Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26486.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26487. 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 24-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------------------ 2_deoxyguanosine_5_triphosphate_3581 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.8851 0.4806 3.4637 P -1.6631 2.3543 1.7733 P 0.6948 1.2921 5.4011 O -1.2737 1.8281 3.0676 O -0.3909 0.5072 4.8316 O -0.6252 2.1033 0.7778 O 0.114 -0.097 2.5914 O -2.9401 1.8026 1.3792 O 0.7978 0.9564 6.7974 O 0.4403 2.7104 5.3038 O 1.2975 2.9882 -3.256 O 0.8565 0.3531 -1.0038 O -2.0348 -0.3885 3.4615 O -1.8284 3.7751 1.9474 O 1.9642 0.9928 4.7873 O 0.4605 -5.9072 -1.9757 N -2.8075 -2.9223 -1.9115 N 1.6867 -1.5783 -2.0832 N -0.6988 -2.1657 -2.0538 N -1.1318 -4.3926 -1.9448 N 2.4311 -3.6973 -2.0619 C -0.6904 2.2301 -0.5515 C 1.6772 -0.142 -2.0716 C 0.5986 1.741 -1.2553 C 0.5396 1.8698 -2.7995 C 1.0772 0.5246 -3.3256 C -1.5529 -3.1657 -1.9722 C 0.621 -2.3999 -2.0672 C 0.1411 -4.7295 -1.9906 C 1.0922 -3.7153 -2.0422 C 2.766 -2.3937 -2.0852 H 0.4583 -0.8866 2.7696 H -3.6343 1.8576 1.918 H 1.0648 3.292 5.5202 H 0.9633 0.1262 7.0397 H 0.863 3.7664 -2.8446 H -3.1149 -2.0385 -1.9676 H -3.4208 -3.6222 -1.8045 H -1.0123 -1.2856 -2.1005 H -0.8488 3.2806 -0.8155 H -1.5273 1.6437 -0.9446 H 2.7 0.2335 -1.9345 H 1.4481 2.3069 -0.8542 H -0.4813 2.0131 -3.1679 H 1.8189 0.6444 -4.1194 H 0.2515 -0.0691 -3.7284 H 3.7382 -2.0771 -2.0975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4573 estimate D2E/DX2 ! ! R2 R(1,5) 1.4547 estimate D2E/DX2 ! ! R3 R(1,7) 1.4466 estimate D2E/DX2 ! ! R4 R(1,13) 1.4412 estimate D2E/DX2 ! ! R5 R(2,4) 1.4504 estimate D2E/DX2 ! ! R6 R(2,6) 1.4599 estimate D2E/DX2 ! ! R7 R(2,8) 1.4458 estimate D2E/DX2 ! ! R8 R(2,14) 1.4409 estimate D2E/DX2 ! ! R9 R(3,5) 1.4557 estimate D2E/DX2 ! ! R10 R(3,9) 1.4398 estimate D2E/DX2 ! ! R11 R(3,10) 1.4442 estimate D2E/DX2 ! ! R12 R(3,15) 1.4414 estimate D2E/DX2 ! ! R13 R(6,22) 1.3369 estimate D2E/DX2 ! ! R14 R(7,32) 0.8796 estimate D2E/DX2 ! ! R15 R(8,33) 0.8805 estimate D2E/DX2 ! ! R16 R(9,35) 0.8805 estimate D2E/DX2 ! ! R17 R(10,34) 0.8804 estimate D2E/DX2 ! ! R18 R(11,25) 1.4261 estimate D2E/DX2 ! ! R19 R(11,36) 0.9816 estimate D2E/DX2 ! ! R20 R(12,23) 1.4349 estimate D2E/DX2 ! ! R21 R(12,24) 1.4339 estimate D2E/DX2 ! ! R22 R(16,29) 1.2203 estimate D2E/DX2 ! ! R23 R(17,27) 1.2794 estimate D2E/DX2 ! ! R24 R(17,37) 0.9374 estimate D2E/DX2 ! ! R25 R(17,38) 0.9367 estimate D2E/DX2 ! ! R26 R(18,23) 1.4364 estimate D2E/DX2 ! ! R27 R(18,28) 1.3457 estimate D2E/DX2 ! ! R28 R(18,31) 1.3527 estimate D2E/DX2 ! ! R29 R(19,27) 1.3176 estimate D2E/DX2 ! ! R30 R(19,28) 1.3405 estimate D2E/DX2 ! ! R31 R(19,39) 0.9354 estimate D2E/DX2 ! ! R32 R(20,27) 1.2974 estimate D2E/DX2 ! ! R33 R(20,29) 1.3175 estimate D2E/DX2 ! ! R34 R(21,30) 1.3392 estimate D2E/DX2 ! ! R35 R(21,31) 1.3461 estimate D2E/DX2 ! ! R36 R(22,24) 1.5479 estimate D2E/DX2 ! ! R37 R(22,40) 1.0947 estimate D2E/DX2 ! ! R38 R(22,41) 1.0949 estimate D2E/DX2 ! ! R39 R(23,26) 1.5417 estimate D2E/DX2 ! ! R40 R(23,42) 1.0981 estimate D2E/DX2 ! ! R41 R(24,25) 1.5507 estimate D2E/DX2 ! ! R42 R(24,43) 1.0967 estimate D2E/DX2 ! ! R43 R(25,26) 1.5412 estimate D2E/DX2 ! ! R44 R(25,44) 1.0948 estimate D2E/DX2 ! ! R45 R(26,45) 1.093 estimate D2E/DX2 ! ! R46 R(26,46) 1.0939 estimate D2E/DX2 ! ! R47 R(28,30) 1.3975 estimate D2E/DX2 ! ! R48 R(29,30) 1.3914 estimate D2E/DX2 ! ! R49 R(31,47) 1.0225 estimate D2E/DX2 ! ! A1 A(4,1,5) 109.225 estimate D2E/DX2 ! ! A2 A(4,1,7) 112.9213 estimate D2E/DX2 ! ! A3 A(4,1,13) 110.149 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.8578 estimate D2E/DX2 ! ! A5 A(5,1,13) 106.4676 estimate D2E/DX2 ! ! A6 A(7,1,13) 108.0138 estimate D2E/DX2 ! ! A7 A(4,2,6) 110.8093 estimate D2E/DX2 ! ! A8 A(4,2,8) 109.9943 estimate D2E/DX2 ! ! A9 A(4,2,14) 106.302 estimate D2E/DX2 ! ! A10 A(6,2,8) 112.1142 estimate D2E/DX2 ! ! A11 A(6,2,14) 109.4799 estimate D2E/DX2 ! ! A12 A(8,2,14) 107.9303 estimate D2E/DX2 ! ! A13 A(5,3,9) 107.8808 estimate D2E/DX2 ! ! A14 A(5,3,10) 111.8215 estimate D2E/DX2 ! ! A15 A(5,3,15) 112.2258 estimate D2E/DX2 ! ! A16 A(9,3,10) 107.8736 estimate D2E/DX2 ! ! A17 A(9,3,15) 107.551 estimate D2E/DX2 ! ! A18 A(10,3,15) 109.2938 estimate D2E/DX2 ! ! A19 A(1,4,2) 130.5117 estimate D2E/DX2 ! ! A20 A(1,5,3) 129.1321 estimate D2E/DX2 ! ! A21 A(2,6,22) 128.8318 estimate D2E/DX2 ! ! A22 A(1,7,32) 120.4358 estimate D2E/DX2 ! ! A23 A(2,8,33) 120.38 estimate D2E/DX2 ! ! A24 A(3,9,35) 120.0097 estimate D2E/DX2 ! ! A25 A(3,10,34) 120.4771 estimate D2E/DX2 ! ! A26 A(25,11,36) 104.6152 estimate D2E/DX2 ! ! A27 A(23,12,24) 107.8381 estimate D2E/DX2 ! ! A28 A(27,17,37) 119.873 estimate D2E/DX2 ! ! A29 A(27,17,38) 120.3511 estimate D2E/DX2 ! ! A30 A(37,17,38) 119.7741 estimate D2E/DX2 ! ! A31 A(23,18,28) 127.24 estimate D2E/DX2 ! ! A32 A(23,18,31) 127.449 estimate D2E/DX2 ! ! A33 A(28,18,31) 105.2989 estimate D2E/DX2 ! ! A34 A(27,19,28) 120.413 estimate D2E/DX2 ! ! A35 A(27,19,39) 119.9931 estimate D2E/DX2 ! ! A36 A(28,19,39) 119.5936 estimate D2E/DX2 ! ! A37 A(27,20,29) 123.6858 estimate D2E/DX2 ! ! A38 A(30,21,31) 105.1893 estimate D2E/DX2 ! ! A39 A(6,22,24) 112.4267 estimate D2E/DX2 ! ! A40 A(6,22,40) 109.7467 estimate D2E/DX2 ! ! A41 A(6,22,41) 110.088 estimate D2E/DX2 ! ! A42 A(24,22,40) 108.3041 estimate D2E/DX2 ! ! A43 A(24,22,41) 107.7004 estimate D2E/DX2 ! ! A44 A(40,22,41) 108.4677 estimate D2E/DX2 ! ! A45 A(12,23,18) 110.7825 estimate D2E/DX2 ! ! A46 A(12,23,26) 103.5039 estimate D2E/DX2 ! ! A47 A(12,23,42) 108.7736 estimate D2E/DX2 ! ! A48 A(18,23,26) 115.3634 estimate D2E/DX2 ! ! A49 A(18,23,42) 109.6802 estimate D2E/DX2 ! ! A50 A(26,23,42) 108.4319 estimate D2E/DX2 ! ! A51 A(12,24,22) 112.0777 estimate D2E/DX2 ! ! A52 A(12,24,25) 105.183 estimate D2E/DX2 ! ! A53 A(12,24,43) 107.2165 estimate D2E/DX2 ! ! A54 A(22,24,25) 113.2562 estimate D2E/DX2 ! ! A55 A(22,24,43) 108.4027 estimate D2E/DX2 ! ! A56 A(25,24,43) 110.5371 estimate D2E/DX2 ! ! A57 A(11,25,24) 111.3273 estimate D2E/DX2 ! ! A58 A(11,25,26) 112.9459 estimate D2E/DX2 ! ! A59 A(11,25,44) 106.5727 estimate D2E/DX2 ! ! A60 A(24,25,26) 104.7237 estimate D2E/DX2 ! ! A61 A(24,25,44) 112.4241 estimate D2E/DX2 ! ! A62 A(26,25,44) 108.9451 estimate D2E/DX2 ! ! A63 A(23,26,25) 103.6203 estimate D2E/DX2 ! ! A64 A(23,26,45) 111.9646 estimate D2E/DX2 ! ! A65 A(23,26,46) 111.0152 estimate D2E/DX2 ! ! A66 A(25,26,45) 112.8896 estimate D2E/DX2 ! ! A67 A(25,26,46) 109.641 estimate D2E/DX2 ! ! A68 A(45,26,46) 107.716 estimate D2E/DX2 ! ! A69 A(17,27,19) 119.6161 estimate D2E/DX2 ! ! A70 A(17,27,20) 119.8121 estimate D2E/DX2 ! ! A71 A(19,27,20) 120.5705 estimate D2E/DX2 ! ! A72 A(18,28,19) 132.3101 estimate D2E/DX2 ! ! A73 A(18,28,30) 107.9305 estimate D2E/DX2 ! ! A74 A(19,28,30) 119.7522 estimate D2E/DX2 ! ! A75 A(16,29,20) 119.9481 estimate D2E/DX2 ! ! A76 A(16,29,30) 121.6685 estimate D2E/DX2 ! ! A77 A(20,29,30) 118.3804 estimate D2E/DX2 ! ! A78 A(21,30,28) 108.917 estimate D2E/DX2 ! ! A79 A(21,30,29) 133.9307 estimate D2E/DX2 ! ! A80 A(28,30,29) 117.1484 estimate D2E/DX2 ! ! A81 A(18,31,21) 112.6575 estimate D2E/DX2 ! ! A82 A(18,31,47) 124.8896 estimate D2E/DX2 ! ! A83 A(21,31,47) 122.452 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 171.398 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 48.8471 estimate D2E/DX2 ! ! D3 D(13,1,4,2) -72.0033 estimate D2E/DX2 ! ! D4 D(4,1,5,3) -56.7901 estimate D2E/DX2 ! ! D5 D(7,1,5,3) 67.5768 estimate D2E/DX2 ! ! D6 D(13,1,5,3) -175.704 estimate D2E/DX2 ! ! D7 D(4,1,7,32) 175.9797 estimate D2E/DX2 ! ! D8 D(5,1,7,32) 53.783 estimate D2E/DX2 ! ! D9 D(13,1,7,32) -61.9624 estimate D2E/DX2 ! ! D10 D(6,2,4,1) -56.3315 estimate D2E/DX2 ! ! D11 D(8,2,4,1) 68.1986 estimate D2E/DX2 ! ! D12 D(14,2,4,1) -175.2025 estimate D2E/DX2 ! ! D13 D(4,2,6,22) 167.9055 estimate D2E/DX2 ! ! D14 D(8,2,6,22) 44.5889 estimate D2E/DX2 ! ! D15 D(14,2,6,22) -75.1612 estimate D2E/DX2 ! ! D16 D(4,2,8,33) 53.2852 estimate D2E/DX2 ! ! D17 D(6,2,8,33) 177.059 estimate D2E/DX2 ! ! D18 D(14,2,8,33) -62.2895 estimate D2E/DX2 ! ! D19 D(9,3,5,1) -179.6995 estimate D2E/DX2 ! ! D20 D(10,3,5,1) 61.8391 estimate D2E/DX2 ! ! D21 D(15,3,5,1) -61.3973 estimate D2E/DX2 ! ! D22 D(5,3,9,35) 59.8363 estimate D2E/DX2 ! ! D23 D(10,3,9,35) -179.2044 estimate D2E/DX2 ! ! D24 D(15,3,9,35) -61.4222 estimate D2E/DX2 ! ! D25 D(5,3,10,34) -172.296 estimate D2E/DX2 ! ! D26 D(9,3,10,34) 69.2382 estimate D2E/DX2 ! ! D27 D(15,3,10,34) -47.4152 estimate D2E/DX2 ! ! D28 D(2,6,22,24) -174.8609 estimate D2E/DX2 ! ! D29 D(2,6,22,40) 64.5326 estimate D2E/DX2 ! ! D30 D(2,6,22,41) -54.7844 estimate D2E/DX2 ! ! D31 D(36,11,25,24) -61.7657 estimate D2E/DX2 ! ! D32 D(36,11,25,26) -179.2548 estimate D2E/DX2 ! ! D33 D(36,11,25,44) 61.1526 estimate D2E/DX2 ! ! D34 D(24,12,23,18) -164.8256 estimate D2E/DX2 ! ! D35 D(24,12,23,26) -40.6079 estimate D2E/DX2 ! ! D36 D(24,12,23,42) 74.5472 estimate D2E/DX2 ! ! D37 D(23,12,24,22) 156.4305 estimate D2E/DX2 ! ! D38 D(23,12,24,25) 32.9558 estimate D2E/DX2 ! ! D39 D(23,12,24,43) -84.7313 estimate D2E/DX2 ! ! D40 D(37,17,27,19) 2.9905 estimate D2E/DX2 ! ! D41 D(37,17,27,20) -177.4262 estimate D2E/DX2 ! ! D42 D(38,17,27,19) -176.5297 estimate D2E/DX2 ! ! D43 D(38,17,27,20) 3.0536 estimate D2E/DX2 ! ! D44 D(28,18,23,12) 51.2523 estimate D2E/DX2 ! ! D45 D(28,18,23,26) -65.8973 estimate D2E/DX2 ! ! D46 D(28,18,23,42) 171.3397 estimate D2E/DX2 ! ! D47 D(31,18,23,12) -127.2924 estimate D2E/DX2 ! ! D48 D(31,18,23,26) 115.5579 estimate D2E/DX2 ! ! D49 D(31,18,23,42) -7.205 estimate D2E/DX2 ! ! D50 D(23,18,28,19) 0.9448 estimate D2E/DX2 ! ! D51 D(23,18,28,30) -178.0438 estimate D2E/DX2 ! ! D52 D(31,18,28,19) 179.747 estimate D2E/DX2 ! ! D53 D(31,18,28,30) 0.7585 estimate D2E/DX2 ! ! D54 D(23,18,31,21) 178.3719 estimate D2E/DX2 ! ! D55 D(23,18,31,47) -1.2992 estimate D2E/DX2 ! ! D56 D(28,18,31,21) -0.427 estimate D2E/DX2 ! ! D57 D(28,18,31,47) 179.9019 estimate D2E/DX2 ! ! D58 D(28,19,27,17) 177.4665 estimate D2E/DX2 ! ! D59 D(28,19,27,20) -2.1136 estimate D2E/DX2 ! ! D60 D(39,19,27,17) -2.3691 estimate D2E/DX2 ! ! D61 D(39,19,27,20) 178.0509 estimate D2E/DX2 ! ! D62 D(27,19,28,18) -176.6187 estimate D2E/DX2 ! ! D63 D(27,19,28,30) 2.2729 estimate D2E/DX2 ! ! D64 D(39,19,28,18) 3.2175 estimate D2E/DX2 ! ! D65 D(39,19,28,30) -177.8909 estimate D2E/DX2 ! ! D66 D(29,20,27,17) -179.3727 estimate D2E/DX2 ! ! D67 D(29,20,27,19) 0.2066 estimate D2E/DX2 ! ! D68 D(27,20,29,16) -179.1719 estimate D2E/DX2 ! ! D69 D(27,20,29,30) 1.4445 estimate D2E/DX2 ! ! D70 D(31,21,30,28) 0.5737 estimate D2E/DX2 ! ! D71 D(31,21,30,29) -178.6597 estimate D2E/DX2 ! ! D72 D(30,21,31,18) -0.0984 estimate D2E/DX2 ! ! D73 D(30,21,31,47) 179.5819 estimate D2E/DX2 ! ! D74 D(6,22,24,12) 60.7641 estimate D2E/DX2 ! ! D75 D(6,22,24,25) 179.576 estimate D2E/DX2 ! ! D76 D(6,22,24,43) -57.3718 estimate D2E/DX2 ! ! D77 D(40,22,24,12) -177.8022 estimate D2E/DX2 ! ! D78 D(40,22,24,25) -58.9903 estimate D2E/DX2 ! ! D79 D(40,22,24,43) 64.0618 estimate D2E/DX2 ! ! D80 D(41,22,24,12) -60.6854 estimate D2E/DX2 ! ! D81 D(41,22,24,25) 58.1265 estimate D2E/DX2 ! ! D82 D(41,22,24,43) -178.8213 estimate D2E/DX2 ! ! D83 D(12,23,26,25) 31.0403 estimate D2E/DX2 ! ! D84 D(12,23,26,45) 152.9955 estimate D2E/DX2 ! ! D85 D(12,23,26,46) -86.578 estimate D2E/DX2 ! ! D86 D(18,23,26,25) 152.2171 estimate D2E/DX2 ! ! D87 D(18,23,26,45) -85.8277 estimate D2E/DX2 ! ! D88 D(18,23,26,46) 34.5988 estimate D2E/DX2 ! ! D89 D(42,23,26,25) -84.3583 estimate D2E/DX2 ! ! D90 D(42,23,26,45) 37.5968 estimate D2E/DX2 ! ! D91 D(42,23,26,46) 158.0234 estimate D2E/DX2 ! ! D92 D(12,24,25,11) -133.9925 estimate D2E/DX2 ! ! D93 D(12,24,25,26) -11.626 estimate D2E/DX2 ! ! D94 D(12,24,25,44) 106.5113 estimate D2E/DX2 ! ! D95 D(22,24,25,11) 103.2879 estimate D2E/DX2 ! ! D96 D(22,24,25,26) -134.3456 estimate D2E/DX2 ! ! D97 D(22,24,25,44) -16.2084 estimate D2E/DX2 ! ! D98 D(43,24,25,11) -18.5779 estimate D2E/DX2 ! ! D99 D(43,24,25,26) 103.7886 estimate D2E/DX2 ! ! D100 D(43,24,25,44) -138.0741 estimate D2E/DX2 ! ! D101 D(11,25,26,23) 109.6414 estimate D2E/DX2 ! ! D102 D(11,25,26,45) -11.6943 estimate D2E/DX2 ! ! D103 D(11,25,26,46) -131.7866 estimate D2E/DX2 ! ! D104 D(24,25,26,23) -11.6646 estimate D2E/DX2 ! ! D105 D(24,25,26,45) -133.0003 estimate D2E/DX2 ! ! D106 D(24,25,26,46) 106.9074 estimate D2E/DX2 ! ! D107 D(44,25,26,23) -132.1423 estimate D2E/DX2 ! ! D108 D(44,25,26,45) 106.522 estimate D2E/DX2 ! ! D109 D(44,25,26,46) -13.5703 estimate D2E/DX2 ! ! D110 D(18,28,30,21) -0.8582 estimate D2E/DX2 ! ! D111 D(18,28,30,29) 178.5214 estimate D2E/DX2 ! ! D112 D(19,28,30,21) -179.9967 estimate D2E/DX2 ! ! D113 D(19,28,30,29) -0.6171 estimate D2E/DX2 ! ! D114 D(16,29,30,21) -1.3664 estimate D2E/DX2 ! ! D115 D(16,29,30,28) 179.4486 estimate D2E/DX2 ! ! D116 D(20,29,30,21) 178.006 estimate D2E/DX2 ! ! D117 D(20,29,30,28) -1.179 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 259 maximum allowed number of steps= 282. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.640736 0.000000 3 P 2.628333 4.455210 0.000000 4 O 1.457279 1.450425 3.099598 0.000000 5 O 1.454679 3.792555 1.455728 2.373986 0.000000 6 O 3.148772 1.459883 4.875997 2.395719 4.362995 7 O 1.446627 3.136279 3.187686 2.420431 2.374548 8 O 3.211830 1.445827 5.445070 2.372390 4.482806 9 O 3.764584 5.766432 1.439777 4.354582 2.340760 10 O 3.180356 4.124988 1.444234 2.952429 2.401657 11 O 7.497077 5.870336 8.842250 6.924220 8.626432 12 O 4.796664 4.250349 6.475385 4.825938 5.969225 13 O 1.441232 3.242088 3.746623 2.376499 2.319884 14 O 3.747361 1.440940 4.945692 2.313731 4.589574 15 O 3.183202 4.908685 1.441425 3.760198 2.405050 16 O 8.497158 9.317567 10.310286 9.395594 9.391951 17 N 6.645910 6.536812 9.137910 7.050552 7.941714 18 N 6.451459 6.446634 8.076993 6.848231 7.515330 19 N 6.122125 6.000581 8.335109 6.519945 7.392424 20 N 7.284285 7.721866 9.466495 7.990081 8.395032 21 N 7.680123 8.251854 9.143589 8.400438 8.553470 22 C 4.384118 2.523146 6.183209 3.687781 5.660022 23 C 6.131277 5.672070 7.672222 6.245037 7.235514 24 C 5.104795 3.829340 6.672213 4.711747 6.289016 25 C 6.571706 5.098738 8.222388 6.141063 7.807445 26 C 7.067330 6.070900 8.768727 6.935333 8.288277 27 C 6.579549 6.671680 8.904476 7.100393 7.818704 28 C 6.415331 6.524490 8.331375 6.916071 7.554377 29 C 7.612333 8.222062 9.550051 8.401736 8.616755 30 C 7.199321 7.680479 8.979682 7.901697 8.202330 31 C 7.237570 7.553043 8.597655 7.790643 8.137774 32 H 2.038562 3.999548 3.424538 3.233918 2.629765 33 H 3.441427 2.037959 5.585059 2.625811 4.564240 34 H 3.991901 4.728634 2.037323 3.691454 3.216884 35 H 4.041034 6.292645 2.028897 4.866026 2.618153 36 H 7.324410 5.449790 8.610576 6.578495 8.433190 37 H 6.388810 5.949685 8.938929 6.610133 7.754346 38 H 7.142596 7.183921 9.644127 7.619263 8.382724 39 H 5.839175 5.355253 8.113737 6.039264 7.187091 40 H 5.113988 2.867578 6.706933 4.167585 6.308023 41 H 4.604165 2.812539 6.732701 4.024434 5.995625 42 H 6.484949 6.105916 7.678052 6.584379 7.443701 43 H 5.236741 4.072538 6.381697 4.797704 6.240926 44 H 6.818338 5.092006 8.679333 6.288369 8.140510 45 H 8.052444 7.054927 9.608488 7.913172 9.220761 46 H 7.302077 6.309300 9.241058 7.218810 8.603395 47 H 7.670963 7.987142 8.766002 8.188283 8.469976 6 7 8 9 10 6 O 0.000000 7 O 2.945655 0.000000 8 O 2.410573 3.795449 0.000000 9 O 6.290937 4.389495 6.636629 0.000000 10 O 4.689194 3.917280 5.258678 2.331344 0.000000 11 O 4.555367 6.716489 6.391242 10.268825 8.607098 12 O 2.903917 3.698562 4.711041 7.824713 6.746548 13 O 3.924065 2.336533 3.155386 4.578276 4.373028 14 O 2.368664 4.379590 2.334413 6.193908 4.188795 15 O 4.900438 3.071300 6.026863 2.324288 2.353549 16 O 8.539825 7.398438 9.069755 11.144059 11.280716 17 N 6.103394 6.065772 5.759424 10.192519 9.712676 18 N 5.204266 5.149711 6.695220 9.277926 8.632163 19 N 5.123254 5.149568 5.705815 9.504265 8.899898 20 N 7.061580 6.370346 7.259437 10.428865 10.269679 21 N 7.145056 6.323315 8.422580 10.139615 9.963706 22 C 1.336925 3.992527 2.995248 7.605484 5.982784 23 C 4.296685 4.918251 6.083498 8.979921 8.003914 24 C 2.400509 4.290709 4.412118 8.093285 6.632239 25 C 3.769397 5.754237 5.438231 9.643726 8.147389 26 C 4.714695 6.027025 6.317209 10.136057 8.924680 27 C 6.015437 5.746470 6.151440 9.971127 9.562509 28 C 5.470452 5.221394 6.497701 9.480356 8.971034 29 C 7.412045 6.515790 7.969798 10.487595 10.423526 30 C 6.690140 5.959800 7.642816 10.002499 9.781529 31 C 6.318229 5.846240 7.884832 9.695234 9.276747 32 H 3.752431 0.879640 4.551278 4.442418 4.400103 33 H 3.227245 4.280617 0.880479 6.653136 5.365937 34 H 5.172955 4.578997 5.950245 2.675361 0.880391 35 H 6.756008 4.534148 7.077295 0.880529 3.156734 36 H 4.254694 6.710958 6.013366 10.043332 8.227407 37 H 5.557907 5.914364 5.097615 10.055042 9.384282 38 H 6.874955 6.651750 6.308365 10.618514 10.273161 39 H 4.463082 4.969431 5.036041 9.352842 8.538250 40 H 1.993649 4.893070 3.372644 8.128311 6.279549 41 H 1.997918 4.269332 2.724206 8.112770 6.637153 42 H 4.680778 5.223064 6.727066 8.965881 7.977109 43 H 2.646403 4.408029 4.949615 7.797033 6.252954 44 H 3.949353 6.162503 5.173599 10.102471 8.550162 45 H 5.664325 6.963562 7.363702 10.968888 9.745029 46 H 5.078756 6.321357 6.306913 10.589738 9.452085 47 H 6.691962 6.248312 8.469900 9.847199 9.411458 11 12 13 14 15 11 O 0.000000 12 O 3.494372 0.000000 13 O 8.223815 5.371079 0.000000 14 O 6.120934 5.256268 4.435162 0.000000 15 O 8.313891 5.930688 4.433705 5.494546 0.000000 16 O 9.025956 6.347658 8.139147 10.694705 9.778000 17 N 7.320705 4.997706 5.990521 7.791336 9.108845 18 N 4.730736 2.363185 6.782985 7.567070 7.341072 19 N 5.656252 3.140989 5.946585 7.251117 7.991767 20 N 7.880162 5.230725 6.787953 9.074458 9.160181 21 N 6.885262 4.472659 7.835839 9.489710 8.314239 22 C 3.441044 2.473985 4.976811 3.150646 6.089384 23 C 3.368253 1.434876 6.667451 6.617044 6.958064 24 C 2.459018 1.433887 5.806700 4.503907 6.240007 25 C 1.426052 2.371781 7.136356 5.636546 7.769051 26 C 2.474409 2.338563 7.522169 6.841987 8.174664 27 C 6.902420 4.373209 6.121288 7.975830 8.680666 28 C 5.559003 2.960623 6.454884 7.761907 7.765228 29 C 7.905782 5.226700 7.300974 9.576795 9.055846 30 C 6.815598 4.205438 7.150975 8.975127 8.340783 31 C 5.700185 3.515754 7.604892 8.684726 7.703410 32 H 7.212918 3.991737 2.634839 5.257039 3.141814 33 H 7.236794 5.564865 3.160025 2.634188 6.350115 34 H 8.784539 7.158428 5.233722 4.622650 2.575341 35 H 10.691313 8.047408 4.696492 6.858541 2.612681 36 H 0.981649 3.878041 8.088717 5.496087 8.194596 37 H 6.811531 4.735048 5.776179 7.126026 8.978570 38 H 8.250248 5.894016 6.333133 8.445859 9.682369 39 H 4.993568 2.716708 5.725918 6.531631 7.841712 40 H 3.263149 3.393193 5.758613 2.972838 6.673707 41 H 3.889697 2.711394 4.878638 3.605162 6.743065 42 H 3.361806 2.068574 7.205694 6.936749 6.804450 43 H 2.501098 2.046877 6.166120 4.554122 5.815474 44 H 2.030446 3.037867 7.220110 5.575448 8.384908 45 H 2.551610 3.273841 8.566676 7.740164 8.914696 46 H 3.265633 2.822716 7.551414 7.163698 8.750892 47 H 5.740767 3.925079 8.190322 9.033078 7.744148 16 17 18 19 20 16 O 0.000000 17 N 4.426463 0.000000 18 N 4.500500 4.694002 0.000000 19 N 3.917767 2.244840 2.456932 0.000000 20 N 2.197814 2.229543 3.985396 2.271223 0.000000 21 N 2.962153 5.297752 2.246051 3.484557 3.631998 22 C 8.340777 5.734016 4.743482 4.645431 6.782055 23 C 5.892969 5.279037 1.436378 3.121066 5.096485 24 C 7.683294 5.811926 3.589865 4.193227 6.410206 25 C 7.820910 5.912347 3.703825 4.286603 6.537717 26 C 6.600803 5.382536 2.517387 3.465453 5.564633 27 C 3.401414 1.279433 3.609317 1.317629 1.297443 28 C 3.512163 3.471564 1.345734 1.340485 2.656717 29 C 1.220334 3.459259 3.511056 2.698610 1.317526 30 C 2.282081 3.981657 2.218531 2.368349 2.326886 31 C 4.203808 5.601205 1.352690 3.472436 4.382711 32 H 6.908278 6.059886 5.053423 5.122515 6.086544 33 H 9.603146 6.180300 7.491866 6.370188 7.762006 34 H 11.881876 10.432756 9.050871 9.500645 10.936378 35 H 10.859657 10.180190 9.308917 9.524029 10.272791 36 H 9.720881 7.686479 5.461138 6.185014 8.447375 37 H 5.267864 0.937414 4.824988 2.420981 3.078148 38 H 4.507219 0.936721 5.508335 3.097229 2.419240 39 H 4.852206 2.436647 2.714880 0.935435 3.113193 40 H 9.352860 6.596491 5.625365 5.587313 7.761018 41 H 7.875951 4.839645 4.691214 4.053180 6.131373 42 H 6.536456 6.347610 2.081227 4.161999 6.006963 43 H 8.348925 6.824408 4.081930 5.104152 7.261446 44 H 8.064706 5.598921 4.333007 4.330230 6.553786 45 H 7.025963 6.244978 3.017281 4.301416 6.229517 46 H 6.099102 4.560631 2.654085 2.846592 4.877233 47 H 5.042600 6.602662 2.111317 4.438100 5.394604 21 22 23 24 25 21 N 0.000000 22 C 6.867251 0.000000 23 C 3.634366 3.680094 0.000000 24 C 5.795150 1.547926 2.318494 0.000000 25 C 5.925743 2.587706 2.423079 1.550685 0.000000 26 C 4.610252 3.705236 1.541711 2.448434 1.541220 27 C 4.020311 5.645968 4.425629 5.405423 5.515364 28 C 2.227047 5.045197 2.492727 4.219803 4.332808 29 C 2.512891 7.155308 4.838525 6.528196 6.660622 30 C 1.339166 6.383387 3.620989 5.534805 5.663233 31 C 1.346133 5.973145 2.501164 4.741529 4.862562 32 H 5.927509 4.697131 5.047511 4.808720 6.214437 33 H 9.137045 3.860535 6.937387 5.291585 6.298920 34 H 10.402179 6.408892 8.354808 6.966372 8.456707 35 H 9.980617 8.049064 9.143160 8.458582 10.001476 36 H 7.666706 3.167266 4.066453 2.588055 1.924503 37 H 5.789527 5.109255 5.154779 5.346221 5.415001 38 H 5.858040 6.578336 6.178409 6.724664 6.843746 39 H 4.204140 3.855278 2.922681 3.531242 3.585184 40 H 7.810400 1.094686 4.435387 2.158416 2.802547 41 H 6.741185 1.094895 3.837665 2.150687 2.786369 42 H 3.942046 4.170601 1.098142 2.673902 2.844825 43 H 6.202842 2.161182 2.744387 1.096711 2.191032 44 H 6.504920 2.633697 3.241211 2.213202 1.094756 45 H 4.843393 4.641222 2.198178 3.300717 2.209151 46 H 4.548815 4.033136 2.186989 3.084342 2.169145 47 H 2.082024 6.368248 2.827190 5.014407 5.128534 26 27 28 29 30 26 C 0.000000 27 C 4.729422 0.000000 28 C 3.216269 2.306798 0.000000 29 C 5.501279 2.305525 2.379750 0.000000 30 C 4.429909 2.702501 1.397473 1.391350 0.000000 31 C 3.592647 4.388810 2.145084 3.514970 2.133092 32 H 6.286970 5.632396 5.070620 6.126010 5.617543 33 H 7.174292 6.685763 7.219121 8.539361 8.311450 34 H 9.268594 10.231828 9.495437 11.027683 10.309845 35 H 10.373579 9.918781 9.456954 10.285920 9.861777 36 H 3.284282 7.392676 6.219821 8.569176 7.528095 37 H 5.097779 1.926252 3.754661 4.224162 4.529560 38 H 6.304102 1.930173 4.230742 3.734686 4.520214 39 H 3.023856 1.960481 1.977484 3.633574 3.214928 40 H 4.195904 6.586994 5.999595 8.156130 7.363076 41 H 3.702022 4.918023 4.714459 6.670484 6.065096 42 H 2.157169 5.444551 3.357774 5.584128 4.264932 43 H 3.069524 6.340763 4.930459 7.246418 6.148569 44 H 2.160885 5.421992 4.679869 6.872850 6.046294 45 H 1.092973 5.522351 3.861897 6.018771 4.883629 46 H 1.093850 3.991119 2.885956 4.975084 4.104244 47 H 3.918928 5.403378 3.134016 4.470546 3.112567 31 32 33 34 35 31 C 0.000000 32 H 5.582644 0.000000 33 H 8.663891 5.000523 0.000000 34 H 9.646936 5.039280 6.092199 0.000000 35 H 9.636567 4.417527 7.097005 3.513043 0.000000 36 H 6.491913 7.302974 6.822872 8.380672 10.533779 37 H 5.892791 6.044476 5.526957 10.097092 10.121714 38 H 6.313834 6.591913 6.628031 11.026241 10.558916 39 H 3.937470 5.102915 5.736108 9.129284 9.457242 40 H 6.846649 5.650399 4.154030 6.618390 8.656680 41 H 6.002832 4.913279 3.560854 7.157480 8.500291 42 H 2.632346 5.329953 7.589652 8.221974 9.141330 43 H 5.034666 4.930525 5.806699 6.461448 8.203910 44 H 5.580061 6.674205 5.985981 8.916787 10.480571 45 H 3.776906 7.187038 8.225536 10.024986 11.203843 46 H 3.798234 6.552486 7.119933 9.873958 10.793367 47 H 1.022526 5.988631 9.271454 9.695548 9.800154 36 37 38 39 40 36 H 0.000000 37 H 7.091522 0.000000 38 H 8.603729 1.621198 0.000000 39 H 5.439958 2.237286 3.368707 0.000000 40 H 2.698797 5.895368 7.432493 4.746382 0.000000 41 H 3.718789 4.138309 5.661667 3.190945 1.776646 42 H 4.084634 6.243088 7.235158 4.014523 4.809466 43 H 2.536567 6.398682 7.730685 4.529116 2.495063 44 H 2.232874 4.979160 6.500471 3.507524 2.697295 45 H 3.505103 6.014198 7.142625 3.977003 4.998193 46 H 3.983227 4.279206 5.460009 2.393140 4.573416 47 H 6.555259 6.854440 7.329697 4.815987 7.168615 41 42 43 44 45 41 H 0.000000 42 H 4.564935 0.000000 43 H 3.049756 2.652035 0.000000 44 H 2.484680 3.848236 3.026898 0.000000 45 H 4.719641 2.391436 3.682788 2.840706 0.000000 46 H 3.721204 3.050376 3.916408 2.277436 1.765986 47 H 6.549734 2.538366 5.099981 5.973246 3.895941 46 47 46 H 0.000000 47 H 4.341541 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.640951 -1.013715 0.615438 2 15 0 2.273265 1.506370 1.313625 3 15 0 4.559356 -1.433801 -1.131385 4 8 0 3.052950 0.354053 0.903764 5 8 0 3.764663 -1.743016 0.048443 6 8 0 1.204263 1.776223 0.356717 7 8 0 1.507341 -1.083661 -0.280533 8 8 0 1.767365 1.309685 2.653699 9 8 0 5.552102 -2.466133 -1.278705 10 8 0 5.248674 -0.171644 -0.998675 11 8 0 -1.913495 4.583270 -1.418512 12 8 0 -1.360314 1.177354 -0.866817 13 8 0 2.286898 -1.693317 1.836067 14 8 0 3.184887 2.621895 1.342890 15 8 0 3.765885 -1.418903 -2.334668 16 8 0 -5.446227 -3.576324 0.133489 17 7 0 -3.516040 -0.935921 3.116143 18 7 0 -3.367224 0.081662 -1.463816 19 7 0 -3.431913 -0.319117 0.959344 20 7 0 -4.474316 -2.238711 1.581442 21 7 0 -4.535510 -1.754938 -2.017673 22 6 0 0.154442 2.594579 0.481364 23 6 0 -2.599059 1.289589 -1.582206 24 6 0 -0.816949 2.496131 -0.719794 25 6 0 -2.047791 3.430373 -0.590008 26 6 0 -3.251216 2.548895 -0.977464 27 6 0 -3.811519 -1.167756 1.893076 28 6 0 -3.688611 -0.571417 -0.331916 29 6 0 -4.808212 -2.558344 0.347659 30 6 0 -4.404735 -1.718211 -0.685414 31 6 0 -3.898607 -0.656607 -2.464996 32 1 0 1.209628 -1.861857 -0.562570 33 1 0 2.315537 1.101490 3.310514 34 1 0 5.680509 0.175399 -1.682903 35 1 0 5.303625 -3.304446 -1.382730 36 1 0 -1.115495 5.041935 -1.077253 37 1 0 -3.068930 -0.144895 3.346610 38 1 0 -3.738159 -1.555738 3.782429 39 1 0 -2.978251 0.464059 1.195703 40 1 0 0.500120 3.630275 0.559973 41 1 0 -0.409551 2.347519 1.386718 42 1 0 -2.379673 1.486153 -2.640104 43 1 0 -0.258174 2.721019 -1.636292 44 1 0 -2.189096 3.795326 0.432407 45 1 0 -3.926957 3.038429 -1.683381 46 1 0 -3.828286 2.300311 -0.082084 47 1 0 -3.831794 -0.427862 -3.459366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1721716 0.0721440 0.0638345 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4222.6771588574 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. EnCoef did 1 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2666.26148971 A.U. after 17 cycles Convg = 0.6147D-08 -V/T = 2.0042 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.26245 -77.24795 -77.24377 -19.25785 -19.25453 Alpha occ. eigenvalues -- -19.22969 -19.21691 -19.21659 -19.21452 -19.21017 Alpha occ. eigenvalues -- -19.20147 -19.18702 -19.08420 -19.07949 -19.06903 Alpha occ. eigenvalues -- -19.04882 -14.42654 -14.40652 -14.36854 -14.31761 Alpha occ. eigenvalues -- -14.28034 -10.32638 -10.30538 -10.30223 -10.28772 Alpha occ. eigenvalues -- -10.28625 -10.26783 -10.24339 -10.23554 -10.22854 Alpha occ. eigenvalues -- -10.18920 -6.72346 -6.70831 -6.70592 -4.88782 Alpha occ. eigenvalues -- -4.88627 -4.88236 -4.87276 -4.87112 -4.86982 Alpha occ. eigenvalues -- -4.86872 -4.86727 -4.86515 -1.26455 -1.22820 Alpha occ. eigenvalues -- -1.18317 -1.16028 -1.14467 -1.13823 -1.13191 Alpha occ. eigenvalues -- -1.10232 -1.07509 -1.05819 -1.04075 -0.98185 Alpha occ. eigenvalues -- -0.97951 -0.96781 -0.96160 -0.95596 -0.90748 Alpha occ. eigenvalues -- -0.88209 -0.83472 -0.81898 -0.79451 -0.77806 Alpha occ. eigenvalues -- -0.76108 -0.74350 -0.70463 -0.69270 -0.68707 Alpha occ. eigenvalues -- -0.68389 -0.68115 -0.66915 -0.66519 -0.65227 Alpha occ. eigenvalues -- -0.64009 -0.61469 -0.60639 -0.59410 -0.57283 Alpha occ. eigenvalues -- -0.56562 -0.55991 -0.55487 -0.54467 -0.53825 Alpha occ. eigenvalues -- -0.53254 -0.52719 -0.51899 -0.50790 -0.50257 Alpha occ. eigenvalues -- -0.49548 -0.49033 -0.48848 -0.47940 -0.47337 Alpha occ. eigenvalues -- -0.47059 -0.46656 -0.45682 -0.44981 -0.44364 Alpha occ. eigenvalues -- -0.44289 -0.43617 -0.43245 -0.42394 -0.42171 Alpha occ. eigenvalues -- -0.41106 -0.40820 -0.39561 -0.38825 -0.37057 Alpha occ. eigenvalues -- -0.37012 -0.36337 -0.35869 -0.35804 -0.34625 Alpha occ. eigenvalues -- -0.34014 -0.31483 -0.30533 -0.29727 -0.28985 Alpha occ. eigenvalues -- -0.28408 -0.28299 -0.27918 -0.27733 -0.26925 Alpha occ. eigenvalues -- -0.26838 -0.24623 -0.23304 -0.20059 -0.19398 Alpha virt. eigenvalues -- 0.00116 0.01220 0.01685 0.02084 0.02887 Alpha virt. eigenvalues -- 0.04750 0.04961 0.05457 0.06281 0.06910 Alpha virt. eigenvalues -- 0.07345 0.08784 0.08910 0.09898 0.11013 Alpha virt. eigenvalues -- 0.11118 0.11489 0.11686 0.12076 0.13545 Alpha virt. eigenvalues -- 0.13846 0.14214 0.14698 0.15237 0.15808 Alpha virt. eigenvalues -- 0.16685 0.16921 0.17768 0.18131 0.19832 Alpha virt. eigenvalues -- 0.19969 0.20797 0.21286 0.21369 0.21679 Alpha virt. eigenvalues -- 0.22058 0.23236 0.23696 0.23954 0.24724 Alpha virt. eigenvalues -- 0.26198 0.27077 0.27366 0.27906 0.28500 Alpha virt. eigenvalues -- 0.31173 0.32278 0.32861 0.33877 0.34350 Alpha virt. eigenvalues -- 0.35386 0.35708 0.35756 0.37602 0.38123 Alpha virt. eigenvalues -- 0.40398 0.40643 0.41032 0.42306 0.42439 Alpha virt. eigenvalues -- 0.43014 0.43803 0.44790 0.45356 0.46922 Alpha virt. eigenvalues -- 0.48647 0.50090 0.50436 0.51398 0.53145 Alpha virt. eigenvalues -- 0.54208 0.54738 0.55032 0.55846 0.57281 Alpha virt. eigenvalues -- 0.57547 0.58558 0.59388 0.59424 0.59715 Alpha virt. eigenvalues -- 0.60007 0.61537 0.62221 0.62481 0.62891 Alpha virt. eigenvalues -- 0.63919 0.64342 0.65053 0.65462 0.66693 Alpha virt. eigenvalues -- 0.67169 0.67438 0.70351 0.71057 0.71172 Alpha virt. eigenvalues -- 0.71993 0.73474 0.74200 0.74334 0.74894 Alpha virt. eigenvalues -- 0.75379 0.76670 0.76905 0.77954 0.78009 Alpha virt. eigenvalues -- 0.79058 0.79784 0.80174 0.80392 0.81765 Alpha virt. eigenvalues -- 0.82462 0.82551 0.83145 0.83460 0.84200 Alpha virt. eigenvalues -- 0.84336 0.84978 0.86240 0.86292 0.86725 Alpha virt. eigenvalues -- 0.86922 0.87623 0.88410 0.89111 0.90223 Alpha virt. eigenvalues -- 0.91284 0.92388 0.92794 0.93085 0.94166 Alpha virt. eigenvalues -- 0.94381 0.95226 0.95571 0.95891 0.96198 Alpha virt. eigenvalues -- 0.96528 0.96813 0.98381 0.98783 1.00158 Alpha virt. eigenvalues -- 1.00293 1.01253 1.01650 1.02351 1.02640 Alpha virt. eigenvalues -- 1.03976 1.04220 1.05057 1.05862 1.05926 Alpha virt. eigenvalues -- 1.07016 1.08001 1.08398 1.08773 1.09946 Alpha virt. eigenvalues -- 1.11057 1.11965 1.12458 1.12699 1.14337 Alpha virt. eigenvalues -- 1.15313 1.16102 1.16865 1.17347 1.17869 Alpha virt. eigenvalues -- 1.18304 1.18925 1.19755 1.21270 1.23190 Alpha virt. eigenvalues -- 1.23316 1.24520 1.25043 1.25476 1.26615 Alpha virt. eigenvalues -- 1.26707 1.27328 1.28091 1.28522 1.29645 Alpha virt. eigenvalues -- 1.30517 1.30733 1.31388 1.31690 1.32536 Alpha virt. eigenvalues -- 1.33078 1.34009 1.34107 1.35042 1.37596 Alpha virt. eigenvalues -- 1.38230 1.38439 1.38731 1.39944 1.40166 Alpha virt. eigenvalues -- 1.41564 1.42870 1.43252 1.44623 1.45842 Alpha virt. eigenvalues -- 1.47449 1.48694 1.49199 1.49542 1.50083 Alpha virt. eigenvalues -- 1.51328 1.54567 1.55869 1.56911 1.59145 Alpha virt. eigenvalues -- 1.60993 1.61790 1.61911 1.63185 1.63686 Alpha virt. eigenvalues -- 1.63844 1.64144 1.64520 1.65246 1.66504 Alpha virt. eigenvalues -- 1.66948 1.68363 1.69487 1.71629 1.72839 Alpha virt. eigenvalues -- 1.73670 1.74536 1.74881 1.76347 1.76900 Alpha virt. eigenvalues -- 1.77154 1.78421 1.78769 1.78994 1.79721 Alpha virt. eigenvalues -- 1.81552 1.82550 1.82883 1.84134 1.85876 Alpha virt. eigenvalues -- 1.86474 1.87017 1.87355 1.87489 1.88673 Alpha virt. eigenvalues -- 1.89026 1.89703 1.90484 1.90705 1.91204 Alpha virt. eigenvalues -- 1.92174 1.92301 1.93580 1.94404 1.95299 Alpha virt. eigenvalues -- 1.96949 1.97607 1.98028 2.01368 2.02792 Alpha virt. eigenvalues -- 2.03260 2.03413 2.04211 2.05387 2.06897 Alpha virt. eigenvalues -- 2.09025 2.09225 2.10275 2.11213 2.11555 Alpha virt. eigenvalues -- 2.13272 2.14963 2.15688 2.16510 2.17076 Alpha virt. eigenvalues -- 2.18678 2.20000 2.20429 2.21858 2.22205 Alpha virt. eigenvalues -- 2.23268 2.23567 2.24503 2.24830 2.25637 Alpha virt. eigenvalues -- 2.26959 2.28493 2.29358 2.30051 2.32868 Alpha virt. eigenvalues -- 2.34111 2.35093 2.37190 2.38989 2.41924 Alpha virt. eigenvalues -- 2.42696 2.43543 2.44315 2.45514 2.45739 Alpha virt. eigenvalues -- 2.46805 2.47928 2.49127 2.50247 2.51345 Alpha virt. eigenvalues -- 2.53359 2.53965 2.55051 2.55589 2.56845 Alpha virt. eigenvalues -- 2.59115 2.60067 2.61180 2.62247 2.64281 Alpha virt. eigenvalues -- 2.66789 2.68493 2.69023 2.69487 2.70803 Alpha virt. eigenvalues -- 2.73659 2.76345 2.76865 2.77796 2.78501 Alpha virt. eigenvalues -- 2.79123 2.80015 2.80925 2.81870 2.82691 Alpha virt. eigenvalues -- 2.86747 2.86848 2.87935 2.88787 2.89570 Alpha virt. eigenvalues -- 2.91059 2.95100 2.97871 2.98847 2.99350 Alpha virt. eigenvalues -- 3.03462 3.05139 3.07298 3.10500 3.19718 Alpha virt. eigenvalues -- 3.27462 3.37119 3.40423 3.44870 3.45472 Alpha virt. eigenvalues -- 3.65170 3.66735 3.73994 3.74980 3.79416 Alpha virt. eigenvalues -- 3.82943 3.87333 3.89201 3.91353 3.95416 Alpha virt. eigenvalues -- 3.97087 4.00058 4.01370 4.06794 4.11975 Alpha virt. eigenvalues -- 4.15031 4.20411 4.22320 4.24794 4.27707 Alpha virt. eigenvalues -- 4.32151 4.33320 4.40022 4.43973 4.49613 Alpha virt. eigenvalues -- 4.59393 4.64435 4.68730 4.89254 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.885229 2 P 0.867663 3 P 0.792041 4 O -0.309914 5 O -0.298245 6 O -0.370430 7 O -0.514582 8 O -0.523550 9 O -0.480903 10 O -0.507650 11 O -0.616997 12 O -0.511644 13 O -0.542034 14 O -0.538742 15 O -0.577178 16 O -0.520827 17 N -0.734485 18 N -0.477816 19 N -0.707543 20 N -0.536787 21 N -0.490130 22 C -0.057167 23 C 0.254821 24 C 0.111366 25 C 0.087591 26 C -0.322993 27 C 0.684167 28 C 0.560610 29 C 0.505784 30 C 0.178766 31 C 0.167815 32 H 0.463068 33 H 0.458579 34 H 0.463964 35 H 0.453586 36 H 0.398500 37 H 0.327162 38 H 0.362637 39 H 0.304076 40 H 0.171459 41 H 0.149899 42 H 0.170875 43 H 0.168824 44 H 0.134449 45 H 0.196030 46 H 0.158078 47 H 0.162581 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.885229 2 P 0.867663 3 P 0.792041 4 O -0.309914 5 O -0.298245 6 O -0.370430 7 O -0.051514 8 O -0.064971 9 O -0.027317 10 O -0.043686 11 O -0.218498 12 O -0.511644 13 O -0.542034 14 O -0.538742 15 O -0.577178 16 O -0.520827 17 N -0.044686 18 N -0.477816 19 N -0.403467 20 N -0.536787 21 N -0.490130 22 C 0.264191 23 C 0.425696 24 C 0.280189 25 C 0.222039 26 C 0.031115 27 C 0.684167 28 C 0.560610 29 C 0.505784 30 C 0.178766 31 C 0.330395 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 46 H 0.000000 47 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 16919.6626 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7578 Y= 8.8044 Z= 2.1452 Tot= 11.3043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.202804130 RMS 0.041967008 Step number 1 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00291 0.00935 0.01211 0.01347 Eigenvalues --- 0.01817 0.02265 0.02291 0.02344 0.02362 Eigenvalues --- 0.02396 0.02411 0.02526 0.02568 0.02630 Eigenvalues --- 0.02887 0.02924 0.03005 0.03287 0.03287 Eigenvalues --- 0.03419 0.04214 0.04587 0.04838 0.05003 Eigenvalues --- 0.05208 0.05241 0.05266 0.05301 0.05321 Eigenvalues --- 0.05335 0.05391 0.05442 0.05452 0.05473 Eigenvalues --- 0.05532 0.05751 0.06039 0.06297 0.06809 Eigenvalues --- 0.07754 0.08351 0.08696 0.11784 0.12497 Eigenvalues --- 0.12609 0.12646 0.13280 0.14058 0.14705 Eigenvalues --- 0.15009 0.15073 0.15152 0.15903 0.15934 Eigenvalues --- 0.15961 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16523 0.19085 0.20597 0.22110 0.22369 Eigenvalues --- 0.22594 0.22633 0.22716 0.22807 0.22825 Eigenvalues --- 0.23495 0.23676 0.24987 0.24992 0.24995 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26009 0.27324 0.27828 0.28028 Eigenvalues --- 0.33888 0.34049 0.34253 0.34269 0.34277 Eigenvalues --- 0.34371 0.34471 0.37978 0.38328 0.39869 Eigenvalues --- 0.40086 0.41562 0.43937 0.45241 0.49769 Eigenvalues --- 0.51066 0.51635 0.54365 0.55619 0.56628 Eigenvalues --- 0.57900 0.60153 0.60630 0.60798 0.61078 Eigenvalues --- 0.61111 0.66147 0.73245 0.76787 0.76804 Eigenvalues --- 0.76833 0.77083 0.91659 0.92761 0.93427 Eigenvalues --- 0.93880 0.95235 0.95750 0.97461 0.97827 Eigenvalues --- 0.98561 0.99872 0.99963 1.00101 1.00653 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.450D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.402D+00. Angle between NR and scaled steps= 42.46 degrees. Angle between quadratic step and forces= 6.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05591224 RMS(Int)= 0.00030715 Iteration 2 RMS(Cart)= 0.00086704 RMS(Int)= 0.00004778 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00004778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75386 0.17294 0.00000 0.07423 0.07423 2.82809 R2 2.74895 0.19599 0.00000 0.08373 0.08373 2.83267 R3 2.73373 0.16180 0.00000 0.06808 0.06808 2.80181 R4 2.72353 0.06691 0.00000 0.02786 0.02786 2.75139 R5 2.74091 0.20280 0.00000 0.08595 0.08595 2.82686 R6 2.75878 0.13667 0.00000 0.05894 0.05894 2.81772 R7 2.73222 0.17270 0.00000 0.07255 0.07255 2.80477 R8 2.72298 0.07130 0.00000 0.02967 0.02967 2.75265 R9 2.75093 0.18785 0.00000 0.08041 0.08041 2.83133 R10 2.72078 0.19063 0.00000 0.07914 0.07914 2.79993 R11 2.72921 0.16669 0.00000 0.06981 0.06981 2.79902 R12 2.72390 0.07331 0.00000 0.03054 0.03054 2.75444 R13 2.52642 0.06862 0.00000 0.03464 0.03464 2.56106 R14 1.66228 0.11828 0.00000 0.05443 0.05443 1.71671 R15 1.66387 0.11649 0.00000 0.05368 0.05368 1.71755 R16 1.66396 0.11586 0.00000 0.05340 0.05340 1.71735 R17 1.66370 0.11536 0.00000 0.05315 0.05315 1.71685 R18 2.69485 0.00242 0.00000 0.00133 0.00133 2.69618 R19 1.85505 -0.01016 0.00000 -0.00531 -0.00531 1.84973 R20 2.71152 -0.00346 0.00000 -0.00203 -0.00203 2.70949 R21 2.70965 -0.00268 0.00000 -0.00152 -0.00152 2.70814 R22 2.30610 0.03040 0.00000 0.01291 0.01291 2.31901 R23 2.41778 0.10229 0.00000 0.04792 0.04792 2.46570 R24 1.77146 0.08091 0.00000 0.04028 0.04028 1.81174 R25 1.77015 0.08148 0.00000 0.04054 0.04054 1.81068 R26 2.71436 0.00019 0.00000 0.00011 0.00011 2.71447 R27 2.54307 0.02265 0.00000 0.01167 0.01167 2.55474 R28 2.55621 0.03288 0.00000 0.01691 0.01691 2.57312 R29 2.48996 0.07098 0.00000 0.03518 0.03518 2.52514 R30 2.53315 0.04001 0.00000 0.02007 0.02006 2.55321 R31 1.76772 0.08692 0.00000 0.04317 0.04317 1.81089 R32 2.45181 0.02203 0.00000 0.01095 0.01096 2.46277 R33 2.48976 0.07793 0.00000 0.03866 0.03868 2.52844 R34 2.53066 0.03719 0.00000 0.01873 0.01873 2.54939 R35 2.54382 -0.03041 0.00000 -0.01562 -0.01562 2.52820 R36 2.92516 -0.01445 0.00000 -0.00860 -0.00860 2.91656 R37 2.06866 0.00344 0.00000 0.00197 0.00197 2.07063 R38 2.06905 0.00347 0.00000 0.00199 0.00199 2.07104 R39 2.91341 0.00138 0.00000 0.00084 0.00083 2.91425 R40 2.07519 -0.00032 0.00000 -0.00018 -0.00018 2.07501 R41 2.93037 0.00110 0.00000 0.00070 0.00070 2.93107 R42 2.07248 0.00206 0.00000 0.00118 0.00118 2.07366 R43 2.91248 -0.00576 0.00000 -0.00333 -0.00333 2.90915 R44 2.06879 0.00416 0.00000 0.00239 0.00239 2.07117 R45 2.06542 -0.00009 0.00000 -0.00005 -0.00005 2.06537 R46 2.06708 0.00013 0.00000 0.00008 0.00008 2.06715 R47 2.64084 -0.00310 0.00000 -0.00202 -0.00202 2.63882 R48 2.62927 0.07067 0.00000 0.03757 0.03757 2.66684 R49 1.93229 0.04923 0.00000 0.02674 0.02674 1.95903 A1 1.90634 -0.01637 0.00000 -0.01084 -0.01100 1.89534 A2 1.97085 -0.03364 0.00000 -0.02134 -0.02144 1.94940 A3 1.92246 0.00973 0.00000 0.00631 0.00641 1.92887 A4 1.91738 0.00106 0.00000 0.00017 -0.00009 1.91729 A5 1.85821 0.01352 0.00000 0.00910 0.00905 1.86726 A6 1.88520 0.02895 0.00000 0.01869 0.01869 1.90388 A7 1.93399 -0.02316 0.00000 -0.01505 -0.01526 1.91873 A8 1.91976 -0.00302 0.00000 -0.00254 -0.00285 1.91692 A9 1.85532 0.01341 0.00000 0.00900 0.00900 1.86432 A10 1.95676 -0.02849 0.00000 -0.01819 -0.01837 1.93839 A11 1.91079 0.01982 0.00000 0.01280 0.01290 1.92368 A12 1.88374 0.02531 0.00000 0.01650 0.01653 1.90027 A13 1.88288 -0.00724 0.00000 -0.00502 -0.00517 1.87771 A14 1.95165 -0.03323 0.00000 -0.02123 -0.02132 1.93033 A15 1.95871 -0.00247 0.00000 -0.00141 -0.00136 1.95735 A16 1.88275 -0.00703 0.00000 -0.00462 -0.00481 1.87794 A17 1.87712 0.02712 0.00000 0.01769 0.01765 1.89477 A18 1.90754 0.02444 0.00000 0.01561 0.01557 1.92310 A19 2.27786 0.03806 0.00000 0.02304 0.02304 2.30090 A20 2.25378 0.04166 0.00000 0.02522 0.02522 2.27900 A21 2.24854 0.00493 0.00000 0.00298 0.00298 2.25152 A22 2.10200 0.00535 0.00000 0.00343 0.00343 2.10543 A23 2.10103 0.00316 0.00000 0.00202 0.00202 2.10305 A24 2.09456 0.00469 0.00000 0.00300 0.00300 2.09756 A25 2.10272 -0.00022 0.00000 -0.00014 -0.00014 2.10258 A26 1.82588 0.01092 0.00000 0.00699 0.00699 1.83287 A27 1.88213 -0.00909 0.00000 -0.00573 -0.00573 1.87640 A28 2.09218 0.01144 0.00000 0.00732 0.00732 2.09950 A29 2.10052 -0.00859 0.00000 -0.00550 -0.00550 2.09502 A30 2.09045 -0.00285 0.00000 -0.00183 -0.00183 2.08863 A31 2.22076 0.00333 0.00000 0.00198 0.00199 2.22275 A32 2.22440 -0.00599 0.00000 -0.00366 -0.00366 2.22075 A33 1.83781 0.00265 0.00000 0.00167 0.00166 1.83948 A34 2.10160 -0.01577 0.00000 -0.00980 -0.00981 2.09179 A35 2.09428 0.00935 0.00000 0.00584 0.00584 2.10012 A36 2.08730 0.00642 0.00000 0.00396 0.00397 2.09127 A37 2.15872 -0.00565 0.00000 -0.00244 -0.00241 2.15631 A38 1.83590 0.00536 0.00000 0.00275 0.00275 1.83864 A39 1.96222 -0.00726 0.00000 -0.00447 -0.00447 1.95775 A40 1.91544 0.00253 0.00000 0.00154 0.00154 1.91698 A41 1.92140 0.00312 0.00000 0.00199 0.00199 1.92339 A42 1.89026 0.00030 0.00000 0.00010 0.00010 1.89036 A43 1.87973 0.00296 0.00000 0.00187 0.00187 1.88160 A44 1.89312 -0.00156 0.00000 -0.00097 -0.00097 1.89215 A45 1.93352 -0.00731 0.00000 -0.00463 -0.00463 1.92889 A46 1.80648 0.00457 0.00000 0.00285 0.00285 1.80933 A47 1.89846 0.00263 0.00000 0.00175 0.00174 1.90020 A48 2.01347 0.00360 0.00000 0.00232 0.00233 2.01580 A49 1.91428 -0.00371 0.00000 -0.00255 -0.00256 1.91173 A50 1.89249 0.00080 0.00000 0.00066 0.00065 1.89315 A51 1.95613 -0.00744 0.00000 -0.00479 -0.00479 1.95134 A52 1.83579 0.00730 0.00000 0.00458 0.00458 1.84037 A53 1.87128 0.00097 0.00000 0.00074 0.00075 1.87203 A54 1.97669 -0.00069 0.00000 -0.00038 -0.00037 1.97632 A55 1.89198 0.00384 0.00000 0.00243 0.00243 1.89441 A56 1.92924 -0.00406 0.00000 -0.00264 -0.00264 1.92660 A57 1.94303 0.00590 0.00000 0.00379 0.00378 1.94681 A58 1.97128 -0.00521 0.00000 -0.00349 -0.00349 1.96779 A59 1.86005 0.00299 0.00000 0.00214 0.00214 1.86219 A60 1.82777 -0.00447 0.00000 -0.00285 -0.00285 1.82492 A61 1.96217 -0.00203 0.00000 -0.00139 -0.00139 1.96078 A62 1.90145 0.00254 0.00000 0.00162 0.00162 1.90307 A63 1.80851 -0.00060 0.00000 -0.00036 -0.00037 1.80815 A64 1.95415 0.00290 0.00000 0.00185 0.00186 1.95601 A65 1.93758 -0.00231 0.00000 -0.00148 -0.00148 1.93610 A66 1.97029 -0.00205 0.00000 -0.00134 -0.00134 1.96896 A67 1.91360 0.00195 0.00000 0.00125 0.00125 1.91485 A68 1.88000 0.00004 0.00000 0.00004 0.00004 1.88004 A69 2.08769 -0.01164 0.00000 -0.00735 -0.00735 2.08034 A70 2.09112 0.00138 0.00000 0.00053 0.00053 2.09164 A71 2.10435 0.01026 0.00000 0.00682 0.00683 2.11118 A72 2.30925 -0.00853 0.00000 -0.00485 -0.00483 2.30441 A73 1.88374 -0.00916 0.00000 -0.00510 -0.00508 1.87866 A74 2.09007 0.01769 0.00000 0.00994 0.00992 2.09999 A75 2.09349 0.01231 0.00000 0.00743 0.00742 2.10091 A76 2.12352 0.00374 0.00000 0.00224 0.00223 2.12575 A77 2.06613 -0.01605 0.00000 -0.00967 -0.00965 2.05647 A78 1.90096 0.00264 0.00000 0.00178 0.00179 1.90275 A79 2.33753 -0.01220 0.00000 -0.00696 -0.00696 2.33057 A80 2.04462 0.00955 0.00000 0.00518 0.00516 2.04979 A81 1.96624 -0.00146 0.00000 -0.00109 -0.00110 1.96514 A82 2.17974 -0.00558 0.00000 -0.00349 -0.00349 2.17625 A83 2.13719 0.00705 0.00000 0.00459 0.00460 2.14179 D1 2.99146 -0.01443 0.00000 -0.00958 -0.00943 2.98203 D2 0.85254 0.01907 0.00000 0.01264 0.01248 0.86503 D3 -1.25669 -0.00207 0.00000 -0.00129 -0.00129 -1.25798 D4 -0.99117 0.01984 0.00000 0.01281 0.01278 -0.97839 D5 1.17944 -0.03279 0.00000 -0.02122 -0.02122 1.15821 D6 -3.06661 0.00940 0.00000 0.00597 0.00600 -3.06061 D7 3.07142 -0.01821 0.00000 -0.01201 -0.01190 3.05953 D8 0.93869 0.02542 0.00000 0.01662 0.01661 0.95530 D9 -1.08145 -0.00738 0.00000 -0.00473 -0.00483 -1.08628 D10 -0.98317 0.02269 0.00000 0.01470 0.01463 -0.96854 D11 1.19029 -0.03222 0.00000 -0.02099 -0.02095 1.16934 D12 -3.05786 0.00352 0.00000 0.00216 0.00219 -3.05567 D13 2.93050 -0.01846 0.00000 -0.01226 -0.01207 2.91843 D14 0.77822 0.02308 0.00000 0.01526 0.01507 0.79330 D15 -1.31181 -0.00373 0.00000 -0.00239 -0.00239 -1.31420 D16 0.93000 0.02690 0.00000 0.01757 0.01752 0.94752 D17 3.09026 -0.02544 0.00000 -0.01665 -0.01655 3.07372 D18 -1.08716 -0.00157 0.00000 -0.00100 -0.00105 -1.08821 D19 -3.13635 -0.01886 0.00000 -0.01223 -0.01214 3.13470 D20 1.07930 0.01372 0.00000 0.00899 0.00893 1.08822 D21 -1.07158 0.00842 0.00000 0.00549 0.00546 -1.06612 D22 1.04434 0.02042 0.00000 0.01329 0.01327 1.05761 D23 -3.12771 -0.02741 0.00000 -0.01758 -0.01758 3.13789 D24 -1.07202 0.01202 0.00000 0.00774 0.00776 -1.06426 D25 -3.00713 -0.00622 0.00000 -0.00415 -0.00402 -3.01116 D26 1.20843 0.02648 0.00000 0.01731 0.01726 1.22569 D27 -0.82755 -0.01496 0.00000 -0.00952 -0.00960 -0.83715 D28 -3.05190 -0.00148 0.00000 -0.00100 -0.00100 -3.05290 D29 1.12631 0.00120 0.00000 0.00076 0.00077 1.12707 D30 -0.95617 -0.00038 0.00000 -0.00023 -0.00023 -0.95640 D31 -1.07801 -0.00318 0.00000 -0.00211 -0.00211 -1.08013 D32 -3.12859 0.00193 0.00000 0.00125 0.00125 -3.12733 D33 1.06731 -0.00013 0.00000 -0.00012 -0.00011 1.06720 D34 -2.87675 -0.00453 0.00000 -0.00298 -0.00297 -2.87972 D35 -0.70874 -0.00137 0.00000 -0.00095 -0.00096 -0.70970 D36 1.30109 0.00289 0.00000 0.00192 0.00193 1.30302 D37 2.73023 0.00172 0.00000 0.00117 0.00117 2.73139 D38 0.57519 0.00213 0.00000 0.00143 0.00143 0.57662 D39 -1.47884 0.00273 0.00000 0.00185 0.00185 -1.47699 D40 0.05219 -0.00098 0.00000 -0.00069 -0.00069 0.05150 D41 -3.09667 -0.00103 0.00000 -0.00071 -0.00071 -3.09738 D42 -3.08102 -0.00082 0.00000 -0.00057 -0.00057 -3.08160 D43 0.05330 -0.00086 0.00000 -0.00060 -0.00060 0.05270 D44 0.89452 0.00087 0.00000 0.00044 0.00043 0.89496 D45 -1.15013 -0.00214 0.00000 -0.00143 -0.00143 -1.15155 D46 2.99044 -0.00289 0.00000 -0.00197 -0.00196 2.98848 D47 -2.22167 0.00108 0.00000 0.00060 0.00059 -2.22108 D48 2.01687 -0.00193 0.00000 -0.00127 -0.00127 2.01560 D49 -0.12575 -0.00268 0.00000 -0.00181 -0.00180 -0.12755 D50 0.01649 -0.00154 0.00000 -0.00112 -0.00112 0.01537 D51 -3.10745 -0.00157 0.00000 -0.00110 -0.00110 -3.10855 D52 3.13718 -0.00183 0.00000 -0.00132 -0.00132 3.13586 D53 0.01324 -0.00185 0.00000 -0.00130 -0.00130 0.01194 D54 3.11318 0.00179 0.00000 0.00124 0.00124 3.11442 D55 -0.02267 0.00017 0.00000 0.00011 0.00012 -0.02256 D56 -0.00745 0.00193 0.00000 0.00135 0.00135 -0.00610 D57 3.13988 0.00031 0.00000 0.00022 0.00022 3.14010 D58 3.09737 0.00060 0.00000 0.00040 0.00040 3.09778 D59 -0.03689 0.00068 0.00000 0.00045 0.00045 -0.03644 D60 -0.04135 0.00132 0.00000 0.00092 0.00092 -0.04043 D61 3.10757 0.00140 0.00000 0.00096 0.00096 3.10854 D62 -3.08258 -0.00122 0.00000 -0.00086 -0.00085 -3.08343 D63 0.03967 -0.00145 0.00000 -0.00102 -0.00102 0.03865 D64 0.05616 -0.00193 0.00000 -0.00136 -0.00136 0.05480 D65 -3.10478 -0.00216 0.00000 -0.00153 -0.00153 -3.10631 D66 -3.13064 0.00075 0.00000 0.00051 0.00050 -3.13014 D67 0.00361 0.00061 0.00000 0.00042 0.00042 0.00403 D68 -3.12714 -0.00064 0.00000 -0.00041 -0.00041 -3.12755 D69 0.02521 -0.00080 0.00000 -0.00054 -0.00054 0.02467 D70 0.01001 0.00005 0.00000 0.00001 0.00001 0.01002 D71 -3.11820 0.00030 0.00000 0.00021 0.00021 -3.11799 D72 -0.00172 -0.00117 0.00000 -0.00081 -0.00081 -0.00253 D73 3.13430 0.00036 0.00000 0.00025 0.00026 3.13456 D74 1.06053 -0.00034 0.00000 -0.00008 -0.00009 1.06045 D75 3.13419 0.00331 0.00000 0.00216 0.00216 3.13635 D76 -1.00133 0.00044 0.00000 0.00030 0.00030 -1.00103 D77 -3.10323 -0.00160 0.00000 -0.00094 -0.00094 -3.10418 D78 -1.02958 0.00205 0.00000 0.00130 0.00130 -1.02827 D79 1.11809 -0.00082 0.00000 -0.00056 -0.00056 1.11753 D80 -1.05916 -0.00169 0.00000 -0.00104 -0.00104 -1.06020 D81 1.01450 0.00195 0.00000 0.00121 0.00121 1.01571 D82 -3.12102 -0.00091 0.00000 -0.00065 -0.00065 -3.12167 D83 0.54176 0.00375 0.00000 0.00241 0.00242 0.54417 D84 2.67027 0.00247 0.00000 0.00157 0.00157 2.67184 D85 -1.51107 0.00290 0.00000 0.00186 0.00186 -1.50921 D86 2.65669 -0.00010 0.00000 -0.00003 -0.00003 2.65666 D87 -1.49798 -0.00138 0.00000 -0.00088 -0.00088 -1.49885 D88 0.60386 -0.00095 0.00000 -0.00059 -0.00059 0.60328 D89 -1.47233 -0.00178 0.00000 -0.00122 -0.00122 -1.47355 D90 0.65619 -0.00307 0.00000 -0.00207 -0.00207 0.65412 D91 2.75803 -0.00264 0.00000 -0.00178 -0.00178 2.75625 D92 -2.33861 0.00311 0.00000 0.00215 0.00215 -2.33646 D93 -0.20291 -0.00271 0.00000 -0.00176 -0.00176 -0.20467 D94 1.85897 -0.00343 0.00000 -0.00227 -0.00227 1.85670 D95 1.80271 0.00777 0.00000 0.00519 0.00519 1.80790 D96 -2.34477 0.00195 0.00000 0.00128 0.00128 -2.34350 D97 -0.28289 0.00123 0.00000 0.00077 0.00077 -0.28212 D98 -0.32425 0.00627 0.00000 0.00425 0.00425 -0.32000 D99 1.81145 0.00045 0.00000 0.00034 0.00034 1.81179 D100 -2.40985 -0.00027 0.00000 -0.00017 -0.00017 -2.41002 D101 1.91360 0.00184 0.00000 0.00109 0.00109 1.91470 D102 -0.20410 -0.00019 0.00000 -0.00020 -0.00020 -0.20430 D103 -2.30011 -0.00025 0.00000 -0.00024 -0.00024 -2.30035 D104 -0.20359 0.00049 0.00000 0.00030 0.00030 -0.20329 D105 -2.32129 -0.00154 0.00000 -0.00099 -0.00099 -2.32228 D106 1.86589 -0.00160 0.00000 -0.00103 -0.00103 1.86485 D107 -2.30632 0.00405 0.00000 0.00269 0.00269 -2.30363 D108 1.85916 0.00202 0.00000 0.00140 0.00140 1.86056 D109 -0.23685 0.00196 0.00000 0.00136 0.00136 -0.23549 D110 -0.01498 0.00127 0.00000 0.00089 0.00089 -0.01409 D111 3.11579 0.00089 0.00000 0.00063 0.00063 3.11642 D112 -3.14153 0.00152 0.00000 0.00106 0.00106 -3.14047 D113 -0.01077 0.00114 0.00000 0.00080 0.00080 -0.00997 D114 -0.02385 -0.00090 0.00000 -0.00062 -0.00062 -0.02447 D115 3.13197 -0.00058 0.00000 -0.00039 -0.00038 3.13158 D116 3.10679 -0.00069 0.00000 -0.00046 -0.00045 3.10634 D117 -0.02058 -0.00037 0.00000 -0.00022 -0.00022 -0.02079 Item Value Threshold Converged? Maximum Force 0.202804 0.002500 NO RMS Force 0.041967 0.001667 NO Maximum Displacement 0.302634 0.010000 NO RMS Displacement 0.056182 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.731965 0.000000 3 P 2.722784 4.591196 0.000000 4 O 1.496561 1.495907 3.195548 0.000000 5 O 1.498985 3.901529 1.498277 2.432555 0.000000 6 O 3.232936 1.491074 5.018075 2.445824 4.471646 7 O 1.482652 3.225485 3.290908 2.465414 2.440232 8 O 3.310801 1.484220 5.610861 2.438667 4.615804 9 O 3.878044 5.929588 1.481658 4.475796 2.404474 10 O 3.274175 4.231545 1.481178 3.032328 2.449556 11 O 7.578270 5.917656 8.974715 6.988887 8.729858 12 O 4.839533 4.275440 6.603598 4.851937 6.051831 13 O 1.455975 3.345680 3.846622 2.426293 2.375290 14 O 3.845234 1.456640 5.067113 2.370746 4.693620 15 O 3.281751 5.049748 1.457585 3.857889 2.452753 16 O 8.489290 9.352261 10.410403 9.403629 9.435330 17 N 6.693431 6.565431 9.296011 7.080692 8.049237 18 N 6.458769 6.463944 8.178435 6.854354 7.566898 19 N 6.144597 6.013855 8.464001 6.530506 7.470602 20 N 7.294890 7.749099 9.592968 8.002492 8.464652 21 N 7.656952 8.264109 9.216360 8.389359 8.574275 22 C 4.483296 2.569748 6.341555 3.757808 5.786318 23 C 6.161998 5.696961 7.785573 6.267012 7.304055 24 C 5.177337 3.867381 6.811450 4.762533 6.390985 25 C 6.648834 5.141017 8.362267 6.198691 7.913504 26 C 7.122429 6.106386 8.897420 6.977132 8.377928 27 C 6.606259 6.697971 9.043144 7.119713 7.904235 28 C 6.422686 6.541787 8.442976 6.921883 7.613227 29 C 7.610877 8.252586 9.659494 8.410495 8.669280 30 C 7.185194 7.692828 9.071665 7.894849 8.239648 31 C 7.228484 7.572392 8.678183 7.790200 8.168523 32 H 2.096686 4.119383 3.535403 3.309810 2.711313 33 H 3.547446 2.097175 5.758895 2.706280 4.704019 34 H 4.115177 4.848859 2.093800 3.792962 3.294528 35 H 4.165438 6.479185 2.091672 5.005704 2.696882 36 H 7.423619 5.507253 8.752781 6.658560 8.551030 37 H 6.452468 5.973893 9.106863 6.645794 7.875751 38 H 7.200539 7.230191 9.814015 7.663397 8.500749 39 H 5.875550 5.358540 8.249894 6.051373 7.277116 40 H 5.220131 2.912778 6.861918 4.245638 6.436336 41 H 4.706445 2.857759 6.899021 4.094423 6.130522 42 H 6.506329 6.129450 7.774156 6.601701 7.496729 43 H 5.301682 4.107612 6.506603 4.844087 6.329765 44 H 6.906701 5.135229 8.829697 6.353180 8.259253 45 H 8.103398 7.090766 9.728594 7.954231 9.303338 46 H 7.360042 6.345307 9.377969 7.262260 8.700363 47 H 7.662324 8.008855 8.834351 8.189092 8.493871 6 7 8 9 10 6 O 0.000000 7 O 3.011525 0.000000 8 O 2.452928 3.898516 0.000000 9 O 6.468386 4.527841 6.824049 0.000000 10 O 4.819931 4.026565 5.394629 2.390863 0.000000 11 O 4.571591 6.758148 6.443499 10.446284 8.747621 12 O 2.899499 3.719579 4.726644 7.996467 6.877899 13 O 4.019827 2.393689 3.265576 4.687628 4.467611 14 O 2.417932 4.473503 2.392424 6.341958 4.276878 15 O 5.046821 3.175859 6.198367 2.386389 2.410061 16 O 8.558256 7.394058 9.071945 11.276812 11.392513 17 N 6.126876 6.139218 5.737241 10.379014 9.849977 18 N 5.194484 5.133461 6.695476 9.424469 8.745699 19 N 5.117238 5.175308 5.685057 9.670200 9.021242 20 N 7.076827 6.395386 7.245139 10.587025 10.392450 21 N 7.133080 6.279800 8.415903 10.256303 10.056609 22 C 1.355255 4.069333 3.043098 7.800694 6.131323 23 C 4.291456 4.919820 6.098201 9.139361 8.128202 24 C 2.407774 4.335042 4.449312 8.275013 6.773536 25 C 3.780910 5.801006 5.477857 9.825968 8.289070 26 C 4.719085 6.053434 6.342767 10.308245 9.059523 27 C 6.029054 5.787429 6.135690 10.141854 9.691326 28 C 5.464929 5.218799 6.488588 9.632548 9.087364 29 C 7.426188 6.517368 7.966460 10.631349 10.540059 30 C 6.680751 5.936186 7.628809 10.135053 9.883809 31 C 6.311552 5.808670 7.889587 9.822163 9.379497 32 H 3.841597 0.908444 4.685955 4.588369 4.525838 33 H 3.298612 4.399676 0.908886 6.841591 5.507021 34 H 5.322059 4.716756 6.102365 2.751513 0.908518 35 H 6.953132 4.685040 7.285522 0.908785 3.243990 36 H 4.281800 6.769408 6.081784 10.229668 8.374223 37 H 5.579793 6.005378 5.068470 10.251542 9.524784 38 H 6.919958 6.741404 6.301294 10.812953 10.421631 39 H 4.446193 5.011152 5.006140 9.526723 8.659484 40 H 2.011237 4.970575 3.429149 8.320972 6.424824 41 H 2.015849 4.358351 2.762311 8.313118 6.785896 42 H 4.674221 5.206049 6.746413 9.111780 8.093428 43 H 2.650822 4.435618 4.991931 7.968897 6.388704 44 H 3.963497 6.225495 5.212018 10.292203 8.694585 45 H 5.668533 6.980648 7.391721 11.134189 9.876517 46 H 5.084886 6.357340 6.326849 10.767453 9.589694 47 H 6.686147 6.204486 8.483852 9.964681 9.507894 11 12 13 14 15 11 O 0.000000 12 O 3.499295 0.000000 13 O 8.319954 5.421191 0.000000 14 O 6.193564 5.302819 4.547920 0.000000 15 O 8.443864 6.077986 4.542961 5.618131 0.000000 16 O 9.054092 6.371581 8.116093 10.749870 9.906515 17 N 7.361069 5.034140 6.032473 7.835394 9.297308 18 N 4.728770 2.358566 6.792390 7.606839 7.463838 19 N 5.662947 3.142317 5.969078 7.284546 8.147091 20 N 7.910647 5.254578 6.784770 9.121338 9.318195 21 N 6.879522 4.467819 7.809109 9.523172 8.409000 22 C 3.443776 2.465511 5.090024 3.217885 6.251129 23 C 3.365819 1.433801 6.704922 6.664514 7.087701 24 C 2.463062 1.433084 5.890318 4.564335 6.387867 25 C 1.426758 2.375598 7.227452 5.702081 7.913797 26 C 2.470638 2.340707 7.587865 6.900711 8.313289 27 C 6.930515 4.394172 6.141008 8.021467 8.848323 28 C 5.564836 2.960734 6.460283 7.801220 7.902247 29 C 7.931969 5.247309 7.286541 9.628337 9.194298 30 C 6.815724 4.201668 7.130805 9.008849 8.459005 31 C 5.700923 3.517788 7.595631 8.726396 7.803150 32 H 7.258008 4.023945 2.714101 5.380615 3.246048 33 H 7.320155 5.605465 3.269429 2.711425 6.532061 34 H 8.943486 7.320666 5.358038 4.715061 2.650909 35 H 10.884343 8.235832 4.814779 7.032003 2.691722 36 H 0.978837 3.887250 8.205408 5.578406 8.329786 37 H 6.850903 4.776436 5.840766 7.162494 9.175733 38 H 8.312780 5.950767 6.380607 8.506378 9.884480 39 H 4.988753 2.714622 5.769129 6.552457 8.002928 40 H 3.266359 3.387428 5.881570 3.044600 6.825639 41 H 3.893841 2.704481 4.999355 3.667864 6.914997 42 H 3.360262 2.068825 7.233862 6.983654 6.913011 43 H 2.503124 2.047200 6.241464 4.612422 5.945653 44 H 2.033564 3.040591 7.325346 5.640931 8.539293 45 H 2.544557 3.276413 8.628049 7.800167 9.041617 46 H 3.263443 2.823175 7.620179 7.222366 8.899512 47 H 5.736558 3.931065 8.185036 9.075586 7.825983 16 17 18 19 20 16 O 0.000000 17 N 4.482462 0.000000 18 N 4.525484 4.739372 0.000000 19 N 3.956546 2.277928 2.469642 0.000000 20 N 2.226342 2.256829 4.014965 2.296916 0.000000 21 N 2.987828 5.352413 2.245827 3.507567 3.668947 22 C 8.362170 5.755205 4.731068 4.634756 6.797839 23 C 5.919733 5.323486 1.436434 3.131191 5.126940 24 C 7.708078 5.845950 3.583155 4.192674 6.434304 25 C 7.852401 5.952212 3.703426 4.292663 6.568447 26 C 6.632344 5.427905 2.519660 3.476574 5.597752 27 C 3.431586 1.304793 3.634504 1.336245 1.303244 28 C 3.536404 3.512081 1.351911 1.351101 2.680095 29 C 1.227168 3.506409 3.533935 2.730282 1.337992 30 C 2.307057 4.026525 2.218490 2.383346 2.354710 31 C 4.224144 5.655178 1.361637 3.495614 4.417042 32 H 6.895231 6.160436 5.032913 5.164424 6.121248 33 H 9.607938 6.154738 7.511541 6.361612 7.748268 34 H 12.035783 10.602345 9.200956 9.655746 11.097827 35 H 10.998558 10.386368 9.468271 9.707620 10.444218 36 H 9.754055 7.731131 5.461126 6.195561 8.482723 37 H 5.343338 0.958731 4.880502 2.464100 3.125933 38 H 4.567389 0.958172 5.570624 3.148900 2.451984 39 H 4.913959 2.476613 2.738743 0.958282 3.159729 40 H 9.376622 6.616374 5.615411 5.578361 7.778542 41 H 7.899553 4.856400 4.680375 4.039558 6.145362 42 H 6.557284 6.391458 2.079378 4.171778 6.035454 43 H 8.371030 6.859739 4.074748 5.105349 7.285959 44 H 8.099720 5.634161 4.334049 4.334063 6.583731 45 H 7.056349 6.291541 3.021415 4.314777 6.263708 46 H 6.132472 4.605067 2.655575 2.856377 4.909295 47 H 5.075740 6.669412 2.129672 4.472596 5.443591 21 22 23 24 25 21 N 0.000000 22 C 6.856713 0.000000 23 C 3.632065 3.668680 0.000000 24 C 5.787877 1.543375 2.312127 0.000000 25 C 5.924861 2.583899 2.421694 1.551056 0.000000 26 C 4.611645 3.697102 1.542152 2.444643 1.539458 27 C 4.050138 5.658242 4.452812 5.426766 5.543288 28 C 2.235582 5.037640 2.499498 4.219493 4.339346 29 C 2.536570 7.171354 4.863446 6.549626 6.688868 30 C 1.349077 6.374247 3.621657 5.530557 5.665685 31 C 1.337867 5.967326 2.506914 4.740339 4.867575 32 H 5.866741 4.792838 5.049283 4.864382 6.269202 33 H 9.144476 3.938233 6.976151 5.357694 6.367025 34 H 10.535883 6.574724 8.511535 7.131551 8.619789 35 H 10.105251 8.263688 9.316782 8.657385 10.200607 36 H 7.663129 3.181318 4.065574 2.598447 1.928061 37 H 5.857233 5.126443 5.205916 5.380812 5.454651 38 H 5.926357 6.623123 6.241935 6.780748 6.905805 39 H 4.243305 3.827662 2.934544 3.519239 3.578903 40 H 7.801603 1.095728 4.425939 2.155264 2.798210 41 H 6.734563 1.095948 3.828341 2.148877 2.784751 42 H 3.932844 4.160901 1.098046 2.669280 2.844720 43 H 6.191987 2.159461 2.737827 1.097336 2.189907 44 H 6.508224 2.629846 3.240942 2.213504 1.096018 45 H 4.844479 4.633420 2.199868 3.297143 2.206623 46 H 4.553301 4.025756 2.186341 3.081040 2.168539 47 H 2.088961 6.363842 2.835974 5.013196 5.132571 26 27 28 29 30 26 C 0.000000 27 C 4.759728 0.000000 28 C 3.225528 2.325572 0.000000 29 C 5.530298 2.327216 2.399580 0.000000 30 C 4.434251 2.721943 1.396403 1.411230 0.000000 31 C 3.600341 4.419852 2.158481 3.536525 2.136644 32 H 6.316313 5.690517 5.070397 6.124567 5.587700 33 H 7.225188 6.673444 7.224484 8.540492 8.308719 34 H 9.430289 10.395751 9.648714 11.184894 10.452053 35 H 10.560899 10.105910 9.623007 10.439099 10.005257 36 H 3.282063 7.425985 6.229050 8.600157 7.531674 37 H 5.147304 1.970698 3.808042 4.290507 4.588531 38 H 6.369838 1.967780 4.286925 3.788153 4.578593 39 H 3.030919 1.999256 2.007859 3.688134 3.249816 40 H 4.188656 6.600651 5.994706 8.174632 7.356258 41 H 3.695656 4.927753 4.706632 6.687203 6.057641 42 H 2.157972 5.470205 3.362799 5.604681 4.262117 43 H 3.064907 6.362728 4.930475 7.266443 6.143018 44 H 2.161468 5.448454 4.686720 6.903000 6.051162 45 H 1.092946 5.553334 3.872725 6.047511 4.889006 46 H 1.093890 4.020552 2.893808 5.004498 4.109494 47 H 3.927588 5.447995 3.160066 4.506278 3.131874 31 32 33 34 35 31 C 0.000000 32 H 5.528004 0.000000 33 H 8.686600 5.151615 0.000000 34 H 9.789016 5.193027 6.249412 0.000000 35 H 9.772152 4.571511 7.305265 3.618654 0.000000 36 H 6.493682 7.367606 6.923945 8.541120 10.736881 37 H 5.959063 6.167912 5.495353 10.266499 10.340909 38 H 6.382421 6.708172 6.610523 11.207935 10.771709 39 H 3.974313 5.168555 5.722223 9.280480 9.652264 40 H 6.842861 5.746427 4.243039 6.775813 8.869149 41 H 6.000132 5.024949 3.626265 7.323323 8.721542 42 H 2.631498 5.305732 7.634474 8.371906 9.299175 43 H 5.030373 4.965487 5.879571 6.622089 8.391349 44 H 5.588077 6.749801 6.052013 9.079425 10.688977 45 H 3.784663 7.201842 8.279518 10.183257 11.382693 46 H 3.806950 6.594704 7.162575 10.038174 10.987085 47 H 1.036675 5.922903 9.305550 9.830153 9.924981 36 37 38 39 40 36 H 0.000000 37 H 7.133192 0.000000 38 H 8.671369 1.657316 0.000000 39 H 5.436733 2.275756 3.430019 0.000000 40 H 2.713330 5.908079 7.476040 4.718529 0.000000 41 H 3.734504 4.149338 5.703158 3.156995 1.777724 42 H 4.082363 6.293800 7.297640 4.026282 4.801791 43 H 2.542601 6.434722 7.787550 4.520889 2.493755 44 H 2.240300 5.010924 6.558880 3.494388 2.691788 45 H 3.497117 6.064976 7.208985 3.987757 4.991108 46 H 3.984175 4.328518 5.524866 2.400008 4.567079 47 H 6.550510 6.931672 7.411904 4.860159 7.164590 41 42 43 44 45 41 H 0.000000 42 H 4.557677 0.000000 43 H 3.050173 2.645787 0.000000 44 H 2.482093 3.849402 3.026532 0.000000 45 H 4.713699 2.393634 3.677609 2.840893 0.000000 46 H 3.714656 3.050034 3.912724 2.278911 1.766024 47 H 6.550905 2.535557 5.092316 5.981895 3.902404 46 47 46 H 0.000000 47 H 4.354151 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.638874 -1.029071 0.634878 2 15 0 2.236859 1.578039 1.345510 3 15 0 4.670260 -1.422868 -1.134853 4 8 0 3.036298 0.382250 0.934747 5 8 0 3.821491 -1.746114 0.056758 6 8 0 1.149169 1.826638 0.356354 7 8 0 1.501030 -1.088206 -0.313843 8 8 0 1.682721 1.369928 2.706586 9 8 0 5.711643 -2.471532 -1.240389 10 8 0 5.359017 -0.125031 -0.947448 11 8 0 -2.002769 4.567233 -1.502106 12 8 0 -1.393841 1.178572 -0.876613 13 8 0 2.274640 -1.727750 1.859233 14 8 0 3.155409 2.708078 1.378341 15 8 0 3.898816 -1.408914 -2.371475 16 8 0 -5.418055 -3.656641 0.135053 17 7 0 -3.560481 -0.915376 3.156204 18 7 0 -3.368774 0.040105 -1.481894 19 7 0 -3.456165 -0.321174 0.959617 20 7 0 -4.483594 -2.271140 1.606029 21 7 0 -4.493237 -1.823454 -2.035490 22 6 0 0.072005 2.642521 0.460134 23 6 0 -2.622659 1.260776 -1.610803 24 6 0 -0.878022 2.509492 -0.748898 25 6 0 -2.124150 3.427929 -0.651877 26 6 0 -3.305401 2.519678 -1.038732 27 6 0 -3.841539 -1.178378 1.909480 28 6 0 -3.695281 -0.604925 -0.339530 29 6 0 -4.798525 -2.620067 0.353316 30 6 0 -4.384037 -1.767385 -0.692009 31 6 0 -3.873630 -0.727111 -2.487158 32 1 0 1.202046 -1.886089 -0.628902 33 1 0 2.230223 1.155676 3.399703 34 1 0 5.828616 0.249909 -1.628845 35 1 0 5.474315 -3.341052 -1.356578 36 1 0 -1.220312 5.051022 -1.167693 37 1 0 -3.120599 -0.096334 3.390384 38 1 0 -3.787294 -1.544847 3.842073 39 1 0 -3.008464 0.492729 1.195049 40 1 0 0.400738 3.685667 0.526463 41 1 0 -0.499599 2.401601 1.363643 42 1 0 -2.392627 1.440427 -2.669347 43 1 0 -0.312049 2.728441 -1.663164 44 1 0 -2.283313 3.808386 0.363591 45 1 0 -3.979304 2.985913 -1.761927 46 1 0 -3.890725 2.275873 -0.147357 47 1 0 -3.792930 -0.504828 -3.496501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1679324 0.0707945 0.0626749 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4167.0966529188 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.42446969 A.U. after 13 cycles Convg = 0.5778D-08 -V/T = 2.0052 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.130365047 RMS 0.027688468 Step number 2 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00292 0.00935 0.01211 0.01347 Eigenvalues --- 0.01817 0.02265 0.02290 0.02344 0.02362 Eigenvalues --- 0.02397 0.02411 0.02526 0.02567 0.02630 Eigenvalues --- 0.02887 0.02919 0.03005 0.03287 0.03287 Eigenvalues --- 0.03430 0.04219 0.04591 0.04833 0.05026 Eigenvalues --- 0.05213 0.05247 0.05266 0.05301 0.05321 Eigenvalues --- 0.05335 0.05391 0.05442 0.05452 0.05473 Eigenvalues --- 0.05532 0.05761 0.06039 0.06274 0.06806 Eigenvalues --- 0.07753 0.08338 0.08709 0.11758 0.12629 Eigenvalues --- 0.12838 0.12899 0.13545 0.14042 0.14754 Eigenvalues --- 0.14974 0.15075 0.15111 0.15708 0.15755 Eigenvalues --- 0.15804 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16557 0.19070 0.20583 0.22097 0.22324 Eigenvalues --- 0.22521 0.22531 0.22632 0.22681 0.22713 Eigenvalues --- 0.23489 0.23657 0.24964 0.24987 0.24993 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25264 0.25996 0.27329 0.27823 0.28028 Eigenvalues --- 0.33888 0.34048 0.34254 0.34269 0.34277 Eigenvalues --- 0.34371 0.34471 0.37973 0.38323 0.39927 Eigenvalues --- 0.40086 0.41562 0.43998 0.45371 0.49735 Eigenvalues --- 0.51064 0.51628 0.54445 0.55509 0.56593 Eigenvalues --- 0.57802 0.60188 0.60686 0.60884 0.61074 Eigenvalues --- 0.62240 0.66023 0.73461 0.76794 0.76821 Eigenvalues --- 0.77007 0.80090 0.82366 0.91962 0.93018 Eigenvalues --- 0.93706 0.94947 0.95684 0.96654 0.97637 Eigenvalues --- 0.98338 0.99902 1.00030 1.00253 1.00823 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.95897 -1.95897 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.07772711 RMS(Int)= 0.00245136 Iteration 2 RMS(Cart)= 0.00509841 RMS(Int)= 0.00064056 Iteration 3 RMS(Cart)= 0.00002203 RMS(Int)= 0.00064045 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00064045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82809 0.11341 0.04935 0.00008 0.04943 2.87752 R2 2.83267 0.12542 0.05566 -0.00322 0.05244 2.88511 R3 2.80181 0.10656 0.04526 0.00057 0.04583 2.84764 R4 2.75139 0.03790 0.01852 -0.00596 0.01257 2.76396 R5 2.82686 0.13037 0.05714 -0.00264 0.05450 2.88136 R6 2.81772 0.09162 0.03919 0.00225 0.04143 2.85915 R7 2.80477 0.11384 0.04823 0.00072 0.04895 2.85372 R8 2.75265 0.04025 0.01972 -0.00648 0.01325 2.76590 R9 2.83133 0.12261 0.05346 -0.00053 0.05292 2.88426 R10 2.79993 0.12201 0.05262 -0.00285 0.04976 2.84969 R11 2.79902 0.10895 0.04641 -0.00025 0.04616 2.84518 R12 2.75444 0.04248 0.02030 -0.00558 0.01472 2.76916 R13 2.56106 0.05031 0.02303 0.00905 0.03208 2.59314 R14 1.71671 0.07166 0.03619 -0.00774 0.02845 1.74516 R15 1.71755 0.07080 0.03569 -0.00736 0.02833 1.74587 R16 1.71735 0.07045 0.03550 -0.00728 0.02821 1.74557 R17 1.71685 0.07008 0.03534 -0.00734 0.02800 1.74485 R18 2.69618 0.00123 0.00089 -0.00089 -0.00000 2.69618 R19 1.84973 -0.00772 -0.00353 -0.00203 -0.00557 1.84417 R20 2.70949 -0.00264 -0.00135 -0.00338 -0.00471 2.70478 R21 2.70814 -0.00217 -0.00101 -0.00123 -0.00226 2.70587 R22 2.31901 0.01262 0.00859 -0.00770 0.00089 2.31990 R23 2.46570 0.06481 0.03186 -0.00319 0.02867 2.49437 R24 1.81174 0.05235 0.02678 -0.00133 0.02545 1.83719 R25 1.81068 0.05272 0.02695 -0.00134 0.02561 1.83630 R26 2.71447 0.00017 0.00007 0.00011 0.00018 2.71465 R27 2.55474 0.01670 0.00776 0.00363 0.01136 2.56610 R28 2.57312 0.02487 0.01124 0.00611 0.01735 2.59047 R29 2.52514 0.04833 0.02339 0.00263 0.02604 2.55118 R30 2.55321 0.02638 0.01334 0.00021 0.01353 2.56674 R31 1.81089 0.05617 0.02870 -0.00153 0.02718 1.83807 R32 2.46277 0.00996 0.00729 -0.00681 0.00051 2.46329 R33 2.52844 0.05479 0.02571 0.00571 0.03144 2.55988 R34 2.54939 0.02712 0.01245 0.00440 0.01687 2.56626 R35 2.52820 -0.02516 -0.01039 -0.00958 -0.01994 2.50826 R36 2.91656 -0.01287 -0.00572 -0.01205 -0.01777 2.89879 R37 2.07063 0.00235 0.00131 0.00027 0.00158 2.07220 R38 2.07104 0.00230 0.00132 0.00005 0.00137 2.07241 R39 2.91425 0.00105 0.00056 -0.00033 0.00018 2.91443 R40 2.07501 -0.00016 -0.00012 0.00015 0.00003 2.07503 R41 2.93107 0.00104 0.00047 0.00355 0.00404 2.93511 R42 2.07366 0.00171 0.00079 0.00104 0.00182 2.07549 R43 2.90915 -0.00455 -0.00221 -0.00063 -0.00282 2.90633 R44 2.07117 0.00336 0.00159 0.00181 0.00339 2.07457 R45 2.06537 -0.00011 -0.00003 -0.00014 -0.00017 2.06520 R46 2.06715 0.00012 0.00005 0.00009 0.00015 2.06730 R47 2.63882 -0.00547 -0.00135 -0.00714 -0.00854 2.63028 R48 2.66684 0.05002 0.02498 0.00767 0.03263 2.69947 R49 1.95903 0.03583 0.01778 0.00784 0.02562 1.98465 A1 1.89534 -0.01556 -0.00731 -0.03636 -0.04608 1.84926 A2 1.94940 -0.02956 -0.01426 -0.04530 -0.06151 1.88789 A3 1.92887 0.01061 0.00426 0.02959 0.03478 1.96366 A4 1.91729 -0.00140 -0.00006 -0.01999 -0.02321 1.89408 A5 1.86726 0.01173 0.00602 0.02701 0.03307 1.90033 A6 1.90388 0.02570 0.01242 0.04744 0.06015 1.96404 A7 1.91873 -0.02079 -0.01014 -0.03957 -0.05257 1.86616 A8 1.91692 -0.00531 -0.00189 -0.02816 -0.03350 1.88342 A9 1.86432 0.01176 0.00599 0.02684 0.03333 1.89766 A10 1.93839 -0.02535 -0.01221 -0.04136 -0.05633 1.88207 A11 1.92368 0.01900 0.00857 0.04157 0.05099 1.97467 A12 1.90027 0.02258 0.01099 0.04406 0.05551 1.95578 A13 1.87771 -0.00874 -0.00344 -0.02983 -0.03539 1.84232 A14 1.93033 -0.02871 -0.01418 -0.04385 -0.05962 1.87070 A15 1.95735 0.00023 -0.00091 0.01590 0.01569 1.97303 A16 1.87794 -0.00835 -0.00320 -0.02534 -0.03100 1.84694 A17 1.89477 0.02362 0.01174 0.04200 0.05367 1.94844 A18 1.92310 0.02183 0.01035 0.03931 0.04977 1.97288 A19 2.30090 0.02371 0.01532 -0.00558 0.00973 2.31063 A20 2.27900 0.02629 0.01676 -0.00475 0.01202 2.29101 A21 2.25152 -0.00094 0.00198 -0.01681 -0.01483 2.23669 A22 2.10543 -0.00059 0.00228 -0.02588 -0.02360 2.08183 A23 2.10305 -0.00261 0.00135 -0.02949 -0.02814 2.07491 A24 2.09756 -0.00161 0.00199 -0.02951 -0.02751 2.07005 A25 2.10258 -0.00528 -0.00010 -0.03222 -0.03231 2.07026 A26 1.83287 0.00978 0.00465 0.01612 0.02077 1.85364 A27 1.87640 -0.00758 -0.00381 -0.00896 -0.01277 1.86362 A28 2.09950 0.00979 0.00487 0.01404 0.01891 2.11842 A29 2.09502 -0.00795 -0.00366 -0.01428 -0.01794 2.07708 A30 2.08863 -0.00185 -0.00121 0.00022 -0.00100 2.08763 A31 2.22275 0.00414 0.00132 0.00712 0.00849 2.23124 A32 2.22075 -0.00440 -0.00243 -0.00246 -0.00483 2.21592 A33 1.83948 0.00026 0.00111 -0.00470 -0.00370 1.83577 A34 2.09179 -0.01458 -0.00652 -0.01861 -0.02519 2.06660 A35 2.10012 0.00851 0.00388 0.01089 0.01477 2.11489 A36 2.09127 0.00606 0.00264 0.00769 0.01033 2.10159 A37 2.15631 -0.00478 -0.00160 -0.00419 -0.00578 2.15053 A38 1.83864 0.00344 0.00183 -0.00179 -0.00001 1.83863 A39 1.95775 -0.00742 -0.00297 -0.01302 -0.01600 1.94175 A40 1.91698 0.00205 0.00102 -0.00414 -0.00316 1.91382 A41 1.92339 0.00240 0.00132 0.00082 0.00221 1.92560 A42 1.89036 0.00096 0.00006 0.00281 0.00279 1.89315 A43 1.88160 0.00362 0.00124 0.01265 0.01389 1.89548 A44 1.89215 -0.00148 -0.00065 0.00160 0.00090 1.89304 A45 1.92889 -0.00602 -0.00308 -0.00675 -0.00986 1.91903 A46 1.80933 0.00364 0.00189 0.00035 0.00214 1.81147 A47 1.90020 0.00238 0.00116 0.01102 0.01213 1.91233 A48 2.01580 0.00329 0.00155 0.00599 0.00762 2.02342 A49 1.91173 -0.00375 -0.00170 -0.01623 -0.01795 1.89378 A50 1.89315 0.00097 0.00044 0.00748 0.00792 1.90107 A51 1.95134 -0.00620 -0.00318 -0.01219 -0.01532 1.93601 A52 1.84037 0.00606 0.00305 0.00755 0.01056 1.85093 A53 1.87203 0.00103 0.00050 0.01467 0.01522 1.88725 A54 1.97632 -0.00073 -0.00025 -0.00362 -0.00384 1.97248 A55 1.89441 0.00343 0.00161 0.00569 0.00730 1.90171 A56 1.92660 -0.00363 -0.00175 -0.01144 -0.01325 1.91335 A57 1.94681 0.00524 0.00251 0.00426 0.00642 1.95323 A58 1.96779 -0.00500 -0.00232 -0.01997 -0.02224 1.94555 A59 1.86219 0.00300 0.00142 0.02249 0.02399 1.88618 A60 1.82492 -0.00387 -0.00190 -0.00791 -0.00986 1.81506 A61 1.96078 -0.00202 -0.00093 -0.00747 -0.00838 1.95240 A62 1.90307 0.00238 0.00108 0.00730 0.00839 1.91146 A63 1.80815 -0.00037 -0.00024 -0.00089 -0.00120 1.80695 A64 1.95601 0.00253 0.00123 0.00136 0.00267 1.95868 A65 1.93610 -0.00216 -0.00099 -0.00139 -0.00244 1.93365 A66 1.96896 -0.00196 -0.00089 -0.00814 -0.00907 1.95988 A67 1.91485 0.00182 0.00083 0.00780 0.00872 1.92357 A68 1.88004 0.00009 0.00003 0.00134 0.00138 1.88142 A69 2.08034 -0.01193 -0.00489 -0.01703 -0.02192 2.05842 A70 2.09164 0.00037 0.00035 -0.00209 -0.00175 2.08989 A71 2.11118 0.01155 0.00454 0.01911 0.02366 2.13484 A72 2.30441 -0.00748 -0.00321 -0.00864 -0.01175 2.29266 A73 1.87866 -0.00600 -0.00338 0.00092 -0.00253 1.87613 A74 2.09999 0.01348 0.00659 0.00769 0.01425 2.11424 A75 2.10091 0.00855 0.00493 0.00142 0.00638 2.10729 A76 2.12575 0.00480 0.00148 0.00906 0.01057 2.13631 A77 2.05647 -0.01335 -0.00642 -0.01047 -0.01692 2.03955 A78 1.90275 0.00246 0.00119 0.00214 0.00330 1.90605 A79 2.33057 -0.01018 -0.00463 -0.00911 -0.01365 2.31693 A80 2.04979 0.00771 0.00343 0.00692 0.01029 2.06008 A81 1.96514 -0.00014 -0.00073 0.00373 0.00287 1.96801 A82 2.17625 -0.00629 -0.00232 -0.01559 -0.01795 2.15830 A83 2.14179 0.00644 0.00305 0.01195 0.01496 2.15675 D1 2.98203 -0.01347 -0.00627 -0.03625 -0.04060 2.94143 D2 0.86503 0.01749 0.00830 0.04188 0.04826 0.91329 D3 -1.25798 -0.00246 -0.00086 -0.00826 -0.00913 -1.26711 D4 -0.97839 0.01810 0.00850 0.03181 0.03931 -0.93908 D5 1.15821 -0.02926 -0.01411 -0.05999 -0.07335 1.08487 D6 -3.06061 0.00738 0.00399 0.00130 0.00553 -3.05508 D7 3.05953 -0.01729 -0.00791 -0.04477 -0.05117 3.00836 D8 0.95530 0.02259 0.01104 0.04415 0.05425 1.00955 D9 -1.08628 -0.00570 -0.00321 -0.00460 -0.00838 -1.09466 D10 -0.96854 0.02043 0.00972 0.03536 0.04364 -0.92490 D11 1.16934 -0.02847 -0.01393 -0.06102 -0.07365 1.09569 D12 -3.05567 0.00223 0.00146 -0.00839 -0.00678 -3.06244 D13 2.91843 -0.01698 -0.00803 -0.04530 -0.05117 2.86727 D14 0.79330 0.02066 0.01002 0.04452 0.05248 0.84577 D15 -1.31420 -0.00374 -0.00159 -0.01140 -0.01309 -1.32729 D16 0.94752 0.02347 0.01165 0.04439 0.05466 1.00219 D17 3.07372 -0.02314 -0.01100 -0.05198 -0.06138 3.01233 D18 -1.08821 -0.00067 -0.00070 0.00264 0.00172 -1.08649 D19 3.13470 -0.01748 -0.00807 -0.03847 -0.04519 3.08952 D20 1.08822 0.01347 0.00594 0.03359 0.03818 1.12640 D21 -1.06612 0.00611 0.00363 0.00343 0.00704 -1.05908 D22 1.05761 0.01866 0.00882 0.04027 0.04822 1.10584 D23 3.13789 -0.02445 -0.01169 -0.04128 -0.05232 3.08558 D24 -1.06426 0.00986 0.00516 0.01441 0.01979 -1.04446 D25 -3.01116 -0.00744 -0.00268 -0.02521 -0.02634 -3.03750 D26 1.22569 0.02375 0.01147 0.04961 0.06003 1.28573 D27 -0.83715 -0.01190 -0.00638 -0.00789 -0.01476 -0.85192 D28 -3.05290 -0.00148 -0.00067 -0.01087 -0.01151 -3.06441 D29 1.12707 0.00079 0.00051 -0.00301 -0.00254 1.12453 D30 -0.95640 -0.00017 -0.00015 -0.00291 -0.00304 -0.95944 D31 -1.08013 -0.00292 -0.00141 -0.02062 -0.02216 -1.10229 D32 -3.12733 0.00177 0.00083 -0.00026 0.00051 -3.12682 D33 1.06720 -0.00020 -0.00007 -0.01228 -0.01217 1.05504 D34 -2.87972 -0.00428 -0.00198 -0.01474 -0.01673 -2.89645 D35 -0.70970 -0.00138 -0.00064 -0.01104 -0.01169 -0.72139 D36 1.30302 0.00254 0.00128 0.00242 0.00380 1.30682 D37 2.73139 0.00148 0.00078 -0.00587 -0.00512 2.72627 D38 0.57662 0.00206 0.00095 0.00084 0.00180 0.57842 D39 -1.47699 0.00274 0.00123 0.00328 0.00438 -1.47261 D40 0.05150 -0.00096 -0.00046 -0.00895 -0.00941 0.04209 D41 -3.09738 -0.00098 -0.00047 -0.00970 -0.01017 -3.10756 D42 -3.08160 -0.00075 -0.00038 -0.00598 -0.00637 -3.08796 D43 0.05270 -0.00078 -0.00040 -0.00673 -0.00713 0.04557 D44 0.89496 0.00055 0.00029 -0.03537 -0.03522 0.85974 D45 -1.15155 -0.00196 -0.00095 -0.03490 -0.03583 -1.18738 D46 2.98848 -0.00266 -0.00130 -0.03627 -0.03752 2.95096 D47 -2.22108 0.00074 0.00039 -0.03306 -0.03277 -2.25385 D48 2.01560 -0.00177 -0.00084 -0.03259 -0.03338 1.98222 D49 -0.12755 -0.00247 -0.00120 -0.03397 -0.03507 -0.16262 D50 0.01537 -0.00159 -0.00075 -0.02502 -0.02573 -0.01037 D51 -3.10855 -0.00157 -0.00073 -0.02319 -0.02384 -3.13239 D52 3.13586 -0.00182 -0.00088 -0.02693 -0.02782 3.10804 D53 0.01194 -0.00179 -0.00086 -0.02511 -0.02593 -0.01399 D54 3.11442 0.00176 0.00082 0.02251 0.02337 3.13778 D55 -0.02256 0.00019 0.00008 0.00227 0.00249 -0.02007 D56 -0.00610 0.00184 0.00090 0.02427 0.02521 0.01911 D57 3.14010 0.00028 0.00015 0.00403 0.00434 -3.13874 D58 3.09778 0.00053 0.00027 0.00512 0.00532 3.10309 D59 -0.03644 0.00060 0.00030 0.00597 0.00622 -0.03022 D60 -0.04043 0.00129 0.00061 0.01638 0.01701 -0.02343 D61 3.10854 0.00137 0.00064 0.01723 0.01791 3.12644 D62 -3.08343 -0.00121 -0.00057 -0.01580 -0.01624 -3.09967 D63 0.03865 -0.00143 -0.00068 -0.01789 -0.01853 0.02012 D64 0.05480 -0.00197 -0.00090 -0.02699 -0.02782 0.02697 D65 -3.10631 -0.00219 -0.00102 -0.02908 -0.03011 -3.13642 D66 -3.13014 0.00073 0.00033 0.00821 0.00849 -3.12165 D67 0.00403 0.00060 0.00028 0.00729 0.00750 0.01152 D68 -3.12755 -0.00058 -0.00027 -0.00564 -0.00581 -3.13336 D69 0.02467 -0.00074 -0.00036 -0.00777 -0.00814 0.01653 D70 0.01002 -0.00003 0.00001 -0.00365 -0.00367 0.00635 D71 -3.11799 0.00025 0.00014 0.00100 0.00108 -3.11691 D72 -0.00253 -0.00107 -0.00054 -0.01280 -0.01338 -0.01591 D73 3.13456 0.00042 0.00017 0.00690 0.00737 -3.14126 D74 1.06045 -0.00002 -0.00006 0.04773 0.04762 1.10806 D75 3.13635 0.00288 0.00144 0.04629 0.04776 -3.09907 D76 -1.00103 0.00023 0.00020 0.03333 0.03349 -0.96754 D77 -3.10418 -0.00152 -0.00063 0.03617 0.03550 -3.06868 D78 -1.02827 0.00138 0.00087 0.03474 0.03564 -0.99263 D79 1.11753 -0.00127 -0.00037 0.02177 0.02137 1.13890 D80 -1.06020 -0.00081 -0.00069 0.04633 0.04565 -1.01455 D81 1.01571 0.00208 0.00081 0.04490 0.04579 1.06150 D82 -3.12167 -0.00057 -0.00043 0.03193 0.03152 -3.09016 D83 0.54417 0.00326 0.00161 0.02059 0.02230 0.56648 D84 2.67184 0.00202 0.00104 0.01094 0.01205 2.68389 D85 -1.50921 0.00236 0.00124 0.01261 0.01392 -1.49529 D86 2.65666 0.00019 -0.00002 0.01585 0.01587 2.67253 D87 -1.49885 -0.00105 -0.00058 0.00620 0.00561 -1.49324 D88 0.60328 -0.00071 -0.00039 0.00787 0.00749 0.61077 D89 -1.47355 -0.00164 -0.00081 0.00465 0.00390 -1.46965 D90 0.65412 -0.00287 -0.00137 -0.00500 -0.00635 0.64777 D91 2.75625 -0.00254 -0.00118 -0.00333 -0.00448 2.75177 D92 -2.33646 0.00315 0.00143 0.03649 0.03798 -2.29848 D93 -0.20467 -0.00243 -0.00117 0.00971 0.00853 -0.19614 D94 1.85670 -0.00296 -0.00151 0.00982 0.00842 1.86512 D95 1.80790 0.00715 0.00345 0.04864 0.05213 1.86004 D96 -2.34350 0.00157 0.00085 0.02186 0.02269 -2.32081 D97 -0.28212 0.00104 0.00051 0.02197 0.02258 -0.25955 D98 -0.32000 0.00590 0.00283 0.05225 0.05504 -0.26496 D99 1.81179 0.00031 0.00022 0.02547 0.02559 1.83738 D100 -2.41002 -0.00022 -0.00011 0.02558 0.02548 -2.38454 D101 1.91470 0.00147 0.00073 -0.02824 -0.02734 1.88735 D102 -0.20430 -0.00029 -0.00013 -0.02491 -0.02495 -0.22925 D103 -2.30035 -0.00038 -0.00016 -0.02667 -0.02673 -2.32708 D104 -0.20329 0.00040 0.00020 -0.01713 -0.01687 -0.22015 D105 -2.32228 -0.00137 -0.00066 -0.01380 -0.01447 -2.33676 D106 1.86485 -0.00146 -0.00069 -0.01556 -0.01625 1.84860 D107 -2.30363 0.00371 0.00179 -0.00768 -0.00580 -2.30943 D108 1.86056 0.00194 0.00093 -0.00435 -0.00340 1.85716 D109 -0.23549 0.00185 0.00090 -0.00611 -0.00518 -0.24067 D110 -0.01409 0.00125 0.00059 0.01854 0.01918 0.00510 D111 3.11642 0.00087 0.00042 0.01460 0.01503 3.13144 D112 -3.14047 0.00149 0.00071 0.02029 0.02113 -3.11934 D113 -0.00997 0.00112 0.00053 0.01635 0.01698 0.00701 D114 -0.02447 -0.00085 -0.00041 -0.01123 -0.01159 -0.03606 D115 3.13158 -0.00051 -0.00026 -0.00623 -0.00644 3.12514 D116 3.10634 -0.00066 -0.00030 -0.00911 -0.00925 3.09709 D117 -0.02079 -0.00032 -0.00014 -0.00411 -0.00411 -0.02490 Item Value Threshold Converged? Maximum Force 0.130365 0.002500 NO RMS Force 0.027688 0.001667 NO Maximum Displacement 0.377997 0.010000 NO RMS Displacement 0.080466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.788196 0.000000 3 P 2.781051 4.594656 0.000000 4 O 1.522719 1.524748 3.192169 0.000000 5 O 1.526734 3.935225 1.526282 2.434680 0.000000 6 O 3.217266 1.512999 4.970717 2.440714 4.441065 7 O 1.506906 3.235879 3.301429 2.453648 2.462406 8 O 3.308461 1.510125 5.627545 2.453904 4.639077 9 O 3.922650 5.932801 1.507992 4.464219 2.416232 10 O 3.291716 4.158672 1.505605 2.965694 2.440119 11 O 7.522940 5.948510 8.859208 6.987225 8.645315 12 O 4.745826 4.287164 6.535678 4.813487 5.962414 13 O 1.462625 3.443787 3.928767 2.482582 2.432164 14 O 3.927127 1.463650 5.077166 2.429030 4.744589 15 O 3.357461 5.048520 1.465376 3.861229 2.495598 16 O 8.447233 9.431869 10.456209 9.418905 9.422790 17 N 6.540081 6.533552 9.217792 6.979262 7.932668 18 N 6.340844 6.474284 8.102670 6.803251 7.455453 19 N 5.975918 5.976971 8.362038 6.424657 7.329775 20 N 7.204020 7.785769 9.586089 7.970206 8.407181 21 N 7.567252 8.304511 9.186825 8.365722 8.494439 22 C 4.462636 2.595640 6.305627 3.766720 5.762225 23 C 6.056386 5.704463 7.696889 6.222316 7.195885 24 C 5.110807 3.879147 6.728869 4.739891 6.313801 25 C 6.595450 5.158085 8.280350 6.188002 7.847743 26 C 7.040464 6.116764 8.814648 6.948186 8.292420 27 C 6.472332 6.698519 8.984503 7.047685 7.802482 28 C 6.293401 6.548782 8.374608 6.860791 7.502227 29 C 7.541603 8.313841 9.671215 8.403499 8.626956 30 C 7.084620 7.723266 9.041673 7.859212 8.159096 31 C 7.124943 7.602368 8.617557 7.756403 8.065405 32 H 2.117744 4.149198 3.543937 3.312634 2.733927 33 H 3.538558 2.117036 5.784182 2.716175 4.728605 34 H 4.150563 4.763555 2.109756 3.732443 3.299730 35 H 4.205596 6.500284 2.112132 5.004056 2.705177 36 H 7.418142 5.573510 8.663621 6.699456 8.509100 37 H 6.265112 5.898049 8.988638 6.504081 7.724433 38 H 7.081465 7.230513 9.771809 7.593773 8.419085 39 H 5.658136 5.262855 8.091876 5.890756 7.087756 40 H 5.222398 2.929310 6.834356 4.271625 6.430912 41 H 4.670987 2.879806 6.867434 4.091563 6.104644 42 H 6.388386 6.137077 7.656132 6.552093 7.361802 43 H 5.224136 4.106645 6.391194 4.809742 6.226416 44 H 6.873777 5.148237 8.766216 6.350778 8.219390 45 H 8.015795 7.100077 9.631329 7.923649 9.205932 46 H 7.284989 6.356096 9.315213 7.236221 8.631932 47 H 7.566379 8.036263 8.766887 8.158413 8.389746 6 7 8 9 10 6 O 0.000000 7 O 2.916311 0.000000 8 O 2.443189 3.873133 0.000000 9 O 6.437290 4.573209 6.838040 0.000000 10 O 4.762392 4.015909 5.337893 2.403943 0.000000 11 O 4.580314 6.579486 6.461979 10.358170 8.699230 12 O 2.891913 3.570654 4.642321 7.951363 6.852782 13 O 4.036279 2.469644 3.302748 4.749172 4.484427 14 O 2.484342 4.488929 2.466348 6.343615 4.209502 15 O 4.984180 3.193312 6.203924 2.459878 2.478094 16 O 8.611347 7.454521 9.020438 11.333123 11.440342 17 N 6.104650 6.094082 5.584791 10.295360 9.722647 18 N 5.182190 5.008003 6.596335 9.370359 8.721635 19 N 5.073912 5.062226 5.527577 9.577123 8.914885 20 N 7.101600 6.412344 7.152599 10.582684 10.365088 21 N 7.144484 6.227799 8.335741 10.246691 10.078216 22 C 1.372229 3.964684 3.023918 7.783258 6.098460 23 C 4.276570 4.761954 6.015022 9.076376 8.099526 24 C 2.400460 4.174488 4.406474 8.217860 6.733117 25 C 3.780870 5.659431 5.455136 9.770380 8.244355 26 C 4.710380 5.910622 6.281587 10.251524 9.022019 27 C 6.025105 5.745712 6.012395 10.084138 9.609680 28 C 5.454942 5.125312 6.375255 9.578381 9.043551 29 C 7.466399 6.541454 7.897967 10.651094 10.554705 30 C 6.687604 5.895377 7.533796 10.119996 9.878766 31 C 6.315018 5.706125 7.807483 9.783706 9.388442 32 H 3.754868 0.923500 4.682702 4.641209 4.528266 33 H 3.300746 4.387369 0.923876 6.854102 5.444243 34 H 5.265776 4.718589 6.041653 2.768643 0.923336 35 H 6.924395 4.736749 7.312133 0.923715 3.267243 36 H 4.326037 6.627289 6.162241 10.167261 8.342730 37 H 5.529557 5.919565 4.871391 10.126345 9.350478 38 H 6.928147 6.745514 6.185646 10.760699 10.319941 39 H 4.351998 4.833653 4.796910 9.378425 8.491405 40 H 2.024268 4.870582 3.435239 8.312891 6.401243 41 H 2.032562 4.274368 2.722083 8.294526 6.735541 42 H 4.658931 5.011295 6.672585 9.021245 8.067687 43 H 2.628883 4.237884 4.952895 7.883596 6.344721 44 H 3.963729 6.117943 5.198550 10.253100 8.639519 45 H 5.658377 6.823134 7.335101 11.064483 9.840427 46 H 5.078545 6.246720 6.258261 10.728352 9.549916 47 H 6.683069 6.089532 8.408246 9.924472 9.528151 11 12 13 14 15 11 O 0.000000 12 O 3.496679 0.000000 13 O 8.288348 5.313794 0.000000 14 O 6.287990 5.362998 4.664832 0.000000 15 O 8.266423 6.017233 4.640359 5.611924 0.000000 16 O 9.064389 6.397453 8.008192 10.846705 10.020867 17 N 7.452266 5.015085 5.831272 7.818488 9.274660 18 N 4.700139 2.348514 6.638824 7.657710 7.413403 19 N 5.703772 3.101876 5.759531 7.277869 8.088605 20 N 7.959580 5.262984 6.632817 9.173778 9.374392 21 N 6.832079 4.470870 7.665150 9.595554 8.426980 22 C 3.467389 2.443832 5.089738 3.300755 6.191252 23 C 3.333490 1.431307 6.581561 6.719982 7.000937 24 C 2.470220 1.431887 5.834213 4.633105 6.281039 25 C 1.426756 2.385901 7.190002 5.766689 7.797903 26 C 2.450993 2.340833 7.502104 6.956876 8.215790 27 C 6.995292 4.380870 5.955129 8.042512 8.843010 28 C 5.574006 2.946757 6.285720 7.841458 7.874540 29 C 7.955489 5.267187 7.154311 9.709559 9.268306 30 C 6.798144 4.195959 6.974550 9.066636 8.481553 31 C 5.653861 3.525368 7.446692 8.796491 7.774244 32 H 7.034478 3.839272 2.796766 5.411586 3.253477 33 H 7.363752 5.525015 3.291781 2.784417 6.550738 34 H 8.897773 7.326679 5.391866 4.614400 2.718966 35 H 10.776226 8.174335 4.876017 7.053193 2.757919 36 H 0.975892 3.910505 8.237265 5.705353 8.164616 37 H 6.968119 4.754936 5.612659 7.104576 9.110246 38 H 8.418206 5.950904 6.211467 8.515175 9.902173 39 H 5.050894 2.646842 5.524670 6.494139 7.882023 40 H 3.297640 3.372029 5.909027 3.130007 6.758681 41 H 3.952104 2.671742 4.981939 3.735838 6.870875 42 H 3.322352 2.075372 7.098005 7.048577 6.784772 43 H 2.490777 2.057999 6.176521 4.677339 5.791988 44 H 2.052440 3.050390 7.318743 5.687701 8.442989 45 H 2.508985 3.279313 8.535422 7.858918 8.922419 46 H 3.260709 2.815037 7.539609 7.270239 8.831447 47 H 5.650130 3.937688 8.049186 9.144904 7.780566 16 17 18 19 20 16 O 0.000000 17 N 4.514072 0.000000 18 N 4.547185 4.754229 0.000000 19 N 3.994244 2.287948 2.475143 0.000000 20 N 2.245465 2.269057 4.036089 2.324502 0.000000 21 N 3.008627 5.374506 2.246925 3.526181 3.692974 22 C 8.383329 5.732973 4.701411 4.584452 6.802335 23 C 5.944909 5.346840 1.436530 3.138830 5.154808 24 C 7.737595 5.859391 3.570142 4.178432 6.459648 25 C 7.897436 6.037793 3.708556 4.343098 6.633715 26 C 6.662286 5.505488 2.525851 3.532556 5.651928 27 C 3.445764 1.319965 3.642067 1.350025 1.303516 28 C 3.555366 3.522473 1.357921 1.358259 2.694907 29 C 1.227637 3.533736 3.555440 2.767364 1.354631 30 C 2.329619 4.040017 2.217572 2.395278 2.371514 31 C 4.236840 5.673940 1.370819 3.510106 4.436632 32 H 6.948498 6.135099 4.855627 5.042134 6.142009 33 H 9.525135 5.959552 7.405344 6.183667 7.619445 34 H 12.132628 10.504574 9.219508 9.585068 11.110960 35 H 11.042291 10.308709 9.390961 9.608196 10.435143 36 H 9.796896 7.855250 5.452378 6.260671 8.564559 37 H 5.392244 0.972199 4.909598 2.485629 3.156345 38 H 4.589553 0.971726 5.592799 3.169115 2.454516 39 H 4.966369 2.494518 2.753964 0.972663 3.200606 40 H 9.391313 6.593028 5.586581 5.530486 7.778394 41 H 7.906337 4.827518 4.642884 3.979563 6.137214 42 H 6.561284 6.404105 2.066559 4.168864 6.047389 43 H 8.401283 6.865505 4.068065 5.089419 7.309272 44 H 8.170150 5.756421 4.353411 4.412178 6.677145 45 H 7.074748 6.379693 3.027549 4.379467 6.317513 46 H 6.168952 4.705697 2.664119 2.936669 4.975335 47 H 5.106994 6.697929 2.139656 4.493461 5.478583 21 22 23 24 25 21 N 0.000000 22 C 6.842812 0.000000 23 C 3.630057 3.640054 0.000000 24 C 5.781763 1.533973 2.298292 0.000000 25 C 5.924344 2.574583 2.419450 1.553196 0.000000 26 C 4.605087 3.669847 1.542249 2.435811 1.537965 27 C 4.058079 5.645228 4.471492 5.441145 5.615789 28 C 2.241717 5.011745 2.510168 4.216908 4.373341 29 C 2.553117 7.185719 4.890324 6.577529 6.741557 30 C 1.358005 6.356395 3.622700 5.526769 5.681987 31 C 1.327315 5.952398 2.512156 4.735719 4.867657 32 H 5.766784 4.683958 4.840106 4.677451 6.098208 33 H 9.048208 3.938062 6.896000 5.330051 6.362196 34 H 10.609214 6.544707 8.517497 7.106338 8.583536 35 H 10.068898 8.243761 9.231343 8.587249 10.133375 36 H 7.638399 3.250733 4.050766 2.632055 1.940407 37 H 5.895340 5.089230 5.241146 5.394215 5.557213 38 H 5.949696 6.628257 6.276104 6.814103 7.005245 39 H 4.273503 3.738626 2.945895 3.485800 3.641591 40 H 7.784712 1.096562 4.399122 2.149722 2.773717 41 H 6.709823 1.096672 3.798744 2.151533 2.807222 42 H 3.908010 4.145828 1.098060 2.665430 2.846130 43 H 6.189155 2.157344 2.732983 1.098301 2.182813 44 H 6.527427 2.610260 3.246698 2.210797 1.097815 45 H 4.826250 4.609919 2.201779 3.290440 2.198829 46 H 4.553262 3.991512 2.184722 3.070035 2.173638 47 H 2.099163 6.342143 2.830065 4.995563 5.106013 26 27 28 29 30 26 C 0.000000 27 C 4.823497 0.000000 28 C 3.260086 2.326403 0.000000 29 C 5.570575 2.338543 2.418041 0.000000 30 C 4.443545 2.720353 1.391885 1.428497 0.000000 31 C 3.599191 4.427242 2.167505 3.549647 2.135415 32 H 6.135192 5.651425 4.944121 6.136956 5.516820 33 H 7.173556 6.516715 7.094642 8.441745 8.192626 34 H 9.415281 10.349539 9.646798 11.245467 10.494119 35 H 10.487522 10.045151 9.552300 10.445934 9.972028 36 H 3.275015 7.522636 6.262045 8.655104 7.540540 37 H 5.247928 2.005933 3.835333 4.336763 4.618390 38 H 6.454765 1.982563 4.302450 3.807378 4.593356 39 H 3.113959 2.031770 2.031873 3.739817 3.275427 40 H 4.153242 6.586662 5.969133 8.184145 7.335164 41 H 3.681175 4.906217 4.670169 6.688385 6.027524 42 H 2.163943 5.475010 3.358793 5.611552 4.244969 43 H 3.061577 6.371846 4.929948 7.294060 6.141707 44 H 2.167661 5.554181 4.741167 6.981405 6.089286 45 H 1.092855 5.621769 3.908767 6.080685 4.893190 46 H 1.093967 4.104605 2.938123 5.053284 4.125842 47 H 3.903466 5.466999 3.178402 4.536249 3.148657 31 32 33 34 35 31 C 0.000000 32 H 5.361710 0.000000 33 H 8.594677 5.163724 0.000000 34 H 9.848060 5.208998 6.182803 0.000000 35 H 9.702527 4.627501 7.332356 3.651615 0.000000 36 H 6.464722 7.186043 7.034326 8.498339 10.658983 37 H 5.994555 6.106626 5.254834 10.117938 10.225237 38 H 6.404414 6.737404 6.445115 11.135230 10.727483 39 H 4.000641 4.990249 5.499762 9.143550 9.501761 40 H 6.828050 5.641135 4.275141 6.744995 8.859628 41 H 5.976092 4.943215 3.600778 7.277552 8.704624 42 H 2.615632 5.040480 7.565181 8.385377 9.176301 43 H 5.031021 4.731292 5.857320 6.594728 8.287241 44 H 5.603562 6.627377 6.058059 9.023705 10.647277 45 H 3.775263 6.997112 8.233877 10.171069 11.291302 46 H 3.809750 6.457697 7.099841 10.019404 10.937336 47 H 1.050232 5.736133 9.224876 9.901538 9.849235 36 37 38 39 40 36 H 0.000000 37 H 7.279531 0.000000 38 H 8.813937 1.680190 0.000000 39 H 5.516543 2.296811 3.461085 0.000000 40 H 2.793126 5.871318 7.478725 4.639034 0.000000 41 H 3.845865 4.106343 5.702836 3.058136 1.779562 42 H 4.053989 6.320951 7.319595 4.029894 4.795433 43 H 2.539324 6.438653 7.812467 4.485245 2.503168 44 H 2.272184 5.152257 6.695874 3.588335 2.636268 45 H 3.464346 6.181647 7.301875 4.085057 4.960808 46 H 3.997455 4.457510 5.629332 2.523747 4.519077 47 H 6.477775 6.973736 7.445677 4.887218 7.141557 41 42 43 44 45 41 H 0.000000 42 H 4.541611 0.000000 43 H 3.055520 2.650372 0.000000 44 H 2.509382 3.856411 3.012265 0.000000 45 H 4.704503 2.402163 3.676303 2.839623 0.000000 46 H 3.690185 3.052693 3.907353 2.296110 1.766900 47 H 6.523593 2.503428 5.078664 5.970049 3.862841 46 47 46 H 0.000000 47 H 4.338315 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.537627 -1.108875 0.608121 2 15 0 2.280658 1.545305 1.422574 3 15 0 4.625937 -1.405958 -1.204322 4 8 0 3.018345 0.289777 0.970551 5 8 0 3.731909 -1.809597 -0.034994 6 8 0 1.190980 1.805985 0.405808 7 8 0 1.446855 -0.978240 -0.423342 8 8 0 1.616752 1.243199 2.744860 9 8 0 5.673570 -2.486030 -1.304075 10 8 0 5.360773 -0.158108 -0.792336 11 8 0 -1.898881 4.577854 -1.530368 12 8 0 -1.356570 1.197311 -0.820024 13 8 0 2.112962 -1.875896 1.778852 14 8 0 3.242849 2.643115 1.528752 15 8 0 3.889947 -1.249303 -2.461741 16 8 0 -5.523411 -3.575251 0.067376 17 7 0 -3.483756 -0.993752 3.158091 18 7 0 -3.330949 0.101661 -1.465697 19 7 0 -3.376282 -0.330666 0.970975 20 7 0 -4.505349 -2.268168 1.583026 21 7 0 -4.515165 -1.710528 -2.067590 22 6 0 0.098093 2.627041 0.526135 23 6 0 -2.565391 1.312021 -1.577806 24 6 0 -0.816914 2.518190 -0.700235 25 6 0 -2.037515 3.476409 -0.634137 26 6 0 -3.231032 2.585429 -1.017552 27 6 0 -3.804210 -1.215052 1.896883 28 6 0 -3.661650 -0.573110 -0.334649 29 6 0 -4.854046 -2.575305 0.310586 30 6 0 -4.397959 -1.691451 -0.714787 31 6 0 -3.860088 -0.637016 -2.492105 32 1 0 1.117433 -1.738536 -0.831120 33 1 0 2.139146 0.958923 3.451853 34 1 0 5.886858 0.272057 -1.417430 35 1 0 5.403995 -3.346438 -1.504766 36 1 0 -1.118568 5.079293 -1.226993 37 1 0 -2.985839 -0.201657 3.422355 38 1 0 -3.744887 -1.643655 3.831654 39 1 0 -2.864544 0.456460 1.225196 40 1 0 0.427928 3.668405 0.622142 41 1 0 -0.480812 2.362344 1.419161 42 1 0 -2.321985 1.473668 -2.636276 43 1 0 -0.229593 2.730674 -1.603657 44 1 0 -2.188604 3.876908 0.376788 45 1 0 -3.887892 3.064109 -1.748121 46 1 0 -3.829315 2.353190 -0.131614 47 1 0 -3.770534 -0.374107 -3.504946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1675922 0.0712910 0.0633789 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4158.2799258195 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.52352765 A.U. after 13 cycles Convg = 0.5969D-08 -V/T = 2.0057 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.093892992 RMS 0.019718327 Step number 3 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00295 0.00940 0.01206 0.01347 Eigenvalues --- 0.01816 0.02266 0.02287 0.02346 0.02367 Eigenvalues --- 0.02397 0.02411 0.02525 0.02564 0.02624 Eigenvalues --- 0.02889 0.02924 0.03003 0.03286 0.03287 Eigenvalues --- 0.03480 0.04272 0.04633 0.04827 0.05112 Eigenvalues --- 0.05255 0.05266 0.05288 0.05301 0.05321 Eigenvalues --- 0.05328 0.05383 0.05442 0.05453 0.05471 Eigenvalues --- 0.05530 0.05856 0.05992 0.06178 0.06793 Eigenvalues --- 0.07700 0.08276 0.08736 0.11701 0.12473 Eigenvalues --- 0.13977 0.14037 0.14250 0.14419 0.14614 Eigenvalues --- 0.14639 0.15039 0.15164 0.15242 0.15385 Eigenvalues --- 0.15707 0.15920 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16147 Eigenvalues --- 0.16620 0.19017 0.20540 0.22070 0.22076 Eigenvalues --- 0.22179 0.22204 0.22232 0.22322 0.22378 Eigenvalues --- 0.23503 0.23637 0.24861 0.24985 0.24990 Eigenvalues --- 0.24998 0.24998 0.24999 0.25000 0.25056 Eigenvalues --- 0.25270 0.25955 0.27325 0.27821 0.28015 Eigenvalues --- 0.33888 0.34049 0.34254 0.34271 0.34277 Eigenvalues --- 0.34371 0.34471 0.37932 0.38307 0.39908 Eigenvalues --- 0.40086 0.41548 0.44005 0.45343 0.49683 Eigenvalues --- 0.51063 0.51544 0.54504 0.54923 0.56319 Eigenvalues --- 0.57360 0.60192 0.60667 0.60763 0.60933 Eigenvalues --- 0.61779 0.65545 0.71560 0.74027 0.76794 Eigenvalues --- 0.76821 0.77013 0.80119 0.91920 0.92998 Eigenvalues --- 0.93710 0.94930 0.95651 0.96654 0.97638 Eigenvalues --- 0.98330 0.99908 1.00037 1.00219 1.02566 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.657 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.19488 -2.19488 Cosine: 0.657 > 0.500 Length: 1.518 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.20066943 RMS(Int)= 0.00393011 Iteration 2 RMS(Cart)= 0.01200658 RMS(Int)= 0.00125874 Iteration 3 RMS(Cart)= 0.00006310 RMS(Int)= 0.00125857 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00125857 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87752 0.08259 0.05943 0.01392 0.07335 2.95087 R2 2.88511 0.08990 0.06305 0.01226 0.07531 2.96041 R3 2.84764 0.07740 0.05511 0.01240 0.06751 2.91515 R4 2.76396 0.02021 0.01511 -0.00913 0.00598 2.76994 R5 2.88136 0.09389 0.06553 0.01351 0.07904 2.96039 R6 2.85915 0.06722 0.04981 0.01252 0.06233 2.92149 R7 2.85372 0.08453 0.05886 0.01653 0.07539 2.92911 R8 2.76590 0.02128 0.01593 -0.01000 0.00592 2.77182 R9 2.88426 0.09010 0.06363 0.01644 0.08007 2.96432 R10 2.84969 0.08852 0.05983 0.01341 0.07324 2.92293 R11 2.84518 0.08027 0.05550 0.01453 0.07003 2.91521 R12 2.76916 0.02358 0.01770 -0.00849 0.00921 2.77837 R13 2.59314 0.03705 0.03857 0.01043 0.04900 2.64213 R14 1.74516 0.05151 0.03421 0.00728 0.04149 1.78665 R15 1.74587 0.05105 0.03406 0.00761 0.04167 1.78754 R16 1.74557 0.05085 0.03392 0.00771 0.04163 1.78720 R17 1.74485 0.05065 0.03367 0.00781 0.04148 1.78633 R18 2.69618 -0.00132 -0.00000 -0.00924 -0.00924 2.68694 R19 1.84417 -0.00500 -0.00669 0.00052 -0.00617 1.83800 R20 2.70478 -0.00116 -0.00567 0.00327 -0.00230 2.70248 R21 2.70587 -0.00136 -0.00272 0.00074 -0.00198 2.70389 R22 2.31990 0.00546 0.00107 -0.00617 -0.00510 2.31479 R23 2.49437 0.04636 0.03447 0.00669 0.04116 2.53553 R24 1.83719 0.03588 0.03060 0.00147 0.03207 1.86926 R25 1.83630 0.03666 0.03079 0.00301 0.03380 1.87010 R26 2.71465 0.00075 0.00022 0.00277 0.00299 2.71764 R27 2.56610 0.01167 0.01365 0.00154 0.01523 2.58133 R28 2.59047 0.01799 0.02086 0.00478 0.02567 2.61614 R29 2.55118 0.03469 0.03131 0.00631 0.03770 2.58887 R30 2.56674 0.01805 0.01626 0.00055 0.01686 2.58360 R31 1.83807 0.03847 0.03267 0.00151 0.03419 1.87225 R32 2.46329 0.00526 0.00062 -0.00441 -0.00376 2.45953 R33 2.55988 0.03994 0.03781 0.00933 0.04709 2.60698 R34 2.56626 0.01976 0.02028 0.00486 0.02510 2.59136 R35 2.50826 -0.01799 -0.02397 -0.00407 -0.02805 2.48021 R36 2.89879 -0.00864 -0.02136 -0.00039 -0.02175 2.87704 R37 2.07220 0.00167 0.00190 0.00034 0.00223 2.07443 R38 2.07241 0.00130 0.00165 -0.00143 0.00022 2.07263 R39 2.91443 0.00011 0.00022 -0.00454 -0.00445 2.90998 R40 2.07503 0.00005 0.00003 0.00085 0.00088 2.07592 R41 2.93511 0.00154 0.00486 0.00560 0.01051 2.94563 R42 2.07549 0.00092 0.00219 -0.00114 0.00106 2.07654 R43 2.90633 -0.00267 -0.00339 0.00177 -0.00163 2.90470 R44 2.07457 0.00198 0.00408 -0.00139 0.00269 2.07726 R45 2.06520 -0.00012 -0.00021 -0.00027 -0.00048 2.06472 R46 2.06730 0.00018 0.00017 0.00049 0.00066 2.06796 R47 2.63028 -0.00528 -0.01026 -0.00745 -0.01776 2.61252 R48 2.69947 0.03429 0.03923 0.00204 0.04119 2.74066 R49 1.98465 0.02419 0.03080 0.00013 0.03093 2.01559 A1 1.84926 -0.00955 -0.05540 0.02273 -0.03730 1.81196 A2 1.88789 -0.01943 -0.07396 0.01538 -0.06226 1.82563 A3 1.96366 0.00689 0.04182 -0.00657 0.03679 2.00044 A4 1.89408 -0.00262 -0.02790 0.00170 -0.03185 1.86223 A5 1.90033 0.00680 0.03976 -0.01327 0.02668 1.92702 A6 1.96404 0.01609 0.07232 -0.01731 0.05568 2.01971 A7 1.86616 -0.01300 -0.06320 0.02629 -0.04241 1.82376 A8 1.88342 -0.00419 -0.04028 0.01365 -0.03300 1.85042 A9 1.89766 0.00724 0.04008 -0.00906 0.03176 1.92942 A10 1.88207 -0.01836 -0.06772 0.00292 -0.06967 1.81240 A11 1.97467 0.01234 0.06130 -0.01100 0.05175 2.02642 A12 1.95578 0.01399 0.06674 -0.01939 0.04834 2.00412 A13 1.84232 -0.00617 -0.04254 0.00820 -0.03846 1.80387 A14 1.87070 -0.01829 -0.07169 0.02093 -0.05398 1.81672 A15 1.97303 0.00056 0.01886 0.00237 0.02250 1.99553 A16 1.84694 -0.00651 -0.03728 0.00257 -0.03932 1.80762 A17 1.94844 0.01390 0.06453 -0.02299 0.04156 1.99000 A18 1.97288 0.01384 0.05984 -0.00869 0.05150 2.02437 A19 2.31063 0.02041 0.01170 0.02712 0.03882 2.34945 A20 2.29101 0.02154 0.01445 0.02266 0.03711 2.32812 A21 2.23669 -0.00254 -0.01783 -0.01592 -0.03375 2.20293 A22 2.08183 -0.00075 -0.02838 -0.00813 -0.03651 2.04532 A23 2.07491 -0.00211 -0.03384 -0.00816 -0.04200 2.03291 A24 2.07005 -0.00151 -0.03308 -0.00932 -0.04240 2.02765 A25 2.07026 -0.00370 -0.03885 -0.00565 -0.04450 2.02576 A26 1.85364 0.00648 0.02497 -0.00100 0.02397 1.87761 A27 1.86362 -0.00425 -0.01536 0.00662 -0.00896 1.85466 A28 2.11842 0.00672 0.02274 0.00109 0.02380 2.14221 A29 2.07708 -0.00538 -0.02157 -0.00067 -0.02227 2.05482 A30 2.08763 -0.00134 -0.00120 -0.00054 -0.00178 2.08585 A31 2.23124 0.00289 0.01021 0.00156 0.01148 2.24272 A32 2.21592 -0.00280 -0.00581 0.00147 -0.00463 2.21129 A33 1.83577 -0.00008 -0.00445 -0.00204 -0.00677 1.82900 A34 2.06660 -0.00954 -0.03029 0.00085 -0.02977 2.03683 A35 2.11489 0.00592 0.01776 0.00286 0.02014 2.13503 A36 2.10159 0.00361 0.01242 -0.00421 0.00774 2.10934 A37 2.15053 -0.00282 -0.00695 0.00318 -0.00380 2.14673 A38 1.83863 0.00248 -0.00001 0.00102 0.00086 1.83950 A39 1.94175 -0.00487 -0.01923 0.00037 -0.01884 1.92291 A40 1.91382 0.00177 -0.00379 0.01117 0.00738 1.92121 A41 1.92560 0.00112 0.00266 -0.01332 -0.01051 1.91508 A42 1.89315 0.00057 0.00336 0.00443 0.00765 1.90080 A43 1.89548 0.00255 0.01670 -0.00140 0.01518 1.91067 A44 1.89304 -0.00107 0.00108 -0.00112 -0.00022 1.89282 A45 1.91903 -0.00346 -0.01185 0.00652 -0.00528 1.91375 A46 1.81147 0.00216 0.00258 -0.00659 -0.00447 1.80700 A47 1.91233 0.00133 0.01459 -0.00177 0.01285 1.92518 A48 2.02342 0.00183 0.00916 -0.00308 0.00636 2.02978 A49 1.89378 -0.00238 -0.02158 0.00416 -0.01751 1.87626 A50 1.90107 0.00077 0.00952 0.00030 0.00985 1.91091 A51 1.93601 -0.00326 -0.01842 0.01259 -0.00569 1.93032 A52 1.85093 0.00304 0.01270 -0.00897 0.00352 1.85445 A53 1.88725 0.00053 0.01830 -0.01171 0.00666 1.89391 A54 1.97248 -0.00003 -0.00462 0.00757 0.00312 1.97559 A55 1.90171 0.00185 0.00878 -0.00286 0.00589 1.90760 A56 1.91335 -0.00214 -0.01593 0.00245 -0.01358 1.89977 A57 1.95323 0.00338 0.00772 -0.00329 0.00363 1.95686 A58 1.94555 -0.00366 -0.02674 -0.00306 -0.02962 1.91593 A59 1.88618 0.00194 0.02885 -0.00744 0.02158 1.90776 A60 1.81506 -0.00212 -0.01185 0.00452 -0.00780 1.80727 A61 1.95240 -0.00153 -0.01007 0.00337 -0.00650 1.94590 A62 1.91146 0.00176 0.01008 0.00663 0.01690 1.92836 A63 1.80695 -0.00023 -0.00145 -0.00453 -0.00657 1.80037 A64 1.95868 0.00171 0.00321 0.00245 0.00595 1.96463 A65 1.93365 -0.00164 -0.00294 -0.00558 -0.00855 1.92511 A66 1.95988 -0.00147 -0.01091 -0.00263 -0.01349 1.94639 A67 1.92357 0.00140 0.01049 0.00509 0.01591 1.93948 A68 1.88142 0.00020 0.00166 0.00482 0.00644 1.88786 A69 2.05842 -0.00726 -0.02635 0.00424 -0.02216 2.03626 A70 2.08989 0.00026 -0.00210 -0.00035 -0.00250 2.08739 A71 2.13484 0.00700 0.02845 -0.00390 0.02463 2.15947 A72 2.29266 -0.00586 -0.01413 -0.00549 -0.01969 2.27297 A73 1.87613 -0.00364 -0.00304 0.00310 -0.00005 1.87607 A74 2.11424 0.00950 0.01714 0.00200 0.01903 2.13327 A75 2.10729 0.00595 0.00767 0.00042 0.00812 2.11541 A76 2.13631 0.00362 0.01270 0.00353 0.01627 2.15258 A77 2.03955 -0.00957 -0.02035 -0.00386 -0.02438 2.01517 A78 1.90605 0.00161 0.00396 -0.00076 0.00316 1.90921 A79 2.31693 -0.00705 -0.01641 -0.00084 -0.01715 2.29978 A80 2.06008 0.00544 0.01237 0.00180 0.01408 2.07415 A81 1.96801 -0.00037 0.00345 -0.00035 0.00298 1.97099 A82 2.15830 -0.00477 -0.02158 -0.00756 -0.02920 2.12910 A83 2.15675 0.00513 0.01799 0.00835 0.02628 2.18303 D1 2.94143 -0.00721 -0.04881 0.01441 -0.03069 2.91074 D2 0.91329 0.00999 0.05803 -0.00648 0.04783 0.96112 D3 -1.26711 -0.00115 -0.01097 0.00896 -0.00200 -1.26911 D4 -0.93908 0.01018 0.04726 -0.03277 0.01234 -0.92674 D5 1.08487 -0.01849 -0.08818 -0.00247 -0.08878 0.99609 D6 -3.05508 0.00379 0.00665 -0.03081 -0.02388 -3.07896 D7 3.00836 -0.00932 -0.06152 0.02093 -0.03732 2.97104 D8 1.00955 0.01329 0.06523 -0.01460 0.04822 1.05778 D9 -1.09466 -0.00366 -0.01007 0.01186 0.00091 -1.09375 D10 -0.92490 0.01166 0.05247 -0.03417 0.01546 -0.90945 D11 1.09569 -0.01830 -0.08856 -0.01072 -0.09662 0.99906 D12 -3.06244 0.00039 -0.00815 -0.03135 -0.03930 -3.10175 D13 2.86727 -0.00950 -0.06152 0.00585 -0.05134 2.81593 D14 0.84577 0.01098 0.06309 -0.02473 0.03400 0.87977 D15 -1.32729 -0.00185 -0.01573 0.00557 -0.01013 -1.33742 D16 1.00219 0.01391 0.06572 -0.01058 0.05192 1.05411 D17 3.01233 -0.01272 -0.07380 0.02851 -0.04165 2.97068 D18 -1.08649 -0.00075 0.00207 0.00342 0.00506 -1.08143 D19 3.08952 -0.00999 -0.05433 0.01169 -0.03983 3.04968 D20 1.12640 0.00801 0.04591 -0.00391 0.03919 1.16559 D21 -1.05908 0.00340 0.00847 -0.00984 -0.00137 -1.06045 D22 1.10584 0.01164 0.05798 0.00254 0.05837 1.16421 D23 3.08558 -0.01432 -0.06290 0.03067 -0.03043 3.05514 D24 -1.04446 0.00677 0.02380 0.00787 0.03202 -1.01244 D25 -3.03750 -0.00343 -0.03167 0.01447 -0.01397 -3.05147 D26 1.28573 0.01441 0.07218 -0.00505 0.06469 1.35041 D27 -0.85192 -0.00683 -0.01775 0.02706 0.00853 -0.84339 D28 -3.06441 -0.00111 -0.01384 -0.01008 -0.02397 -3.08839 D29 1.12453 0.00012 -0.00306 -0.02316 -0.02627 1.09826 D30 -0.95944 -0.00035 -0.00366 -0.02053 -0.02408 -0.98352 D31 -1.10229 -0.00189 -0.02664 -0.01008 -0.03705 -1.13934 D32 -3.12682 0.00095 0.00062 -0.01169 -0.01111 -3.13793 D33 1.05504 -0.00024 -0.01463 -0.01320 -0.02747 1.02757 D34 -2.89645 -0.00273 -0.02011 -0.00873 -0.02882 -2.92527 D35 -0.72139 -0.00112 -0.01406 -0.01287 -0.02681 -0.74820 D36 1.30682 0.00148 0.00457 -0.01672 -0.01195 1.29487 D37 2.72627 0.00121 -0.00616 0.00247 -0.00379 2.72248 D38 0.57842 0.00123 0.00217 -0.00848 -0.00648 0.57194 D39 -1.47261 0.00188 0.00527 -0.00088 0.00419 -1.46842 D40 0.04209 -0.00085 -0.01131 -0.01082 -0.02216 0.01993 D41 -3.10756 -0.00090 -0.01223 -0.01318 -0.02538 -3.13294 D42 -3.08796 -0.00050 -0.00765 0.00076 -0.00692 -3.09489 D43 0.04557 -0.00055 -0.00857 -0.00160 -0.01015 0.03543 D44 0.85974 0.00014 -0.04234 -0.02495 -0.06755 0.79219 D45 -1.18738 -0.00132 -0.04308 -0.01919 -0.06205 -1.24943 D46 2.95096 -0.00175 -0.04511 -0.02070 -0.06560 2.88537 D47 -2.25385 -0.00028 -0.03940 -0.07906 -0.11882 -2.37267 D48 1.98222 -0.00174 -0.04013 -0.07329 -0.11332 1.86890 D49 -0.16262 -0.00217 -0.04216 -0.07480 -0.11687 -0.27949 D50 -0.01037 -0.00129 -0.03094 -0.02447 -0.05533 -0.06570 D51 -3.13239 -0.00093 -0.02867 -0.00100 -0.02988 3.12091 D52 3.10804 -0.00100 -0.03344 0.02036 -0.01286 3.09519 D53 -0.01399 -0.00064 -0.03117 0.04383 0.01259 -0.00139 D54 3.13778 0.00105 0.02809 -0.00634 0.02151 -3.12389 D55 -0.02007 0.00042 0.00300 0.02317 0.02606 0.00599 D56 0.01911 0.00066 0.03031 -0.05064 -0.02023 -0.00113 D57 -3.13874 0.00002 0.00521 -0.02113 -0.01569 3.12875 D58 3.10309 0.00027 0.00639 -0.00234 0.00382 3.10691 D59 -0.03022 0.00035 0.00748 0.00007 0.00733 -0.02289 D60 -0.02343 0.00139 0.02045 0.03542 0.05597 0.03254 D61 3.12644 0.00148 0.02153 0.03783 0.05949 -3.09726 D62 -3.09967 -0.00052 -0.01952 0.01874 -0.00075 -3.10041 D63 0.02012 -0.00107 -0.02227 -0.00742 -0.02970 -0.00958 D64 0.02697 -0.00161 -0.03345 -0.01866 -0.05196 -0.02499 D65 -3.13642 -0.00216 -0.03620 -0.04482 -0.08092 3.06585 D66 -3.12165 0.00059 0.01021 0.01016 0.02030 -3.10135 D67 0.01152 0.00047 0.00901 0.00773 0.01660 0.02812 D68 -3.13336 -0.00031 -0.00699 0.00411 -0.00270 -3.13606 D69 0.01653 -0.00063 -0.00978 -0.00761 -0.01733 -0.00080 D70 0.00635 -0.00011 -0.00441 -0.00586 -0.01030 -0.00395 D71 -3.11691 -0.00010 0.00130 -0.01956 -0.01821 -3.13512 D72 -0.01591 -0.00029 -0.01609 0.03528 0.01905 0.00315 D73 -3.14126 0.00045 0.00886 0.00597 0.01495 -3.12631 D74 1.10806 -0.00038 0.05725 -0.11517 -0.05797 1.05009 D75 -3.09907 0.00120 0.05742 -0.11276 -0.05536 3.12875 D76 -0.96754 -0.00023 0.04026 -0.10659 -0.06640 -1.03395 D77 -3.06868 -0.00084 0.04268 -0.09823 -0.05560 -3.12428 D78 -0.99263 0.00075 0.04285 -0.09581 -0.05299 -1.04562 D79 1.13890 -0.00068 0.02569 -0.08964 -0.06403 1.07487 D80 -1.01455 -0.00039 0.05488 -0.09787 -0.04288 -1.05743 D81 1.06150 0.00120 0.05505 -0.09546 -0.04027 1.02123 D82 -3.09016 -0.00023 0.03789 -0.08929 -0.05131 -3.14147 D83 0.56648 0.00205 0.02681 0.02305 0.05009 0.61656 D84 2.68389 0.00106 0.01448 0.01835 0.03291 2.71680 D85 -1.49529 0.00132 0.01674 0.02227 0.03920 -1.45609 D86 2.67253 0.00031 0.01908 0.02475 0.04392 2.71645 D87 -1.49324 -0.00069 0.00675 0.02005 0.02674 -1.46650 D88 0.61077 -0.00042 0.00901 0.02397 0.03303 0.64379 D89 -1.46965 -0.00091 0.00469 0.02828 0.03316 -1.43649 D90 0.64777 -0.00191 -0.00764 0.02358 0.01598 0.66375 D91 2.75177 -0.00164 -0.00538 0.02751 0.02226 2.77404 D92 -2.29848 0.00250 0.04566 0.02702 0.07285 -2.22563 D93 -0.19614 -0.00141 0.01026 0.02439 0.03468 -0.16146 D94 1.86512 -0.00134 0.01012 0.03659 0.04692 1.91204 D95 1.86004 0.00451 0.06268 0.01290 0.07566 1.93569 D96 -2.32081 0.00060 0.02728 0.01027 0.03749 -2.28332 D97 -0.25955 0.00068 0.02714 0.02247 0.04973 -0.20982 D98 -0.26496 0.00370 0.06617 0.00963 0.07576 -0.18919 D99 1.83738 -0.00021 0.03077 0.00701 0.03760 1.87498 D100 -2.38454 -0.00014 0.03063 0.01921 0.04984 -2.33470 D101 1.88735 0.00099 -0.03288 -0.03181 -0.06423 1.82313 D102 -0.22925 -0.00015 -0.03000 -0.03054 -0.06030 -0.28955 D103 -2.32708 -0.00039 -0.03214 -0.03840 -0.07035 -2.39742 D104 -0.22015 0.00015 -0.02028 -0.02902 -0.04907 -0.26923 D105 -2.33676 -0.00099 -0.01740 -0.02774 -0.04515 -2.38190 D106 1.84860 -0.00123 -0.01954 -0.03561 -0.05520 1.79341 D107 -2.30943 0.00225 -0.00697 -0.03868 -0.04537 -2.35479 D108 1.85716 0.00111 -0.00409 -0.03741 -0.04144 1.81571 D109 -0.24067 0.00087 -0.00623 -0.04527 -0.05149 -0.29216 D110 0.00510 0.00056 0.02307 -0.02478 -0.00174 0.00336 D111 3.13144 0.00041 0.01807 -0.01341 0.00464 3.13608 D112 -3.11934 0.00106 0.02541 -0.00409 0.02173 -3.09761 D113 0.00701 0.00091 0.02041 0.00727 0.02810 0.03511 D114 -0.03606 -0.00054 -0.01393 0.00284 -0.01103 -0.04709 D115 3.12514 -0.00048 -0.00775 -0.01179 -0.01942 3.10572 D116 3.09709 -0.00020 -0.01112 0.01475 0.00389 3.10098 D117 -0.02490 -0.00014 -0.00494 0.00012 -0.00449 -0.02939 Item Value Threshold Converged? Maximum Force 0.093893 0.002500 NO RMS Force 0.019718 0.001667 NO Maximum Displacement 1.115185 0.010000 NO RMS Displacement 0.204678 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885944 0.000000 3 P 2.879453 4.680629 0.000000 4 O 1.561536 1.566572 3.259787 0.000000 5 O 1.566584 4.009684 1.568651 2.461923 0.000000 6 O 3.276567 1.545984 5.028095 2.460990 4.483766 7 O 1.542630 3.297289 3.344225 2.456134 2.494519 8 O 3.349286 1.550020 5.733363 2.489385 4.713067 9 O 3.998172 6.008761 1.546750 4.514711 2.444154 10 O 3.363745 4.182324 1.542664 2.992135 2.453314 11 O 7.606864 6.030304 8.986096 7.073783 8.736538 12 O 4.706325 4.276799 6.504008 4.755291 5.921929 13 O 1.465789 3.583928 4.033467 2.548292 2.490844 14 O 4.034028 1.466784 5.164448 2.493712 4.818347 15 O 3.488244 5.169691 1.470250 3.958923 2.554030 16 O 8.161658 9.425432 10.130465 9.236902 9.101972 17 N 5.857334 6.284114 8.609295 6.473276 7.250639 18 N 6.200570 6.448608 7.961952 6.687540 7.310519 19 N 5.502451 5.799068 7.937517 6.062556 6.864490 20 N 6.736322 7.679485 9.127304 7.647853 7.916609 21 N 7.456239 8.327205 9.044025 8.286839 8.368124 22 C 4.527432 2.626648 6.391420 3.802013 5.826171 23 C 6.001406 5.694611 7.656000 6.163169 7.142691 24 C 5.158352 3.899287 6.793837 4.756771 6.360041 25 C 6.622193 5.186676 8.352028 6.208519 7.885745 26 C 6.978692 6.103645 8.807983 6.897228 8.247811 27 C 5.929751 6.535025 8.486063 6.658802 7.254829 28 C 6.009485 6.481696 8.100601 6.650663 7.212522 29 C 7.213246 8.280421 9.320955 8.187151 8.269473 30 C 6.830204 7.685149 8.770494 7.677639 7.887551 31 C 7.094569 7.649787 8.570716 7.733394 8.028539 32 H 2.146251 4.235812 3.566292 3.332291 2.756712 33 H 3.556447 2.145863 5.888262 2.739390 4.790771 34 H 4.245819 4.795496 2.134241 3.779788 3.329341 35 H 4.267492 6.588168 2.139499 5.055867 2.727014 36 H 7.595238 5.727112 8.873117 6.874465 8.689074 37 H 5.514001 5.568006 8.342389 5.918481 6.989700 38 H 6.396689 7.014149 9.139271 7.102636 7.714634 39 H 5.089625 4.979257 7.596450 5.424453 6.540934 40 H 5.302432 2.945492 6.934230 4.321030 6.506945 41 H 4.690559 2.895981 6.928904 4.092440 6.138090 42 H 6.399221 6.149394 7.665796 6.538563 7.367947 43 H 5.348848 4.149446 6.518194 4.881857 6.341585 44 H 6.888136 5.164925 8.833212 6.361216 8.249677 45 H 7.980932 7.103787 9.661180 7.900087 9.191554 46 H 7.129949 6.294272 9.232595 7.113135 8.501452 47 H 7.640411 8.113113 8.831870 8.205658 8.467990 6 7 8 9 10 6 O 0.000000 7 O 2.918186 0.000000 8 O 2.437067 3.889305 0.000000 9 O 6.510940 4.651907 6.930402 0.000000 10 O 4.799034 4.046922 5.398104 2.427318 0.000000 11 O 4.637684 6.588464 6.449659 10.529396 8.864250 12 O 2.838608 3.494276 4.564308 7.963485 6.824631 13 O 4.130495 2.547723 3.394396 4.815836 4.554228 14 O 2.556781 4.554689 2.542297 6.409362 4.236866 15 O 5.076827 3.267887 6.326211 2.530881 2.555216 16 O 8.571675 7.203640 8.976581 10.993740 11.177241 17 N 5.901220 5.518180 5.278350 9.622366 9.166997 18 N 5.115698 4.840237 6.501343 9.274075 8.613493 19 N 4.890111 4.601537 5.288412 9.148396 8.536988 20 N 6.991536 6.000997 7.004540 10.086812 9.969869 21 N 7.115602 6.105875 8.302806 10.148561 9.976331 22 C 1.398157 3.985697 2.982847 7.887683 6.168093 23 C 4.228359 4.670906 5.923927 9.085637 8.078446 24 C 2.396039 4.176397 4.349161 8.320521 6.797735 25 C 3.793733 5.640777 5.382673 9.877450 8.331212 26 C 4.676252 5.818061 6.154934 10.283011 9.040257 27 C 5.870506 5.256835 5.799047 9.550386 9.170529 28 C 5.358960 4.830547 6.246582 9.323477 8.815537 29 C 7.407097 6.241899 7.822957 10.288187 10.267552 30 C 6.612413 5.641746 7.443842 9.867637 9.658074 31 C 6.311134 5.654388 7.786079 9.794809 9.372812 32 H 3.779622 0.945455 4.725278 4.709885 4.557484 33 H 3.310344 4.403143 0.945928 6.930350 5.496384 34 H 5.315624 4.763529 6.118265 2.794694 0.945284 35 H 6.998943 4.811017 7.406600 0.945746 3.303781 36 H 4.455882 6.716047 6.235181 10.418826 8.586690 37 H 5.277455 5.296979 4.455988 9.413370 8.744281 38 H 6.760524 6.188795 5.929098 10.039912 9.746497 39 H 4.073745 4.278871 4.445615 8.879419 8.033705 40 H 2.052713 4.898028 3.401858 8.428894 6.486425 41 H 2.047673 4.276987 2.643840 8.364871 6.772697 42 H 4.630330 4.979231 6.610935 9.095580 8.097512 43 H 2.648067 4.306837 4.932511 8.059746 6.470457 44 H 3.975404 6.097952 5.112810 10.344581 8.711472 45 H 5.643110 6.754959 7.215637 11.139011 9.903385 46 H 5.003659 6.077687 6.071912 10.670521 9.493614 47 H 6.700001 6.138029 8.411963 10.068829 9.610050 11 12 13 14 15 11 O 0.000000 12 O 3.471160 0.000000 13 O 8.365524 5.313072 0.000000 14 O 6.455426 5.384902 4.799588 0.000000 15 O 8.424584 6.023812 4.767162 5.736718 0.000000 16 O 9.056266 6.430628 7.747784 10.864208 9.698395 17 N 7.600352 4.968883 5.083314 7.644392 8.734875 18 N 4.636434 2.344458 6.532565 7.666220 7.294822 19 N 5.765191 3.033351 5.298502 7.164383 7.705067 20 N 8.021252 5.260036 6.157237 9.112009 8.946728 21 N 6.728544 4.494772 7.595882 9.635645 8.284844 22 C 3.502190 2.428585 5.178869 3.380171 6.316337 23 C 3.263547 1.430091 6.550137 6.749689 6.995373 24 C 2.473971 1.430836 5.899904 4.697628 6.389711 25 C 1.421866 2.392783 7.218804 5.861645 7.912621 26 C 2.421409 2.333906 7.437186 7.009588 8.255728 27 C 7.090337 4.347371 5.393900 7.940681 8.388227 28 C 5.574875 2.933180 6.031691 7.817474 7.623166 29 C 7.972633 5.291302 6.846011 9.708300 8.929541 30 C 6.753690 4.194278 6.754755 9.057850 8.219924 31 C 5.540591 3.568898 7.449613 8.863373 7.738806 32 H 7.038187 3.783624 2.871815 5.498116 3.293859 33 H 7.377642 5.461674 3.349801 2.850478 6.671548 34 H 9.093005 7.315298 5.484435 4.646552 2.783369 35 H 10.929466 8.182119 4.928787 7.133616 2.807483 36 H 0.972627 3.923149 8.411774 5.944136 8.395651 37 H 7.164556 4.701292 4.780018 6.867566 8.551741 38 H 8.583976 5.930045 5.447155 8.366244 9.338692 39 H 5.156781 2.518189 4.972057 6.297839 7.442038 40 H 3.380035 3.365384 6.007933 3.208414 6.896985 41 H 3.973838 2.687392 5.030354 3.796627 6.974047 42 H 3.221465 2.083800 7.129256 7.091917 6.828569 43 H 2.474707 2.062342 6.311483 4.750791 5.965140 44 H 2.064830 3.074438 7.337290 5.771479 8.553868 45 H 2.463321 3.281629 8.484819 7.933109 9.001241 46 H 3.265291 2.782338 7.374911 7.283459 8.799353 47 H 5.459184 3.983039 8.152764 9.232073 7.861022 16 17 18 19 20 16 O 0.000000 17 N 4.554551 0.000000 18 N 4.573414 4.777405 0.000000 19 N 4.038002 2.308070 2.479415 0.000000 20 N 2.270382 2.284590 4.060895 2.356038 0.000000 21 N 3.037230 5.409034 2.248318 3.548034 3.726380 22 C 8.431586 5.713956 4.688071 4.539736 6.821727 23 C 5.975324 5.379067 1.438113 3.146092 5.186674 24 C 7.779659 5.873671 3.565314 4.162416 6.489665 25 C 7.959383 6.190434 3.715278 4.435915 6.735329 26 C 6.695840 5.634608 2.530155 3.620570 5.728666 27 C 3.462851 1.341745 3.652982 1.369973 1.301529 28 C 3.574461 3.542131 1.365981 1.367181 2.710690 29 C 1.224936 3.573734 3.582547 2.813784 1.379552 30 C 2.357175 4.061606 2.216381 2.407565 2.393064 31 C 4.253159 5.705149 1.384402 3.527789 4.462912 32 H 6.639973 5.523393 4.673994 4.552941 5.670147 33 H 9.463225 5.591684 7.315575 5.926954 7.436837 34 H 11.885905 9.997504 9.129892 9.243014 10.747329 35 H 10.650863 9.586495 9.276700 9.146140 9.884984 36 H 9.833958 8.049161 5.419200 6.357487 8.671863 37 H 5.454651 0.989170 4.952605 2.522371 3.194420 38 H 4.617428 0.989612 5.624611 3.201712 2.458699 39 H 5.027652 2.528260 2.764378 0.990753 3.249712 40 H 9.463458 6.642419 5.590903 5.540049 7.840302 41 H 8.008687 4.876853 4.665697 3.994726 6.217056 42 H 6.571472 6.415281 2.055517 4.157735 6.059245 43 H 8.428827 6.849239 4.058061 5.052052 7.318329 44 H 8.298739 6.009524 4.401610 4.584985 6.857850 45 H 7.083213 6.520708 3.024913 4.472804 6.388040 46 H 6.212108 4.870462 2.671251 3.058833 5.070426 47 H 5.150344 6.738782 2.149111 4.515410 5.524200 21 22 23 24 25 21 N 0.000000 22 C 6.858988 0.000000 23 C 3.628868 3.618393 0.000000 24 C 5.790251 1.522464 2.288805 0.000000 25 C 5.914182 2.572330 2.410650 1.558760 0.000000 26 C 4.578277 3.642556 1.539894 2.432083 1.537100 27 C 4.072362 5.643218 4.494870 5.458592 5.737666 28 C 2.247325 5.008036 2.525817 4.225903 4.430458 29 C 2.575516 7.226970 4.924266 6.618786 6.820379 30 C 1.371290 6.359989 3.624585 5.531508 5.707708 31 C 1.312471 5.974741 2.522749 4.754259 4.850571 32 H 5.617409 4.726833 4.753951 4.697576 6.088377 33 H 9.018106 3.920506 6.818132 5.294508 6.310158 34 H 10.516868 6.630851 8.516447 7.189121 8.697787 35 H 9.946630 8.347279 9.230011 8.686220 10.229091 36 H 7.570228 3.345015 4.007912 2.669624 1.950148 37 H 5.950526 5.047549 5.290849 5.408030 5.743456 38 H 5.985409 6.643792 6.321494 6.853157 7.174634 39 H 4.304324 3.632924 2.952266 3.435452 3.766612 40 H 7.807699 1.097742 4.392971 2.146179 2.801751 41 H 6.767994 1.096788 3.799885 2.152712 2.798994 42 H 3.888461 4.130040 1.098527 2.658973 2.826287 43 H 6.190862 2.152009 2.726114 1.098860 2.178068 44 H 6.564668 2.600723 3.263810 2.212139 1.099238 45 H 4.767767 4.590405 2.203701 3.296550 2.188285 46 H 4.533908 3.939423 2.176718 3.048938 2.184629 47 H 2.114056 6.352903 2.819813 4.995143 5.033538 26 27 28 29 30 26 C 0.000000 27 C 4.922666 0.000000 28 C 3.307741 2.330081 0.000000 29 C 5.624146 2.356457 2.439046 0.000000 30 C 4.452000 2.720600 1.382487 1.450296 0.000000 31 C 3.567456 4.440910 2.179044 3.566813 2.135093 32 H 6.045473 5.113055 4.614701 5.776999 5.219346 33 H 7.059710 6.266574 6.958747 8.346444 8.094894 34 H 9.465788 9.949188 9.443674 10.979979 10.291671 35 H 10.502556 9.463229 9.267235 10.033083 9.685153 36 H 3.260741 7.662069 6.298622 8.716254 7.534445 37 H 5.417023 2.052880 3.878596 4.400758 4.661306 38 H 6.591870 2.003840 4.327531 3.836417 4.615956 39 H 3.253579 2.076078 2.059178 3.803540 3.301563 40 H 4.162809 6.639740 5.997162 8.254953 7.360703 41 H 3.648272 4.969946 4.714799 6.785865 6.080513 42 H 2.169486 5.476884 3.356408 5.623552 4.229213 43 H 3.068526 6.363353 4.925381 7.317907 6.134511 44 H 2.180302 5.765391 4.857377 7.129976 6.173761 45 H 1.092603 5.722522 3.949143 6.116154 4.884760 46 H 1.094318 4.233620 2.997387 5.120150 4.143910 47 H 3.821642 5.493243 3.199035 4.576078 3.171645 31 32 33 34 35 31 C 0.000000 32 H 5.297322 0.000000 33 H 8.581494 5.204522 0.000000 34 H 9.843279 5.249431 6.254860 0.000000 35 H 9.697764 4.686472 7.411242 3.693528 0.000000 36 H 6.384293 7.269243 7.137288 8.766339 10.894912 37 H 6.048092 5.471124 4.766664 9.567459 9.471846 38 H 6.439233 6.133324 6.116019 10.609508 9.947440 39 H 4.026906 4.433766 5.137889 8.727540 8.976976 40 H 6.852406 5.688982 4.266200 6.846695 8.975909 41 H 6.029463 4.972876 3.543414 7.334667 8.774205 42 H 2.613861 5.014331 7.520305 8.430375 9.243896 43 H 5.049701 4.816456 5.860868 6.732838 8.463381 44 H 5.622117 6.621382 5.990964 9.123290 10.729378 45 H 3.711147 6.926898 8.126714 10.270437 11.346690 46 H 3.779902 6.289762 6.919307 10.000801 10.858857 47 H 1.066602 5.790801 9.245085 9.989691 9.989340 36 37 38 39 40 36 H 0.000000 37 H 7.517248 0.000000 38 H 9.031136 1.709433 0.000000 39 H 5.648374 2.338816 3.511375 0.000000 40 H 2.931931 5.910168 7.560710 4.611272 0.000000 41 H 3.925502 4.131241 5.788788 3.017670 1.780473 42 H 3.968957 6.349586 7.342451 4.014346 4.783240 43 H 2.535606 6.418579 7.819523 4.408441 2.480454 44 H 2.294342 5.446535 6.967191 3.809396 2.653756 45 H 3.419181 6.371539 7.447712 4.239335 4.977072 46 H 4.018293 4.670864 5.797669 2.726896 4.518467 47 H 6.315999 7.031915 7.493627 4.908857 7.139887 41 42 43 44 45 41 H 0.000000 42 H 4.545891 0.000000 43 H 3.059058 2.645746 0.000000 44 H 2.494727 3.853673 2.994213 0.000000 45 H 4.668710 2.419279 3.699934 2.827648 0.000000 46 H 3.628008 3.055413 3.898666 2.335370 1.771120 47 H 6.558798 2.481701 5.083890 5.924183 3.731983 46 47 46 H 0.000000 47 H 4.265277 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.402195 -1.100096 0.634079 2 15 0 2.299692 1.687920 1.372415 3 15 0 4.470826 -1.450171 -1.338092 4 8 0 2.948070 0.333509 0.925955 5 8 0 3.594248 -1.814271 -0.089210 6 8 0 1.146721 1.914661 0.367770 7 8 0 1.302456 -0.888917 -0.426903 8 8 0 1.573670 1.394239 2.710027 9 8 0 5.537347 -2.570109 -1.364735 10 8 0 5.264260 -0.205382 -0.890011 11 8 0 -2.141280 4.634035 -1.449416 12 8 0 -1.387394 1.316078 -0.762565 13 8 0 2.000805 -1.854751 1.824844 14 8 0 3.313269 2.745932 1.441171 15 8 0 3.713653 -1.314908 -2.591100 16 8 0 -5.305148 -3.719306 0.043094 17 7 0 -2.891638 -1.389753 3.124018 18 7 0 -3.328031 0.152650 -1.376444 19 7 0 -3.055801 -0.504839 0.998655 20 7 0 -4.113710 -2.531632 1.567738 21 7 0 -4.545732 -1.624217 -2.020557 22 6 0 0.054775 2.770165 0.542733 23 6 0 -2.630778 1.407436 -1.463144 24 6 0 -0.897400 2.654764 -0.639612 25 6 0 -2.153283 3.568624 -0.507896 26 6 0 -3.323103 2.619037 -0.812002 27 6 0 -3.381268 -1.502026 1.879856 28 6 0 -3.519439 -0.639799 -0.280410 29 6 0 -4.613948 -2.740990 0.299237 30 6 0 -4.270591 -1.729006 -0.681247 31 6 0 -3.980340 -0.504182 -2.405830 32 1 0 0.945926 -1.661430 -0.839209 33 1 0 2.112803 1.086658 3.423825 34 1 0 5.800031 0.205950 -1.551312 35 1 0 5.222091 -3.442082 -1.551047 36 1 0 -1.389733 5.211243 -1.230304 37 1 0 -2.336315 -0.623991 3.413298 38 1 0 -3.083233 -2.121532 3.762079 39 1 0 -2.466172 0.251208 1.248298 40 1 0 0.399210 3.809456 0.621964 41 1 0 -0.475872 2.508968 1.466385 42 1 0 -2.454325 1.614486 -2.527454 43 1 0 -0.362906 2.916886 -1.563248 44 1 0 -2.246469 3.981254 0.506686 45 1 0 -4.057811 3.086663 -1.471783 46 1 0 -3.834014 2.315755 0.106977 47 1 0 -4.012666 -0.110364 -3.396538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1598621 0.0754320 0.0650675 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4148.9783393942 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.60317919 A.U. after 15 cycles Convg = 0.4811D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.048558609 RMS 0.010187708 Step number 4 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 5.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00301 0.00952 0.01187 0.01347 Eigenvalues --- 0.01815 0.02265 0.02282 0.02347 0.02367 Eigenvalues --- 0.02396 0.02413 0.02524 0.02566 0.02616 Eigenvalues --- 0.02891 0.02939 0.03001 0.03284 0.03288 Eigenvalues --- 0.03531 0.04280 0.04658 0.04821 0.05205 Eigenvalues --- 0.05251 0.05267 0.05293 0.05312 0.05321 Eigenvalues --- 0.05333 0.05374 0.05442 0.05451 0.05467 Eigenvalues --- 0.05525 0.05916 0.06023 0.06125 0.06725 Eigenvalues --- 0.07683 0.08178 0.08762 0.11648 0.12299 Eigenvalues --- 0.13915 0.14126 0.14226 0.14287 0.14655 Eigenvalues --- 0.14842 0.15008 0.15127 0.15332 0.15480 Eigenvalues --- 0.15635 0.15966 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16559 Eigenvalues --- 0.16749 0.18856 0.20501 0.21814 0.21828 Eigenvalues --- 0.21848 0.21889 0.22045 0.22089 0.22114 Eigenvalues --- 0.23484 0.23623 0.24759 0.24977 0.24994 Eigenvalues --- 0.24996 0.24998 0.25000 0.25004 0.25077 Eigenvalues --- 0.25317 0.25909 0.27296 0.27836 0.27971 Eigenvalues --- 0.33888 0.34049 0.34254 0.34271 0.34279 Eigenvalues --- 0.34372 0.34471 0.37861 0.38290 0.39918 Eigenvalues --- 0.40087 0.41564 0.44016 0.45351 0.49706 Eigenvalues --- 0.51065 0.51607 0.53965 0.54659 0.56066 Eigenvalues --- 0.57104 0.60200 0.60319 0.60702 0.60938 Eigenvalues --- 0.61658 0.64974 0.69002 0.73676 0.76794 Eigenvalues --- 0.76821 0.77010 0.80160 0.91931 0.92990 Eigenvalues --- 0.93708 0.94915 0.95650 0.96725 0.97645 Eigenvalues --- 0.98335 0.99913 1.00036 1.00199 1.02874 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.790 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.04762 -1.04762 Cosine: 0.790 > 0.500 Length: 1.264 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.33361562 RMS(Int)= 0.01334005 Iteration 2 RMS(Cart)= 0.04810960 RMS(Int)= 0.00088232 Iteration 3 RMS(Cart)= 0.00098593 RMS(Int)= 0.00081766 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00081766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95087 0.04207 0.06060 0.00384 0.06444 3.01532 R2 2.96041 0.04575 0.06222 0.00393 0.06615 3.02657 R3 2.91515 0.04260 0.05578 0.00881 0.06458 2.97973 R4 2.76994 0.00942 0.00494 -0.00076 0.00418 2.77412 R5 2.96039 0.04785 0.06530 0.00424 0.06954 3.02993 R6 2.92149 0.03611 0.05150 0.00653 0.05803 2.97951 R7 2.92911 0.04817 0.06229 0.01234 0.07463 3.00374 R8 2.77182 0.00932 0.00489 -0.00177 0.00312 2.77494 R9 2.96432 0.04701 0.06615 0.00608 0.07223 3.03655 R10 2.92293 0.04856 0.06051 0.00945 0.06996 2.99289 R11 2.91521 0.04342 0.05786 0.00780 0.06566 2.98087 R12 2.77837 0.01008 0.00761 -0.00231 0.00530 2.78367 R13 2.64213 0.01943 0.04048 0.00397 0.04445 2.68658 R14 1.78665 0.02594 0.03428 0.00158 0.03586 1.82251 R15 1.78754 0.02552 0.03443 0.00117 0.03560 1.82315 R16 1.78720 0.02536 0.03440 0.00104 0.03544 1.82264 R17 1.78633 0.02527 0.03427 0.00107 0.03533 1.82166 R18 2.68694 0.00027 -0.00763 0.00340 -0.00423 2.68271 R19 1.83800 -0.00215 -0.00510 0.00091 -0.00419 1.83381 R20 2.70248 -0.00111 -0.00190 -0.00175 -0.00292 2.69956 R21 2.70389 -0.00071 -0.00164 0.00172 0.00019 2.70408 R22 2.31479 0.00099 -0.00422 -0.00312 -0.00733 2.30746 R23 2.53553 0.02209 0.03400 -0.00119 0.03281 2.56834 R24 1.86926 0.01711 0.02650 -0.00137 0.02512 1.89439 R25 1.87010 0.01741 0.02793 -0.00157 0.02636 1.89645 R26 2.71764 0.00011 0.00247 -0.00099 0.00148 2.71912 R27 2.58133 0.00513 0.01258 -0.00196 0.01069 2.59202 R28 2.61614 0.00906 0.02121 0.00102 0.02216 2.63830 R29 2.58887 0.01689 0.03115 -0.00022 0.03117 2.62004 R30 2.58360 0.00792 0.01393 -0.00282 0.01132 2.59491 R31 1.87225 0.01872 0.02825 -0.00044 0.02780 1.90006 R32 2.45953 0.00200 -0.00310 -0.00169 -0.00476 2.45477 R33 2.60698 0.02100 0.03891 0.00417 0.04288 2.64986 R34 2.59136 0.01008 0.02074 0.00152 0.02225 2.61361 R35 2.48021 -0.00696 -0.02318 0.00538 -0.01788 2.46233 R36 2.87704 -0.00357 -0.01797 0.00369 -0.01427 2.86277 R37 2.07443 0.00031 0.00184 -0.00247 -0.00063 2.07380 R38 2.07263 0.00067 0.00018 0.00008 0.00026 2.07289 R39 2.90998 0.00025 -0.00368 -0.00096 -0.00452 2.90546 R40 2.07592 -0.00002 0.00073 -0.00018 0.00055 2.07646 R41 2.94563 0.00142 0.00869 0.00515 0.01335 2.95898 R42 2.07654 0.00054 0.00087 0.00042 0.00130 2.07784 R43 2.90470 -0.00152 -0.00135 -0.00328 -0.00503 2.89967 R44 2.07726 0.00088 0.00222 -0.00042 0.00180 2.07906 R45 2.06472 -0.00004 -0.00039 0.00007 -0.00032 2.06440 R46 2.06796 -0.00006 0.00055 -0.00070 -0.00015 2.06781 R47 2.61252 -0.00188 -0.01467 0.00175 -0.01287 2.59965 R48 2.74066 0.01627 0.03403 -0.00179 0.03200 2.77266 R49 2.01559 0.01136 0.02556 -0.00190 0.02366 2.03924 A1 1.81196 -0.00508 -0.03082 0.00163 -0.03150 1.78045 A2 1.82563 -0.00957 -0.05144 0.00322 -0.04992 1.77571 A3 2.00044 0.00229 0.03039 -0.01408 0.01714 2.01758 A4 1.86223 -0.00015 -0.02632 0.01679 -0.01246 1.84977 A5 1.92702 0.00290 0.02205 -0.00375 0.01821 1.94523 A6 2.01971 0.00781 0.04600 -0.00136 0.04488 2.06459 A7 1.82376 -0.00692 -0.03504 0.00168 -0.03619 1.78756 A8 1.85042 -0.00243 -0.02726 0.00361 -0.02684 1.82357 A9 1.92942 0.00290 0.02624 -0.00959 0.01703 1.94645 A10 1.81240 -0.00763 -0.05756 0.01726 -0.04265 1.76975 A11 2.02642 0.00562 0.04276 -0.00536 0.03810 2.06452 A12 2.00412 0.00636 0.03994 -0.00532 0.03518 2.03930 A13 1.80387 -0.00289 -0.03177 0.00593 -0.02796 1.77591 A14 1.81672 -0.00931 -0.04460 -0.00078 -0.04709 1.76964 A15 1.99553 -0.00095 0.01859 -0.01457 0.00480 2.00033 A16 1.80762 -0.00216 -0.03249 0.01533 -0.01976 1.78786 A17 1.99000 0.00710 0.03434 0.00386 0.03807 2.02807 A18 2.02437 0.00615 0.04255 -0.00658 0.03592 2.06029 A19 2.34945 0.00880 0.03208 -0.00904 0.02303 2.37249 A20 2.32812 0.00976 0.03066 -0.00653 0.02413 2.35225 A21 2.20293 -0.00446 -0.02789 -0.02191 -0.04979 2.15314 A22 2.04532 -0.00099 -0.03016 -0.00792 -0.03808 2.00723 A23 2.03291 -0.00173 -0.03470 -0.00863 -0.04333 1.98957 A24 2.02765 -0.00126 -0.03503 -0.00696 -0.04200 1.98565 A25 2.02576 -0.00258 -0.03677 -0.00927 -0.04604 1.97972 A26 1.87761 0.00319 0.01981 0.00006 0.01987 1.89748 A27 1.85466 -0.00252 -0.00740 0.00728 -0.00154 1.85312 A28 2.14221 0.00295 0.01966 -0.00375 0.01562 2.15783 A29 2.05482 -0.00237 -0.01840 0.00247 -0.01622 2.03859 A30 2.08585 -0.00060 -0.00147 0.00057 -0.00119 2.08467 A31 2.24272 0.00047 0.00948 -0.00540 0.00390 2.24662 A32 2.21129 -0.00064 -0.00382 0.00534 0.00132 2.21261 A33 1.82900 0.00018 -0.00559 0.00027 -0.00592 1.82309 A34 2.03683 -0.00416 -0.02459 0.00202 -0.02379 2.01305 A35 2.13503 0.00317 0.01664 0.00301 0.01730 2.15233 A36 2.10934 0.00090 0.00640 -0.00849 -0.00421 2.10513 A37 2.14673 -0.00114 -0.00314 0.00161 -0.00149 2.14524 A38 1.83950 0.00091 0.00071 -0.00046 -0.00031 1.83919 A39 1.92291 -0.00216 -0.01557 0.00110 -0.01442 1.90848 A40 1.92121 0.00053 0.00610 -0.00770 -0.00156 1.91965 A41 1.91508 0.00057 -0.00869 0.00288 -0.00568 1.90941 A42 1.90080 0.00022 0.00632 -0.00186 0.00435 1.90515 A43 1.91067 0.00140 0.01255 0.00484 0.01724 1.92791 A44 1.89282 -0.00052 -0.00018 0.00076 0.00038 1.89320 A45 1.91375 -0.00283 -0.00437 -0.01599 -0.02002 1.89372 A46 1.80700 0.00144 -0.00370 -0.00092 -0.00577 1.80123 A47 1.92518 0.00079 0.01062 0.00163 0.01257 1.93775 A48 2.02978 0.00135 0.00525 0.00198 0.00786 2.03764 A49 1.87626 -0.00068 -0.01447 0.01144 -0.00328 1.87298 A50 1.91091 -0.00001 0.00814 0.00118 0.00924 1.92015 A51 1.93032 -0.00210 -0.00470 -0.01110 -0.01510 1.91522 A52 1.85445 0.00211 0.00291 0.00951 0.01073 1.86518 A53 1.89391 0.00012 0.00551 -0.00112 0.00477 1.89868 A54 1.97559 -0.00057 0.00258 -0.00811 -0.00456 1.97104 A55 1.90760 0.00158 0.00487 0.00983 0.01436 1.92197 A56 1.89977 -0.00113 -0.01122 0.00115 -0.01006 1.88971 A57 1.95686 0.00181 0.00300 0.00353 0.00636 1.96322 A58 1.91593 -0.00128 -0.02447 0.00454 -0.01901 1.89692 A59 1.90776 0.00088 0.01783 0.00276 0.02022 1.92798 A60 1.80727 -0.00166 -0.00644 -0.00406 -0.01310 1.79416 A61 1.94590 -0.00057 -0.00537 -0.00106 -0.00548 1.94042 A62 1.92836 0.00069 0.01396 -0.00612 0.00861 1.93697 A63 1.80037 0.00007 -0.00543 -0.00339 -0.01144 1.78893 A64 1.96463 0.00096 0.00492 0.00523 0.01119 1.97582 A65 1.92511 -0.00101 -0.00706 -0.00363 -0.01029 1.91482 A66 1.94639 -0.00075 -0.01114 0.00164 -0.00882 1.93757 A67 1.93948 0.00040 0.01314 -0.00593 0.00804 1.94752 A68 1.88786 0.00030 0.00532 0.00541 0.01035 1.89821 A69 2.03626 -0.00367 -0.01831 -0.00077 -0.01933 2.01694 A70 2.08739 0.00070 -0.00206 0.00389 0.00158 2.08897 A71 2.15947 0.00297 0.02035 -0.00301 0.01780 2.17727 A72 2.27297 -0.00346 -0.01627 -0.00286 -0.01934 2.25363 A73 1.87607 -0.00135 -0.00004 0.00205 0.00158 1.87765 A74 2.13327 0.00480 0.01572 0.00098 0.01698 2.15025 A75 2.11541 0.00277 0.00671 -0.00136 0.00517 2.12059 A76 2.15258 0.00208 0.01344 0.00224 0.01550 2.16808 A77 2.01517 -0.00485 -0.02014 -0.00056 -0.02129 1.99388 A78 1.90921 0.00067 0.00261 -0.00100 0.00143 1.91064 A79 2.29978 -0.00303 -0.01417 0.00280 -0.01122 2.28856 A80 2.07415 0.00236 0.01163 -0.00180 0.00983 2.08398 A81 1.97099 -0.00041 0.00246 -0.00070 0.00087 1.97186 A82 2.12910 -0.00214 -0.02413 0.00063 -0.02372 2.10539 A83 2.18303 0.00254 0.02171 -0.00058 0.02083 2.20386 D1 2.91074 -0.00151 -0.02536 0.02763 0.00428 2.91502 D2 0.96112 0.00411 0.03952 0.00739 0.04493 1.00605 D3 -1.26911 -0.00010 -0.00165 0.01629 0.01460 -1.25452 D4 -0.92674 0.00325 0.01020 -0.02997 -0.02086 -0.94761 D5 0.99609 -0.00950 -0.07335 -0.01948 -0.09186 0.90423 D6 -3.07896 0.00203 -0.01973 -0.01211 -0.03171 -3.11067 D7 2.97104 -0.00322 -0.03083 0.01433 -0.01463 2.95640 D8 1.05778 0.00643 0.03984 0.00474 0.04336 1.10114 D9 -1.09375 -0.00250 0.00075 -0.00245 -0.00234 -1.09608 D10 -0.90945 0.00380 0.01277 -0.02804 -0.01675 -0.92620 D11 0.99906 -0.00829 -0.07983 -0.00692 -0.08532 0.91374 D12 -3.10175 -0.00028 -0.03247 -0.01697 -0.04940 3.13204 D13 2.81593 -0.00354 -0.04241 0.00347 -0.03658 2.77935 D14 0.87977 0.00446 0.02809 -0.00750 0.01817 0.89795 D15 -1.33742 -0.00155 -0.00837 -0.01074 -0.01906 -1.35648 D16 1.05411 0.00635 0.04290 0.00591 0.04692 1.10103 D17 2.97068 -0.00517 -0.03441 0.01589 -0.01644 2.95425 D18 -1.08143 0.00042 0.00418 0.01882 0.02282 -1.05861 D19 3.04968 -0.00396 -0.03291 0.00647 -0.02482 3.02486 D20 1.16559 0.00244 0.03238 -0.01191 0.01891 1.18450 D21 -1.06045 0.00229 -0.00113 0.00680 0.00560 -1.05485 D22 1.16421 0.00558 0.04823 0.01316 0.06010 1.22430 D23 3.05514 -0.00616 -0.02514 0.01937 -0.00479 3.05035 D24 -1.01244 0.00456 0.02646 0.02483 0.05159 -0.96085 D25 -3.05147 0.00037 -0.01154 0.02724 0.01757 -3.03389 D26 1.35041 0.00735 0.05344 0.01583 0.06796 1.41837 D27 -0.84339 -0.00410 0.00705 0.00325 0.00973 -0.83366 D28 -3.08839 -0.00083 -0.01981 -0.01268 -0.03257 -3.12095 D29 1.09826 -0.00006 -0.02171 -0.00617 -0.02790 1.07035 D30 -0.98352 -0.00010 -0.01989 -0.00415 -0.02392 -1.00744 D31 -1.13934 -0.00128 -0.03061 -0.01413 -0.04601 -1.18535 D32 -3.13793 0.00049 -0.00918 -0.01397 -0.02216 3.12309 D33 1.02757 -0.00011 -0.02269 -0.01103 -0.03345 0.99412 D34 -2.92527 -0.00121 -0.02381 0.02403 0.00048 -2.92479 D35 -0.74820 -0.00026 -0.02215 0.01719 -0.00416 -0.75236 D36 1.29487 0.00087 -0.00987 0.01881 0.00927 1.30414 D37 2.72248 -0.00030 -0.00313 -0.07268 -0.07612 2.64636 D38 0.57194 0.00030 -0.00536 -0.06226 -0.06838 0.50356 D39 -1.46842 0.00045 0.00346 -0.06802 -0.06469 -1.53311 D40 0.01993 -0.00094 -0.01831 -0.02561 -0.04388 -0.02394 D41 -3.13294 -0.00075 -0.02097 -0.01525 -0.03625 3.11400 D42 -3.09489 -0.00014 -0.00572 0.00517 -0.00052 -3.09541 D43 0.03543 0.00004 -0.00838 0.01553 0.00710 0.04253 D44 0.79219 -0.00066 -0.05581 -0.10068 -0.15690 0.63529 D45 -1.24943 -0.00132 -0.05127 -0.08900 -0.13986 -1.38929 D46 2.88537 -0.00171 -0.05420 -0.10104 -0.15499 2.73038 D47 -2.37267 -0.00071 -0.09817 -0.08696 -0.18571 -2.55838 D48 1.86890 -0.00137 -0.09363 -0.07529 -0.16867 1.70022 D49 -0.27949 -0.00176 -0.09656 -0.08732 -0.18380 -0.46329 D50 -0.06570 -0.00121 -0.04572 -0.03890 -0.08418 -0.14988 D51 3.12091 -0.00118 -0.02469 -0.04341 -0.06813 3.05278 D52 3.09519 -0.00116 -0.01062 -0.05035 -0.06041 3.03478 D53 -0.00139 -0.00113 0.01041 -0.05486 -0.04435 -0.04574 D54 -3.12389 0.00160 0.01777 0.07438 0.09196 -3.03193 D55 0.00599 0.00043 0.02153 0.01688 0.03871 0.04470 D56 -0.00113 0.00156 -0.01672 0.08540 0.06884 0.06771 D57 3.12875 0.00040 -0.01296 0.02790 0.01559 -3.13885 D58 3.10691 -0.00018 0.00315 -0.01786 -0.01500 3.09191 D59 -0.02289 -0.00035 0.00606 -0.02874 -0.02293 -0.04581 D60 0.03254 0.00138 0.04624 0.04097 0.08768 0.12022 D61 -3.09726 0.00121 0.04915 0.03009 0.07975 -3.01750 D62 -3.10041 0.00001 -0.00062 0.01596 0.01501 -3.08540 D63 -0.00958 -0.00021 -0.02454 0.02104 -0.00382 -0.01340 D64 -0.02499 -0.00142 -0.04293 -0.04149 -0.08375 -0.10874 D65 3.06585 -0.00164 -0.06685 -0.03640 -0.10258 2.96327 D66 -3.10135 0.00018 0.01677 -0.00504 0.01183 -3.08952 D67 0.02812 0.00033 0.01372 0.00611 0.01993 0.04806 D68 -3.13606 -0.00062 -0.00223 -0.03267 -0.03471 3.11241 D69 -0.00080 0.00003 -0.01432 0.02282 0.00845 0.00765 D70 -0.00395 0.00054 -0.00851 0.04025 0.03200 0.02805 D71 -3.13512 0.00058 -0.01504 0.04013 0.02545 -3.10967 D72 0.00315 -0.00132 0.01574 -0.07830 -0.06271 -0.05957 D73 -3.12631 -0.00008 0.01235 -0.01872 -0.00551 -3.13181 D74 1.05009 -0.00004 -0.04790 0.00933 -0.03812 1.01197 D75 3.12875 0.00081 -0.04574 0.00828 -0.03793 3.09082 D76 -1.03395 0.00011 -0.05486 0.01134 -0.04362 -1.07757 D77 -3.12428 -0.00059 -0.04594 -0.00065 -0.04617 3.11274 D78 -1.04562 0.00026 -0.04378 -0.00170 -0.04598 -1.09160 D79 1.07487 -0.00044 -0.05291 0.00137 -0.05167 1.02320 D80 -1.05743 -0.00028 -0.03543 0.00199 -0.03284 -1.09027 D81 1.02123 0.00057 -0.03327 0.00094 -0.03266 0.98857 D82 -3.14147 -0.00013 -0.04240 0.00400 -0.03834 3.10338 D83 0.61656 0.00125 0.04138 0.03682 0.07836 0.69493 D84 2.71680 0.00088 0.02719 0.03938 0.06638 2.78319 D85 -1.45609 0.00122 0.03238 0.04730 0.07994 -1.37615 D86 2.71645 -0.00050 0.03629 0.01727 0.05365 2.77010 D87 -1.46650 -0.00086 0.02210 0.01983 0.04167 -1.42483 D88 0.64379 -0.00053 0.02729 0.02775 0.05523 0.69902 D89 -1.43649 -0.00042 0.02739 0.03488 0.06263 -1.37387 D90 0.66375 -0.00079 0.01320 0.03745 0.05064 0.71439 D91 2.77404 -0.00045 0.01839 0.04536 0.06420 2.83824 D92 -2.22563 0.00115 0.06019 0.07721 0.13788 -2.08775 D93 -0.16146 -0.00046 0.02866 0.08193 0.11080 -0.05066 D94 1.91204 -0.00090 0.03877 0.07182 0.11076 2.02280 D95 1.93569 0.00267 0.06251 0.08946 0.15215 2.08785 D96 -2.28332 0.00106 0.03097 0.09418 0.12507 -2.15825 D97 -0.20982 0.00062 0.04109 0.08407 0.12503 -0.08479 D98 -0.18919 0.00184 0.06260 0.08150 0.14405 -0.04515 D99 1.87498 0.00023 0.03106 0.08622 0.11696 1.99194 D100 -2.33470 -0.00021 0.04117 0.07611 0.11692 -2.21778 D101 1.82313 0.00061 -0.05306 -0.06542 -0.11797 1.70515 D102 -0.28955 -0.00019 -0.04982 -0.07045 -0.12004 -0.40959 D103 -2.39742 -0.00034 -0.05812 -0.07439 -0.13271 -2.53013 D104 -0.26923 0.00004 -0.04055 -0.06949 -0.10944 -0.37866 D105 -2.38190 -0.00077 -0.03730 -0.07452 -0.11150 -2.49340 D106 1.79341 -0.00092 -0.04560 -0.07846 -0.12417 1.66924 D107 -2.35479 0.00132 -0.03748 -0.06296 -0.09975 -2.45454 D108 1.81571 0.00051 -0.03424 -0.06799 -0.10181 1.71390 D109 -0.29216 0.00036 -0.04254 -0.07193 -0.11448 -0.40664 D110 0.00336 0.00039 -0.00143 0.01102 0.00962 0.01298 D111 3.13608 0.00032 0.00383 0.01115 0.01515 -3.13196 D112 -3.09761 0.00067 0.01795 0.00708 0.02561 -3.07200 D113 0.03511 0.00060 0.02322 0.00721 0.03114 0.06625 D114 -0.04709 0.00016 -0.00912 0.02830 0.01926 -0.02783 D115 3.10572 0.00021 -0.01604 0.02817 0.01223 3.11796 D116 3.10098 -0.00051 0.00322 -0.02849 -0.02519 3.07579 D117 -0.02939 -0.00045 -0.00371 -0.02862 -0.03222 -0.06161 Item Value Threshold Converged? Maximum Force 0.048559 0.002500 NO RMS Force 0.010188 0.001667 NO Maximum Displacement 2.240440 0.010000 NO RMS Displacement 0.362867 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.965371 0.000000 3 P 2.961808 4.770822 0.000000 4 O 1.595636 1.603369 3.325018 0.000000 5 O 1.601589 4.073667 1.606875 2.484933 0.000000 6 O 3.330284 1.576690 5.090001 2.478740 4.528685 7 O 1.576806 3.346667 3.390283 2.460954 2.538153 8 O 3.379335 1.589510 5.831610 2.524299 4.768601 9 O 4.067790 6.081924 1.583771 4.561626 2.475289 10 O 3.411758 4.197093 1.577407 3.002262 2.464068 11 O 7.708134 6.127289 9.141292 7.172614 8.858796 12 O 4.724334 4.272000 6.524596 4.733404 5.947767 13 O 1.467999 3.676369 4.120440 2.593304 2.537704 14 O 4.116365 1.468435 5.259161 2.540608 4.877893 15 O 3.577038 5.293777 1.473055 4.045444 2.592953 16 O 7.780785 9.244904 9.757040 8.931275 8.720038 17 N 4.521102 5.560823 7.309328 5.382398 5.877468 18 N 6.108736 6.389872 7.907883 6.589669 7.248849 19 N 4.742468 5.354652 7.201605 5.415506 6.108615 20 N 5.959288 7.280783 8.339779 7.023415 7.103688 21 N 7.453329 8.336122 9.112974 8.275762 8.421870 22 C 4.584705 2.640595 6.483406 3.827181 5.891280 23 C 6.011645 5.684349 7.711620 6.145159 7.183567 24 C 5.232763 3.915202 6.892258 4.786445 6.444346 25 C 6.672679 5.199063 8.454958 6.231991 7.959246 26 C 6.922964 6.035738 8.843714 6.827028 8.236687 27 C 4.973926 6.028875 7.545723 5.884198 6.275981 28 C 5.639842 6.273830 7.749310 6.330611 6.854574 29 C 6.767086 8.064602 8.879024 7.828487 7.817330 30 C 6.556163 7.541152 8.524703 7.444218 7.634364 31 C 7.167001 7.702119 8.718849 7.783519 8.158003 32 H 2.168433 4.304590 3.596618 3.349780 2.792758 33 H 3.569850 2.168987 5.979374 2.761500 4.832067 34 H 4.305184 4.812999 2.150983 3.802941 3.350205 35 H 4.330554 6.674258 2.161010 5.107936 2.756808 36 H 7.793437 5.916453 9.103565 7.070029 8.897407 37 H 3.964451 4.675349 6.874586 4.613020 5.430781 38 H 5.026262 6.304833 7.749547 5.998617 6.253024 39 H 4.158079 4.396908 6.685763 4.604265 5.616453 40 H 5.357908 2.931039 7.031331 4.340671 6.568600 41 H 4.700758 2.896344 6.989192 4.085783 6.165579 42 H 6.516699 6.207710 7.832967 6.613523 7.520924 43 H 5.494457 4.190662 6.682227 4.963361 6.494954 44 H 6.933299 5.154067 8.921026 6.369656 8.312449 45 H 7.964215 7.072594 9.770285 7.876138 9.234185 46 H 6.909336 6.089113 9.118587 6.888535 8.330722 47 H 7.867805 8.248105 9.181478 8.384598 8.781125 6 7 8 9 10 6 O 0.000000 7 O 2.922742 0.000000 8 O 2.450131 3.898165 0.000000 9 O 6.584019 4.738091 7.010623 0.000000 10 O 4.801485 4.052465 5.447547 2.464262 0.000000 11 O 4.714607 6.633531 6.471587 10.722388 8.992896 12 O 2.791782 3.482072 4.518823 8.031564 6.788720 13 O 4.202550 2.614494 3.438713 4.880394 4.608819 14 O 2.614707 4.609345 2.605907 6.470977 4.260411 15 O 5.171434 3.319716 6.436248 2.595815 2.615939 16 O 8.399919 6.878625 8.736599 10.634910 10.819146 17 N 5.314730 4.362485 4.622283 8.246383 7.923748 18 N 5.027639 4.735923 6.368565 9.278786 8.524262 19 N 4.466369 3.837239 4.860291 8.425947 7.815362 20 N 6.644334 5.303733 6.602717 9.270356 9.225867 21 N 7.089479 6.112425 8.208723 10.293473 10.010142 22 C 1.421677 4.013702 2.945370 7.991201 6.199387 23 C 4.189344 4.664654 5.833552 9.196157 8.084225 24 C 2.396498 4.222725 4.312197 8.452343 6.832777 25 C 3.805524 5.669336 5.317432 10.011639 8.379985 26 C 4.611288 5.764264 5.971216 10.356140 9.027710 27 C 5.428735 4.371129 5.320242 8.582197 8.275746 28 C 5.141684 4.450712 5.997889 9.010345 8.457604 29 C 7.203602 5.840411 7.561632 9.857991 9.844012 30 C 6.456213 5.380693 7.234814 9.666317 9.404254 31 C 6.325155 5.726925 7.731547 10.020651 9.477844 32 H 3.805636 0.964430 4.748332 4.793874 4.567155 33 H 3.332042 4.415713 0.964768 6.989724 5.539712 34 H 5.312186 4.762908 6.179792 2.838515 0.963982 35 H 7.078785 4.899487 7.490464 0.964498 3.347595 36 H 4.619198 6.840082 6.370441 10.683589 8.791372 37 H 4.572910 3.982513 3.644267 7.867469 7.316927 38 H 6.204688 5.047465 5.302984 8.530029 8.430359 39 H 3.501684 3.313927 3.942057 7.986591 7.133664 40 H 2.071729 4.926465 3.351356 8.529997 6.520746 41 H 2.064085 4.274890 2.571806 8.428936 6.776423 42 H 4.651299 5.073354 6.585690 9.330583 8.211235 43 H 2.672654 4.420220 4.929759 8.265195 6.562121 44 H 3.981100 6.133134 5.038393 10.453020 8.731948 45 H 5.621489 6.743834 7.040190 11.289900 9.970772 46 H 4.821413 5.884487 5.738470 10.581688 9.330196 47 H 6.785589 6.363840 8.416045 10.515222 9.898793 11 12 13 14 15 11 O 0.000000 12 O 3.426574 0.000000 13 O 8.452438 5.367723 0.000000 14 O 6.619968 5.394554 4.881582 0.000000 15 O 8.617000 6.068010 4.849747 5.879347 0.000000 16 O 9.016277 6.419478 7.371377 10.699507 9.324053 17 N 7.767253 4.809547 3.670710 6.981349 7.508058 18 N 4.543303 2.327184 6.461903 7.632659 7.259795 19 N 5.833974 2.871798 4.599795 6.773524 6.987978 20 N 8.073690 5.177545 5.377909 8.742132 8.177080 21 N 6.578640 4.521670 7.595504 9.663143 8.366289 22 C 3.572252 2.409655 5.241492 3.429091 6.450529 23 C 3.161341 1.428546 6.569198 6.766202 7.086796 24 C 2.483407 1.430937 5.983513 4.736698 6.532584 25 C 1.419627 2.408232 7.264067 5.911658 8.064444 26 C 2.401166 2.325504 7.359968 6.988586 8.350943 27 C 7.190776 4.219208 4.442990 7.482355 7.477122 28 C 5.560514 2.865401 5.703068 7.641740 7.279510 29 C 7.959758 5.265581 6.412775 9.513619 8.488639 30 C 6.682360 4.164790 6.503015 8.936208 7.977194 31 C 5.386608 3.613459 7.518456 8.937365 7.911139 32 H 7.086933 3.801885 2.930163 5.570861 3.314795 33 H 7.419040 5.437239 3.372362 2.890859 6.774062 34 H 9.218835 7.260928 5.553477 4.678026 2.822539 35 H 11.116079 8.260631 4.989092 7.209651 2.840592 36 H 0.970410 3.920476 8.603084 6.200263 8.651653 37 H 7.387687 4.517894 3.136967 6.063599 7.187174 38 H 8.763853 5.795924 3.960946 7.697844 8.030641 39 H 5.289759 2.272459 4.154352 5.796139 6.555197 40 H 3.516478 3.352788 6.059161 3.237338 7.048387 41 H 4.032646 2.694870 5.048490 3.832408 7.071057 42 H 3.057224 2.091526 7.245642 7.173927 7.036447 43 H 2.468590 2.066389 6.458285 4.804503 6.184981 44 H 2.077961 3.132397 7.386187 5.781671 8.691408 45 H 2.449832 3.289579 8.421479 7.959619 9.181283 46 H 3.287144 2.725216 7.128544 7.130207 8.753432 47 H 5.222996 4.047260 8.356389 9.389059 8.254115 16 17 18 19 20 16 O 0.000000 17 N 4.588091 0.000000 18 N 4.595338 4.789913 0.000000 19 N 4.072406 2.322850 2.478699 0.000000 20 N 2.290538 2.298586 4.077685 2.379662 0.000000 21 N 3.063892 5.436102 2.251088 3.565212 3.754533 22 C 8.345542 5.474913 4.631227 4.337495 6.664697 23 C 5.995766 5.393003 1.438896 3.142984 5.203134 24 C 7.769359 5.767756 3.553741 4.062627 6.433425 25 C 8.000159 6.394069 3.717345 4.567143 6.845972 26 C 6.715975 5.848928 2.534903 3.777751 5.837285 27 C 3.476193 1.359109 3.658628 1.386467 1.299011 28 C 3.588916 3.555224 1.371640 1.373170 2.720608 29 C 1.221056 3.609864 3.603888 2.851989 1.402244 30 C 2.378841 4.079234 2.216714 2.418024 2.410084 31 C 4.270697 5.723386 1.396127 3.537946 4.482590 32 H 6.277754 4.322568 4.583807 3.765535 4.903109 33 H 9.209408 4.869793 7.198079 5.498248 7.003912 34 H 11.528311 8.790036 9.030530 8.530169 10.015245 35 H 10.268124 8.176500 9.285458 8.413158 9.031742 36 H 9.830411 8.241440 5.356572 6.447577 8.755280 37 H 5.502743 1.002466 4.975232 2.546956 3.224173 38 H 4.643672 1.003559 5.644831 3.226854 2.466408 39 H 5.071455 2.557438 2.759866 1.005466 3.286774 40 H 9.398932 6.464429 5.556510 5.396238 7.721748 41 H 7.927132 4.779901 4.605963 3.879233 6.116593 42 H 6.594462 6.371257 2.053999 4.110585 6.050367 43 H 8.439173 6.654311 4.077684 4.907712 7.235899 44 H 8.422728 6.407041 4.461003 4.861665 7.096873 45 H 7.079309 6.763898 3.020774 4.642282 6.501924 46 H 6.244052 5.180727 2.685062 3.298304 5.225892 47 H 5.190335 6.761842 2.156121 4.526825 5.558368 21 22 23 24 25 21 N 0.000000 22 C 6.827914 0.000000 23 C 3.628784 3.582729 0.000000 24 C 5.800918 1.514910 2.286326 0.000000 25 C 5.874349 2.568126 2.395730 1.565822 0.000000 26 C 4.511507 3.567859 1.537503 2.422965 1.534441 27 C 4.084673 5.453304 4.505044 5.378525 5.891378 28 C 2.252509 4.897800 2.533970 4.187122 4.495013 29 C 2.595176 7.131993 4.946055 6.602209 6.883837 30 C 1.383065 6.270545 3.624128 5.506304 5.723361 31 C 1.303007 5.970679 2.534722 4.783730 4.813518 32 H 5.639984 4.777706 4.773862 4.771359 6.140138 33 H 8.937233 3.900299 6.746798 5.276604 6.261894 34 H 10.542953 6.658902 8.511313 7.211110 8.742037 35 H 10.097666 8.457790 9.347693 8.827584 10.368667 36 H 7.457934 3.498133 3.936246 2.714079 1.959899 37 H 5.988231 4.773007 5.314252 5.287035 5.997023 38 H 6.015205 6.431308 6.346186 6.767317 7.387964 39 H 4.318475 3.378953 2.945530 3.295659 3.970780 40 H 7.787865 1.097408 4.376814 2.142518 2.819868 41 H 6.708302 1.096924 3.756229 2.158704 2.792548 42 H 3.909757 4.131333 1.098817 2.670672 2.783527 43 H 6.258112 2.156375 2.761140 1.099546 2.177254 44 H 6.569249 2.582110 3.287127 2.215156 1.100189 45 H 4.654274 4.545353 2.209301 3.319755 2.179487 46 H 4.465168 3.766753 2.167058 2.981296 2.187976 47 H 2.127459 6.372565 2.816623 5.031527 4.936747 26 27 28 29 30 26 C 0.000000 27 C 5.084765 0.000000 28 C 3.381323 2.331842 0.000000 29 C 5.672171 2.373446 2.455032 0.000000 30 C 4.454996 2.721778 1.375677 1.467230 0.000000 31 C 3.511863 4.448714 2.187832 3.582061 2.136934 32 H 6.017760 4.164953 4.217532 5.329871 4.940608 33 H 6.888646 5.758642 6.715476 8.072342 7.888586 34 H 9.459331 9.072762 9.082626 10.557951 10.033565 35 H 10.578911 8.464605 8.947788 9.579063 9.476524 36 H 3.251012 7.789730 6.312064 8.738682 7.496839 37 H 5.686922 2.088404 3.906369 4.452664 4.691559 38 H 6.807670 2.020982 4.345643 3.866444 4.635903 39 H 3.501695 2.112998 2.074325 3.851767 3.316030 40 H 4.127048 6.502664 5.922641 8.186807 7.294918 41 H 3.534575 4.873080 4.631885 6.708976 5.993977 42 H 2.174367 5.443573 3.344954 5.637867 4.229443 43 H 3.109843 6.229849 4.887743 7.308991 6.132998 44 H 2.184902 6.076462 5.014863 7.287860 6.265476 45 H 1.092433 5.899403 4.019780 6.148235 4.868930 46 H 1.094240 4.471666 3.103874 5.188930 4.160170 47 H 3.706044 5.509323 3.213944 4.609184 3.191133 31 32 33 34 35 31 C 0.000000 32 H 5.393424 0.000000 33 H 8.543975 5.229742 0.000000 34 H 9.938908 5.250571 6.316741 0.000000 35 H 9.931150 4.768596 7.475529 3.742018 0.000000 36 H 6.265474 7.392620 7.293890 8.960680 11.153597 37 H 6.077118 4.159644 3.877250 8.186681 7.907802 38 H 6.461254 4.925237 5.400326 9.329952 8.386041 39 H 4.031152 3.487394 4.649839 7.837850 8.082296 40 H 6.859785 5.741990 4.226939 6.882035 9.085323 41 H 5.993463 4.992846 3.491559 7.341352 8.843794 42 H 2.649714 5.135804 7.516536 8.528121 9.487509 43 H 5.140714 4.959914 5.876102 6.803736 8.681943 44 H 5.620206 6.686347 5.931228 9.137884 10.849046 45 H 3.614568 6.937150 7.958736 10.352768 11.496435 46 H 3.726306 6.128356 6.592943 9.851725 10.774272 47 H 1.079121 6.058141 9.272476 10.271273 10.451339 36 37 38 39 40 36 H 0.000000 37 H 7.761159 0.000000 38 H 9.240609 1.732368 0.000000 39 H 5.793711 2.371650 3.552394 0.000000 40 H 3.156544 5.709512 7.401981 4.443576 0.000000 41 H 4.077401 4.046211 5.716893 2.925162 1.780556 42 H 3.826113 6.301337 7.310074 3.933950 4.796021 43 H 2.521739 6.180214 7.643108 4.181751 2.470500 44 H 2.313072 5.924356 7.373898 4.206524 2.624187 45 H 3.398594 6.678921 7.691931 4.500942 4.976330 46 H 4.046119 5.057642 6.101875 3.107433 4.395305 47 H 6.115286 7.060830 7.523231 4.905781 7.162154 41 42 43 44 45 41 H 0.000000 42 H 4.531731 0.000000 43 H 3.070121 2.707215 0.000000 44 H 2.500817 3.833342 2.959885 0.000000 45 H 4.558989 2.449992 3.798241 2.788708 0.000000 46 H 3.404358 3.060666 3.881124 2.367206 1.777537 47 H 6.527381 2.520130 5.206223 5.840085 3.551893 46 47 46 H 0.000000 47 H 4.155296 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.286177 -1.013889 0.612296 2 15 0 2.174549 1.863414 1.320878 3 15 0 4.332617 -1.315215 -1.507515 4 8 0 2.817571 0.471409 0.852222 5 8 0 3.508974 -1.681897 -0.177401 6 8 0 0.961685 2.028338 0.327040 7 8 0 1.153198 -0.780152 -0.459171 8 8 0 1.423541 1.517343 2.678363 9 8 0 5.487537 -2.398622 -1.480722 10 8 0 5.085691 -0.004672 -1.056325 11 8 0 -2.636192 4.597501 -1.310702 12 8 0 -1.547440 1.401811 -0.724531 13 8 0 1.951890 -1.771490 1.824449 14 8 0 3.181192 2.931212 1.373607 15 8 0 3.521263 -1.259778 -2.735734 16 8 0 -4.888535 -3.998373 0.216103 17 7 0 -1.606753 -1.972968 2.701705 18 7 0 -3.436424 0.126716 -1.195332 19 7 0 -2.444542 -0.808185 0.874954 20 7 0 -3.282536 -2.953979 1.471717 21 7 0 -4.773447 -1.611968 -1.702035 22 6 0 -0.156591 2.865791 0.590283 23 6 0 -2.864529 1.444608 -1.276066 24 6 0 -1.141187 2.763538 -0.556480 25 6 0 -2.443323 3.600119 -0.319051 26 6 0 -3.552569 2.548887 -0.456868 27 6 0 -2.484748 -1.947118 1.664578 28 6 0 -3.290237 -0.812963 -0.206883 29 6 0 -4.171127 -3.025596 0.389329 30 6 0 -4.115687 -1.870019 -0.513074 31 6 0 -4.323437 -0.456445 -2.102141 32 1 0 0.803980 -1.582391 -0.864864 33 1 0 2.008250 1.217642 3.384813 34 1 0 5.570862 0.423818 -1.770655 35 1 0 5.182653 -3.296307 -1.658099 36 1 0 -1.944744 5.271366 -1.213229 37 1 0 -0.949762 -1.239959 2.891433 38 1 0 -1.591423 -2.806104 3.260974 39 1 0 -1.750826 -0.087903 0.979423 40 1 0 0.171059 3.908218 0.691759 41 1 0 -0.629678 2.557065 1.530558 42 1 0 -2.838255 1.725189 -2.338131 43 1 0 -0.673323 3.111113 -1.488841 44 1 0 -2.449299 4.049768 0.685039 45 1 0 -4.430827 2.968779 -0.952614 46 1 0 -3.854387 2.152079 0.517201 47 1 0 -4.620904 0.069790 -2.996061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1565788 0.0820864 0.0674962 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4174.9732773922 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.63696344 A.U. after 15 cycles Convg = 0.7410D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019515511 RMS 0.003466919 Step number 5 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00216 0.00302 0.00912 0.01041 0.01347 Eigenvalues --- 0.01814 0.02246 0.02288 0.02358 0.02390 Eigenvalues --- 0.02406 0.02495 0.02516 0.02571 0.02622 Eigenvalues --- 0.02894 0.02958 0.03008 0.03268 0.03294 Eigenvalues --- 0.03584 0.04288 0.04723 0.04810 0.05041 Eigenvalues --- 0.05268 0.05299 0.05310 0.05321 0.05345 Eigenvalues --- 0.05378 0.05386 0.05442 0.05447 0.05469 Eigenvalues --- 0.05522 0.05839 0.06024 0.06278 0.06606 Eigenvalues --- 0.07635 0.08062 0.08847 0.11631 0.12142 Eigenvalues --- 0.13733 0.13858 0.13878 0.13973 0.14501 Eigenvalues --- 0.14604 0.14911 0.14988 0.15614 0.15831 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16109 0.16347 0.16554 Eigenvalues --- 0.17746 0.18639 0.20430 0.21540 0.21581 Eigenvalues --- 0.21620 0.21731 0.21949 0.22018 0.22137 Eigenvalues --- 0.23544 0.23614 0.24570 0.24940 0.24971 Eigenvalues --- 0.24981 0.24990 0.24995 0.25046 0.25073 Eigenvalues --- 0.25551 0.25814 0.27301 0.27853 0.27888 Eigenvalues --- 0.33888 0.34051 0.34253 0.34273 0.34279 Eigenvalues --- 0.34372 0.34471 0.37857 0.38324 0.39960 Eigenvalues --- 0.40085 0.41551 0.44076 0.45545 0.49760 Eigenvalues --- 0.51075 0.51738 0.53787 0.54941 0.55806 Eigenvalues --- 0.56930 0.60203 0.60271 0.60697 0.60971 Eigenvalues --- 0.62041 0.64714 0.68186 0.73632 0.76794 Eigenvalues --- 0.76822 0.77011 0.80331 0.91938 0.92984 Eigenvalues --- 0.93815 0.94903 0.95627 0.96799 0.97655 Eigenvalues --- 0.98351 0.99930 1.00036 1.00214 1.03129 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.901 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.63615 -0.63615 Cosine: 0.901 > 0.500 Length: 1.110 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.48620487 RMS(Int)= 0.02242812 Iteration 2 RMS(Cart)= 0.17875691 RMS(Int)= 0.00174956 Iteration 3 RMS(Cart)= 0.00525380 RMS(Int)= 0.00035804 Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00035804 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035804 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01532 0.01336 0.01090 0.01327 0.02417 3.03948 R2 3.02657 0.01226 0.01119 0.01266 0.02385 3.05042 R3 2.97973 0.01606 0.01093 0.01428 0.02521 3.00494 R4 2.77412 0.00443 0.00071 0.00190 0.00261 2.77672 R5 3.02993 0.01543 0.01176 0.01449 0.02625 3.05618 R6 2.97951 0.01266 0.00982 0.01238 0.02220 3.00171 R7 3.00374 0.01952 0.01262 0.01692 0.02955 3.03329 R8 2.77494 0.00244 0.00053 0.00089 0.00142 2.77636 R9 3.03655 0.01757 0.01222 0.01601 0.02823 3.06478 R10 2.99289 0.01651 0.01184 0.01475 0.02659 3.01948 R11 2.98087 0.01531 0.01111 0.01403 0.02514 3.00600 R12 2.78367 0.00206 0.00090 0.00105 0.00194 2.78561 R13 2.68658 0.00727 0.00752 0.00987 0.01739 2.70397 R14 1.82251 0.00767 0.00607 0.00719 0.01326 1.83577 R15 1.82315 0.00696 0.00602 0.00681 0.01283 1.83598 R16 1.82264 0.00694 0.00599 0.00679 0.01279 1.83542 R17 1.82166 0.00712 0.00598 0.00688 0.01286 1.83452 R18 2.68271 -0.00048 -0.00072 -0.00131 -0.00203 2.68068 R19 1.83381 -0.00023 -0.00071 -0.00056 -0.00127 1.83254 R20 2.69956 -0.00002 -0.00049 0.00074 0.00082 2.70038 R21 2.70408 -0.00066 0.00003 0.00112 0.00112 2.70520 R22 2.30746 0.00038 -0.00124 -0.00117 -0.00241 2.30505 R23 2.56834 0.00439 0.00555 0.00538 0.01093 2.57928 R24 1.89439 0.00431 0.00425 0.00466 0.00891 1.90330 R25 1.89645 0.00374 0.00446 0.00441 0.00887 1.90532 R26 2.71912 0.00148 0.00025 0.00183 0.00208 2.72120 R27 2.59202 0.00159 0.00181 0.00230 0.00416 2.59618 R28 2.63830 0.00191 0.00375 0.00379 0.00751 2.64581 R29 2.62004 0.00435 0.00527 0.00582 0.01118 2.63122 R30 2.59491 0.00147 0.00191 0.00181 0.00384 2.59876 R31 1.90006 0.00483 0.00470 0.00521 0.00992 1.90997 R32 2.45477 0.00133 -0.00080 -0.00035 -0.00119 2.45359 R33 2.64986 0.00661 0.00725 0.00866 0.01580 2.66565 R34 2.61361 0.00241 0.00376 0.00393 0.00768 2.62130 R35 2.46233 0.00074 -0.00303 -0.00156 -0.00464 2.45769 R36 2.86277 -0.00003 -0.00241 -0.00141 -0.00382 2.85894 R37 2.07380 0.00006 -0.00011 -0.00010 -0.00020 2.07360 R38 2.07289 -0.00029 0.00004 -0.00053 -0.00048 2.07240 R39 2.90546 -0.00015 -0.00076 -0.00304 -0.00339 2.90207 R40 2.07646 0.00002 0.00009 0.00012 0.00022 2.07668 R41 2.95898 0.00004 0.00226 0.00238 0.00402 2.96299 R42 2.07784 -0.00035 0.00022 -0.00038 -0.00016 2.07768 R43 2.89967 0.00069 -0.00085 -0.00140 -0.00253 2.89714 R44 2.07906 -0.00005 0.00030 0.00002 0.00032 2.07938 R45 2.06440 -0.00003 -0.00005 -0.00008 -0.00014 2.06426 R46 2.06781 -0.00004 -0.00002 -0.00005 -0.00008 2.06774 R47 2.59965 0.00101 -0.00218 -0.00094 -0.00304 2.59661 R48 2.77266 0.00363 0.00541 0.00548 0.01080 2.78347 R49 2.03924 0.00243 0.00400 0.00398 0.00798 2.04723 A1 1.78045 0.00048 -0.00533 -0.00105 -0.00655 1.77391 A2 1.77571 -0.00110 -0.00845 -0.00651 -0.01507 1.76064 A3 2.01758 -0.00104 0.00290 -0.00047 0.00252 2.02010 A4 1.84977 0.00057 -0.00211 -0.00058 -0.00297 1.84679 A5 1.94523 0.00098 0.00308 0.00411 0.00713 1.95236 A6 2.06459 0.00013 0.00759 0.00330 0.01087 2.07545 A7 1.78756 -0.00134 -0.00612 -0.00564 -0.01207 1.77549 A8 1.82357 -0.00238 -0.00454 -0.00922 -0.01408 1.80949 A9 1.94645 0.00234 0.00288 0.00728 0.01022 1.95667 A10 1.76975 -0.00149 -0.00722 -0.00796 -0.01546 1.75429 A11 2.06452 0.00105 0.00645 0.00704 0.01354 2.07806 A12 2.03930 0.00096 0.00595 0.00478 0.01079 2.05009 A13 1.77591 -0.00076 -0.00473 -0.00551 -0.01042 1.76548 A14 1.76964 -0.00109 -0.00797 -0.00589 -0.01401 1.75563 A15 2.00033 -0.00105 0.00081 -0.00059 0.00033 2.00065 A16 1.78786 -0.00053 -0.00334 -0.00381 -0.00745 1.78040 A17 2.02807 0.00172 0.00644 0.00658 0.01295 2.04102 A18 2.06029 0.00121 0.00608 0.00628 0.01229 2.07258 A19 2.37249 -0.00505 0.00390 -0.00906 -0.00517 2.36732 A20 2.35225 0.00109 0.00408 0.00139 0.00548 2.35773 A21 2.15314 -0.00488 -0.00842 -0.01526 -0.02368 2.12946 A22 2.00723 -0.00005 -0.00644 -0.00664 -0.01308 1.99416 A23 1.98957 -0.00060 -0.00733 -0.00860 -0.01593 1.97364 A24 1.98565 -0.00039 -0.00710 -0.00814 -0.01525 1.97040 A25 1.97972 -0.00020 -0.00779 -0.00740 -0.01519 1.96453 A26 1.89748 0.00021 0.00336 0.00206 0.00542 1.90290 A27 1.85312 0.00077 -0.00026 0.01194 0.01000 1.86312 A28 2.15783 0.00077 0.00264 0.00237 0.00462 2.16245 A29 2.03859 -0.00029 -0.00274 -0.00282 -0.00596 2.03263 A30 2.08467 -0.00064 -0.00020 -0.00209 -0.00268 2.08198 A31 2.24662 -0.00009 0.00066 0.00003 0.00058 2.24720 A32 2.21261 -0.00051 0.00022 -0.00097 -0.00086 2.21175 A33 1.82309 0.00057 -0.00100 0.00013 -0.00096 1.82212 A34 2.01305 -0.00013 -0.00402 -0.00323 -0.00769 2.00536 A35 2.15233 0.00121 0.00293 0.00298 0.00487 2.15719 A36 2.10513 -0.00136 -0.00071 -0.00601 -0.00761 2.09752 A37 2.14524 -0.00042 -0.00025 -0.00078 -0.00105 2.14419 A38 1.83919 0.00011 -0.00005 0.00031 0.00015 1.83933 A39 1.90848 0.00092 -0.00244 0.00014 -0.00234 1.90615 A40 1.91965 0.00121 -0.00026 0.01057 0.01030 1.92995 A41 1.90941 -0.00177 -0.00096 -0.01303 -0.01400 1.89540 A42 1.90515 0.00017 0.00074 0.00579 0.00649 1.91164 A43 1.92791 -0.00066 0.00292 -0.00372 -0.00086 1.92705 A44 1.89320 0.00015 0.00006 0.00040 0.00047 1.89367 A45 1.89372 -0.00111 -0.00339 -0.00578 -0.00889 1.88483 A46 1.80123 -0.00043 -0.00098 -0.00304 -0.00464 1.79659 A47 1.93775 0.00095 0.00213 0.00701 0.00927 1.94702 A48 2.03764 0.00170 0.00133 0.00442 0.00621 2.04385 A49 1.87298 0.00023 -0.00055 0.00234 0.00168 1.87467 A50 1.92015 -0.00132 0.00156 -0.00468 -0.00326 1.91689 A51 1.91522 0.00104 -0.00255 -0.00468 -0.00664 1.90858 A52 1.86518 0.00024 0.00181 0.00283 0.00290 1.86808 A53 1.89868 -0.00128 0.00081 -0.00425 -0.00301 1.89567 A54 1.97104 -0.00302 -0.00077 -0.00982 -0.00975 1.96129 A55 1.92197 0.00148 0.00243 0.00864 0.01073 1.93269 A56 1.88971 0.00152 -0.00170 0.00724 0.00570 1.89541 A57 1.96322 0.00046 0.00108 0.00090 0.00247 1.96569 A58 1.89692 0.00005 -0.00322 -0.00288 -0.00537 1.89155 A59 1.92798 0.00029 0.00342 0.00458 0.00753 1.93551 A60 1.79416 -0.00054 -0.00222 -0.00334 -0.00789 1.78627 A61 1.94042 -0.00024 -0.00093 -0.00130 -0.00152 1.93890 A62 1.93697 -0.00007 0.00146 0.00144 0.00360 1.94057 A63 1.78893 0.00042 -0.00194 -0.00718 -0.01104 1.77789 A64 1.97582 -0.00028 0.00189 0.00144 0.00398 1.97980 A65 1.91482 -0.00007 -0.00174 0.00004 -0.00126 1.91355 A66 1.93757 0.00028 -0.00149 -0.00027 -0.00115 1.93642 A67 1.94752 -0.00063 0.00136 0.00203 0.00387 1.95139 A68 1.89821 0.00025 0.00175 0.00348 0.00489 1.90311 A69 2.01694 -0.00097 -0.00327 -0.00383 -0.00722 2.00972 A70 2.08897 0.00094 0.00027 0.00146 0.00161 2.09059 A71 2.17727 0.00002 0.00301 0.00234 0.00552 2.18279 A72 2.25363 -0.00074 -0.00327 -0.00405 -0.00760 2.24604 A73 1.87765 -0.00043 0.00027 0.00014 0.00025 1.87790 A74 2.15025 0.00111 0.00287 0.00263 0.00561 2.15586 A75 2.12059 0.00041 0.00088 0.00058 0.00145 2.12203 A76 2.16808 0.00042 0.00262 0.00285 0.00546 2.17354 A77 1.99388 -0.00079 -0.00360 -0.00292 -0.00667 1.98721 A78 1.91064 0.00021 0.00024 0.00067 0.00089 1.91152 A79 2.28856 -0.00039 -0.00190 -0.00183 -0.00380 2.28476 A80 2.08398 0.00018 0.00166 0.00112 0.00281 2.08679 A81 1.97186 -0.00034 0.00015 0.00076 0.00072 1.97258 A82 2.10539 0.00014 -0.00401 -0.00231 -0.00639 2.09900 A83 2.20386 0.00029 0.00352 0.00299 0.00644 2.21030 D1 2.91502 0.00146 0.00072 0.01286 0.01376 2.92879 D2 1.00605 0.00104 0.00760 0.01573 0.02316 1.02921 D3 -1.25452 0.00244 0.00247 0.01694 0.01939 -1.23513 D4 -0.94761 -0.00114 -0.00353 -0.01274 -0.01635 -0.96396 D5 0.90423 -0.00198 -0.01554 -0.02035 -0.03584 0.86838 D6 -3.11067 -0.00070 -0.00537 -0.01367 -0.01901 -3.12968 D7 2.95640 0.00099 -0.00248 0.00221 -0.00010 2.95630 D8 1.10114 0.00070 0.00734 0.00586 0.01314 1.11428 D9 -1.09608 -0.00123 -0.00040 -0.00166 -0.00216 -1.09824 D10 -0.92620 0.00012 -0.00283 -0.00906 -0.01208 -0.93827 D11 0.91374 -0.00264 -0.01443 -0.02223 -0.03647 0.87727 D12 3.13204 -0.00164 -0.00836 -0.01812 -0.02648 3.10556 D13 2.77935 -0.00448 -0.00619 -0.03001 -0.03595 2.74340 D14 0.89795 -0.00113 0.00307 -0.01627 -0.01344 0.88450 D15 -1.35648 -0.00187 -0.00322 -0.02074 -0.02397 -1.38045 D16 1.10103 0.00242 0.00794 0.01496 0.02268 1.12371 D17 2.95425 -0.00018 -0.00278 0.00369 0.00114 2.95538 D18 -1.05861 0.00063 0.00386 0.00964 0.01350 -1.04511 D19 3.02486 -0.00033 -0.00420 -0.00148 -0.00551 3.01935 D20 1.18450 0.00072 0.00320 0.00560 0.00866 1.19316 D21 -1.05485 0.00065 0.00095 0.00242 0.00335 -1.05150 D22 1.22430 0.00145 0.01017 0.01554 0.02558 1.24988 D23 3.05035 -0.00006 -0.00081 0.00671 0.00596 3.05632 D24 -0.96085 0.00231 0.00873 0.01646 0.02526 -0.93559 D25 -3.03389 0.00104 0.00297 0.00824 0.01141 -3.02248 D26 1.41837 0.00230 0.01150 0.01674 0.02815 1.44652 D27 -0.83366 -0.00042 0.00165 0.00673 0.00827 -0.82539 D28 -3.12095 0.00042 -0.00551 -0.00381 -0.00934 -3.13030 D29 1.07035 -0.00110 -0.00472 -0.01750 -0.02226 1.04810 D30 -1.00744 -0.00093 -0.00405 -0.01641 -0.02040 -1.02784 D31 -1.18535 -0.00035 -0.00778 -0.01039 -0.01922 -1.20457 D32 3.12309 0.00003 -0.00375 -0.00512 -0.00784 3.11526 D33 0.99412 -0.00010 -0.00566 -0.00792 -0.01356 0.98057 D34 -2.92479 -0.00046 0.00008 0.02199 0.02234 -2.90245 D35 -0.75236 0.00072 -0.00070 0.02248 0.02249 -0.72987 D36 1.30414 -0.00061 0.00157 0.01860 0.02040 1.32454 D37 2.64636 -0.00380 -0.01288 -0.08367 -0.09672 2.54964 D38 0.50356 -0.00089 -0.01157 -0.07073 -0.08279 0.42077 D39 -1.53311 -0.00215 -0.01094 -0.07856 -0.08948 -1.62259 D40 -0.02394 -0.00178 -0.00742 -0.02723 -0.03463 -0.05857 D41 3.11400 -0.00259 -0.00613 -0.03817 -0.04429 3.06971 D42 -3.09541 0.00110 -0.00009 0.01523 0.01512 -3.08029 D43 0.04253 0.00029 0.00120 0.00428 0.00546 0.04799 D44 0.63529 -0.00269 -0.02654 -0.10821 -0.13493 0.50036 D45 -1.38929 -0.00239 -0.02366 -0.10286 -0.12637 -1.51566 D46 2.73038 -0.00204 -0.02622 -0.10173 -0.12788 2.60250 D47 -2.55838 -0.00351 -0.03142 -0.13219 -0.16382 -2.72220 D48 1.70022 -0.00321 -0.02853 -0.12685 -0.15526 1.54496 D49 -0.46329 -0.00286 -0.03109 -0.12571 -0.15677 -0.62006 D50 -0.14988 -0.00075 -0.01424 -0.02498 -0.03907 -0.18895 D51 3.05278 0.00037 -0.01153 -0.00156 -0.01310 3.03967 D52 3.03478 -0.00005 -0.01022 -0.00511 -0.01516 3.01962 D53 -0.04574 0.00107 -0.00750 0.01831 0.01080 -0.03494 D54 -3.03193 -0.00104 0.01556 -0.00937 0.00622 -3.02571 D55 0.04470 0.00038 0.00655 0.01330 0.01989 0.06459 D56 0.06771 -0.00171 0.01165 -0.02869 -0.01699 0.05072 D57 -3.13885 -0.00029 0.00264 -0.00602 -0.00332 3.14102 D58 3.09191 -0.00157 -0.00254 -0.02468 -0.02727 3.06465 D59 -0.04581 -0.00072 -0.00388 -0.01310 -0.01701 -0.06283 D60 0.12022 0.00048 0.01483 0.01753 0.03254 0.15277 D61 -3.01750 0.00134 0.01349 0.02910 0.04280 -2.97470 D62 -3.08540 0.00139 0.00254 0.02764 0.03000 -3.05540 D63 -0.01340 0.00006 -0.00065 0.00082 0.00004 -0.01336 D64 -0.10874 -0.00033 -0.01417 -0.01239 -0.02627 -0.13501 D65 2.96327 -0.00167 -0.01735 -0.03920 -0.05623 2.90704 D66 -3.08952 0.00187 0.00200 0.02948 0.03160 -3.05792 D67 0.04806 0.00098 0.00337 0.01745 0.02089 0.06894 D68 3.11241 0.00041 -0.00587 0.00624 0.00038 3.11279 D69 0.00765 -0.00062 0.00143 -0.00861 -0.00718 0.00046 D70 0.02805 -0.00085 0.00541 -0.01364 -0.00819 0.01986 D71 -3.10967 -0.00007 0.00431 0.00003 0.00435 -3.10532 D72 -0.05957 0.00161 -0.01061 0.02634 0.01569 -0.04388 D73 -3.13181 0.00011 -0.00093 0.00239 0.00156 -3.13026 D74 1.01197 -0.00235 -0.00645 -0.25987 -0.26575 0.74623 D75 3.09082 -0.00329 -0.00642 -0.26583 -0.27277 2.81804 D76 -1.07757 -0.00234 -0.00738 -0.25707 -0.26451 -1.34207 D77 3.11274 -0.00022 -0.00781 -0.24332 -0.25057 2.86217 D78 -1.09160 -0.00115 -0.00778 -0.24929 -0.25759 -1.34919 D79 1.02320 -0.00021 -0.00874 -0.24053 -0.24932 0.77388 D80 -1.09027 -0.00034 -0.00556 -0.24149 -0.24647 -1.33674 D81 0.98857 -0.00127 -0.00552 -0.24746 -0.25349 0.73508 D82 3.10338 -0.00033 -0.00649 -0.23870 -0.24523 2.85815 D83 0.69493 -0.00022 0.01326 0.03392 0.04703 0.74196 D84 2.78319 0.00024 0.01123 0.02987 0.04080 2.82398 D85 -1.37615 0.00032 0.01352 0.03536 0.04893 -1.32722 D86 2.77010 -0.00097 0.00908 0.02699 0.03605 2.80614 D87 -1.42483 -0.00052 0.00705 0.02294 0.02981 -1.39501 D88 0.69902 -0.00044 0.00934 0.02843 0.03794 0.73696 D89 -1.37387 -0.00048 0.01059 0.02960 0.04029 -1.33357 D90 0.71439 -0.00002 0.00857 0.02555 0.03406 0.74846 D91 2.83824 0.00005 0.01086 0.03104 0.04219 2.88043 D92 -2.08775 0.00098 0.02333 0.09438 0.11798 -1.96976 D93 -0.05066 0.00093 0.01874 0.08948 0.10827 0.05761 D94 2.02280 0.00043 0.01874 0.08866 0.10733 2.13013 D95 2.08785 0.00135 0.02574 0.10423 0.13011 2.21796 D96 -2.15825 0.00131 0.02116 0.09933 0.12039 -2.03786 D97 -0.08479 0.00080 0.02115 0.09851 0.11945 0.03467 D98 -0.04515 0.00037 0.02437 0.09459 0.11891 0.07377 D99 1.99194 0.00033 0.01979 0.08969 0.10920 2.10114 D100 -2.21778 -0.00017 0.01978 0.08886 0.10826 -2.10953 D101 1.70515 -0.00031 -0.01996 -0.07493 -0.09483 1.61032 D102 -0.40959 -0.00036 -0.02031 -0.07231 -0.09257 -0.50216 D103 -2.53013 -0.00044 -0.02245 -0.07798 -0.10073 -2.63086 D104 -0.37866 -0.00058 -0.01851 -0.07294 -0.09126 -0.46992 D105 -2.49340 -0.00063 -0.01886 -0.07032 -0.08900 -2.58240 D106 1.66924 -0.00071 -0.02101 -0.07599 -0.09716 1.57208 D107 -2.45454 0.00004 -0.01687 -0.07022 -0.08672 -2.54126 D108 1.71390 -0.00001 -0.01722 -0.06759 -0.08446 1.62944 D109 -0.40664 -0.00009 -0.01937 -0.07327 -0.09262 -0.49926 D110 0.01298 -0.00018 0.00163 -0.00367 -0.00203 0.01096 D111 -3.13196 -0.00086 0.00256 -0.01550 -0.01294 3.13829 D112 -3.07200 0.00093 0.00433 0.01832 0.02283 -3.04916 D113 0.06625 0.00026 0.00527 0.00649 0.01192 0.07817 D114 -0.02783 -0.00188 0.00326 -0.03284 -0.02957 -0.05739 D115 3.11796 -0.00103 0.00207 -0.01804 -0.01597 3.10199 D116 3.07579 -0.00081 -0.00426 -0.01758 -0.02185 3.05394 D117 -0.06161 0.00003 -0.00545 -0.00278 -0.00826 -0.06987 Item Value Threshold Converged? Maximum Force 0.019516 0.002500 NO RMS Force 0.003467 0.001667 NO Maximum Displacement 3.067905 0.010000 NO RMS Displacement 0.645980 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.986967 0.000000 3 P 2.990647 4.820233 0.000000 4 O 1.608425 1.617260 3.356541 0.000000 5 O 1.614212 4.101587 1.621814 2.498032 0.000000 6 O 3.341254 1.588437 5.126629 2.486566 4.548447 7 O 1.590146 3.359935 3.406355 2.465942 2.556012 8 O 3.369922 1.605146 5.866814 2.533688 4.775384 9 O 4.093044 6.122773 1.597839 4.585116 2.487173 10 O 3.431741 4.229706 1.590709 3.017153 2.471618 11 O 7.703684 6.236310 9.343247 7.266116 8.939932 12 O 4.590521 4.168444 6.280562 4.577359 5.764312 13 O 1.469378 3.691056 4.153207 2.607513 2.555621 14 O 4.147320 1.469184 5.331332 2.561754 4.919361 15 O 3.605314 5.356252 1.474084 4.084579 2.606876 16 O 6.611971 8.684790 8.064694 7.992043 7.190859 17 N 2.367474 4.653280 4.826440 3.766576 3.406606 18 N 5.625107 6.142714 7.281797 6.188620 6.679986 19 N 3.488971 4.732588 5.672814 4.395874 4.679847 20 N 4.421136 6.576422 6.280035 5.821438 5.171594 21 N 6.842603 8.039435 8.274163 7.783234 7.665530 22 C 4.582123 2.641972 6.530350 3.831518 5.908447 23 C 5.755478 5.554129 7.426237 5.936052 6.906392 24 C 5.248948 3.921780 6.950031 4.801360 6.479704 25 C 6.515023 5.169500 8.439839 6.159897 7.856092 26 C 6.499752 5.835439 8.527941 6.523526 7.842581 27 C 3.315036 5.283570 5.501219 4.604122 4.318587 28 C 4.768202 5.835446 6.616139 5.616628 5.818971 29 C 5.565113 7.496590 7.204430 6.872244 6.286324 30 C 5.654344 7.100526 7.295135 6.716574 6.518327 31 C 6.780016 7.520839 8.214687 7.475607 7.696244 32 H 2.177501 4.323914 3.606316 3.359480 2.807932 33 H 3.560057 2.177884 6.012696 2.768230 4.835653 34 H 4.327289 4.849229 2.158160 3.821315 3.361006 35 H 4.356054 6.718132 2.168875 5.134883 2.770545 36 H 7.943191 6.147375 9.492727 7.313290 9.152237 37 H 1.570871 3.682152 4.387395 2.809846 2.922269 38 H 2.847873 5.388739 4.992025 4.342099 3.527922 39 H 3.006131 3.787266 5.265622 3.608677 4.324242 40 H 5.365031 2.925016 7.110256 4.352707 6.604073 41 H 4.645161 2.885469 6.987736 4.056215 6.130171 42 H 6.497133 6.210453 7.819226 6.601609 7.506049 43 H 5.753300 4.309974 7.019714 5.173130 6.798602 44 H 6.717198 5.100321 8.871747 6.259461 8.157634 45 H 7.555033 6.908323 9.520801 7.611111 8.871870 46 H 6.199870 5.701157 8.515153 6.339550 7.639948 47 H 7.678763 8.177151 8.986107 8.250870 8.578767 6 7 8 9 10 6 O 0.000000 7 O 2.916354 0.000000 8 O 2.455624 3.886256 0.000000 9 O 6.622386 4.769429 7.035401 0.000000 10 O 4.824047 4.054903 5.481962 2.478139 0.000000 11 O 4.813230 6.601095 6.413008 10.926369 9.259755 12 O 2.648148 3.299311 4.517258 7.814644 6.526150 13 O 4.207743 2.635735 3.415309 4.907515 4.635984 14 O 2.636094 4.631412 2.628693 6.530565 4.319190 15 O 5.221841 3.335001 6.475645 2.619229 2.637987 16 O 7.932344 5.739218 8.429791 8.785892 9.330739 17 N 4.568195 2.410392 4.336214 5.679267 5.674093 18 N 4.782960 4.180308 6.213130 8.656242 7.957170 19 N 3.873272 2.368490 4.601793 6.905656 6.422815 20 N 6.048525 3.775027 6.282055 7.080221 7.408081 21 N 6.825057 5.469976 8.009880 9.419400 9.269298 22 C 1.430877 4.003056 2.916236 8.037792 6.238663 23 C 4.049981 4.366837 5.722725 8.920800 7.824015 24 C 2.400226 4.230024 4.289472 8.518324 6.876669 25 C 3.781848 5.497962 5.168034 9.989961 8.413717 26 C 4.429439 5.328284 5.684434 10.023469 8.780448 27 C 4.780429 2.646371 5.023833 6.479545 6.449272 28 C 4.724910 3.450841 5.769721 7.868605 7.437756 29 C 6.717406 4.620589 7.267042 8.071090 8.370697 30 C 6.061071 4.412940 6.986434 8.389085 8.314853 31 C 6.157761 5.308092 7.591090 9.509101 9.032403 32 H 3.805902 0.971446 4.736202 4.824256 4.570429 33 H 3.340820 4.411121 0.971559 7.007420 5.572096 34 H 5.334174 4.759360 6.222513 2.858106 0.970788 35 H 7.117795 4.933511 7.512950 0.971265 3.363983 36 H 4.827180 6.951635 6.408167 11.081408 9.247038 37 H 3.768580 1.966396 3.420365 5.359013 4.996946 38 H 5.475738 3.194824 5.030969 5.571720 5.949886 39 H 2.862640 1.861600 3.792852 6.616702 5.801041 40 H 2.086911 4.930195 3.304664 8.605487 6.592909 41 H 2.061803 4.216602 2.521242 8.422012 6.779032 42 H 4.642267 5.035681 6.570068 9.335876 8.193358 43 H 2.807902 4.694720 4.986471 8.614857 6.845551 44 H 3.944333 5.914871 4.835357 10.387250 8.745675 45 H 5.488312 6.335603 6.736088 11.015402 9.808156 46 H 4.474661 5.178406 5.273454 9.943099 8.816192 47 H 6.722606 6.166901 8.313592 10.323086 9.736695 11 12 13 14 15 11 O 0.000000 12 O 3.375861 0.000000 13 O 8.333938 5.318609 0.000000 14 O 6.854251 5.271715 4.899904 0.000000 15 O 8.852281 5.802184 4.875523 5.969889 0.000000 16 O 8.990592 6.393531 6.363196 10.120455 7.545899 17 N 7.847329 4.705933 1.780948 6.046320 5.065998 18 N 4.471538 2.320956 6.061910 7.405233 6.585739 19 N 5.858932 2.775547 3.653116 6.165778 5.386052 20 N 8.097875 5.113152 4.074445 8.015244 6.050911 21 N 6.486217 4.530943 7.065136 9.379268 7.462381 22 C 3.621357 2.402824 5.217463 3.449477 6.517349 23 C 3.082691 1.428979 6.335673 6.666872 6.792942 24 C 2.486384 1.431530 5.981181 4.754839 6.611931 25 C 1.418554 2.413028 7.023962 5.982308 8.081050 26 C 2.394582 2.320126 6.865938 6.894625 8.064929 27 C 7.235420 4.134105 3.086823 6.728157 5.380946 28 C 5.537035 2.820494 5.009281 7.216151 6.065712 29 C 7.947689 5.230235 5.395997 8.933664 6.722379 30 C 6.635660 4.139200 5.752106 8.499904 6.658674 31 C 5.271673 3.644639 7.172542 8.777617 7.369594 32 H 7.014268 3.639652 2.947900 5.600265 3.316878 33 H 7.362951 5.443839 3.348623 2.902316 6.811292 34 H 9.544203 6.966695 5.584360 4.746519 2.835964 35 H 11.277079 8.057052 5.017179 7.271854 2.849698 36 H 0.969741 3.888017 8.628059 6.565081 9.070678 37 H 7.492989 4.402762 1.099486 5.056843 4.785213 38 H 8.850698 5.700939 1.974956 6.715307 5.350446 39 H 5.336567 2.144876 3.411577 5.200152 5.060796 40 H 3.700568 3.334785 6.032668 3.257266 7.155793 41 H 3.945385 2.802239 4.967963 3.849847 7.085188 42 H 2.925475 2.098463 7.223000 7.190162 7.028613 43 H 2.480299 2.064666 6.673466 4.891648 6.567630 44 H 2.082448 3.177818 7.066032 5.852845 8.677977 45 H 2.463033 3.292504 7.896117 7.924534 8.974628 46 H 3.305655 2.693096 6.339801 6.870942 8.188086 47 H 5.059130 4.099264 8.151831 9.351137 8.058114 16 17 18 19 20 16 O 0.000000 17 N 4.600130 0.000000 18 N 4.603516 4.791369 0.000000 19 N 4.084157 2.327430 2.478021 0.000000 20 N 2.297825 2.304167 4.083755 2.387832 0.000000 21 N 3.073658 5.442616 2.252971 3.571193 3.764469 22 C 8.238122 5.340876 4.582480 4.214305 6.536765 23 C 6.004121 5.396347 1.439997 3.142115 5.209993 24 C 7.744920 5.692272 3.553884 4.000409 6.383318 25 C 8.035200 6.549998 3.716365 4.668316 6.935912 26 C 6.752759 6.022495 2.539108 3.903956 5.941315 27 C 3.481194 1.364894 3.660209 1.392382 1.298384 28 C 3.594085 3.558834 1.373840 1.375204 2.724511 29 C 1.219782 3.622350 3.611484 2.865020 1.410603 30 C 2.386319 4.084510 2.217395 2.422057 2.416649 31 C 4.278131 5.727425 1.400100 3.542027 4.490556 32 H 4.913951 2.199923 3.957765 2.136754 3.066584 33 H 8.862956 4.553255 7.038763 5.233273 6.646187 34 H 9.993528 6.543532 8.443646 7.115035 8.166296 35 H 8.298427 5.563877 8.642696 6.871307 6.733294 36 H 9.815429 8.327192 5.298710 6.477938 8.787205 37 H 5.517801 1.007181 4.977255 2.554574 3.234320 38 H 4.652993 1.008254 5.647809 3.234602 2.469746 39 H 5.083668 2.566857 2.752344 1.010714 3.298432 40 H 9.332167 6.341320 5.552110 5.310449 7.626264 41 H 7.984682 5.044914 4.634685 4.039978 6.247040 42 H 6.601828 6.309207 2.056268 4.063457 6.025776 43 H 8.429008 6.463536 4.116346 4.788099 7.144978 44 H 8.529465 6.736639 4.501479 5.086083 7.302854 45 H 7.110370 6.951301 3.015842 4.770383 6.613045 46 H 6.308002 5.452849 2.701835 3.501465 5.391011 47 H 5.204955 6.767026 2.159353 4.531508 5.570976 21 22 23 24 25 21 N 0.000000 22 C 6.770681 0.000000 23 C 3.630569 3.556570 0.000000 24 C 5.806534 1.512887 2.295706 0.000000 25 C 5.849691 2.559912 2.382648 1.567949 0.000000 26 C 4.477622 3.492251 1.535707 2.415948 1.533100 27 C 4.088675 5.325375 4.509131 5.318357 6.008599 28 C 2.255232 4.807456 2.537294 4.159124 4.540959 29 C 2.601840 7.025405 4.954764 6.573903 6.935595 30 C 1.387130 6.180352 3.625261 5.485672 5.742465 31 C 1.300551 5.943723 2.538701 4.808187 4.770379 32 H 4.877583 4.770785 4.452722 4.783967 5.940152 33 H 8.722271 3.877116 6.637790 5.260864 6.112514 34 H 9.775548 6.704215 8.246040 7.255305 8.817072 35 H 9.175601 8.501649 9.060515 8.892764 10.314986 36 H 7.380445 3.601187 3.872816 2.729593 1.962061 37 H 5.994708 4.651176 5.319005 5.207130 6.185482 38 H 6.021031 6.304922 6.352391 6.697701 7.549241 39 H 4.317328 3.281628 2.939879 3.226905 4.114089 40 H 7.775450 1.097301 4.397992 2.145408 2.940373 41 H 6.718089 1.096668 3.757604 2.156109 2.675598 42 H 3.934958 4.147678 1.098932 2.698494 2.745119 43 H 6.326090 2.162283 2.814339 1.099464 2.183332 44 H 6.573033 2.567262 3.301965 2.216066 1.100360 45 H 4.595144 4.490710 2.210419 3.337447 2.177420 46 H 4.435309 3.602683 2.164524 2.925220 2.189515 47 H 2.132319 6.369689 2.816437 5.072305 4.849990 26 27 28 29 30 26 C 0.000000 27 C 5.220467 0.000000 28 C 3.442876 2.332860 0.000000 29 C 5.730763 2.379650 2.460661 0.000000 30 C 4.478182 2.722834 1.374069 1.472946 0.000000 31 C 3.451199 4.451985 2.191903 3.588025 2.138425 32 H 5.535033 2.145701 3.061981 3.855531 3.782881 33 H 6.592227 5.437288 6.477089 7.744789 7.620404 34 H 9.253279 7.228353 8.035663 9.045763 8.911560 35 H 10.206789 6.299725 7.772574 7.692051 8.139633 36 H 3.247108 7.840984 6.298047 8.736523 7.461539 37 H 5.891718 2.100185 3.913244 4.468680 4.698652 38 H 6.983869 2.026306 4.350297 3.876304 4.640974 39 H 3.670088 2.125504 2.076096 3.865281 3.317136 40 H 4.185044 6.403163 5.876705 8.120551 7.248455 41 H 3.385206 5.057380 4.706259 6.787822 6.040897 42 H 2.170489 5.399970 3.329602 5.635020 4.229494 43 H 3.154993 6.100013 4.859859 7.280302 6.134972 44 H 2.186444 6.331472 5.136831 7.422615 6.346227 45 H 1.092360 6.042734 4.077974 6.204933 4.884174 46 H 1.094199 4.687457 3.203829 5.285206 4.207878 47 H 3.591987 5.515281 3.220292 4.620866 3.198298 31 32 33 34 35 31 C 0.000000 32 H 4.902585 0.000000 33 H 8.395582 5.224546 0.000000 34 H 9.477748 5.246813 6.359748 0.000000 35 H 9.391053 4.800067 7.492122 3.761212 0.000000 36 H 6.169540 7.466014 7.338887 9.480723 11.507598 37 H 6.080891 2.183762 3.636902 5.885349 5.414907 38 H 6.465133 2.875625 5.086591 6.844733 5.334130 39 H 4.027043 2.061006 4.509144 6.474055 6.723545 40 H 6.875612 5.750862 4.182198 6.967907 9.157162 41 H 5.995827 4.932974 3.448164 7.354341 8.830045 42 H 2.689768 5.093851 7.507878 8.501110 9.489459 43 H 5.243125 5.253341 5.942731 7.080483 9.042685 44 H 5.591190 6.434894 5.723682 9.204194 10.744484 45 H 3.519662 6.465502 7.635224 10.250052 11.168312 46 H 3.663534 5.365358 6.109796 9.387368 10.088338 47 H 1.083347 5.821424 9.165047 10.109903 10.236717 36 37 38 39 40 36 H 0.000000 37 H 7.871188 0.000000 38 H 9.334353 1.739128 0.000000 39 H 5.844556 2.381336 3.564615 0.000000 40 H 3.390121 5.586226 7.280323 4.368942 0.000000 41 H 4.029876 4.397906 5.985023 3.209580 1.780561 42 H 3.706991 6.225845 7.250173 3.856075 4.831680 43 H 2.508532 5.949623 7.455488 4.007876 2.398729 44 H 2.318007 6.311873 7.712288 4.504090 2.771676 45 H 3.404385 6.898298 7.884278 4.664238 5.069873 46 H 4.064578 5.374988 6.375519 3.375472 4.393552 47 H 5.974589 7.063732 7.528888 4.899207 7.201307 41 42 43 44 45 41 H 0.000000 42 H 4.544469 0.000000 43 H 3.059830 2.798732 0.000000 44 H 2.341203 3.807961 2.931697 0.000000 45 H 4.384278 2.458470 3.891153 2.757648 0.000000 46 H 3.176065 3.061116 3.870480 2.391079 1.780555 47 H 6.499241 2.582865 5.357520 5.740780 3.377646 46 47 46 H 0.000000 47 H 4.033983 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.037639 -0.426621 0.787347 2 15 0 1.669901 2.536871 0.854126 3 15 0 3.889974 -1.051574 -1.475893 4 8 0 2.422699 1.125541 0.615432 5 8 0 3.254205 -1.151637 0.012753 6 8 0 0.344319 2.344186 0.000408 7 8 0 0.781762 -0.533388 -0.182158 8 8 0 1.081664 2.406378 2.341891 9 8 0 5.179907 -1.982266 -1.324317 10 8 0 4.525490 0.405782 -1.425016 11 8 0 -4.080567 3.815304 -1.192647 12 8 0 -1.918691 1.247953 -0.830102 13 8 0 1.909157 -0.902784 2.171483 14 8 0 2.542217 3.684078 0.568675 15 8 0 2.954336 -1.379382 -2.566785 16 8 0 -2.852320 -4.876895 0.748445 17 7 0 0.444969 -1.849589 1.808866 18 7 0 -3.347807 -0.580834 -0.829755 19 7 0 -1.387185 -1.067265 0.605491 20 7 0 -1.244328 -3.339814 1.324417 21 7 0 -4.205251 -2.663090 -0.899590 22 6 0 -0.843313 3.097759 0.263216 23 6 0 -3.275866 0.844342 -1.022861 24 6 0 -1.926245 2.673942 -0.704494 25 6 0 -3.358148 3.084298 -0.214877 26 6 0 -4.041584 1.725191 -0.024774 27 6 0 -0.765632 -2.135382 1.246992 28 6 0 -2.559946 -1.382528 -0.039820 29 6 0 -2.439056 -3.731031 0.684592 30 6 0 -3.088903 -2.650178 -0.076346 31 6 0 -4.314175 -1.448768 -1.352349 32 1 0 0.485413 -1.442671 -0.352718 33 1 0 1.773597 2.333706 3.020032 34 1 0 4.871438 0.691491 -2.285899 35 1 0 4.959505 -2.925994 -1.259855 36 1 0 -3.669955 4.686848 -1.303129 37 1 0 0.901450 -0.954852 1.734808 38 1 0 0.937776 -2.621309 2.230961 39 1 0 -0.937597 -0.177923 0.436715 40 1 0 -0.651055 4.172236 0.150946 41 1 0 -1.157404 2.906558 1.296401 42 1 0 -3.618480 1.055313 -2.045484 43 1 0 -1.755422 3.114588 -1.697203 44 1 0 -3.308148 3.640367 0.733321 45 1 0 -5.111085 1.792825 -0.236538 46 1 0 -3.902237 1.338454 0.989271 47 1 0 -5.079524 -1.074468 -2.021513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1548390 0.1049018 0.0755510 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4350.5203079361 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.37351448 A.U. after 18 cycles Convg = 0.2449D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 1.371057897 RMS 0.325584404 Step number 6 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.20D+01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00298 0.00391 0.00904 0.01176 0.01349 Eigenvalues --- 0.01847 0.02216 0.02291 0.02356 0.02383 Eigenvalues --- 0.02404 0.02465 0.02571 0.02628 0.02835 Eigenvalues --- 0.02939 0.02981 0.03025 0.03260 0.03306 Eigenvalues --- 0.03598 0.04418 0.04754 0.04891 0.05026 Eigenvalues --- 0.05280 0.05309 0.05322 0.05339 0.05354 Eigenvalues --- 0.05410 0.05442 0.05446 0.05468 0.05520 Eigenvalues --- 0.05801 0.05977 0.06444 0.06504 0.07572 Eigenvalues --- 0.07950 0.08605 0.10195 0.11672 0.12006 Eigenvalues --- 0.13628 0.13736 0.13831 0.13882 0.14465 Eigenvalues --- 0.14516 0.14939 0.15013 0.15498 0.15788 Eigenvalues --- 0.15984 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16009 0.16321 0.16535 0.17459 Eigenvalues --- 0.17880 0.19540 0.20431 0.21460 0.21520 Eigenvalues --- 0.21566 0.21682 0.21916 0.22057 0.23222 Eigenvalues --- 0.23481 0.23663 0.24531 0.24893 0.24971 Eigenvalues --- 0.24984 0.24990 0.25026 0.25060 0.25355 Eigenvalues --- 0.25706 0.27254 0.27736 0.27858 0.33888 Eigenvalues --- 0.34050 0.34252 0.34272 0.34278 0.34372 Eigenvalues --- 0.34471 0.37401 0.38325 0.39914 0.40011 Eigenvalues --- 0.41537 0.44071 0.45482 0.49527 0.51074 Eigenvalues --- 0.51716 0.52079 0.54794 0.55738 0.56818 Eigenvalues --- 0.59831 0.60151 0.60690 0.60966 0.61814 Eigenvalues --- 0.64181 0.67383 0.73364 0.76794 0.76822 Eigenvalues --- 0.77011 0.80318 0.91412 0.92892 0.93815 Eigenvalues --- 0.94888 0.95608 0.96793 0.97652 0.98351 Eigenvalues --- 0.99927 1.00034 1.00213 1.03040 20.72417 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.00782 1.71372 -0.72153 Cosine: 0.954 > 0.840 Length: 0.627 GDIIS step was calculated using 3 of the last 6 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.26712420 RMS(Int)= 0.00903757 Iteration 2 RMS(Cart)= 0.04497204 RMS(Int)= 0.00037396 Iteration 3 RMS(Cart)= 0.00061137 RMS(Int)= 0.00032706 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00032706 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03948 -0.29462 0.00815 0.01050 0.01865 3.05814 R2 3.05042 -0.00460 0.00871 0.00999 0.01870 3.06912 R3 3.00494 -0.01822 0.00782 0.01320 0.02102 3.02596 R4 2.77672 0.00254 0.00016 0.00261 0.00276 2.77948 R5 3.05618 0.02632 0.00874 0.01269 0.02143 3.07760 R6 3.00171 0.35789 0.00719 0.01218 0.01937 3.02108 R7 3.03329 0.00781 0.00888 0.01612 0.02500 3.05828 R8 2.77636 -0.00101 0.00031 0.00098 0.00129 2.77764 R9 3.06478 0.01258 0.00873 0.01488 0.02361 3.08839 R10 3.01948 0.00492 0.00873 0.01309 0.02181 3.04129 R11 3.00600 0.00492 0.00812 0.01259 0.02072 3.02672 R12 2.78561 -0.00226 0.00069 0.00083 0.00152 2.78713 R13 2.70397 0.23928 0.00537 0.01033 0.01570 2.71967 R14 1.83577 0.00190 0.00460 0.00605 0.01065 1.84642 R15 1.83598 0.00116 0.00469 0.00540 0.01009 1.84607 R16 1.83542 0.00139 0.00466 0.00540 0.01007 1.84549 R17 1.83452 0.00126 0.00461 0.00559 0.01020 1.84472 R18 2.68068 -0.00060 -0.00038 -0.00148 -0.00186 2.67882 R19 1.83254 0.00015 -0.00064 -0.00018 -0.00082 1.83173 R20 2.70038 0.64308 -0.00106 0.00548 0.00496 2.70534 R21 2.70520 0.51565 -0.00035 0.00512 0.00496 2.71016 R22 2.30505 0.00304 -0.00105 -0.00069 -0.00174 2.30332 R23 2.57928 -0.35163 0.00464 0.00198 0.00662 2.58590 R24 1.90330 -0.09073 0.00336 0.00310 0.00647 1.90976 R25 1.90532 -0.00327 0.00370 0.00283 0.00653 1.91185 R26 2.72120 0.22815 -0.00036 0.00458 0.00422 2.72542 R27 2.59618 0.19709 0.00130 0.00329 0.00466 2.60084 R28 2.64581 0.05224 0.00309 0.00277 0.00585 2.65165 R29 2.63122 0.10205 0.00413 0.00492 0.00917 2.64039 R30 2.59876 -0.12081 0.00158 0.00060 0.00231 2.60107 R31 1.90997 -0.00563 0.00370 0.00399 0.00769 1.91767 R32 2.45359 -0.11906 -0.00082 -0.00031 -0.00113 2.45246 R33 2.66565 -0.26003 0.00553 0.00599 0.01140 2.67705 R34 2.62130 -0.22128 0.00305 0.00155 0.00457 2.62586 R35 2.45769 -0.25182 -0.00301 -0.00080 -0.00388 2.45381 R36 2.85894 0.34093 -0.00236 0.00375 0.00139 2.86033 R37 2.07360 -0.00049 -0.00009 -0.00008 -0.00018 2.07342 R38 2.07240 -0.00060 0.00024 -0.00099 -0.00075 2.07166 R39 2.90207 -0.02275 0.00004 -0.00493 -0.00484 2.89722 R40 2.07668 0.00005 0.00007 0.00011 0.00018 2.07686 R41 2.96299 -0.08640 0.00204 0.00171 0.00339 2.96638 R42 2.07768 -0.00051 0.00039 -0.00092 -0.00052 2.07716 R43 2.89714 -0.37457 -0.00040 -0.00410 -0.00485 2.89229 R44 2.07938 -0.00030 0.00035 -0.00032 0.00004 2.07942 R45 2.06426 0.00007 -0.00003 -0.00009 -0.00012 2.06414 R46 2.06774 -0.00009 -0.00001 -0.00008 -0.00009 2.06765 R47 2.59661 0.26298 -0.00227 0.00280 0.00058 2.59719 R48 2.78347 -0.11310 0.00448 0.00295 0.00731 2.79077 R49 2.04723 -0.00040 0.00331 0.00257 0.00589 2.05311 A1 1.77391 0.03459 -0.00588 0.00409 -0.00205 1.77185 A2 1.76064 0.10195 -0.00763 -0.00028 -0.00809 1.75255 A3 2.02010 -0.27014 0.00357 -0.00875 -0.00502 2.01508 A4 1.84679 -0.03575 -0.00219 0.00194 -0.00073 1.84607 A5 1.95236 -0.06992 0.00220 0.00252 0.00461 1.95697 A6 2.07545 0.23478 0.00782 0.00123 0.00900 2.08446 A7 1.77549 1.01205 -0.00512 0.01213 0.00660 1.78209 A8 1.80949 0.16632 -0.00196 -0.00745 -0.00982 1.79967 A9 1.95667 -0.59056 0.00078 0.00065 0.00151 1.95818 A10 1.75429 0.08541 -0.00559 -0.00292 -0.00887 1.74542 A11 2.07806 -0.51617 0.00509 -0.00296 0.00221 2.08026 A12 2.05009 0.07778 0.00531 0.00103 0.00641 2.05650 A13 1.76548 -0.00044 -0.00356 -0.00431 -0.00817 1.75732 A14 1.75563 -0.00062 -0.00727 -0.00150 -0.00901 1.74662 A15 2.00065 -0.00126 0.00114 -0.00224 -0.00094 1.99972 A16 1.78040 0.00093 -0.00249 -0.00264 -0.00562 1.77479 A17 2.04102 0.00093 0.00529 0.00459 0.00977 2.05079 A18 2.07258 0.00032 0.00497 0.00427 0.00912 2.08170 A19 2.36732 1.01924 0.00787 -0.00908 -0.00121 2.36611 A20 2.35773 -0.00259 0.00434 -0.00214 0.00219 2.35992 A21 2.12946 -1.16478 -0.00450 -0.03114 -0.03564 2.09382 A22 1.99416 -0.00135 -0.00525 -0.00459 -0.00984 1.98432 A23 1.97364 0.00166 -0.00560 -0.00705 -0.01265 1.96099 A24 1.97040 0.00026 -0.00549 -0.00648 -0.01197 1.95843 A25 1.96453 0.00033 -0.00657 -0.00443 -0.01100 1.95353 A26 1.90290 -0.00071 0.00324 -0.00014 0.00310 1.90600 A27 1.86312 -0.22462 -0.00400 -0.00359 -0.00853 1.85459 A28 2.16245 -0.07693 0.00242 -0.00090 0.00099 2.16345 A29 2.03263 0.03453 -0.00210 -0.00202 -0.00465 2.02798 A30 2.08198 0.04898 0.00065 -0.00339 -0.00327 2.07871 A31 2.24720 1.32188 0.00081 0.01337 0.01377 2.26097 A32 2.21175 -1.19455 0.00065 -0.01637 -0.01598 2.19576 A33 1.82212 -0.13389 -0.00120 -0.00004 -0.00166 1.82046 A34 2.00536 -0.09990 -0.00345 -0.00199 -0.00610 1.99926 A35 2.15719 0.05870 0.00277 0.00246 0.00379 2.16098 A36 2.09752 0.05864 0.00164 -0.00963 -0.00917 2.08835 A37 2.14419 -0.06313 -0.00001 -0.00214 -0.00213 2.14206 A38 1.83933 -0.05508 -0.00013 -0.00088 -0.00136 1.83798 A39 1.90615 1.37106 -0.00293 0.02208 0.01911 1.92525 A40 1.92995 -0.78567 -0.00411 -0.00743 -0.01143 1.91851 A41 1.89540 -0.08417 0.00355 -0.00338 -0.00003 1.89537 A42 1.91164 -0.78224 -0.00119 -0.01352 -0.01464 1.89701 A43 1.92705 0.14356 0.00482 0.00466 0.00934 1.93639 A44 1.89367 0.12919 -0.00007 -0.00251 -0.00261 1.89106 A45 1.88483 0.98648 -0.00204 0.02737 0.02561 1.91044 A46 1.79659 0.00121 0.00016 -0.00542 -0.00602 1.79057 A47 1.94702 -0.35803 -0.00004 -0.00447 -0.00439 1.94263 A48 2.04385 -0.71471 -0.00018 0.00121 0.00135 2.04520 A49 1.87467 -0.22397 -0.00146 -0.00716 -0.00876 1.86591 A50 1.91689 0.31833 0.00359 -0.01075 -0.00729 1.90960 A51 1.90858 0.81661 -0.00156 0.02645 0.02538 1.93396 A52 1.86808 -0.26243 0.00176 -0.00209 -0.00136 1.86672 A53 1.89567 0.03955 0.00233 -0.00634 -0.00381 1.89185 A54 1.96129 -0.18331 0.00231 -0.01503 -0.01223 1.94905 A55 1.93269 -0.40322 -0.00010 -0.00371 -0.00416 1.92853 A56 1.89541 0.00104 -0.00467 0.00078 -0.00389 1.89152 A57 1.96569 -0.10903 0.00077 -0.00187 -0.00098 1.96471 A58 1.89155 -0.46758 -0.00304 -0.00462 -0.00704 1.88451 A59 1.93551 0.08934 0.00258 0.00321 0.00545 1.94096 A60 1.78627 0.44692 -0.00059 -0.00431 -0.00667 1.77960 A61 1.93890 -0.12180 -0.00089 0.00174 0.00152 1.94042 A62 1.94057 0.17779 0.00095 0.00526 0.00669 1.94726 A63 1.77789 -0.09203 0.00097 -0.01487 -0.01567 1.76223 A64 1.97980 0.03100 0.00150 0.00288 0.00505 1.98485 A65 1.91355 0.02549 -0.00223 0.00135 -0.00060 1.91295 A66 1.93642 -0.25664 -0.00189 0.00180 0.00046 1.93688 A67 1.95139 0.31755 0.00071 0.00321 0.00433 1.95572 A68 1.90311 -0.01543 0.00095 0.00472 0.00535 1.90846 A69 2.00972 -0.00898 -0.00246 -0.00331 -0.00591 2.00382 A70 2.09059 -0.22211 -0.00017 -0.00022 -0.00054 2.09005 A71 2.18279 0.23178 0.00266 0.00333 0.00626 2.18905 A72 2.24604 0.38490 -0.00232 0.00000 -0.00252 2.24352 A73 1.87790 -0.16172 0.00032 -0.00118 -0.00105 1.87685 A74 2.15586 -0.21229 0.00242 -0.00062 0.00204 2.15790 A75 2.12203 0.03180 0.00083 0.00049 0.00119 2.12322 A76 2.17354 0.02737 0.00209 0.00252 0.00448 2.17802 A77 1.98721 -0.05654 -0.00316 -0.00179 -0.00526 1.98194 A78 1.91152 0.12550 0.00005 0.00226 0.00218 1.91371 A79 2.28476 -0.33502 -0.00157 -0.00532 -0.00684 2.27792 A80 2.08679 0.21027 0.00156 0.00280 0.00442 2.09121 A81 1.97258 0.22882 -0.00003 0.00367 0.00318 1.97576 A82 2.09900 -0.11176 -0.00390 -0.00085 -0.00492 2.09408 A83 2.21030 -0.11412 0.00313 -0.00005 0.00292 2.21322 D1 2.92879 -0.08411 -0.00383 0.01571 0.01219 2.94098 D2 1.02921 -0.08465 0.00342 0.01263 0.01577 1.04498 D3 -1.23513 -0.29120 -0.00315 0.01696 0.01377 -1.22135 D4 -0.96396 -0.15111 0.00042 -0.02173 -0.02143 -0.98539 D5 0.86838 -0.03942 -0.01112 -0.02004 -0.03107 0.83731 D6 -3.12968 0.18690 -0.00146 -0.01512 -0.01654 3.13697 D7 2.95630 0.05718 -0.00379 0.00740 0.00389 2.96019 D8 1.11428 -0.00552 0.00661 0.00256 0.00909 1.12337 D9 -1.09824 -0.05703 0.00017 -0.00360 -0.00363 -1.10187 D10 -0.93827 -0.57300 -0.00004 -0.03507 -0.03533 -0.97361 D11 0.87727 -0.13002 -0.00919 -0.03656 -0.04552 0.83175 D12 3.10556 -0.28334 -0.00339 -0.04009 -0.04349 3.06207 D13 2.74340 0.65845 0.00336 -0.02000 -0.01631 2.72708 D14 0.88450 0.20202 0.00958 -0.01447 -0.00521 0.87929 D15 -1.38045 0.38599 0.00363 -0.01120 -0.00758 -1.38803 D16 1.12371 -0.57455 0.00411 0.00888 0.01267 1.13638 D17 2.95538 0.56752 -0.00470 0.01895 0.01457 2.96995 D18 -1.04511 0.01073 0.00111 0.01328 0.01439 -1.03071 D19 3.01935 0.00086 -0.00450 0.00214 -0.00209 3.01726 D20 1.19316 0.00015 0.00183 0.00634 0.00793 1.20109 D21 -1.05150 0.00096 0.00026 0.00345 0.00367 -1.04783 D22 1.24988 0.00106 0.00651 0.01658 0.02288 1.27276 D23 3.05632 0.00052 -0.00339 0.01318 0.00989 3.06621 D24 -0.93559 0.00244 0.00441 0.01996 0.02447 -0.91112 D25 -3.02248 0.00141 0.00049 0.01170 0.01251 -3.00997 D26 1.44652 0.00181 0.00764 0.01727 0.02476 1.47128 D27 -0.82539 -0.00053 -0.00043 0.01024 0.00964 -0.81574 D28 -3.13030 -1.07142 -0.00515 -0.08841 -0.09362 3.05927 D29 1.04810 -0.49062 0.00071 -0.08119 -0.08044 0.96766 D30 -1.02784 -0.13141 0.00108 -0.07164 -0.07055 -1.09839 D31 -1.20457 0.12689 -0.00511 -0.01175 -0.01770 -1.22227 D32 3.11526 -0.07928 -0.00297 -0.00284 -0.00505 3.11020 D33 0.98057 -0.04775 -0.00387 -0.00836 -0.01215 0.96841 D34 -2.90245 0.14175 -0.00790 -0.01840 -0.02614 -2.92859 D35 -0.72987 -0.19528 -0.00917 -0.00625 -0.01489 -0.74475 D36 1.32454 0.01138 -0.00490 -0.02401 -0.02877 1.29577 D37 2.54964 0.29690 0.01486 -0.04440 -0.02958 2.52006 D38 0.42077 0.20329 0.01188 -0.04033 -0.02878 0.39198 D39 -1.62259 0.32201 0.01525 -0.03685 -0.02155 -1.64414 D40 -0.05857 0.03826 0.00098 -0.03730 -0.03628 -0.09485 D41 3.06971 0.09413 0.00644 -0.05290 -0.04643 3.02328 D42 -3.08029 -0.02984 -0.00557 0.02436 0.01875 -3.06153 D43 0.04799 0.02603 -0.00011 0.00876 0.00861 0.05660 D44 0.50036 0.44196 0.00748 -0.08024 -0.07293 0.42743 D45 -1.51566 0.15984 0.00886 -0.09383 -0.08482 -1.60049 D46 2.60250 0.43782 0.00545 -0.07439 -0.06891 2.53359 D47 -2.72220 0.30813 0.01033 -0.13843 -0.12827 -2.85047 D48 1.54496 0.02602 0.01171 -0.15201 -0.14017 1.40480 D49 -0.62006 0.30399 0.00830 -0.13258 -0.12425 -0.74431 D50 -0.18895 -0.01246 -0.00796 -0.02620 -0.03442 -0.22337 D51 3.03967 -0.13513 -0.01309 -0.00316 -0.01676 3.02291 D52 3.01962 0.15564 -0.01034 0.02272 0.01258 3.03220 D53 -0.03494 0.03298 -0.01547 0.04576 0.03023 -0.00471 D54 -3.02571 -0.02735 0.02179 -0.02698 -0.00574 -3.03145 D55 0.06459 0.02751 0.00297 0.02734 0.02999 0.09458 D56 0.05072 -0.06349 0.02409 -0.07308 -0.04893 0.00179 D57 3.14102 -0.00863 0.00526 -0.01876 -0.01320 3.12782 D58 3.06465 0.13442 0.00588 -0.02764 -0.02187 3.04277 D59 -0.06283 0.07927 0.00012 -0.01106 -0.01100 -0.07382 D60 0.15277 0.04309 0.01122 0.01850 0.02998 0.18275 D61 -2.97470 -0.01207 0.00546 0.03508 0.04085 -2.93385 D62 -3.05540 -0.14899 -0.00686 0.02819 0.02110 -3.03430 D63 -0.01336 0.00035 -0.00101 0.00182 0.00068 -0.01268 D64 -0.13501 -0.06006 -0.01244 -0.01455 -0.02658 -0.16159 D65 2.90704 0.08929 -0.00660 -0.04093 -0.04700 2.86004 D66 -3.05792 -0.11649 -0.00826 0.03918 0.03106 -3.02687 D67 0.06894 -0.05716 -0.00230 0.02186 0.01965 0.08859 D68 3.11279 0.06420 -0.00921 0.02347 0.01437 3.12716 D69 0.00046 -0.03129 0.00479 -0.02098 -0.01617 -0.01570 D70 0.01986 -0.05820 0.01130 -0.03617 -0.02475 -0.00489 D71 -3.10532 -0.11706 0.00509 -0.01699 -0.01192 -3.11724 D72 -0.04388 0.07240 -0.02202 0.06782 0.04573 0.00185 D73 -3.13026 0.01225 -0.00200 0.00937 0.00735 -3.12291 D74 0.74623 0.83271 0.08551 -0.08497 0.00100 0.74723 D75 2.81804 0.93040 0.08809 -0.07949 0.00830 2.82635 D76 -1.34207 0.51470 0.08363 -0.09164 -0.00795 -1.35002 D77 2.86217 0.23755 0.07796 -0.08871 -0.01040 2.85177 D78 -1.34919 0.33524 0.08053 -0.08323 -0.00310 -1.35229 D79 0.77388 -0.08046 0.07607 -0.09538 -0.01935 0.75453 D80 -1.33674 -0.00529 0.07997 -0.09741 -0.01710 -1.35385 D81 0.73508 0.09241 0.08254 -0.09193 -0.00980 0.72528 D82 2.85815 -0.32329 0.07808 -0.10408 -0.02606 2.83209 D83 0.74196 0.06400 0.00358 0.04953 0.05303 0.79499 D84 2.82398 -0.28365 0.00269 0.04393 0.04639 2.87037 D85 -1.32722 -0.26330 0.00331 0.05301 0.05641 -1.27081 D86 2.80614 0.90962 0.00107 0.08043 0.08146 2.88760 D87 -1.39501 0.56197 0.00017 0.07482 0.07481 -1.32020 D88 0.73696 0.58232 0.00080 0.08391 0.08484 0.82180 D89 -1.33357 0.33133 0.00189 0.06260 0.06458 -1.26899 D90 0.74846 -0.01632 0.00099 0.05699 0.05794 0.80639 D91 2.88043 0.00403 0.00162 0.06608 0.06796 2.94839 D92 -1.96976 0.13820 -0.00636 0.07602 0.06993 -1.89984 D93 0.05761 -0.20341 -0.00995 0.06730 0.05748 0.11509 D94 2.13013 0.19812 -0.00962 0.07183 0.06224 2.19237 D95 2.21796 -0.58873 -0.00699 0.05367 0.04683 2.26479 D96 -2.03786 -0.93034 -0.01058 0.04495 0.03438 -2.00347 D97 0.03467 -0.52881 -0.01025 0.04948 0.03914 0.07381 D98 0.07377 0.04488 -0.00509 0.06785 0.06274 0.13651 D99 2.10114 -0.29672 -0.00867 0.05913 0.05030 2.15144 D100 -2.10953 0.10480 -0.00834 0.06366 0.05506 -2.05447 D101 1.61032 -0.09523 0.00325 -0.07467 -0.07117 1.53915 D102 -0.50216 0.04326 0.00190 -0.07038 -0.06839 -0.57055 D103 -2.63086 0.02286 0.00152 -0.07997 -0.07868 -2.70954 D104 -0.46992 0.00840 0.00419 -0.06836 -0.06375 -0.53367 D105 -2.58240 0.14689 0.00284 -0.06406 -0.06097 -2.64337 D106 1.57208 0.12649 0.00246 -0.07365 -0.07125 1.50082 D107 -2.54126 -0.18239 0.00510 -0.07040 -0.06484 -2.60610 D108 1.62944 -0.04390 0.00374 -0.06611 -0.06206 1.56739 D109 -0.49926 -0.06431 0.00337 -0.07569 -0.07234 -0.57161 D110 0.01096 0.01700 0.00324 -0.00811 -0.00485 0.00610 D111 3.13829 0.06230 0.00861 -0.02486 -0.01621 3.12208 D112 -3.04916 -0.13445 -0.00151 0.01342 0.01200 -3.03716 D113 0.07817 -0.08915 0.00385 -0.00333 0.00064 0.07881 D114 -0.05739 0.06161 0.01565 -0.05477 -0.03900 -0.09639 D115 3.10199 -0.00084 0.00893 -0.03397 -0.02505 3.07694 D116 3.05394 0.16039 0.00127 -0.00884 -0.00742 3.04652 D117 -0.06987 0.09793 -0.00545 0.01195 0.00653 -0.06334 Item Value Threshold Converged? Maximum Force 1.371058 0.002500 NO RMS Force 0.325584 0.001667 NO Maximum Displacement 1.393533 0.010000 NO RMS Displacement 0.303715 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.005868 0.000000 3 P 3.012704 4.866256 0.000000 4 O 1.618297 1.628598 3.387816 0.000000 5 O 1.624108 4.127116 1.634308 2.511250 0.000000 6 O 3.386207 1.598687 5.172630 2.510020 4.592418 7 O 1.601270 3.377405 3.418830 2.473812 2.572067 8 O 3.360566 1.618374 5.900177 2.543116 4.783761 9 O 4.113502 6.159883 1.609383 4.608480 2.497313 10 O 3.449558 4.263700 1.601672 3.037776 2.480334 11 O 7.851261 6.232978 9.500503 7.332188 9.100152 12 O 4.856974 4.268250 6.450915 4.747135 6.004929 13 O 1.470839 3.698425 4.178726 2.613117 2.569157 14 O 4.166725 1.469866 5.397042 2.573218 4.948957 15 O 3.624609 5.415063 1.474888 4.122654 2.617479 16 O 7.159660 9.050909 8.305345 8.428952 7.688833 17 N 2.620773 5.091003 4.346930 4.085548 3.274136 18 N 6.034358 6.324653 7.540248 6.463753 7.063278 19 N 3.838606 5.037070 5.614370 4.684108 4.858784 20 N 4.877079 6.963922 6.253441 6.211474 5.463591 21 N 7.388293 8.299585 8.669971 8.168281 8.215559 22 C 4.621427 2.631648 6.589594 3.846490 5.955509 23 C 6.052907 5.645438 7.641964 6.116279 7.194295 24 C 5.398701 3.935287 7.081717 4.877432 6.628314 25 C 6.641205 5.167409 8.561585 6.217138 7.988191 26 C 6.647690 5.847333 8.642046 6.595856 7.992057 27 C 3.710282 5.669528 5.347218 4.955592 4.480762 28 C 5.197462 6.094563 6.775378 5.931457 6.168132 29 C 6.088247 7.853908 7.378549 7.285090 6.725919 30 C 6.167910 7.394741 7.553263 7.094544 6.981879 31 C 7.283102 7.726716 8.628020 7.816868 8.218294 32 H 2.185443 4.345895 3.613249 3.370900 2.822094 33 H 3.542064 2.185452 6.046075 2.773597 4.837519 34 H 4.345328 4.886263 2.164745 3.844348 3.371991 35 H 4.378466 6.758849 2.175330 5.161972 2.783800 36 H 8.084143 6.144078 9.660083 7.377513 9.308594 37 H 1.639604 4.147948 3.689694 3.076904 2.514866 38 H 3.102682 5.856453 4.448455 4.687954 3.379797 39 H 3.286996 4.101034 5.117452 3.860971 4.404698 40 H 5.367168 2.860412 7.168503 4.326542 6.624300 41 H 4.639931 2.895239 7.006559 4.059111 6.135180 42 H 6.845926 6.288856 8.122635 6.802218 7.867216 43 H 5.933251 4.300581 7.205319 5.253402 6.988339 44 H 6.789324 5.080308 8.954241 6.283336 8.237488 45 H 7.711545 6.916143 9.666746 7.688006 9.042024 46 H 6.241117 5.662318 8.512738 6.333011 7.676660 47 H 8.179490 8.342285 9.469946 8.577423 9.131306 6 7 8 9 10 6 O 0.000000 7 O 2.955613 0.000000 8 O 2.464541 3.867216 0.000000 9 O 6.670153 4.795081 7.063342 0.000000 10 O 4.843538 4.057085 5.523673 2.489949 0.000000 11 O 4.839628 6.791463 6.391959 11.095128 9.335590 12 O 2.706985 3.565631 4.649645 8.017125 6.622784 13 O 4.251552 2.653673 3.390848 4.930131 4.660342 14 O 2.647341 4.660910 2.645870 6.577674 4.375639 15 O 5.280599 3.344407 6.506280 2.637727 2.655336 16 O 8.109084 6.015098 8.935638 9.166969 9.565851 17 N 4.745686 2.002916 5.104694 5.296083 5.437789 18 N 4.881131 4.539370 6.453591 8.983040 8.131435 19 N 4.015819 2.438966 5.094554 6.925425 6.404312 20 N 6.225018 3.855701 6.877475 7.162923 7.462499 21 N 6.964985 5.907547 8.332750 9.926515 9.568011 22 C 1.439185 4.054212 2.883347 8.095910 6.269266 23 C 4.100933 4.664475 5.840993 9.180611 7.949583 24 C 2.423729 4.407448 4.302242 8.661178 6.939631 25 C 3.796898 5.650908 5.153358 10.124182 8.470771 26 C 4.427162 5.475869 5.698249 10.166971 8.832022 27 C 4.953926 2.604633 5.648781 6.420951 6.406301 28 C 4.855626 3.736469 6.142881 8.107810 7.562832 29 C 6.890694 4.873983 7.776736 8.366004 8.548613 30 C 6.209289 4.756450 7.388648 8.752563 8.524969 31 C 6.276625 5.763911 7.826793 10.012521 9.330549 32 H 3.852075 0.977083 4.715159 4.849105 4.572769 33 H 3.352677 4.390786 0.976900 7.031315 5.620054 34 H 5.344476 4.754086 6.270004 2.876588 0.976184 35 H 7.173207 4.962785 7.538026 0.976592 3.377794 36 H 4.870294 7.145904 6.379696 11.251416 9.333689 37 H 3.946966 1.193028 4.288519 4.774062 4.595358 38 H 5.665428 2.839716 5.838635 5.108893 5.704235 39 H 3.021847 1.838987 4.322629 6.539922 5.701253 40 H 2.085969 4.974500 3.197416 8.649677 6.618746 41 H 2.068661 4.199415 2.504195 8.441730 6.795278 42 H 4.695755 5.416545 6.661808 9.685824 8.369564 43 H 2.832613 4.934029 4.971274 8.806369 6.932522 44 H 3.952080 6.012086 4.793039 10.474135 8.780417 45 H 5.494682 6.503534 6.726930 11.191793 9.884242 46 H 4.406356 5.188683 5.250486 9.970935 8.777880 47 H 6.823409 6.654284 8.475571 10.897546 10.079326 11 12 13 14 15 11 O 0.000000 12 O 3.341724 0.000000 13 O 8.481923 5.633343 0.000000 14 O 6.802850 5.317836 4.895357 0.000000 15 O 9.059391 5.953478 4.892966 6.061676 0.000000 16 O 8.944094 6.444021 7.205397 10.452738 7.514630 17 N 7.963673 4.737694 2.748726 6.452897 4.201399 18 N 4.391711 2.346326 6.585408 7.526417 6.771032 19 N 5.912627 2.804585 4.272888 6.418745 5.096826 20 N 8.130852 5.158591 4.927912 8.371104 5.685097 21 N 6.359681 4.572884 7.771082 9.580643 7.742379 22 C 3.631986 2.426958 5.245847 3.439086 6.599891 23 C 3.010201 1.431604 6.694658 6.700194 6.994583 24 C 2.486304 1.434154 6.139384 4.726984 6.771513 25 C 1.417572 2.415347 7.159011 5.941363 8.232230 26 C 2.385601 2.314522 7.052834 6.870633 8.180508 27 C 7.302904 4.173109 3.908836 7.074232 4.893525 28 C 5.516532 2.855770 5.628112 7.421479 6.063335 29 C 7.925810 5.279630 6.218711 9.251253 6.626755 30 C 6.574816 4.179995 6.480405 8.742677 6.733715 31 C 5.117013 3.683503 7.782675 8.920508 7.727284 32 H 7.252806 3.937698 2.964055 5.635232 3.314116 33 H 7.337959 5.596198 3.307038 2.908587 6.840754 34 H 9.598528 7.008907 5.610652 4.817271 2.846147 35 H 11.478207 8.289770 5.042833 7.321676 2.855275 36 H 0.969308 3.866623 8.755079 6.511580 9.301324 37 H 7.643370 4.426465 2.080401 5.476698 3.744437 38 H 8.968410 5.737827 3.008139 7.169596 4.375448 39 H 5.427698 2.166402 3.941152 5.447816 4.698210 40 H 3.710517 3.344718 5.999714 3.192702 7.264634 41 H 3.953716 2.843734 4.955722 3.876960 7.107654 42 H 2.787278 2.097767 7.617384 7.194004 7.354798 43 H 2.479790 2.063963 6.847074 4.820223 6.815847 44 H 2.085419 3.203840 7.136756 5.803654 8.789278 45 H 2.471505 3.296076 8.080209 7.895685 9.134681 46 H 3.314934 2.656667 6.436571 6.814276 8.165957 47 H 4.837426 4.130684 8.725819 9.448128 8.534679 16 17 18 19 20 16 O 0.000000 17 N 4.607042 0.000000 18 N 4.610343 4.793020 0.000000 19 N 4.093952 2.330100 2.479838 0.000000 20 N 2.303182 2.306353 4.090592 2.395529 0.000000 21 N 3.077088 5.443860 2.256278 3.576279 3.769694 22 C 8.371512 5.595104 4.629453 4.386157 6.719948 23 C 6.016062 5.420851 1.442230 3.161825 5.230918 24 C 7.806447 5.812061 3.571760 4.086969 6.472817 25 C 8.086646 6.754355 3.715056 4.808254 7.061583 26 C 6.775636 6.165027 2.539826 4.008734 6.025656 27 C 3.484230 1.368399 3.662799 1.397237 1.297784 28 C 3.600122 3.560024 1.376304 1.376425 2.729582 29 C 1.218862 3.628695 3.618541 2.875957 1.416633 30 C 2.391807 4.084837 2.218777 2.424730 2.420762 31 C 4.279913 5.730144 1.403195 3.546494 4.495779 32 H 5.175000 1.265065 4.387584 2.095156 2.999334 33 H 9.485719 5.461689 7.325289 5.790863 7.362809 34 H 10.101930 6.189270 8.536383 6.993452 8.090487 35 H 8.711716 5.094048 9.014464 6.887773 6.797032 36 H 9.794166 8.483234 5.233273 6.557928 8.851518 37 H 5.524776 1.010602 4.976618 2.557487 3.238561 38 H 4.656881 1.011708 5.649398 3.239467 2.469385 39 H 5.092262 2.574155 2.747505 1.014786 3.307730 40 H 9.458964 6.610434 5.581020 5.476133 7.811835 41 H 8.169981 5.448715 4.703668 4.312017 6.522160 42 H 6.598564 6.282163 2.051804 4.044704 6.013806 43 H 8.465909 6.500702 4.127829 4.816243 7.184498 44 H 8.657958 7.082909 4.539795 5.325587 7.535217 45 H 7.076225 7.064778 2.988998 4.843343 6.654683 46 H 6.380592 5.647329 2.730650 3.649497 5.527990 47 H 5.210546 6.771868 2.161724 4.537227 5.579555 21 22 23 24 25 21 N 0.000000 22 C 6.831036 0.000000 23 C 3.630034 3.561210 0.000000 24 C 5.827101 1.513622 2.292604 0.000000 25 C 5.818986 2.551482 2.363467 1.569742 0.000000 26 C 4.441234 3.459698 1.533145 2.408871 1.530532 27 C 4.089333 5.532048 4.531339 5.419714 6.166251 28 C 2.259199 4.914962 2.549855 4.212389 4.605490 29 C 2.603478 7.169719 4.970565 6.643139 7.010076 30 C 1.389547 6.281194 3.631179 5.530165 5.774029 31 C 1.298500 5.972221 2.533186 4.812644 4.703006 32 H 5.406941 4.833370 4.812271 4.993185 6.130051 33 H 9.117855 3.846278 6.782160 5.278206 6.099911 34 H 9.975803 6.730110 8.313425 7.291683 8.852128 35 H 9.746439 8.568282 9.361663 9.060961 10.475013 36 H 7.269320 3.634856 3.810454 2.739205 1.962929 37 H 5.993186 4.942908 5.344835 5.339999 6.423527 38 H 6.019730 6.569131 6.377477 6.821943 7.757828 39 H 4.315486 3.506077 2.960140 3.337772 4.298425 40 H 7.814271 1.097207 4.386909 2.135254 2.920384 41 H 6.793191 1.096273 3.770779 2.163169 2.667852 42 H 3.936573 4.135971 1.099026 2.676222 2.683409 43 H 6.346549 2.159724 2.819104 1.099188 2.181791 44 H 6.579847 2.556296 3.304601 2.218775 1.100379 45 H 4.500292 4.462397 2.211596 3.346454 2.175433 46 H 4.441123 3.521272 2.161797 2.882195 2.190275 47 H 2.134710 6.357681 2.801041 5.049944 4.718929 26 27 28 29 30 26 C 0.000000 27 C 5.331041 0.000000 28 C 3.490813 2.333429 0.000000 29 C 5.776513 2.383113 2.467462 0.000000 30 C 4.492221 2.721280 1.374375 1.476812 0.000000 31 C 3.380054 4.454074 2.194881 3.589731 2.137679 32 H 5.723643 1.841196 3.371241 4.085406 4.171930 33 H 6.621697 6.168729 6.913288 8.361883 8.104392 34 H 9.270536 7.063814 8.061780 9.098472 9.012294 35 H 10.378989 6.208301 8.038844 8.008646 8.543567 36 H 3.240338 7.941375 6.297884 8.740361 7.421441 37 H 6.060234 2.106824 3.913997 4.475267 4.697613 38 H 7.127790 2.029361 4.351822 3.879303 4.640015 39 H 3.810585 2.135469 2.075200 3.874403 3.315782 40 H 4.148588 6.612897 5.972326 8.258697 7.335969 41 H 3.344129 5.377406 4.867046 6.994998 6.183896 42 H 2.162965 5.381086 3.320212 5.628308 4.221975 43 H 3.167369 6.138227 4.884208 7.316838 6.159830 44 H 2.188987 6.606062 5.269662 7.581225 6.441287 45 H 1.092296 6.117321 4.089203 6.200049 4.849410 46 H 1.094152 4.849134 3.290963 5.383134 4.267159 47 H 3.468121 5.520056 3.225012 4.626027 3.201474 31 32 33 34 35 31 C 0.000000 32 H 5.463042 0.000000 33 H 8.685827 5.200090 0.000000 34 H 9.694630 5.240647 6.417873 0.000000 35 H 9.958349 4.827310 7.511571 3.777988 0.000000 36 H 6.029990 7.705548 7.298251 9.553871 11.707986 37 H 6.081461 0.934128 4.639714 5.384864 4.746081 38 H 6.466211 2.082461 6.070396 6.467745 4.740181 39 H 4.025804 1.915026 5.077735 6.276263 6.641729 40 H 6.879600 5.811996 4.065112 7.004375 9.210053 41 H 6.021291 4.915767 3.436352 7.369232 8.849237 42 H 2.703964 5.565497 7.623099 8.617714 9.896165 43 H 5.262759 5.541205 5.926145 7.141601 9.269421 44 H 5.543476 6.558783 5.677861 9.227037 10.849879 45 H 3.392852 6.682061 7.637548 10.295620 11.376914 46 H 3.623784 5.399166 6.109325 9.318171 10.135522 47 H 1.086461 6.429890 9.373391 10.384723 10.885886 36 37 38 39 40 36 H 0.000000 37 H 8.063758 0.000000 38 H 9.494653 1.743390 0.000000 39 H 5.962807 2.386432 3.572904 0.000000 40 H 3.424504 5.896023 7.565585 4.578490 0.000000 41 H 4.063080 4.869374 6.398554 3.565341 1.778488 42 H 3.571544 6.190591 7.221366 3.821509 4.793459 43 H 2.500967 5.982283 7.495977 4.032140 2.375703 44 H 2.319982 6.706135 8.069510 4.800870 2.738153 45 H 3.406885 7.044006 7.996987 4.776770 5.037880 46 H 4.075246 5.595596 6.575628 3.557910 4.319330 47 H 5.764658 7.065414 7.532358 4.897882 7.157786 41 42 43 44 45 41 H 0.000000 42 H 4.535666 0.000000 43 H 3.059809 2.786790 0.000000 44 H 2.338670 3.756932 2.913771 0.000000 45 H 4.330679 2.470888 3.932808 2.736945 0.000000 46 H 3.089120 3.060471 3.845642 2.415220 1.783853 47 H 6.463716 2.608049 5.368648 5.605575 3.184104 46 47 46 H 0.000000 47 H 3.941407 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.248161 -0.332154 0.972800 2 15 0 1.826246 2.623051 0.620674 3 15 0 3.908394 -1.313132 -1.341868 4 8 0 2.586021 1.185736 0.524755 5 8 0 3.416078 -1.163279 0.209303 6 8 0 0.436261 2.316773 -0.107293 7 8 0 0.909703 -0.590784 0.132737 8 8 0 1.331649 2.674870 2.160747 9 8 0 5.247148 -2.184884 -1.147192 10 8 0 4.507905 0.151527 -1.588266 11 8 0 -4.023844 3.910080 -1.102700 12 8 0 -1.969162 1.291271 -0.807333 13 8 0 2.250321 -0.578621 2.422841 14 8 0 2.663644 3.727523 0.131377 15 8 0 2.882577 -1.836863 -2.263117 16 8 0 -3.329588 -4.814854 0.738590 17 7 0 0.479282 -2.257116 1.157309 18 7 0 -3.552144 -0.436510 -0.688237 19 7 0 -1.440159 -1.202596 0.361631 20 7 0 -1.453016 -3.507938 1.012624 21 7 0 -4.663210 -2.399185 -0.623198 22 6 0 -0.721035 3.120623 0.185531 23 6 0 -3.365527 0.981948 -0.870384 24 6 0 -1.878384 2.718767 -0.703349 25 6 0 -3.250487 3.224344 -0.132548 26 6 0 -3.961731 1.909295 0.195027 27 6 0 -0.850708 -2.369175 0.855507 28 6 0 -2.743493 -1.352494 -0.054778 29 6 0 -2.787822 -3.732543 0.594656 30 6 0 -3.423971 -2.545818 -0.011949 31 6 0 -4.711747 -1.159575 -1.006754 32 1 0 0.617998 -1.523300 0.136201 33 1 0 2.078304 2.703462 2.790052 34 1 0 4.752861 0.292752 -2.522604 35 1 0 5.052579 -3.113671 -0.916476 36 1 0 -3.603528 4.760310 -1.302703 37 1 0 1.033656 -1.433633 0.967936 38 1 0 0.944374 -3.107173 1.448249 39 1 0 -0.916380 -0.378570 0.085178 40 1 0 -0.494544 4.179834 0.010499 41 1 0 -0.976866 2.992708 1.243834 42 1 0 -3.786851 1.236193 -1.853086 43 1 0 -1.749657 3.132651 -1.713469 44 1 0 -3.103938 3.840115 0.767555 45 1 0 -5.045722 2.022405 0.122364 46 1 0 -3.701924 1.538763 1.191207 47 1 0 -5.537907 -0.666110 -1.511086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1536860 0.1001135 0.0703023 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4285.9575992000 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.40755829 A.U. after 16 cycles Convg = 0.3296D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 1.102653086 RMS 0.211942035 Step number 7 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00250 0.00506 0.01030 0.01339 0.01451 Eigenvalues --- 0.01892 0.02216 0.02295 0.02352 0.02354 Eigenvalues --- 0.02398 0.02509 0.02566 0.02731 0.02912 Eigenvalues --- 0.02972 0.03024 0.03255 0.03329 0.03425 Eigenvalues --- 0.03628 0.04480 0.04710 0.04893 0.05040 Eigenvalues --- 0.05251 0.05305 0.05322 0.05328 0.05428 Eigenvalues --- 0.05442 0.05457 0.05465 0.05515 0.05812 Eigenvalues --- 0.05929 0.06360 0.06577 0.07363 0.07817 Eigenvalues --- 0.08303 0.08860 0.09978 0.11764 0.11841 Eigenvalues --- 0.13496 0.13623 0.13792 0.14186 0.14400 Eigenvalues --- 0.14532 0.14832 0.15209 0.15590 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16014 0.16146 0.16310 0.17039 0.17419 Eigenvalues --- 0.18655 0.19496 0.20649 0.21424 0.21464 Eigenvalues --- 0.21632 0.21746 0.21880 0.22288 0.22989 Eigenvalues --- 0.23598 0.23920 0.24452 0.24851 0.24957 Eigenvalues --- 0.24978 0.25003 0.25046 0.25183 0.25676 Eigenvalues --- 0.27200 0.27630 0.27810 0.33881 0.33921 Eigenvalues --- 0.34122 0.34267 0.34277 0.34371 0.34421 Eigenvalues --- 0.34473 0.37856 0.38721 0.39929 0.40540 Eigenvalues --- 0.41627 0.44064 0.45948 0.49028 0.51075 Eigenvalues --- 0.51580 0.54358 0.55642 0.56118 0.57141 Eigenvalues --- 0.59701 0.60671 0.60952 0.61222 0.62269 Eigenvalues --- 0.64826 0.69960 0.73205 0.76794 0.76822 Eigenvalues --- 0.77014 0.80264 0.91604 0.93106 0.93823 Eigenvalues --- 0.94905 0.95585 0.96726 0.97653 0.98352 Eigenvalues --- 0.99930 1.00037 1.00211 1.03100 33.14359 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.57893 0.42107 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.11954147 RMS(Int)= 0.00095038 Iteration 2 RMS(Cart)= 0.00281957 RMS(Int)= 0.00003195 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00003194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003194 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05814 -0.28976 -0.00003 0.00573 0.00570 3.06384 R2 3.06912 -0.00871 -0.00003 0.00585 0.00583 3.07495 R3 3.02596 0.04962 -0.00003 0.00718 0.00715 3.03311 R4 2.77948 -0.00679 -0.00000 0.00095 0.00095 2.78043 R5 3.07760 -0.13212 -0.00003 0.00670 0.00667 3.08428 R6 3.02108 0.03421 -0.00003 0.00618 0.00615 3.02724 R7 3.05828 -0.00090 -0.00003 0.00852 0.00849 3.06677 R8 2.77764 -0.00136 -0.00000 0.00031 0.00031 2.77796 R9 3.08839 0.00425 -0.00003 0.00792 0.00789 3.09629 R10 3.04129 -0.00259 -0.00003 0.00719 0.00716 3.04846 R11 3.02672 -0.00235 -0.00003 0.00688 0.00685 3.03357 R12 2.78713 -0.00351 -0.00000 0.00034 0.00033 2.78747 R13 2.71967 0.00462 -0.00002 0.00496 0.00494 2.72460 R14 1.84642 0.04486 -0.00001 0.00351 0.00349 1.84991 R15 1.84607 -0.00386 -0.00001 0.00314 0.00313 1.84920 R16 1.84549 -0.00344 -0.00001 0.00314 0.00313 1.84862 R17 1.84472 -0.00342 -0.00001 0.00321 0.00319 1.84791 R18 2.67882 -0.00027 0.00000 -0.00074 -0.00074 2.67808 R19 1.83173 0.00051 0.00000 -0.00018 -0.00017 1.83155 R20 2.70534 0.29591 -0.00001 0.00193 0.00195 2.70729 R21 2.71016 0.38202 -0.00001 0.00267 0.00267 2.71283 R22 2.30332 -0.00209 0.00000 -0.00060 -0.00060 2.30272 R23 2.58590 -0.02105 -0.00001 0.00216 0.00215 2.58805 R24 1.90976 -0.09195 -0.00001 0.00175 0.00174 1.91150 R25 1.91185 0.00235 -0.00001 0.00186 0.00185 1.91370 R26 2.72542 0.25824 -0.00001 0.00244 0.00243 2.72785 R27 2.60084 0.44563 -0.00001 0.00284 0.00285 2.60368 R28 2.65165 0.01507 -0.00001 0.00173 0.00172 2.65337 R29 2.64039 0.31657 -0.00001 0.00369 0.00368 2.64408 R30 2.60107 0.17930 -0.00000 0.00141 0.00141 2.60247 R31 1.91767 -0.00415 -0.00001 0.00231 0.00230 1.91997 R32 2.45246 -0.12442 0.00000 -0.00054 -0.00053 2.45193 R33 2.67705 -0.23332 -0.00002 0.00325 0.00324 2.68029 R34 2.62586 -0.18381 -0.00001 0.00098 0.00097 2.62683 R35 2.45381 -0.23400 0.00001 -0.00133 -0.00134 2.45247 R36 2.86033 0.01511 -0.00000 -0.00004 -0.00004 2.86029 R37 2.07342 -0.00027 0.00000 -0.00008 -0.00008 2.07335 R38 2.07166 -0.00077 0.00000 -0.00037 -0.00037 2.07128 R39 2.89722 0.00217 0.00001 -0.00144 -0.00142 2.89580 R40 2.07686 0.00001 -0.00000 0.00007 0.00007 2.07692 R41 2.96638 -0.08868 -0.00000 0.00053 0.00050 2.96688 R42 2.07716 -0.00049 0.00000 -0.00031 -0.00031 2.07686 R43 2.89229 -0.22493 0.00001 -0.00230 -0.00231 2.88997 R44 2.07942 -0.00056 -0.00000 -0.00008 -0.00008 2.07933 R45 2.06414 0.00018 0.00000 -0.00004 -0.00004 2.06410 R46 2.06765 -0.00000 0.00000 -0.00004 -0.00004 2.06761 R47 2.59719 0.25640 -0.00000 0.00120 0.00120 2.59839 R48 2.79077 -0.10761 -0.00001 0.00176 0.00175 2.79252 R49 2.05311 -0.00264 -0.00001 0.00163 0.00162 2.05474 A1 1.77185 0.05808 0.00000 0.00090 0.00090 1.77275 A2 1.75255 -0.41282 0.00001 -0.00617 -0.00617 1.74639 A3 2.01508 0.16249 0.00001 0.00024 0.00025 2.01533 A4 1.84607 -0.02463 0.00000 -0.00020 -0.00020 1.84586 A5 1.95697 -0.03201 -0.00001 0.00208 0.00207 1.95904 A6 2.08446 0.19903 -0.00001 0.00236 0.00234 2.08680 A7 1.78209 -0.15800 -0.00001 -0.00311 -0.00313 1.77896 A8 1.79967 0.37193 0.00001 -0.00136 -0.00135 1.79832 A9 1.95818 -0.23537 -0.00000 0.00126 0.00126 1.95944 A10 1.74542 -0.17334 0.00001 -0.00449 -0.00449 1.74094 A11 2.08026 0.20922 -0.00000 0.00425 0.00425 2.08451 A12 2.05650 0.00419 -0.00001 0.00191 0.00191 2.05841 A13 1.75732 0.00030 0.00001 -0.00242 -0.00241 1.75491 A14 1.74662 0.00159 0.00001 -0.00183 -0.00182 1.74480 A15 1.99972 -0.00106 0.00000 -0.00065 -0.00065 1.99907 A16 1.77479 0.00131 0.00001 -0.00160 -0.00160 1.77319 A17 2.05079 -0.00063 -0.00001 0.00267 0.00265 2.05345 A18 2.08170 -0.00092 -0.00001 0.00254 0.00252 2.08423 A19 2.36611 0.08383 0.00000 -0.00557 -0.00557 2.36054 A20 2.35992 -0.00445 -0.00000 0.00006 0.00006 2.35998 A21 2.09382 -0.17205 0.00005 -0.01047 -0.01042 2.08340 A22 1.98432 0.10861 0.00001 -0.00179 -0.00178 1.98254 A23 1.96099 0.00151 0.00002 -0.00414 -0.00412 1.95687 A24 1.95843 0.00054 0.00002 -0.00389 -0.00387 1.95456 A25 1.95353 0.00084 0.00001 -0.00323 -0.00322 1.95032 A26 1.90600 -0.00108 -0.00000 0.00054 0.00053 1.90653 A27 1.85459 -0.13587 0.00001 -0.00061 -0.00068 1.85391 A28 2.16345 0.09273 -0.00000 0.00134 0.00127 2.16472 A29 2.02798 -0.05028 0.00001 -0.00231 -0.00237 2.02561 A30 2.07871 -0.02905 0.00000 -0.00221 -0.00227 2.07644 A31 2.26097 1.10265 -0.00002 0.00790 0.00778 2.26875 A32 2.19576 -1.01274 0.00002 -0.00970 -0.00972 2.18604 A33 1.82046 -0.09950 0.00000 -0.00076 -0.00088 1.81959 A34 1.99926 -0.04674 0.00001 -0.00120 -0.00122 1.99804 A35 2.16098 0.03445 -0.00001 0.00127 0.00122 2.16220 A36 2.08835 0.03982 0.00001 -0.00393 -0.00395 2.08440 A37 2.14206 0.03496 0.00000 -0.00046 -0.00045 2.14162 A38 1.83798 -0.00428 0.00000 -0.00090 -0.00099 1.83699 A39 1.92525 0.07106 -0.00003 0.00218 0.00215 1.92740 A40 1.91851 -0.35332 0.00002 -0.00335 -0.00333 1.91518 A41 1.89537 0.30302 0.00000 0.00122 0.00122 1.89659 A42 1.89701 0.03038 0.00002 0.00036 0.00038 1.89738 A43 1.93639 -0.06355 -0.00001 -0.00050 -0.00051 1.93587 A44 1.89106 0.00431 0.00000 -0.00000 -0.00000 1.89105 A45 1.91044 0.76363 -0.00003 0.01319 0.01318 1.92362 A46 1.79057 0.02675 0.00001 -0.00059 -0.00061 1.78996 A47 1.94263 -0.32752 0.00001 -0.00424 -0.00424 1.93839 A48 2.04520 -0.68336 -0.00000 -0.00319 -0.00320 2.04201 A49 1.86591 -0.05419 0.00001 -0.00271 -0.00271 1.86320 A50 1.90960 0.26733 0.00001 -0.00251 -0.00252 1.90708 A51 1.93396 0.08525 -0.00003 0.00437 0.00436 1.93833 A52 1.86672 -0.11625 0.00000 -0.00054 -0.00061 1.86611 A53 1.89185 0.18753 0.00001 0.00146 0.00148 1.89333 A54 1.94905 0.14477 0.00002 -0.00403 -0.00398 1.94507 A55 1.92853 -0.16979 0.00001 0.00021 0.00019 1.92872 A56 1.89152 -0.13052 0.00001 -0.00146 -0.00145 1.89007 A57 1.96471 -0.11487 0.00000 -0.00092 -0.00089 1.96382 A58 1.88451 -0.20168 0.00001 -0.00237 -0.00232 1.88218 A59 1.94096 0.04784 -0.00001 0.00148 0.00145 1.94242 A60 1.77960 0.24109 0.00001 -0.00166 -0.00177 1.77783 A61 1.94042 -0.01600 -0.00000 0.00085 0.00088 1.94130 A62 1.94726 0.05101 -0.00001 0.00231 0.00234 1.94959 A63 1.76223 0.01052 0.00002 -0.00446 -0.00452 1.75770 A64 1.98485 0.05330 -0.00001 0.00182 0.00184 1.98670 A65 1.91295 -0.05758 0.00000 -0.00075 -0.00073 1.91222 A66 1.93688 -0.16125 -0.00000 0.00057 0.00060 1.93748 A67 1.95572 0.15783 -0.00001 0.00074 0.00074 1.95646 A68 1.90846 0.00346 -0.00001 0.00170 0.00168 1.91013 A69 2.00382 0.36112 0.00001 0.00089 0.00089 2.00471 A70 2.09005 -0.43967 0.00000 -0.00256 -0.00256 2.08749 A71 2.18905 0.08010 -0.00001 0.00161 0.00161 2.19066 A72 2.24352 0.52606 0.00000 0.00169 0.00170 2.24522 A73 1.87685 -0.24251 0.00000 -0.00129 -0.00131 1.87554 A74 2.15790 -0.26855 -0.00000 -0.00066 -0.00065 2.15726 A75 2.12322 -0.00448 -0.00000 0.00012 0.00006 2.12328 A76 2.17802 -0.00081 -0.00001 0.00132 0.00125 2.17927 A77 1.98194 0.00515 0.00001 -0.00146 -0.00150 1.98044 A78 1.91371 0.14889 -0.00000 0.00138 0.00133 1.91503 A79 2.27792 -0.35444 0.00001 -0.00369 -0.00366 2.27426 A80 2.09121 0.20721 -0.00001 0.00222 0.00222 2.09343 A81 1.97576 0.19722 -0.00000 0.00158 0.00146 1.97722 A82 2.09408 -0.09699 0.00001 -0.00154 -0.00157 2.09251 A83 2.21322 -0.09918 -0.00000 0.00027 0.00023 2.21345 D1 2.94098 0.05649 -0.00002 0.01193 0.01192 2.95289 D2 1.04498 0.18156 -0.00002 0.01362 0.01360 1.05858 D3 -1.22135 0.14314 -0.00002 0.01523 0.01521 -1.20615 D4 -0.98539 0.21456 0.00003 -0.00616 -0.00613 -0.99152 D5 0.83731 -0.21705 0.00004 -0.01256 -0.01252 0.82480 D6 3.13697 0.00025 0.00002 -0.00809 -0.00807 3.12890 D7 2.96019 -0.07127 -0.00001 0.00041 0.00041 2.96060 D8 1.12337 0.01452 -0.00001 0.00162 0.00161 1.12497 D9 -1.10187 -0.07504 0.00000 -0.00295 -0.00295 -1.10482 D10 -0.97361 0.39565 0.00005 0.00534 0.00539 -0.96822 D11 0.83175 0.26812 0.00006 -0.00072 -0.00065 0.83110 D12 3.06207 0.38867 0.00006 0.00148 0.00154 3.06361 D13 2.72708 0.68762 0.00002 0.00219 0.00222 2.72930 D14 0.87929 0.38249 0.00001 0.00560 0.00560 0.88490 D15 -1.38803 0.38282 0.00001 0.00401 0.00402 -1.38401 D16 1.13638 0.04015 -0.00002 0.00805 0.00803 1.14441 D17 2.96995 -0.08543 -0.00002 0.00314 0.00312 2.97307 D18 -1.03071 0.04719 -0.00002 0.00627 0.00625 -1.02447 D19 3.01726 0.00164 0.00000 0.00017 0.00018 3.01743 D20 1.20109 -0.00017 -0.00001 0.00283 0.00282 1.20392 D21 -1.04783 0.00046 -0.00001 0.00138 0.00138 -1.04645 D22 1.27276 0.00006 -0.00003 0.00818 0.00815 1.28091 D23 3.06621 0.00212 -0.00001 0.00526 0.00525 3.07146 D24 -0.91112 0.00156 -0.00003 0.00927 0.00924 -0.90188 D25 -3.00997 0.00137 -0.00002 0.00523 0.00522 -3.00475 D26 1.47128 0.00034 -0.00003 0.00860 0.00856 1.47984 D27 -0.81574 0.00071 -0.00001 0.00447 0.00445 -0.81129 D28 3.05927 0.08654 0.00013 0.00296 0.00308 3.06235 D29 0.96766 0.22834 0.00011 0.00327 0.00338 0.97104 D30 -1.09839 0.24752 0.00010 0.00449 0.00459 -1.09380 D31 -1.22227 0.06205 0.00002 -0.00593 -0.00595 -1.22822 D32 3.11020 -0.05151 0.00001 -0.00210 -0.00204 3.10816 D33 0.96841 -0.01041 0.00002 -0.00434 -0.00432 0.96409 D34 -2.92859 0.35898 0.00004 0.00065 0.00068 -2.92791 D35 -0.74475 -0.03459 0.00002 0.00342 0.00347 -0.74128 D36 1.29577 0.14424 0.00004 -0.00173 -0.00168 1.29409 D37 2.52006 0.28833 0.00004 -0.02080 -0.02076 2.49930 D38 0.39198 0.13437 0.00004 -0.01813 -0.01809 0.37389 D39 -1.64414 0.25284 0.00003 -0.01687 -0.01683 -1.66097 D40 -0.09485 0.04668 0.00005 -0.01400 -0.01394 -0.10879 D41 3.02328 0.11647 0.00006 -0.01664 -0.01657 3.00671 D42 -3.06153 -0.03838 -0.00003 0.00743 0.00739 -3.05414 D43 0.05660 0.03141 -0.00001 0.00478 0.00476 0.06137 D44 0.42743 0.40111 0.00010 -0.00783 -0.00774 0.41969 D45 -1.60049 0.23839 0.00012 -0.01484 -0.01473 -1.61521 D46 2.53359 0.40575 0.00009 -0.00710 -0.00701 2.52658 D47 -2.85047 0.27793 0.00017 -0.03695 -0.03678 -2.88725 D48 1.40480 0.11520 0.00019 -0.04396 -0.04376 1.36103 D49 -0.74431 0.28256 0.00017 -0.03622 -0.03605 -0.78035 D50 -0.22337 -0.03276 0.00005 -0.01134 -0.01142 -0.23479 D51 3.02291 -0.16510 0.00002 -0.00851 -0.00865 3.01426 D52 3.03220 0.15078 -0.00002 0.01375 0.01373 3.04593 D53 -0.00471 0.01844 -0.00004 0.01657 0.01651 0.01180 D54 -3.03145 -0.06577 0.00001 -0.00516 -0.00533 -3.03678 D55 0.09458 0.00157 -0.00004 0.01466 0.01449 0.10907 D56 0.00179 -0.06168 0.00007 -0.02752 -0.02746 -0.02567 D57 3.12782 0.00566 0.00002 -0.00771 -0.00764 3.12018 D58 3.04277 0.16832 0.00003 -0.00379 -0.00377 3.03900 D59 -0.07382 0.10166 0.00001 -0.00090 -0.00089 -0.07472 D60 0.18275 0.05362 -0.00004 0.01224 0.01221 0.19496 D61 -2.93385 -0.01303 -0.00006 0.01512 0.01509 -2.91876 D62 -3.03430 -0.17025 -0.00003 0.00265 0.00261 -3.03169 D63 -0.01268 -0.00612 -0.00000 -0.00058 -0.00056 -0.01324 D64 -0.16159 -0.06088 0.00004 -0.01176 -0.01172 -0.17330 D65 2.86004 0.10326 0.00006 -0.01499 -0.01489 2.84514 D66 -3.02687 -0.14658 -0.00004 0.00952 0.00947 -3.01739 D67 0.08859 -0.06596 -0.00003 0.00655 0.00652 0.09512 D68 3.12716 0.06911 -0.00002 0.00956 0.00955 3.13672 D69 -0.01570 -0.04680 0.00002 -0.00961 -0.00958 -0.02528 D70 -0.00489 -0.06458 0.00003 -0.01451 -0.01446 -0.01935 D71 -3.11724 -0.13910 0.00002 -0.01047 -0.01047 -3.12771 D72 0.00185 0.07773 -0.00006 0.02608 0.02601 0.02786 D73 -3.12291 0.00458 -0.00001 0.00466 0.00456 -3.11834 D74 0.74723 0.56626 -0.00000 0.06447 0.06450 0.81173 D75 2.82635 0.57160 -0.00001 0.06406 0.06402 2.89037 D76 -1.35002 0.38703 0.00001 0.05965 0.05965 -1.29037 D77 2.85177 0.19453 0.00001 0.06191 0.06195 2.91373 D78 -1.35229 0.19987 0.00000 0.06150 0.06147 -1.29082 D79 0.75453 0.01530 0.00003 0.05708 0.05711 0.81163 D80 -1.35385 0.18074 0.00002 0.06183 0.06188 -1.29197 D81 0.72528 0.18607 0.00001 0.06141 0.06140 0.78668 D82 2.83209 0.00150 0.00004 0.05700 0.05704 2.88913 D83 0.79499 -0.05923 -0.00007 0.01291 0.01282 0.80781 D84 2.87037 -0.21946 -0.00006 0.01172 0.01164 2.88201 D85 -1.27081 -0.22059 -0.00008 0.01465 0.01457 -1.25624 D86 2.88760 0.53885 -0.00011 0.02725 0.02712 2.91472 D87 -1.32020 0.37863 -0.00010 0.02605 0.02594 -1.29427 D88 0.82180 0.37749 -0.00012 0.02898 0.02887 0.85067 D89 -1.26899 0.18478 -0.00009 0.01921 0.01911 -1.24988 D90 0.80639 0.02455 -0.00008 0.01801 0.01793 0.82432 D91 2.94839 0.02342 -0.00009 0.02094 0.02086 2.96926 D92 -1.89984 -0.04344 -0.00010 0.02874 0.02866 -1.87117 D93 0.11509 -0.19301 -0.00008 0.02465 0.02458 0.13968 D94 2.19237 -0.00571 -0.00008 0.02681 0.02672 2.21909 D95 2.26479 -0.15952 -0.00006 0.02612 0.02607 2.29085 D96 -2.00347 -0.30909 -0.00005 0.02204 0.02199 -1.98148 D97 0.07381 -0.12178 -0.00005 0.02419 0.02413 0.09794 D98 0.13651 0.04860 -0.00009 0.02942 0.02933 0.16584 D99 2.15144 -0.10097 -0.00007 0.02533 0.02526 2.17669 D100 -2.05447 0.08634 -0.00008 0.02749 0.02739 -2.02708 D101 1.53915 0.01544 0.00010 -0.02466 -0.02456 1.51458 D102 -0.57055 0.02087 0.00009 -0.02453 -0.02444 -0.59499 D103 -2.70954 0.02075 0.00011 -0.02767 -0.02758 -2.73712 D104 -0.53367 0.11287 0.00009 -0.02183 -0.02173 -0.55540 D105 -2.64337 0.11831 0.00008 -0.02169 -0.02161 -2.66498 D106 1.50082 0.11819 0.00010 -0.02483 -0.02475 1.47608 D107 -2.60610 -0.02852 0.00009 -0.02294 -0.02283 -2.62894 D108 1.56739 -0.02309 0.00008 -0.02281 -0.02271 1.54468 D109 -0.57161 -0.02321 0.00010 -0.02595 -0.02585 -0.59745 D110 0.00610 0.02723 0.00001 -0.00212 -0.00212 0.00398 D111 3.12208 0.08172 0.00002 -0.00577 -0.00575 3.11633 D112 -3.03716 -0.15598 -0.00002 0.00035 0.00030 -3.03686 D113 0.07881 -0.10149 -0.00000 -0.00330 -0.00333 0.07548 D114 -0.09639 0.07320 0.00005 -0.01634 -0.01627 -0.11266 D115 3.07694 -0.00562 0.00003 -0.01193 -0.01190 3.06504 D116 3.04652 0.19334 0.00001 0.00354 0.00359 3.05010 D117 -0.06334 0.11453 -0.00001 0.00795 0.00795 -0.05539 Item Value Threshold Converged? Maximum Force 1.102653 0.002500 NO RMS Force 0.211942 0.001667 NO Maximum Displacement 0.492888 0.010000 NO RMS Displacement 0.121060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.008492 0.000000 3 P 3.019453 4.886537 0.000000 4 O 1.621316 1.632128 3.399032 0.000000 5 O 1.627193 4.136696 1.638484 2.516902 0.000000 6 O 3.381173 1.601944 5.197233 2.512119 4.601312 7 O 1.605053 3.377330 3.421388 2.472659 2.577344 8 O 3.360007 1.622866 5.914157 2.548027 4.786075 9 O 4.120324 6.177561 1.613173 4.618363 2.500950 10 O 3.456390 4.285113 1.605296 3.047535 2.484419 11 O 7.863987 6.228832 9.532544 7.337349 9.122528 12 O 4.888536 4.305196 6.561553 4.798632 6.073456 13 O 1.471342 3.694009 4.187306 2.616337 2.573961 14 O 4.172454 1.470031 5.421231 2.577438 4.962595 15 O 3.629786 5.438624 1.475064 4.134618 2.620669 16 O 7.417996 9.206413 8.756967 8.666994 8.056910 17 N 2.901966 5.304191 4.692725 4.358310 3.603704 18 N 6.144152 6.392520 7.767042 6.575121 7.230729 19 N 4.007575 5.175353 5.883985 4.865678 5.076791 20 N 5.140725 7.139396 6.670769 6.459721 5.819108 21 N 7.564687 8.397039 9.007704 8.332262 8.476138 22 C 4.618047 2.628796 6.618823 3.848219 5.966102 23 C 6.111256 5.678672 7.787711 6.178702 7.294452 24 C 5.399386 3.937425 7.126166 4.885648 6.649066 25 C 6.680623 5.168132 8.630384 6.241315 8.041805 26 C 6.714540 5.856305 8.769413 6.643930 8.088355 27 C 3.955382 5.847206 5.705042 5.194645 4.791058 28 C 5.355681 6.202113 7.059644 6.090407 6.390029 29 C 6.332979 8.007473 7.792954 7.513453 7.066273 30 C 6.364734 7.514662 7.905892 7.280687 7.261361 31 C 7.418602 7.796594 8.909194 7.944521 8.427413 32 H 2.189097 4.347099 3.613172 3.371856 2.827253 33 H 3.547077 2.187982 6.057161 2.779391 4.840067 34 H 4.351675 4.909898 2.167102 3.854227 3.376583 35 H 4.386360 6.776373 2.177385 5.173132 2.788881 36 H 8.085349 6.137189 9.660821 7.371096 9.310336 37 H 1.910591 4.379244 3.942015 3.354402 2.769405 38 H 3.405204 6.085374 4.848933 4.981900 3.769063 39 H 3.400185 4.242360 5.305136 4.018359 4.548732 40 H 5.360935 2.852538 7.191004 4.322875 6.629961 41 H 4.637198 2.888536 7.031694 4.059042 6.142614 42 H 6.883045 6.314589 8.247474 6.849273 7.946068 43 H 5.892112 4.283525 7.200109 5.226768 6.963451 44 H 6.852630 5.078839 9.026486 6.314959 8.305747 45 H 7.781819 6.922689 9.802047 7.736076 9.144158 46 H 6.321330 5.658741 8.651206 6.381032 7.785793 47 H 8.295114 8.389760 9.728705 8.682279 9.319011 6 7 8 9 10 6 O 0.000000 7 O 2.944955 0.000000 8 O 2.465824 3.875041 0.000000 9 O 6.693494 4.802778 7.070903 0.000000 10 O 4.872422 4.056240 5.540279 2.494077 0.000000 11 O 4.838407 6.807669 6.401530 11.129091 9.359627 12 O 2.746542 3.604408 4.641051 8.123699 6.741973 13 O 4.233159 2.659225 3.376970 4.938955 4.671002 14 O 2.653622 4.658169 2.651440 6.601355 4.401700 15 O 5.310317 3.345224 6.525140 2.643285 2.660615 16 O 8.239822 6.302645 8.991068 9.648232 9.978348 17 N 4.912170 2.286986 5.233174 5.620612 5.786128 18 N 4.948839 4.684577 6.454015 9.209093 8.347762 19 N 4.143775 2.671988 5.150663 7.179928 6.672743 20 N 6.370775 4.152907 6.957894 7.588159 7.850383 21 N 7.054133 6.122707 8.345527 10.277071 9.878736 22 C 1.441797 4.054230 2.875333 8.122204 6.301115 23 C 4.138645 4.745534 5.827163 9.324891 8.091023 24 C 2.427640 4.409411 4.293000 8.704647 6.987551 25 C 3.807696 5.707266 5.154669 10.192469 8.525220 26 C 4.450149 5.578217 5.676174 10.292956 8.939785 27 C 5.103560 2.901894 5.736496 6.767200 6.750512 28 C 4.957297 3.944652 6.169584 8.387718 7.833720 29 C 7.021802 5.156111 7.835485 8.795673 8.929989 30 C 6.317120 4.998530 7.419827 9.112194 8.851494 31 C 6.344664 5.936699 7.819534 10.301139 9.591164 32 H 3.841005 0.978931 4.722217 4.856326 4.571233 33 H 3.354949 4.404923 0.978557 7.034527 5.631199 34 H 5.376962 4.749664 6.290112 2.883401 0.977872 35 H 7.193813 4.972427 7.545251 0.978246 3.382502 36 H 4.863489 7.142824 6.404909 11.254650 9.326922 37 H 4.121996 1.425820 4.444588 4.990790 4.887808 38 H 5.836870 3.096404 5.983589 5.507484 6.098447 39 H 3.157964 1.991183 4.392822 6.709350 5.911030 40 H 2.085833 4.968393 3.192437 8.670028 6.643475 41 H 2.071653 4.211559 2.487986 8.460881 6.820426 42 H 4.721229 5.462100 6.647913 9.812727 8.496101 43 H 2.807951 4.878724 4.956302 8.803935 6.938655 44 H 3.966122 6.097542 4.810048 10.545603 8.826607 45 H 5.517085 6.610769 6.702499 11.327303 9.996411 46 H 4.421212 5.319304 5.208511 10.106911 8.887188 47 H 6.871608 6.803051 8.451786 11.166702 10.316584 11 12 13 14 15 11 O 0.000000 12 O 3.326839 0.000000 13 O 8.483385 5.616275 0.000000 14 O 6.782253 5.367138 4.898054 0.000000 15 O 9.102954 6.082846 4.897212 6.087625 0.000000 16 O 8.920383 6.475224 7.370115 10.626721 8.014525 17 N 8.006971 4.780723 2.902275 6.690803 4.525985 18 N 4.363090 2.359110 6.623884 7.602319 7.038039 19 N 5.931730 2.839623 4.341604 6.570710 5.390819 20 N 8.138284 5.196027 5.089473 8.567214 6.132962 21 N 6.311124 4.591681 7.863999 9.687836 8.134634 22 C 3.638578 2.431730 5.222784 3.436606 6.638872 23 C 2.985537 1.432635 6.700207 6.737512 7.170234 24 C 2.485475 1.435566 6.115345 4.731382 6.828268 25 C 1.417181 2.416129 7.178891 5.920463 8.319752 26 C 2.382273 2.314141 7.079767 6.863215 8.339483 27 C 7.325007 4.212194 4.041262 7.270810 5.269690 28 C 5.507032 2.881797 5.698515 7.540386 6.388505 29 C 7.912653 5.312394 6.368292 9.421742 7.086643 30 C 6.549220 4.205277 6.586312 8.875183 7.136715 31 C 5.059482 3.696315 7.840879 8.997954 8.060285 32 H 7.271889 3.964020 2.970620 5.634672 3.308587 33 H 7.347922 5.591297 3.304911 2.909969 6.856785 34 H 9.622500 7.142179 5.621395 4.846653 2.848861 35 H 11.513996 8.386999 5.052858 7.345222 2.856081 36 H 0.969215 3.855721 8.756359 6.484638 9.306824 37 H 7.703948 4.471718 2.187629 5.731315 3.948116 38 H 9.010562 5.781558 3.206999 7.431098 4.738979 39 H 5.463046 2.203712 3.966588 5.603613 4.892235 40 H 3.701896 3.355310 5.978411 3.182895 7.296018 41 H 3.987248 2.819216 4.930008 3.867319 7.145060 42 H 2.742142 2.095726 7.608148 7.228594 7.505787 43 H 2.479608 2.066129 6.791569 4.815336 6.816060 44 H 2.086057 3.214589 7.191951 5.760543 8.880543 45 H 2.475437 3.297945 8.110409 7.883106 9.305366 46 H 3.317101 2.647883 6.474849 6.787936 8.340780 47 H 4.756467 4.135446 8.770469 9.499831 8.845476 16 17 18 19 20 16 O 0.000000 17 N 4.607321 0.000000 18 N 4.612288 4.798483 0.000000 19 N 4.096757 2.333370 2.482882 0.000000 20 N 2.304479 2.305392 4.094155 2.398022 0.000000 21 N 3.076233 5.445435 2.257549 3.578544 3.770597 22 C 8.414245 5.695474 4.638881 4.447954 6.785652 23 C 6.020976 5.440522 1.443518 3.175895 5.242833 24 C 7.835786 5.878080 3.581174 4.132866 6.518216 25 C 8.098326 6.825916 3.713348 4.855641 7.101125 26 C 6.774064 6.206356 2.537784 4.037413 6.044736 27 C 3.484887 1.369538 3.666226 1.399186 1.297503 28 C 3.602508 3.562836 1.377811 1.377169 2.732070 29 C 1.218546 3.629414 3.621171 2.879343 1.418348 30 C 2.393152 4.085394 2.219438 2.425524 2.421772 31 C 4.278376 5.734568 1.404105 3.549346 4.497275 32 H 5.505143 1.560301 4.539686 2.326461 3.345291 33 H 9.551853 5.602407 7.329726 5.851257 7.454109 34 H 10.539504 6.537429 8.771945 7.274374 8.493382 35 H 9.209516 5.391762 9.237133 7.128197 7.225552 36 H 9.780433 8.543696 5.209824 6.588177 8.872035 37 H 5.525762 1.011522 4.984580 2.562880 3.238580 38 H 4.653535 1.012687 5.653076 3.242393 2.465861 39 H 5.094306 2.580284 2.748589 1.016002 3.310487 40 H 9.498075 6.726634 5.585419 5.541727 7.881504 41 H 8.160464 5.507424 4.675000 4.328137 6.538257 42 H 6.598412 6.292658 2.050930 4.051126 6.018447 43 H 8.497944 6.553652 4.143609 4.854132 7.225562 44 H 8.691314 7.193383 4.549979 5.400730 7.604725 45 H 7.048754 7.090716 2.976997 4.857890 6.653049 46 H 6.393438 5.693465 2.737044 3.683156 5.557547 47 H 5.209420 6.777721 2.162291 4.540822 5.581955 21 22 23 24 25 21 N 0.000000 22 C 6.843764 0.000000 23 C 3.629028 3.558344 0.000000 24 C 5.836469 1.513599 2.293976 0.000000 25 C 5.804508 2.548234 2.357532 1.570006 0.000000 26 C 4.424776 3.442514 1.532392 2.406413 1.529309 27 C 4.089973 5.608007 4.546073 5.472146 6.218355 28 C 2.261192 4.948058 2.557035 4.238934 4.625028 29 C 2.602592 7.217998 4.978214 6.676923 7.031471 30 C 1.390059 6.311105 3.634452 5.552160 5.781035 31 C 1.297793 5.970885 2.528808 4.813142 4.674799 32 H 5.649682 4.832124 4.893535 4.991995 6.193901 33 H 9.136743 3.838663 6.771009 5.270385 6.100800 34 H 10.311885 6.767600 8.470108 7.347190 8.908451 35 H 10.102853 8.592122 9.502055 9.100422 10.547572 36 H 7.226111 3.652154 3.789387 2.741242 1.962869 37 H 5.996422 5.062394 5.369534 5.416513 6.511327 38 H 6.017883 6.674141 6.395893 6.889388 7.829795 39 H 4.315587 3.588433 2.976632 3.395934 4.363054 40 H 7.817928 1.097167 4.378720 2.135481 2.885758 41 H 6.760757 1.096076 3.742179 2.162632 2.686177 42 H 3.933605 4.132520 1.099060 2.673254 2.664574 43 H 6.364635 2.159720 2.829741 1.099026 2.180815 44 H 6.575968 2.553451 3.305733 2.219617 1.100335 45 H 4.460976 4.447376 2.212183 3.349416 2.174768 46 H 4.440044 3.483653 2.160589 2.866682 2.189703 47 H 2.134936 6.339854 2.791506 5.037234 4.667962 26 27 28 29 30 26 C 0.000000 27 C 5.359769 0.000000 28 C 3.500709 2.334781 0.000000 29 C 5.784047 2.384104 2.470403 0.000000 30 C 4.490441 2.720958 1.375011 1.477740 0.000000 31 C 3.350666 4.456174 2.196038 3.589056 2.136741 32 H 5.840162 2.187893 3.593850 4.410411 4.445876 33 H 6.599687 6.265140 6.944982 8.430335 8.142480 34 H 9.386652 7.417672 8.350804 9.500707 9.360801 35 H 10.510370 6.543108 8.313962 8.446826 8.906490 36 H 3.237556 7.977377 6.296500 8.737509 7.403894 37 H 6.114640 2.109337 3.918825 4.476859 4.699564 38 H 7.167993 2.029705 4.353189 3.876491 4.637955 39 H 3.852992 2.138953 2.074553 3.876558 3.314897 40 H 4.105569 6.696049 6.003262 8.305138 7.361209 41 H 3.316859 5.406453 4.854379 6.993413 6.165672 42 H 2.160476 5.387767 3.322170 5.629169 4.220843 43 H 3.174517 6.182455 4.911130 7.350434 6.185253 44 H 2.189540 6.690609 5.308845 7.626837 6.466509 45 H 1.092274 6.128703 4.083781 6.184522 4.826811 46 H 1.094134 4.885149 3.309476 5.404929 4.278501 47 H 3.421980 5.523233 3.226661 4.626005 3.201548 31 32 33 34 35 31 C 0.000000 32 H 5.654864 0.000000 33 H 8.682831 5.214895 0.000000 34 H 9.979946 5.234675 6.432049 0.000000 35 H 10.249225 4.836221 7.516251 3.783687 0.000000 36 H 5.977565 7.703873 7.323889 9.541852 11.713493 37 H 6.088765 1.012245 4.806571 5.671020 4.916297 38 H 6.467959 2.324786 6.233810 6.860502 5.119541 39 H 4.027906 2.001441 5.149540 6.496081 6.788591 40 H 6.868584 5.805766 4.058015 7.034839 9.228493 41 H 5.977566 4.927444 3.420632 7.399738 8.867337 42 H 2.704764 5.607049 7.612072 8.761347 10.016820 43 H 5.277485 5.480392 5.912451 7.155783 9.260361 44 H 5.519793 6.658309 5.692649 9.269035 10.931857 45 H 3.343201 6.807329 7.611647 10.417134 11.519835 46 H 3.605659 5.553664 6.067345 9.434554 10.281822 47 H 1.087320 6.597758 9.352946 10.647495 11.158996 36 37 38 39 40 36 H 0.000000 37 H 8.142641 0.000000 38 H 9.555368 1.743863 0.000000 39 H 6.009814 2.394801 3.578602 0.000000 40 H 3.430401 6.037039 7.689109 4.668477 0.000000 41 H 4.119445 4.954411 6.462344 3.607746 1.778294 42 H 3.528079 6.204340 7.229687 3.826978 4.789504 43 H 2.495458 6.040329 7.550537 4.073694 2.394192 44 H 2.319790 6.836585 8.182729 4.896447 2.675873 45 H 3.408481 7.085961 8.020026 4.807826 4.994268 46 H 4.077592 5.653314 6.622570 3.602918 4.250542 47 H 5.687006 7.074434 7.535584 4.900897 7.126551 41 42 43 44 45 41 H 0.000000 42 H 4.513033 0.000000 43 H 3.064757 2.796112 0.000000 44 H 2.383707 3.740817 2.904438 0.000000 45 H 4.307172 2.474957 3.950221 2.729316 0.000000 46 H 3.033040 3.059557 3.838188 2.423078 1.784877 47 H 6.408156 2.608411 5.375101 5.551469 3.114586 46 47 46 H 0.000000 47 H 3.908046 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.290716 -0.450274 0.938639 2 15 0 1.942317 2.529874 0.718732 3 15 0 4.038453 -1.372444 -1.344367 4 8 0 2.680511 1.081210 0.576309 5 8 0 3.478659 -1.274715 0.192418 6 8 0 0.568923 2.280295 -0.067223 7 8 0 0.988459 -0.633365 0.018423 8 8 0 1.392372 2.511958 2.245472 9 8 0 5.353438 -2.280147 -1.122520 10 8 0 4.679186 0.091149 -1.500357 11 8 0 -3.787615 4.067658 -1.179016 12 8 0 -1.907697 1.348707 -0.803422 13 8 0 2.214328 -0.760899 2.374788 14 8 0 2.814569 3.641745 0.313874 15 8 0 3.044275 -1.836919 -2.330109 16 8 0 -3.818522 -4.651392 0.705245 17 7 0 0.213956 -2.466665 1.145125 18 7 0 -3.623828 -0.267623 -0.715269 19 7 0 -1.595594 -1.228946 0.346254 20 7 0 -1.827147 -3.527217 0.990338 21 7 0 -4.911977 -2.120764 -0.659850 22 6 0 -0.578112 3.099656 0.235660 23 6 0 -3.321294 1.132896 -0.890667 24 6 0 -1.724700 2.768447 -0.695264 25 6 0 -3.079416 3.365248 -0.172300 26 6 0 -3.871672 2.100668 0.162293 27 6 0 -1.120912 -2.449271 0.839414 28 6 0 -2.905632 -1.255544 -0.077642 29 6 0 -3.174360 -3.627520 0.558288 30 6 0 -3.693992 -2.381567 -0.042792 31 6 0 -4.851114 -0.876329 -1.023093 32 1 0 0.675146 -1.559125 -0.037336 33 1 0 2.120388 2.500778 2.899261 34 1 0 4.964480 0.265668 -2.419261 35 1 0 5.127365 -3.215235 -0.945126 36 1 0 -3.317737 4.889844 -1.385422 37 1 0 0.849544 -1.704574 0.949108 38 1 0 0.593782 -3.361579 1.428670 39 1 0 -0.994695 -0.460316 0.062725 40 1 0 -0.319595 4.158820 0.112711 41 1 0 -0.862141 2.932895 1.281078 42 1 0 -3.704025 1.418121 -1.880666 43 1 0 -1.534473 3.172666 -1.699395 44 1 0 -2.921071 3.993455 0.717093 45 1 0 -4.946209 2.278379 0.079525 46 1 0 -3.640981 1.723167 1.162994 47 1 0 -5.629798 -0.304177 -1.521649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1541463 0.0948075 0.0678849 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4240.2879642650 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.53360337 A.U. after 14 cycles Convg = 0.2434D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.509055584 RMS 0.107911715 Step number 8 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.24D-01 RLast= 2.50D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00325 0.00537 0.01072 0.01343 0.01498 Eigenvalues --- 0.01980 0.02263 0.02294 0.02352 0.02389 Eigenvalues --- 0.02407 0.02532 0.02587 0.02747 0.02926 Eigenvalues --- 0.02986 0.03025 0.03280 0.03381 0.03426 Eigenvalues --- 0.03647 0.04496 0.04805 0.05002 0.05049 Eigenvalues --- 0.05247 0.05314 0.05323 0.05328 0.05432 Eigenvalues --- 0.05442 0.05464 0.05475 0.05516 0.05813 Eigenvalues --- 0.05921 0.06319 0.06639 0.07320 0.07801 Eigenvalues --- 0.08528 0.09041 0.10044 0.11784 0.11834 Eigenvalues --- 0.13527 0.13662 0.13776 0.14188 0.14449 Eigenvalues --- 0.14542 0.15031 0.15182 0.15651 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16165 0.16456 0.17157 0.17495 Eigenvalues --- 0.18944 0.19552 0.20678 0.21404 0.21466 Eigenvalues --- 0.21627 0.21738 0.21913 0.22388 0.23427 Eigenvalues --- 0.23592 0.24030 0.24770 0.24920 0.24948 Eigenvalues --- 0.24990 0.25018 0.25055 0.25487 0.25720 Eigenvalues --- 0.27232 0.27596 0.27825 0.33888 0.34050 Eigenvalues --- 0.34252 0.34272 0.34278 0.34372 0.34471 Eigenvalues --- 0.37257 0.38244 0.39663 0.39979 0.41535 Eigenvalues --- 0.44063 0.45289 0.48730 0.51073 0.51542 Eigenvalues --- 0.51714 0.54366 0.55681 0.56736 0.59686 Eigenvalues --- 0.59928 0.60704 0.60968 0.61807 0.64139 Eigenvalues --- 0.67313 0.73201 0.76794 0.76822 0.76992 Eigenvalues --- 0.80167 0.91384 0.92590 0.93802 0.94853 Eigenvalues --- 0.95584 0.96584 0.97650 0.98350 0.99927 Eigenvalues --- 1.00035 1.00209 1.03038 31.68601 33.45368 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.99829 -1.15261 0.15432 Cosine: 1.000 > 0.840 Length: 1.007 GDIIS step was calculated using 3 of the last 8 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.033 Iteration 1 RMS(Cart)= 0.16483440 RMS(Int)= 0.00257906 Iteration 2 RMS(Cart)= 0.00879180 RMS(Int)= 0.00004116 Iteration 3 RMS(Cart)= 0.00001793 RMS(Int)= 0.00004078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06384 -0.13616 0.00009 -0.00243 -0.00233 3.06151 R2 3.07495 -0.01032 0.00010 -0.00421 -0.00412 3.07083 R3 3.03311 0.03106 0.00013 -0.00370 -0.00357 3.02954 R4 2.78043 -0.00700 0.00002 -0.00045 -0.00044 2.78000 R5 3.08428 -0.04796 0.00011 -0.00223 -0.00212 3.08215 R6 3.02724 0.01070 0.00010 -0.00339 -0.00328 3.02395 R7 3.06677 -0.00361 0.00015 -0.00474 -0.00459 3.06219 R8 2.77796 -0.00176 0.00000 -0.00019 -0.00018 2.77777 R9 3.09629 0.00120 0.00014 -0.00442 -0.00428 3.09201 R10 3.04846 -0.00504 0.00013 -0.00440 -0.00427 3.04419 R11 3.03357 -0.00476 0.00012 -0.00415 -0.00403 3.02954 R12 2.78747 -0.00361 0.00000 -0.00035 -0.00034 2.78713 R13 2.72460 0.01829 0.00008 -0.00010 -0.00002 2.72458 R14 1.84991 0.00831 0.00006 -0.00357 -0.00351 1.84640 R15 1.84920 -0.00527 0.00005 -0.00234 -0.00229 1.84692 R16 1.84862 -0.00487 0.00005 -0.00232 -0.00227 1.84635 R17 1.84791 -0.00483 0.00005 -0.00232 -0.00227 1.84565 R18 2.67808 0.00004 -0.00001 0.00038 0.00036 2.67845 R19 1.83155 0.00063 -0.00000 0.00024 0.00024 1.83179 R20 2.70729 0.13799 0.00004 -0.00076 -0.00071 2.70658 R21 2.71283 0.18336 0.00006 -0.00439 -0.00432 2.70850 R22 2.30272 -0.00178 -0.00001 0.00039 0.00038 2.30310 R23 2.58805 -0.01023 0.00004 -0.00251 -0.00248 2.58557 R24 1.91150 -0.07444 0.00002 -0.00412 -0.00410 1.90740 R25 1.91370 -0.00136 0.00003 -0.00173 -0.00170 1.91200 R26 2.72785 0.11983 0.00006 -0.00345 -0.00339 2.72446 R27 2.60368 0.21330 0.00007 -0.00489 -0.00482 2.59887 R28 2.65337 0.00333 0.00003 -0.00169 -0.00165 2.65172 R29 2.64408 0.14833 0.00008 -0.00480 -0.00471 2.63937 R30 2.60247 0.08903 0.00003 -0.00261 -0.00258 2.59990 R31 1.91997 -0.00278 0.00004 -0.00160 -0.00156 1.91841 R32 2.45193 -0.06253 -0.00001 0.00074 0.00074 2.45266 R33 2.68029 -0.11436 0.00005 -0.00116 -0.00111 2.67918 R34 2.62683 -0.09089 0.00001 -0.00016 -0.00016 2.62667 R35 2.45247 -0.10983 -0.00002 0.00305 0.00304 2.45551 R36 2.86029 0.00066 -0.00001 0.00089 0.00089 2.86117 R37 2.07335 -0.00022 -0.00000 0.00003 0.00003 2.07337 R38 2.07128 -0.00076 -0.00001 -0.00002 -0.00003 2.07125 R39 2.89580 -0.00206 -0.00002 0.00226 0.00224 2.89804 R40 2.07692 -0.00004 0.00000 -0.00005 -0.00005 2.07688 R41 2.96688 -0.03787 -0.00000 -0.00140 -0.00141 2.96547 R42 2.07686 -0.00050 -0.00001 -0.00006 -0.00006 2.07679 R43 2.88997 -0.11396 -0.00005 0.00143 0.00137 2.89135 R44 2.07933 -0.00052 -0.00000 -0.00009 -0.00009 2.07924 R45 2.06410 0.00017 -0.00000 0.00004 0.00003 2.06413 R46 2.06761 0.00004 -0.00000 0.00002 0.00001 2.06763 R47 2.59839 0.12420 0.00004 -0.00165 -0.00163 2.59676 R48 2.79252 -0.05625 0.00002 -0.00127 -0.00126 2.79127 R49 2.05474 -0.00320 0.00002 -0.00147 -0.00144 2.05330 A1 1.77275 0.01895 0.00004 -0.00310 -0.00305 1.76970 A2 1.74639 -0.19294 -0.00016 0.01761 0.01744 1.76383 A3 2.01533 0.08658 0.00003 -0.00358 -0.00358 2.01175 A4 1.84586 -0.02741 -0.00000 -0.00425 -0.00425 1.84161 A5 1.95904 -0.01661 0.00004 -0.00397 -0.00395 1.95509 A6 2.08680 0.10369 0.00003 -0.00152 -0.00153 2.08527 A7 1.77896 -0.07086 -0.00014 0.01735 0.01720 1.79615 A8 1.79832 0.20995 0.00001 0.00460 0.00455 1.80286 A9 1.95944 -0.14070 0.00003 -0.00936 -0.00930 1.95014 A10 1.74094 -0.09767 -0.00010 0.00428 0.00412 1.74505 A11 2.08451 0.11094 0.00013 -0.00929 -0.00914 2.07538 A12 2.05841 0.00285 0.00003 -0.00259 -0.00257 2.05584 A13 1.75491 0.00061 -0.00004 0.00159 0.00155 1.75646 A14 1.74480 0.00204 -0.00001 0.00240 0.00239 1.74719 A15 1.99907 -0.00111 -0.00002 -0.00041 -0.00042 1.99865 A16 1.77319 0.00143 -0.00002 0.00136 0.00134 1.77453 A17 2.05345 -0.00102 0.00004 -0.00192 -0.00188 2.05156 A18 2.08423 -0.00116 0.00004 -0.00190 -0.00186 2.08236 A19 2.36054 0.12125 -0.00018 0.02629 0.02611 2.38665 A20 2.35998 -0.00483 -0.00001 -0.00189 -0.00190 2.35808 A21 2.08340 -0.05496 -0.00016 0.00629 0.00613 2.08953 A22 1.98254 0.07167 -0.00001 0.00643 0.00642 1.98896 A23 1.95687 0.00173 -0.00007 0.00281 0.00274 1.95961 A24 1.95456 0.00066 -0.00007 0.00250 0.00243 1.95699 A25 1.95032 0.00098 -0.00005 0.00262 0.00257 1.95288 A26 1.90653 -0.00100 0.00000 -0.00104 -0.00103 1.90550 A27 1.85391 -0.06742 0.00002 0.01027 0.01020 1.86411 A28 2.16472 0.05683 0.00004 0.00164 0.00153 2.16625 A29 2.02561 -0.02711 -0.00005 0.00297 0.00276 2.02837 A30 2.07644 -0.01899 -0.00006 0.00096 0.00075 2.07720 A31 2.26875 0.50906 0.00019 -0.01899 -0.01888 2.24987 A32 2.18604 -0.46983 -0.00024 0.01949 0.01924 2.20528 A33 1.81959 -0.04479 -0.00002 0.00171 0.00166 1.82124 A34 1.99804 -0.02305 -0.00001 0.00053 0.00049 1.99853 A35 2.16220 0.01626 0.00002 -0.00008 -0.00010 2.16211 A36 2.08440 0.02348 -0.00008 0.00351 0.00340 2.08780 A37 2.14162 0.02045 -0.00000 0.00081 0.00079 2.14241 A38 1.83699 -0.00263 -0.00003 0.00137 0.00134 1.83833 A39 1.92740 -0.01641 -0.00003 -0.00614 -0.00617 1.92124 A40 1.91518 -0.17233 -0.00005 -0.00060 -0.00066 1.91452 A41 1.89659 0.18016 0.00004 0.00361 0.00366 1.90024 A42 1.89738 0.03992 0.00009 -0.00083 -0.00076 1.89663 A43 1.93587 -0.03234 -0.00006 0.00269 0.00263 1.93850 A44 1.89105 -0.00243 0.00001 0.00138 0.00139 1.89244 A45 1.92362 0.37442 0.00031 -0.02553 -0.02521 1.89841 A46 1.78996 0.02331 0.00001 0.00480 0.00463 1.79458 A47 1.93839 -0.17231 -0.00012 0.00352 0.00341 1.94180 A48 2.04201 -0.35548 -0.00011 -0.00146 -0.00162 2.04039 A49 1.86320 -0.01535 -0.00004 0.01010 0.01002 1.87322 A50 1.90708 0.14024 -0.00005 0.00840 0.00830 1.91538 A51 1.93833 0.00552 0.00001 -0.01159 -0.01156 1.92677 A52 1.86611 -0.05598 -0.00001 0.00054 0.00049 1.86660 A53 1.89333 0.10862 0.00007 0.00127 0.00134 1.89467 A54 1.94507 0.10740 -0.00007 0.00894 0.00891 1.95398 A55 1.92872 -0.08387 0.00003 0.00125 0.00124 1.92996 A56 1.89007 -0.08161 -0.00003 -0.00036 -0.00041 1.88966 A57 1.96382 -0.06173 -0.00002 -0.00079 -0.00081 1.96301 A58 1.88218 -0.09513 -0.00004 0.00054 0.00052 1.88271 A59 1.94242 0.02400 0.00002 -0.00174 -0.00174 1.94068 A60 1.77783 0.12133 -0.00002 0.00403 0.00392 1.78175 A61 1.94130 -0.00471 0.00002 -0.00027 -0.00021 1.94109 A62 1.94959 0.01981 0.00004 -0.00132 -0.00125 1.94834 A63 1.75770 0.00453 -0.00007 0.00684 0.00666 1.76436 A64 1.98670 0.03048 0.00004 -0.00068 -0.00062 1.98608 A65 1.91222 -0.03221 -0.00002 -0.00164 -0.00164 1.91058 A66 1.93748 -0.07290 0.00002 0.00113 0.00117 1.93866 A67 1.95646 0.07130 0.00000 -0.00350 -0.00346 1.95300 A68 1.91013 0.00170 0.00003 -0.00175 -0.00175 1.90839 A69 2.00471 0.18142 0.00006 -0.00468 -0.00466 2.00005 A70 2.08749 -0.21741 -0.00008 0.00648 0.00637 2.09386 A71 2.19066 0.03708 0.00002 -0.00147 -0.00147 2.18919 A72 2.24522 0.25588 0.00007 -0.00550 -0.00543 2.23979 A73 1.87554 -0.11925 -0.00004 0.00223 0.00218 1.87772 A74 2.15726 -0.12819 -0.00003 0.00378 0.00375 2.16100 A75 2.12328 -0.00355 -0.00000 -0.00070 -0.00069 2.12259 A76 2.17927 0.00030 0.00002 -0.00088 -0.00085 2.17842 A77 1.98044 0.00202 -0.00002 0.00150 0.00145 1.98189 A78 1.91503 0.07278 0.00003 -0.00230 -0.00228 1.91275 A79 2.27426 -0.17011 -0.00009 0.00602 0.00597 2.28023 A80 2.09343 0.09837 0.00005 -0.00371 -0.00368 2.08976 A81 1.97722 0.09266 0.00003 -0.00318 -0.00317 1.97405 A82 2.09251 -0.04532 -0.00003 0.00290 0.00285 2.09536 A83 2.21345 -0.04751 -0.00001 0.00024 0.00020 2.21365 D1 2.95289 0.03927 0.00033 0.00370 0.00402 2.95691 D2 1.05858 0.11641 0.00037 0.00410 0.00448 1.06306 D3 -1.20615 0.07817 0.00043 -0.00522 -0.00479 -1.21094 D4 -0.99152 0.10445 -0.00009 -0.00564 -0.00572 -0.99724 D5 0.82480 -0.10450 -0.00026 0.01107 0.01080 0.83560 D6 3.12890 -0.00271 -0.00018 0.00268 0.00250 3.13140 D7 2.96060 -0.05288 -0.00001 -0.00849 -0.00852 2.95208 D8 1.12497 -0.00034 0.00001 -0.01007 -0.01004 1.11493 D9 -1.10482 -0.03403 -0.00008 0.00067 0.00060 -1.10422 D10 -0.96822 0.21851 0.00036 -0.01535 -0.01504 -0.98326 D11 0.83110 0.15134 0.00021 -0.00459 -0.00434 0.82676 D12 3.06361 0.21555 0.00027 -0.01032 -0.01004 3.05357 D13 2.72930 0.39170 0.00016 0.02370 0.02390 2.75320 D14 0.88490 0.21437 0.00021 0.01360 0.01378 0.89867 D15 -1.38401 0.21915 0.00017 0.01980 0.01995 -1.36406 D16 1.14441 0.01361 0.00020 -0.01145 -0.01127 1.13314 D17 2.97307 -0.03876 0.00003 0.00915 0.00919 2.98226 D18 -1.02447 0.02699 0.00013 -0.00129 -0.00116 -1.02562 D19 3.01743 0.00171 0.00002 0.00135 0.00136 3.01880 D20 1.20392 -0.00040 0.00005 -0.00100 -0.00095 1.20296 D21 -1.04645 0.00022 0.00003 -0.00014 -0.00011 -1.04657 D22 1.28091 -0.00021 0.00015 -0.00318 -0.00303 1.27788 D23 3.07146 0.00242 0.00012 0.00006 0.00019 3.07165 D24 -0.90188 0.00135 0.00018 -0.00275 -0.00256 -0.90444 D25 -3.00475 0.00144 0.00011 -0.00102 -0.00091 -3.00566 D26 1.47984 -0.00004 0.00016 -0.00360 -0.00344 1.47640 D27 -0.81129 0.00094 0.00010 -0.00076 -0.00066 -0.81195 D28 3.06235 0.07209 0.00058 -0.00741 -0.00683 3.05552 D29 0.97104 0.14240 0.00052 -0.00216 -0.00164 0.96940 D30 -1.09380 0.13857 0.00051 -0.00560 -0.00509 -1.09889 D31 -1.22822 0.03156 -0.00011 0.00460 0.00445 -1.22377 D32 3.10816 -0.02767 -0.00004 -0.00013 -0.00013 3.10803 D33 0.96409 -0.00370 -0.00008 0.00226 0.00218 0.96627 D34 -2.92791 0.19808 0.00016 0.03622 0.03638 -2.89153 D35 -0.74128 -0.01162 0.00019 0.02379 0.02404 -0.71724 D36 1.29409 0.08741 0.00009 0.03768 0.03777 1.33186 D37 2.49930 0.16452 -0.00054 -0.00724 -0.00779 2.49151 D38 0.37389 0.06542 -0.00045 -0.01164 -0.01214 0.36175 D39 -1.66097 0.13524 -0.00045 -0.01215 -0.01261 -1.67357 D40 -0.10879 0.03504 -0.00028 0.02300 0.02273 -0.08606 D41 3.00671 0.07894 -0.00031 0.03595 0.03566 3.04237 D42 -3.05414 -0.02547 0.00015 -0.01009 -0.00996 -3.06410 D43 0.06137 0.01843 0.00011 0.00285 0.00296 0.06433 D44 0.41969 0.21602 0.00012 0.02751 0.02767 0.44736 D45 -1.61521 0.14028 -0.00005 0.04146 0.04140 -1.57381 D46 2.52658 0.21157 0.00012 0.02336 0.02346 2.55005 D47 -2.88725 0.15491 -0.00056 0.04850 0.04797 -2.83928 D48 1.36103 0.07917 -0.00073 0.06245 0.06170 1.42273 D49 -0.78035 0.15045 -0.00056 0.04435 0.04376 -0.73659 D50 -0.23479 -0.00904 -0.00020 0.03680 0.03642 -0.19837 D51 3.01426 -0.08303 -0.00020 0.03121 0.03082 3.04507 D52 3.04593 0.08715 0.00039 0.01732 0.01774 3.06367 D53 0.01180 0.01316 0.00039 0.01173 0.01213 0.02393 D54 -3.03678 -0.04670 -0.00015 -0.02431 -0.02470 -3.06148 D55 0.10907 -0.00501 0.00033 -0.01333 -0.01318 0.09589 D56 -0.02567 -0.03724 -0.00066 -0.00995 -0.01058 -0.03625 D57 3.12018 0.00446 -0.00019 0.00103 0.00094 3.12112 D58 3.03900 0.10005 -0.00001 0.02251 0.02246 3.06146 D59 -0.07472 0.05735 0.00003 0.00855 0.00858 -0.06613 D60 0.19496 0.03386 0.00025 0.00700 0.00724 0.20220 D61 -2.91876 -0.00885 0.00029 -0.00696 -0.00663 -2.92540 D62 -3.03169 -0.09283 -0.00002 -0.00160 -0.00162 -3.03331 D63 -0.01324 -0.00203 -0.00002 0.00460 0.00460 -0.00864 D64 -0.17330 -0.03068 -0.00025 0.01253 0.01228 -0.16102 D65 2.84514 0.06011 -0.00025 0.01872 0.01850 2.86364 D66 -3.01739 -0.09012 0.00015 -0.02584 -0.02572 -3.04311 D67 0.09512 -0.03952 0.00012 -0.01143 -0.01132 0.08379 D68 3.13672 0.03954 0.00024 0.00484 0.00509 -3.14138 D69 -0.02528 -0.02392 -0.00023 0.00124 0.00099 -0.02430 D70 -0.01935 -0.03201 -0.00035 0.00392 0.00357 -0.01578 D71 -3.12771 -0.07250 -0.00029 0.00356 0.00325 -3.12446 D72 0.02786 0.04362 0.00063 0.00385 0.00444 0.03230 D73 -3.11834 -0.00149 0.00011 -0.00804 -0.00801 -3.12635 D74 0.81173 0.29445 0.00213 0.04041 0.04257 0.85430 D75 2.89037 0.29836 0.00208 0.03929 0.04133 2.93170 D76 -1.29037 0.21000 0.00202 0.04563 0.04765 -1.24272 D77 2.91373 0.09764 0.00211 0.03540 0.03754 2.95127 D78 -1.29082 0.10155 0.00205 0.03428 0.03630 -1.25452 D79 0.81163 0.01318 0.00199 0.04062 0.04261 0.85425 D80 -1.29197 0.10023 0.00214 0.03818 0.04035 -1.25162 D81 0.78668 0.10414 0.00208 0.03706 0.03911 0.82578 D82 2.88913 0.01577 0.00202 0.04340 0.04542 2.93455 D83 0.80781 -0.03881 0.00015 -0.02778 -0.02761 0.78021 D84 2.88201 -0.10850 0.00015 -0.02259 -0.02243 2.85958 D85 -1.25624 -0.10903 0.00019 -0.02660 -0.02637 -1.28261 D86 2.91472 0.24831 0.00048 -0.05717 -0.05670 2.85802 D87 -1.29427 0.17862 0.00048 -0.05197 -0.05153 -1.34579 D88 0.85067 0.17809 0.00052 -0.05598 -0.05547 0.79520 D89 -1.24988 0.08539 0.00030 -0.03795 -0.03765 -1.28752 D90 0.82432 0.01569 0.00030 -0.03276 -0.03247 0.79185 D91 2.96926 0.01516 0.00034 -0.03677 -0.03641 2.93284 D92 -1.87117 -0.03050 0.00059 -0.00634 -0.00574 -1.87691 D93 0.13968 -0.10000 0.00052 -0.00380 -0.00329 0.13639 D94 2.21909 -0.01088 0.00057 -0.00320 -0.00264 2.21646 D95 2.29085 -0.06526 0.00062 0.00221 0.00284 2.29370 D96 -1.98148 -0.13476 0.00055 0.00475 0.00529 -1.97619 D97 0.09794 -0.04565 0.00060 0.00535 0.00595 0.10388 D98 0.16584 0.02580 0.00065 -0.00476 -0.00411 0.16173 D99 2.17669 -0.04369 0.00058 -0.00222 -0.00166 2.17503 D100 -2.02708 0.04542 0.00063 -0.00162 -0.00101 -2.02809 D101 1.51458 0.01507 -0.00045 0.01851 0.01808 1.53266 D102 -0.59499 0.00993 -0.00046 0.01496 0.01450 -0.58048 D103 -2.73712 0.00976 -0.00051 0.01891 0.01838 -2.71873 D104 -0.55540 0.06587 -0.00039 0.01724 0.01688 -0.53853 D105 -2.66498 0.06072 -0.00040 0.01369 0.01330 -2.65167 D106 1.47608 0.06055 -0.00045 0.01764 0.01718 1.49326 D107 -2.62894 -0.00682 -0.00042 0.01586 0.01547 -2.61347 D108 1.54468 -0.01197 -0.00043 0.01231 0.01189 1.55657 D109 -0.59745 -0.01214 -0.00049 0.01627 0.01577 -0.58168 D110 0.00398 0.01025 -0.00005 -0.01015 -0.01020 -0.00621 D111 3.11633 0.04000 -0.00011 -0.00962 -0.00971 3.10662 D112 -3.03686 -0.08838 -0.00005 -0.01469 -0.01479 -3.05166 D113 0.07548 -0.05862 -0.00011 -0.01416 -0.01430 0.06118 D114 -0.11266 0.04212 -0.00034 0.00767 0.00734 -0.10532 D115 3.06504 -0.00077 -0.00027 0.00723 0.00695 3.07199 D116 3.05010 0.10801 0.00016 0.01140 0.01159 3.06170 D117 -0.05539 0.06512 0.00023 0.01096 0.01120 -0.04419 Item Value Threshold Converged? Maximum Force 0.509056 0.002500 NO RMS Force 0.107912 0.001667 NO Maximum Displacement 0.703848 0.010000 NO RMS Displacement 0.168245 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.022214 0.000000 3 P 3.014166 4.871315 0.000000 4 O 1.620081 1.631006 3.391473 0.000000 5 O 1.625014 4.132540 1.636221 2.511122 0.000000 6 O 3.432934 1.600208 5.213673 2.527303 4.636360 7 O 1.603163 3.423611 3.413275 2.488229 2.569950 8 O 3.388718 1.620439 5.915606 2.549844 4.800681 9 O 4.116103 6.156933 1.610914 4.609071 2.499081 10 O 3.452803 4.254959 1.603163 3.040643 2.483538 11 O 7.946343 6.226630 9.530566 7.347627 9.172918 12 O 4.969655 4.299992 6.638765 4.822432 6.162330 13 O 1.471111 3.711712 4.179731 2.612130 2.568523 14 O 4.168282 1.469933 5.376852 2.568365 4.930296 15 O 3.623717 5.433452 1.474883 4.130037 2.618223 16 O 7.287530 9.003031 8.832174 8.502289 8.044680 17 N 2.812089 4.979837 5.068626 4.166303 3.830911 18 N 6.196264 6.343642 7.873892 6.564883 7.326048 19 N 4.051374 5.005921 6.126498 4.802822 5.253410 20 N 5.030989 6.897361 6.855360 6.292549 5.888169 21 N 7.527943 8.297352 9.059247 8.254407 8.497716 22 C 4.688775 2.631942 6.640527 3.867735 6.014906 23 C 6.205227 5.677872 7.877189 6.207924 7.399397 24 C 5.471470 3.934584 7.150338 4.899641 6.703444 25 C 6.794873 5.180970 8.677265 6.278961 8.133031 26 C 6.869542 5.882618 8.883891 6.711528 8.239240 27 C 3.899114 5.601668 5.960193 5.051188 4.935816 28 C 5.379050 6.087887 7.212853 6.039696 6.500291 29 C 6.231511 7.809535 7.903927 7.365955 7.091672 30 C 6.323991 7.376984 8.009298 7.187158 7.311667 31 C 7.430705 7.744379 8.967093 7.910674 8.476302 32 H 2.190203 4.392806 3.602426 3.384272 2.818774 33 H 3.561564 2.186729 6.052450 2.778279 4.843895 34 H 4.347291 4.876772 2.166021 3.847662 3.375096 35 H 4.382484 6.761930 2.176088 5.164321 2.787028 36 H 8.143386 6.125038 9.618540 7.362133 9.325926 37 H 1.878392 4.014942 4.434763 3.162682 3.127380 38 H 3.217044 5.723789 5.205693 4.733217 3.928427 39 H 3.488266 4.066156 5.583402 3.977539 4.763475 40 H 5.416415 2.856452 7.186969 4.333407 6.655546 41 H 4.728682 2.898837 7.076194 4.092307 6.215541 42 H 6.940323 6.319387 8.284477 6.861332 8.003365 43 H 5.910606 4.259872 7.157536 5.200512 6.955126 44 H 6.989989 5.104935 9.085550 6.369935 8.414813 45 H 7.939670 6.949263 9.910626 7.802393 9.296043 46 H 6.533061 5.710850 8.830985 6.492170 8.000652 47 H 8.318735 8.373630 9.757810 8.667832 9.357530 6 7 8 9 10 6 O 0.000000 7 O 3.043042 0.000000 8 O 2.466904 3.923929 0.000000 9 O 6.707043 4.791208 7.072074 0.000000 10 O 4.856583 4.055185 5.525465 2.492032 0.000000 11 O 4.829579 6.936664 6.445756 11.129019 9.288898 12 O 2.746242 3.735214 4.628816 8.206515 6.769492 13 O 4.292376 2.656191 3.419158 4.931995 4.665180 14 O 2.644931 4.696170 2.647198 6.541858 4.340754 15 O 5.338102 3.334470 6.532578 2.639668 2.657149 16 O 8.092622 6.185849 8.711867 9.767870 9.991249 17 N 4.675268 2.308630 4.726670 6.046626 5.996281 18 N 4.913620 4.768223 6.379054 9.334524 8.395211 19 N 4.005717 2.796157 4.880423 7.448415 6.812423 20 N 6.191581 4.077935 6.602946 7.824829 7.937531 21 N 6.981713 6.095651 8.213163 10.354395 9.880912 22 C 1.441787 4.174635 2.892284 8.142065 6.278340 23 C 4.141465 4.877930 5.825427 9.426150 8.123315 24 C 2.422814 4.533537 4.308066 8.729750 6.959230 25 C 3.813843 5.866773 5.204134 10.245462 8.505602 26 C 4.472032 5.770309 5.724059 10.423252 8.983319 27 C 4.916728 2.907159 5.361342 7.065326 6.887415 28 C 4.868244 4.006843 5.995532 8.567212 7.911735 29 C 6.875120 5.072827 7.556952 8.949832 8.968564 30 C 6.214078 4.975942 7.224848 9.247770 8.890077 31 C 6.308926 5.963195 7.750375 10.378938 9.600805 32 H 3.945700 0.977075 4.778079 4.840290 4.566354 33 H 3.355840 4.434366 0.977346 7.029133 5.618868 34 H 5.351489 4.748937 6.270061 2.880903 0.976673 35 H 7.220335 4.958733 7.553935 0.977047 3.379988 36 H 4.844216 7.251552 6.446981 11.208421 9.216635 37 H 3.859099 1.600007 3.862156 5.508978 5.179645 38 H 5.582210 3.019211 5.433951 5.939789 6.286289 39 H 3.000671 2.220302 4.106643 6.999941 6.080497 40 H 2.085360 5.077676 3.213821 8.658144 6.593916 41 H 2.074272 4.339153 2.515245 8.509093 6.821077 42 H 4.728190 5.548871 6.659848 9.857093 8.487907 43 H 2.780666 4.949072 4.958418 8.757462 6.848303 44 H 3.981284 6.276435 4.883464 10.611519 8.816144 45 H 5.535521 6.799125 6.761138 11.455051 10.028986 46 H 4.468593 5.563032 5.274047 10.308375 8.991597 47 H 6.865744 6.835989 8.436900 11.210861 10.305924 11 12 13 14 15 11 O 0.000000 12 O 3.327541 0.000000 13 O 8.616165 5.707765 0.000000 14 O 6.747779 5.358516 4.895467 0.000000 15 O 9.114745 6.178963 4.890316 6.061640 0.000000 16 O 8.946768 6.412670 7.177133 10.439738 8.155825 17 N 7.872172 4.690664 2.585262 6.401590 5.031642 18 N 4.393043 2.336423 6.677397 7.557214 7.177061 19 N 5.852643 2.769126 4.321207 6.418236 5.714383 20 N 8.091498 5.119407 4.876770 8.345980 6.413223 21 N 6.387824 4.555420 7.818403 9.600523 8.220150 22 C 3.645250 2.420587 5.314597 3.422954 6.675081 23 C 3.006224 1.432260 6.814224 6.729225 7.278062 24 C 2.484330 1.433278 6.213681 4.712760 6.868244 25 C 1.417373 2.414165 7.338077 5.901633 8.379796 26 C 2.383478 2.319078 7.277281 6.861455 8.466455 27 C 7.241855 4.132292 3.870726 7.050155 5.629536 28 C 5.495154 2.831991 5.695117 7.436510 6.597580 29 C 7.915926 5.246563 6.205057 9.241126 7.269107 30 C 6.575147 4.154982 6.515196 8.751430 7.293895 31 C 5.146909 3.676835 7.859933 8.953619 8.141647 32 H 7.445956 4.140024 2.971175 5.668844 3.296107 33 H 7.392035 5.579552 3.327273 2.907186 6.856356 34 H 9.518023 7.159241 5.614790 4.783899 2.846737 35 H 11.548169 8.492340 5.046067 7.292007 2.854295 36 H 0.969341 3.853251 8.866528 6.437681 9.279434 37 H 7.531616 4.380054 1.844832 5.417248 4.571066 38 H 8.879372 5.688908 2.738409 7.100761 5.239345 39 H 5.343098 2.122309 3.979184 5.448397 5.256512 40 H 3.698230 3.349597 6.055722 3.165428 7.311032 41 H 4.018493 2.790161 5.050106 3.860212 7.198874 42 H 2.797983 2.097770 7.689044 7.233148 7.554142 43 H 2.477151 2.065101 6.838671 4.782220 6.789630 44 H 2.084974 3.211487 7.381922 5.745238 8.951135 45 H 2.473544 3.299134 8.320932 7.877892 9.424132 46 H 3.313544 2.665832 6.730590 6.806822 8.531193 47 H 4.892315 4.133310 8.814954 9.490711 8.883867 16 17 18 19 20 16 O 0.000000 17 N 4.611043 0.000000 18 N 4.610550 4.787540 0.000000 19 N 4.094348 2.326690 2.476111 0.000000 20 N 2.303686 2.308837 4.088008 2.395224 0.000000 21 N 3.080686 5.448072 2.255775 3.576840 3.772369 22 C 8.267526 5.402211 4.592455 4.253875 6.580423 23 C 6.013986 5.393834 1.441725 3.141893 5.217676 24 C 7.766278 5.705166 3.565677 4.014108 6.404059 25 C 8.069949 6.645039 3.710229 4.733822 7.005422 26 C 6.776996 6.088767 2.536035 3.952951 5.993517 27 C 3.485031 1.368227 3.659285 1.396694 1.297893 28 C 3.599280 3.557433 1.375262 1.375806 2.727809 29 C 1.218748 3.632231 3.617512 2.876763 1.417761 30 C 2.392198 4.087661 2.218459 2.425990 2.421876 31 C 4.283456 5.732403 1.403229 3.546219 4.497824 32 H 5.455818 1.881714 4.697695 2.630949 3.394960 33 H 9.249191 5.071412 7.253268 5.584219 7.077493 34 H 10.584164 6.791324 8.818567 7.432318 8.618337 35 H 9.371347 5.899606 9.393384 7.444181 7.521853 36 H 9.788779 8.378535 5.234199 6.491971 8.802276 37 H 5.529260 1.009355 4.971673 2.554409 3.240783 38 H 4.664856 1.011787 5.646199 3.237068 2.473914 39 H 5.092775 2.571970 2.742060 1.015176 3.307748 40 H 9.355208 6.421168 5.546532 5.350967 7.673416 41 H 7.958943 5.113913 4.595353 4.056780 6.259339 42 H 6.603476 6.275265 2.056770 4.040994 6.012515 43 H 8.450811 6.420375 4.147290 4.772634 7.140414 44 H 8.633354 6.946357 4.532250 5.237443 7.464791 45 H 7.105193 7.003535 2.996308 4.802365 6.643521 46 H 6.364360 5.546213 2.713993 3.572412 5.475939 47 H 5.214960 6.773976 2.162611 4.536627 5.581830 21 22 23 24 25 21 N 0.000000 22 C 6.781655 0.000000 23 C 3.633678 3.554219 0.000000 24 C 5.820975 1.514068 2.300588 0.000000 25 C 5.830299 2.555706 2.365501 1.569261 0.000000 26 C 4.457209 3.449351 1.533576 2.410212 1.530036 27 C 4.091743 5.377741 4.512315 5.337934 6.088942 28 C 2.258607 4.831275 2.541757 4.175416 4.572147 29 C 2.605489 7.061993 4.964992 6.597286 6.983467 30 C 1.389976 6.200565 3.628791 5.501023 5.759102 31 C 1.299401 5.946021 2.538899 4.821002 4.718137 32 H 5.683750 4.972673 5.083559 5.149657 6.399013 33 H 8.995110 3.852795 6.769558 5.283749 6.150376 34 H 10.322994 6.729400 8.488873 7.299879 8.860556 35 H 10.210171 8.631420 9.631760 9.149668 10.633065 36 H 7.294570 3.657269 3.808535 2.737348 1.962447 37 H 5.998797 4.729144 5.314165 5.219878 6.292917 38 H 6.028290 6.371422 6.352526 6.713701 7.650423 39 H 4.315830 3.353404 2.931491 3.243665 4.199233 40 H 7.769113 1.097180 4.376666 2.135343 2.875747 41 H 6.663191 1.096060 3.723078 2.164916 2.714759 42 H 3.945052 4.153697 1.099035 2.703146 2.700462 43 H 6.368763 2.161001 2.843562 1.098991 2.179829 44 H 6.587250 2.564678 3.308441 2.218764 1.100285 45 H 4.540862 4.455856 2.212826 3.349982 2.176266 46 H 4.439201 3.496922 2.160434 2.877827 2.187902 47 H 2.135846 6.359903 2.812468 5.079382 4.756704 26 27 28 29 30 26 C 0.000000 27 C 5.279012 0.000000 28 C 3.467148 2.331902 0.000000 29 C 5.768660 2.384435 2.466459 0.000000 30 C 4.488817 2.723005 1.374146 1.477075 0.000000 31 C 3.390779 4.455675 2.194754 3.591852 2.139015 32 H 6.092885 2.396406 3.764971 4.414603 4.508771 33 H 6.650354 5.877667 6.768637 8.133584 7.937720 34 H 9.405182 7.588377 8.440389 9.568819 9.416523 35 H 10.676676 6.903188 8.532271 8.646613 9.079934 36 H 3.238395 7.870624 6.273084 8.722604 7.416904 37 H 5.966471 2.107137 3.912389 4.479128 4.701547 38 H 7.056249 2.029509 4.351121 3.885937 4.645943 39 H 3.734948 2.135916 2.074638 3.874825 3.316911 40 H 4.095334 6.462837 5.892073 8.152511 7.258311 41 H 3.329932 5.092170 4.683753 6.778343 6.005582 42 H 2.167587 5.377601 3.322909 5.630299 4.227096 43 H 3.176955 6.082850 4.874906 7.295584 6.157733 44 H 2.189255 6.510992 5.229101 7.546324 6.419810 45 H 1.092292 6.082492 4.081287 6.216564 4.867767 46 H 1.094141 4.775050 3.248932 5.358131 4.245619 47 H 3.493630 5.521577 3.225101 4.628521 3.202940 31 32 33 34 35 31 C 0.000000 32 H 5.740030 0.000000 33 H 8.608623 5.247988 0.000000 34 H 9.988881 5.229919 6.416539 0.000000 35 H 10.354798 4.818188 7.514728 3.780965 0.000000 36 H 6.059762 7.851521 7.364897 9.394852 11.700476 37 H 6.085258 1.597808 4.205963 6.002221 5.510986 38 H 6.472536 2.452622 5.637765 7.106777 5.652554 39 H 4.025673 2.401462 4.878083 6.681698 7.121901 40 H 6.857429 5.932247 4.074921 6.968368 9.236209 41 H 5.925978 5.079608 3.446071 7.384576 8.935647 42 H 2.717657 5.737163 7.622408 8.738275 10.084598 43 H 5.302138 5.578806 5.911384 7.044958 9.236190 44 H 5.553176 6.881061 5.767020 9.227438 11.031739 45 H 3.420825 7.060258 7.675027 10.420143 11.687785 46 H 3.614404 5.863671 6.137267 9.514658 10.521427 47 H 1.086557 6.675650 9.333717 10.628068 11.226761 36 37 38 39 40 36 H 0.000000 37 H 7.937629 0.000000 38 H 9.390319 1.741606 0.000000 39 H 5.872139 2.385352 3.570585 0.000000 40 H 3.427897 5.689255 7.368439 4.443807 0.000000 41 H 4.154285 4.508713 6.060863 3.289183 1.779182 42 H 3.586582 6.184020 7.216381 3.812560 4.823757 43 H 2.490462 5.891004 7.412421 3.970378 2.409095 44 H 2.318405 6.541608 7.933468 4.686843 2.657113 45 H 3.407833 6.962514 7.942236 4.714392 4.984840 46 H 4.073320 5.474957 6.479430 3.464178 4.237685 47 H 5.821060 7.069084 7.538886 4.897198 7.165352 41 42 43 44 45 41 H 0.000000 42 H 4.522563 0.000000 43 H 3.070582 2.837647 0.000000 44 H 2.430292 3.773093 2.903718 0.000000 45 H 4.330408 2.473409 3.946811 2.734402 0.000000 46 H 3.046099 3.061486 3.847452 2.415501 1.783795 47 H 6.412992 2.626128 5.429866 5.638803 3.226907 46 47 46 H 0.000000 47 H 3.946769 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.322810 -0.549697 0.871678 2 15 0 1.830812 2.432191 0.863890 3 15 0 4.161609 -1.176357 -1.432951 4 8 0 2.624113 1.024996 0.638822 5 8 0 3.573893 -1.234583 0.092965 6 8 0 0.486246 2.223336 0.021758 7 8 0 1.053485 -0.764509 -0.083730 8 8 0 1.244614 2.293088 2.368166 9 8 0 5.528634 -2.010245 -1.257124 10 8 0 4.703933 0.331879 -1.468178 11 8 0 -3.804064 4.052362 -1.232330 12 8 0 -1.963045 1.311153 -0.821296 13 8 0 2.249966 -0.973695 2.278478 14 8 0 2.683565 3.591615 0.565140 15 8 0 3.215828 -1.627978 -2.470650 16 8 0 -3.668004 -4.693227 0.649379 17 7 0 0.131597 -2.210407 1.461997 18 7 0 -3.639430 -0.316147 -0.798904 19 7 0 -1.665759 -1.127019 0.457374 20 7 0 -1.795572 -3.430058 1.102557 21 7 0 -4.814062 -2.241811 -0.822944 22 6 0 -0.681541 3.009561 0.333001 23 6 0 -3.369196 1.088639 -0.978123 24 6 0 -1.781788 2.724561 -0.667315 25 6 0 -3.160827 3.315130 -0.206816 26 6 0 -3.982338 2.049684 0.047697 27 6 0 -1.156513 -2.304172 1.010307 28 6 0 -2.923926 -1.249269 -0.085684 29 6 0 -3.086444 -3.626777 0.550291 30 6 0 -3.637784 -2.423284 -0.104980 31 6 0 -4.800545 -0.997028 -1.195469 32 1 0 0.811450 -1.701670 -0.217240 33 1 0 1.953509 2.251734 3.039704 34 1 0 4.991231 0.594735 -2.363866 35 1 0 5.364867 -2.967953 -1.154178 36 1 0 -3.314986 4.874662 -1.388041 37 1 0 0.713618 -1.393734 1.347559 38 1 0 0.548919 -3.066490 1.803576 39 1 0 -1.098190 -0.316299 0.231140 40 1 0 -0.431952 4.076939 0.285946 41 1 0 -1.005891 2.774209 1.353175 42 1 0 -3.705348 1.360332 -1.988600 43 1 0 -1.533188 3.154166 -1.647835 44 1 0 -3.050647 3.917833 0.707098 45 1 0 -5.047816 2.235790 -0.104693 46 1 0 -3.823801 1.656203 1.056252 47 1 0 -5.565555 -0.480240 -1.768441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1568114 0.0926292 0.0685129 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4241.9050126982 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.57974988 A.U. after 13 cycles Convg = 0.9391D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.383063821 RMS 0.078826284 Step number 9 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.06D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00321 0.00542 0.01111 0.01344 0.01580 Eigenvalues --- 0.01958 0.02269 0.02309 0.02354 0.02394 Eigenvalues --- 0.02446 0.02482 0.02605 0.02722 0.02902 Eigenvalues --- 0.02998 0.03030 0.03323 0.03363 0.03607 Eigenvalues --- 0.03751 0.04471 0.04755 0.04819 0.05049 Eigenvalues --- 0.05216 0.05269 0.05322 0.05351 0.05427 Eigenvalues --- 0.05449 0.05465 0.05515 0.05804 0.05926 Eigenvalues --- 0.06375 0.06599 0.06704 0.07451 0.07960 Eigenvalues --- 0.08525 0.08954 0.10089 0.11749 0.11864 Eigenvalues --- 0.13431 0.13676 0.13840 0.14197 0.14493 Eigenvalues --- 0.14554 0.14946 0.15345 0.15408 0.15815 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16014 0.16273 0.17129 0.17423 0.18353 Eigenvalues --- 0.19337 0.19903 0.20717 0.21388 0.21479 Eigenvalues --- 0.21595 0.21680 0.21813 0.23426 0.23458 Eigenvalues --- 0.23615 0.23900 0.24715 0.24930 0.24963 Eigenvalues --- 0.24992 0.25007 0.25248 0.25632 0.27237 Eigenvalues --- 0.27628 0.27810 0.33888 0.34050 0.34251 Eigenvalues --- 0.34272 0.34278 0.34372 0.34471 0.37217 Eigenvalues --- 0.38269 0.39229 0.39898 0.41521 0.43951 Eigenvalues --- 0.44840 0.45794 0.48990 0.51076 0.51573 Eigenvalues --- 0.53674 0.54717 0.55803 0.57230 0.59679 Eigenvalues --- 0.59949 0.60913 0.61680 0.62666 0.65069 Eigenvalues --- 0.67559 0.73303 0.76794 0.76822 0.77502 Eigenvalues --- 0.80552 0.91375 0.92551 0.93802 0.94925 Eigenvalues --- 0.95585 0.96633 0.98219 0.98936 0.99938 Eigenvalues --- 1.00051 1.00311 1.03056 24.03577 64.56742 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.76944 -1.48600 -1.07405 -0.20939 Cosine: 0.952 > 0.710 Length: 0.823 GDIIS step was calculated using 4 of the last 9 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.071 Iteration 1 RMS(Cart)= 0.24050663 RMS(Int)= 0.00571245 Iteration 2 RMS(Cart)= 0.02402584 RMS(Int)= 0.00009690 Iteration 3 RMS(Cart)= 0.00014558 RMS(Int)= 0.00008740 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008740 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06151 -0.08978 0.00034 -0.00016 0.00018 3.06169 R2 3.07083 -0.00929 -0.00000 -0.00399 -0.00399 3.06684 R3 3.02954 -0.00074 0.00026 -0.00650 -0.00624 3.02330 R4 2.78000 -0.00407 0.00004 -0.00006 -0.00002 2.77998 R5 3.08215 -0.00677 0.00051 0.00080 0.00131 3.08347 R6 3.02395 0.03959 0.00020 -0.00302 -0.00281 3.02114 R7 3.06219 -0.00241 0.00024 -0.00431 -0.00407 3.05812 R8 2.77777 -0.00159 0.00001 0.00014 0.00015 2.77792 R9 3.09201 0.00209 0.00023 -0.00367 -0.00344 3.08857 R10 3.04419 -0.00368 0.00014 -0.00392 -0.00378 3.04040 R11 3.02954 -0.00334 0.00014 -0.00373 -0.00359 3.02595 R12 2.78713 -0.00330 -0.00001 -0.00012 -0.00013 2.78700 R13 2.72458 0.04400 0.00068 0.00265 0.00333 2.72791 R14 1.84640 0.00400 -0.00021 -0.00237 -0.00258 1.84382 R15 1.84692 -0.00408 -0.00001 -0.00208 -0.00209 1.84482 R16 1.84635 -0.00382 -0.00001 -0.00206 -0.00207 1.84428 R17 1.84565 -0.00384 -0.00000 -0.00207 -0.00208 1.84357 R18 2.67845 0.00001 -0.00002 0.00048 0.00046 2.67890 R19 1.83179 0.00058 0.00002 0.00022 0.00024 1.83202 R20 2.70658 0.13155 0.00011 -0.00233 -0.00217 2.70441 R21 2.70850 0.13917 -0.00053 -0.00758 -0.00813 2.70037 R22 2.30310 -0.00031 -0.00001 0.00067 0.00066 2.30376 R23 2.58557 -0.04719 -0.00019 -0.00390 -0.00409 2.58149 R24 1.90740 -0.05279 -0.00055 -0.00335 -0.00390 1.90351 R25 1.91200 -0.00157 -0.00007 -0.00128 -0.00135 1.91065 R26 2.72446 0.08469 -0.00038 -0.00218 -0.00256 2.72190 R27 2.59887 0.12564 -0.00062 -0.00523 -0.00583 2.59304 R28 2.65172 0.00570 -0.00008 -0.00145 -0.00155 2.65017 R29 2.63937 0.07759 -0.00045 -0.00663 -0.00707 2.63230 R30 2.59990 0.02829 -0.00034 -0.00437 -0.00469 2.59521 R31 1.91841 -0.00275 0.00002 -0.00131 -0.00129 1.91711 R32 2.45266 -0.04230 0.00008 0.00148 0.00155 2.45421 R33 2.67918 -0.08150 0.00025 0.00031 0.00054 2.67972 R34 2.62667 -0.06752 0.00013 0.00034 0.00046 2.62713 R35 2.45551 -0.07637 0.00042 0.00434 0.00474 2.46025 R36 2.86117 0.02871 0.00019 -0.00253 -0.00234 2.85884 R37 2.07337 -0.00025 -0.00000 0.00003 0.00002 2.07339 R38 2.07125 -0.00071 -0.00005 -0.00009 -0.00014 2.07111 R39 2.89804 -0.00381 0.00024 0.00346 0.00370 2.90174 R40 2.07688 -0.00025 -0.00000 -0.00019 -0.00019 2.07668 R41 2.96547 -0.02597 -0.00018 -0.00096 -0.00118 2.96429 R42 2.07679 -0.00051 -0.00005 -0.00012 -0.00016 2.07663 R43 2.89135 -0.09337 -0.00001 0.00442 0.00441 2.89576 R44 2.07924 -0.00032 -0.00003 -0.00001 -0.00004 2.07920 R45 2.06413 0.00005 0.00000 -0.00000 -0.00000 2.06413 R46 2.06763 0.00009 -0.00000 0.00005 0.00005 2.06768 R47 2.59676 0.08716 -0.00020 -0.00284 -0.00302 2.59374 R48 2.79127 -0.03767 0.00002 0.00077 0.00077 2.79204 R49 2.05330 -0.00272 -0.00005 -0.00134 -0.00139 2.05190 A1 1.76970 0.01351 -0.00055 0.00475 0.00419 1.77389 A2 1.76383 -0.06702 0.00275 0.03604 0.03884 1.80267 A3 2.01175 0.02094 -0.00076 0.00185 0.00124 2.01299 A4 1.84161 -0.02146 -0.00087 -0.00619 -0.00735 1.83426 A5 1.95509 -0.00879 -0.00052 0.00100 0.00020 1.95529 A6 2.08527 0.05223 0.00005 -0.03085 -0.03098 2.05429 A7 1.79615 0.08294 0.00320 0.03306 0.03625 1.83240 A8 1.80286 0.12775 0.00063 0.00225 0.00273 1.80559 A9 1.95014 -0.14162 -0.00170 -0.01349 -0.01514 1.93500 A10 1.74505 -0.04674 0.00027 0.00177 0.00188 1.74693 A11 2.07538 0.00188 -0.00138 -0.01302 -0.01437 2.06101 A12 2.05584 0.01031 -0.00024 -0.00355 -0.00385 2.05198 A13 1.75646 0.00056 -0.00004 0.00140 0.00136 1.75782 A14 1.74719 0.00139 0.00017 0.00161 0.00178 1.74897 A15 1.99865 -0.00093 -0.00016 -0.00063 -0.00079 1.99786 A16 1.77453 0.00141 0.00003 0.00153 0.00156 1.77609 A17 2.05156 -0.00078 0.00002 -0.00131 -0.00129 2.05027 A18 2.08236 -0.00103 -0.00000 -0.00168 -0.00168 2.08068 A19 2.38665 0.20281 0.00462 0.04217 0.04679 2.43344 A20 2.35808 -0.00493 -0.00034 -0.00306 -0.00339 2.35469 A21 2.08953 -0.13691 -0.00027 0.00771 0.00743 2.09697 A22 1.98896 0.00197 0.00096 -0.04213 -0.04117 1.94778 A23 1.95961 0.00159 -0.00003 0.00320 0.00318 1.96279 A24 1.95699 0.00048 -0.00005 0.00257 0.00251 1.95950 A25 1.95288 0.00082 0.00005 0.00276 0.00281 1.95570 A26 1.90550 -0.00074 -0.00011 -0.00086 -0.00097 1.90453 A27 1.86411 -0.05303 0.00182 0.01247 0.01405 1.87816 A28 2.16625 0.00158 0.00043 -0.02633 -0.02599 2.14026 A29 2.02837 0.00057 0.00026 0.01687 0.01704 2.04541 A30 2.07720 0.00341 -0.00011 0.01222 0.01202 2.08921 A31 2.24987 0.38306 -0.00281 -0.02072 -0.02353 2.22634 A32 2.20528 -0.34983 0.00266 0.02056 0.02320 2.22848 A33 1.82124 -0.03719 0.00022 -0.00057 -0.00036 1.82088 A34 1.99853 -0.01873 -0.00011 0.00234 0.00210 2.00062 A35 2.16211 0.01137 0.00015 -0.00091 -0.00096 2.16114 A36 2.08780 0.01865 0.00017 0.00611 0.00613 2.09393 A37 2.14241 0.00016 0.00008 -0.00236 -0.00235 2.14006 A38 1.83833 -0.00595 0.00015 0.00260 0.00270 1.84102 A39 1.92124 0.08246 -0.00073 -0.04062 -0.04141 1.87983 A40 1.91452 -0.15531 -0.00061 0.00427 0.00346 1.91797 A41 1.90024 0.09937 0.00083 0.01221 0.01312 1.91336 A42 1.89663 -0.04465 -0.00033 0.00523 0.00470 1.90133 A43 1.93850 0.00563 0.00061 0.01231 0.01293 1.95143 A44 1.89244 0.00774 0.00023 0.00728 0.00737 1.89981 A45 1.89841 0.28794 -0.00338 -0.02522 -0.02855 1.86987 A46 1.79458 0.01395 0.00077 0.00510 0.00567 1.80025 A47 1.94180 -0.12845 0.00022 -0.00178 -0.00150 1.94031 A48 2.04039 -0.25243 -0.00059 0.00562 0.00506 2.04545 A49 1.87322 -0.02705 0.00160 0.00947 0.01091 1.88414 A50 1.91538 0.10496 0.00130 0.00555 0.00671 1.92209 A51 1.92677 0.06915 -0.00150 -0.02568 -0.02709 1.89968 A52 1.86660 -0.05561 0.00002 -0.00223 -0.00219 1.86441 A53 1.89467 0.06540 0.00034 0.00385 0.00415 1.89883 A54 1.95398 0.05488 0.00121 0.02214 0.02340 1.97738 A55 1.92996 -0.08593 0.00020 -0.00031 -0.00036 1.92961 A56 1.88966 -0.04740 -0.00027 0.00226 0.00189 1.89155 A57 1.96301 -0.04422 -0.00025 -0.00191 -0.00215 1.96086 A58 1.88271 -0.09311 -0.00021 -0.00087 -0.00102 1.88168 A59 1.94068 0.02163 -0.00013 -0.00224 -0.00242 1.93826 A60 1.78175 0.10818 0.00051 0.00736 0.00766 1.78942 A61 1.94109 -0.01412 0.00006 -0.00044 -0.00029 1.94080 A62 1.94834 0.02492 0.00007 -0.00122 -0.00109 1.94725 A63 1.76436 -0.00855 0.00067 0.00501 0.00539 1.76976 A64 1.98608 0.02010 0.00012 -0.00010 0.00013 1.98621 A65 1.91058 -0.01432 -0.00040 -0.00175 -0.00211 1.90847 A66 1.93866 -0.05976 0.00029 0.00195 0.00229 1.94094 A67 1.95300 0.06597 -0.00055 -0.00354 -0.00398 1.94902 A68 1.90839 -0.00101 -0.00011 -0.00135 -0.00151 1.90688 A69 2.00005 0.07405 -0.00092 -0.01928 -0.02024 1.97981 A70 2.09386 -0.11723 0.00101 0.01953 0.02050 2.11436 A71 2.18919 0.04356 -0.00005 -0.00008 -0.00018 2.18901 A72 2.23979 0.16441 -0.00095 -0.00708 -0.00818 2.23161 A73 1.87772 -0.07235 0.00029 0.00620 0.00642 1.88415 A74 2.16100 -0.08630 0.00071 0.00325 0.00386 2.16487 A75 2.12259 0.00025 -0.00011 -0.00163 -0.00179 2.12080 A76 2.17842 0.00239 0.00001 -0.00180 -0.00183 2.17659 A77 1.98189 -0.00370 0.00007 0.00304 0.00296 1.98485 A78 1.91275 0.04630 -0.00030 -0.00532 -0.00561 1.90715 A79 2.28023 -0.11457 0.00074 0.00993 0.01068 2.29091 A80 2.08976 0.06900 -0.00046 -0.00438 -0.00488 2.08487 A81 1.97405 0.06813 -0.00044 -0.00319 -0.00370 1.97035 A82 2.09536 -0.03330 0.00034 0.00309 0.00343 2.09878 A83 2.21365 -0.03528 0.00010 0.00007 0.00016 2.21381 D1 2.95691 0.02477 0.00206 0.04913 0.05132 3.00823 D2 1.06306 0.06238 0.00236 0.04435 0.04671 1.10977 D3 -1.21094 0.03405 0.00065 0.05453 0.05505 -1.15589 D4 -0.99724 0.03292 -0.00201 -0.01003 -0.01201 -1.00925 D5 0.83560 -0.04064 0.00052 0.02861 0.02912 0.86472 D6 3.13140 0.00408 -0.00049 -0.01569 -0.01619 3.11521 D7 2.95208 -0.01041 -0.00158 0.04301 0.04159 2.99367 D8 1.11493 0.00391 -0.00170 0.02733 0.02587 1.14080 D9 -1.10422 -0.00472 -0.00020 0.05559 0.05498 -1.04923 D10 -0.98326 0.05973 -0.00300 -0.00833 -0.01145 -0.99471 D11 0.82676 0.07210 -0.00159 0.00411 0.00258 0.82934 D12 3.05357 0.08665 -0.00248 -0.00689 -0.00933 3.04424 D13 2.75320 0.27873 0.00467 0.03099 0.03578 2.78899 D14 0.89867 0.13664 0.00315 0.01983 0.02292 0.92159 D15 -1.36406 0.16196 0.00419 0.03196 0.03608 -1.32798 D16 1.13314 -0.05993 -0.00130 -0.01845 -0.01975 1.11339 D17 2.98226 0.04597 0.00231 0.01761 0.01994 3.00220 D18 -1.02562 0.01612 0.00056 -0.00048 0.00008 -1.02554 D19 3.01880 0.00131 0.00025 0.00098 0.00124 3.02003 D20 1.20296 -0.00062 0.00019 -0.00132 -0.00113 1.20183 D21 -1.04657 0.00020 0.00016 -0.00001 0.00014 -1.04642 D22 1.27788 0.00011 0.00049 -0.00189 -0.00140 1.27648 D23 3.07165 0.00205 0.00066 0.00052 0.00119 3.07283 D24 -0.90444 0.00133 0.00070 -0.00138 -0.00067 -0.90512 D25 -3.00566 0.00144 0.00048 -0.00012 0.00037 -3.00529 D26 1.47640 0.00018 0.00047 -0.00234 -0.00187 1.47453 D27 -0.81195 0.00073 0.00042 -0.00067 -0.00025 -0.81220 D28 3.05552 -0.06895 -0.00246 -0.03425 -0.03663 3.01890 D29 0.96940 0.03177 -0.00121 -0.01823 -0.01947 0.94993 D30 -1.09889 0.05408 -0.00164 -0.03679 -0.03848 -1.13737 D31 -1.22377 0.02980 0.00007 0.00609 0.00606 -1.21771 D32 3.10803 -0.02358 -0.00029 -0.00124 -0.00143 3.10660 D33 0.96627 -0.00609 -0.00015 0.00228 0.00213 0.96840 D34 -2.89153 0.11722 0.00684 0.02332 0.03027 -2.86126 D35 -0.71724 -0.02393 0.00483 0.01994 0.02496 -0.69228 D36 1.33186 0.04745 0.00686 0.02843 0.03529 1.36714 D37 2.49151 0.12747 -0.00387 0.00704 0.00320 2.49471 D38 0.36175 0.05457 -0.00447 -0.00336 -0.00797 0.35378 D39 -1.67357 0.10617 -0.00434 -0.00679 -0.01114 -1.68471 D40 -0.08606 0.01850 0.00267 -0.01409 -0.01142 -0.09749 D41 3.04237 0.04866 0.00482 -0.00056 0.00427 3.04663 D42 -3.06410 -0.02151 -0.00101 -0.03527 -0.03629 -3.10039 D43 0.06433 0.00865 0.00115 -0.02174 -0.02059 0.04373 D44 0.44736 0.16250 0.00366 0.05028 0.05390 0.50127 D45 -1.57381 0.09221 0.00555 0.05859 0.06420 -1.50961 D46 2.55005 0.15501 0.00296 0.03945 0.04236 2.59241 D47 -2.83928 0.11579 0.00418 0.04256 0.04673 -2.79255 D48 1.42273 0.04550 0.00607 0.05088 0.05703 1.47976 D49 -0.73659 0.10830 0.00348 0.03174 0.03519 -0.70141 D50 -0.19837 -0.00565 0.00562 0.02310 0.02871 -0.16967 D51 3.04507 -0.05998 0.00503 -0.00308 0.00205 3.04713 D52 3.06367 0.06306 0.00494 0.02764 0.03243 3.09610 D53 0.02393 0.00874 0.00435 0.00147 0.00578 0.02971 D54 -3.06148 -0.02699 -0.00544 0.00160 -0.00377 -3.06525 D55 0.09589 0.00114 -0.00083 0.00325 0.00248 0.09836 D56 -0.03625 -0.02711 -0.00532 -0.00652 -0.01179 -0.04804 D57 3.12112 0.00101 -0.00071 -0.00486 -0.00555 3.11557 D58 3.06146 0.07125 0.00376 0.04067 0.04427 3.10574 D59 -0.06613 0.04056 0.00145 0.02613 0.02762 -0.03851 D60 0.20220 0.02386 0.00299 0.00975 0.01270 0.21490 D61 -2.92540 -0.00683 0.00068 -0.00479 -0.00395 -2.92935 D62 -3.03331 -0.06957 0.00023 -0.04264 -0.04228 -3.07559 D63 -0.00864 -0.00304 0.00087 -0.01258 -0.01171 -0.02035 D64 -0.16102 -0.02530 0.00095 -0.01434 -0.01324 -0.17426 D65 2.86364 0.04124 0.00159 0.01571 0.01733 2.88097 D66 -3.04311 -0.06170 -0.00374 -0.02777 -0.03168 -3.07479 D67 0.08379 -0.02799 -0.00134 -0.01280 -0.01414 0.06965 D68 -3.14138 0.02832 0.00209 0.00338 0.00547 -3.13592 D69 -0.02430 -0.01667 -0.00092 -0.01349 -0.01451 -0.03881 D70 -0.01578 -0.02305 -0.00099 -0.00762 -0.00869 -0.02447 D71 -3.12446 -0.05158 -0.00049 -0.01593 -0.01658 -3.14104 D72 0.03230 0.03187 0.00393 0.00875 0.01272 0.04502 D73 -3.12635 0.00158 -0.00105 0.00699 0.00601 -3.12034 D74 0.85430 0.23756 0.01429 0.04260 0.05700 0.91130 D75 2.93170 0.24934 0.01411 0.03702 0.05093 2.98263 D76 -1.24272 0.16658 0.01472 0.05469 0.06933 -1.17339 D77 2.95127 0.06961 0.01290 0.02657 0.03965 2.99091 D78 -1.25452 0.08139 0.01272 0.02099 0.03358 -1.22094 D79 0.85425 -0.00137 0.01332 0.03866 0.05198 0.90622 D80 -1.25162 0.05438 0.01335 0.04623 0.05979 -1.19182 D81 0.82578 0.06616 0.01317 0.04065 0.05372 0.87951 D82 2.93455 -0.01660 0.01377 0.05832 0.07212 3.00667 D83 0.78021 -0.01891 -0.00348 -0.03295 -0.03637 0.74383 D84 2.85958 -0.08581 -0.00267 -0.02760 -0.03025 2.82933 D85 -1.28261 -0.08374 -0.00303 -0.03073 -0.03370 -1.31631 D86 2.85802 0.21274 -0.00748 -0.05771 -0.06519 2.79283 D87 -1.34579 0.14583 -0.00667 -0.05236 -0.05907 -1.40487 D88 0.79520 0.14790 -0.00703 -0.05549 -0.06252 0.73268 D89 -1.28752 0.07445 -0.00471 -0.03613 -0.04078 -1.32831 D90 0.79185 0.00755 -0.00390 -0.03077 -0.03466 0.75719 D91 2.93284 0.00962 -0.00426 -0.03391 -0.03811 2.89474 D92 -1.87691 -0.00487 0.00253 -0.01593 -0.01336 -1.89027 D93 0.13639 -0.07204 0.00245 -0.01366 -0.01120 0.12519 D94 2.21646 0.01157 0.00285 -0.01113 -0.00827 2.20819 D95 2.29370 -0.08661 0.00364 0.00395 0.00763 2.30133 D96 -1.97619 -0.15378 0.00356 0.00622 0.00979 -1.96640 D97 0.10388 -0.07017 0.00396 0.00875 0.01272 0.11660 D98 0.16173 0.01838 0.00280 -0.01145 -0.00869 0.15303 D99 2.17503 -0.04880 0.00273 -0.00918 -0.00654 2.16849 D100 -2.02809 0.03482 0.00312 -0.00665 -0.00360 -2.03169 D101 1.53266 0.00053 0.00026 0.02694 0.02723 1.55990 D102 -0.58048 0.00950 -0.00039 0.02331 0.02293 -0.55756 D103 -2.71873 0.00692 -0.00007 0.02616 0.02606 -2.69268 D104 -0.53853 0.03729 0.00039 0.02589 0.02638 -0.51215 D105 -2.65167 0.04625 -0.00026 0.02226 0.02207 -2.62960 D106 1.49326 0.04367 0.00006 0.02512 0.02520 1.51847 D107 -2.61347 -0.01949 -0.00000 0.02277 0.02284 -2.59063 D108 1.55657 -0.01053 -0.00065 0.01914 0.01853 1.57510 D109 -0.58168 -0.01311 -0.00033 0.02200 0.02166 -0.56002 D110 -0.00621 0.00771 -0.00228 0.00370 0.00151 -0.00471 D111 3.10662 0.02867 -0.00268 0.01127 0.00866 3.11528 D112 -3.05166 -0.06167 -0.00271 -0.02025 -0.02300 -3.07466 D113 0.06118 -0.04071 -0.00311 -0.01267 -0.01585 0.04533 D114 -0.10532 0.03053 -0.00062 0.01696 0.01638 -0.08894 D115 3.07199 0.00039 -0.00009 0.00792 0.00779 3.07978 D116 3.06170 0.07725 0.00250 0.03445 0.03709 3.09878 D117 -0.04419 0.04711 0.00303 0.02541 0.02851 -0.01568 Item Value Threshold Converged? Maximum Force 0.383064 0.002500 NO RMS Force 0.078826 0.001667 NO Maximum Displacement 1.075167 0.010000 NO RMS Displacement 0.254445 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.050160 0.000000 3 P 3.008418 4.879722 0.000000 4 O 1.620177 1.631701 3.396230 0.000000 5 O 1.622902 4.141669 1.634401 2.513858 0.000000 6 O 3.528927 1.598718 5.326298 2.562752 4.739620 7 O 1.599862 3.534881 3.406462 2.525043 2.558461 8 O 3.440535 1.618287 5.930508 2.551453 4.819540 9 O 4.112123 6.147707 1.608912 4.610538 2.497548 10 O 3.447641 4.239478 1.601264 3.044917 2.482534 11 O 8.057819 6.212895 9.593012 7.347136 9.267539 12 O 5.074982 4.248620 6.820570 4.820207 6.317070 13 O 1.471102 3.732320 4.175512 2.613228 2.566897 14 O 4.164529 1.470013 5.324226 2.555815 4.888097 15 O 3.616288 5.467640 1.474814 4.137713 2.615943 16 O 7.200384 8.741751 9.088258 8.321563 8.160342 17 N 3.081225 4.634522 5.810213 4.109065 4.445176 18 N 6.270173 6.251278 8.080275 6.525119 7.487818 19 N 4.233696 4.816528 6.571600 4.782761 5.609241 20 N 5.055887 6.617411 7.300421 6.161916 6.178692 21 N 7.489074 8.138061 9.207228 8.129583 8.574766 22 C 4.815470 2.637770 6.764544 3.908260 6.136317 23 C 6.323617 5.642263 8.059758 6.213456 7.565563 24 C 5.579910 3.907493 7.268964 4.905919 6.820567 25 C 6.967282 5.201367 8.819193 6.331874 8.297741 26 C 7.095630 5.920382 9.109244 6.801216 8.480772 27 C 4.035795 5.331560 6.491848 4.974468 5.335229 28 C 5.462440 5.935948 7.510689 5.983285 6.721726 29 C 6.190680 7.559114 8.202502 7.211389 7.257494 30 C 6.319651 7.188639 8.254629 7.071839 7.462167 31 C 7.438528 7.638438 9.104810 7.829370 8.569287 32 H 2.158897 4.492424 3.602863 3.402101 2.786661 33 H 3.589673 2.186087 6.030796 2.772838 4.828484 34 H 4.340929 4.861999 2.165378 3.851781 3.373702 35 H 4.380012 6.761454 2.175148 5.166456 2.786353 36 H 8.224302 6.100726 9.630571 7.339963 9.376140 37 H 2.387055 3.643946 5.294307 3.180059 3.918273 38 H 3.373978 5.318778 5.980486 4.605022 4.525796 39 H 3.730491 3.879840 6.057444 3.994671 5.155759 40 H 5.513655 2.859969 7.263312 4.356220 6.733070 41 H 4.892831 2.935015 7.224877 4.163734 6.368534 42 H 6.984267 6.266036 8.381123 6.817917 8.086763 43 H 5.924411 4.181705 7.175186 5.129931 6.972072 44 H 7.213999 5.171029 9.254230 6.471471 8.616850 45 H 8.162496 6.986951 10.117114 7.885617 9.529752 46 H 6.856203 5.804534 9.152615 6.661638 8.341365 47 H 8.321629 8.302521 9.843094 8.595967 9.418756 6 7 8 9 10 6 O 0.000000 7 O 3.256394 0.000000 8 O 2.466053 4.063324 0.000000 9 O 6.803928 4.776163 7.063820 0.000000 10 O 4.919583 4.064380 5.508024 2.490588 0.000000 11 O 4.795380 7.169808 6.523847 11.184649 9.245079 12 O 2.695467 3.976011 4.592444 8.389185 6.859575 13 O 4.354879 2.629054 3.464237 4.931944 4.668537 14 O 2.632451 4.777085 2.642319 6.462418 4.263524 15 O 5.488498 3.323239 6.581790 2.636840 2.654124 16 O 7.895887 6.139991 8.353008 10.095769 10.123834 17 N 4.426036 2.796998 4.080191 6.844163 6.476094 18 N 4.828078 4.931731 6.290917 9.565769 8.496534 19 N 3.844384 3.168991 4.573839 7.920094 7.091794 20 N 5.983052 4.202188 6.159308 8.340245 8.206411 21 N 6.849781 6.099503 8.041663 10.544263 9.934259 22 C 1.443548 4.441701 2.913724 8.246361 6.329974 23 C 4.099649 5.104058 5.824051 9.620759 8.206295 24 C 2.387647 4.781635 4.324122 8.838615 6.988708 25 C 3.807332 6.164812 5.300571 10.382857 8.543401 26 C 4.480567 6.107105 5.828024 10.659014 9.096090 27 C 4.711121 3.213962 4.902932 7.646393 7.221076 28 C 4.737103 4.197426 5.794267 8.898237 8.080337 29 C 6.682340 5.092769 7.205307 9.312237 9.130921 30 C 6.061201 5.035907 6.983340 9.539809 9.016443 31 C 6.215713 6.025604 7.659704 10.548208 9.648174 32 H 4.178509 0.975708 4.896535 4.816468 4.580644 33 H 3.356040 4.535015 0.976237 6.980344 5.575619 34 H 5.412984 4.759442 6.252379 2.879987 0.975574 35 H 7.333762 4.937084 7.558651 0.975949 3.378178 36 H 4.803192 7.460007 6.518155 11.205071 9.125415 37 H 3.581176 2.357881 3.127204 6.399497 5.757028 38 H 5.307196 3.357184 4.696639 6.808557 6.775557 39 H 2.832015 2.733092 3.793212 7.480072 6.388122 40 H 2.089366 5.317856 3.232779 8.705501 6.599447 41 H 2.085156 4.627939 2.574455 8.642002 6.898607 42 H 4.674164 5.680762 6.653988 9.965248 8.499418 43 H 2.705484 5.095208 4.935354 8.763350 6.783768 44 H 4.006793 6.622449 5.035622 10.772405 8.879798 45 H 5.537327 7.119263 6.884181 11.677082 10.117538 46 H 4.524749 5.991861 5.424916 10.645229 9.195031 47 H 6.801246 6.884436 8.406809 11.322497 10.314314 11 12 13 14 15 11 O 0.000000 12 O 3.327644 0.000000 13 O 8.748749 5.773614 0.000000 14 O 6.681363 5.294153 4.900350 0.000000 15 O 9.233829 6.431731 4.878748 6.040583 0.000000 16 O 8.958508 6.346912 6.949788 10.193564 8.530999 17 N 7.668061 4.588430 2.529364 6.083961 5.930802 18 N 4.428569 2.310283 6.705397 7.458997 7.462100 19 N 5.748392 2.697782 4.369847 6.234957 6.287721 20 N 8.015176 5.044001 4.707027 8.084069 7.008651 21 N 6.471130 4.514320 7.716139 9.448384 8.447773 22 C 3.661053 2.393136 5.416428 3.399525 6.855577 23 C 3.032122 1.431112 6.909167 6.673758 7.526148 24 C 2.482215 1.428977 6.306415 4.653510 7.050224 25 C 1.417614 2.408335 7.519956 5.872143 8.578119 26 C 2.384706 2.324990 7.508477 6.854239 8.746275 27 C 7.122499 4.053590 3.800906 6.798973 6.314691 28 C 5.475798 2.779591 5.693569 7.286714 7.000558 29 C 7.903218 5.178005 6.025259 9.005625 7.693538 30 C 6.596541 4.102086 6.417065 8.572284 7.643848 31 C 5.247474 3.653674 7.827625 8.847974 8.346370 32 H 7.783023 4.496481 2.885662 5.739268 3.320867 33 H 7.471290 5.545192 3.361012 2.903450 6.866210 34 H 9.446213 7.252120 5.616258 4.706621 2.845212 35 H 11.652695 8.712603 5.044011 7.221753 2.852924 36 H 0.969466 3.849531 8.972601 6.357217 9.349158 37 H 7.252899 4.241115 1.980096 5.085680 5.557558 38 H 8.676215 5.590431 2.485340 6.721691 6.189113 39 H 5.200995 2.048852 4.076085 5.267819 5.859569 40 H 3.716876 3.333503 6.136653 3.133263 7.449770 41 H 4.078969 2.741874 5.194953 3.869701 7.396500 42 H 2.861077 2.095644 7.718754 7.166395 7.708138 43 H 2.475234 2.064316 6.846414 4.676363 6.871945 44 H 2.083478 3.202812 7.625430 5.752528 9.171815 45 H 2.470057 3.300033 8.564657 7.866192 9.680272 46 H 3.308408 2.688422 7.059743 6.849834 8.902967 47 H 5.051347 4.129166 8.796147 9.418534 9.018015 16 17 18 19 20 16 O 0.000000 17 N 4.623700 0.000000 18 N 4.611551 4.763720 0.000000 19 N 4.090078 2.306513 2.466190 0.000000 20 N 2.303095 2.321187 4.084552 2.392479 0.000000 21 N 3.090102 5.448347 2.254377 3.571834 3.778701 22 C 8.070435 5.020588 4.530117 4.018560 6.318367 23 C 6.004772 5.321361 1.440367 3.099375 5.187605 24 C 7.680195 5.486137 3.547787 3.878437 6.269769 25 C 8.012547 6.383349 3.707883 4.580469 6.866897 26 C 6.756282 5.904112 2.540506 3.845629 5.906403 27 C 3.484556 1.366063 3.651301 1.392953 1.298715 28 C 3.595359 3.542547 1.372178 1.373326 2.724946 29 C 1.219098 3.640172 3.616266 2.872142 1.418045 30 C 2.391741 4.088399 2.219879 2.424888 2.424803 31 C 4.293291 5.722381 1.402410 3.539755 4.502575 32 H 5.550207 2.737669 5.020172 3.252729 3.748512 33 H 8.869661 4.409891 7.169007 5.292334 6.616603 34 H 10.765288 7.308709 8.929244 7.734853 8.935764 35 H 9.776262 6.814230 9.675683 7.988019 8.134925 36 H 9.779087 8.139472 5.262064 6.368306 8.699720 37 H 5.524405 1.007292 4.907842 2.502419 3.239350 38 H 4.710556 1.011072 5.641606 3.226981 2.509174 39 H 5.089204 2.544009 2.735300 1.014492 3.304605 40 H 9.157782 6.005033 5.497834 5.112438 7.397509 41 H 7.675833 4.566968 4.498239 3.712785 5.879243 42 H 6.623052 6.246957 2.063519 4.027890 6.018139 43 H 8.399051 6.260673 4.148163 4.681527 7.050498 44 H 8.528148 6.588337 4.513306 5.031351 7.259038 45 H 7.143510 6.849206 3.026292 4.726549 6.600706 46 H 6.296411 5.316772 2.697302 3.435676 5.341524 47 H 5.225448 6.761956 2.163350 4.529400 5.586101 21 22 23 24 25 21 N 0.000000 22 C 6.691893 0.000000 23 C 3.639322 3.542955 0.000000 24 C 5.799258 1.512832 2.308132 0.000000 25 C 5.851883 2.574153 2.374061 1.568636 0.000000 26 C 4.488634 3.466518 1.535535 2.418973 1.532370 27 C 4.093903 5.089495 4.469847 5.181110 5.912075 28 C 2.253032 4.685754 2.523322 4.102994 4.505630 29 C 2.612432 6.857412 4.948950 6.501350 6.906643 30 C 1.390218 6.055252 3.622645 5.440219 5.722368 31 C 1.301906 5.904125 2.551661 4.827527 4.765827 32 H 5.831197 5.281054 5.443524 5.482878 6.791060 33 H 8.819319 3.869487 6.771860 5.297076 6.249458 34 H 10.398913 6.776428 8.568539 7.321601 8.876209 35 H 10.453290 8.763402 9.872101 9.295204 10.817110 36 H 7.367167 3.672369 3.832291 2.731560 1.962108 37 H 5.964780 4.283534 5.195007 4.944571 5.962419 38 H 6.059497 5.967445 6.293098 6.490056 7.383676 39 H 4.314070 3.081111 2.883518 3.078975 4.009551 40 H 7.698970 1.097191 4.375670 2.137730 2.885182 41 H 6.528125 1.095985 3.701064 2.172972 2.774044 42 H 3.967094 4.163983 1.098934 2.729418 2.736767 43 H 6.370589 2.159591 2.859385 1.098904 2.180635 44 H 6.587951 2.594191 3.310055 2.217983 1.100264 45 H 4.627888 4.475961 2.214664 3.353085 2.179968 46 H 4.430235 3.526728 2.160629 2.898098 2.187160 47 H 2.137577 6.370380 2.838930 5.124969 4.858233 26 27 28 29 30 26 C 0.000000 27 C 5.159123 0.000000 28 C 3.426223 2.328235 0.000000 29 C 5.730253 2.383870 2.461959 0.000000 30 C 4.477079 2.725216 1.372550 1.477485 0.000000 31 C 3.437745 4.455115 2.191375 3.598665 2.143361 32 H 6.545586 3.011645 4.152101 4.609397 4.742697 33 H 6.763830 5.416093 6.572796 7.768322 7.692533 34 H 9.497595 7.960839 8.629949 9.774974 9.572906 35 H 10.965307 7.578892 8.925858 9.087813 9.436380 36 H 3.239724 7.724692 6.239918 8.688511 7.422765 37 H 5.721889 2.089165 3.863438 4.465948 4.672360 38 H 6.875123 2.037349 4.354287 3.923337 4.673052 39 H 3.603175 2.131375 2.075411 3.870925 3.318397 40 H 4.101460 6.159091 5.752332 7.946965 7.121630 41 H 3.370386 4.671264 4.469511 6.483705 5.791859 42 H 2.174137 5.372069 3.325232 5.643466 4.243322 43 H 3.183085 5.975562 4.833009 7.235435 6.126855 44 H 2.190522 6.261904 5.129280 7.420214 6.348275 45 H 1.092291 5.998872 4.075882 6.230766 4.904686 46 H 1.094169 4.611947 3.179072 5.274839 4.194306 47 H 3.577779 5.520164 3.221826 4.635159 3.206156 31 32 33 34 35 31 C 0.000000 32 H 5.945263 0.000000 33 H 8.517771 5.314141 0.000000 34 H 10.047390 5.255406 6.373611 0.000000 35 H 10.572293 4.784129 7.475336 3.779619 0.000000 36 H 6.152989 8.153493 7.434234 9.272998 11.743665 37 H 6.036185 2.642536 3.482575 6.598570 6.504824 38 H 6.489272 3.115028 4.845180 7.650910 6.669467 39 H 4.022540 3.112584 4.591382 7.008170 7.665103 40 H 6.838458 6.209287 4.084350 6.969056 9.310799 41 H 5.855285 5.400905 3.502286 7.454746 9.097041 42 H 2.739052 5.998458 7.615868 8.746695 10.233166 43 H 5.326692 5.815615 5.880769 6.974345 9.276130 44 H 5.588032 7.304541 5.924442 9.263826 11.239739 45 H 3.513234 7.503676 7.811761 10.481711 11.967887 46 H 3.625418 6.401494 6.302585 9.696144 10.913803 47 H 1.085821 6.850812 9.303166 10.639285 11.380286 36 37 38 39 40 36 H 0.000000 37 H 7.622635 0.000000 38 H 9.145880 1.745336 0.000000 39 H 5.709788 2.319448 3.546986 0.000000 40 H 3.449947 5.206225 6.917682 4.175276 0.000000 41 H 4.218383 3.886423 5.486816 2.900205 1.783841 42 H 3.651578 6.108415 7.207688 3.795757 4.858854 43 H 2.486067 5.679450 7.250534 3.860404 2.429567 44 H 2.316532 6.110949 7.556918 4.442284 2.663477 45 H 3.406260 6.740967 7.795503 4.607772 4.995842 46 H 4.068162 5.195577 6.245065 3.314731 4.241817 47 H 5.976661 7.016353 7.554169 4.893785 7.207809 41 42 43 44 45 41 H 0.000000 42 H 4.527753 0.000000 43 H 3.079958 2.876322 0.000000 44 H 2.520949 3.805126 2.905384 0.000000 45 H 4.386933 2.471488 3.943385 2.744288 0.000000 46 H 3.092619 3.062246 3.864137 2.407851 1.782865 47 H 6.410580 2.655160 5.488920 5.737594 3.360794 46 47 46 H 0.000000 47 H 3.992055 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.387012 -0.706837 0.736944 2 15 0 1.689394 2.246234 1.047061 3 15 0 4.408731 -0.920418 -1.480626 4 8 0 2.550382 0.904632 0.698849 5 8 0 3.742339 -1.191077 -0.012998 6 8 0 0.361286 2.125652 0.165307 7 8 0 1.209924 -0.981915 -0.311080 8 8 0 1.084252 1.934696 2.515258 9 8 0 5.836566 -1.639120 -1.297996 10 8 0 4.800179 0.625310 -1.333862 11 8 0 -3.774275 4.081672 -1.272326 12 8 0 -2.006985 1.298485 -0.820912 13 8 0 2.258861 -1.295028 2.079237 14 8 0 2.514969 3.452783 0.893435 15 8 0 3.573242 -1.346447 -2.618842 16 8 0 -3.609178 -4.688672 0.546644 17 7 0 -0.193565 -1.895654 1.929119 18 7 0 -3.634219 -0.334496 -0.972211 19 7 0 -1.833042 -1.004468 0.573426 20 7 0 -1.925321 -3.292317 1.267104 21 7 0 -4.684065 -2.323524 -1.126503 22 6 0 -0.815537 2.882772 0.519828 23 6 0 -3.390623 1.078164 -1.112608 24 6 0 -1.832266 2.696963 -0.584887 25 6 0 -3.245828 3.277754 -0.231130 26 6 0 -4.108160 2.015080 -0.130163 27 6 0 -1.356438 -2.124954 1.249945 28 6 0 -2.977847 -1.219240 -0.154119 29 6 0 -3.088165 -3.587095 0.510962 30 6 0 -3.612021 -2.432859 -0.248166 31 6 0 -4.694654 -1.079044 -1.508757 32 1 0 1.098644 -1.935698 -0.484058 33 1 0 1.780354 1.839736 3.193096 34 1 0 5.111306 1.005982 -2.176497 35 1 0 5.763786 -2.612348 -1.300440 36 1 0 -3.261039 4.901986 -1.331816 37 1 0 0.308773 -1.024746 1.867381 38 1 0 0.222733 -2.681072 2.410868 39 1 0 -1.290131 -0.160140 0.426617 40 1 0 -0.564705 3.948084 0.597429 41 1 0 -1.197759 2.537579 1.487263 42 1 0 -3.628107 1.361644 -2.147449 43 1 0 -1.484885 3.171958 -1.512948 44 1 0 -3.222652 3.828931 0.720841 45 1 0 -5.146450 2.223215 -0.397997 46 1 0 -4.074413 1.581985 0.874076 47 1 0 -5.404291 -0.611591 -2.184707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1602551 0.0881243 0.0683220 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4221.8163257759 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.62827532 A.U. after 14 cycles Convg = 0.5196D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.096110356 RMS 0.022696259 Step number 10 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.02D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00313 0.00557 0.01070 0.01344 0.01552 Eigenvalues --- 0.01956 0.02265 0.02304 0.02353 0.02398 Eigenvalues --- 0.02469 0.02524 0.02616 0.02729 0.02929 Eigenvalues --- 0.03016 0.03056 0.03331 0.03365 0.03584 Eigenvalues --- 0.03700 0.04391 0.04780 0.04992 0.05109 Eigenvalues --- 0.05314 0.05322 0.05358 0.05403 0.05439 Eigenvalues --- 0.05464 0.05512 0.05685 0.05776 0.06045 Eigenvalues --- 0.06424 0.06549 0.06659 0.07624 0.07964 Eigenvalues --- 0.08632 0.10168 0.11215 0.11577 0.12082 Eigenvalues --- 0.13662 0.13845 0.14016 0.14332 0.14503 Eigenvalues --- 0.14569 0.15321 0.15402 0.15768 0.15972 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16085 0.16971 0.17316 0.17633 0.18828 Eigenvalues --- 0.19593 0.20086 0.20723 0.21485 0.21633 Eigenvalues --- 0.21737 0.21805 0.23087 0.23452 0.23615 Eigenvalues --- 0.23805 0.24606 0.24945 0.24965 0.24987 Eigenvalues --- 0.24995 0.25205 0.25629 0.27252 0.27667 Eigenvalues --- 0.27752 0.33421 0.33891 0.34050 0.34251 Eigenvalues --- 0.34272 0.34278 0.34372 0.34471 0.37358 Eigenvalues --- 0.38322 0.39801 0.40207 0.41537 0.44077 Eigenvalues --- 0.45069 0.48750 0.51008 0.51093 0.51588 Eigenvalues --- 0.54402 0.55680 0.56420 0.58755 0.59938 Eigenvalues --- 0.60127 0.60941 0.61728 0.64187 0.67276 Eigenvalues --- 0.72031 0.74993 0.76795 0.76822 0.77435 Eigenvalues --- 0.81079 0.91589 0.92979 0.93818 0.95225 Eigenvalues --- 0.95710 0.97848 0.98375 0.99928 1.00037 Eigenvalues --- 1.00228 1.01112 1.03129 34.75856 57.35437 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.44896 0.29822 -0.76799 0.08090 -0.06009 Cosine: 0.933 > 0.670 Length: 1.003 GDIIS step was calculated using 5 of the last 10 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.158 Iteration 1 RMS(Cart)= 0.22106999 RMS(Int)= 0.00731951 Iteration 2 RMS(Cart)= 0.03512293 RMS(Int)= 0.00016622 Iteration 3 RMS(Cart)= 0.00053413 RMS(Int)= 0.00008365 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008365 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06169 -0.02236 -0.00010 -0.00369 -0.00379 3.05790 R2 3.06684 -0.00650 -0.00061 -0.00504 -0.00565 3.06119 R3 3.02330 -0.00076 -0.00069 -0.00507 -0.00575 3.01755 R4 2.77998 -0.00277 -0.00003 -0.00072 -0.00075 2.77923 R5 3.08347 0.00473 0.00002 -0.00399 -0.00397 3.07950 R6 3.02114 0.01951 -0.00042 -0.00382 -0.00424 3.01690 R7 3.05812 -0.00043 -0.00062 -0.00504 -0.00566 3.05246 R8 2.77792 -0.00110 -0.00000 -0.00033 -0.00033 2.77759 R9 3.08857 0.00204 -0.00055 -0.00451 -0.00506 3.08352 R10 3.04040 -0.00213 -0.00059 -0.00481 -0.00540 3.03500 R11 3.02595 -0.00178 -0.00055 -0.00451 -0.00507 3.02088 R12 2.78700 -0.00296 -0.00004 -0.00075 -0.00078 2.78621 R13 2.72791 0.02271 0.00037 -0.00150 -0.00114 2.72677 R14 1.84382 -0.00109 -0.00051 -0.00181 -0.00231 1.84151 R15 1.84482 -0.00293 -0.00033 -0.00270 -0.00303 1.84179 R16 1.84428 -0.00298 -0.00033 -0.00273 -0.00306 1.84122 R17 1.84357 -0.00297 -0.00033 -0.00274 -0.00307 1.84050 R18 2.67890 0.00018 0.00006 0.00046 0.00052 2.67943 R19 1.83202 0.00052 0.00004 0.00037 0.00041 1.83243 R20 2.70441 0.03837 -0.00020 -0.00319 -0.00330 2.70111 R21 2.70037 0.03716 -0.00105 -0.00299 -0.00399 2.69638 R22 2.30376 0.00032 0.00008 0.00056 0.00063 2.30439 R23 2.58149 -0.02196 -0.00053 -0.00226 -0.00278 2.57870 R24 1.90351 -0.01239 -0.00070 0.00029 -0.00042 1.90309 R25 1.91065 -0.00385 -0.00024 -0.00255 -0.00279 1.90786 R26 2.72190 0.02266 -0.00055 0.00144 0.00089 2.72279 R27 2.59304 0.02697 -0.00094 0.00039 -0.00051 2.59253 R28 2.65017 0.00113 -0.00025 -0.00157 -0.00184 2.64833 R29 2.63230 0.01236 -0.00098 -0.00251 -0.00349 2.62881 R30 2.59521 -0.00089 -0.00062 -0.00085 -0.00143 2.59378 R31 1.91711 -0.00375 -0.00021 -0.00275 -0.00296 1.91416 R32 2.45421 -0.00966 0.00019 0.00083 0.00099 2.45520 R33 2.67972 -0.02182 0.00000 -0.00241 -0.00244 2.67727 R34 2.62713 -0.01884 0.00005 -0.00144 -0.00140 2.62573 R35 2.46025 -0.01856 0.00066 0.00161 0.00222 2.46247 R36 2.85884 0.01757 -0.00005 0.00058 0.00053 2.85937 R37 2.07339 -0.00040 0.00000 -0.00017 -0.00017 2.07322 R38 2.07111 -0.00085 -0.00002 -0.00034 -0.00036 2.07075 R39 2.90174 -0.00280 0.00048 0.00242 0.00287 2.90461 R40 2.07668 -0.00032 -0.00002 -0.00024 -0.00025 2.07643 R41 2.96429 -0.00476 -0.00022 -0.00115 -0.00141 2.96289 R42 2.07663 -0.00044 -0.00002 -0.00017 -0.00020 2.07643 R43 2.89576 -0.02575 0.00044 0.00397 0.00436 2.90012 R44 2.07920 -0.00014 -0.00001 -0.00007 -0.00008 2.07912 R45 2.06413 -0.00014 0.00000 -0.00008 -0.00008 2.06405 R46 2.06768 0.00012 0.00000 0.00008 0.00009 2.06777 R47 2.59374 0.02306 -0.00040 0.00043 0.00009 2.59384 R48 2.79204 -0.01152 -0.00003 -0.00201 -0.00204 2.79001 R49 2.05190 -0.00233 -0.00022 -0.00214 -0.00236 2.04955 A1 1.77389 0.00333 -0.00009 0.00530 0.00519 1.77908 A2 1.80267 -0.00934 0.00475 -0.00255 0.00215 1.80482 A3 2.01299 -0.00523 -0.00038 0.00100 0.00062 2.01361 A4 1.83426 0.00261 -0.00103 0.01199 0.01091 1.84517 A5 1.95529 -0.00734 -0.00041 -0.00234 -0.00277 1.95252 A6 2.05429 0.01504 -0.00229 -0.01043 -0.01275 2.04154 A7 1.83240 0.04071 0.00466 -0.01431 -0.00971 1.82269 A8 1.80559 0.03016 0.00064 0.00341 0.00403 1.80962 A9 1.93500 -0.04376 -0.00216 0.00196 -0.00024 1.93476 A10 1.74693 0.00408 0.00055 0.01329 0.01382 1.76075 A11 2.06101 -0.02235 -0.00209 -0.00632 -0.00845 2.05256 A12 2.05198 0.00494 -0.00052 0.00186 0.00134 2.05332 A13 1.75782 0.00048 0.00021 0.00233 0.00253 1.76035 A14 1.74897 0.00127 0.00033 0.00345 0.00377 1.75274 A15 1.99786 -0.00040 -0.00011 -0.00026 -0.00037 1.99750 A16 1.77609 0.00102 0.00022 0.00208 0.00229 1.77838 A17 2.05027 -0.00087 -0.00023 -0.00302 -0.00325 2.04702 A18 2.08068 -0.00096 -0.00026 -0.00293 -0.00319 2.07749 A19 2.43344 0.08141 0.00639 -0.00309 0.00331 2.43675 A20 2.35469 -0.00329 -0.00044 -0.00283 -0.00327 2.35142 A21 2.09697 -0.03923 0.00094 0.02430 0.02524 2.12221 A22 1.94778 0.00414 -0.00225 -0.00418 -0.00642 1.94136 A23 1.96279 0.00120 0.00044 0.00382 0.00427 1.96705 A24 1.95950 0.00024 0.00036 0.00282 0.00318 1.96268 A25 1.95570 0.00065 0.00041 0.00326 0.00367 1.95937 A26 1.90453 -0.00056 -0.00016 -0.00138 -0.00154 1.90299 A27 1.87816 -0.01111 0.00212 0.01174 0.01353 1.89169 A28 2.14026 0.00348 -0.00165 0.00050 -0.00125 2.13900 A29 2.04541 0.00215 0.00149 0.00377 0.00517 2.05058 A30 2.08921 -0.00467 0.00092 -0.00713 -0.00631 2.08290 A31 2.22634 0.09611 -0.00378 -0.00574 -0.00961 2.21672 A32 2.22848 -0.08777 0.00379 0.00354 0.00721 2.23569 A33 1.82088 -0.00966 0.00016 -0.00016 0.00001 1.82090 A34 2.00062 -0.00375 0.00015 0.00461 0.00475 2.00537 A35 2.16114 0.00260 -0.00005 -0.00146 -0.00163 2.15952 A36 2.09393 0.00391 0.00076 0.00021 0.00086 2.09479 A37 2.14006 -0.00174 -0.00009 0.00020 0.00003 2.14009 A38 1.84102 -0.00262 0.00034 0.00056 0.00089 1.84192 A39 1.87983 0.02897 -0.00348 -0.03624 -0.03975 1.84008 A40 1.91797 -0.04518 0.00007 0.00635 0.00632 1.92430 A41 1.91336 0.02403 0.00135 0.00569 0.00709 1.92044 A42 1.90133 -0.02806 0.00010 0.00731 0.00727 1.90859 A43 1.95143 0.01561 0.00131 0.01079 0.01203 1.96347 A44 1.89981 0.00304 0.00066 0.00594 0.00642 1.90623 A45 1.86987 0.08018 -0.00479 -0.00508 -0.00978 1.86009 A46 1.80025 0.00299 0.00089 0.00454 0.00511 1.80536 A47 1.94031 -0.03796 0.00027 -0.01037 -0.01000 1.93030 A48 2.04545 -0.06736 0.00019 -0.00026 0.00005 2.04550 A49 1.88414 -0.00861 0.00188 0.00522 0.00696 1.89110 A50 1.92209 0.03095 0.00139 0.00443 0.00577 1.92786 A51 1.89968 0.02801 -0.00305 -0.01901 -0.02196 1.87772 A52 1.86441 -0.02036 -0.00011 -0.00131 -0.00147 1.86294 A53 1.89883 0.01683 0.00041 0.00213 0.00248 1.90130 A54 1.97738 0.01933 0.00260 0.01833 0.02104 1.99842 A55 1.92961 -0.03143 0.00008 -0.00378 -0.00396 1.92565 A56 1.89155 -0.01159 0.00005 0.00339 0.00337 1.89492 A57 1.96086 -0.01272 -0.00025 -0.00324 -0.00347 1.95740 A58 1.88168 -0.02980 -0.00007 -0.00122 -0.00117 1.88052 A59 1.93826 0.00672 -0.00033 -0.00234 -0.00275 1.93551 A60 1.78942 0.03330 0.00095 0.00605 0.00664 1.79605 A61 1.94080 -0.00528 -0.00003 0.00134 0.00146 1.94226 A62 1.94725 0.00867 -0.00017 -0.00008 -0.00016 1.94709 A63 1.76976 -0.00383 0.00103 0.01032 0.01084 1.78060 A64 1.98621 0.00523 -0.00002 -0.00080 -0.00063 1.98557 A65 1.90847 -0.00276 -0.00035 -0.00309 -0.00335 1.90512 A66 1.94094 -0.01613 0.00030 0.00079 0.00119 1.94213 A67 1.94902 0.01859 -0.00065 -0.00492 -0.00539 1.94363 A68 1.90688 -0.00042 -0.00027 -0.00187 -0.00224 1.90464 A69 1.97981 0.01444 -0.00204 0.00288 0.00084 1.98065 A70 2.11436 -0.02686 0.00220 0.00044 0.00264 2.11700 A71 2.18901 0.01240 -0.00013 -0.00332 -0.00348 2.18554 A72 2.23161 0.03991 -0.00125 0.00345 0.00192 2.23353 A73 1.88415 -0.01734 0.00071 0.00068 0.00129 1.88544 A74 2.16487 -0.02128 0.00074 -0.00206 -0.00147 2.16340 A75 2.12080 0.00011 -0.00020 -0.00114 -0.00134 2.11946 A76 2.17659 0.00094 -0.00019 -0.00161 -0.00180 2.17479 A77 1.98485 -0.00152 0.00034 0.00288 0.00318 1.98803 A78 1.90715 0.01152 -0.00065 -0.00069 -0.00132 1.90583 A79 2.29091 -0.02795 0.00141 0.00242 0.00374 2.29465 A80 2.08487 0.01659 -0.00074 -0.00146 -0.00221 2.08266 A81 1.97035 0.01772 -0.00061 -0.00000 -0.00063 1.96971 A82 2.09878 -0.00793 0.00054 0.00225 0.00276 2.10154 A83 2.21381 -0.00995 0.00006 -0.00201 -0.00197 2.21184 D1 3.00823 -0.00270 0.00418 -0.02655 -0.02234 2.98589 D2 1.10977 -0.00377 0.00394 -0.04030 -0.03637 1.07340 D3 -1.15589 -0.01221 0.00341 -0.02527 -0.02187 -1.17776 D4 -1.00925 -0.00115 -0.00171 0.00045 -0.00128 -1.01053 D5 0.86472 -0.00929 0.00308 0.00314 0.00624 0.87096 D6 3.11521 0.00682 -0.00098 -0.00285 -0.00382 3.11139 D7 2.99367 0.00293 0.00197 0.02471 0.02670 3.02037 D8 1.14080 0.00173 0.00073 0.01596 0.01670 1.15750 D9 -1.04923 -0.00128 0.00394 0.01640 0.02031 -1.02892 D10 -0.99471 -0.02750 -0.00293 -0.04242 -0.04537 -1.04007 D11 0.82934 0.00000 -0.00076 -0.03141 -0.03216 0.79719 D12 3.04424 0.00020 -0.00226 -0.02575 -0.02801 3.01624 D13 2.78899 0.07771 0.00519 0.00295 0.00810 2.79709 D14 0.92159 0.03319 0.00318 -0.00130 0.00186 0.92345 D15 -1.32798 0.03806 0.00482 -0.01060 -0.00574 -1.33371 D16 1.11339 -0.02671 -0.00263 0.00576 0.00311 1.11650 D17 3.00220 0.02582 0.00262 -0.00441 -0.00178 3.00042 D18 -1.02554 0.00323 -0.00001 -0.00054 -0.00054 -1.02609 D19 3.02003 0.00090 0.00023 0.00148 0.00171 3.02175 D20 1.20183 -0.00058 -0.00013 -0.00207 -0.00220 1.19963 D21 -1.04642 -0.00006 0.00003 -0.00076 -0.00074 -1.04716 D22 1.27648 0.00034 -0.00027 -0.00163 -0.00190 1.27458 D23 3.07283 0.00204 0.00018 0.00309 0.00328 3.07611 D24 -0.90512 0.00100 -0.00015 -0.00129 -0.00144 -0.90656 D25 -3.00529 0.00118 0.00002 0.00070 0.00073 -3.00456 D26 1.47453 0.00011 -0.00033 -0.00311 -0.00345 1.47108 D27 -0.81220 0.00109 -0.00002 0.00136 0.00134 -0.81086 D28 3.01890 -0.05468 -0.00429 -0.04786 -0.05215 2.96674 D29 0.94993 -0.01261 -0.00234 -0.03900 -0.04135 0.90859 D30 -1.13737 -0.00339 -0.00401 -0.05372 -0.05773 -1.19509 D31 -1.21771 0.00925 0.00080 0.00514 0.00576 -1.21195 D32 3.10660 -0.00694 -0.00016 0.00027 0.00027 3.10688 D33 0.96840 -0.00221 0.00031 0.00263 0.00295 0.97136 D34 -2.86126 0.02895 0.00618 0.02173 0.02803 -2.83322 D35 -0.69228 -0.00787 0.00444 0.02134 0.02598 -0.66630 D36 1.36714 0.01220 0.00668 0.02420 0.03086 1.39801 D37 2.49471 0.04248 -0.00090 0.01375 0.01285 2.50756 D38 0.35378 0.01521 -0.00221 0.00345 0.00109 0.35487 D39 -1.68471 0.03109 -0.00242 -0.00091 -0.00335 -1.68806 D40 -0.09749 0.00307 0.00157 -0.02352 -0.02195 -0.11944 D41 3.04663 0.01089 0.00412 -0.02579 -0.02167 3.02497 D42 -3.10039 -0.00451 -0.00359 0.00080 -0.00279 -3.10318 D43 0.04373 0.00331 -0.00104 -0.00147 -0.00251 0.04122 D44 0.50127 0.05057 0.00641 0.10323 0.10956 0.61082 D45 -1.50961 0.02886 0.00866 0.10126 0.11001 -1.39960 D46 2.59241 0.04514 0.00513 0.09100 0.09612 2.68852 D47 -2.79255 0.03651 0.00786 0.07937 0.08716 -2.70539 D48 1.47976 0.01480 0.01012 0.07740 0.08761 1.56737 D49 -0.70141 0.03109 0.00658 0.06714 0.07372 -0.62769 D50 -0.16967 0.00026 0.00603 0.00216 0.00826 -0.16140 D51 3.04713 -0.01707 0.00364 -0.02814 -0.02443 3.02269 D52 3.09610 0.01985 0.00446 0.02122 0.02568 3.12178 D53 0.02971 0.00252 0.00207 -0.00907 -0.00702 0.02269 D54 -3.06525 -0.00527 -0.00321 0.02889 0.02576 -3.03949 D55 0.09836 0.00193 -0.00114 0.01766 0.01656 0.11493 D56 -0.04804 -0.00718 -0.00245 0.00890 0.00646 -0.04158 D57 3.11557 0.00002 -0.00038 -0.00233 -0.00274 3.11283 D58 3.10574 0.02007 0.00558 0.01357 0.01913 3.12486 D59 -0.03851 0.01179 0.00286 0.01596 0.01884 -0.01967 D60 0.21490 0.00722 0.00200 -0.00160 0.00039 0.21529 D61 -2.92935 -0.00106 -0.00072 0.00079 0.00010 -2.92925 D62 -3.07559 -0.02104 -0.00299 -0.03780 -0.04077 -3.11636 D63 -0.02035 -0.00037 -0.00028 -0.00285 -0.00315 -0.02350 D64 -0.17426 -0.00888 0.00030 -0.02355 -0.02321 -0.19747 D65 2.88097 0.01179 0.00301 0.01139 0.01442 2.89539 D66 -3.07479 -0.01787 -0.00501 -0.01159 -0.01662 -3.09140 D67 0.06965 -0.00905 -0.00217 -0.01415 -0.01631 0.05335 D68 -3.13592 0.00740 0.00109 -0.00396 -0.00287 -3.13878 D69 -0.03881 -0.00363 -0.00103 -0.00091 -0.00195 -0.04075 D70 -0.02447 -0.00561 -0.00038 -0.00121 -0.00161 -0.02608 D71 -3.14104 -0.01379 -0.00087 -0.01451 -0.01542 3.12673 D72 0.04502 0.00820 0.00177 -0.00480 -0.00303 0.04199 D73 -3.12034 0.00050 -0.00046 0.00739 0.00694 -3.11340 D74 0.91130 0.06896 0.00885 -0.03180 -0.02280 0.88849 D75 2.98263 0.07445 0.00834 -0.03488 -0.02671 2.95592 D76 -1.17339 0.04983 0.01025 -0.02027 -0.01012 -1.18351 D77 2.99091 0.01589 0.00693 -0.04082 -0.03373 2.95719 D78 -1.22094 0.02137 0.00642 -0.04390 -0.03763 -1.25857 D79 0.90622 -0.00325 0.00833 -0.02930 -0.02104 0.88518 D80 -1.19182 0.01090 0.00862 -0.02173 -0.01287 -1.20469 D81 0.87951 0.01638 0.00811 -0.02481 -0.01678 0.86273 D82 3.00667 -0.00824 0.01002 -0.01021 -0.00018 3.00649 D83 0.74383 -0.00619 -0.00536 -0.03927 -0.04461 0.69923 D84 2.82933 -0.02531 -0.00438 -0.03231 -0.03671 2.79262 D85 -1.31631 -0.02427 -0.00500 -0.03760 -0.04253 -1.35884 D86 2.79283 0.05988 -0.01061 -0.04255 -0.05316 2.73967 D87 -1.40487 0.04076 -0.00962 -0.03558 -0.04526 -1.45013 D88 0.73268 0.04180 -0.01025 -0.04087 -0.05108 0.68160 D89 -1.32831 0.02187 -0.00677 -0.03176 -0.03847 -1.36678 D90 0.75719 0.00274 -0.00579 -0.02479 -0.03057 0.72661 D91 2.89474 0.00379 -0.00641 -0.03008 -0.03640 2.85834 D92 -1.89027 0.00214 -0.00105 -0.02558 -0.02655 -1.91682 D93 0.12519 -0.01960 -0.00072 -0.02504 -0.02573 0.09946 D94 2.20819 0.00705 -0.00039 -0.02105 -0.02141 2.18678 D95 2.30133 -0.03050 0.00123 -0.01202 -0.01073 2.29060 D96 -1.96640 -0.05223 0.00157 -0.01149 -0.00991 -1.97631 D97 0.11660 -0.02558 0.00189 -0.00749 -0.00559 0.11101 D98 0.15303 0.00518 -0.00060 -0.02206 -0.02271 0.13032 D99 2.16849 -0.01656 -0.00026 -0.02152 -0.02189 2.14660 D100 -2.03169 0.01010 0.00006 -0.01753 -0.01757 -2.04926 D101 1.55990 -0.00117 0.00346 0.03514 0.03868 1.59857 D102 -0.55756 0.00252 0.00276 0.02975 0.03253 -0.52502 D103 -2.69268 0.00140 0.00335 0.03510 0.03838 -2.65429 D104 -0.51215 0.00980 0.00332 0.03639 0.03988 -0.47227 D105 -2.62960 0.01349 0.00262 0.03100 0.03373 -2.59587 D106 1.51847 0.01237 0.00321 0.03635 0.03958 1.55804 D107 -2.59063 -0.00729 0.00290 0.03136 0.03438 -2.55625 D108 1.57510 -0.00360 0.00220 0.02597 0.02824 1.60334 D109 -0.56002 -0.00473 0.00279 0.03132 0.03409 -0.52593 D110 -0.00471 0.00158 -0.00113 0.00675 0.00565 0.00094 D111 3.11528 0.00790 -0.00066 0.01830 0.01761 3.13290 D112 -3.07466 -0.01819 -0.00326 -0.02239 -0.02560 -3.10026 D113 0.04533 -0.01186 -0.00279 -0.01084 -0.01363 0.03170 D114 -0.08894 0.01056 0.00171 0.03010 0.03181 -0.05713 D115 3.07978 0.00185 0.00117 0.01566 0.01683 3.09660 D116 3.09878 0.02203 0.00391 0.02691 0.03084 3.12962 D117 -0.01568 0.01332 0.00337 0.01247 0.01585 0.00017 Item Value Threshold Converged? Maximum Force 0.096110 0.002500 NO RMS Force 0.022696 0.001667 NO Maximum Displacement 1.073445 0.010000 NO RMS Displacement 0.247428 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.048164 0.000000 3 P 3.001144 4.870198 0.000000 4 O 1.618170 1.629600 3.395166 0.000000 5 O 1.619913 4.139735 1.631726 2.515287 0.000000 6 O 3.532260 1.596474 5.261266 2.549743 4.712201 7 O 1.596816 3.520479 3.414165 2.523231 2.564305 8 O 3.433427 1.615292 5.928314 2.551504 4.826638 9 O 4.107117 6.143408 1.606055 4.611124 2.495901 10 O 3.442847 4.234106 1.598583 3.047559 2.482329 11 O 8.017277 6.205847 9.357883 7.292773 9.143020 12 O 4.980887 4.170534 6.523786 4.693551 6.130825 13 O 1.470707 3.739444 4.167270 2.611685 2.561655 14 O 4.159863 1.469840 5.332427 2.553691 4.889224 15 O 3.608111 5.451868 1.474400 4.135284 2.612999 16 O 6.994659 8.592855 8.739541 8.128035 7.887250 17 N 3.463718 4.623474 6.265004 4.303268 4.909123 18 N 6.072602 6.137622 7.625152 6.328418 7.171401 19 N 4.247345 4.748944 6.514786 4.746484 5.604207 20 N 5.037443 6.519339 7.273411 6.101597 6.177184 21 N 7.198313 7.980632 8.618886 7.865119 8.139037 22 C 4.821086 2.654154 6.690791 3.906729 6.111140 23 C 6.195320 5.576602 7.681988 6.074656 7.324669 24 C 5.548560 3.882722 7.080472 4.848945 6.719872 25 C 6.939156 5.220731 8.619996 6.301964 8.199113 26 C 7.045900 5.939043 8.837708 6.754608 8.338605 27 C 4.126187 5.263088 6.592412 4.985823 5.457004 28 C 5.313989 5.825550 7.186900 5.827126 6.496410 29 C 6.021768 7.421907 7.914322 7.043581 7.036963 30 C 6.103429 7.050252 7.836370 6.867139 7.151322 31 C 7.161189 7.496304 8.501010 7.571895 8.135940 32 H 2.150926 4.474720 3.624747 3.398055 2.797206 33 H 3.578857 2.185030 6.052804 2.777760 4.848239 34 H 4.334443 4.852528 2.164209 3.852538 3.372537 35 H 4.376775 6.757521 2.173489 5.167357 2.785777 36 H 8.196346 6.093343 9.442336 7.296772 9.278632 37 H 2.950698 3.667845 5.879895 3.493180 4.523030 38 H 3.787285 5.298454 6.547352 4.811949 5.086112 39 H 3.800058 3.815644 6.081903 3.994563 5.216385 40 H 5.520513 2.873735 7.221868 4.360214 6.722728 41 H 4.907407 2.988172 7.170528 4.190766 6.363723 42 H 6.821138 6.177126 7.927853 6.642116 7.788494 43 H 5.883020 4.123439 6.966830 5.045970 6.851991 44 H 7.219168 5.240401 9.131693 6.493972 8.575771 45 H 8.101270 7.003784 9.802586 7.829209 9.362589 46 H 6.858364 5.881415 8.957150 6.678727 8.266567 47 H 8.019619 8.161360 9.158727 8.318509 8.933314 6 7 8 9 10 6 O 0.000000 7 O 3.243790 0.000000 8 O 2.476225 4.005056 0.000000 9 O 6.745827 4.781719 7.081300 0.000000 10 O 4.843389 4.070912 5.521564 2.488605 0.000000 11 O 4.767763 7.081134 6.596277 10.954370 8.998018 12 O 2.611277 3.835908 4.606124 8.107387 6.546395 13 O 4.395042 2.615926 3.477527 4.927019 4.665616 14 O 2.623676 4.781320 2.640635 6.467702 4.277997 15 O 5.411165 3.331684 6.555694 2.631414 2.648944 16 O 7.774239 5.857742 8.237693 9.752616 9.803364 17 N 4.426835 3.151578 3.874351 7.342632 6.838629 18 N 4.713929 4.635495 6.283648 9.123300 8.061661 19 N 3.782531 3.117671 4.493778 7.889173 7.015549 20 N 5.905856 4.124104 6.020447 8.346373 8.157996 21 N 6.708964 5.706777 7.993805 9.950399 9.393938 22 C 1.442947 4.400111 2.955858 8.186598 6.253691 23 C 4.022139 4.896979 5.866365 9.255797 7.832672 24 C 2.352298 4.716081 4.366782 8.660022 6.781070 25 C 3.789359 6.056652 5.399744 10.200833 8.348150 26 C 4.454635 5.941782 5.958466 10.410263 8.840435 27 C 4.658537 3.261877 4.760300 7.780435 7.279855 28 C 4.631491 3.946859 5.746562 8.594815 7.769844 29 C 6.568273 4.841664 7.092385 9.039497 8.859980 30 C 5.938378 4.717267 6.914118 9.132176 8.629083 31 C 6.081348 5.645959 7.646678 9.941972 9.084963 32 H 4.166730 0.974484 4.828903 4.834300 4.597836 33 H 3.363748 4.475307 0.974634 7.026016 5.621384 34 H 5.320265 4.765685 6.259294 2.878149 0.973952 35 H 7.283595 4.943957 7.572800 0.974331 3.375516 36 H 4.782067 7.402223 6.568857 11.017397 8.920252 37 H 3.614613 2.877300 2.870001 7.014025 6.241905 38 H 5.303963 3.727399 4.454304 7.443597 7.226346 39 H 2.779321 2.784361 3.683304 7.522291 6.378177 40 H 2.093271 5.294925 3.247211 8.672874 6.557051 41 H 2.089539 4.545043 2.670486 8.615127 6.861949 42 H 4.589355 5.470257 6.677600 9.511393 8.043359 43 H 2.665816 5.070619 4.938987 8.550264 6.531414 44 H 4.017465 6.522912 5.169078 10.675774 8.779008 45 H 5.505538 6.938130 7.026586 11.382666 9.821342 46 H 4.539823 5.842209 5.614361 10.483577 9.029469 47 H 6.667703 6.487487 8.416526 10.624054 9.673819 11 12 13 14 15 11 O 0.000000 12 O 3.335607 0.000000 13 O 8.806245 5.794529 0.000000 14 O 6.661346 5.195207 4.888933 0.000000 15 O 8.938814 6.082413 4.868420 6.053573 0.000000 16 O 8.955001 6.348280 6.833824 10.042504 8.118689 17 N 7.542938 4.631645 2.899760 6.070784 6.387181 18 N 4.470760 2.300899 6.655196 7.334855 6.908835 19 N 5.685220 2.732833 4.456924 6.164359 6.198115 20 N 7.955266 5.065998 4.734320 7.987778 6.959382 21 N 6.534804 4.499042 7.578155 9.282237 7.742124 22 C 3.668410 2.372770 5.474669 3.414253 6.749897 23 C 3.070284 1.429367 6.916651 6.593180 7.061364 24 C 2.478931 1.426864 6.359421 4.609763 6.822450 25 C 1.417891 2.404759 7.592401 5.891232 8.307123 26 C 2.385813 2.329570 7.593595 6.869547 8.372828 27 C 7.039995 4.086902 3.924507 6.731282 6.403806 28 C 5.468930 2.787567 5.669252 7.171558 6.603129 29 C 7.886204 5.183381 5.946217 8.867561 7.348507 30 C 6.611575 4.101784 6.328014 8.429835 7.139623 31 C 5.333171 3.632338 7.714810 8.693807 7.617441 32 H 7.691060 4.371085 2.856997 5.741184 3.349967 33 H 7.548288 5.553441 3.352979 2.904834 6.862633 34 H 9.138603 6.889830 5.611476 4.724732 2.841194 35 H 11.434258 8.449558 5.039791 7.225661 2.849083 36 H 0.969683 3.852996 9.022187 6.338298 9.119282 37 H 7.113714 4.288400 2.497984 5.099740 6.140396 38 H 8.545649 5.630967 2.876967 6.702417 6.762591 39 H 5.124127 2.096604 4.186134 5.199839 5.872785 40 H 3.746239 3.318971 6.175396 3.154599 7.387580 41 H 4.097686 2.734110 5.274714 3.934426 7.286147 42 H 2.938774 2.086997 7.690138 7.055311 7.169756 43 H 2.472140 2.064192 6.875632 4.580354 6.651753 44 H 2.081764 3.192581 7.718706 5.843868 8.969648 45 H 2.462819 3.298083 8.650656 7.878780 9.250914 46 H 3.299878 2.713283 7.200020 6.931532 8.592608 47 H 5.183855 4.102445 8.669708 9.261628 8.193831 16 17 18 19 20 16 O 0.000000 17 N 4.623079 0.000000 18 N 4.610566 4.763561 0.000000 19 N 4.084948 2.304366 2.466426 0.000000 20 N 2.301369 2.322068 4.084661 2.389137 0.000000 21 N 3.089963 5.450008 2.254042 3.569767 3.779336 22 C 7.976322 4.864293 4.493837 3.911021 6.199970 23 C 5.999139 5.306304 1.440838 3.089717 5.177738 24 C 7.651965 5.429769 3.542590 3.841232 6.229921 25 C 7.952303 6.199909 3.709774 4.462822 6.749677 26 C 6.705251 5.744359 2.542256 3.735552 5.800714 27 C 3.483778 1.364590 3.652858 1.391104 1.299237 28 C 3.593323 3.542072 1.371906 1.372572 2.724608 29 C 1.219433 3.639457 3.615104 2.866473 1.416753 30 C 2.389937 4.089895 2.220741 2.423321 2.425330 31 C 4.294003 5.723143 1.401436 3.538735 4.503420 32 H 5.219781 3.168294 4.704826 3.215900 3.676673 33 H 8.745467 4.206472 7.159214 5.217904 6.473680 34 H 10.414591 7.661449 8.435540 7.634737 8.873773 35 H 9.428505 7.352932 9.239307 7.974701 8.161931 36 H 9.765671 8.001025 5.297596 6.297866 8.629291 37 H 5.521814 1.007072 4.907313 2.500703 3.238615 38 H 4.716316 1.009594 5.643788 3.225149 2.515003 39 H 5.083112 2.540228 2.737888 1.012928 3.299989 40 H 9.062828 5.809960 5.479294 4.997408 7.263600 41 H 7.543451 4.265519 4.466481 3.526583 5.682359 42 H 6.640923 6.283836 2.068895 4.055832 6.046785 43 H 8.408795 6.287012 4.155528 4.701866 7.068788 44 H 8.407750 6.286897 4.493745 4.839778 7.056327 45 H 7.114826 6.690684 3.046393 4.628803 6.506083 46 H 6.195760 5.082727 2.679499 3.267658 5.170737 47 H 5.224040 6.762146 2.163115 4.528463 5.585411 21 22 23 24 25 21 N 0.000000 22 C 6.642235 0.000000 23 C 3.641044 3.538976 0.000000 24 C 5.791783 1.513111 2.316375 0.000000 25 C 5.863521 2.591426 2.387532 1.567892 0.000000 26 C 4.503003 3.492969 1.537056 2.426603 1.534675 27 C 4.096240 4.959764 4.458949 5.136025 5.771514 28 C 2.251409 4.613016 2.517507 4.080519 4.450469 29 C 2.612979 6.758741 4.941573 6.469966 6.833075 30 C 1.389478 5.982396 3.620292 5.421115 5.685112 31 C 1.303082 5.876592 2.555715 4.829039 4.806025 32 H 5.383577 5.235799 5.230534 5.422536 6.671365 33 H 8.764944 3.911370 6.812767 5.336568 6.356459 34 H 9.796663 6.675441 8.131947 7.069871 8.628816 35 H 9.849991 8.709061 9.518083 9.131460 10.640855 36 H 7.423273 3.671979 3.867219 2.724153 1.961491 37 H 5.965396 4.111001 5.180197 4.883194 5.766242 38 H 6.066206 5.804131 6.278991 6.430729 7.194324 39 H 4.314072 2.944680 2.877245 3.032346 3.872541 40 H 7.668882 1.097102 4.390236 2.143232 2.930013 41 H 6.480665 1.095794 3.710275 2.181560 2.802091 42 H 3.973160 4.168658 1.098799 2.747202 2.776260 43 H 6.376689 2.156897 2.870876 1.098800 2.182431 44 H 6.574950 2.621793 3.312855 2.218352 1.100222 45 H 4.676059 4.501966 2.215548 3.351807 2.182824 46 H 4.414641 3.578213 2.159534 2.923785 2.185384 47 H 2.136519 6.367301 2.848775 5.140312 4.944054 26 27 28 29 30 26 C 0.000000 27 C 5.032199 0.000000 28 C 3.372673 2.329576 0.000000 29 C 5.664456 2.383196 2.459470 0.000000 30 C 4.443564 2.727820 1.372600 1.476407 0.000000 31 C 3.481856 4.457264 2.190400 3.599347 2.144406 32 H 6.358528 3.096339 3.883569 4.320162 4.379388 33 H 6.905903 5.275613 6.525007 7.649280 7.619154 34 H 9.178159 8.006621 8.279123 9.476646 9.142859 35 H 10.719855 7.739257 8.630542 8.818313 9.027836 36 H 3.240843 7.631866 6.226172 8.662052 7.429836 37 H 5.557371 2.086939 3.862020 4.463258 4.672576 38 H 6.712364 2.037949 4.356137 3.928542 4.678823 39 H 3.482251 2.127467 2.073944 3.864688 3.317183 40 H 4.150848 6.009612 5.686039 7.846130 7.057140 41 H 3.421097 4.440447 4.369251 6.339341 5.696553 42 H 2.179569 5.405031 3.341867 5.664168 4.259606 43 H 3.182742 5.997379 4.843677 7.246522 6.137333 44 H 2.192414 6.027540 5.028441 7.282739 6.266189 45 H 1.092248 5.880553 4.040266 6.184266 4.894214 46 H 1.094215 4.415618 3.085665 5.155462 4.119028 47 H 3.665986 5.521435 3.220451 4.634097 3.205361 31 32 33 34 35 31 C 0.000000 32 H 5.523964 0.000000 33 H 8.499769 5.241658 0.000000 34 H 9.412026 5.275000 6.416424 0.000000 35 H 9.962141 4.803582 7.513604 3.776738 0.000000 36 H 6.230509 8.095551 7.487894 9.016192 11.568170 37 H 6.036269 3.195416 3.236714 7.068423 7.152016 38 H 6.494010 3.587864 4.590480 8.098342 7.361340 39 H 4.024127 3.186480 4.490208 6.979498 7.727130 40 H 6.836032 6.182054 4.101334 6.909395 9.281371 41 H 5.844857 5.303315 3.603019 7.392545 9.068198 42 H 2.733550 5.786673 7.632435 8.217016 9.793224 43 H 5.329797 5.806801 5.874800 6.674431 9.086445 44 H 5.617171 7.182588 6.074636 9.120005 11.140222 45 H 3.593225 7.296767 7.970462 10.111363 11.675840 46 H 3.649721 6.216497 6.511186 9.471501 10.748965 47 H 1.084573 6.410703 9.307093 9.911074 10.675469 36 37 38 39 40 36 H 0.000000 37 H 7.468370 0.000000 38 H 8.999688 1.740661 0.000000 39 H 5.625256 2.315663 3.542258 0.000000 40 H 3.469463 4.987241 6.708514 4.033208 0.000000 41 H 4.222725 3.541926 5.179354 2.656755 1.787700 42 H 3.729544 6.146881 7.248194 3.834348 4.887463 43 H 2.484778 5.706715 7.276211 3.886390 2.425540 44 H 2.314265 5.791178 7.242348 4.225197 2.732395 45 H 3.401961 6.576064 7.632387 4.499865 5.049084 46 H 4.059766 4.963025 6.005748 3.140800 4.311388 47 H 6.100507 7.016667 7.558131 4.897075 7.238358 41 42 43 44 45 41 H 0.000000 42 H 4.546166 0.000000 43 H 3.083713 2.898585 0.000000 44 H 2.551692 3.838846 2.913519 0.000000 45 H 4.445013 2.469077 3.927631 2.757613 0.000000 46 H 3.169636 3.061174 3.881724 2.397088 1.781450 47 H 6.439483 2.637402 5.491684 5.828613 3.500022 46 47 46 H 0.000000 47 H 4.064556 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.365968 -0.720891 0.767586 2 15 0 1.685335 2.231124 1.104701 3 15 0 4.197023 -0.946522 -1.599521 4 8 0 2.523053 0.888775 0.714925 5 8 0 3.653984 -1.211178 -0.083739 6 8 0 0.345763 2.128615 0.242281 7 8 0 1.099655 -1.000049 -0.164263 8 8 0 1.120619 1.912980 2.584245 9 8 0 5.631307 -1.666489 -1.537151 10 8 0 4.598668 0.597410 -1.497437 11 8 0 -3.705157 4.060607 -1.366761 12 8 0 -1.876970 1.316700 -0.861809 13 8 0 2.344470 -1.308186 2.115770 14 8 0 2.514313 3.432956 0.934928 15 8 0 3.270809 -1.376072 -2.663226 16 8 0 -3.400848 -4.674876 0.580232 17 7 0 -0.518723 -1.595711 2.473631 18 7 0 -3.393454 -0.392946 -1.129255 19 7 0 -1.878050 -0.888298 0.752614 20 7 0 -1.983833 -3.139617 1.545295 21 7 0 -4.286933 -2.448248 -1.370372 22 6 0 -0.836944 2.878137 0.590876 23 6 0 -3.218512 1.030882 -1.263883 24 6 0 -1.778747 2.712355 -0.581740 25 6 0 -3.237612 3.224456 -0.321454 26 6 0 -4.064858 1.932157 -0.350679 27 6 0 -1.492070 -1.937556 1.580411 28 6 0 -2.841829 -1.205847 -0.171639 29 6 0 -2.951562 -3.541285 0.591696 30 6 0 -3.383893 -2.458769 -0.314410 31 6 0 -4.296972 -1.221164 -1.808764 32 1 0 0.966468 -1.955546 -0.301763 33 1 0 1.830828 1.807463 3.243321 34 1 0 4.838632 0.974268 -2.362871 35 1 0 5.559934 -2.638176 -1.529969 36 1 0 -3.215378 4.897237 -1.345542 37 1 0 -0.055074 -0.701929 2.454244 38 1 0 -0.168811 -2.321451 3.082026 39 1 0 -1.367183 -0.017239 0.673271 40 1 0 -0.591246 3.940430 0.712522 41 1 0 -1.260990 2.496547 1.526472 42 1 0 -3.371798 1.300131 -2.318097 43 1 0 -1.380135 3.226548 -1.467220 44 1 0 -3.315008 3.732134 0.651563 45 1 0 -5.073887 2.115898 -0.726319 46 1 0 -4.129273 1.477599 0.642566 47 1 0 -4.904370 -0.825578 -2.615535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1548136 0.0917538 0.0725484 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4239.4173021376 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.63932606 A.U. after 14 cycles Convg = 0.4089D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024088966 RMS 0.005571151 Step number 11 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.70D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00324 0.00557 0.01115 0.01345 0.01633 Eigenvalues --- 0.02008 0.02268 0.02311 0.02351 0.02396 Eigenvalues --- 0.02463 0.02570 0.02615 0.02810 0.02981 Eigenvalues --- 0.03020 0.03271 0.03338 0.03462 0.03556 Eigenvalues --- 0.03692 0.04325 0.04746 0.05062 0.05111 Eigenvalues --- 0.05322 0.05372 0.05390 0.05447 0.05465 Eigenvalues --- 0.05512 0.05517 0.05675 0.05980 0.06088 Eigenvalues --- 0.06500 0.06521 0.06901 0.07792 0.08200 Eigenvalues --- 0.08840 0.11002 0.11384 0.11772 0.12244 Eigenvalues --- 0.13704 0.13983 0.14039 0.14489 0.14569 Eigenvalues --- 0.15143 0.15426 0.15665 0.15830 0.15929 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16054 Eigenvalues --- 0.16215 0.17276 0.17364 0.18004 0.19522 Eigenvalues --- 0.19927 0.20469 0.21476 0.21516 0.21669 Eigenvalues --- 0.21762 0.22676 0.23363 0.23588 0.23711 Eigenvalues --- 0.24393 0.24959 0.24973 0.24983 0.24991 Eigenvalues --- 0.25176 0.25629 0.27270 0.27688 0.27753 Eigenvalues --- 0.31633 0.33887 0.34049 0.34243 0.34272 Eigenvalues --- 0.34278 0.34371 0.34471 0.35661 0.37378 Eigenvalues --- 0.38375 0.39787 0.40119 0.41544 0.44070 Eigenvalues --- 0.45075 0.48765 0.50924 0.51085 0.51589 Eigenvalues --- 0.54399 0.55692 0.56523 0.59392 0.59932 Eigenvalues --- 0.60584 0.60937 0.61762 0.64165 0.67255 Eigenvalues --- 0.72848 0.76793 0.76821 0.76957 0.79271 Eigenvalues --- 0.85694 0.91591 0.93314 0.93815 0.95357 Eigenvalues --- 0.95767 0.98015 0.98428 0.99916 1.00040 Eigenvalues --- 1.00227 1.03017 1.10800 35.85554 58.48192 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.177 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23409 -0.26807 0.12203 -0.04836 -0.02287 DIIS coeff's: -0.01682 Cosine: 0.980 > 0.620 Length: 0.997 GDIIS step was calculated using 6 of the last 11 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.09101282 RMS(Int)= 0.00124780 Iteration 2 RMS(Cart)= 0.00345842 RMS(Int)= 0.00015070 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00015069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05790 -0.00888 -0.00028 0.00135 0.00108 3.05898 R2 3.06119 -0.00341 -0.00050 0.00077 0.00027 3.06146 R3 3.01755 0.00263 -0.00040 0.00309 0.00269 3.02024 R4 2.77923 -0.00004 -0.00006 0.00062 0.00055 2.77979 R5 3.07950 -0.00275 -0.00027 0.00239 0.00213 3.08163 R6 3.01690 0.00465 -0.00030 0.00279 0.00248 3.01938 R7 3.05246 0.00279 -0.00041 0.00474 0.00432 3.05678 R8 2.77759 -0.00067 -0.00003 -0.00009 -0.00012 2.77748 R9 3.08352 0.00293 -0.00036 0.00469 0.00433 3.08785 R10 3.03500 -0.00008 -0.00043 0.00280 0.00238 3.03738 R11 3.02088 0.00022 -0.00040 0.00284 0.00244 3.02332 R12 2.78621 -0.00202 -0.00008 -0.00070 -0.00079 2.78542 R13 2.72677 0.00703 0.00004 0.00661 0.00665 2.73342 R14 1.84151 -0.00000 -0.00022 0.00120 0.00098 1.84249 R15 1.84179 -0.00136 -0.00027 0.00061 0.00034 1.84213 R16 1.84122 -0.00167 -0.00027 0.00037 0.00010 1.84132 R17 1.84050 -0.00171 -0.00027 0.00034 0.00007 1.84057 R18 2.67943 0.00072 0.00004 0.00074 0.00078 2.68020 R19 1.83243 0.00035 0.00004 0.00020 0.00024 1.83267 R20 2.70111 0.00827 -0.00030 0.00009 -0.00023 2.70089 R21 2.69638 0.01022 -0.00042 0.00121 0.00062 2.69700 R22 2.30439 -0.00009 0.00005 -0.00021 -0.00016 2.30423 R23 2.57870 -0.00317 -0.00026 0.00120 0.00094 2.57964 R24 1.90309 -0.00206 -0.00007 0.00061 0.00054 1.90363 R25 1.90786 -0.00192 -0.00028 -0.00031 -0.00060 1.90726 R26 2.72279 0.00772 0.00008 0.00338 0.00346 2.72625 R27 2.59253 0.00947 -0.00008 0.00207 0.00201 2.59453 R28 2.64833 -0.00055 -0.00018 -0.00038 -0.00059 2.64774 R29 2.62881 0.00479 -0.00034 0.00075 0.00040 2.62920 R30 2.59378 0.00103 -0.00015 -0.00008 -0.00023 2.59355 R31 1.91416 -0.00289 -0.00028 -0.00113 -0.00141 1.91275 R32 2.45520 -0.00282 0.00010 -0.00016 -0.00007 2.45514 R33 2.67727 -0.00515 -0.00018 0.00216 0.00198 2.67925 R34 2.62573 -0.00537 -0.00012 -0.00007 -0.00018 2.62555 R35 2.46247 -0.00489 0.00025 0.00005 0.00027 2.46274 R36 2.85937 0.00859 0.00015 0.00967 0.00982 2.86918 R37 2.07322 -0.00044 -0.00002 -0.00063 -0.00066 2.07257 R38 2.07075 -0.00060 -0.00005 -0.00092 -0.00097 2.06978 R39 2.90461 -0.00107 0.00030 -0.00071 -0.00025 2.90437 R40 2.07643 -0.00040 -0.00003 -0.00064 -0.00067 2.07576 R41 2.96289 -0.00186 -0.00017 -0.00177 -0.00203 2.96085 R42 2.07643 -0.00043 -0.00003 -0.00072 -0.00075 2.07568 R43 2.90012 -0.00595 0.00040 -0.00130 -0.00078 2.89933 R44 2.07912 0.00002 -0.00001 0.00010 0.00008 2.07920 R45 2.06405 -0.00025 -0.00001 -0.00043 -0.00044 2.06361 R46 2.06777 0.00019 0.00001 0.00031 0.00032 2.06809 R47 2.59384 0.00673 0.00002 0.00067 0.00073 2.59457 R48 2.79001 -0.00430 -0.00021 -0.00056 -0.00076 2.78924 R49 2.04955 -0.00157 -0.00023 -0.00087 -0.00110 2.04845 A1 1.77908 0.00138 0.00040 0.00012 0.00053 1.77961 A2 1.80482 -0.00921 0.00017 -0.00899 -0.00884 1.79599 A3 2.01361 -0.00090 -0.00014 -0.00245 -0.00261 2.01100 A4 1.84517 0.00237 0.00119 0.00395 0.00513 1.85030 A5 1.95252 -0.00158 -0.00042 0.00499 0.00456 1.95707 A6 2.04154 0.00717 -0.00090 0.00193 0.00098 2.04252 A7 1.82269 0.00429 -0.00099 0.00067 -0.00034 1.82236 A8 1.80962 0.00636 0.00051 -0.00356 -0.00305 1.80657 A9 1.93476 -0.00711 -0.00014 0.00365 0.00350 1.93826 A10 1.76075 -0.00046 0.00159 -0.00551 -0.00393 1.75681 A11 2.05256 -0.00242 -0.00103 0.00146 0.00042 2.05298 A12 2.05332 0.00121 0.00020 0.00213 0.00233 2.05565 A13 1.76035 0.00015 0.00022 -0.00047 -0.00025 1.76011 A14 1.75274 0.00078 0.00040 0.00087 0.00127 1.75401 A15 1.99750 0.00012 -0.00007 0.00075 0.00068 1.99817 A16 1.77838 0.00061 0.00022 0.00038 0.00059 1.77898 A17 2.04702 -0.00056 -0.00030 -0.00044 -0.00075 2.04627 A18 2.07749 -0.00080 -0.00030 -0.00090 -0.00120 2.07629 A19 2.43675 0.00835 0.00061 -0.00251 -0.00189 2.43486 A20 2.35142 -0.00255 -0.00039 -0.00472 -0.00511 2.34631 A21 2.12221 -0.01269 0.00256 -0.01113 -0.00856 2.11365 A22 1.94136 0.00489 0.00011 -0.00319 -0.00308 1.93828 A23 1.96705 0.00017 0.00037 -0.00135 -0.00097 1.96608 A24 1.96268 -0.00011 0.00026 -0.00185 -0.00160 1.96109 A25 1.95937 0.00024 0.00034 -0.00065 -0.00031 1.95906 A26 1.90299 -0.00028 -0.00017 -0.00023 -0.00040 1.90258 A27 1.89169 -0.00133 0.00169 0.01730 0.01798 1.90966 A28 2.13900 0.00334 0.00039 -0.00257 -0.00290 2.13610 A29 2.05058 -0.00031 0.00035 0.00063 0.00024 2.05083 A30 2.08290 -0.00329 -0.00097 -0.00751 -0.00923 2.07367 A31 2.21672 0.02409 -0.00127 -0.00379 -0.00503 2.21169 A32 2.23569 -0.02228 0.00096 0.00194 0.00291 2.23860 A33 1.82090 -0.00216 0.00005 0.00059 0.00050 1.82140 A34 2.00537 0.00104 0.00046 0.00471 0.00493 2.01031 A35 2.15952 0.00009 -0.00012 -0.00477 -0.00520 2.15432 A36 2.09479 -0.00098 -0.00001 -0.00912 -0.00942 2.08537 A37 2.14009 0.00049 0.00005 0.00026 0.00038 2.14047 A38 1.84192 -0.00061 0.00009 -0.00002 -0.00011 1.84181 A39 1.84008 0.01619 -0.00398 0.01354 0.00954 1.84961 A40 1.92430 -0.01388 0.00048 -0.00402 -0.00365 1.92064 A41 1.92044 0.00194 0.00078 -0.01011 -0.00931 1.91113 A42 1.90859 -0.00562 0.00062 0.00983 0.01041 1.91900 A43 1.96347 -0.00021 0.00136 -0.00677 -0.00539 1.95807 A44 1.90623 0.00139 0.00066 -0.00205 -0.00141 1.90482 A45 1.86009 0.02058 -0.00128 0.00023 -0.00092 1.85917 A46 1.80536 -0.00052 0.00064 0.00371 0.00396 1.80932 A47 1.93030 -0.00876 -0.00110 -0.00135 -0.00234 1.92797 A48 2.04550 -0.01672 -0.00020 -0.00423 -0.00421 2.04129 A49 1.89110 -0.00200 0.00093 0.00009 0.00094 1.89204 A50 1.92786 0.00771 0.00081 0.00162 0.00240 1.93025 A51 1.87772 0.00766 -0.00229 -0.00510 -0.00724 1.87048 A52 1.86294 -0.00531 -0.00014 -0.00045 -0.00113 1.86181 A53 1.90130 0.00384 0.00027 0.00490 0.00534 1.90664 A54 1.99842 0.00272 0.00225 0.00068 0.00325 2.00167 A55 1.92565 -0.00691 -0.00043 -0.00169 -0.00226 1.92338 A56 1.89492 -0.00165 0.00028 0.00195 0.00223 1.89715 A57 1.95740 -0.00302 -0.00043 -0.00182 -0.00214 1.95526 A58 1.88052 -0.00660 -0.00020 -0.00247 -0.00261 1.87791 A59 1.93551 0.00157 -0.00028 0.00124 0.00088 1.93638 A60 1.79605 0.00729 0.00072 0.00006 0.00034 1.79639 A61 1.94226 -0.00094 0.00020 0.00187 0.00220 1.94447 A62 1.94709 0.00185 0.00005 0.00088 0.00113 1.94822 A63 1.78060 0.00061 0.00124 0.00415 0.00495 1.78555 A64 1.98557 0.00065 -0.00002 -0.00135 -0.00123 1.98435 A65 1.90512 -0.00082 -0.00044 0.00051 0.00017 1.90529 A66 1.94213 -0.00409 0.00017 -0.00026 -0.00000 1.94213 A67 1.94363 0.00361 -0.00066 -0.00318 -0.00369 1.93994 A68 1.90464 0.00022 -0.00023 0.00018 -0.00013 1.90451 A69 1.98065 0.01032 0.00020 0.00705 0.00722 1.98787 A70 2.11700 -0.01094 0.00018 -0.00337 -0.00321 2.11379 A71 2.18554 0.00062 -0.00038 -0.00366 -0.00401 2.18152 A72 2.23353 0.01286 0.00014 0.00343 0.00351 2.23704 A73 1.88544 -0.00597 0.00010 -0.00122 -0.00123 1.88421 A74 2.16340 -0.00672 -0.00007 -0.00173 -0.00178 2.16162 A75 2.11946 -0.00073 -0.00014 -0.00117 -0.00173 2.11773 A76 2.17479 0.00001 -0.00015 0.00074 0.00018 2.17497 A77 1.98803 0.00072 0.00031 0.00246 0.00244 1.99047 A78 1.90583 0.00379 -0.00011 0.00123 0.00103 1.90685 A79 2.29465 -0.00775 0.00038 0.00004 0.00039 2.29504 A80 2.08266 0.00398 -0.00025 -0.00118 -0.00137 2.08129 A81 1.96971 0.00495 -0.00009 0.00112 0.00077 1.97048 A82 2.10154 -0.00174 0.00031 0.00125 0.00153 2.10307 A83 2.21184 -0.00321 -0.00019 -0.00206 -0.00228 2.20956 D1 2.98589 -0.00059 -0.00294 0.01764 0.01470 3.00058 D2 1.07340 -0.00073 -0.00440 0.01614 0.01175 1.08515 D3 -1.17776 -0.00207 -0.00325 0.02254 0.01926 -1.15850 D4 -1.01053 0.00145 -0.00049 -0.01095 -0.01145 -1.02198 D5 0.87096 -0.00731 0.00020 -0.01943 -0.01924 0.85172 D6 3.11139 0.00249 -0.00036 -0.01070 -0.01104 3.10035 D7 3.02037 0.00165 0.00206 0.02604 0.02808 3.04845 D8 1.15750 0.00272 0.00117 0.02788 0.02906 1.18655 D9 -1.02892 -0.00218 0.00137 0.01667 0.01804 -1.01088 D10 -1.04007 -0.00589 -0.00591 -0.03143 -0.03733 -1.07741 D11 0.79719 -0.00288 -0.00435 -0.03836 -0.04271 0.75448 D12 3.01624 -0.00141 -0.00386 -0.03594 -0.03980 2.97644 D13 2.79709 0.01655 0.00129 0.00825 0.00954 2.80662 D14 0.92345 0.00868 0.00050 0.01369 0.01418 0.93764 D15 -1.33371 0.00911 -0.00039 0.01449 0.01411 -1.31960 D16 1.11650 -0.00245 0.00046 0.01064 0.01110 1.12760 D17 3.00042 0.00377 0.00004 0.00860 0.00865 3.00907 D18 -1.02609 0.00101 0.00013 0.00737 0.00750 -1.01859 D19 3.02175 0.00061 0.00022 0.00219 0.00241 3.02416 D20 1.19963 -0.00026 -0.00016 0.00169 0.00154 1.20117 D21 -1.04716 0.00010 -0.00003 0.00174 0.00171 -1.04545 D22 1.27458 0.00073 0.00002 0.01214 0.01216 1.28674 D23 3.07611 0.00174 0.00055 0.01303 0.01358 3.08969 D24 -0.90656 0.00079 0.00012 0.01181 0.01193 -0.89463 D25 -3.00456 0.00086 0.00025 0.00884 0.00909 -2.99548 D26 1.47108 0.00035 -0.00014 0.00901 0.00887 1.47995 D27 -0.81086 0.00116 0.00030 0.00995 0.01025 -0.80061 D28 2.96674 -0.00957 -0.00644 -0.01749 -0.02393 2.94282 D29 0.90859 -0.00502 -0.00514 -0.03468 -0.03979 0.86880 D30 -1.19509 0.00091 -0.00676 -0.02304 -0.02983 -1.22493 D31 -1.21195 0.00191 0.00050 -0.00201 -0.00172 -1.21367 D32 3.10688 -0.00146 -0.00003 0.00027 0.00046 3.10734 D33 0.97136 -0.00040 0.00021 0.00003 0.00023 0.97159 D34 -2.83322 0.00878 0.00412 0.05565 0.05991 -2.77331 D35 -0.66630 -0.00066 0.00358 0.05282 0.05667 -0.60963 D36 1.39801 0.00391 0.00435 0.05614 0.06056 1.45856 D37 2.50756 0.00740 0.00044 -0.06823 -0.06789 2.43967 D38 0.35487 0.00286 -0.00086 -0.06588 -0.06703 0.28784 D39 -1.68806 0.00569 -0.00126 -0.07044 -0.07179 -1.75985 D40 -0.11944 -0.00064 -0.00194 -0.03434 -0.03619 -0.15563 D41 3.02497 0.00053 -0.00174 -0.04155 -0.04323 2.98174 D42 -3.10318 0.00155 0.00015 0.03553 0.03562 -3.06756 D43 0.04122 0.00273 0.00035 0.02831 0.02858 0.06981 D44 0.61082 0.01109 0.01223 0.02626 0.03836 0.64918 D45 -1.39960 0.00671 0.01247 0.02384 0.03642 -1.36318 D46 2.68852 0.01094 0.01073 0.02484 0.03560 2.72412 D47 -2.70539 0.00789 0.00961 0.01522 0.02469 -2.68070 D48 1.56737 0.00352 0.00985 0.01280 0.02276 1.59013 D49 -0.62769 0.00774 0.00811 0.01381 0.02194 -0.60576 D50 -0.16140 -0.00114 0.00155 -0.01537 -0.01376 -0.17517 D51 3.02269 -0.00532 -0.00183 -0.02793 -0.02972 2.99297 D52 3.12178 0.00386 0.00358 -0.00665 -0.00306 3.11872 D53 0.02269 -0.00033 0.00019 -0.01921 -0.01902 0.00367 D54 -3.03949 0.00006 0.00182 0.04506 0.04695 -2.99254 D55 0.11493 0.00065 0.00184 0.02098 0.02283 0.13775 D56 -0.04158 0.00014 -0.00046 0.03558 0.03513 -0.00645 D57 3.11283 0.00073 -0.00044 0.01149 0.01102 3.12385 D58 3.12486 0.00297 0.00219 -0.01921 -0.01702 3.10784 D59 -0.01967 0.00172 0.00198 -0.01166 -0.00967 -0.02934 D60 0.21529 0.00235 0.00064 0.02647 0.02711 0.24240 D61 -2.92925 0.00110 0.00043 0.03402 0.03447 -2.89478 D62 -3.11636 -0.00393 -0.00386 0.00553 0.00166 -3.11470 D63 -0.02350 0.00100 0.00003 0.01997 0.01998 -0.00352 D64 -0.19747 -0.00319 -0.00238 -0.03778 -0.04010 -0.23757 D65 2.89539 0.00173 0.00150 -0.02334 -0.02178 2.87361 D66 -3.09140 -0.00365 -0.00207 -0.00345 -0.00553 -3.09693 D67 0.05335 -0.00235 -0.00185 -0.01157 -0.01340 0.03995 D68 -3.13878 0.00058 0.00010 -0.02440 -0.02426 3.12014 D69 -0.04075 0.00048 -0.00026 0.02473 0.02445 -0.01630 D70 -0.02608 -0.00007 -0.00037 0.02269 0.02229 -0.00379 D71 3.12673 -0.00213 -0.00167 0.01418 0.01249 3.13921 D72 0.04199 0.00002 0.00052 -0.03616 -0.03564 0.00635 D73 -3.11340 -0.00060 0.00051 -0.01021 -0.00972 -3.12311 D74 0.88849 0.01560 -0.00047 0.04175 0.04147 0.92997 D75 2.95592 0.01588 -0.00082 0.03808 0.03703 2.99295 D76 -1.18351 0.01030 0.00084 0.03983 0.04060 -1.14291 D77 2.95719 0.00537 -0.00181 0.04943 0.04788 3.00507 D78 -1.25857 0.00564 -0.00216 0.04576 0.04344 -1.21513 D79 0.88518 0.00006 -0.00049 0.04751 0.04701 0.93219 D80 -1.20469 0.00305 0.00034 0.04920 0.04977 -1.15493 D81 0.86273 0.00332 -0.00002 0.04553 0.04533 0.90806 D82 3.00649 -0.00226 0.00165 0.04728 0.04890 3.05538 D83 0.69923 -0.00207 -0.00506 -0.01807 -0.02311 0.67611 D84 2.79262 -0.00628 -0.00411 -0.01644 -0.02060 2.77202 D85 -1.35884 -0.00615 -0.00475 -0.01675 -0.02148 -1.38032 D86 2.73967 0.01429 -0.00632 -0.01744 -0.02373 2.71594 D87 -1.45013 0.01009 -0.00536 -0.01581 -0.02122 -1.47134 D88 0.68160 0.01021 -0.00601 -0.01612 -0.02210 0.65950 D89 -1.36678 0.00479 -0.00450 -0.01931 -0.02372 -1.39050 D90 0.72661 0.00059 -0.00354 -0.01768 -0.02120 0.70541 D91 2.85834 0.00072 -0.00419 -0.01800 -0.02209 2.83625 D92 -1.91682 0.00084 -0.00196 0.05696 0.05503 -1.86179 D93 0.09946 -0.00415 -0.00197 0.05330 0.05122 0.15067 D94 2.18678 0.00179 -0.00141 0.05527 0.05381 2.24059 D95 2.29060 -0.00671 -0.00035 0.06324 0.06292 2.35352 D96 -1.97631 -0.01170 -0.00036 0.05957 0.05910 -1.91721 D97 0.11101 -0.00577 0.00020 0.06154 0.06170 0.17271 D98 0.13032 0.00167 -0.00157 0.06346 0.06184 0.19217 D99 2.14660 -0.00332 -0.00158 0.05979 0.05802 2.20463 D100 -2.04926 0.00262 -0.00102 0.06177 0.06062 -1.98864 D101 1.59857 -0.00055 0.00373 -0.02548 -0.02175 1.57682 D102 -0.52502 0.00033 0.00297 -0.02621 -0.02323 -0.54826 D103 -2.65429 0.00039 0.00361 -0.02402 -0.02048 -2.67477 D104 -0.47227 0.00219 0.00395 -0.02237 -0.01835 -0.49063 D105 -2.59587 0.00308 0.00318 -0.02309 -0.01983 -2.61570 D106 1.55804 0.00314 0.00383 -0.02090 -0.01708 1.54097 D107 -2.55625 -0.00184 0.00328 -0.02503 -0.02170 -2.57795 D108 1.60334 -0.00096 0.00251 -0.02576 -0.02318 1.58016 D109 -0.52593 -0.00090 0.00316 -0.02357 -0.02042 -0.54635 D110 0.00094 0.00022 0.00010 -0.00116 -0.00105 -0.00011 D111 3.13290 0.00191 0.00122 0.00615 0.00737 3.14027 D112 -3.10026 -0.00434 -0.00312 -0.01325 -0.01631 -3.11657 D113 0.03170 -0.00266 -0.00200 -0.00594 -0.00789 0.02381 D114 -0.05713 0.00389 0.00308 0.04388 0.04697 -0.01016 D115 3.09660 0.00167 0.00168 0.03466 0.03636 3.13296 D116 3.12962 0.00402 0.00346 -0.00700 -0.00353 3.12609 D117 0.00017 0.00179 0.00206 -0.01622 -0.01415 -0.01398 Item Value Threshold Converged? Maximum Force 0.024089 0.002500 NO RMS Force 0.005571 0.001667 NO Maximum Displacement 0.368202 0.010000 NO RMS Displacement 0.090028 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.048694 0.000000 3 P 3.000186 4.879046 0.000000 4 O 1.618741 1.630726 3.398329 0.000000 5 O 1.620057 4.142771 1.634018 2.516383 0.000000 6 O 3.547252 1.597788 5.260543 2.551338 4.720913 7 O 1.598241 3.514164 3.410511 2.515962 2.570526 8 O 3.415348 1.617581 5.926440 2.551123 4.817757 9 O 4.109296 6.148975 1.607313 4.613463 2.498390 10 O 3.443778 4.242356 1.599874 3.050737 2.486400 11 O 8.068927 6.218386 9.357526 7.309712 9.175484 12 O 5.080239 4.208702 6.589971 4.756929 6.223597 13 O 1.471000 3.730021 4.171999 2.610267 2.565942 14 O 4.161877 1.469777 5.361462 2.557654 4.898619 15 O 3.605511 5.467066 1.473983 4.141098 2.615192 16 O 7.077363 8.522711 8.956217 8.148651 8.063035 17 N 3.582100 4.512516 6.422267 4.308441 5.074038 18 N 6.163961 6.134761 7.743934 6.375019 7.290355 19 N 4.367533 4.695276 6.665736 4.784279 5.758908 20 N 5.141454 6.433838 7.478465 6.120149 6.362069 21 N 7.291553 7.963106 8.799384 7.912771 8.293155 22 C 4.840147 2.651972 6.693985 3.910340 6.124339 23 C 6.293692 5.601809 7.774043 6.133854 7.430818 24 C 5.604334 3.892576 7.102912 4.872513 6.764465 25 C 7.011318 5.227306 8.649620 6.330399 8.257187 26 C 7.135859 5.938618 8.905735 6.793394 8.427840 27 C 4.243758 5.176519 6.771165 5.006439 5.632001 28 C 5.414091 5.790644 7.334638 5.864995 6.638447 29 C 6.125949 7.359445 8.135439 7.076724 7.226483 30 C 6.202549 7.011091 8.022135 6.906590 7.314618 31 C 7.238866 7.491203 8.626549 7.612560 8.251467 32 H 2.150512 4.465103 3.639058 3.393022 2.815810 33 H 3.557695 2.186598 6.059231 2.781261 4.840924 34 H 4.331842 4.859471 2.165205 3.853248 3.375823 35 H 4.384146 6.766740 2.173609 5.174012 2.792937 36 H 8.238073 6.111021 9.419234 7.307658 9.293418 37 H 3.040212 3.541271 5.970501 3.472332 4.632116 38 H 3.868927 5.171281 6.691486 4.791705 5.231097 39 H 3.901617 3.769107 6.176896 4.023453 5.328676 40 H 5.518435 2.850165 7.223756 4.344984 6.720398 41 H 4.912429 2.989330 7.160527 4.191489 6.364846 42 H 6.924550 6.236221 8.030010 6.721310 7.900953 43 H 5.908214 4.111376 6.959322 5.038901 6.864394 44 H 7.305392 5.247587 9.165115 6.528952 8.642541 45 H 8.193259 7.005324 9.876536 7.869489 9.456309 46 H 6.950943 5.859366 9.030642 6.709894 8.360959 47 H 8.087388 8.170543 9.260835 8.359117 9.030063 6 7 8 9 10 6 O 0.000000 7 O 3.251491 0.000000 8 O 2.474973 3.967033 0.000000 9 O 6.744759 4.785641 7.083692 0.000000 10 O 4.826632 4.059156 5.533868 2.491187 0.000000 11 O 4.784594 7.138406 6.626387 10.952040 8.955354 12 O 2.644018 3.937909 4.625895 8.179723 6.576841 13 O 4.408818 2.618189 3.448538 4.938284 4.674973 14 O 2.625100 4.786325 2.644429 6.485765 4.310517 15 O 5.417653 3.326395 6.547132 2.631559 2.648785 16 O 7.720102 5.967386 8.044183 10.015415 9.956745 17 N 4.340020 3.291816 3.650289 7.531286 6.931900 18 N 4.712206 4.744975 6.217307 9.256018 8.136888 19 N 3.731276 3.276433 4.355424 8.059714 7.108903 20 N 5.837102 4.261853 5.814613 8.590916 8.294624 21 N 6.697359 5.821832 7.878544 10.156902 9.524695 22 C 1.446463 4.414050 2.953419 8.189456 6.239009 23 C 4.048150 5.006424 5.854146 9.355589 7.884801 24 C 2.367777 4.777142 4.377256 8.682598 6.767665 25 C 3.805939 6.138645 5.416878 10.231735 8.332743 26 C 4.463986 6.046954 5.940070 10.485501 8.860248 27 C 4.585666 3.417309 4.563332 7.989243 7.392787 28 C 4.599680 4.077196 5.629409 8.762326 7.864503 29 C 6.518278 4.978024 6.909504 9.299936 9.015146 30 C 5.906492 4.845791 6.772831 9.345904 8.758032 31 C 6.079718 5.738237 7.567484 10.085001 9.169446 32 H 4.171269 0.975005 4.776947 4.858459 4.602994 33 H 3.363405 4.437255 0.974813 7.037046 5.649456 34 H 5.292905 4.745919 6.270380 2.884836 0.973990 35 H 7.290532 4.955192 7.575124 0.974383 3.377804 36 H 4.802618 7.447360 6.620186 10.988665 8.855704 37 H 3.516686 2.976315 2.651461 7.128873 6.278393 38 H 5.208214 3.824644 4.216631 7.627405 7.308626 39 H 2.725353 2.909460 3.584582 7.631785 6.425589 40 H 2.093473 5.300555 3.217580 8.667522 6.542970 41 H 2.085563 4.529415 2.672245 8.610143 6.846122 42 H 4.645988 5.576929 6.695632 9.618666 8.113998 43 H 2.660265 5.109171 4.933425 8.537869 6.482805 44 H 4.039631 6.619367 5.205701 10.710314 8.762957 45 H 5.518243 7.046597 7.008149 11.464213 9.844500 46 H 4.531813 5.953438 5.569877 10.567555 9.050934 47 H 6.679672 6.563388 8.360830 10.740471 9.741741 11 12 13 14 15 11 O 0.000000 12 O 3.304635 0.000000 13 O 8.872833 5.898046 0.000000 14 O 6.652407 5.224212 4.870971 0.000000 15 O 8.950680 6.150840 4.866793 6.097778 0.000000 16 O 8.930169 6.356846 6.871010 9.981773 8.370070 17 N 7.498464 4.656469 3.024040 5.947128 6.555934 18 N 4.463961 2.301487 6.732221 7.336732 7.047030 19 N 5.645849 2.751708 4.562277 6.105071 6.367974 20 N 7.915719 5.081042 4.805470 7.902241 7.191046 21 N 6.530416 4.504173 7.637587 9.279402 7.954946 22 C 3.695763 2.370987 5.492609 3.404110 6.760923 23 C 3.058382 1.429247 7.011160 6.614892 7.166074 24 C 2.476573 1.427193 6.420233 4.603400 6.856718 25 C 1.418301 2.403126 7.676881 5.866253 8.350513 26 C 2.383527 2.332996 7.689778 6.844957 8.456687 27 C 6.996493 4.105325 4.023237 6.640048 6.603143 28 C 5.444296 2.795611 5.748980 7.138871 6.774796 29 C 7.853458 5.194682 6.009149 8.812038 7.603599 30 C 6.590960 4.110202 6.394133 8.399301 7.356972 31 C 5.344420 3.628931 7.772041 8.701651 7.765787 32 H 7.753811 4.472159 2.850799 5.746097 3.360829 33 H 7.575454 5.578484 3.312347 2.905953 6.860360 34 H 9.066066 6.894478 5.617971 4.765202 2.837599 35 H 11.450130 8.536880 5.057305 7.245205 2.844022 36 H 0.969809 3.824310 9.082862 6.331599 9.107448 37 H 7.078024 4.314012 2.617187 4.958754 6.237487 38 H 8.503202 5.651050 2.962885 6.561196 6.916278 39 H 5.091786 2.114345 4.287178 5.144376 5.976738 40 H 3.793638 3.325890 6.159936 3.122688 7.409128 41 H 4.138903 2.703434 5.283273 3.933271 7.272153 42 H 2.938649 2.084973 7.785471 7.123838 7.282565 43 H 2.476398 2.068005 6.904617 4.557283 6.666242 44 H 2.082768 3.211231 7.824140 5.799471 9.016759 45 H 2.466015 3.297061 8.748096 7.856573 9.343511 46 H 3.300548 2.728360 7.301479 6.877043 8.682478 47 H 5.217471 4.095026 8.721101 9.287299 8.313993 16 17 18 19 20 16 O 0.000000 17 N 4.620888 0.000000 18 N 4.610525 4.772197 0.000000 19 N 4.081258 2.310399 2.469376 0.000000 20 N 2.301120 2.320376 4.087361 2.386811 0.000000 21 N 3.089499 5.455220 2.254468 3.570189 3.781551 22 C 7.853939 4.717086 4.442666 3.787258 6.060289 23 C 5.997855 5.313697 1.442670 3.090938 5.177748 24 C 7.622327 5.377548 3.543006 3.799395 6.186003 25 C 7.918707 6.154909 3.708317 4.422704 6.704345 26 C 6.676283 5.718730 2.540422 3.705417 5.765903 27 C 3.483834 1.365087 3.657903 1.391315 1.299202 28 C 3.592937 3.548359 1.372968 1.372448 2.726334 29 C 1.219347 3.639779 3.614694 2.862662 1.417800 30 C 2.389606 4.094497 2.220925 2.422405 2.427784 31 C 4.294168 5.729734 1.401123 3.540168 4.505884 32 H 5.374304 3.355421 4.828970 3.406472 3.874868 33 H 8.547073 3.986895 7.097966 5.092525 6.267370 34 H 10.571862 7.743796 8.496824 7.714312 9.006846 35 H 9.732244 7.579418 9.391756 8.174055 8.448333 36 H 9.738939 7.950029 5.291889 6.256520 8.586229 37 H 5.516974 1.007356 4.917427 2.509232 3.234948 38 H 4.711603 1.009279 5.649155 3.228893 2.512842 39 H 5.073441 2.546409 2.736152 1.012183 3.293598 40 H 8.922760 5.616233 5.437723 4.858112 7.095018 41 H 7.321133 4.048618 4.343597 3.315473 5.448671 42 H 6.648223 6.300914 2.070897 4.066426 6.057289 43 H 8.424477 6.238687 4.199982 4.684129 7.054653 44 H 8.364071 6.239614 4.494737 4.800363 7.003416 45 H 7.094144 6.668726 3.051859 4.604643 6.477634 46 H 6.143247 5.045650 2.669205 3.222606 5.114563 47 H 5.223025 6.769071 2.163277 4.530501 5.587282 21 22 23 24 25 21 N 0.000000 22 C 6.570967 0.000000 23 C 3.641862 3.526003 0.000000 24 C 5.790266 1.518307 2.331473 0.000000 25 C 5.853075 2.597563 2.391888 1.566816 0.000000 26 C 4.487013 3.465952 1.536925 2.425758 1.534260 27 C 4.100511 4.816679 4.460924 5.087224 5.724661 28 C 2.252469 4.517352 2.516936 4.056300 4.425432 29 C 2.612756 6.635367 4.938861 6.437285 6.792522 30 C 1.389383 5.884034 3.619411 5.401545 5.659364 31 C 1.303224 5.831169 2.558894 4.838932 4.816871 32 H 5.524176 5.244070 5.346141 5.485034 6.759392 33 H 8.651040 3.906601 6.804218 5.345975 6.370132 34 H 9.924895 6.648641 8.163448 7.034304 8.586597 35 H 10.081618 8.721039 9.634861 9.169206 10.692169 36 H 7.420417 3.719147 3.859170 2.722164 1.961680 37 H 5.970256 3.974203 5.192628 4.833909 5.735672 38 H 6.067660 5.657196 6.284559 6.377157 7.152303 39 H 4.308958 2.833118 2.880743 2.991637 3.847542 40 H 7.603416 1.096755 4.389128 2.155110 2.924764 41 H 6.316159 1.095281 3.648483 2.181971 2.822734 42 H 3.980033 4.196572 1.098445 2.791818 2.795585 43 H 6.432735 2.159523 2.923169 1.098401 2.182860 44 H 6.556826 2.634712 3.322374 2.219027 1.100266 45 H 4.668235 4.482223 2.214403 3.355362 2.182282 46 H 4.377135 3.521314 2.159670 2.911607 2.182497 47 H 2.134932 6.348179 2.855082 5.166391 4.976297 26 27 28 29 30 26 C 0.000000 27 C 4.999128 0.000000 28 C 3.351088 2.333313 0.000000 29 C 5.627193 2.384343 2.458463 0.000000 30 C 4.417744 2.731852 1.372988 1.476004 0.000000 31 C 3.491090 4.461716 2.191413 3.599034 2.144351 32 H 6.473986 3.306858 4.043191 4.508602 4.545135 33 H 6.886952 5.085940 6.415137 7.466026 7.480886 34 H 9.174139 8.110293 8.362717 9.631483 9.267491 35 H 10.817794 7.985032 8.824247 9.117936 9.271658 36 H 3.239014 7.584207 6.201172 8.628112 7.409269 37 H 5.549147 2.086017 3.868587 4.461766 4.676221 38 H 6.690748 2.038288 4.359707 3.927229 4.680498 39 H 3.470894 2.124166 2.067735 3.856441 3.310528 40 H 4.113305 5.836464 5.586934 7.705255 6.953732 41 H 3.370462 4.208332 4.187887 6.115001 5.502744 42 H 2.180926 5.417465 3.347946 5.672495 4.266852 43 H 3.206058 5.969426 4.857793 7.257525 6.165196 44 H 2.192888 5.976382 5.003709 7.232054 6.234382 45 H 1.092017 5.853247 4.026954 6.153443 4.876253 46 H 1.094384 4.364941 3.048779 5.092407 4.071130 47 H 3.695712 5.525748 3.221458 4.632795 3.204394 31 32 33 34 35 31 C 0.000000 32 H 5.630860 0.000000 33 H 8.422886 5.188313 0.000000 34 H 9.487383 5.273222 6.446567 0.000000 35 H 10.124228 4.835160 7.522207 3.779772 0.000000 36 H 6.242152 8.145022 7.535352 8.919256 11.556941 37 H 6.042982 3.323369 3.033152 7.091252 7.298931 38 H 6.496716 3.733589 4.343397 8.173254 7.586694 39 H 4.019208 3.323232 4.408185 7.008508 7.860017 40 H 6.805279 6.183800 4.064198 6.891987 9.283657 41 H 5.721782 5.274485 3.604090 7.364928 9.069281 42 H 2.733479 5.894383 7.653738 8.268582 9.911859 43 H 5.392934 5.852822 5.866920 6.604423 9.089743 44 H 5.626600 7.286084 6.104666 9.074943 11.198375 45 H 3.615121 7.417947 7.950057 10.110542 11.781346 46 H 3.646968 6.341229 6.466135 9.470046 10.859232 47 H 1.083992 6.494269 9.252426 9.968317 10.806761 36 37 38 39 40 36 H 0.000000 37 H 7.424838 0.000000 38 H 8.949850 1.735917 0.000000 39 H 5.590377 2.325618 3.544059 0.000000 40 H 3.546461 4.801124 6.509957 3.912344 0.000000 41 H 4.298511 3.361650 4.972306 2.481068 1.786101 42 H 3.736782 6.165694 7.261654 3.843268 4.944274 43 H 2.469492 5.645065 7.222872 3.853281 2.453519 44 H 2.315231 5.767186 7.200157 4.212039 2.698717 45 H 3.403532 6.571081 7.615266 4.492297 5.021759 46 H 4.060043 4.953445 5.975578 3.128692 4.225841 47 H 6.134004 7.024250 7.560783 4.893417 7.243267 41 42 43 44 45 41 H 0.000000 42 H 4.521748 0.000000 43 H 3.084831 2.998329 0.000000 44 H 2.615821 3.857377 2.895142 0.000000 45 H 4.401971 2.464018 3.961867 2.749180 0.000000 46 H 3.083091 3.060006 3.886710 2.398821 1.781317 47 H 6.350282 2.633188 5.573816 5.859962 3.548078 46 47 46 H 0.000000 47 H 4.084194 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.422400 -0.797558 0.727183 2 15 0 1.657481 2.111068 1.226510 3 15 0 4.297997 -0.849503 -1.613874 4 8 0 2.536631 0.816647 0.767338 5 8 0 3.741567 -1.206631 -0.119599 6 8 0 0.352651 2.052344 0.306240 7 8 0 1.179403 -1.043238 -0.246970 8 8 0 1.038805 1.661307 2.651825 9 8 0 5.754729 -1.526930 -1.564084 10 8 0 4.647948 0.700968 -1.431743 11 8 0 -3.632434 4.111006 -1.359099 12 8 0 -1.877665 1.344626 -0.924880 13 8 0 2.381609 -1.455964 2.041976 14 8 0 2.464786 3.338638 1.186855 15 8 0 3.402552 -1.254865 -2.712276 16 8 0 -3.536229 -4.612296 0.549479 17 7 0 -0.610233 -1.589690 2.461285 18 7 0 -3.417894 -0.344635 -1.191213 19 7 0 -1.944711 -0.858144 0.722908 20 7 0 -2.104731 -3.099425 1.527839 21 7 0 -4.365386 -2.377894 -1.416471 22 6 0 -0.850991 2.767362 0.669906 23 6 0 -3.226877 1.079951 -1.315165 24 6 0 -1.752367 2.716215 -0.550814 25 6 0 -3.205512 3.252220 -0.314205 26 6 0 -4.056999 1.977843 -0.384130 27 6 0 -1.587303 -1.908218 1.562766 28 6 0 -2.895984 -1.161343 -0.218773 29 6 0 -3.082535 -3.480776 0.574620 30 6 0 -3.471131 -2.400772 -0.353375 31 6 0 -4.318570 -1.162965 -1.885668 32 1 0 1.055229 -1.994069 -0.423428 33 1 0 1.723744 1.523262 3.331577 34 1 0 4.879715 1.128284 -2.275746 35 1 0 5.713513 -2.499012 -1.616822 36 1 0 -3.127568 4.937843 -1.314598 37 1 0 -0.101663 -0.721109 2.420154 38 1 0 -0.262726 -2.329245 3.053688 39 1 0 -1.397946 -0.012083 0.624205 40 1 0 -0.610156 3.809162 0.913877 41 1 0 -1.309604 2.290895 1.543001 42 1 0 -3.385106 1.361044 -2.365180 43 1 0 -1.300549 3.277679 -1.379731 44 1 0 -3.296576 3.747557 0.664025 45 1 0 -5.059842 2.191462 -0.759861 46 1 0 -4.136081 1.501403 0.597922 47 1 0 -4.897094 -0.766652 -2.712278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1571073 0.0889733 0.0719174 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4228.5332524523 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.64238135 A.U. after 12 cycles Convg = 0.9935D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018868873 RMS 0.003684160 Step number 12 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.87D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00308 0.00596 0.00899 0.01345 0.01710 Eigenvalues --- 0.02026 0.02213 0.02297 0.02342 0.02414 Eigenvalues --- 0.02442 0.02579 0.02765 0.02804 0.03017 Eigenvalues --- 0.03115 0.03180 0.03355 0.03470 0.03536 Eigenvalues --- 0.03842 0.04338 0.04575 0.04800 0.05161 Eigenvalues --- 0.05296 0.05322 0.05380 0.05415 0.05462 Eigenvalues --- 0.05497 0.05534 0.05703 0.05973 0.06093 Eigenvalues --- 0.06523 0.06566 0.07021 0.07800 0.08237 Eigenvalues --- 0.08895 0.10998 0.11515 0.11682 0.12246 Eigenvalues --- 0.13717 0.14045 0.14078 0.14514 0.14584 Eigenvalues --- 0.15134 0.15322 0.15618 0.15823 0.15954 Eigenvalues --- 0.15994 0.16000 0.16001 0.16007 0.16057 Eigenvalues --- 0.16386 0.17277 0.17474 0.18252 0.19799 Eigenvalues --- 0.20111 0.20453 0.21457 0.21523 0.21669 Eigenvalues --- 0.21879 0.22711 0.23367 0.23596 0.23794 Eigenvalues --- 0.24448 0.24962 0.24983 0.24987 0.25038 Eigenvalues --- 0.25103 0.25797 0.27344 0.27717 0.28075 Eigenvalues --- 0.31991 0.33881 0.34048 0.34241 0.34272 Eigenvalues --- 0.34278 0.34370 0.34471 0.35571 0.37455 Eigenvalues --- 0.38488 0.39813 0.40115 0.41546 0.44062 Eigenvalues --- 0.45055 0.48783 0.51065 0.51224 0.51626 Eigenvalues --- 0.54452 0.55667 0.56532 0.59595 0.59920 Eigenvalues --- 0.60625 0.60953 0.61715 0.64172 0.67253 Eigenvalues --- 0.73085 0.76791 0.76820 0.76991 0.79516 Eigenvalues --- 0.86231 0.91592 0.93344 0.93636 0.95288 Eigenvalues --- 0.95739 0.98029 0.98404 0.99918 1.00040 Eigenvalues --- 1.00225 1.02868 1.15394 34.87768 58.30684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.841 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.00694 -1.00694 Cosine: 0.841 > 0.500 Length: 1.191 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.07142262 RMS(Int)= 0.00109176 Iteration 2 RMS(Cart)= 0.00261250 RMS(Int)= 0.00035323 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00035322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035322 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05898 -0.00751 0.00059 0.00074 0.00133 3.06030 R2 3.06146 -0.00388 0.00015 -0.00053 -0.00038 3.06108 R3 3.02024 0.00263 0.00146 0.00453 0.00599 3.02623 R4 2.77979 -0.00031 0.00030 0.00027 0.00057 2.78036 R5 3.08163 -0.00527 0.00116 0.00105 0.00221 3.08384 R6 3.01938 0.00142 0.00135 0.00213 0.00348 3.02286 R7 3.05678 0.00217 0.00235 0.00576 0.00811 3.06490 R8 2.77748 -0.00086 -0.00006 -0.00041 -0.00047 2.77700 R9 3.08785 0.00183 0.00235 0.00540 0.00775 3.09560 R10 3.03738 -0.00108 0.00129 0.00243 0.00372 3.04110 R11 3.02332 -0.00083 0.00133 0.00238 0.00371 3.02703 R12 2.78542 -0.00153 -0.00043 -0.00082 -0.00125 2.78418 R13 2.73342 0.00314 0.00361 0.00699 0.01060 2.74402 R14 1.84249 -0.00046 0.00053 0.00042 0.00095 1.84344 R15 1.84213 -0.00130 0.00018 0.00045 0.00063 1.84276 R16 1.84132 -0.00168 0.00005 -0.00000 0.00005 1.84137 R17 1.84057 -0.00174 0.00004 -0.00008 -0.00004 1.84054 R18 2.68020 0.00045 0.00042 0.00072 0.00114 2.68134 R19 1.83267 0.00027 0.00013 0.00025 0.00038 1.83305 R20 2.70089 0.00529 -0.00012 0.00064 0.00065 2.70154 R21 2.69700 0.00713 0.00034 0.00288 0.00285 2.69985 R22 2.30423 0.00001 -0.00009 -0.00012 -0.00021 2.30402 R23 2.57964 -0.00217 0.00051 0.00023 0.00074 2.58038 R24 1.90363 -0.00111 0.00029 -0.00063 -0.00034 1.90329 R25 1.90726 -0.00144 -0.00032 -0.00031 -0.00063 1.90663 R26 2.72625 0.00525 0.00188 0.00334 0.00522 2.73147 R27 2.59453 0.00718 0.00109 0.00321 0.00435 2.59889 R28 2.64774 -0.00085 -0.00032 -0.00129 -0.00162 2.64612 R29 2.62920 0.00378 0.00022 0.00100 0.00132 2.63052 R30 2.59355 0.00161 -0.00013 0.00092 0.00088 2.59443 R31 1.91275 -0.00185 -0.00076 -0.00048 -0.00125 1.91150 R32 2.45514 -0.00219 -0.00004 -0.00082 -0.00084 2.45430 R33 2.67925 -0.00459 0.00107 0.00029 0.00128 2.68054 R34 2.62555 -0.00429 -0.00010 -0.00154 -0.00167 2.62389 R35 2.46274 -0.00376 0.00015 -0.00120 -0.00111 2.46163 R36 2.86918 0.00341 0.00533 0.00120 0.00653 2.87571 R37 2.07257 -0.00032 -0.00036 -0.00074 -0.00110 2.07147 R38 2.06978 -0.00027 -0.00053 -0.00051 -0.00104 2.06874 R39 2.90437 -0.00028 -0.00013 -0.00044 -0.00008 2.90429 R40 2.07576 -0.00041 -0.00036 -0.00109 -0.00146 2.07430 R41 2.96085 -0.00268 -0.00110 -0.00542 -0.00692 2.95393 R42 2.07568 -0.00036 -0.00041 -0.00094 -0.00135 2.07433 R43 2.89933 -0.00407 -0.00043 -0.00390 -0.00420 2.89513 R44 2.07920 -0.00005 0.00005 -0.00008 -0.00003 2.07917 R45 2.06361 -0.00016 -0.00024 -0.00039 -0.00063 2.06298 R46 2.06809 0.00019 0.00017 0.00051 0.00068 2.06877 R47 2.59457 0.00498 0.00040 0.00245 0.00288 2.59745 R48 2.78924 -0.00360 -0.00041 -0.00198 -0.00249 2.78675 R49 2.04845 -0.00118 -0.00060 -0.00092 -0.00152 2.04693 A1 1.77961 0.00107 0.00029 -0.00240 -0.00209 1.77752 A2 1.79599 -0.00790 -0.00480 -0.00950 -0.01430 1.78168 A3 2.01100 0.00010 -0.00142 -0.00034 -0.00176 2.00924 A4 1.85030 0.00201 0.00279 0.00284 0.00557 1.85588 A5 1.95707 -0.00147 0.00247 0.00215 0.00458 1.96165 A6 2.04252 0.00549 0.00053 0.00581 0.00626 2.04878 A7 1.82236 -0.00221 -0.00018 -0.01235 -0.01254 1.80981 A8 1.80657 0.00438 -0.00166 0.00260 0.00090 1.80747 A9 1.93826 -0.00241 0.00190 0.00361 0.00550 1.94376 A10 1.75681 0.00025 -0.00214 -0.00258 -0.00473 1.75208 A11 2.05298 0.00020 0.00023 0.00362 0.00386 2.05684 A12 2.05565 0.00021 0.00126 0.00302 0.00427 2.05992 A13 1.76011 0.00001 -0.00013 -0.00126 -0.00139 1.75872 A14 1.75401 0.00056 0.00069 0.00019 0.00088 1.75489 A15 1.99817 0.00008 0.00037 0.00004 0.00041 1.99858 A16 1.77898 0.00047 0.00032 0.00104 0.00136 1.78034 A17 2.04627 -0.00042 -0.00040 0.00001 -0.00039 2.04588 A18 2.07629 -0.00049 -0.00065 -0.00012 -0.00077 2.07552 A19 2.43486 -0.00217 -0.00103 -0.00699 -0.00801 2.42684 A20 2.34631 -0.00219 -0.00277 -0.00663 -0.00941 2.33690 A21 2.11365 -0.00552 -0.00465 -0.00037 -0.00502 2.10862 A22 1.93828 0.00524 -0.00167 0.00724 0.00557 1.94385 A23 1.96608 0.00031 -0.00053 0.00029 -0.00024 1.96584 A24 1.96109 -0.00011 -0.00087 -0.00207 -0.00294 1.95815 A25 1.95906 -0.00002 -0.00017 -0.00194 -0.00211 1.95695 A26 1.90258 -0.00026 -0.00022 -0.00046 -0.00067 1.90191 A27 1.90966 -0.00129 0.00976 0.00485 0.01223 1.92189 A28 2.13610 0.00304 -0.00158 0.00006 -0.00339 2.13271 A29 2.05083 -0.00128 0.00013 -0.00534 -0.00710 2.04373 A30 2.07367 -0.00215 -0.00501 -0.00770 -0.01471 2.05897 A31 2.21169 0.01887 -0.00273 0.00775 0.00487 2.21656 A32 2.23860 -0.01755 0.00158 -0.01026 -0.00879 2.22980 A33 1.82140 -0.00157 0.00027 -0.00020 -0.00000 1.82139 A34 2.01031 -0.00008 0.00268 0.00082 0.00304 2.01335 A35 2.15432 0.00005 -0.00282 -0.00676 -0.01054 2.14378 A36 2.08537 -0.00000 -0.00511 -0.00441 -0.01048 2.07489 A37 2.14047 0.00041 0.00021 -0.00094 -0.00066 2.13981 A38 1.84181 -0.00047 -0.00006 -0.00182 -0.00200 1.83981 A39 1.84961 0.00802 0.00518 -0.00801 -0.00290 1.84671 A40 1.92064 -0.00715 -0.00198 0.00246 0.00040 1.92104 A41 1.91113 0.00140 -0.00506 -0.00390 -0.00903 1.90211 A42 1.91900 -0.00269 0.00565 0.01164 0.01728 1.93628 A43 1.95807 -0.00048 -0.00293 -0.00526 -0.00822 1.94985 A44 1.90482 0.00082 -0.00077 0.00286 0.00210 1.90692 A45 1.85917 0.01369 -0.00050 0.01517 0.01498 1.87415 A46 1.80932 -0.00073 0.00215 0.00223 0.00375 1.81306 A47 1.92797 -0.00504 -0.00127 -0.00306 -0.00417 1.92380 A48 2.04129 -0.01013 -0.00228 -0.00329 -0.00528 2.03602 A49 1.89204 -0.00220 0.00051 -0.01150 -0.01110 1.88094 A50 1.93025 0.00475 0.00130 0.00167 0.00290 1.93315 A51 1.87048 0.00620 -0.00393 0.00471 0.00128 1.87176 A52 1.86181 -0.00279 -0.00061 0.00164 -0.00040 1.86142 A53 1.90664 0.00127 0.00290 -0.00390 -0.00061 1.90603 A54 2.00167 -0.00057 0.00176 0.00069 0.00315 2.00482 A55 1.92338 -0.00417 -0.00123 -0.00941 -0.01097 1.91241 A56 1.89715 0.00032 0.00121 0.00628 0.00762 1.90477 A57 1.95526 -0.00189 -0.00116 -0.00381 -0.00466 1.95059 A58 1.87791 -0.00422 -0.00142 -0.00347 -0.00461 1.87330 A59 1.93638 0.00104 0.00048 0.00243 0.00264 1.93903 A60 1.79639 0.00453 0.00018 -0.00330 -0.00448 1.79191 A61 1.94447 -0.00068 0.00120 0.00372 0.00534 1.94981 A62 1.94822 0.00129 0.00061 0.00383 0.00496 1.95318 A63 1.78555 0.00055 0.00269 -0.00313 -0.00134 1.78421 A64 1.98435 0.00005 -0.00067 -0.00202 -0.00238 1.98197 A65 1.90529 -0.00022 0.00009 0.00414 0.00444 1.90973 A66 1.94213 -0.00293 -0.00000 -0.00005 0.00025 1.94238 A67 1.93994 0.00258 -0.00201 -0.00005 -0.00183 1.93810 A68 1.90451 0.00012 -0.00007 0.00099 0.00076 1.90527 A69 1.98787 0.00712 0.00392 0.00378 0.00750 1.99537 A70 2.11379 -0.00812 -0.00174 -0.00453 -0.00648 2.10731 A71 2.18152 0.00100 -0.00218 0.00085 -0.00118 2.18034 A72 2.23704 0.00969 0.00190 0.00634 0.00802 2.24506 A73 1.88421 -0.00463 -0.00067 -0.00325 -0.00403 1.88018 A74 2.16162 -0.00501 -0.00097 -0.00281 -0.00370 2.15792 A75 2.11773 -0.00029 -0.00094 -0.00047 -0.00158 2.11615 A76 2.17497 -0.00015 0.00010 0.00014 0.00006 2.17503 A77 1.99047 0.00045 0.00133 0.00048 0.00152 1.99200 A78 1.90685 0.00290 0.00056 0.00266 0.00321 1.91006 A79 2.29504 -0.00618 0.00021 -0.00463 -0.00443 2.29061 A80 2.08129 0.00328 -0.00074 0.00197 0.00122 2.08251 A81 1.97048 0.00376 0.00042 0.00252 0.00281 1.97330 A82 2.10307 -0.00138 0.00083 0.00047 0.00127 2.10434 A83 2.20956 -0.00237 -0.00124 -0.00275 -0.00402 2.20554 D1 3.00058 -0.00057 0.00798 0.02025 0.02824 3.02883 D2 1.08515 -0.00063 0.00638 0.02089 0.02728 1.11243 D3 -1.15850 -0.00159 0.01046 0.02107 0.03149 -1.12701 D4 -1.02198 0.00136 -0.00621 -0.01998 -0.02619 -1.04816 D5 0.85172 -0.00620 -0.01045 -0.03029 -0.04077 0.81095 D6 3.10035 0.00134 -0.00600 -0.01919 -0.02516 3.07519 D7 3.04845 0.00116 0.01525 0.02864 0.04388 3.09233 D8 1.18655 0.00225 0.01578 0.03383 0.04965 1.23621 D9 -1.01088 -0.00144 0.00979 0.02437 0.03413 -0.97675 D10 -1.07741 -0.00393 -0.02027 -0.04963 -0.06991 -1.14731 D11 0.75448 -0.00291 -0.02319 -0.05547 -0.07866 0.67582 D12 2.97644 -0.00117 -0.02161 -0.04789 -0.06949 2.90695 D13 2.80662 0.00979 0.00518 0.03636 0.04156 2.84819 D14 0.93764 0.00564 0.00770 0.03783 0.04550 0.98314 D15 -1.31960 0.00502 0.00766 0.03358 0.04123 -1.27837 D16 1.12760 0.00122 0.00603 0.02040 0.02643 1.15402 D17 3.00907 0.00015 0.00470 0.00716 0.01186 3.02093 D18 -1.01859 0.00077 0.00407 0.01180 0.01586 -1.00272 D19 3.02416 0.00051 0.00131 0.00343 0.00474 3.02890 D20 1.20117 -0.00012 0.00083 0.00260 0.00344 1.20461 D21 -1.04545 0.00004 0.00093 0.00258 0.00350 -1.04195 D22 1.28674 0.00076 0.00660 0.01909 0.02570 1.31244 D23 3.08969 0.00147 0.00737 0.01922 0.02659 3.11628 D24 -0.89463 0.00090 0.00648 0.01999 0.02646 -0.86816 D25 -2.99548 0.00077 0.00493 0.01430 0.01923 -2.97625 D26 1.47995 0.00050 0.00481 0.01532 0.02013 1.50008 D27 -0.80061 0.00102 0.00557 0.01444 0.02001 -0.78060 D28 2.94282 -0.00483 -0.01299 -0.01732 -0.03034 2.91248 D29 0.86880 -0.00246 -0.02160 -0.02785 -0.04943 0.81937 D30 -1.22493 0.00008 -0.01620 -0.03045 -0.04664 -1.27157 D31 -1.21367 0.00123 -0.00094 -0.00282 -0.00435 -1.21803 D32 3.10734 -0.00081 0.00025 0.00503 0.00591 3.11325 D33 0.97159 -0.00030 0.00013 0.00107 0.00117 0.97276 D34 -2.77331 0.00482 0.03253 0.03055 0.06320 -2.71011 D35 -0.60963 -0.00050 0.03077 0.03540 0.06660 -0.54302 D36 1.45856 0.00223 0.03288 0.03713 0.07007 1.52863 D37 2.43967 0.00319 -0.03686 -0.05490 -0.09190 2.34777 D38 0.28784 0.00197 -0.03639 -0.05929 -0.09614 0.19170 D39 -1.75985 0.00247 -0.03898 -0.06558 -0.10459 -1.86444 D40 -0.15563 -0.00074 -0.01965 -0.03264 -0.05201 -0.20764 D41 2.98174 0.00055 -0.02347 -0.00616 -0.02935 2.95240 D42 -3.06756 0.00149 0.01934 0.03336 0.05242 -3.01515 D43 0.06981 0.00278 0.01552 0.05984 0.07508 0.14488 D44 0.64918 0.00634 0.02083 0.05622 0.07685 0.72603 D45 -1.36318 0.00339 0.01977 0.04463 0.06460 -1.29858 D46 2.72412 0.00670 0.01933 0.05487 0.07418 2.79831 D47 -2.68070 0.00424 0.01341 0.03415 0.04736 -2.63333 D48 1.59013 0.00130 0.01236 0.02255 0.03511 1.62524 D49 -0.60576 0.00461 0.01191 0.03279 0.04470 -0.56106 D50 -0.17517 -0.00115 -0.00747 0.00456 -0.00294 -0.17811 D51 2.99297 -0.00342 -0.01614 -0.00709 -0.02333 2.96964 D52 3.11872 0.00261 -0.00166 0.02358 0.02201 3.14073 D53 0.00367 0.00033 -0.01032 0.01193 0.00162 0.00530 D54 -2.99254 -0.00118 0.02549 0.00290 0.02831 -2.96424 D55 0.13775 0.00005 0.01239 0.02412 0.03645 0.17421 D56 -0.00645 -0.00064 0.01907 -0.01435 0.00473 -0.00171 D57 3.12385 0.00059 0.00598 0.00688 0.01288 3.13673 D58 3.10784 0.00225 -0.00924 0.03133 0.02219 3.13003 D59 -0.02934 0.00093 -0.00525 0.00367 -0.00155 -0.03090 D60 0.24240 0.00236 0.01472 0.07403 0.08871 0.33111 D61 -2.89478 0.00104 0.01871 0.04637 0.06497 -2.82981 D62 -3.11470 -0.00221 0.00090 -0.00583 -0.00505 -3.11975 D63 -0.00352 0.00045 0.01085 0.00753 0.01832 0.01480 D64 -0.23757 -0.00231 -0.02177 -0.04717 -0.06890 -0.30648 D65 2.87361 0.00035 -0.01182 -0.03380 -0.04554 2.82807 D66 -3.09693 -0.00230 -0.00300 -0.02793 -0.03088 -3.12781 D67 0.03995 -0.00085 -0.00727 0.00162 -0.00568 0.03427 D68 3.12014 0.00101 -0.01317 0.01594 0.00281 3.12295 D69 -0.01630 -0.00044 0.01328 -0.01589 -0.00259 -0.01889 D70 -0.00379 -0.00039 0.01210 -0.00242 0.00971 0.00592 D71 3.13921 -0.00123 0.00678 0.00347 0.01029 -3.13368 D72 0.00635 0.00065 -0.01935 0.01047 -0.00889 -0.00254 D73 -3.12311 -0.00068 -0.00528 -0.01234 -0.01765 -3.14076 D74 0.92997 0.00798 0.02252 -0.04747 -0.02441 0.90555 D75 2.99295 0.00841 0.02010 -0.04176 -0.02214 2.97081 D76 -1.14291 0.00512 0.02204 -0.04034 -0.01839 -1.16130 D77 3.00507 0.00266 0.02600 -0.04299 -0.01642 2.98865 D78 -1.21513 0.00309 0.02359 -0.03728 -0.01414 -1.22927 D79 0.93219 -0.00020 0.02552 -0.03587 -0.01039 0.92180 D80 -1.15493 0.00149 0.02702 -0.03474 -0.00719 -1.16212 D81 0.90806 0.00192 0.02461 -0.02903 -0.00491 0.90315 D82 3.05538 -0.00137 0.02655 -0.02761 -0.00116 3.05422 D83 0.67611 -0.00085 -0.01255 0.00464 -0.00805 0.66807 D84 2.77202 -0.00400 -0.01118 0.00157 -0.00979 2.76223 D85 -1.38032 -0.00398 -0.01166 0.00450 -0.00718 -1.38750 D86 2.71594 0.01026 -0.01288 0.02326 0.01034 2.72628 D87 -1.47134 0.00711 -0.01152 0.02019 0.00859 -1.46275 D88 0.65950 0.00714 -0.01200 0.02313 0.01121 0.67071 D89 -1.39050 0.00318 -0.01288 0.00617 -0.00666 -1.39715 D90 0.70541 0.00003 -0.01151 0.00310 -0.00840 0.69700 D91 2.83625 0.00006 -0.01199 0.00603 -0.00579 2.83046 D92 -1.86179 0.00090 0.02988 0.06651 0.09651 -1.76528 D93 0.15067 -0.00234 0.02781 0.05893 0.08664 0.23731 D94 2.24059 0.00150 0.02921 0.06335 0.09249 2.33308 D95 2.35352 -0.00459 0.03416 0.05909 0.09332 2.44684 D96 -1.91721 -0.00783 0.03209 0.05151 0.08345 -1.83376 D97 0.17271 -0.00400 0.03350 0.05593 0.08930 0.26201 D98 0.19217 0.00106 0.03357 0.06606 0.09953 0.29169 D99 2.20463 -0.00219 0.03150 0.05847 0.08965 2.29428 D100 -1.98864 0.00165 0.03291 0.06290 0.09550 -1.89314 D101 1.57682 -0.00094 -0.01181 -0.04513 -0.05695 1.51987 D102 -0.54826 0.00014 -0.01261 -0.04085 -0.05347 -0.60173 D103 -2.67477 0.00022 -0.01112 -0.04205 -0.05333 -2.72810 D104 -0.49063 0.00084 -0.00996 -0.03770 -0.04756 -0.53819 D105 -2.61570 0.00192 -0.01077 -0.03343 -0.04408 -2.65979 D106 1.54097 0.00200 -0.00927 -0.03462 -0.04394 1.49703 D107 -2.57795 -0.00165 -0.01178 -0.04205 -0.05367 -2.63161 D108 1.58016 -0.00057 -0.01258 -0.03777 -0.05019 1.52997 D109 -0.54635 -0.00049 -0.01109 -0.03897 -0.05005 -0.59640 D110 -0.00011 0.00002 -0.00057 -0.00640 -0.00701 -0.00712 D111 3.14027 0.00073 0.00400 -0.01146 -0.00751 3.13276 D112 -3.11657 -0.00241 -0.00886 -0.01760 -0.02636 3.14025 D113 0.02381 -0.00170 -0.00428 -0.02265 -0.02686 -0.00306 D114 -0.01016 0.00098 0.02550 -0.01391 0.01161 0.00145 D115 3.13296 0.00007 0.01974 -0.00754 0.01223 -3.13799 D116 3.12609 0.00249 -0.00192 0.01913 0.01722 -3.13988 D117 -0.01398 0.00158 -0.00768 0.02550 0.01784 0.00386 Item Value Threshold Converged? Maximum Force 0.018869 0.002500 NO RMS Force 0.003684 0.001667 NO Maximum Displacement 0.287164 0.010000 NO RMS Displacement 0.072412 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.045917 0.000000 3 P 2.997817 4.893337 0.000000 4 O 1.619443 1.631895 3.401998 0.000000 5 O 1.619854 4.143409 1.638119 2.514638 0.000000 6 O 3.555707 1.599630 5.239986 2.541244 4.716071 7 O 1.601411 3.503134 3.396232 2.504565 2.578278 8 O 3.386468 1.621873 5.924887 2.556311 4.803901 9 O 4.111500 6.154040 1.609282 4.612434 2.501640 10 O 3.443218 4.254524 1.601837 3.052178 2.491988 11 O 8.090491 6.246613 9.283631 7.308193 9.160239 12 O 5.124987 4.208475 6.522091 4.750375 6.227656 13 O 1.471301 3.712343 4.176772 2.609667 2.569945 14 O 4.161740 1.469526 5.412396 2.563242 4.910341 15 O 3.599165 5.495573 1.473323 4.151936 2.618516 16 O 7.063825 8.442392 8.927891 8.102906 8.071306 17 N 3.731160 4.483285 6.573121 4.380813 5.247824 18 N 6.144666 6.074470 7.652846 6.317712 7.255970 19 N 4.403626 4.632150 6.673421 4.767386 5.801667 20 N 5.172857 6.363852 7.510397 6.105373 6.422752 21 N 7.265460 7.894237 8.717290 7.854121 8.264307 22 C 4.865970 2.654641 6.676169 3.912350 6.132368 23 C 6.305761 5.576580 7.703595 6.105980 7.418882 24 C 5.642336 3.894123 7.061988 4.868502 6.771662 25 C 7.045684 5.230202 8.600758 6.327607 8.261248 26 C 7.128486 5.886845 8.828287 6.746803 8.400343 27 C 4.301312 5.113407 6.822312 5.007350 5.711738 28 C 5.405962 5.717819 7.279548 5.814442 6.629597 29 C 6.122194 7.281898 8.114129 7.035759 7.242279 30 C 6.187949 6.936216 7.967768 6.854815 7.305976 31 C 7.206062 7.427531 8.519133 7.547374 8.204193 32 H 2.157507 4.447901 3.657234 3.387886 2.852077 33 H 3.530380 2.190595 6.079904 2.798955 4.837481 34 H 4.323544 4.869496 2.165567 3.849933 3.379380 35 H 4.397209 6.779507 2.173460 5.182352 2.806369 36 H 8.280706 6.172362 9.360204 7.330677 9.294383 37 H 3.201444 3.519538 6.121264 3.558850 4.802029 38 H 3.989944 5.133329 6.830523 4.847948 5.389860 39 H 3.909152 3.701854 6.146002 3.985629 5.331838 40 H 5.520490 2.833053 7.207073 4.327995 6.711077 41 H 4.942000 3.004141 7.145870 4.209313 6.380605 42 H 6.969435 6.262436 7.993155 6.735250 7.921739 43 H 5.937680 4.098574 6.914597 5.017914 6.861727 44 H 7.373122 5.269827 9.147459 6.555340 8.678743 45 H 8.184727 6.961409 9.805276 7.827790 9.431380 46 H 6.905933 5.750553 8.925790 6.620298 8.301602 47 H 8.043141 8.111836 9.124641 8.286543 8.961740 6 7 8 9 10 6 O 0.000000 7 O 3.249107 0.000000 8 O 2.474834 3.905338 0.000000 9 O 6.721419 4.785676 7.088267 0.000000 10 O 4.775620 4.027597 5.555479 2.495615 0.000000 11 O 4.802962 7.142068 6.679227 10.875073 8.831344 12 O 2.634402 3.976158 4.643783 8.122306 6.446026 13 O 4.422084 2.626185 3.406265 4.952694 4.689033 14 O 2.629542 4.792781 2.651351 6.513682 4.369214 15 O 5.413566 3.307564 6.533214 2.632399 2.649341 16 O 7.656350 5.937427 7.889978 10.032319 9.897847 17 N 4.335124 3.427638 3.507509 7.716162 7.043852 18 N 4.654194 4.713141 6.125770 9.185544 7.998112 19 N 3.681177 3.307937 4.226960 8.093513 7.072704 20 N 5.786723 4.280057 5.660827 8.665774 8.291542 21 N 6.636667 5.781803 7.756825 10.104160 9.401875 22 C 1.452074 4.425654 2.973582 8.171248 6.185090 23 C 4.021209 5.009915 5.815782 9.297096 7.759638 24 C 2.372391 4.813694 4.398295 8.640993 6.666593 25 C 3.807584 6.161061 5.443193 10.185330 8.229043 26 C 4.415087 6.028981 5.882687 10.418367 8.730779 27 C 4.542830 3.467396 4.413726 8.075342 7.404810 28 C 4.534383 4.056047 5.506883 8.734874 7.765724 29 C 6.456335 4.958442 6.759338 9.320084 8.959501 30 C 5.842197 4.816164 6.638167 9.325095 8.664279 31 C 6.020671 5.692160 7.465809 9.999730 9.017414 32 H 4.160927 0.975507 4.691846 4.897903 4.602058 33 H 3.364699 4.380812 0.975149 7.064819 5.707013 34 H 5.222361 4.696741 6.287803 2.897719 0.973971 35 H 7.282570 4.970395 7.581313 0.974409 3.381390 36 H 4.848861 7.470032 6.720138 10.921758 8.746594 37 H 3.527503 3.123686 2.504516 7.301581 6.394624 38 H 5.194573 3.920756 4.076094 7.809539 7.417774 39 H 2.672393 2.910939 3.471871 7.618942 6.354954 40 H 2.098203 5.301769 3.220302 8.640821 6.494589 41 H 2.083533 4.519364 2.707248 8.606024 6.811398 42 H 4.670687 5.615287 6.699185 9.588161 8.023098 43 H 2.663198 5.159490 4.940680 8.481090 6.360776 44 H 4.060613 6.670795 5.272335 10.696234 8.690494 45 H 5.480435 7.027676 6.947883 11.402200 9.723661 46 H 4.431323 5.898139 5.451737 10.477592 8.896271 47 H 6.624535 6.506578 8.273118 10.620740 9.560333 11 12 13 14 15 11 O 0.000000 12 O 3.248111 0.000000 13 O 8.926739 5.987058 0.000000 14 O 6.680846 5.208673 4.837545 0.000000 15 O 8.881381 6.081659 4.858085 6.178096 0.000000 16 O 8.890237 6.410645 6.883503 9.903933 8.309739 17 N 7.494437 4.772825 3.193147 5.898087 6.688653 18 N 4.424465 2.316793 6.748831 7.282143 6.945615 19 N 5.626334 2.845601 4.621859 6.038336 6.368187 20 N 7.890883 5.163306 4.859857 7.827988 7.199139 21 N 6.481555 4.526321 7.643812 9.219831 7.851259 22 C 3.726441 2.376122 5.531667 3.389664 6.754681 23 C 3.013817 1.429591 7.056846 6.589772 7.094674 24 C 2.470076 1.428701 6.483899 4.586155 6.832549 25 C 1.418905 2.400940 7.743467 5.850255 8.308843 26 C 2.378156 2.336649 7.713951 6.784403 8.382097 27 C 6.979078 4.200461 4.102577 6.569611 6.638337 28 C 5.409649 2.849077 5.773416 7.069016 6.706862 29 C 7.816813 5.254813 6.032646 8.736201 7.555730 30 C 6.549110 4.155327 6.410687 8.329562 7.281550 31 C 5.297089 3.630178 7.774974 8.647983 7.641661 32 H 7.743954 4.507918 2.853053 5.751491 3.364819 33 H 7.628072 5.600342 3.255604 2.908577 6.863777 34 H 8.889169 6.707711 5.625673 4.839498 2.830565 35 H 11.393789 8.508852 5.083652 7.276401 2.834082 36 H 0.970010 3.770318 9.158446 6.392388 9.054693 37 H 7.094513 4.438160 2.786442 4.911172 6.376362 38 H 8.502228 5.755598 3.113732 6.503986 7.027635 39 H 5.104411 2.218874 4.319389 5.076112 5.944621 40 H 3.879796 3.336615 6.160479 3.085570 7.418067 41 H 4.155749 2.705086 5.335988 3.933631 7.247351 42 H 2.887193 2.081737 7.855309 7.160037 7.247223 43 H 2.488357 2.068330 6.950754 4.523188 6.662475 44 H 2.085127 3.242451 7.928978 5.782913 9.003256 45 H 2.474978 3.297317 8.765031 7.809685 9.275683 46 H 3.305384 2.739435 7.291270 6.753380 8.579268 47 H 5.172950 4.074594 8.714945 9.241107 8.160840 16 17 18 19 20 16 O 0.000000 17 N 4.616567 0.000000 18 N 4.609069 4.785847 0.000000 19 N 4.079203 2.316939 2.476667 0.000000 20 N 2.300618 2.316086 4.091887 2.386313 0.000000 21 N 3.083006 5.458753 2.255357 3.572011 3.780179 22 C 7.797470 4.683501 4.396796 3.732646 6.008252 23 C 6.000614 5.341412 1.445431 3.109676 5.191047 24 C 7.634254 5.414178 3.549629 3.820073 6.206175 25 C 7.914040 6.154793 3.708016 4.419953 6.702272 26 C 6.649759 5.668698 2.538594 3.664993 5.728104 27 C 3.482894 1.365478 3.665280 1.392014 1.298758 28 C 3.593879 3.555071 1.375271 1.372916 2.729395 29 C 1.219235 3.637729 3.614538 2.860745 1.418480 30 C 2.388354 4.096756 2.220758 2.421767 2.428433 31 C 4.287706 5.736968 1.400265 3.543258 4.505202 32 H 5.328563 3.485390 4.787998 3.428762 3.884043 33 H 8.389813 3.841258 7.010564 4.971883 6.111760 34 H 10.479010 7.832117 8.310896 7.645413 8.975131 35 H 9.778750 7.794837 9.347903 8.236893 8.555382 36 H 9.711685 7.969743 5.257481 6.252827 8.578979 37 H 5.511962 1.007178 4.938058 2.519482 3.228858 38 H 4.699436 1.008946 5.654525 3.229351 2.502640 39 H 5.060096 2.556323 2.742854 1.011524 3.283720 40 H 8.854067 5.535818 5.408058 4.788574 7.018242 41 H 7.213153 3.967179 4.248333 3.201880 5.346501 42 H 6.640004 6.351880 2.064610 4.099444 6.074904 43 H 8.472917 6.290262 4.252510 4.730419 7.101205 44 H 8.386920 6.253869 4.515126 4.818308 7.026463 45 H 7.039448 6.591944 3.043762 4.547293 6.411474 46 H 6.115932 4.941122 2.672846 3.142284 5.052510 47 H 5.213404 6.777423 2.162602 4.534684 5.585509 21 22 23 24 25 21 N 0.000000 22 C 6.520144 0.000000 23 C 3.640629 3.503416 0.000000 24 C 5.797989 1.521761 2.343037 0.000000 25 C 5.846904 2.599973 2.388836 1.563153 0.000000 26 C 4.477333 3.414731 1.536882 2.416824 1.532039 27 C 4.101812 4.766306 4.479317 5.110739 5.722841 28 C 2.255551 4.459629 2.524534 4.065339 4.420935 29 C 2.608136 6.578897 4.944169 6.450310 6.787758 30 C 1.388501 5.827434 3.622143 5.410796 5.652953 31 C 1.302638 5.785921 2.555136 4.843966 4.814817 32 H 5.470615 5.242586 5.342060 5.516420 6.771270 33 H 8.530651 3.922237 6.769069 5.364793 6.394425 34 H 9.756856 6.566914 7.987725 6.888771 8.434730 35 H 10.055099 8.721293 9.602584 9.153524 10.671078 36 H 7.376950 3.780091 3.820147 2.717049 1.961913 37 H 5.979475 3.954548 5.231623 4.881398 5.749471 38 H 6.061677 5.626677 6.306616 6.410849 7.158166 39 H 4.305647 2.796378 2.913192 3.029858 3.874841 40 H 7.562587 1.096175 4.389043 2.170189 2.948949 41 H 6.208807 1.094731 3.584853 2.178786 2.817399 42 H 3.959358 4.217906 1.097674 2.834812 2.798017 43 H 6.490945 2.154037 2.981148 1.097688 2.184785 44 H 6.571235 2.652910 3.334452 2.219616 1.100250 45 H 4.641981 4.440405 2.212456 3.356862 2.180242 46 H 4.380213 3.419041 2.163163 2.878183 2.179492 47 H 2.131556 6.312068 2.849687 5.171019 4.981844 26 27 28 29 30 26 C 0.000000 27 C 4.956489 0.000000 28 C 3.325432 2.336551 0.000000 29 C 5.597155 2.384134 2.459488 0.000000 30 C 4.393952 2.732901 1.374510 1.474686 0.000000 31 C 3.497393 4.464189 2.192537 3.594266 2.141552 32 H 6.444629 3.350204 4.011860 4.474789 4.502067 33 H 6.829798 4.938741 6.297868 7.315183 7.348443 34 H 8.998871 8.094259 8.224290 9.541787 9.134091 35 H 10.777006 8.102254 8.825270 9.168244 9.279269 36 H 3.234398 7.585602 6.176980 8.604977 7.377497 37 H 5.512643 2.084333 3.878789 4.459576 4.681432 38 H 6.647158 2.034103 4.359068 3.917745 4.674555 39 H 3.460648 2.118399 2.061464 3.844075 3.301817 40 H 4.083063 5.757605 5.530229 7.636388 6.896486 41 H 3.279441 4.106066 4.075412 6.005665 5.390297 42 H 2.182404 5.448752 3.356097 5.672018 4.261033 43 H 3.234968 6.014527 4.903943 7.305425 6.215953 44 H 2.194454 5.996535 5.022916 7.253734 6.251998 45 H 1.091684 5.786149 3.986090 6.096528 4.831133 46 H 1.094746 4.284025 3.011263 5.054665 4.046187 47 H 3.725608 5.528333 3.222449 4.626056 3.200311 31 32 33 34 35 31 C 0.000000 32 H 5.573035 0.000000 33 H 8.323422 5.107674 0.000000 34 H 9.285588 5.254394 6.505680 0.000000 35 H 10.064160 4.890603 7.547350 3.784836 0.000000 36 H 6.196669 8.154800 7.635473 8.756142 11.509745 37 H 6.057533 3.454054 2.884237 7.186160 7.497092 38 H 6.494538 3.825094 4.192308 8.261734 7.799670 39 H 4.020316 3.313455 4.304575 6.907359 7.872697 40 H 6.779204 6.174314 4.055931 6.827429 9.272944 41 H 5.624342 5.240535 3.638064 7.300631 9.080410 42 H 2.704988 5.923260 7.659624 8.124583 9.903621 43 H 5.450379 5.908818 5.869071 6.438363 9.062083 44 H 5.643328 7.326166 6.167426 8.954268 11.211409 45 H 3.615999 7.384311 7.887734 9.944567 11.743739 46 H 3.670625 6.275472 6.349026 9.274027 10.798042 47 H 1.083188 6.425390 9.165926 9.731815 10.710193 36 37 38 39 40 36 H 0.000000 37 H 7.465348 0.000000 38 H 8.973636 1.727884 0.000000 39 H 5.617769 2.342610 3.542269 0.000000 40 H 3.672750 4.727851 6.431948 3.862900 0.000000 41 H 4.358088 3.302242 4.907715 2.398396 1.786516 42 H 3.692110 6.234294 7.302951 3.895319 4.997986 43 H 2.452891 5.699548 7.266610 3.902804 2.458061 44 H 2.317983 5.793077 7.227684 4.263465 2.712534 45 H 3.409245 6.513869 7.543809 4.473343 5.006504 46 H 4.064991 4.856663 5.886619 3.076623 4.132090 47 H 6.085157 7.041331 7.559052 4.897546 7.235076 41 42 43 44 45 41 H 0.000000 42 H 4.492242 0.000000 43 H 3.076502 3.111118 0.000000 44 H 2.657762 3.862424 2.867246 0.000000 45 H 4.310278 2.461765 4.014324 2.731785 0.000000 46 H 2.936158 3.062856 3.879481 2.411565 1.781822 47 H 6.266117 2.588838 5.633008 5.881712 3.587548 46 47 46 H 0.000000 47 H 4.137827 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.451262 -0.817905 0.725779 2 15 0 1.619042 2.052926 1.311734 3 15 0 4.273499 -0.793130 -1.654504 4 8 0 2.523472 0.798638 0.790342 5 8 0 3.770958 -1.175242 -0.142923 6 8 0 0.334633 2.015538 0.358994 7 8 0 1.197141 -1.059116 -0.240407 8 8 0 0.972809 1.506571 2.695335 9 8 0 5.759153 -1.411582 -1.642731 10 8 0 4.563002 0.772658 -1.480216 11 8 0 -3.626955 4.076034 -1.409798 12 8 0 -1.834776 1.397968 -1.002014 13 8 0 2.439545 -1.495275 2.031827 14 8 0 2.402798 3.295103 1.358943 15 8 0 3.368111 -1.234913 -2.729577 16 8 0 -3.506654 -4.605983 0.499239 17 7 0 -0.708278 -1.568979 2.562826 18 7 0 -3.353899 -0.336337 -1.230011 19 7 0 -1.952237 -0.842769 0.748056 20 7 0 -2.125417 -3.087722 1.538426 21 7 0 -4.297941 -2.370408 -1.470785 22 6 0 -0.877215 2.731573 0.715696 23 6 0 -3.188786 1.094915 -1.346321 24 6 0 -1.735024 2.746617 -0.541163 25 6 0 -3.197366 3.258109 -0.332884 26 6 0 -4.016663 1.964680 -0.387086 27 6 0 -1.620852 -1.892567 1.600002 28 6 0 -2.857914 -1.148739 -0.237352 29 6 0 -3.063148 -3.471221 0.545616 30 6 0 -3.429189 -2.389821 -0.387813 31 6 0 -4.232809 -1.158986 -1.945209 32 1 0 1.056723 -2.009419 -0.410174 33 1 0 1.642211 1.354973 3.388037 34 1 0 4.736973 1.210636 -2.332583 35 1 0 5.754084 -2.382982 -1.719084 36 1 0 -3.140106 4.914579 -1.382612 37 1 0 -0.185053 -0.708708 2.538832 38 1 0 -0.353420 -2.322957 3.131653 39 1 0 -1.374519 -0.019245 0.642088 40 1 0 -0.631597 3.751166 1.034606 41 1 0 -1.372675 2.205524 1.538026 42 1 0 -3.385821 1.371136 -2.390240 43 1 0 -1.246876 3.356566 -1.312261 44 1 0 -3.313648 3.777696 0.629955 45 1 0 -5.033326 2.153823 -0.736936 46 1 0 -4.058352 1.484251 0.595725 47 1 0 -4.779337 -0.772439 -2.796788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1563345 0.0891313 0.0729779 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4230.1712305802 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.64572703 A.U. after 12 cycles Convg = 0.8223D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009787466 RMS 0.002178516 Step number 13 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00234 0.00646 0.00775 0.01345 0.01722 Eigenvalues --- 0.01943 0.02052 0.02294 0.02353 0.02426 Eigenvalues --- 0.02438 0.02629 0.02752 0.02804 0.03009 Eigenvalues --- 0.03119 0.03271 0.03365 0.03483 0.03539 Eigenvalues --- 0.03852 0.04340 0.04513 0.04799 0.05160 Eigenvalues --- 0.05293 0.05322 0.05402 0.05420 0.05462 Eigenvalues --- 0.05498 0.05553 0.05788 0.05948 0.06084 Eigenvalues --- 0.06549 0.06689 0.07066 0.07766 0.08202 Eigenvalues --- 0.08921 0.11071 0.11546 0.12053 0.12177 Eigenvalues --- 0.13714 0.14008 0.14087 0.14532 0.14593 Eigenvalues --- 0.15034 0.15200 0.15628 0.15839 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16015 0.16077 Eigenvalues --- 0.16623 0.17277 0.17742 0.18260 0.20014 Eigenvalues --- 0.20115 0.20667 0.21469 0.21566 0.21671 Eigenvalues --- 0.21830 0.22727 0.23457 0.23606 0.23881 Eigenvalues --- 0.24891 0.24947 0.24982 0.25024 0.25036 Eigenvalues --- 0.25234 0.25793 0.27403 0.27653 0.28324 Eigenvalues --- 0.32818 0.33880 0.34054 0.34238 0.34272 Eigenvalues --- 0.34278 0.34372 0.34473 0.35773 0.37462 Eigenvalues --- 0.38598 0.39900 0.40822 0.41564 0.44063 Eigenvalues --- 0.45062 0.49087 0.51070 0.51467 0.52803 Eigenvalues --- 0.54485 0.55759 0.56472 0.59524 0.59903 Eigenvalues --- 0.60790 0.61033 0.61719 0.64455 0.67362 Eigenvalues --- 0.73061 0.76793 0.76821 0.77045 0.79321 Eigenvalues --- 0.86975 0.91587 0.93228 0.93552 0.95353 Eigenvalues --- 0.95754 0.98043 0.98387 0.99945 1.00040 Eigenvalues --- 1.00215 1.02826 1.15882 34.87739 58.33153 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.520 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.28231 -1.28231 Cosine: 0.520 > 0.500 Length: 1.926 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.11969014 RMS(Int)= 0.00300734 Iteration 2 RMS(Cart)= 0.00849260 RMS(Int)= 0.00075254 Iteration 3 RMS(Cart)= 0.00002686 RMS(Int)= 0.00075245 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06030 -0.00656 0.00079 -0.00083 -0.00004 3.06026 R2 3.06108 -0.00423 -0.00023 -0.00218 -0.00240 3.05868 R3 3.02623 0.00083 0.00356 0.00282 0.00637 3.03260 R4 2.78036 -0.00064 0.00034 -0.00026 0.00008 2.78044 R5 3.08384 -0.00779 0.00131 -0.00197 -0.00066 3.08317 R6 3.02286 -0.00110 0.00207 0.00071 0.00278 3.02564 R7 3.06490 0.00054 0.00482 0.00430 0.00912 3.07402 R8 2.77700 -0.00081 -0.00028 -0.00046 -0.00075 2.77626 R9 3.09560 -0.00003 0.00460 0.00400 0.00860 3.10420 R10 3.04110 -0.00263 0.00221 0.00048 0.00269 3.04380 R11 3.02703 -0.00233 0.00220 0.00056 0.00276 3.02979 R12 2.78418 -0.00083 -0.00074 -0.00063 -0.00137 2.78280 R13 2.74402 -0.00114 0.00630 0.00334 0.00964 2.75366 R14 1.84344 -0.00089 0.00056 0.00009 0.00065 1.84410 R15 1.84276 -0.00136 0.00038 -0.00007 0.00030 1.84307 R16 1.84137 -0.00164 0.00003 -0.00048 -0.00045 1.84091 R17 1.84054 -0.00167 -0.00002 -0.00052 -0.00054 1.84000 R18 2.68134 0.00028 0.00068 0.00062 0.00130 2.68264 R19 1.83305 0.00007 0.00022 0.00003 0.00025 1.83331 R20 2.70154 0.00242 0.00039 0.00038 0.00142 2.70295 R21 2.69985 0.00447 0.00169 0.00337 0.00445 2.70430 R22 2.30402 0.00006 -0.00013 0.00011 -0.00001 2.30401 R23 2.58038 -0.00063 0.00044 0.00081 0.00125 2.58163 R24 1.90329 0.00092 -0.00020 0.00210 0.00190 1.90519 R25 1.90663 -0.00063 -0.00037 0.00014 -0.00023 1.90640 R26 2.73147 0.00049 0.00310 -0.00273 0.00037 2.73184 R27 2.59889 0.00135 0.00258 -0.00243 0.00023 2.59911 R28 2.64612 -0.00113 -0.00096 -0.00211 -0.00309 2.64303 R29 2.63052 0.00277 0.00078 0.00203 0.00306 2.63358 R30 2.59443 0.00137 0.00052 0.00140 0.00217 2.59660 R31 1.91150 -0.00007 -0.00074 0.00139 0.00065 1.91215 R32 2.45430 -0.00089 -0.00050 0.00032 -0.00017 2.45413 R33 2.68054 -0.00305 0.00076 -0.00002 0.00050 2.68104 R34 2.62389 -0.00230 -0.00099 -0.00065 -0.00168 2.62221 R35 2.46163 -0.00132 -0.00066 0.00107 0.00033 2.46196 R36 2.87571 0.00180 0.00388 0.00257 0.00645 2.88216 R37 2.07147 -0.00035 -0.00065 -0.00112 -0.00177 2.06970 R38 2.06874 0.00024 -0.00062 0.00050 -0.00012 2.06863 R39 2.90429 -0.00037 -0.00005 -0.00165 -0.00066 2.90363 R40 2.07430 -0.00024 -0.00087 -0.00088 -0.00174 2.07256 R41 2.95393 -0.00241 -0.00411 -0.00742 -0.01259 2.94134 R42 2.07433 -0.00002 -0.00080 -0.00022 -0.00102 2.07331 R43 2.89513 -0.00269 -0.00249 -0.00528 -0.00777 2.88737 R44 2.07917 -0.00010 -0.00002 -0.00024 -0.00026 2.07891 R45 2.06298 0.00006 -0.00037 0.00012 -0.00026 2.06273 R46 2.06877 0.00002 0.00041 0.00013 0.00054 2.06931 R47 2.59745 0.00172 0.00171 -0.00065 0.00113 2.59858 R48 2.78675 -0.00257 -0.00148 -0.00255 -0.00428 2.78248 R49 2.04693 -0.00057 -0.00090 -0.00040 -0.00130 2.04563 A1 1.77752 0.00103 -0.00124 0.00069 -0.00052 1.77700 A2 1.78168 -0.00557 -0.00849 -0.01121 -0.01970 1.76198 A3 2.00924 0.00067 -0.00104 0.00368 0.00264 2.01188 A4 1.85588 0.00115 0.00331 0.00393 0.00717 1.86304 A5 1.96165 -0.00127 0.00272 -0.00056 0.00209 1.96374 A6 2.04878 0.00349 0.00372 0.00268 0.00631 2.05508 A7 1.80981 -0.00361 -0.00745 -0.01616 -0.02360 1.78621 A8 1.80747 0.00185 0.00053 0.00277 0.00323 1.81071 A9 1.94376 0.00055 0.00327 0.00564 0.00890 1.95265 A10 1.75208 0.00072 -0.00281 0.00249 -0.00034 1.75174 A11 2.05684 0.00134 0.00229 0.00444 0.00675 2.06359 A12 2.05992 -0.00109 0.00254 -0.00141 0.00108 2.06100 A13 1.75872 -0.00014 -0.00082 -0.00171 -0.00254 1.75618 A14 1.75489 0.00032 0.00052 0.00011 0.00063 1.75552 A15 1.99858 0.00032 0.00024 0.00146 0.00170 2.00028 A16 1.78034 0.00024 0.00081 0.00051 0.00132 1.78166 A17 2.04588 -0.00039 -0.00023 -0.00074 -0.00097 2.04491 A18 2.07552 -0.00026 -0.00046 0.00015 -0.00031 2.07521 A19 2.42684 -0.00979 -0.00476 -0.02149 -0.02625 2.40060 A20 2.33690 -0.00134 -0.00559 -0.00518 -0.01077 2.32614 A21 2.10862 -0.00498 -0.00298 -0.00349 -0.00647 2.10215 A22 1.94385 0.00447 0.00331 0.00975 0.01305 1.95690 A23 1.96584 -0.00000 -0.00014 -0.00025 -0.00039 1.96544 A24 1.95815 -0.00022 -0.00174 -0.00211 -0.00385 1.95430 A25 1.95695 -0.00023 -0.00125 -0.00208 -0.00333 1.95362 A26 1.90191 -0.00022 -0.00040 -0.00073 -0.00113 1.90078 A27 1.92189 -0.00200 0.00726 0.00248 0.00499 1.92688 A28 2.13271 0.00181 -0.00202 -0.00351 -0.00931 2.12340 A29 2.04373 -0.00196 -0.00422 -0.01237 -0.02043 2.02330 A30 2.05897 -0.00057 -0.00873 -0.00871 -0.02172 2.03725 A31 2.21656 0.00930 0.00289 -0.00007 0.00262 2.21919 A32 2.22980 -0.00918 -0.00522 -0.00264 -0.00800 2.22180 A33 1.82139 -0.00018 -0.00000 0.00239 0.00243 1.82382 A34 2.01335 -0.00158 0.00181 -0.00547 -0.00456 2.00879 A35 2.14378 -0.00001 -0.00626 -0.01093 -0.01929 2.12449 A36 2.07489 0.00116 -0.00623 -0.00103 -0.00961 2.06528 A37 2.13981 0.00070 -0.00039 0.00132 0.00105 2.14086 A38 1.83981 -0.00047 -0.00119 -0.00031 -0.00152 1.83829 A39 1.84671 0.00884 -0.00172 0.00066 -0.00110 1.84561 A40 1.92104 -0.00458 0.00024 -0.00496 -0.00475 1.91629 A41 1.90211 -0.00126 -0.00536 0.00073 -0.00469 1.89742 A42 1.93628 -0.00282 0.01026 0.00044 0.01070 1.94697 A43 1.94985 -0.00106 -0.00488 0.00231 -0.00262 1.94723 A44 1.90692 0.00094 0.00125 0.00067 0.00190 1.90882 A45 1.87415 0.00481 0.00889 -0.00759 0.00192 1.87607 A46 1.81306 0.00016 0.00222 0.00306 0.00426 1.81733 A47 1.92380 -0.00104 -0.00247 0.00913 0.00676 1.93055 A48 2.03602 -0.00412 -0.00313 -0.00280 -0.00545 2.03057 A49 1.88094 -0.00101 -0.00659 -0.00153 -0.00831 1.87263 A50 1.93315 0.00143 0.00172 0.00052 0.00212 1.93527 A51 1.87176 0.00595 0.00076 0.00991 0.01192 1.88368 A52 1.86142 -0.00078 -0.00024 -0.00191 -0.00520 1.85622 A53 1.90603 -0.00090 -0.00036 -0.00278 -0.00235 1.90367 A54 2.00482 -0.00500 0.00187 -0.01175 -0.00863 1.99619 A55 1.91241 -0.00073 -0.00652 -0.00061 -0.00782 1.90459 A56 1.90477 0.00163 0.00452 0.00729 0.01229 1.91706 A57 1.95059 -0.00046 -0.00277 -0.00111 -0.00321 1.94738 A58 1.87330 -0.00234 -0.00274 -0.00347 -0.00531 1.86798 A59 1.93903 0.00052 0.00157 0.00194 0.00284 1.94187 A60 1.79191 0.00223 -0.00266 -0.00508 -0.01114 1.78077 A61 1.94981 -0.00075 0.00317 0.00230 0.00660 1.95641 A62 1.95318 0.00085 0.00295 0.00477 0.00884 1.96202 A63 1.78421 -0.00016 -0.00080 -0.00883 -0.01154 1.77267 A64 1.98197 -0.00035 -0.00141 -0.00159 -0.00225 1.97972 A65 1.90973 0.00044 0.00264 0.00438 0.00737 1.91710 A66 1.94238 -0.00116 0.00015 0.00385 0.00472 1.94710 A67 1.93810 0.00140 -0.00109 0.00085 0.00013 1.93823 A68 1.90527 -0.00009 0.00045 0.00097 0.00109 1.90636 A69 1.99537 0.00369 0.00446 0.00083 0.00488 2.00025 A70 2.10731 -0.00432 -0.00385 -0.00249 -0.00674 2.10058 A71 2.18034 0.00062 -0.00070 0.00150 0.00122 2.18156 A72 2.24506 0.00328 0.00477 -0.00297 0.00132 2.24639 A73 1.88018 -0.00188 -0.00239 -0.00120 -0.00375 1.87643 A74 2.15792 -0.00140 -0.00220 0.00420 0.00238 2.16030 A75 2.11615 0.00001 -0.00094 0.00039 -0.00048 2.11567 A76 2.17503 0.00001 0.00004 0.00092 0.00103 2.17606 A77 1.99200 -0.00002 0.00090 -0.00130 -0.00066 1.99134 A78 1.91006 0.00124 0.00191 0.00071 0.00266 1.91273 A79 2.29061 -0.00292 -0.00263 -0.00054 -0.00329 2.28732 A80 2.08251 0.00167 0.00073 -0.00019 0.00051 2.08302 A81 1.97330 0.00130 0.00167 -0.00147 0.00018 1.97348 A82 2.10434 -0.00057 0.00075 0.00102 0.00174 2.10609 A83 2.20554 -0.00072 -0.00239 0.00047 -0.00195 2.20359 D1 3.02883 -0.00011 0.01677 0.01878 0.03558 3.06441 D2 1.11243 0.00002 0.01620 0.01774 0.03395 1.14638 D3 -1.12701 -0.00060 0.01870 0.02054 0.03921 -1.08779 D4 -1.04816 0.00089 -0.01555 -0.02334 -0.03888 -1.08704 D5 0.81095 -0.00442 -0.02421 -0.03406 -0.05830 0.75265 D6 3.07519 0.00010 -0.01494 -0.02791 -0.04282 3.03236 D7 3.09233 0.00071 0.02606 0.03211 0.05815 -3.13270 D8 1.23621 0.00128 0.02948 0.03428 0.06384 1.30004 D9 -0.97675 -0.00063 0.02027 0.02961 0.04983 -0.92693 D10 -1.14731 -0.00213 -0.04151 -0.05704 -0.09857 -1.24588 D11 0.67582 -0.00190 -0.04671 -0.05853 -0.10526 0.57056 D12 2.90695 -0.00165 -0.04126 -0.05494 -0.09616 2.81079 D13 2.84819 0.00415 0.02468 0.04674 0.07147 2.91965 D14 0.98314 0.00292 0.02702 0.04731 0.07430 1.05744 D15 -1.27837 0.00285 0.02449 0.04409 0.06856 -1.20981 D16 1.15402 0.00222 0.01569 0.02445 0.04015 1.19418 D17 3.02093 -0.00090 0.00704 0.00879 0.01583 3.03677 D18 -1.00272 0.00073 0.00942 0.01579 0.02521 -0.97752 D19 3.02890 0.00040 0.00282 0.00447 0.00729 3.03619 D20 1.20461 0.00010 0.00204 0.00432 0.00637 1.21098 D21 -1.04195 0.00000 0.00208 0.00318 0.00526 -1.03669 D22 1.31244 0.00087 0.01526 0.02332 0.03858 1.35102 D23 3.11628 0.00122 0.01579 0.02311 0.03890 -3.12800 D24 -0.86816 0.00080 0.01571 0.02321 0.03893 -0.82924 D25 -2.97625 0.00054 0.01142 0.01621 0.02763 -2.94862 D26 1.50008 0.00054 0.01195 0.01786 0.02981 1.52989 D27 -0.78060 0.00105 0.01188 0.01829 0.03017 -0.75044 D28 2.91248 -0.00204 -0.01801 -0.02515 -0.04318 2.86930 D29 0.81937 -0.00139 -0.02935 -0.02340 -0.05274 0.76663 D30 -1.27157 0.00102 -0.02770 -0.02166 -0.04934 -1.32091 D31 -1.21803 0.00079 -0.00258 0.00278 -0.00131 -1.21933 D32 3.11325 -0.00032 0.00351 0.01128 0.01632 3.12958 D33 0.97276 -0.00016 0.00069 0.00647 0.00714 0.97990 D34 -2.71011 0.00140 0.03753 0.04739 0.08510 -2.62501 D35 -0.54302 -0.00086 0.03955 0.04191 0.08206 -0.46096 D36 1.52863 0.00041 0.04161 0.04863 0.09027 1.61891 D37 2.34777 -0.00200 -0.05457 -0.08668 -0.14122 2.20655 D38 0.19170 0.00103 -0.05709 -0.07721 -0.13467 0.05703 D39 -1.86444 0.00001 -0.06211 -0.08331 -0.14507 -2.00951 D40 -0.20764 -0.00086 -0.03088 -0.04099 -0.07102 -0.27866 D41 2.95240 -0.00059 -0.01743 -0.03211 -0.04870 2.90369 D42 -3.01515 0.00175 0.03113 0.04397 0.07426 -2.94089 D43 0.14488 0.00201 0.04458 0.05285 0.09658 0.24146 D44 0.72603 0.00116 0.04564 -0.00698 0.03836 0.76439 D45 -1.29858 -0.00002 0.03836 -0.00379 0.03484 -1.26374 D46 2.79831 0.00198 0.04405 -0.00112 0.04290 2.84121 D47 -2.63333 0.00072 0.02813 -0.00890 0.01897 -2.61436 D48 1.62524 -0.00047 0.02085 -0.00572 0.01545 1.64069 D49 -0.56106 0.00154 0.02654 -0.00304 0.02351 -0.53755 D50 -0.17811 -0.00134 -0.00175 -0.00917 -0.01104 -0.18915 D51 2.96964 -0.00184 -0.01386 -0.01537 -0.02934 2.94030 D52 3.14073 0.00028 0.01307 -0.00713 0.00597 -3.13648 D53 0.00530 -0.00021 0.00096 -0.01334 -0.01233 -0.00704 D54 -2.96424 -0.00092 0.01681 0.00722 0.02391 -2.94032 D55 0.17421 -0.00040 0.02165 0.01255 0.03413 0.20834 D56 -0.00171 -0.00000 0.00281 0.00553 0.00833 0.00662 D57 3.13673 0.00051 0.00765 0.01086 0.01855 -3.12790 D58 3.13003 0.00027 0.01318 0.01131 0.02482 -3.12834 D59 -0.03090 -0.00007 -0.00092 0.00196 0.00121 -0.02968 D60 0.33111 0.00146 0.05268 0.06780 0.12010 0.45121 D61 -2.82981 0.00112 0.03858 0.05845 0.09650 -2.73331 D62 -3.11975 -0.00035 -0.00300 -0.00678 -0.00993 -3.12968 D63 0.01480 0.00022 0.01088 0.00030 0.01104 0.02584 D64 -0.30648 -0.00170 -0.04092 -0.06293 -0.10387 -0.41035 D65 2.82807 -0.00113 -0.02704 -0.05585 -0.08290 2.74518 D66 -3.12781 -0.00032 -0.01834 -0.01192 -0.03030 3.12508 D67 0.03427 -0.00005 -0.00337 -0.00204 -0.00555 0.02872 D68 3.12295 -0.00015 0.00167 -0.01912 -0.01739 3.10557 D69 -0.01889 0.00004 -0.00154 0.00007 -0.00144 -0.02033 D70 0.00592 -0.00033 0.00577 -0.01310 -0.00732 -0.00140 D71 -3.13368 -0.00020 0.00611 0.00227 0.00841 -3.12527 D72 -0.00254 0.00020 -0.00528 0.00453 -0.00076 -0.00330 D73 -3.14076 -0.00035 -0.01048 -0.00117 -0.01167 3.13075 D74 0.90555 0.00353 -0.01450 0.05911 0.04579 0.95134 D75 2.97081 0.00367 -0.01315 0.05651 0.04226 3.01308 D76 -1.16130 0.00160 -0.01092 0.05709 0.04610 -1.11519 D77 2.98865 0.00180 -0.00975 0.05379 0.04522 3.03387 D78 -1.22927 0.00194 -0.00840 0.05119 0.04169 -1.18758 D79 0.92180 -0.00013 -0.00617 0.05177 0.04553 0.96733 D80 -1.16212 0.00025 -0.00427 0.05659 0.05348 -1.10863 D81 0.90315 0.00039 -0.00292 0.05399 0.04996 0.95310 D82 3.05422 -0.00168 -0.00069 0.05457 0.05379 3.10802 D83 0.66807 0.00078 -0.00478 0.01131 0.00597 0.67404 D84 2.76223 -0.00090 -0.00581 0.00959 0.00333 2.76555 D85 -1.38750 -0.00093 -0.00426 0.01299 0.00862 -1.37888 D86 2.72628 0.00463 0.00614 0.00248 0.00835 2.73463 D87 -1.46275 0.00296 0.00510 0.00076 0.00571 -1.45704 D88 0.67071 0.00292 0.00666 0.00415 0.01100 0.68171 D89 -1.39715 0.00121 -0.00395 -0.00139 -0.00546 -1.40261 D90 0.69700 -0.00046 -0.00499 -0.00311 -0.00810 0.68890 D91 2.83046 -0.00050 -0.00344 0.00029 -0.00281 2.82766 D92 -1.76528 0.00113 0.05731 0.08725 0.14496 -1.62031 D93 0.23731 -0.00057 0.05145 0.07999 0.13151 0.36883 D94 2.33308 0.00138 0.05492 0.08376 0.13858 2.47166 D95 2.44684 -0.00281 0.05542 0.08314 0.13875 2.58559 D96 -1.83376 -0.00451 0.04956 0.07588 0.12530 -1.70846 D97 0.26201 -0.00256 0.05303 0.07965 0.13237 0.39438 D98 0.29169 0.00049 0.05910 0.08672 0.14570 0.43740 D99 2.29428 -0.00122 0.05324 0.07946 0.13225 2.42654 D100 -1.89314 0.00074 0.05671 0.08323 0.13932 -1.75381 D101 1.51987 -0.00093 -0.03382 -0.05906 -0.09279 1.42708 D102 -0.60173 0.00015 -0.03175 -0.05387 -0.08564 -0.68737 D103 -2.72810 0.00010 -0.03167 -0.05838 -0.09042 -2.81852 D104 -0.53819 -0.00048 -0.02824 -0.05395 -0.08184 -0.62003 D105 -2.65979 0.00060 -0.02618 -0.04876 -0.07470 -2.73449 D106 1.49703 0.00055 -0.02610 -0.05327 -0.07948 1.41755 D107 -2.63161 -0.00133 -0.03187 -0.05601 -0.08733 -2.71895 D108 1.52997 -0.00024 -0.02980 -0.05082 -0.08019 1.44978 D109 -0.59640 -0.00030 -0.02972 -0.05533 -0.08497 -0.68137 D110 -0.00712 0.00034 -0.00416 0.01682 0.01261 0.00549 D111 3.13276 0.00022 -0.00446 0.00357 -0.00100 3.13176 D112 3.14025 -0.00014 -0.01565 0.01103 -0.00456 3.13569 D113 -0.00306 -0.00027 -0.01595 -0.00222 -0.01818 -0.02123 D114 0.00145 0.00016 0.00689 0.00526 0.01218 0.01363 D115 -3.13799 0.00031 0.00726 0.02189 0.02918 -3.10881 D116 -3.13988 -0.00004 0.01022 -0.01467 -0.00440 3.13891 D117 0.00386 0.00010 0.01059 0.00196 0.01260 0.01646 Item Value Threshold Converged? Maximum Force 0.009787 0.002500 NO RMS Force 0.002179 0.001667 NO Maximum Displacement 0.549667 0.010000 NO RMS Displacement 0.118018 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.030384 0.000000 3 P 2.993922 4.920960 0.000000 4 O 1.619422 1.631546 3.412153 0.000000 5 O 1.618582 4.141675 1.642669 2.513100 0.000000 6 O 3.548194 1.601102 5.205701 2.518376 4.694182 7 O 1.604784 3.471504 3.375518 2.487073 2.586858 8 O 3.332707 1.626700 5.917889 2.563079 4.775311 9 O 4.111268 6.168379 1.610708 4.613242 2.503623 10 O 3.441996 4.292335 1.603297 3.061972 2.497285 11 O 8.097862 6.260670 9.139974 7.275275 9.104002 12 O 5.227728 4.261582 6.498419 4.801273 6.284748 13 O 1.471344 3.678809 4.177645 2.611863 2.570688 14 O 4.153939 1.469131 5.504981 2.570351 4.933594 15 O 3.591815 5.540408 1.472597 4.173363 2.623254 16 O 7.165662 8.321270 9.087164 8.115853 8.251701 17 N 3.811359 4.299294 6.646582 4.349207 5.359331 18 N 6.242628 6.041287 7.699785 6.344830 7.356975 19 N 4.481303 4.505936 6.706747 4.747882 5.887405 20 N 5.264516 6.213384 7.628478 6.096038 6.573930 21 N 7.381790 7.839578 8.841378 7.892897 8.423059 22 C 4.882928 2.655419 6.639890 3.905286 6.125815 23 C 6.404957 5.584321 7.717546 6.142759 7.497010 24 C 5.671658 3.893377 6.986116 4.849096 6.756262 25 C 7.098370 5.218744 8.526182 6.314893 8.262709 26 C 7.183742 5.822277 8.795421 6.724312 8.429957 27 C 4.381359 4.954276 6.893851 4.982693 5.825740 28 C 5.499317 5.634285 7.339956 5.822339 6.739516 29 C 6.230276 7.163710 8.256601 7.049272 7.414402 30 C 6.300279 6.850783 8.086755 6.879008 7.461967 31 C 7.314201 7.398612 8.603773 7.586470 8.333284 32 H 2.169586 4.404657 3.677552 3.379049 2.901178 33 H 3.483867 2.194851 6.105676 2.825208 4.827567 34 H 4.310702 4.907307 2.164461 3.852929 3.381264 35 H 4.412866 6.801139 2.172006 5.196136 2.824202 36 H 8.278579 6.213503 9.180828 7.296126 9.212752 37 H 3.222177 3.316947 6.114618 3.483579 4.832615 38 H 4.014774 4.934285 6.871800 4.784880 5.462345 39 H 3.915408 3.590459 6.068087 3.924362 5.316474 40 H 5.505262 2.807946 7.170950 4.293571 6.680988 41 H 4.981588 3.022446 7.125444 4.236241 6.400068 42 H 7.101873 6.339134 8.048809 6.822727 8.036508 43 H 5.899798 4.058002 6.771527 4.930272 6.772362 44 H 7.468322 5.269885 9.096941 6.568430 8.713339 45 H 8.243794 6.901105 9.789476 7.811114 9.472057 46 H 6.924732 5.599854 8.867353 6.543598 8.301635 47 H 8.145813 8.105244 9.194617 8.329785 9.078508 6 7 8 9 10 6 O 0.000000 7 O 3.220576 0.000000 8 O 2.479336 3.800061 0.000000 9 O 6.680980 4.781971 7.088776 0.000000 10 O 4.710061 3.981927 5.591600 2.499194 0.000000 11 O 4.813199 7.132605 6.756642 10.719801 8.608015 12 O 2.679221 4.065141 4.698250 8.105351 6.345827 13 O 4.425632 2.634165 3.337911 4.962815 4.706720 14 O 2.635810 4.788208 2.656088 6.578116 4.490777 15 O 5.403237 3.284940 6.505884 2.632248 2.649760 16 O 7.555161 6.038002 7.611823 10.265855 9.974917 17 N 4.193737 3.489455 3.192876 7.837101 7.057330 18 N 4.621072 4.815068 6.017001 9.257222 7.961909 19 N 3.559279 3.383393 4.017823 8.161990 7.030673 20 N 5.660990 4.366530 5.366417 8.846408 8.334616 21 N 6.588194 5.904865 7.576605 10.273928 9.437884 22 C 1.457174 4.415005 3.015413 8.132292 6.108259 23 C 4.029889 5.108643 5.790422 9.322050 7.689760 24 C 2.378175 4.836066 4.438698 8.559393 6.514308 25 C 3.806540 6.208140 5.496545 10.106718 8.065115 26 C 4.367784 6.088899 5.821185 10.393729 8.606100 27 C 4.406507 3.539615 4.131509 8.195910 7.405928 28 C 4.454070 4.153988 5.328690 8.830774 7.744739 29 C 6.355159 5.067758 6.494270 9.526051 9.018992 30 C 5.765457 4.935203 6.425272 9.492829 8.697302 31 C 5.994004 5.805854 7.336294 10.116390 9.015798 32 H 4.117887 0.975853 4.549092 4.946652 4.594016 33 H 3.369697 4.288229 0.975309 7.100153 5.792897 34 H 5.134071 4.625771 6.318305 2.913619 0.973685 35 H 7.259897 4.988204 7.580658 0.974170 3.383234 36 H 4.878400 7.446362 6.855988 10.722425 8.488411 37 H 3.379549 3.122132 2.201012 7.329394 6.342007 38 H 5.042004 3.918603 3.755693 7.908274 7.414604 39 H 2.553565 2.888387 3.339093 7.566694 6.221199 40 H 2.098545 5.274136 3.249722 8.591334 6.425566 41 H 2.084522 4.499448 2.769615 8.597356 6.767230 42 H 4.745625 5.744449 6.726268 9.649086 8.000105 43 H 2.638338 5.137588 4.948425 8.318266 6.127639 44 H 4.076880 6.759865 5.388530 10.640886 8.541194 45 H 5.444482 7.095102 6.875487 11.394305 9.614094 46 H 4.307275 5.927319 5.302849 10.433587 8.742757 47 H 6.618985 6.612317 8.173267 10.717211 9.545471 11 12 13 14 15 11 O 0.000000 12 O 3.156802 0.000000 13 O 8.992060 6.132814 0.000000 14 O 6.675986 5.246184 4.783507 0.000000 15 O 8.755079 6.062292 4.840690 6.304957 0.000000 16 O 8.821923 6.430532 6.987623 9.774530 8.459644 17 N 7.463316 4.829767 3.331632 5.678102 6.746587 18 N 4.348729 2.319188 6.869181 7.245040 7.003274 19 N 5.573355 2.880040 4.740164 5.892566 6.399905 20 N 7.834195 5.196488 4.974653 7.657939 7.303331 21 N 6.401977 4.531682 7.765765 9.168192 7.985006 22 C 3.757808 2.391171 5.573473 3.363473 6.734741 23 C 2.931452 1.430342 7.187142 6.585221 7.124183 24 C 2.462320 1.431055 6.553119 4.558359 6.784188 25 C 1.419592 2.392675 7.851543 5.784205 8.258529 26 C 2.370681 2.340835 7.811634 6.674794 8.374598 27 C 6.930939 4.239746 4.222673 6.387992 6.698507 28 C 5.343532 2.868271 5.891613 6.975500 6.770746 29 C 7.748682 5.278808 6.150995 8.607375 7.691709 30 C 6.475121 4.172378 6.534580 8.238589 7.403777 31 C 5.214703 3.624550 7.895043 8.623997 7.739640 32 H 7.719396 4.578000 2.856710 5.741529 3.366971 33 H 7.702525 5.660801 3.172692 2.905154 6.861642 34 H 8.587504 6.535551 5.633151 4.987892 2.819572 35 H 11.269944 8.524106 5.109390 7.341074 2.818363 36 H 0.970144 3.676923 9.222904 6.416543 8.891821 37 H 7.088516 4.501537 2.879577 4.676824 6.358782 38 H 8.471455 5.795171 3.194996 6.270311 7.041019 39 H 5.101494 2.268939 4.385844 4.953620 5.859359 40 H 3.956492 3.355132 6.154304 3.024975 7.413646 41 H 4.186746 2.694791 5.413865 3.921008 7.214435 42 H 2.787937 2.086451 8.006850 7.244823 7.320597 43 H 2.519200 2.068269 6.946554 4.469322 6.574479 44 H 2.087604 3.278877 8.095325 5.683413 8.976645 45 H 2.498161 3.300322 8.858972 7.707143 9.290107 46 H 3.313467 2.745034 7.359034 6.540114 8.547363 47 H 5.092306 4.057547 8.829471 9.246442 8.246550 16 17 18 19 20 16 O 0.000000 17 N 4.612637 0.000000 18 N 4.604969 4.792359 0.000000 19 N 4.082533 2.322504 2.478597 0.000000 20 N 2.300540 2.312144 4.089373 2.388444 0.000000 21 N 3.077816 5.459319 2.254253 3.575188 3.776492 22 C 7.642125 4.531149 4.305806 3.575494 5.843589 23 C 5.996859 5.355849 1.445626 3.115800 5.192041 24 C 7.595208 5.368609 3.535990 3.769781 6.157576 25 C 7.895216 6.150782 3.694984 4.408898 6.686414 26 C 6.621775 5.637583 2.534189 3.640519 5.694472 27 C 3.483105 1.366141 3.665471 1.393633 1.298670 28 C 3.593105 3.558134 1.375392 1.374062 2.727376 29 C 1.219229 3.635995 3.610759 2.864272 1.418746 30 C 2.386930 4.097052 2.218291 2.424846 2.426222 31 C 4.282895 5.740181 1.398630 3.545167 4.501719 32 H 5.446840 3.557640 4.882805 3.504699 3.989140 33 H 8.112215 3.539025 6.912386 4.786672 5.823576 34 H 10.514915 7.809225 8.214344 7.553082 8.976992 35 H 10.072740 7.965353 9.459389 8.351341 8.792865 36 H 9.649681 7.951369 5.183911 6.206423 8.531637 37 H 5.503969 1.008181 4.950647 2.525822 3.220572 38 H 4.678364 1.008822 5.644669 3.222087 2.484613 39 H 5.041547 2.565571 2.749533 1.011866 3.268781 40 H 8.665955 5.321616 5.319226 4.607942 6.811076 41 H 6.964346 3.790174 4.069030 2.976183 5.109350 42 H 6.627959 6.376987 2.057996 4.110605 6.076468 43 H 8.468593 6.214901 4.295922 4.682237 7.059863 44 H 8.417942 6.312077 4.536212 4.866076 7.069079 45 H 6.990943 6.543115 3.034744 4.512990 6.358420 46 H 6.091300 4.881595 2.677300 3.102476 5.008202 47 H 5.206548 6.781011 2.161606 4.536251 5.581123 21 22 23 24 25 21 N 0.000000 22 C 6.404755 0.000000 23 C 3.635596 3.459647 0.000000 24 C 5.780016 1.525175 2.349662 0.000000 25 C 5.826347 2.590012 2.374231 1.556489 0.000000 26 C 4.460762 3.317353 1.536535 2.397632 1.527929 27 C 4.100837 4.602710 4.484876 5.060074 5.712156 28 C 2.257431 4.326360 2.526464 4.030499 4.407092 29 C 2.603314 6.423520 4.941290 6.409483 6.767389 30 C 1.387614 5.689216 3.618789 5.378433 5.631685 31 C 1.302813 5.695443 2.548822 4.835727 4.796981 32 H 5.598850 5.209473 5.428194 5.526955 6.809713 33 H 8.357853 3.956089 6.749625 5.400293 6.441753 34 H 9.740448 6.454385 7.851269 6.677947 8.200333 35 H 10.272564 8.704254 9.663748 9.103985 10.631846 36 H 7.299180 3.856953 3.742524 2.709593 1.961871 37 H 5.982771 3.832977 5.258461 4.849227 5.770473 38 H 6.043520 5.479963 6.309496 6.359874 7.158733 39 H 4.298433 2.703027 2.947212 3.016875 3.926464 40 H 7.439800 1.095239 4.352271 2.180144 2.927784 41 H 5.986077 1.094669 3.474527 2.179896 2.824731 42 H 3.941038 4.237035 1.096752 2.888941 2.786980 43 H 6.539336 2.150896 3.047823 1.097146 2.187581 44 H 6.582278 2.666943 3.343652 2.218331 1.100112 45 H 4.611870 4.353768 2.210477 3.356243 2.179871 46 H 4.376270 3.236798 2.168459 2.816035 2.176167 47 H 2.130078 6.246631 2.843451 5.176645 4.970024 26 27 28 29 30 26 C 0.000000 27 C 4.926404 0.000000 28 C 3.306877 2.335506 0.000000 29 C 5.564906 2.384975 2.458384 0.000000 30 C 4.366745 2.732391 1.375107 1.472423 0.000000 31 C 3.492639 4.463281 2.193394 3.589723 2.139731 32 H 6.498627 3.433457 4.109945 4.602246 4.631113 33 H 6.767073 4.673901 6.134799 7.056220 7.145813 34 H 8.809959 8.052404 8.148998 9.557056 9.116843 35 H 10.795580 8.273876 8.966348 9.431424 9.497700 36 H 3.227485 7.546850 6.115446 8.544050 7.308596 37 H 5.506581 2.080549 3.884400 4.455354 4.682793 38 H 6.620048 2.022179 4.345922 3.899475 4.657438 39 H 3.500602 2.109294 2.057083 3.828848 3.291781 40 H 3.970529 5.551997 5.384978 7.449682 6.740628 41 H 3.135712 3.883240 3.853442 5.758134 5.151758 42 H 2.182935 5.459065 3.356083 5.664530 4.251655 43 H 3.267661 5.956972 4.902774 7.294925 6.228854 44 H 2.196981 6.047578 5.057297 7.283930 6.273983 45 H 1.091548 5.740393 3.957549 6.044222 4.787602 46 H 1.095030 4.236677 2.992015 5.020688 4.021903 47 H 3.738328 5.527035 3.222888 4.620125 3.197526 31 32 33 34 35 31 C 0.000000 32 H 5.684043 0.000000 33 H 8.201948 4.977194 0.000000 34 H 9.225974 5.218785 6.592555 0.000000 35 H 10.222350 4.962807 7.576485 3.788534 0.000000 36 H 6.114056 8.116223 7.768470 8.414215 11.340218 37 H 6.065480 3.455455 2.608888 7.100754 7.566824 38 H 6.479675 3.829501 3.865683 8.226939 7.946878 39 H 4.018905 3.277833 4.194587 6.723235 7.856635 40 H 6.691888 6.127763 4.069225 6.738512 9.242243 41 H 5.432455 5.183715 3.697730 7.215058 9.090840 42 H 2.682012 6.034468 7.691586 8.034494 9.993720 43 H 5.516328 5.887552 5.867794 6.150441 8.932555 44 H 5.650536 7.411699 6.273459 8.730120 11.202184 45 H 3.605463 7.445678 7.810357 9.771936 11.779377 46 H 3.681922 6.306225 6.200652 9.061124 10.803675 47 H 1.082500 6.524692 9.072012 9.656377 10.844314 36 37 38 39 40 36 H 0.000000 37 H 7.471217 0.000000 38 H 8.956594 1.717249 0.000000 39 H 5.618261 2.355741 3.527331 0.000000 40 H 3.817066 4.543869 6.224075 3.757056 0.000000 41 H 4.456148 3.198443 4.752189 2.290499 1.786908 42 H 3.598647 6.273265 7.312110 3.929134 5.039120 43 H 2.444441 5.615867 7.178371 3.857780 2.478711 44 H 2.322532 5.882366 7.300500 4.387720 2.664759 45 H 3.427974 6.495293 7.499581 4.506608 4.905846 46 H 4.073440 4.822926 5.840631 3.110213 3.913777 47 H 5.999557 7.050488 7.543942 4.897591 7.182070 41 42 43 44 45 41 H 0.000000 42 H 4.429963 0.000000 43 H 3.074214 3.259229 0.000000 44 H 2.752954 3.853854 2.823987 0.000000 45 H 4.162864 2.458730 4.086464 2.707632 0.000000 46 H 2.700127 3.066735 3.850131 2.437911 1.782630 47 H 6.100748 2.556915 5.725683 5.884083 3.604671 46 47 46 H 0.000000 47 H 4.170047 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.524975 -0.889049 0.683978 2 15 0 1.565884 1.865555 1.505880 3 15 0 4.304701 -0.656041 -1.712237 4 8 0 2.530568 0.721143 0.856538 5 8 0 3.855296 -1.131640 -0.205518 6 8 0 0.333460 1.894299 0.484198 7 8 0 1.270461 -1.086240 -0.297164 8 8 0 0.876942 1.115992 2.774607 9 8 0 5.825515 -1.185309 -1.749371 10 8 0 4.502667 0.917582 -1.477538 11 8 0 -3.495698 4.098978 -1.424682 12 8 0 -1.806906 1.456033 -1.066602 13 8 0 2.539498 -1.655432 1.939884 14 8 0 2.292628 3.118069 1.753664 15 8 0 3.409138 -1.107686 -2.790441 16 8 0 -3.639224 -4.531487 0.397621 17 7 0 -0.744325 -1.621015 2.501219 18 7 0 -3.371003 -0.244976 -1.263589 19 7 0 -1.955847 -0.823472 0.687339 20 7 0 -2.203389 -3.073624 1.449048 21 7 0 -4.391480 -2.239393 -1.513757 22 6 0 -0.898919 2.589119 0.833234 23 6 0 -3.181455 1.185252 -1.354994 24 6 0 -1.667210 2.751241 -0.474284 25 6 0 -3.108580 3.314318 -0.306787 26 6 0 -3.953452 2.041644 -0.339340 27 6 0 -1.655389 -1.898486 1.521774 28 6 0 -2.883524 -1.086998 -0.291444 29 6 0 -3.168879 -3.408652 0.464960 30 6 0 -3.510583 -2.301339 -0.443405 31 6 0 -4.287081 -1.025769 -1.975860 32 1 0 1.111910 -2.026068 -0.506626 33 1 0 1.514980 0.918966 3.485463 34 1 0 4.607728 1.400092 -2.316709 35 1 0 5.873373 -2.146464 -1.900692 36 1 0 -2.981751 4.921801 -1.424307 37 1 0 -0.159927 -0.800365 2.463265 38 1 0 -0.376668 -2.417122 2.999981 39 1 0 -1.300422 -0.067425 0.536718 40 1 0 -0.662994 3.558929 1.284187 41 1 0 -1.454046 1.979404 1.553221 42 1 0 -3.426086 1.481567 -2.382232 43 1 0 -1.092308 3.395071 -1.151558 44 1 0 -3.227873 3.873094 0.633312 45 1 0 -4.981715 2.250378 -0.640307 46 1 0 -3.957036 1.546785 0.637487 47 1 0 -4.822600 -0.614653 -2.822033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1587057 0.0874760 0.0734559 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4233.8559504799 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.64876186 A.U. after 13 cycles Convg = 0.3298D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012200525 RMS 0.002189038 Step number 14 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.40D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00316 0.00673 0.00733 0.01345 0.01728 Eigenvalues --- 0.01806 0.02071 0.02294 0.02358 0.02436 Eigenvalues --- 0.02471 0.02663 0.02755 0.02832 0.03020 Eigenvalues --- 0.03130 0.03337 0.03498 0.03524 0.03578 Eigenvalues --- 0.03862 0.04393 0.04629 0.04842 0.05217 Eigenvalues --- 0.05321 0.05327 0.05406 0.05461 0.05478 Eigenvalues --- 0.05497 0.05554 0.05790 0.05998 0.06080 Eigenvalues --- 0.06458 0.06796 0.07208 0.07679 0.08222 Eigenvalues --- 0.08937 0.11031 0.11579 0.11928 0.12107 Eigenvalues --- 0.13710 0.13905 0.14153 0.14535 0.14580 Eigenvalues --- 0.14661 0.15229 0.15604 0.15837 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16024 0.16120 Eigenvalues --- 0.16897 0.17273 0.17620 0.18166 0.20003 Eigenvalues --- 0.20092 0.20658 0.21419 0.21542 0.21671 Eigenvalues --- 0.21849 0.22751 0.23545 0.23712 0.23956 Eigenvalues --- 0.24876 0.24934 0.24978 0.25010 0.25032 Eigenvalues --- 0.25224 0.25697 0.27447 0.27528 0.28317 Eigenvalues --- 0.33580 0.33892 0.34055 0.34265 0.34273 Eigenvalues --- 0.34353 0.34379 0.34473 0.36281 0.37710 Eigenvalues --- 0.38664 0.39913 0.41251 0.41568 0.44062 Eigenvalues --- 0.45092 0.49277 0.51071 0.51510 0.53175 Eigenvalues --- 0.54494 0.55746 0.56406 0.59454 0.59916 Eigenvalues --- 0.60800 0.61010 0.61729 0.64504 0.67430 Eigenvalues --- 0.73033 0.76793 0.76821 0.77070 0.79080 Eigenvalues --- 0.86992 0.91582 0.93187 0.93534 0.95451 Eigenvalues --- 0.95774 0.98028 0.98380 0.99963 1.00034 Eigenvalues --- 1.00202 1.02802 1.11904 34.76979 58.19187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.419 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08714370 RMS(Int)= 0.00177481 Iteration 2 RMS(Cart)= 0.00340269 RMS(Int)= 0.00027333 Iteration 3 RMS(Cart)= 0.00001589 RMS(Int)= 0.00027329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06026 -0.00472 0.00000 -0.00497 -0.00497 3.05529 R2 3.05868 -0.00426 0.00000 -0.00968 -0.00968 3.04900 R3 3.03260 -0.00099 0.00000 -0.00042 -0.00042 3.03219 R4 2.78044 -0.00082 0.00000 -0.00103 -0.00103 2.77941 R5 3.08317 -0.00762 0.00000 -0.00912 -0.00912 3.07405 R6 3.02564 -0.00181 0.00000 -0.00403 -0.00403 3.02162 R7 3.07402 -0.00208 0.00000 -0.00001 -0.00001 3.07401 R8 2.77626 -0.00075 0.00000 -0.00109 -0.00109 2.77516 R9 3.10420 -0.00183 0.00000 0.00068 0.00068 3.10488 R10 3.04380 -0.00389 0.00000 -0.00569 -0.00569 3.03810 R11 3.02979 -0.00340 0.00000 -0.00505 -0.00505 3.02474 R12 2.78280 -0.00008 0.00000 -0.00109 -0.00109 2.78172 R13 2.75366 -0.00290 0.00000 0.00208 0.00208 2.75574 R14 1.84410 -0.00139 0.00000 -0.00366 -0.00366 1.84044 R15 1.84307 -0.00100 0.00000 -0.00240 -0.00240 1.84067 R16 1.84091 -0.00132 0.00000 -0.00340 -0.00340 1.83751 R17 1.84000 -0.00133 0.00000 -0.00349 -0.00349 1.83650 R18 2.68264 0.00003 0.00000 0.00174 0.00174 2.68438 R19 1.83331 -0.00003 0.00000 0.00022 0.00022 1.83353 R20 2.70295 0.00323 0.00000 0.00000 0.00003 2.70298 R21 2.70430 0.00411 0.00000 0.00456 0.00444 2.70874 R22 2.30401 0.00005 0.00000 0.00066 0.00066 2.30467 R23 2.58163 0.00052 0.00000 0.00260 0.00260 2.58423 R24 1.90519 0.00148 0.00000 0.00193 0.00193 1.90711 R25 1.90640 0.00049 0.00000 0.00016 0.00016 1.90656 R26 2.73184 0.00214 0.00000 0.00213 0.00213 2.73397 R27 2.59911 0.00222 0.00000 -0.00038 -0.00034 2.59877 R28 2.64303 -0.00063 0.00000 -0.00518 -0.00520 2.63782 R29 2.63358 0.00421 0.00000 0.00582 0.00598 2.63956 R30 2.59660 0.00228 0.00000 0.00546 0.00563 2.60223 R31 1.91215 0.00074 0.00000 0.00096 0.00096 1.91311 R32 2.45413 -0.00122 0.00000 -0.00033 -0.00032 2.45381 R33 2.68104 -0.00352 0.00000 -0.00455 -0.00470 2.67634 R34 2.62221 -0.00235 0.00000 -0.00381 -0.00383 2.61838 R35 2.46196 -0.00138 0.00000 0.00191 0.00186 2.46382 R36 2.88216 -0.00012 0.00000 0.00224 0.00224 2.88440 R37 2.06970 0.00001 0.00000 -0.00112 -0.00112 2.06858 R38 2.06863 -0.00010 0.00000 -0.00078 -0.00078 2.06784 R39 2.90363 0.00023 0.00000 -0.00049 -0.00036 2.90327 R40 2.07256 -0.00015 0.00000 -0.00183 -0.00183 2.07073 R41 2.94134 -0.00230 0.00000 -0.01292 -0.01302 2.92832 R42 2.07331 0.00002 0.00000 -0.00064 -0.00064 2.07266 R43 2.88737 -0.00085 0.00000 0.00122 0.00128 2.88865 R44 2.07891 -0.00014 0.00000 -0.00054 -0.00054 2.07837 R45 2.06273 0.00021 0.00000 0.00049 0.00049 2.06321 R46 2.06931 -0.00020 0.00000 -0.00033 -0.00033 2.06898 R47 2.59858 0.00176 0.00000 0.00139 0.00144 2.60001 R48 2.78248 -0.00155 0.00000 -0.00598 -0.00614 2.77634 R49 2.04563 -0.00005 0.00000 -0.00180 -0.00180 2.04383 A1 1.77700 0.00040 0.00000 -0.00304 -0.00305 1.77395 A2 1.76198 -0.00222 0.00000 -0.01060 -0.01060 1.75138 A3 2.01188 0.00056 0.00000 0.00965 0.00965 2.02153 A4 1.86304 0.00004 0.00000 0.00120 0.00118 1.86422 A5 1.96374 -0.00074 0.00000 -0.00076 -0.00077 1.96297 A6 2.05508 0.00170 0.00000 0.00198 0.00199 2.05708 A7 1.78621 -0.00199 0.00000 -0.02616 -0.02612 1.76009 A8 1.81071 0.00118 0.00000 0.00913 0.00915 1.81985 A9 1.95265 0.00131 0.00000 0.01469 0.01474 1.96739 A10 1.75174 0.00136 0.00000 0.00501 0.00506 1.75681 A11 2.06359 0.00069 0.00000 0.00884 0.00888 2.07247 A12 2.06100 -0.00250 0.00000 -0.01395 -0.01399 2.04702 A13 1.75618 -0.00011 0.00000 -0.00070 -0.00070 1.75548 A14 1.75552 0.00002 0.00000 0.00119 0.00119 1.75671 A15 2.00028 0.00032 0.00000 0.00257 0.00257 2.00286 A16 1.78166 0.00020 0.00000 0.00337 0.00337 1.78502 A17 2.04491 -0.00028 0.00000 -0.00314 -0.00314 2.04177 A18 2.07521 -0.00013 0.00000 -0.00251 -0.00251 2.07270 A19 2.40060 -0.01106 0.00000 -0.04507 -0.04507 2.35553 A20 2.32614 -0.00048 0.00000 -0.00964 -0.00964 2.31649 A21 2.10215 -0.00334 0.00000 0.00843 0.00843 2.11058 A22 1.95690 0.00277 0.00000 0.02246 0.02246 1.97936 A23 1.96544 -0.00001 0.00000 0.00286 0.00286 1.96830 A24 1.95430 -0.00017 0.00000 -0.00066 -0.00066 1.95364 A25 1.95362 -0.00034 0.00000 -0.00141 -0.00141 1.95221 A26 1.90078 -0.00010 0.00000 -0.00161 -0.00161 1.89917 A27 1.92688 -0.00099 0.00000 0.00282 0.00213 1.92901 A28 2.12340 0.00068 0.00000 -0.00636 -0.00803 2.11537 A29 2.02330 -0.00187 0.00000 -0.02421 -0.02591 1.99739 A30 2.03725 0.00058 0.00000 -0.01561 -0.01762 2.01963 A31 2.21919 0.01220 0.00000 0.01571 0.01569 2.23488 A32 2.22180 -0.01103 0.00000 -0.01400 -0.01411 2.20770 A33 1.82382 -0.00116 0.00000 0.00168 0.00166 1.82548 A34 2.00879 -0.00185 0.00000 -0.00606 -0.00670 2.00209 A35 2.12449 -0.00004 0.00000 -0.02469 -0.02596 2.09853 A36 2.06528 0.00136 0.00000 -0.00414 -0.00590 2.05938 A37 2.14086 0.00040 0.00000 0.00211 0.00217 2.14303 A38 1.83829 -0.00044 0.00000 -0.00193 -0.00203 1.83626 A39 1.84561 0.00747 0.00000 -0.00322 -0.00322 1.84239 A40 1.91629 -0.00263 0.00000 0.00195 0.00196 1.91825 A41 1.89742 -0.00190 0.00000 -0.00674 -0.00674 1.89068 A42 1.94697 -0.00421 0.00000 0.00121 0.00120 1.94818 A43 1.94723 0.00042 0.00000 0.00417 0.00415 1.95138 A44 1.90882 0.00095 0.00000 0.00222 0.00221 1.91103 A45 1.87607 0.00502 0.00000 0.00702 0.00696 1.88302 A46 1.81733 -0.00033 0.00000 0.00838 0.00812 1.82545 A47 1.93055 -0.00135 0.00000 -0.00938 -0.00934 1.92122 A48 2.03057 -0.00160 0.00000 0.01060 0.01059 2.04116 A49 1.87263 -0.00204 0.00000 -0.01001 -0.01000 1.86264 A50 1.93527 0.00049 0.00000 -0.00654 -0.00651 1.92876 A51 1.88368 0.00681 0.00000 0.01787 0.01805 1.90173 A52 1.85622 -0.00103 0.00000 -0.00369 -0.00401 1.85221 A53 1.90367 -0.00162 0.00000 -0.01316 -0.01302 1.89066 A54 1.99619 -0.00509 0.00000 -0.01127 -0.01112 1.98507 A55 1.90459 -0.00121 0.00000 -0.01008 -0.01009 1.89450 A56 1.91706 0.00230 0.00000 0.02001 0.02006 1.93712 A57 1.94738 -0.00027 0.00000 -0.00274 -0.00265 1.94473 A58 1.86798 -0.00269 0.00000 -0.00605 -0.00594 1.86204 A59 1.94187 0.00047 0.00000 -0.00214 -0.00220 1.93967 A60 1.78077 0.00240 0.00000 0.00322 0.00286 1.78364 A61 1.95641 -0.00101 0.00000 0.00155 0.00163 1.95803 A62 1.96202 0.00115 0.00000 0.00633 0.00642 1.96844 A63 1.77267 -0.00031 0.00000 -0.00468 -0.00482 1.76785 A64 1.97972 -0.00034 0.00000 -0.00434 -0.00427 1.97545 A65 1.91710 0.00030 0.00000 0.00256 0.00259 1.91969 A66 1.94710 -0.00121 0.00000 0.00845 0.00852 1.95562 A67 1.93823 0.00174 0.00000 -0.00098 -0.00097 1.93726 A68 1.90636 -0.00012 0.00000 -0.00115 -0.00118 1.90517 A69 2.00025 0.00207 0.00000 0.00709 0.00689 2.00714 A70 2.10058 -0.00326 0.00000 -0.00881 -0.00903 2.09155 A71 2.18156 0.00119 0.00000 0.00118 0.00149 2.18305 A72 2.24639 0.00332 0.00000 0.00188 0.00166 2.24804 A73 1.87643 -0.00130 0.00000 -0.00303 -0.00312 1.87331 A74 2.16030 -0.00202 0.00000 0.00112 0.00143 2.16173 A75 2.11567 -0.00005 0.00000 -0.00087 -0.00082 2.11485 A76 2.17606 -0.00005 0.00000 0.00056 0.00060 2.17666 A77 1.99134 0.00011 0.00000 0.00010 -0.00009 1.99125 A78 1.91273 0.00102 0.00000 0.00237 0.00237 1.91510 A79 2.28732 -0.00319 0.00000 -0.00402 -0.00405 2.28327 A80 2.08302 0.00216 0.00000 0.00153 0.00153 2.08454 A81 1.97348 0.00187 0.00000 0.00081 0.00074 1.97422 A82 2.10609 -0.00107 0.00000 0.00118 0.00121 2.10729 A83 2.20359 -0.00080 0.00000 -0.00196 -0.00193 2.20167 D1 3.06441 0.00011 0.00000 0.04760 0.04762 3.11202 D2 1.14638 0.00061 0.00000 0.05029 0.05027 1.19665 D3 -1.08779 -0.00022 0.00000 0.04981 0.04982 -1.03797 D4 -1.08704 -0.00024 0.00000 -0.04552 -0.04552 -1.13256 D5 0.75265 -0.00249 0.00000 -0.05780 -0.05780 0.69485 D6 3.03236 -0.00077 0.00000 -0.05480 -0.05480 2.97756 D7 -3.13270 0.00010 0.00000 0.04608 0.04609 -3.08662 D8 1.30004 0.00048 0.00000 0.05294 0.05294 1.35298 D9 -0.92693 0.00013 0.00000 0.05136 0.05136 -0.87557 D10 -1.24588 -0.00162 0.00000 -0.07752 -0.07751 -1.32339 D11 0.57056 -0.00043 0.00000 -0.07757 -0.07766 0.49289 D12 2.81079 -0.00189 0.00000 -0.07929 -0.07920 2.73158 D13 2.91965 0.00145 0.00000 0.07374 0.07373 2.99339 D14 1.05744 0.00033 0.00000 0.06940 0.06942 1.12687 D15 -1.20981 0.00200 0.00000 0.07756 0.07755 -1.13225 D16 1.19418 0.00158 0.00000 0.04645 0.04642 1.24059 D17 3.03677 0.00019 0.00000 0.02257 0.02258 3.05935 D18 -0.97752 0.00055 0.00000 0.02897 0.02900 -0.94852 D19 3.03619 0.00024 0.00000 0.00814 0.00815 3.04433 D20 1.21098 0.00005 0.00000 0.00451 0.00451 1.21548 D21 -1.03669 0.00000 0.00000 0.00523 0.00523 -1.03146 D22 1.35102 0.00089 0.00000 0.04097 0.04097 1.39199 D23 -3.12800 0.00093 0.00000 0.04285 0.04285 -3.08515 D24 -0.82924 0.00073 0.00000 0.04008 0.04008 -0.78916 D25 -2.94862 0.00048 0.00000 0.02976 0.02976 -2.91886 D26 1.52989 0.00054 0.00000 0.02936 0.02936 1.55925 D27 -0.75044 0.00083 0.00000 0.03250 0.03250 -0.71794 D28 2.86930 -0.00378 0.00000 -0.03710 -0.03711 2.83219 D29 0.76663 -0.00170 0.00000 -0.03771 -0.03771 0.72893 D30 -1.32091 -0.00014 0.00000 -0.03748 -0.03747 -1.35838 D31 -1.21933 0.00096 0.00000 0.01661 0.01647 -1.20286 D32 3.12958 -0.00029 0.00000 0.01739 0.01755 -3.13606 D33 0.97990 -0.00022 0.00000 0.01490 0.01489 0.99479 D34 -2.62501 -0.00146 0.00000 0.02715 0.02715 -2.59785 D35 -0.46096 -0.00092 0.00000 0.04777 0.04789 -0.41307 D36 1.61891 -0.00120 0.00000 0.04017 0.04017 1.65908 D37 2.20655 -0.00164 0.00000 -0.06317 -0.06311 2.14344 D38 0.05703 0.00119 0.00000 -0.05765 -0.05764 -0.00061 D39 -2.00951 -0.00012 0.00000 -0.07236 -0.07230 -2.08181 D40 -0.27866 -0.00013 0.00000 -0.03830 -0.03782 -0.31648 D41 2.90369 -0.00017 0.00000 -0.02427 -0.02378 2.87991 D42 -2.94089 0.00112 0.00000 0.07046 0.06998 -2.87091 D43 0.24146 0.00108 0.00000 0.08449 0.08402 0.32548 D44 0.76439 0.00100 0.00000 0.04255 0.04255 0.80694 D45 -1.26374 -0.00119 0.00000 0.02068 0.02069 -1.24305 D46 2.84121 0.00099 0.00000 0.02992 0.02993 2.87114 D47 -2.61436 0.00090 0.00000 0.06442 0.06441 -2.54996 D48 1.64069 -0.00129 0.00000 0.04256 0.04255 1.68324 D49 -0.53755 0.00088 0.00000 0.05179 0.05179 -0.48575 D50 -0.18915 -0.00151 0.00000 0.01051 0.01063 -0.17852 D51 2.94030 -0.00138 0.00000 0.00764 0.00786 2.94816 D52 -3.13648 0.00017 0.00000 -0.00511 -0.00520 3.14150 D53 -0.00704 0.00030 0.00000 -0.00798 -0.00797 -0.01500 D54 -2.94032 -0.00201 0.00000 0.00047 0.00064 -2.93968 D55 0.20834 -0.00137 0.00000 -0.00417 -0.00404 0.20430 D56 0.00662 -0.00021 0.00000 0.02057 0.02056 0.02718 D57 -3.12790 0.00043 0.00000 0.01593 0.01587 -3.11203 D58 -3.12834 -0.00001 0.00000 0.02455 0.02486 -3.10348 D59 -0.02968 -0.00008 0.00000 0.00951 0.00970 -0.01998 D60 0.45121 0.00096 0.00000 0.11049 0.10998 0.56120 D61 -2.73331 0.00088 0.00000 0.09545 0.09483 -2.63849 D62 -3.12968 0.00016 0.00000 0.00038 0.00036 -3.12932 D63 0.02584 -0.00000 0.00000 0.00370 0.00357 0.02941 D64 -0.41035 -0.00110 0.00000 -0.08792 -0.08807 -0.49842 D65 2.74518 -0.00127 0.00000 -0.08461 -0.08486 2.66031 D66 3.12508 0.00033 0.00000 -0.02503 -0.02519 3.09988 D67 0.02872 0.00028 0.00000 -0.00957 -0.00973 0.01899 D68 3.10557 0.00036 0.00000 -0.01717 -0.01713 3.08843 D69 -0.02033 -0.00037 0.00000 -0.00288 -0.00287 -0.02321 D70 -0.00140 0.00015 0.00000 0.01797 0.01794 0.01655 D71 -3.12527 0.00016 0.00000 0.02639 0.02643 -3.09885 D72 -0.00330 0.00003 0.00000 -0.02384 -0.02381 -0.02710 D73 3.13075 -0.00064 0.00000 -0.01887 -0.01880 3.11195 D74 0.95134 0.00177 0.00000 -0.03693 -0.03678 0.91456 D75 3.01308 0.00206 0.00000 -0.03615 -0.03632 2.97676 D76 -1.11519 0.00050 0.00000 -0.02578 -0.02576 -1.14095 D77 3.03387 0.00086 0.00000 -0.03588 -0.03574 2.99813 D78 -1.18758 0.00115 0.00000 -0.03511 -0.03528 -1.22286 D79 0.96733 -0.00040 0.00000 -0.02473 -0.02472 0.94262 D80 -1.10863 -0.00064 0.00000 -0.02913 -0.02897 -1.13760 D81 0.95310 -0.00035 0.00000 -0.02835 -0.02851 0.92459 D82 3.10802 -0.00190 0.00000 -0.01798 -0.01795 3.09007 D83 0.67404 0.00020 0.00000 -0.02070 -0.02083 0.65321 D84 2.76555 -0.00159 0.00000 -0.01561 -0.01571 2.74985 D85 -1.37888 -0.00176 0.00000 -0.01825 -0.01832 -1.39720 D86 2.73463 0.00535 0.00000 -0.00032 -0.00033 2.73429 D87 -1.45704 0.00355 0.00000 0.00476 0.00479 -1.45226 D88 0.68171 0.00339 0.00000 0.00212 0.00217 0.68388 D89 -1.40261 0.00174 0.00000 -0.01119 -0.01120 -1.41382 D90 0.68890 -0.00005 0.00000 -0.00610 -0.00608 0.68282 D91 2.82766 -0.00022 0.00000 -0.00874 -0.00870 2.81896 D92 -1.62031 0.00132 0.00000 0.04943 0.04948 -1.57083 D93 0.36883 -0.00062 0.00000 0.04305 0.04307 0.41190 D94 2.47166 0.00169 0.00000 0.05321 0.05322 2.52488 D95 2.58559 -0.00347 0.00000 0.03630 0.03629 2.62188 D96 -1.70846 -0.00541 0.00000 0.02992 0.02988 -1.67858 D97 0.39438 -0.00310 0.00000 0.04009 0.04003 0.43440 D98 0.43740 0.00002 0.00000 0.04222 0.04223 0.47963 D99 2.42654 -0.00191 0.00000 0.03584 0.03582 2.46236 D100 -1.75381 0.00039 0.00000 0.04601 0.04596 -1.70785 D101 1.42708 -0.00079 0.00000 -0.01790 -0.01790 1.40918 D102 -0.68737 0.00036 0.00000 -0.01409 -0.01409 -0.70146 D103 -2.81852 0.00013 0.00000 -0.01786 -0.01789 -2.83642 D104 -0.62003 -0.00051 0.00000 -0.01389 -0.01387 -0.63390 D105 -2.73449 0.00064 0.00000 -0.01008 -0.01006 -2.74455 D106 1.41755 0.00040 0.00000 -0.01385 -0.01386 1.40369 D107 -2.71895 -0.00132 0.00000 -0.02075 -0.02072 -2.73967 D108 1.44978 -0.00017 0.00000 -0.01694 -0.01691 1.43287 D109 -0.68137 -0.00040 0.00000 -0.02071 -0.02071 -0.70208 D110 0.00549 -0.00029 0.00000 -0.00574 -0.00576 -0.00027 D111 3.13176 -0.00036 0.00000 -0.01309 -0.01320 3.11856 D112 3.13569 -0.00012 0.00000 -0.00842 -0.00835 3.12733 D113 -0.02123 -0.00019 0.00000 -0.01577 -0.01580 -0.03703 D114 0.01363 -0.00044 0.00000 0.02054 0.02052 0.03415 D115 -3.10881 -0.00042 0.00000 0.02964 0.02969 -3.07912 D116 3.13891 0.00032 0.00000 0.00566 0.00566 -3.13862 D117 0.01646 0.00034 0.00000 0.01475 0.01483 0.03129 Item Value Threshold Converged? Maximum Force 0.012201 0.002500 NO RMS Force 0.002189 0.001667 NO Maximum Displacement 0.424789 0.010000 NO RMS Displacement 0.087368 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.996199 0.000000 3 P 2.983298 4.945644 0.000000 4 O 1.616789 1.626719 3.416415 0.000000 5 O 1.613459 4.125265 1.643030 2.503977 0.000000 6 O 3.510032 1.598972 5.184386 2.486320 4.659507 7 O 1.604564 3.437761 3.340484 2.473966 2.583694 8 O 3.265936 1.626694 5.896635 2.568434 4.724196 9 O 4.102422 6.173669 1.607694 4.603136 2.500874 10 O 3.432905 4.338002 1.600626 3.066737 2.496756 11 O 8.056748 6.261512 9.035350 7.222631 9.035243 12 O 5.210170 4.263951 6.373052 4.759062 6.223484 13 O 1.470800 3.624516 4.167434 2.617071 2.565244 14 O 4.137389 1.468552 5.601839 2.578455 4.953493 15 O 3.579746 5.586460 1.472022 4.193453 2.625246 16 O 7.094707 8.290600 8.825941 8.068679 8.110448 17 N 3.849445 4.345009 6.626362 4.432590 5.376355 18 N 6.178316 5.997767 7.506740 6.271221 7.247589 19 N 4.437018 4.480986 6.574949 4.719872 5.813204 20 N 5.225442 6.204131 7.457400 6.089432 6.486938 21 N 7.314824 7.797467 8.599208 7.823072 8.294979 22 C 4.864443 2.660839 6.609604 3.888096 6.099442 23 C 6.361104 5.560839 7.570827 6.083649 7.415791 24 C 5.643110 3.888348 6.906394 4.802837 6.703800 25 C 7.059188 5.207537 8.431147 6.266181 8.199982 26 C 7.131869 5.790925 8.666854 6.666040 8.350511 27 C 4.354359 4.951069 6.771095 4.988681 5.764723 28 C 5.439671 5.597956 7.154488 5.767345 6.636015 29 C 6.172442 7.138080 8.034522 7.012455 7.297337 30 C 6.238699 6.815906 7.866707 6.824974 7.344668 31 C 7.236402 7.347158 8.361809 7.498550 8.197445 32 H 2.182849 4.354226 3.675491 3.372562 2.937722 33 H 3.439787 2.195824 6.112992 2.855977 4.799284 34 H 4.287824 4.956735 2.159750 3.850339 3.375948 35 H 4.422822 6.812475 2.167518 5.201031 2.840568 36 H 8.237259 6.222133 9.085875 7.243034 9.144806 37 H 3.262363 3.371395 6.129218 3.580194 4.861684 38 H 4.015221 4.969353 6.798969 4.847042 5.434480 39 H 3.819623 3.557203 5.905586 3.858256 5.194816 40 H 5.474833 2.805715 7.152833 4.266641 6.649009 41 H 4.986624 3.040698 7.105202 4.252735 6.395671 42 H 7.077938 6.338582 7.917783 6.779361 7.973874 43 H 5.858551 4.037669 6.693171 4.858342 6.708425 44 H 7.442348 5.268270 9.028286 6.537563 8.668446 45 H 8.189685 6.872160 9.655335 7.753142 9.389946 46 H 6.859892 5.547790 8.732720 6.478909 8.213096 47 H 8.058209 8.046792 8.933926 8.226224 8.928722 6 7 8 9 10 6 O 0.000000 7 O 3.177047 0.000000 8 O 2.482924 3.719756 0.000000 9 O 6.645874 4.759765 7.060983 0.000000 10 O 4.671119 3.920269 5.616227 2.498163 0.000000 11 O 4.813595 7.083796 6.807424 10.599966 8.441767 12 O 2.677222 4.041455 4.750824 7.977497 6.151067 13 O 4.384607 2.635093 3.244542 4.960783 4.717969 14 O 2.640419 4.778400 2.644431 6.647230 4.630928 15 O 5.414159 3.251117 6.478322 2.626634 2.644977 16 O 7.508885 5.911952 7.601759 10.026335 9.726810 17 N 4.224468 3.468080 3.216733 7.834770 7.068389 18 N 4.568979 4.726035 6.001679 9.074628 7.721031 19 N 3.524427 3.292249 4.001897 8.046449 6.888788 20 N 5.635588 4.264133 5.364322 8.700430 8.183897 21 N 6.535128 5.804028 7.560379 10.047403 9.162715 22 C 1.458274 4.382979 3.069435 8.091991 6.052243 23 C 4.000776 5.050897 5.802494 9.176621 7.482767 24 C 2.377093 4.805469 4.484305 8.467394 6.376200 25 C 3.791505 6.156149 5.540662 10.002625 7.919627 26 C 4.327896 6.015698 5.834667 10.265426 8.431180 27 C 4.390413 3.452471 4.128491 8.094509 7.297827 28 C 4.406394 4.052944 5.312792 8.662459 7.534432 29 C 6.314209 4.953704 6.485137 9.327651 8.803201 30 C 5.717730 4.828239 6.411201 9.292988 8.460554 31 C 5.934109 5.703041 7.317117 9.884914 8.725107 32 H 4.053348 0.973916 4.428576 4.970316 4.561001 33 H 3.372891 4.231745 0.974039 7.101598 5.858474 34 H 5.083504 4.536607 6.340258 2.925386 0.971836 35 H 7.238768 4.989843 7.552838 0.972369 3.379117 36 H 4.887547 7.400650 6.919420 10.606342 8.331514 37 H 3.427378 3.116037 2.216091 7.352334 6.389526 38 H 5.054663 3.847844 3.782004 7.857726 7.392895 39 H 2.523931 2.747022 3.321653 7.412937 6.052384 40 H 2.100454 5.236646 3.306200 8.556775 6.391284 41 H 2.080272 4.472243 2.844096 8.577442 6.733006 42 H 4.745330 5.715886 6.753546 9.513943 7.796556 43 H 2.640833 5.116152 4.974533 8.215503 5.972259 44 H 4.068441 6.716347 5.453909 10.563508 8.433486 45 H 5.408992 7.018922 6.886991 11.259994 9.433618 46 H 4.242210 5.832997 5.296476 10.304360 8.575616 47 H 6.554858 6.508069 8.152571 10.460965 9.223917 11 12 13 14 15 11 O 0.000000 12 O 3.119110 0.000000 13 O 8.974345 6.154767 0.000000 14 O 6.669762 5.234988 4.725177 0.000000 15 O 8.685392 5.956155 4.810361 6.431987 0.000000 16 O 8.824952 6.460533 6.990548 9.742355 8.102219 17 N 7.510080 4.934605 3.389207 5.709722 6.671774 18 N 4.331463 2.326012 6.852274 7.198367 6.791444 19 N 5.588610 2.952668 4.734269 5.862046 6.236129 20 N 7.851805 5.256494 4.994151 7.644536 7.054347 21 N 6.380382 4.536744 7.761325 9.123783 7.686836 22 C 3.755812 2.409610 5.563530 3.344531 6.729388 23 C 2.909824 1.430355 7.180090 6.555094 6.984596 24 C 2.455044 1.433404 6.545488 4.536350 6.741802 25 C 1.420514 2.385297 7.836410 5.754979 8.189024 26 C 2.366751 2.348064 7.791175 6.628680 8.252536 27 C 6.955906 4.315848 4.238714 6.378225 6.519203 28 C 5.341895 2.908526 5.882492 6.935941 6.547122 29 C 7.752329 5.318190 6.159807 8.579165 7.387789 30 C 6.468308 4.200734 6.534266 8.201075 7.122096 31 C 5.186621 3.609170 7.874920 8.570195 7.463155 32 H 7.644069 4.534210 2.859541 5.720287 3.345730 33 H 7.747414 5.714034 3.090950 2.882666 6.855399 34 H 8.372243 6.279211 5.630907 5.155656 2.803108 35 H 11.172294 8.425505 5.123362 7.408503 2.798383 36 H 0.970261 3.628597 9.202224 6.419935 8.841119 37 H 7.149031 4.616812 2.908937 4.711798 6.336297 38 H 8.512222 5.873215 3.231796 6.299451 6.895077 39 H 5.161864 2.367096 4.323708 4.923695 5.683005 40 H 3.975567 3.367823 6.124494 2.989794 7.428184 41 H 4.170042 2.732553 5.434254 3.906109 7.196199 42 H 2.761863 2.079129 8.015274 7.242505 7.205788 43 H 2.540230 2.060660 6.918367 4.434418 6.562439 44 H 2.086649 3.287116 8.091488 5.652298 8.929469 45 H 2.505434 3.302119 8.835286 7.665767 9.159874 46 H 3.312516 2.764037 7.326933 6.468749 8.408257 47 H 5.054928 4.019947 8.799830 9.185710 7.960603 16 17 18 19 20 16 O 0.000000 17 N 4.605204 0.000000 18 N 4.599901 4.802813 0.000000 19 N 4.086789 2.331458 2.482104 0.000000 20 N 2.298090 2.307199 4.086284 2.392050 0.000000 21 N 3.070003 5.458256 2.253277 3.578749 3.768650 22 C 7.660771 4.599006 4.287526 3.590435 5.876900 23 C 6.001076 5.391828 1.446752 3.136715 5.206305 24 C 7.619414 5.444133 3.537330 3.807457 6.198927 25 C 7.930217 6.203490 3.696883 4.435560 6.725715 26 C 6.656894 5.658548 2.543258 3.652830 5.720301 27 C 3.481634 1.367518 3.666879 1.396795 1.298499 28 C 3.592133 3.564275 1.375212 1.377039 2.725338 29 C 1.219578 3.631333 3.606527 2.868662 1.416259 30 C 2.384654 4.096414 2.216218 2.429072 2.421335 31 C 4.275601 5.744033 1.395877 3.547219 4.495093 32 H 5.242721 3.447791 4.754296 3.346026 3.793224 33 H 8.126418 3.583775 6.906950 4.786514 5.846064 34 H 10.191708 7.784641 7.903949 7.362551 8.769450 35 H 9.838369 7.966654 9.301616 8.252575 8.653697 36 H 9.650874 8.009312 5.160836 6.223372 8.552774 37 H 5.495487 1.009200 4.968605 2.534638 3.213336 38 H 4.648888 1.008908 5.633304 3.213880 2.462058 39 H 5.018057 2.576542 2.762332 1.012373 3.249677 40 H 8.693981 5.385686 5.309364 4.623382 6.849190 41 H 7.009681 3.869957 4.053412 3.001991 5.165993 42 H 6.606418 6.417114 2.050872 4.131809 6.078465 43 H 8.484154 6.284611 4.310446 4.717009 7.092700 44 H 8.487912 6.382305 4.550540 4.908330 7.137517 45 H 7.015045 6.545096 3.039492 4.512903 6.368191 46 H 6.153241 4.886310 2.692718 3.106941 5.044792 47 H 5.196176 6.785392 2.159058 4.537637 5.573033 21 22 23 24 25 21 N 0.000000 22 C 6.395774 0.000000 23 C 3.631235 3.447143 0.000000 24 C 5.783520 1.526358 2.353341 0.000000 25 C 5.834693 2.575883 2.369929 1.549601 0.000000 26 C 4.478639 3.289142 1.536343 2.395543 1.528605 27 C 4.097800 4.639981 4.506532 5.109389 5.751646 28 C 2.258279 4.325594 2.537087 4.050033 4.424610 29 C 2.596110 6.441683 4.948100 6.436668 6.798493 30 C 1.385589 5.692331 3.622857 5.395414 5.651134 31 C 1.303795 5.674203 2.538419 4.827296 4.797393 32 H 5.448620 5.147327 5.339794 5.474628 6.726501 33 H 8.357506 4.000291 6.765346 5.438809 6.480648 34 H 9.382949 6.375183 7.580393 6.499473 8.010377 35 H 10.066001 8.680747 9.544481 9.036307 10.549679 36 H 7.271619 3.861373 3.716503 2.694222 1.961699 37 H 5.988149 3.910562 5.304865 4.935024 5.829961 38 H 6.018877 5.544930 6.327481 6.422020 7.211528 39 H 4.293768 2.755076 2.997943 3.091612 3.999234 40 H 7.439614 1.094647 4.348782 2.181598 2.929779 41 H 5.988119 1.094255 3.457489 2.183581 2.800875 42 H 3.910942 4.240925 1.095782 2.904616 2.783122 43 H 6.549338 2.144238 3.072457 1.096806 2.195857 44 H 6.611784 2.657211 3.346108 2.213156 1.099825 45 H 4.622126 4.328332 2.207523 3.358424 2.186707 46 H 4.416118 3.190883 2.170050 2.806863 2.175936 47 H 2.129118 6.217414 2.826737 5.156626 4.964263 26 27 28 29 30 26 C 0.000000 27 C 4.946882 0.000000 28 C 3.322254 2.335689 0.000000 29 C 5.592203 2.384026 2.457291 0.000000 30 C 4.387713 2.730666 1.375868 1.469174 0.000000 31 C 3.509923 4.461173 2.192471 3.583241 2.137206 32 H 6.385732 3.256126 3.949848 4.407057 4.458969 33 H 6.781994 4.692289 6.133621 7.069893 7.149902 34 H 8.580890 7.896833 7.875443 9.272274 8.807719 35 H 10.689604 8.182145 8.818037 9.242733 9.314692 36 H 3.224302 7.576823 6.111457 8.547305 7.298949 37 H 5.532332 2.078105 3.894631 4.451012 4.686027 38 H 6.642707 2.007427 4.331071 3.873848 4.634650 39 H 3.558178 2.097647 2.056652 3.809867 3.282244 40 H 3.958823 5.589967 5.390105 7.475101 6.751069 41 H 3.092122 3.939560 3.862291 5.798480 5.169554 42 H 2.177336 5.477048 3.357771 5.651560 4.236734 43 H 3.285382 5.998974 4.925265 7.316384 6.246868 44 H 2.201894 6.109708 5.092499 7.344895 6.316922 45 H 1.091805 5.744876 3.962017 6.057877 4.796846 46 H 1.094855 4.255361 3.014085 5.068040 4.061034 47 H 3.757848 5.524276 3.221223 4.611621 3.193614 31 32 33 34 35 31 C 0.000000 32 H 5.542635 0.000000 33 H 8.194489 4.883333 0.000000 34 H 8.853336 5.153315 6.658834 0.000000 35 H 10.015064 5.013115 7.575015 3.785871 0.000000 36 H 6.077286 8.048095 7.823825 8.214754 11.245392 37 H 6.076345 3.369949 2.635761 7.122365 7.592236 38 H 6.459600 3.664548 3.922619 8.168866 7.893525 39 H 4.020091 3.081882 4.184731 6.516306 7.717767 40 H 6.680443 6.063410 4.109976 6.693806 9.221432 41 H 5.419298 5.113160 3.767099 7.150215 9.086250 42 H 2.645198 5.981640 7.720661 7.761290 9.885621 43 H 5.518465 5.858128 5.882164 5.961361 8.857191 44 H 5.668411 7.333350 6.332187 8.584484 11.144499 45 H 3.622859 7.326777 7.823072 9.534312 11.666253 46 H 3.718640 6.164933 6.199266 8.843934 10.694924 47 H 1.081549 6.390831 9.060676 9.246788 10.614245 36 37 38 39 40 36 H 0.000000 37 H 7.543310 0.000000 38 H 9.008716 1.708800 0.000000 39 H 5.677658 2.372593 3.506370 0.000000 40 H 3.845181 4.612088 6.292941 3.805115 0.000000 41 H 4.449819 3.283500 4.841557 2.365575 1.787483 42 H 3.568558 6.331038 7.328647 3.981967 5.051094 43 H 2.444206 5.695715 7.228032 3.917004 2.462740 44 H 2.325153 5.953528 7.383207 4.477189 2.668321 45 H 3.437663 6.505598 7.505804 4.555356 4.899278 46 H 4.074490 4.823226 5.859328 3.157474 3.884918 47 H 5.949636 7.062709 7.523225 4.900155 7.163597 41 42 43 44 45 41 H 0.000000 42 H 4.421521 0.000000 43 H 3.070781 3.309451 0.000000 44 H 2.737529 3.849829 2.816004 0.000000 45 H 4.115062 2.446517 4.115777 2.712996 0.000000 46 H 2.637203 3.062667 3.851386 2.449055 1.781949 47 H 6.079280 2.505056 5.718146 5.894414 3.633927 46 47 46 H 0.000000 47 H 4.210315 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.530631 -0.796415 0.730451 2 15 0 1.550403 1.930204 1.493281 3 15 0 4.169412 -0.717194 -1.761173 4 8 0 2.518731 0.818580 0.805642 5 8 0 3.824497 -1.069742 -0.193917 6 8 0 0.306463 1.908219 0.488870 7 8 0 1.240870 -1.051602 -0.189343 8 8 0 0.912188 1.165464 2.779355 9 8 0 5.702856 -1.193595 -1.840366 10 8 0 4.311446 0.875145 -1.681896 11 8 0 -3.521477 4.019124 -1.526484 12 8 0 -1.785948 1.459545 -1.119863 13 8 0 2.603831 -1.497406 2.021383 14 8 0 2.236284 3.205055 1.740196 15 8 0 3.238269 -1.297132 -2.742749 16 8 0 -3.457081 -4.589002 0.416656 17 7 0 -0.732366 -1.593945 2.610618 18 7 0 -3.306770 -0.296904 -1.230885 19 7 0 -1.906268 -0.822592 0.749794 20 7 0 -2.103324 -3.083916 1.504439 21 7 0 -4.275047 -2.316417 -1.478393 22 6 0 -0.921709 2.629833 0.801005 23 6 0 -3.159568 1.137020 -1.354521 24 6 0 -1.669338 2.757797 -0.523550 25 6 0 -3.115427 3.294274 -0.374280 26 6 0 -3.937420 2.005648 -0.354130 27 6 0 -1.594528 -1.892460 1.591957 28 6 0 -2.811144 -1.117976 -0.245287 29 6 0 -3.039354 -3.446637 0.505405 30 6 0 -3.404884 -2.349380 -0.400623 31 6 0 -4.180992 -1.107341 -1.957107 32 1 0 1.039282 -1.995455 -0.319794 33 1 0 1.561862 1.015226 3.489359 34 1 0 4.322232 1.281758 -2.564515 35 1 0 5.778873 -2.157321 -1.945033 36 1 0 -3.013061 4.844240 -1.572357 37 1 0 -0.155446 -0.766412 2.581695 38 1 0 -0.321152 -2.398845 3.058875 39 1 0 -1.221368 -0.099121 0.569797 40 1 0 -0.680717 3.610053 1.224493 41 1 0 -1.487867 2.045208 1.532492 42 1 0 -3.436111 1.394824 -2.383015 43 1 0 -1.081523 3.394572 -1.195840 44 1 0 -3.243341 3.895353 0.537837 45 1 0 -4.974700 2.176519 -0.648903 46 1 0 -3.917367 1.543007 0.637973 47 1 0 -4.701121 -0.722009 -2.823556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1555945 0.0899532 0.0753858 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4247.8096718630 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65098189 A.U. after 12 cycles Convg = 0.9897D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009197313 RMS 0.001360363 Step number 15 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00329 0.00596 0.00713 0.01341 0.01604 Eigenvalues --- 0.01746 0.02076 0.02293 0.02349 0.02440 Eigenvalues --- 0.02498 0.02688 0.02805 0.03007 0.03028 Eigenvalues --- 0.03190 0.03353 0.03496 0.03556 0.03707 Eigenvalues --- 0.03842 0.04406 0.04729 0.04852 0.05228 Eigenvalues --- 0.05321 0.05341 0.05405 0.05463 0.05495 Eigenvalues --- 0.05502 0.05558 0.05813 0.05993 0.06080 Eigenvalues --- 0.06421 0.06883 0.07256 0.07612 0.08232 Eigenvalues --- 0.08970 0.11166 0.11590 0.11903 0.12102 Eigenvalues --- 0.13723 0.13828 0.13974 0.14144 0.14539 Eigenvalues --- 0.14654 0.15205 0.15585 0.15813 0.16000 Eigenvalues --- 0.16000 0.16004 0.16016 0.16029 0.16165 Eigenvalues --- 0.16949 0.17274 0.17692 0.18284 0.20020 Eigenvalues --- 0.20232 0.20700 0.21201 0.21520 0.21683 Eigenvalues --- 0.21756 0.23022 0.23592 0.23725 0.23908 Eigenvalues --- 0.24798 0.24964 0.24972 0.25012 0.25034 Eigenvalues --- 0.25322 0.25723 0.27483 0.27531 0.28248 Eigenvalues --- 0.33881 0.34051 0.34227 0.34270 0.34279 Eigenvalues --- 0.34371 0.34472 0.35291 0.36929 0.37782 Eigenvalues --- 0.38758 0.39897 0.41477 0.42391 0.44082 Eigenvalues --- 0.45150 0.49310 0.51069 0.51493 0.52318 Eigenvalues --- 0.54527 0.55896 0.56392 0.59569 0.59884 Eigenvalues --- 0.60715 0.60957 0.61941 0.64075 0.67202 Eigenvalues --- 0.73169 0.75801 0.76799 0.76826 0.77797 Eigenvalues --- 0.82156 0.91596 0.93235 0.93522 0.95355 Eigenvalues --- 0.95750 0.98048 0.98386 0.99925 1.00013 Eigenvalues --- 1.00128 1.03006 1.04772 34.66619 58.15311 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.692 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.52718 -0.52718 Cosine: 0.692 > 0.500 Length: 1.446 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.08685985 RMS(Int)= 0.00315482 Iteration 2 RMS(Cart)= 0.00723079 RMS(Int)= 0.00055468 Iteration 3 RMS(Cart)= 0.00005279 RMS(Int)= 0.00055451 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05529 -0.00079 -0.00262 0.00321 0.00059 3.05587 R2 3.04900 -0.00114 -0.00510 -0.00167 -0.00678 3.04222 R3 3.03219 -0.00106 -0.00022 0.00330 0.00308 3.03527 R4 2.77941 -0.00000 -0.00054 0.00003 -0.00051 2.77890 R5 3.07405 -0.00263 -0.00481 -0.00057 -0.00538 3.06867 R6 3.02162 -0.00083 -0.00212 0.00079 -0.00133 3.02029 R7 3.07401 -0.00224 -0.00001 0.00282 0.00282 3.07683 R8 2.77516 0.00024 -0.00058 0.00025 -0.00033 2.77483 R9 3.10488 -0.00132 0.00036 0.00458 0.00494 3.10981 R10 3.03810 -0.00212 -0.00300 -0.00003 -0.00304 3.03506 R11 3.02474 -0.00156 -0.00266 0.00074 -0.00192 3.02282 R12 2.78172 0.00065 -0.00057 0.00046 -0.00011 2.78161 R13 2.75574 -0.00335 0.00110 -0.00109 0.00000 2.75574 R14 1.84044 0.00019 -0.00193 0.00139 -0.00054 1.83989 R15 1.84067 0.00010 -0.00127 0.00144 0.00017 1.84084 R16 1.83751 0.00033 -0.00179 0.00144 -0.00035 1.83716 R17 1.83650 0.00036 -0.00184 0.00146 -0.00038 1.83613 R18 2.68438 0.00054 0.00092 0.00278 0.00369 2.68808 R19 1.83353 -0.00013 0.00012 -0.00035 -0.00024 1.83329 R20 2.70298 0.00193 0.00001 0.00072 0.00079 2.70377 R21 2.70874 0.00126 0.00234 0.00054 0.00262 2.71137 R22 2.30467 -0.00020 0.00035 -0.00042 -0.00008 2.30459 R23 2.58423 0.00193 0.00137 0.00827 0.00964 2.59388 R24 1.90711 0.00187 0.00102 0.00654 0.00756 1.91467 R25 1.90656 0.00141 0.00009 0.00435 0.00444 1.91100 R26 2.73397 -0.00077 0.00112 -0.00163 -0.00050 2.73346 R27 2.59877 -0.00021 -0.00018 0.00011 -0.00003 2.59875 R28 2.63782 0.00040 -0.00274 -0.00021 -0.00306 2.63477 R29 2.63956 0.00305 0.00315 0.01072 0.01422 2.65378 R30 2.60223 0.00125 0.00297 0.00698 0.01027 2.61250 R31 1.91311 0.00186 0.00050 0.00565 0.00616 1.91926 R32 2.45381 -0.00079 -0.00017 -0.00128 -0.00142 2.45239 R33 2.67634 -0.00097 -0.00248 0.00028 -0.00252 2.67382 R34 2.61838 -0.00027 -0.00202 0.00017 -0.00181 2.61657 R35 2.46382 -0.00082 0.00098 -0.00033 0.00055 2.46436 R36 2.88440 -0.00009 0.00118 -0.00076 0.00042 2.88482 R37 2.06858 0.00021 -0.00059 0.00020 -0.00039 2.06820 R38 2.06784 0.00026 -0.00041 0.00010 -0.00032 2.06753 R39 2.90327 -0.00028 -0.00019 -0.00137 -0.00128 2.90199 R40 2.07073 0.00044 -0.00097 0.00101 0.00004 2.07077 R41 2.92832 -0.00013 -0.00686 -0.00308 -0.01015 2.91817 R42 2.07266 0.00012 -0.00034 -0.00013 -0.00047 2.07219 R43 2.88865 -0.00103 0.00067 -0.00059 0.00020 2.88884 R44 2.07837 0.00008 -0.00029 0.00029 -0.00000 2.07837 R45 2.06321 -0.00011 0.00026 -0.00059 -0.00034 2.06288 R46 2.06898 0.00007 -0.00017 0.00035 0.00018 2.06915 R47 2.60001 0.00027 0.00076 -0.00041 0.00046 2.60047 R48 2.77634 0.00047 -0.00324 0.00090 -0.00269 2.77365 R49 2.04383 0.00064 -0.00095 0.00212 0.00118 2.04501 A1 1.77395 -0.00007 -0.00161 -0.00470 -0.00632 1.76763 A2 1.75138 0.00026 -0.00559 -0.00796 -0.01355 1.73783 A3 2.02153 -0.00045 0.00509 0.00566 0.01076 2.03229 A4 1.86422 -0.00047 0.00062 0.00160 0.00217 1.86639 A5 1.96297 -0.00012 -0.00040 0.00032 -0.00009 1.96288 A6 2.05708 0.00075 0.00105 0.00331 0.00438 2.06146 A7 1.76009 0.00232 -0.01377 -0.01101 -0.02471 1.73538 A8 1.81985 0.00028 0.00482 0.00595 0.01077 1.83062 A9 1.96739 -0.00064 0.00777 0.00764 0.01548 1.98287 A10 1.75681 -0.00038 0.00267 -0.00208 0.00066 1.75747 A11 2.07247 -0.00044 0.00468 0.00602 0.01077 2.08325 A12 2.04702 -0.00066 -0.00737 -0.00752 -0.01496 2.03206 A13 1.75548 -0.00011 -0.00037 -0.00273 -0.00310 1.75238 A14 1.75671 -0.00016 0.00062 -0.00280 -0.00218 1.75453 A15 2.00286 0.00010 0.00136 0.00136 0.00272 2.00557 A16 1.78502 -0.00003 0.00177 0.00061 0.00238 1.78741 A17 2.04177 0.00003 -0.00166 0.00114 -0.00051 2.04126 A18 2.07270 0.00011 -0.00133 0.00135 0.00003 2.07272 A19 2.35553 -0.00649 -0.02376 -0.04987 -0.07363 2.28190 A20 2.31649 0.00097 -0.00508 0.00079 -0.00429 2.31220 A21 2.11058 -0.00562 0.00444 -0.00795 -0.00351 2.10707 A22 1.97936 0.00003 0.01184 0.00567 0.01751 1.99686 A23 1.96830 -0.00036 0.00151 -0.00414 -0.00263 1.96568 A24 1.95364 -0.00015 -0.00035 -0.00412 -0.00447 1.94917 A25 1.95221 -0.00038 -0.00074 -0.00597 -0.00671 1.94550 A26 1.89917 0.00008 -0.00085 0.00092 0.00007 1.89924 A27 1.92901 -0.00144 0.00112 0.00076 -0.00007 1.92894 A28 2.11537 -0.00089 -0.00423 -0.00919 -0.01627 2.09910 A29 1.99739 0.00004 -0.01366 -0.01148 -0.02812 1.96927 A30 2.01963 0.00065 -0.00929 -0.01428 -0.02734 1.99229 A31 2.23488 0.00453 0.00827 0.00762 0.01598 2.25086 A32 2.20770 -0.00411 -0.00744 -0.01017 -0.01750 2.19020 A33 1.82548 -0.00044 0.00087 0.00007 0.00066 1.82614 A34 2.00209 -0.00182 -0.00353 -0.01012 -0.01513 1.98696 A35 2.09853 0.00055 -0.01369 -0.01460 -0.03117 2.06736 A36 2.05938 0.00086 -0.00311 -0.00716 -0.01404 2.04534 A37 2.14303 0.00000 0.00114 0.00041 0.00156 2.14459 A38 1.83626 -0.00036 -0.00107 -0.00140 -0.00286 1.83340 A39 1.84239 0.00920 -0.00170 0.01961 0.01791 1.86030 A40 1.91825 -0.00301 0.00103 -0.00362 -0.00254 1.91571 A41 1.89068 -0.00248 -0.00355 -0.00423 -0.00785 1.88283 A42 1.94818 -0.00403 0.00063 -0.01214 -0.01149 1.93668 A43 1.95138 -0.00075 0.00219 0.00170 0.00387 1.95525 A44 1.91103 0.00121 0.00116 -0.00069 0.00046 1.91149 A45 1.88302 0.00224 0.00367 0.00409 0.00800 1.89102 A46 1.82545 0.00008 0.00428 0.00436 0.00805 1.83350 A47 1.92122 -0.00010 -0.00492 -0.00158 -0.00641 1.91480 A48 2.04116 -0.00232 0.00558 -0.01102 -0.00535 2.03582 A49 1.86264 -0.00014 -0.00527 0.00556 0.00019 1.86282 A50 1.92876 0.00037 -0.00343 -0.00123 -0.00456 1.92420 A51 1.90173 0.00352 0.00952 0.00484 0.01474 1.91646 A52 1.85221 0.00042 -0.00211 0.00048 -0.00252 1.84969 A53 1.89066 -0.00094 -0.00686 -0.00022 -0.00683 1.88383 A54 1.98507 -0.00413 -0.00586 -0.01510 -0.02050 1.96457 A55 1.89450 0.00052 -0.00532 0.00487 -0.00057 1.89392 A56 1.93712 0.00078 0.01058 0.00558 0.01629 1.95341 A57 1.94473 0.00050 -0.00140 0.00651 0.00525 1.94998 A58 1.86204 -0.00091 -0.00313 -0.00069 -0.00354 1.85851 A59 1.93967 -0.00002 -0.00116 0.00127 -0.00008 1.93959 A60 1.78364 0.00021 0.00151 -0.00677 -0.00614 1.77749 A61 1.95803 -0.00035 0.00086 0.00033 0.00150 1.95953 A62 1.96844 0.00058 0.00339 -0.00116 0.00250 1.97094 A63 1.76785 0.00012 -0.00254 0.00250 -0.00053 1.76732 A64 1.97545 -0.00007 -0.00225 -0.00111 -0.00313 1.97232 A65 1.91969 0.00004 0.00137 -0.00034 0.00108 1.92077 A66 1.95562 -0.00119 0.00449 -0.00152 0.00319 1.95880 A67 1.93726 0.00111 -0.00051 0.00048 0.00002 1.93728 A68 1.90517 0.00003 -0.00062 0.00012 -0.00059 1.90458 A69 2.00714 -0.00067 0.00363 0.00028 0.00357 2.01071 A70 2.09155 -0.00052 -0.00476 -0.00466 -0.00978 2.08177 A71 2.18305 0.00121 0.00079 0.00505 0.00647 2.18952 A72 2.24804 0.00014 0.00087 -0.00382 -0.00323 2.24481 A73 1.87331 -0.00009 -0.00165 -0.00060 -0.00262 1.87069 A74 2.16173 -0.00004 0.00076 0.00448 0.00589 2.16762 A75 2.11485 0.00018 -0.00043 0.00100 0.00037 2.11522 A76 2.17666 0.00005 0.00032 0.00247 0.00259 2.17926 A77 1.99125 -0.00020 -0.00005 -0.00181 -0.00275 1.98850 A78 1.91510 0.00028 0.00125 0.00178 0.00289 1.91799 A79 2.28327 -0.00112 -0.00213 -0.00347 -0.00564 2.27763 A80 2.08454 0.00083 0.00080 0.00117 0.00179 2.08634 A81 1.97422 0.00065 0.00039 0.00217 0.00189 1.97611 A82 2.10729 -0.00061 0.00064 -0.00296 -0.00243 2.10487 A83 2.20167 -0.00004 -0.00102 0.00069 -0.00044 2.20123 D1 3.11202 0.00069 0.02510 0.04332 0.06847 -3.10269 D2 1.19665 0.00113 0.02650 0.04515 0.07159 1.26824 D3 -1.03797 0.00026 0.02627 0.04352 0.06980 -0.96817 D4 -1.13256 -0.00154 -0.02400 -0.06026 -0.08426 -1.21682 D5 0.69485 -0.00142 -0.03047 -0.07015 -0.10062 0.59423 D6 2.97756 -0.00089 -0.02889 -0.06424 -0.09313 2.88443 D7 -3.08662 -0.00022 0.02430 0.02414 0.04844 -3.03818 D8 1.35298 -0.00012 0.02791 0.03168 0.05959 1.41257 D9 -0.87557 -0.00013 0.02708 0.02718 0.05425 -0.82132 D10 -1.32339 -0.00096 -0.04086 -0.06556 -0.10640 -1.42979 D11 0.49289 -0.00057 -0.04094 -0.06964 -0.11074 0.38216 D12 2.73158 -0.00162 -0.04176 -0.06979 -0.11141 2.62017 D13 2.99339 0.00111 0.03887 0.06258 0.10146 3.09485 D14 1.12687 0.00033 0.03660 0.05967 0.09626 1.22313 D15 -1.13225 0.00185 0.04089 0.06733 0.10821 -1.02404 D16 1.24059 -0.00055 0.02447 0.04126 0.06567 1.30627 D17 3.05935 0.00187 0.01190 0.03045 0.04234 3.10169 D18 -0.94852 0.00052 0.01529 0.03148 0.04684 -0.90168 D19 3.04433 -0.00009 0.00429 0.00113 0.00543 3.04977 D20 1.21548 0.00001 0.00238 0.00184 0.00422 1.21970 D21 -1.03146 -0.00008 0.00276 0.00139 0.00414 -1.02732 D22 1.39199 0.00084 0.02160 0.04505 0.06665 1.45864 D23 -3.08515 0.00063 0.02259 0.04152 0.06411 -3.02104 D24 -0.78916 0.00077 0.02113 0.04471 0.06584 -0.72332 D25 -2.91886 0.00050 0.01569 0.03239 0.04808 -2.87078 D26 1.55925 0.00067 0.01548 0.03587 0.05134 1.61059 D27 -0.71794 0.00058 0.01713 0.03274 0.04987 -0.66808 D28 2.83219 -0.00219 -0.01956 -0.02617 -0.04571 2.78649 D29 0.72893 -0.00115 -0.01988 -0.02123 -0.04110 0.68782 D30 -1.35838 0.00065 -0.01975 -0.01571 -0.03549 -1.39388 D31 -1.20286 0.00018 0.00868 0.01537 0.02364 -1.17923 D32 -3.13606 0.00019 0.00925 0.02061 0.03028 -3.10579 D33 0.99479 0.00009 0.00785 0.02173 0.02958 1.02436 D34 -2.59785 0.00047 0.01431 0.05424 0.06849 -2.52937 D35 -0.41307 -0.00101 0.02524 0.04594 0.07130 -0.34177 D36 1.65908 -0.00058 0.02118 0.04616 0.06723 1.72631 D37 2.14344 -0.00188 -0.03327 -0.06996 -0.10319 2.04025 D38 -0.00061 0.00083 -0.03039 -0.05488 -0.08537 -0.08598 D39 -2.08181 0.00016 -0.03811 -0.06157 -0.09957 -2.18138 D40 -0.31648 0.00007 -0.01994 -0.02853 -0.04742 -0.36390 D41 2.87991 -0.00037 -0.01254 -0.04147 -0.05291 2.82700 D42 -2.87091 0.00018 0.03689 0.03759 0.07339 -2.79752 D43 0.32548 -0.00025 0.04429 0.02465 0.06789 0.39338 D44 0.80694 -0.00042 0.02243 0.02452 0.04681 0.85375 D45 -1.24305 -0.00073 0.01091 0.02281 0.03389 -1.20917 D46 2.87114 0.00055 0.01578 0.02771 0.04352 2.91466 D47 -2.54996 -0.00064 0.03395 0.00703 0.04080 -2.50916 D48 1.68324 -0.00095 0.02243 0.00532 0.02788 1.71111 D49 -0.48575 0.00032 0.02730 0.01022 0.03752 -0.44824 D50 -0.17852 -0.00033 0.00560 0.01833 0.02388 -0.15464 D51 2.94816 0.00003 0.00414 0.02306 0.02724 2.97540 D52 3.14150 0.00039 -0.00274 0.03412 0.03123 -3.11045 D53 -0.01500 0.00074 -0.00420 0.03884 0.03460 0.01960 D54 -2.93968 -0.00179 0.00034 -0.05461 -0.05432 -2.99400 D55 0.20430 -0.00077 -0.00213 -0.00985 -0.01201 0.19229 D56 0.02718 -0.00132 0.01084 -0.06768 -0.05690 -0.02973 D57 -3.11203 -0.00031 0.00837 -0.02292 -0.01459 -3.12662 D58 -3.10348 -0.00047 0.01311 0.00089 0.01455 -3.08893 D59 -0.01998 -0.00007 0.00511 0.01425 0.01984 -0.00014 D60 0.56120 0.00010 0.05798 0.06511 0.12205 0.68325 D61 -2.63849 0.00050 0.04999 0.07846 0.12735 -2.51114 D62 -3.12932 0.00018 0.00019 -0.00575 -0.00574 -3.13506 D63 0.02941 -0.00023 0.00188 -0.01113 -0.00954 0.01987 D64 -0.49842 -0.00045 -0.04643 -0.07078 -0.11723 -0.61566 D65 2.66031 -0.00085 -0.04474 -0.07616 -0.12104 2.53927 D66 3.09988 0.00103 -0.01328 0.02832 0.01463 3.11451 D67 0.01899 0.00062 -0.00513 0.01419 0.00870 0.02769 D68 3.08843 0.00049 -0.00903 0.01669 0.00769 3.09613 D69 -0.02321 -0.00078 -0.00151 -0.04172 -0.04330 -0.06651 D70 0.01655 -0.00081 0.00946 -0.03889 -0.02942 -0.01287 D71 -3.09885 -0.00039 0.01393 -0.01486 -0.00090 -3.09975 D72 -0.02710 0.00132 -0.01255 0.06609 0.05355 0.02645 D73 3.11195 0.00024 -0.00991 0.01844 0.00846 3.12041 D74 0.91456 0.00123 -0.01939 -0.00737 -0.02631 0.88825 D75 2.97676 0.00158 -0.01915 -0.01289 -0.03242 2.94434 D76 -1.14095 0.00009 -0.01358 -0.01256 -0.02609 -1.16704 D77 2.99813 0.00104 -0.01884 -0.00633 -0.02478 2.97335 D78 -1.22286 0.00139 -0.01860 -0.01185 -0.03088 -1.25374 D79 0.94262 -0.00010 -0.01303 -0.01152 -0.02456 0.91806 D80 -1.13760 -0.00090 -0.01527 -0.01490 -0.02978 -1.16739 D81 0.92459 -0.00055 -0.01503 -0.02042 -0.03589 0.88871 D82 3.09007 -0.00204 -0.00946 -0.02009 -0.02956 3.06051 D83 0.65321 0.00111 -0.01098 -0.01660 -0.02784 0.62537 D84 2.74985 -0.00026 -0.00828 -0.01741 -0.02587 2.72398 D85 -1.39720 -0.00023 -0.00966 -0.01829 -0.02804 -1.42524 D86 2.73429 0.00266 -0.00018 -0.01468 -0.01498 2.71932 D87 -1.45226 0.00129 0.00252 -0.01549 -0.01301 -1.46527 D88 0.68388 0.00131 0.00114 -0.01637 -0.01517 0.66871 D89 -1.41382 0.00100 -0.00591 -0.01659 -0.02255 -1.43636 D90 0.68282 -0.00037 -0.00321 -0.01741 -0.02058 0.66224 D91 2.81896 -0.00035 -0.00459 -0.01828 -0.02274 2.79621 D92 -1.57083 0.00055 0.02609 0.04208 0.06835 -1.50248 D93 0.41190 -0.00019 0.02271 0.04040 0.06320 0.47510 D94 2.52488 0.00045 0.02806 0.03508 0.06318 2.58806 D95 2.62188 -0.00168 0.01913 0.04458 0.06372 2.68559 D96 -1.67858 -0.00242 0.01575 0.04291 0.05856 -1.62002 D97 0.43440 -0.00178 0.02110 0.03759 0.05854 0.49295 D98 0.47963 0.00008 0.02226 0.04502 0.06729 0.54691 D99 2.46236 -0.00065 0.01888 0.04334 0.06213 2.52448 D100 -1.70785 -0.00001 0.02423 0.03802 0.06211 -1.64573 D101 1.40918 -0.00029 -0.00944 -0.00986 -0.01922 1.38996 D102 -0.70146 0.00028 -0.00743 -0.00930 -0.01674 -0.71820 D103 -2.83642 0.00029 -0.00943 -0.00872 -0.01826 -2.85467 D104 -0.63390 -0.00058 -0.00731 -0.01384 -0.02096 -0.65487 D105 -2.74455 -0.00001 -0.00530 -0.01328 -0.01848 -2.76303 D106 1.40369 0.00000 -0.00731 -0.01270 -0.02000 1.38369 D107 -2.73967 -0.00058 -0.01092 -0.00947 -0.02021 -2.75988 D108 1.43287 -0.00001 -0.00892 -0.00892 -0.01772 1.41515 D109 -0.70208 -0.00001 -0.01092 -0.00834 -0.01924 -0.72132 D110 -0.00027 0.00002 -0.00304 -0.00173 -0.00472 -0.00499 D111 3.11856 -0.00039 -0.00696 -0.02269 -0.02978 3.08878 D112 3.12733 0.00035 -0.00440 0.00262 -0.00164 3.12570 D113 -0.03703 -0.00005 -0.00833 -0.01834 -0.02669 -0.06372 D114 0.03415 -0.00128 0.01082 -0.04382 -0.03299 0.00117 D115 -3.07912 -0.00081 0.01565 -0.01784 -0.00216 -3.08128 D116 -3.13862 0.00005 0.00298 0.01695 0.02013 -3.11849 D117 0.03129 0.00052 0.00782 0.04292 0.05096 0.08225 Item Value Threshold Converged? Maximum Force 0.009197 0.002500 NO RMS Force 0.001360 0.001667 YES Maximum Displacement 0.470229 0.010000 NO RMS Displacement 0.088791 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.946140 0.000000 3 P 2.979611 5.007100 0.000000 4 O 1.617099 1.623871 3.446726 0.000000 5 O 1.609874 4.103526 1.645642 2.494987 0.000000 6 O 3.477711 1.598266 5.213939 2.458024 4.639995 7 O 1.606196 3.395311 3.303639 2.461415 2.584195 8 O 3.161433 1.628186 5.872807 2.578077 4.643677 9 O 4.096123 6.191476 1.606087 4.597775 2.498453 10 O 3.427799 4.436411 1.599610 3.097116 2.495754 11 O 8.079634 6.276373 9.074144 7.202899 9.055151 12 O 5.279140 4.293498 6.380501 4.768479 6.266503 13 O 1.470529 3.537172 4.157994 2.625880 2.561908 14 O 4.104389 1.468379 5.758241 2.589029 4.972372 15 O 3.576891 5.690390 1.471963 4.257114 2.629719 16 O 7.004230 8.150089 8.585477 7.970753 7.991636 17 N 3.858844 4.249847 6.595395 4.445601 5.381884 18 N 6.178096 5.923532 7.444852 6.219810 7.240648 19 N 4.426074 4.365863 6.512864 4.672835 5.797491 20 N 5.168975 6.073849 7.302788 6.028174 6.417208 21 N 7.278364 7.695156 8.451653 7.746829 8.243350 22 C 4.853005 2.657579 6.632775 3.867618 6.087882 23 C 6.390915 5.535329 7.562745 6.061014 7.437812 24 C 5.660768 3.891699 6.929180 4.776922 6.711572 25 C 7.063413 5.187241 8.444740 6.229984 8.198357 26 C 7.120900 5.728437 8.645001 6.613799 8.336076 27 C 4.330254 4.832162 6.681550 4.951623 5.734457 28 C 5.422883 5.497134 7.064785 5.709818 6.610998 29 C 6.093314 7.002390 7.827788 6.921779 7.195715 30 C 6.196871 6.701293 7.720002 6.750799 7.288783 31 C 7.237714 7.271080 8.287442 7.447247 8.194132 32 H 2.195555 4.287676 3.660469 3.365697 2.977549 33 H 3.360754 2.195501 6.118582 2.896639 4.742045 34 H 4.263060 5.070386 2.154187 3.876092 3.368043 35 H 4.445425 6.839862 2.162928 5.219330 2.868302 36 H 8.252952 6.253526 9.123943 7.219437 9.153843 37 H 3.264193 3.274580 6.113488 3.592922 4.859652 38 H 3.956213 4.850256 6.680640 4.817083 5.365848 39 H 3.763726 3.453626 5.803746 3.781676 5.125911 40 H 5.432616 2.785229 7.177229 4.219839 6.611494 41 H 5.003826 3.047029 7.132703 4.272922 6.409249 42 H 7.149429 6.361411 7.963416 6.796683 8.044743 43 H 5.869621 4.040850 6.736552 4.813628 6.713766 44 H 7.436947 5.240828 9.042598 6.499022 8.656654 45 H 8.179248 6.809763 9.640105 7.702521 9.380657 46 H 6.812258 5.438326 8.671917 6.398153 8.161577 47 H 8.072517 7.985431 8.882689 8.182097 8.942215 6 7 8 9 10 6 O 0.000000 7 O 3.146510 0.000000 8 O 2.484222 3.601933 0.000000 9 O 6.641976 4.742635 7.015272 0.000000 10 O 4.666393 3.828706 5.664042 2.498513 0.000000 11 O 4.839365 7.130284 6.861029 10.607003 8.357437 12 O 2.701043 4.128709 4.815414 7.972636 6.015972 13 O 4.336466 2.639748 3.093041 4.958136 4.741479 14 O 2.648017 4.764052 2.633498 6.744362 4.867183 15 O 5.514026 3.229249 6.451203 2.624779 2.644061 16 O 7.374878 5.783831 7.416226 9.844319 9.437511 17 N 4.152571 3.456125 3.048380 7.827613 7.030172 18 N 4.488407 4.730588 5.912757 9.033243 7.530045 19 N 3.406194 3.274814 3.857341 8.007330 6.750171 20 N 5.514173 4.170448 5.180417 8.594817 7.994910 21 N 6.430445 5.753044 7.426620 9.943497 8.901134 22 C 1.458276 4.377631 3.124628 8.082729 6.025091 23 C 3.972488 5.095753 5.785052 9.168176 7.338786 24 C 2.393334 4.847058 4.536424 8.457732 6.289197 25 C 3.784663 6.183978 5.572769 9.987465 7.827001 26 C 4.273125 6.022076 5.799452 10.233789 8.299079 27 C 4.280471 3.401807 3.955136 8.040273 7.167854 28 C 4.299961 4.027582 5.185663 8.603293 7.344344 29 C 6.183113 4.837956 6.307565 9.173755 8.540975 30 C 5.601410 4.764858 6.260973 9.191355 8.222195 31 C 5.853460 5.704595 7.213610 9.842720 8.513601 32 H 3.998839 0.973630 4.255179 4.997894 4.489622 33 H 3.374157 4.142894 0.974130 7.083969 5.958952 34 H 5.073616 4.403860 6.388206 2.946641 0.971636 35 H 7.260116 5.012944 7.506673 0.972181 3.374973 36 H 4.928281 7.440175 7.001573 10.602060 8.252414 37 H 3.365554 3.108517 2.041600 7.344342 6.373488 38 H 4.956288 3.753302 3.603088 7.772540 7.294294 39 H 2.418152 2.681390 3.215790 7.320497 5.882232 40 H 2.098487 5.211974 3.366894 8.534971 6.386676 41 H 2.074418 4.477359 2.914283 8.586968 6.722506 42 H 4.767578 5.804053 6.768898 9.558064 7.690099 43 H 2.672381 5.168748 5.021018 8.210318 5.889383 44 H 4.060384 6.735509 5.501117 10.542960 8.362633 45 H 5.358905 7.026538 6.842086 11.237350 9.304551 46 H 4.142077 5.798678 5.216836 10.237683 8.425671 47 H 6.489337 6.528059 8.065135 10.438271 9.018993 11 12 13 14 15 11 O 0.000000 12 O 3.078942 0.000000 13 O 8.996111 6.247851 0.000000 14 O 6.664859 5.243576 4.621215 0.000000 15 O 8.844946 6.053029 4.768735 6.641681 0.000000 16 O 8.826406 6.485770 6.957789 9.593217 7.783476 17 N 7.526554 5.049189 3.417930 5.575256 6.607562 18 N 4.317345 2.332885 6.877609 7.115148 6.779550 19 N 5.576387 3.027276 4.751537 5.725677 6.188439 20 N 7.851085 5.317829 4.984630 7.496057 6.842721 21 N 6.374072 4.534901 7.766959 9.018162 7.535772 22 C 3.759723 2.423503 5.545008 3.305296 6.827564 23 C 2.893552 1.430772 7.225792 6.514488 7.058615 24 C 2.456472 1.434793 6.566441 4.510895 6.871863 25 C 1.422469 2.379742 7.842193 5.694598 8.306649 26 C 2.365259 2.355114 7.787770 6.530444 8.313292 27 C 6.955024 4.397476 4.250247 6.236105 6.401697 28 C 5.332142 2.950550 5.898652 6.822822 6.473692 29 C 7.753678 5.351735 6.134662 8.433523 7.123792 30 C 6.461592 4.224726 6.536282 8.078194 6.958437 31 C 5.165480 3.597794 7.905128 8.489965 7.425936 32 H 7.679583 4.615830 2.863515 5.684408 3.311727 33 H 7.787495 5.782560 2.946109 2.850892 6.843585 34 H 8.252287 6.072427 5.633336 5.445383 2.782908 35 H 11.226599 8.475814 5.143058 7.501961 2.773156 36 H 0.970135 3.571390 9.216524 6.437631 9.008218 37 H 7.174757 4.736745 2.915793 4.572859 6.306226 38 H 8.518630 5.954457 3.206890 6.149518 6.714652 39 H 5.202655 2.471063 4.298133 4.812286 5.611802 40 H 3.993791 3.371599 6.064232 2.917691 7.537958 41 H 4.146028 2.765375 5.451592 3.859938 7.267889 42 H 2.751815 2.074956 8.095135 7.262355 7.348231 43 H 2.576019 2.056712 6.923858 4.418168 6.747696 44 H 2.088295 3.298177 8.084347 5.563206 9.042563 45 H 2.511290 3.302060 8.828104 7.568555 9.229157 46 H 3.314268 2.786619 7.289036 6.313170 8.411624 47 H 5.023666 3.987483 8.838816 9.123299 7.965006 16 17 18 19 20 16 O 0.000000 17 N 4.601289 0.000000 18 N 4.597276 4.815915 0.000000 19 N 4.099179 2.344778 2.485068 0.000000 20 N 2.297104 2.304444 4.083900 2.402143 0.000000 21 N 3.064509 5.460902 2.253546 3.587003 3.762052 22 C 7.588127 4.568426 4.215150 3.505134 5.810667 23 C 6.006641 5.428946 1.446486 3.152568 5.219668 24 C 7.611652 5.476771 3.523896 3.800180 6.200435 25 C 7.947541 6.216019 3.690545 4.421885 6.732558 26 C 6.679300 5.649652 2.538277 3.629036 5.719411 27 C 3.480788 1.372621 3.667700 1.404319 1.297746 28 C 3.593144 3.573332 1.375198 1.382476 2.723781 29 C 1.219537 3.630640 3.603820 2.880821 1.414924 30 C 2.384928 4.098404 2.214265 2.437895 2.416866 31 C 4.271305 5.750175 1.394259 3.550882 4.489078 32 H 5.069740 3.381776 4.750717 3.301394 3.644856 33 H 7.964911 3.440007 6.833848 4.671134 5.689199 34 H 9.803576 7.698055 7.629967 7.160330 8.504320 35 H 9.698375 7.990931 9.318890 8.262995 8.588902 36 H 9.642623 8.029211 5.136572 6.206877 8.548275 37 H 5.485268 1.013198 4.984423 2.541528 3.204873 38 H 4.620631 1.011258 5.622324 3.208864 2.441192 39 H 4.986807 2.594994 2.775232 1.015630 3.227106 40 H 8.620769 5.327340 5.244205 4.530150 6.773130 41 H 6.946218 3.853873 3.962125 2.912157 5.109752 42 H 6.593520 6.463787 2.050798 4.155609 6.087130 43 H 8.481392 6.310178 4.328662 4.716172 7.094758 44 H 8.524133 6.390956 4.548739 4.893932 7.153949 45 H 7.038865 6.518546 3.037207 4.482187 6.357938 46 H 6.185282 4.849468 2.682355 3.059230 5.037331 47 H 5.192223 6.793006 2.156655 4.540523 5.567816 21 22 23 24 25 21 N 0.000000 22 C 6.322149 0.000000 23 C 3.628818 3.408796 0.000000 24 C 5.771179 1.526582 2.354771 0.000000 25 C 5.843704 2.554216 2.368971 1.544227 0.000000 26 C 4.497503 3.225678 1.535665 2.385487 1.528710 27 C 4.094596 4.576833 4.525946 5.116688 5.752310 28 C 2.259987 4.246577 2.546622 4.041182 4.420907 29 C 2.590590 6.369314 4.956399 6.430708 6.813532 30 C 1.384630 5.615079 3.626727 5.385322 5.656349 31 C 1.304084 5.600648 2.525460 4.810656 4.787838 32 H 5.382902 5.113284 5.375727 5.504058 6.738262 33 H 8.244008 4.038384 6.753639 5.479287 6.497887 34 H 9.019008 6.333931 7.365333 6.378872 7.882945 35 H 10.020112 8.702395 9.591788 9.071859 10.580563 36 H 7.253197 3.883818 3.691626 2.686633 1.963382 37 H 5.991569 3.893108 5.348350 4.973938 5.848031 38 H 5.995618 5.506615 6.343085 6.435388 7.219454 39 H 4.283796 2.723158 3.048842 3.128399 4.043514 40 H 7.373540 1.094442 4.317399 2.173424 2.910768 41 H 5.902419 1.094088 3.399959 2.186397 2.763431 42 H 3.887491 4.237464 1.095804 2.933334 2.791211 43 H 6.561841 2.143826 3.107753 1.096558 2.202605 44 H 6.633354 2.642236 3.349640 2.209452 1.099825 45 H 4.647809 4.268034 2.204597 3.353336 2.188916 46 H 4.442642 3.095794 2.170307 2.786209 2.176113 47 H 2.129689 6.147511 2.802975 5.135457 4.946649 26 27 28 29 30 26 C 0.000000 27 C 4.933851 0.000000 28 C 3.314872 2.335170 0.000000 29 C 5.610036 2.383196 2.457539 0.000000 30 C 4.395831 2.727607 1.376109 1.467752 0.000000 31 C 3.504166 4.458317 2.191732 3.578184 2.134320 32 H 6.373064 3.157531 3.904612 4.245225 4.369916 33 H 6.741855 4.549640 6.029634 6.917852 7.023565 34 H 8.396438 7.702884 7.605436 8.918882 8.476837 35 H 10.708183 8.169908 8.813623 9.133975 9.267096 36 H 3.223015 7.574453 6.094217 8.540011 7.283075 37 H 5.529182 2.076706 3.903091 4.444088 4.686470 38 H 6.632529 1.995974 4.316993 3.848129 4.612432 39 H 3.593284 2.088678 2.055697 3.781480 3.266564 40 H 3.903413 5.512071 5.312666 7.401474 6.676350 41 H 2.997454 3.883518 3.772253 5.733943 5.086072 42 H 2.173446 5.500194 3.366158 5.645664 4.228238 43 H 3.301034 6.006033 4.934494 7.315222 6.253324 44 H 2.203741 6.112877 5.093935 7.376158 6.333193 45 H 1.091627 5.719642 3.951157 6.074669 4.804283 46 H 1.094949 4.223531 2.996815 5.091824 4.071175 47 H 3.746051 5.522303 3.220580 4.607075 3.191565 31 32 33 34 35 31 C 0.000000 32 H 5.539915 0.000000 33 H 8.107787 4.739630 0.000000 34 H 8.546355 5.030302 6.763876 0.000000 35 H 10.034983 5.085014 7.550330 3.784637 0.000000 36 H 6.045752 8.078348 7.889745 8.111233 11.284957 37 H 6.086436 3.313579 2.491780 7.070304 7.612393 38 H 6.441983 3.507543 3.766606 8.019967 7.832732 39 H 4.024462 2.990178 4.103147 6.293589 7.669333 40 H 6.614883 6.012826 4.141429 6.697948 9.224781 41 H 5.322028 5.075414 3.824266 7.111458 9.125638 42 H 2.618172 6.064927 7.740881 7.580193 9.986562 43 H 5.539488 5.911303 5.912887 5.860931 8.898660 44 H 5.664046 7.331757 6.356663 8.490299 11.165774 45 H 3.620399 7.314441 7.770944 9.351519 11.694745 46 H 3.713657 6.104624 6.116437 8.644657 10.675575 47 H 1.082171 6.412944 8.987200 8.944639 10.656444 36 37 38 39 40 36 H 0.000000 37 H 7.572033 0.000000 38 H 9.017076 1.699291 0.000000 39 H 5.710351 2.390884 3.483400 0.000000 40 H 3.888873 4.560042 6.232748 3.764139 0.000000 41 H 4.451490 3.292166 4.833456 2.360251 1.787470 42 H 3.551145 6.390155 7.349799 4.041775 5.056333 43 H 2.453411 5.721021 7.227418 3.942373 2.443590 44 H 2.336990 5.965637 7.398553 4.526854 2.647051 45 H 3.447248 6.487866 7.482112 4.585682 4.848125 46 H 4.078574 4.788768 5.833147 3.174433 3.796303 47 H 5.907200 7.075511 7.507257 4.908487 7.103314 41 42 43 44 45 41 H 0.000000 42 H 4.384707 0.000000 43 H 3.071464 3.392782 0.000000 44 H 2.715127 3.855559 2.800865 0.000000 45 H 4.012677 2.433134 4.145388 2.710614 0.000000 46 H 2.507094 3.057880 3.842816 2.456838 1.781506 47 H 5.980617 2.459942 5.742744 5.880258 3.627583 46 47 46 H 0.000000 47 H 4.201969 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.576434 -0.637945 0.758804 2 15 0 1.434022 1.979130 1.483756 3 15 0 4.138146 -0.688866 -1.778231 4 8 0 2.469003 0.975428 0.736527 5 8 0 3.872088 -0.880001 -0.165526 6 8 0 0.201446 1.886104 0.470564 7 8 0 1.291059 -1.003504 -0.132286 8 8 0 0.855982 1.122931 2.742240 9 8 0 5.710765 -1.006489 -1.852396 10 8 0 4.103793 0.906246 -1.893074 11 8 0 -3.702720 3.874402 -1.584579 12 8 0 -1.851332 1.440339 -1.227384 13 8 0 2.704322 -1.267485 2.081596 14 8 0 2.011095 3.292557 1.796858 15 8 0 3.255624 -1.480842 -2.650357 16 8 0 -3.122896 -4.696956 0.440531 17 7 0 -0.651169 -1.526037 2.678321 18 7 0 -3.278680 -0.404712 -1.198772 19 7 0 -1.845895 -0.817407 0.789285 20 7 0 -1.901719 -3.096352 1.546640 21 7 0 -4.113366 -2.484659 -1.434548 22 6 0 -1.043473 2.594351 0.744667 23 6 0 -3.215050 1.030560 -1.366896 24 6 0 -1.774398 2.723160 -0.589353 25 6 0 -3.232656 3.202875 -0.422035 26 6 0 -3.992289 1.878256 -0.349263 27 6 0 -1.479366 -1.872820 1.640092 28 6 0 -2.731777 -1.184282 -0.206636 29 6 0 -2.782265 -3.529166 0.527169 30 6 0 -3.242289 -2.453111 -0.358708 31 6 0 -4.128494 -1.264206 -1.893787 32 1 0 1.095778 -1.955880 -0.185212 33 1 0 1.502124 1.038345 3.466307 34 1 0 4.004525 1.194300 -2.815705 35 1 0 5.882185 -1.962148 -1.902080 36 1 0 -3.217328 4.708730 -1.681811 37 1 0 -0.098307 -0.678382 2.629387 38 1 0 -0.159780 -2.318463 3.069780 39 1 0 -1.145878 -0.120191 0.553972 40 1 0 -0.823365 3.579616 1.167290 41 1 0 -1.612866 2.004642 1.469280 42 1 0 -3.563172 1.244842 -2.383597 43 1 0 -1.196221 3.389885 -1.240222 44 1 0 -3.366853 3.823611 0.475903 45 1 0 -5.047098 1.992400 -0.606166 46 1 0 -3.912069 1.434252 0.648403 47 1 0 -4.688397 -0.911734 -2.750156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1549287 0.0913564 0.0766876 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4262.2734457033 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65196825 A.U. after 13 cycles Convg = 0.6389D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009433336 RMS 0.001992236 Step number 16 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.70D-01 RLast= 6.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00403 0.00589 0.00818 0.01311 0.01431 Eigenvalues --- 0.01771 0.02116 0.02295 0.02345 0.02443 Eigenvalues --- 0.02497 0.02717 0.02813 0.03005 0.03058 Eigenvalues --- 0.03224 0.03420 0.03495 0.03592 0.03882 Eigenvalues --- 0.04197 0.04440 0.04851 0.05063 0.05234 Eigenvalues --- 0.05322 0.05403 0.05463 0.05501 0.05505 Eigenvalues --- 0.05557 0.05661 0.05796 0.06049 0.06081 Eigenvalues --- 0.06422 0.06949 0.07402 0.07552 0.08240 Eigenvalues --- 0.09215 0.11186 0.11653 0.11817 0.12065 Eigenvalues --- 0.13308 0.13724 0.13796 0.13985 0.14549 Eigenvalues --- 0.14637 0.15150 0.15568 0.15796 0.15989 Eigenvalues --- 0.16000 0.16001 0.16009 0.16036 0.16243 Eigenvalues --- 0.16922 0.17278 0.17613 0.18177 0.19985 Eigenvalues --- 0.20212 0.20747 0.21117 0.21489 0.21664 Eigenvalues --- 0.21722 0.23144 0.23618 0.23768 0.23946 Eigenvalues --- 0.24775 0.24953 0.24971 0.25004 0.25025 Eigenvalues --- 0.25219 0.25679 0.27490 0.27553 0.28246 Eigenvalues --- 0.33876 0.34052 0.34231 0.34271 0.34277 Eigenvalues --- 0.34372 0.34474 0.35973 0.36429 0.37990 Eigenvalues --- 0.38746 0.39874 0.41476 0.43013 0.44108 Eigenvalues --- 0.45225 0.49707 0.51061 0.51334 0.51654 Eigenvalues --- 0.54571 0.55847 0.56463 0.59559 0.59840 Eigenvalues --- 0.60471 0.60946 0.61880 0.63999 0.67044 Eigenvalues --- 0.73248 0.73846 0.76799 0.76826 0.77558 Eigenvalues --- 0.80920 0.91596 0.93469 0.93538 0.95240 Eigenvalues --- 0.95746 0.98082 0.98406 0.99929 1.00025 Eigenvalues --- 1.00122 1.02942 1.05190 34.63352 58.11669 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.692 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.70524 0.29476 Cosine: 0.692 > 0.500 Length: 1.446 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.07788076 RMS(Int)= 0.00083511 Iteration 2 RMS(Cart)= 0.00289545 RMS(Int)= 0.00010992 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00010992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010992 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05587 0.00352 -0.00017 0.00271 0.00254 3.05841 R2 3.04222 0.00038 0.00200 -0.00428 -0.00228 3.03994 R3 3.03527 -0.00205 -0.00091 -0.00216 -0.00307 3.03220 R4 2.77890 0.00039 0.00015 -0.00028 -0.00013 2.77877 R5 3.06867 0.00247 0.00159 -0.00222 -0.00063 3.06804 R6 3.02029 0.00101 0.00039 -0.00357 -0.00318 3.01710 R7 3.07683 -0.00375 -0.00083 -0.00520 -0.00604 3.07079 R8 2.77483 0.00055 0.00010 0.00036 0.00045 2.77529 R9 3.10981 -0.00231 -0.00145 -0.00274 -0.00419 3.10562 R10 3.03506 -0.00138 0.00090 -0.00489 -0.00399 3.03107 R11 3.02282 -0.00061 0.00057 -0.00358 -0.00302 3.01981 R12 2.78161 0.00065 0.00003 0.00045 0.00048 2.78209 R13 2.75574 -0.00314 -0.00000 -0.00881 -0.00881 2.74693 R14 1.83989 0.00045 0.00016 -0.00081 -0.00065 1.83924 R15 1.84084 0.00033 -0.00005 -0.00064 -0.00069 1.84014 R16 1.83716 0.00056 0.00010 -0.00033 -0.00023 1.83693 R17 1.83613 0.00076 0.00011 -0.00013 -0.00002 1.83610 R18 2.68808 -0.00071 -0.00109 0.00105 -0.00004 2.68804 R19 1.83329 0.00006 0.00007 0.00002 0.00009 1.83338 R20 2.70377 0.00398 -0.00023 -0.00110 -0.00133 2.70244 R21 2.71137 0.00204 -0.00077 -0.00104 -0.00185 2.70952 R22 2.30459 -0.00053 0.00002 -0.00042 -0.00040 2.30419 R23 2.59388 -0.00133 -0.00284 0.00539 0.00255 2.59643 R24 1.91467 -0.00090 -0.00223 0.00207 -0.00016 1.91451 R25 1.91100 0.00050 -0.00131 0.00219 0.00088 1.91188 R26 2.73346 0.00127 0.00015 -0.00255 -0.00240 2.73106 R27 2.59875 0.00141 0.00001 -0.00050 -0.00047 2.59827 R28 2.63477 0.00118 0.00090 -0.00043 0.00054 2.63531 R29 2.65378 0.00222 -0.00419 0.00824 0.00395 2.65773 R30 2.61250 -0.00001 -0.00303 0.00585 0.00273 2.61523 R31 1.91926 0.00053 -0.00181 0.00327 0.00145 1.92072 R32 2.45239 -0.00153 0.00042 -0.00164 -0.00123 2.45115 R33 2.67382 -0.00134 0.00074 -0.00208 -0.00124 2.67258 R34 2.61657 -0.00103 0.00053 -0.00033 0.00015 2.61672 R35 2.46436 -0.00219 -0.00016 -0.00041 -0.00055 2.46381 R36 2.88482 0.00077 -0.00012 -0.00292 -0.00304 2.88178 R37 2.06820 0.00040 0.00011 0.00097 0.00109 2.06928 R38 2.06753 0.00012 0.00009 0.00048 0.00058 2.06810 R39 2.90199 0.00098 0.00038 -0.00039 0.00002 2.90201 R40 2.07077 0.00004 -0.00001 0.00096 0.00094 2.07171 R41 2.91817 0.00044 0.00299 0.00316 0.00612 2.92429 R42 2.07219 0.00010 0.00014 0.00022 0.00036 2.07255 R43 2.88884 -0.00142 -0.00006 0.00180 0.00177 2.89062 R44 2.07837 0.00008 0.00000 0.00033 0.00033 2.07869 R45 2.06288 -0.00002 0.00010 -0.00046 -0.00037 2.06251 R46 2.06915 -0.00015 -0.00005 -0.00003 -0.00008 2.06907 R47 2.60047 0.00118 -0.00013 -0.00022 -0.00041 2.60006 R48 2.77365 0.00041 0.00079 0.00023 0.00112 2.77477 R49 2.04501 0.00027 -0.00035 0.00074 0.00040 2.04540 A1 1.76763 -0.00045 0.00186 -0.00508 -0.00321 1.76442 A2 1.73783 0.00324 0.00399 0.00181 0.00580 1.74363 A3 2.03229 -0.00184 -0.00317 0.00526 0.00208 2.03437 A4 1.86639 -0.00123 -0.00064 -0.00240 -0.00303 1.86336 A5 1.96288 0.00061 0.00003 -0.00033 -0.00031 1.96257 A6 2.06146 -0.00021 -0.00129 -0.00009 -0.00139 2.06006 A7 1.73538 0.00571 0.00728 -0.01093 -0.00366 1.73172 A8 1.83062 0.00024 -0.00317 0.00873 0.00556 1.83619 A9 1.98287 -0.00226 -0.00456 0.00501 0.00043 1.98330 A10 1.75747 0.00103 -0.00020 0.00247 0.00226 1.75973 A11 2.08325 -0.00303 -0.00318 0.00417 0.00098 2.08423 A12 2.03206 -0.00041 0.00441 -0.00912 -0.00470 2.02736 A13 1.75238 0.00028 0.00091 0.00086 0.00177 1.75415 A14 1.75453 -0.00006 0.00064 0.00021 0.00085 1.75538 A15 2.00557 -0.00020 -0.00080 0.00002 -0.00078 2.00479 A16 1.78741 0.00011 -0.00070 0.00201 0.00130 1.78871 A17 2.04126 -0.00000 0.00015 -0.00119 -0.00104 2.04022 A18 2.07272 -0.00007 -0.00001 -0.00132 -0.00133 2.07139 A19 2.28190 0.00224 0.02170 -0.03953 -0.01783 2.26407 A20 2.31220 0.00054 0.00126 0.00177 0.00303 2.31524 A21 2.10707 -0.00637 0.00103 0.00431 0.00534 2.11241 A22 1.99686 -0.00215 -0.00516 0.00653 0.00138 1.99824 A23 1.96568 -0.00009 0.00077 -0.00115 -0.00037 1.96530 A24 1.94917 0.00013 0.00132 -0.00009 0.00123 1.95040 A25 1.94550 0.00026 0.00198 -0.00069 0.00128 1.94678 A26 1.89924 -0.00004 -0.00002 -0.00042 -0.00044 1.89880 A27 1.92894 -0.00010 0.00002 -0.00105 -0.00127 1.92767 A28 2.09910 -0.00216 0.00480 -0.00202 0.00324 2.10234 A29 1.96927 0.00155 0.00829 0.00202 0.01079 1.98006 A30 1.99229 0.00150 0.00806 -0.00230 0.00635 1.99864 A31 2.25086 0.00943 -0.00471 0.01012 0.00510 2.25596 A32 2.19020 -0.00806 0.00516 -0.00445 0.00035 2.19055 A33 1.82614 -0.00123 -0.00019 0.00105 0.00075 1.82689 A34 1.98696 -0.00092 0.00446 -0.00751 -0.00274 1.98422 A35 2.06736 0.00029 0.00919 -0.01080 -0.00093 2.06642 A36 2.04534 0.00049 0.00414 -0.00363 0.00135 2.04669 A37 2.14459 -0.00070 -0.00046 0.00077 0.00036 2.14495 A38 1.83340 -0.00024 0.00084 -0.00107 -0.00015 1.83325 A39 1.86030 0.00667 -0.00528 0.00416 -0.00112 1.85918 A40 1.91571 -0.00293 0.00075 0.00220 0.00293 1.91864 A41 1.88283 -0.00089 0.00231 0.00068 0.00301 1.88584 A42 1.93668 -0.00509 0.00339 -0.00847 -0.00509 1.93159 A43 1.95525 0.00154 -0.00114 0.00137 0.00023 1.95548 A44 1.91149 0.00082 -0.00014 0.00046 0.00032 1.91182 A45 1.89102 0.00505 -0.00236 0.00296 0.00063 1.89165 A46 1.83350 -0.00095 -0.00237 -0.00238 -0.00482 1.82868 A47 1.91480 -0.00099 0.00189 0.00045 0.00236 1.91716 A48 2.03582 -0.00067 0.00158 0.00010 0.00173 2.03755 A49 1.86282 -0.00333 -0.00006 -0.00244 -0.00250 1.86032 A50 1.92420 0.00105 0.00134 0.00148 0.00281 1.92702 A51 1.91646 0.00628 -0.00434 0.00431 0.00002 1.91648 A52 1.84969 -0.00136 0.00074 0.00465 0.00526 1.85495 A53 1.88383 -0.00073 0.00201 -0.00356 -0.00150 1.88232 A54 1.96457 -0.00218 0.00604 -0.00601 0.00005 1.96461 A55 1.89392 -0.00217 0.00017 0.00292 0.00304 1.89696 A56 1.95341 0.00048 -0.00480 -0.00214 -0.00690 1.94651 A57 1.94998 -0.00002 -0.00155 0.00556 0.00403 1.95401 A58 1.85851 -0.00244 0.00104 0.00274 0.00380 1.86231 A59 1.93959 0.00037 0.00002 -0.00139 -0.00138 1.93821 A60 1.77749 0.00207 0.00181 -0.00028 0.00140 1.77890 A61 1.95953 -0.00105 -0.00044 -0.00154 -0.00195 1.95758 A62 1.97094 0.00112 -0.00074 -0.00473 -0.00543 1.96551 A63 1.76732 -0.00031 0.00016 0.00232 0.00240 1.76972 A64 1.97232 -0.00020 0.00092 -0.00157 -0.00063 1.97170 A65 1.92077 0.00062 -0.00032 0.00260 0.00229 1.92306 A66 1.95880 -0.00215 -0.00094 -0.00600 -0.00691 1.95190 A67 1.93728 0.00229 -0.00001 0.00383 0.00383 1.94111 A68 1.90458 -0.00014 0.00017 -0.00077 -0.00060 1.90398 A69 2.01071 -0.00199 -0.00105 -0.00067 -0.00165 2.00906 A70 2.08177 0.00009 0.00288 -0.00280 0.00017 2.08194 A71 2.18952 0.00187 -0.00191 0.00340 0.00134 2.19087 A72 2.24481 0.00221 0.00095 -0.00132 -0.00032 2.24449 A73 1.87069 -0.00073 0.00077 -0.00158 -0.00069 1.87001 A74 2.16762 -0.00149 -0.00174 0.00291 0.00101 2.16863 A75 2.11522 0.00027 -0.00011 0.00045 0.00020 2.11541 A76 2.17926 -0.00004 -0.00076 0.00036 -0.00054 2.17871 A77 1.98850 -0.00020 0.00081 -0.00043 0.00048 1.98898 A78 1.91799 0.00075 -0.00085 0.00159 0.00073 1.91872 A79 2.27763 -0.00221 0.00166 -0.00290 -0.00123 2.27640 A80 2.08634 0.00148 -0.00053 0.00079 0.00036 2.08669 A81 1.97611 0.00150 -0.00056 0.00011 -0.00028 1.97583 A82 2.10487 -0.00081 0.00072 -0.00070 -0.00005 2.10481 A83 2.20123 -0.00064 0.00013 0.00099 0.00105 2.20228 D1 -3.10269 0.00057 -0.02018 0.04091 0.02072 -3.08197 D2 1.26824 0.00109 -0.02110 0.04422 0.02314 1.29138 D3 -0.96817 -0.00001 -0.02057 0.03976 0.01918 -0.94899 D4 -1.21682 -0.00314 0.02484 -0.05884 -0.03401 -1.25083 D5 0.59423 -0.00014 0.02966 -0.05940 -0.02974 0.56449 D6 2.88443 -0.00096 0.02745 -0.06174 -0.03428 2.85015 D7 -3.03818 -0.00036 -0.01428 -0.00377 -0.01805 -3.05623 D8 1.41257 -0.00073 -0.01756 0.00166 -0.01590 1.39667 D9 -0.82132 -0.00028 -0.01599 0.00440 -0.01159 -0.83291 D10 -1.42979 -0.00276 0.03136 -0.02502 0.00635 -1.42344 D11 0.38216 0.00018 0.03264 -0.02377 0.00889 0.39105 D12 2.62017 -0.00171 0.03284 -0.02541 0.00741 2.62758 D13 3.09485 0.00042 -0.02991 0.03528 0.00536 3.10021 D14 1.22313 -0.00150 -0.02837 0.02831 -0.00005 1.22307 D15 -1.02404 0.00026 -0.03190 0.03549 0.00359 -1.02044 D16 1.30627 -0.00284 -0.01936 0.03138 0.01202 1.31829 D17 3.10169 0.00363 -0.01248 0.02273 0.01026 3.11195 D18 -0.90168 0.00023 -0.01381 0.02403 0.01021 -0.89146 D19 3.04977 -0.00032 -0.00160 -0.00306 -0.00466 3.04510 D20 1.21970 -0.00049 -0.00124 -0.00542 -0.00666 1.21304 D21 -1.02732 -0.00024 -0.00122 -0.00392 -0.00514 -1.03246 D22 1.45864 0.00054 -0.01965 0.03412 0.01447 1.47311 D23 -3.02104 0.00057 -0.01890 0.03505 0.01616 -3.00489 D24 -0.72332 0.00058 -0.01941 0.03414 0.01473 -0.70859 D25 -2.87078 0.00075 -0.01417 0.02826 0.01409 -2.85669 D26 1.61059 0.00044 -0.01513 0.02681 0.01168 1.62227 D27 -0.66808 0.00039 -0.01470 0.02762 0.01292 -0.65515 D28 2.78649 -0.00710 0.01347 -0.00302 0.01044 2.79693 D29 0.68782 -0.00331 0.01212 0.00346 0.01558 0.70341 D30 -1.39388 -0.00210 0.01046 0.00124 0.01171 -1.38217 D31 -1.17923 0.00084 -0.00697 0.02038 0.01338 -1.16585 D32 -3.10579 -0.00028 -0.00892 0.01667 0.00779 -3.09800 D33 1.02436 -0.00028 -0.00872 0.02154 0.01282 1.03719 D34 -2.52937 -0.00327 -0.02019 -0.02659 -0.04673 -2.57610 D35 -0.34177 -0.00179 -0.02102 -0.02623 -0.04719 -0.38896 D36 1.72631 -0.00158 -0.01982 -0.02559 -0.04538 1.68093 D37 2.04025 0.00200 0.03042 0.03023 0.06067 2.10092 D38 -0.08598 0.00193 0.02516 0.03224 0.05743 -0.02855 D39 -2.18138 0.00248 0.02935 0.03408 0.06346 -2.11792 D40 -0.36390 0.00040 0.01398 -0.00679 0.00703 -0.35687 D41 2.82700 0.00085 0.01560 -0.00559 0.00984 2.83684 D42 -2.79752 -0.00153 -0.02163 -0.00285 -0.02431 -2.82183 D43 0.39338 -0.00108 -0.02001 -0.00165 -0.02150 0.37187 D44 0.85375 0.00073 -0.01380 -0.01085 -0.02469 0.82906 D45 -1.20917 -0.00138 -0.00999 -0.01005 -0.02005 -1.22922 D46 2.91466 0.00039 -0.01283 -0.01010 -0.02295 2.89172 D47 -2.50916 0.00152 -0.01203 0.03519 0.02318 -2.48598 D48 1.71111 -0.00059 -0.00822 0.03600 0.02782 1.73893 D49 -0.44824 0.00118 -0.01106 0.03595 0.02492 -0.42332 D50 -0.15464 -0.00109 -0.00704 0.02789 0.02094 -0.13371 D51 2.97540 -0.00148 -0.00803 0.02863 0.02068 2.99609 D52 -3.11045 -0.00073 -0.00921 -0.00993 -0.01911 -3.12956 D53 0.01960 -0.00111 -0.01020 -0.00919 -0.01937 0.00023 D54 -2.99400 -0.00047 0.01601 -0.03361 -0.01747 -3.01147 D55 0.19229 -0.00144 0.00354 -0.04260 -0.03896 0.15333 D56 -0.02973 0.00158 0.01677 0.00449 0.02127 -0.00846 D57 -3.12662 0.00061 0.00430 -0.00450 -0.00022 -3.12684 D58 -3.08893 -0.00011 -0.00429 -0.00350 -0.00789 -3.09683 D59 -0.00014 -0.00065 -0.00585 -0.00500 -0.01095 -0.01109 D60 0.68325 -0.00006 -0.03598 0.03087 -0.00488 0.67837 D61 -2.51114 -0.00060 -0.03754 0.02938 -0.00793 -2.51907 D62 -3.13506 -0.00002 0.00169 0.00152 0.00325 -3.13181 D63 0.01987 0.00041 0.00281 0.00070 0.00356 0.02343 D64 -0.61566 -0.00014 0.03456 -0.03512 -0.00057 -0.61623 D65 2.53927 0.00029 0.03568 -0.03594 -0.00027 2.53901 D66 3.11451 -0.00051 -0.00431 0.00548 0.00127 3.11578 D67 0.02769 0.00011 -0.00256 0.00696 0.00448 0.03217 D68 3.09613 -0.00080 -0.00227 -0.02267 -0.02496 3.07117 D69 -0.06651 0.00065 0.01276 -0.00400 0.00879 -0.05772 D70 -0.01287 0.00063 0.00867 -0.00809 0.00057 -0.01230 D71 -3.09975 0.00018 0.00027 0.00344 0.00371 -3.09604 D72 0.02645 -0.00136 -0.01578 0.00209 -0.01367 0.01277 D73 3.12041 -0.00033 -0.00249 0.01162 0.00921 3.12962 D74 0.88825 0.00281 0.00776 -0.04463 -0.03684 0.85140 D75 2.94434 0.00388 0.00956 -0.03973 -0.03022 2.91412 D76 -1.16704 0.00140 0.00769 -0.04449 -0.03682 -1.20386 D77 2.97335 0.00049 0.00730 -0.04417 -0.03682 2.93653 D78 -1.25374 0.00155 0.00910 -0.03927 -0.03020 -1.28394 D79 0.91806 -0.00093 0.00724 -0.04403 -0.03679 0.88127 D80 -1.16739 -0.00105 0.00878 -0.04875 -0.03993 -1.20732 D81 0.88871 0.00001 0.01058 -0.04386 -0.03330 0.85540 D82 3.06051 -0.00247 0.00871 -0.04861 -0.03990 3.02061 D83 0.62537 0.00108 0.00821 0.00984 0.01803 0.64340 D84 2.72398 -0.00176 0.00763 0.00338 0.01098 2.73496 D85 -1.42524 -0.00163 0.00826 0.00320 0.01145 -1.41379 D86 2.71932 0.00638 0.00441 0.01190 0.01632 2.73564 D87 -1.46527 0.00354 0.00383 0.00545 0.00928 -1.45599 D88 0.66871 0.00367 0.00447 0.00526 0.00974 0.67845 D89 -1.43636 0.00226 0.00665 0.00990 0.01656 -1.41980 D90 0.66224 -0.00059 0.00607 0.00345 0.00952 0.67176 D91 2.79621 -0.00046 0.00670 0.00326 0.00998 2.80619 D92 -1.50248 0.00122 -0.02015 -0.03067 -0.05082 -1.55329 D93 0.47510 -0.00050 -0.01863 -0.02545 -0.04407 0.43102 D94 2.58806 0.00156 -0.01862 -0.03199 -0.05062 2.53744 D95 2.68559 -0.00434 -0.01878 -0.03551 -0.05427 2.63132 D96 -1.62002 -0.00606 -0.01726 -0.03029 -0.04753 -1.66755 D97 0.49295 -0.00400 -0.01726 -0.03683 -0.05408 0.43887 D98 0.54691 -0.00023 -0.01983 -0.03329 -0.05314 0.49377 D99 2.52448 -0.00195 -0.01831 -0.02807 -0.04640 2.47808 D100 -1.64573 0.00011 -0.01831 -0.03461 -0.05295 -1.69868 D101 1.38996 -0.00114 0.00567 0.01704 0.02271 1.41267 D102 -0.71820 0.00031 0.00493 0.02037 0.02530 -0.69290 D103 -2.85467 0.00036 0.00538 0.02286 0.02824 -2.82644 D104 -0.65487 -0.00109 0.00618 0.00992 0.01610 -0.63876 D105 -2.76303 0.00037 0.00545 0.01325 0.01870 -2.74433 D106 1.38369 0.00042 0.00589 0.01574 0.02163 1.40532 D107 -2.75988 -0.00166 0.00596 0.01427 0.02024 -2.73964 D108 1.41515 -0.00021 0.00522 0.01760 0.02283 1.43798 D109 -0.72132 -0.00016 0.00567 0.02009 0.02577 -0.69556 D110 -0.00499 0.00033 0.00139 0.01103 0.01240 0.00741 D111 3.08878 0.00059 0.00878 0.00081 0.00960 3.09838 D112 3.12570 -0.00000 0.00048 0.01169 0.01215 3.13784 D113 -0.06372 0.00026 0.00787 0.00148 0.00935 -0.05437 D114 0.00117 0.00125 0.00972 0.00697 0.01667 0.01784 D115 -3.08128 0.00080 0.00064 0.01942 0.02006 -3.06123 D116 -3.11849 -0.00027 -0.00593 -0.01250 -0.01851 -3.13700 D117 0.08225 -0.00071 -0.01502 -0.00004 -0.01512 0.06713 Item Value Threshold Converged? Maximum Force 0.009433 0.002500 NO RMS Force 0.001992 0.001667 NO Maximum Displacement 0.319762 0.010000 NO RMS Displacement 0.078858 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.934891 0.000000 3 P 2.978458 5.029748 0.000000 4 O 1.618441 1.623535 3.460990 0.000000 5 O 1.608667 4.096490 1.643424 2.491806 0.000000 6 O 3.456361 1.596583 5.244172 2.452672 4.635138 7 O 1.604573 3.400778 3.290521 2.467226 2.579022 8 O 3.148085 1.624992 5.878668 2.580777 4.625684 9 O 4.093549 6.191098 1.603973 4.593092 2.496964 10 O 3.424418 4.468494 1.598013 3.111469 2.493695 11 O 8.052245 6.273200 9.124021 7.196494 9.057498 12 O 5.207638 4.265595 6.358486 4.720252 6.213102 13 O 1.470461 3.514977 4.151757 2.628670 2.560566 14 O 4.100849 1.468620 5.790017 2.589303 4.971777 15 O 3.578053 5.736266 1.472219 4.289124 2.627368 16 O 6.979935 8.244416 8.411142 7.995548 7.895240 17 N 3.819110 4.393286 6.505949 4.512617 5.305678 18 N 6.128743 5.952039 7.372783 6.205138 7.179035 19 N 4.378655 4.451874 6.438716 4.697439 5.731894 20 N 5.147054 6.191343 7.172158 6.076578 6.336474 21 N 7.232640 7.742095 8.313354 7.735406 8.155120 22 C 4.826592 2.656112 6.658710 3.860066 6.077492 23 C 6.328062 5.533988 7.517470 6.027571 7.379764 24 C 5.622977 3.888479 6.953449 4.762263 6.696439 25 C 7.015879 5.188121 8.463091 6.216461 8.175466 26 C 7.061789 5.742614 8.619903 6.596916 8.288297 27 C 4.293897 4.950822 6.577905 4.999353 5.657328 28 C 5.377489 5.558811 6.972677 5.715695 6.540794 29 C 6.072905 7.100063 7.688947 6.954692 7.116730 30 C 6.159539 6.771296 7.593393 6.760052 7.208145 31 C 7.181526 7.294965 8.171081 7.419928 8.110001 32 H 2.194703 4.294570 3.626561 3.371622 2.965652 33 H 3.362133 2.192072 6.123867 2.905170 4.728810 34 H 4.255366 5.111717 2.153591 3.893158 3.364577 35 H 4.451971 6.843880 2.161743 5.222222 2.875155 36 H 8.226777 6.237006 9.192517 7.209192 9.164343 37 H 3.220281 3.425111 6.058469 3.667529 4.798428 38 H 3.950174 5.005866 6.594565 4.907005 5.305769 39 H 3.709919 3.521462 5.756569 3.796619 5.070007 40 H 5.418710 2.793828 7.209268 4.220119 6.609326 41 H 4.980174 3.043497 7.156557 4.269560 6.398838 42 H 7.080097 6.337641 7.908099 6.744136 7.978890 43 H 5.865022 4.057952 6.801347 4.825341 6.735616 44 H 7.376580 5.236408 9.061710 6.482431 8.626309 45 H 8.119555 6.823883 9.607764 7.684299 9.329544 46 H 6.759242 5.477873 8.646255 6.399683 8.116664 47 H 8.014165 7.991582 8.772441 8.142993 8.860464 6 7 8 9 10 6 O 0.000000 7 O 3.138895 0.000000 8 O 2.482779 3.622116 0.000000 9 O 6.654420 4.734761 6.998200 0.000000 10 O 4.691691 3.792583 5.682282 2.496929 0.000000 11 O 4.837092 7.104698 6.851769 10.649929 8.392526 12 O 2.676044 4.058746 4.798627 7.944205 5.971900 13 O 4.298130 2.637178 3.056768 4.954954 4.747894 14 O 2.647507 4.768831 2.627109 6.749702 4.917426 15 O 5.575925 3.226292 6.476962 2.622329 2.641846 16 O 7.442311 5.739558 7.592240 9.668661 9.279213 17 N 4.254784 3.392032 3.255179 7.730193 6.997134 18 N 4.511623 4.672099 5.981784 8.961728 7.438023 19 N 3.480600 3.204838 3.982448 7.931074 6.693967 20 N 5.600991 4.123175 5.369228 8.462549 7.897752 21 N 6.464527 5.694727 7.541245 9.807565 8.745639 22 C 1.453615 4.364013 3.126113 8.091974 6.047481 23 C 3.968447 5.028267 5.808478 9.119940 7.271360 24 C 2.387343 4.810377 4.532543 8.471251 6.303010 25 C 3.778404 6.133682 5.565272 9.997942 7.843600 26 C 4.276383 5.955182 5.823243 10.203863 8.270455 27 C 4.371710 3.338258 4.135097 7.933910 7.100522 28 C 4.351360 3.964550 5.295724 8.512219 7.251068 29 C 6.256048 4.797164 6.477749 9.035802 8.417211 30 C 5.655100 4.710005 6.395779 9.067130 8.094389 31 C 5.869608 5.639222 7.295492 9.728193 8.370132 32 H 3.991918 0.973284 4.280303 4.977855 4.437173 33 H 3.372158 4.174604 0.973763 7.063700 5.980960 34 H 5.108906 4.358051 6.413090 2.951614 0.971625 35 H 7.279924 5.020585 7.493288 0.972061 3.372682 36 H 4.915870 7.417799 6.971746 10.662679 8.308667 37 H 3.471427 3.048207 2.247145 7.278739 6.376544 38 H 5.066519 3.725037 3.820420 7.676395 7.269546 39 H 2.488054 2.610545 3.301314 7.268639 5.847935 40 H 2.096955 5.206323 3.382324 8.548275 6.418883 41 H 2.072816 4.477573 2.914164 8.593624 6.743627 42 H 4.744471 5.734790 6.777009 9.500246 7.597446 43 H 2.688079 5.159323 5.033343 8.264248 5.940236 44 H 4.044707 6.671557 5.469966 10.553490 8.396035 45 H 5.360260 6.958202 6.870331 11.201215 9.266582 46 H 4.165039 5.734485 5.263953 10.207005 8.409047 47 H 6.490195 6.465307 8.128591 10.329281 8.869616 11 12 13 14 15 11 O 0.000000 12 O 3.118969 0.000000 13 O 8.941942 6.160902 0.000000 14 O 6.666264 5.222264 4.612713 0.000000 15 O 8.936100 6.070444 4.750951 6.696061 0.000000 16 O 8.851895 6.476166 6.968312 9.696254 7.548729 17 N 7.577790 5.044362 3.355786 5.744219 6.479384 18 N 4.334949 2.331810 6.827760 7.147094 6.715118 19 N 5.614334 3.021746 4.694100 5.824933 6.099426 20 N 7.887959 5.311562 4.978874 7.628317 6.660375 21 N 6.388653 4.527809 7.741387 9.066190 7.375895 22 C 3.750394 2.421394 5.498596 3.305994 6.886343 23 C 2.915946 1.430068 7.153422 6.519001 7.039031 24 C 2.462536 1.433814 6.508548 4.515885 6.931983 25 C 1.422450 2.386321 7.768321 5.713274 8.354766 26 C 2.369358 2.350230 7.709152 6.563269 8.306860 27 C 6.998017 4.391989 4.211734 6.371005 6.260747 28 C 5.360038 2.945392 5.855743 6.892197 6.369076 29 C 7.781067 5.346236 6.137245 8.540045 6.935938 30 C 6.484195 4.218069 6.515059 8.153844 6.802240 31 C 5.177634 3.591141 7.861530 8.513417 7.307539 32 H 7.648547 4.544669 2.864907 5.690868 3.272460 33 H 7.775439 5.764731 2.932876 2.839351 6.865253 34 H 8.303826 6.034907 5.633576 5.509950 2.777890 35 H 11.278337 8.459124 5.144022 7.508901 2.767063 36 H 0.970183 3.606723 9.160575 6.422779 9.123071 37 H 7.227642 4.733599 2.824719 4.747134 6.223866 38 H 8.573209 5.957925 3.190463 6.329836 6.580194 39 H 5.240672 2.464099 4.226903 4.890365 5.565556 40 H 3.969732 3.364971 6.036801 2.926709 7.600680 41 H 4.130821 2.781985 5.400693 3.854090 7.323561 42 H 2.770760 2.076401 8.021021 7.236539 7.328033 43 H 2.563223 2.054914 6.901548 4.438315 6.850416 44 H 2.087446 3.290911 7.989295 5.590590 9.086116 45 H 2.500977 3.299417 8.750811 7.600937 9.213674 46 H 3.315596 2.777374 7.213176 6.378741 8.393740 47 H 5.024470 3.981901 8.792686 9.124512 7.863703 16 17 18 19 20 16 O 0.000000 17 N 4.601204 0.000000 18 N 4.596175 4.818240 0.000000 19 N 4.100580 2.346455 2.485950 0.000000 20 N 2.296467 2.305172 4.084130 2.404275 0.000000 21 N 3.063264 5.463129 2.253341 3.589140 3.762092 22 C 7.698170 4.702715 4.273275 3.618918 5.935237 23 C 6.007057 5.436968 1.445214 3.156514 5.223402 24 C 7.644002 5.540632 3.534653 3.848034 6.248795 25 C 7.974210 6.263994 3.696174 4.452944 6.767912 26 C 6.701000 5.678093 2.538570 3.645097 5.742185 27 C 3.479225 1.373969 3.668637 1.406408 1.297093 28 C 3.592734 3.575410 1.374947 1.383920 2.724388 29 C 1.219327 3.631016 3.603939 2.883028 1.414267 30 C 2.384949 4.100072 2.213330 2.439631 2.417196 31 C 4.269740 5.753326 1.394547 3.553036 4.489516 32 H 4.995484 3.258741 4.680285 3.194491 3.547649 33 H 8.161996 3.659577 6.905527 4.795467 5.895638 34 H 9.602908 7.653802 7.520329 7.092315 8.379579 35 H 9.514955 7.873163 9.258071 8.183499 8.443842 36 H 9.666455 8.083868 5.150900 6.245163 8.586024 37 H 5.486061 1.013114 4.987963 2.544030 3.207478 38 H 4.626146 1.011725 5.632683 3.218777 2.449098 39 H 4.988200 2.594250 2.777808 1.016400 3.230404 40 H 8.753290 5.506954 5.302548 4.661497 6.927642 41 H 7.120492 4.013861 4.069558 3.073518 5.286067 42 H 6.585569 6.466916 2.048219 4.155997 6.084498 43 H 8.494470 6.390402 4.315480 4.764282 7.139868 44 H 8.549822 6.432368 4.547166 4.913883 7.184019 45 H 7.058859 6.545342 3.033246 4.494368 6.377583 46 H 6.224561 4.886780 2.688773 3.082674 5.073767 47 H 5.191226 6.796253 2.157057 4.542470 5.568525 21 22 23 24 25 21 N 0.000000 22 C 6.398250 0.000000 23 C 3.628440 3.435316 0.000000 24 C 5.783191 1.524974 2.352350 0.000000 25 C 5.856594 2.555624 2.372033 1.547468 0.000000 26 C 4.512836 3.259783 1.535677 2.390098 1.529648 27 C 4.094955 4.705104 4.531520 5.171403 5.792048 28 C 2.260451 4.338710 2.548329 4.071916 4.441899 29 C 2.590469 6.481017 4.958197 6.467538 6.839592 30 C 1.384710 5.709938 3.627067 5.411718 5.676085 31 C 1.303792 5.656835 2.524807 4.812537 4.795214 32 H 5.309787 5.100562 5.301662 5.463830 6.678951 33 H 8.368186 4.037517 6.777591 5.474352 6.490316 34 H 8.826774 6.367916 7.292643 6.405003 7.912938 35 H 9.892882 8.718497 9.554995 9.093039 10.595365 36 H 7.263532 3.853131 3.707931 2.686549 1.963109 37 H 5.994203 4.020060 5.356512 5.039215 5.894531 38 H 6.004573 5.641167 6.357100 6.503482 7.269450 39 H 4.285176 2.821120 3.050507 3.173098 4.068559 40 H 7.455424 1.095017 4.341625 2.168778 2.922303 41 H 6.044388 1.094393 3.460450 2.185365 2.750923 42 H 3.879656 4.239716 1.096304 2.911575 2.787525 43 H 6.540650 2.144807 3.080869 1.096748 2.200688 44 H 6.645903 2.629377 3.346771 2.211068 1.099997 45 H 4.661755 4.297696 2.204021 3.351759 2.184714 46 H 4.473197 3.158720 2.171950 2.804974 2.179654 47 H 2.130168 6.183550 2.800232 5.123251 4.943281 26 27 28 29 30 26 C 0.000000 27 C 4.958050 0.000000 28 C 3.327761 2.336042 0.000000 29 C 5.627770 2.382278 2.458128 0.000000 30 C 4.411078 2.727674 1.375893 1.468344 0.000000 31 C 3.517225 4.459506 2.192401 3.578166 2.134033 32 H 6.293385 3.038584 3.815827 4.169996 4.289165 33 H 6.767758 4.737529 6.143428 7.104275 7.168128 34 H 8.369471 7.617779 7.491979 8.760439 8.317563 35 H 10.682767 8.051674 8.726202 8.990661 9.145536 36 H 3.226118 7.618929 6.120284 8.566851 7.303515 37 H 5.553590 2.079731 3.906338 4.446614 4.689190 38 H 6.663069 2.004419 4.327210 3.856305 4.621858 39 H 3.601361 2.090627 2.058432 3.786130 3.269239 40 H 3.952515 5.670945 5.414373 7.534223 6.783608 41 H 3.045653 4.057550 3.919942 5.905298 5.243303 42 H 2.175873 5.500296 3.363465 5.640967 4.222334 43 H 3.289570 6.064392 4.950099 7.338013 6.258446 44 H 2.200884 6.145386 5.106772 7.397672 6.348727 45 H 1.091433 5.740753 3.959727 6.088509 4.816070 46 H 1.094905 4.259055 3.019975 5.123924 4.100723 47 H 3.752332 5.523639 3.221290 4.607590 3.191776 31 32 33 34 35 31 C 0.000000 32 H 5.465258 0.000000 33 H 8.195334 4.778664 0.000000 34 H 8.372922 4.962821 6.791685 0.000000 35 H 9.933516 5.081319 7.532504 3.784662 0.000000 36 H 6.052350 8.051949 7.855331 8.192093 11.353835 37 H 6.089631 3.202441 2.693812 7.069466 7.527423 38 H 6.451708 3.420783 4.012297 7.979938 7.711737 39 H 4.024702 2.894330 4.183281 6.255396 7.617225 40 H 6.670808 6.008832 4.153662 6.742463 9.243944 41 H 5.439498 5.078515 3.821222 7.142328 9.139481 42 H 2.610245 5.995041 7.748819 7.479212 9.945585 43 H 5.504229 5.897049 5.923781 5.926452 8.960586 44 H 5.671564 7.255136 6.326248 8.543200 11.175119 45 H 3.633283 7.232718 7.802432 9.312548 11.663488 46 H 3.739319 6.021916 6.167125 8.628392 10.644722 47 H 1.082382 6.347342 9.055655 8.764641 10.565036 36 37 38 39 40 36 H 0.000000 37 H 7.629302 0.000000 38 H 9.075382 1.703100 0.000000 39 H 5.748700 2.391126 3.493848 0.000000 40 H 3.833750 4.734198 6.412355 3.871807 0.000000 41 H 4.408902 3.424758 4.988617 2.487068 1.788394 42 H 3.560991 6.394315 7.358854 4.040430 5.047358 43 H 2.442783 5.812295 7.313905 3.996627 2.428098 44 H 2.340017 6.003031 7.440237 4.537245 2.666258 45 H 3.439706 6.510608 7.510188 4.591096 4.892538 46 H 4.080364 4.817721 5.871183 3.184809 3.887262 47 H 5.901540 7.078631 7.517145 4.908411 7.133054 41 42 43 44 45 41 H 0.000000 42 H 4.425997 0.000000 43 H 3.071075 3.332032 0.000000 44 H 2.657708 3.852914 2.817140 0.000000 45 H 4.058958 2.437860 4.120903 2.710722 0.000000 46 H 2.586517 3.062106 3.854134 2.449260 1.780931 47 H 6.076275 2.450412 5.685961 5.879771 3.634431 46 47 46 H 0.000000 47 H 4.219512 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.550357 -0.528338 0.787410 2 15 0 1.460145 2.136728 1.355256 3 15 0 4.073194 -0.829698 -1.754512 4 8 0 2.467638 1.081520 0.642964 5 8 0 3.831074 -0.855966 -0.129233 6 8 0 0.195436 1.971018 0.394982 7 8 0 1.254622 -0.948428 -0.060675 8 8 0 0.928722 1.382247 2.692771 9 8 0 5.645952 -1.137517 -1.820912 10 8 0 4.016796 0.742661 -2.034073 11 8 0 -3.792012 3.793619 -1.648507 12 8 0 -1.863310 1.382030 -1.209969 13 8 0 2.685572 -1.059998 2.151708 14 8 0 2.046201 3.468768 1.552871 15 8 0 3.187749 -1.716874 -2.526739 16 8 0 -3.006172 -4.745733 0.546477 17 7 0 -0.590689 -1.496298 2.732270 18 7 0 -3.265917 -0.479601 -1.143929 19 7 0 -1.817326 -0.832662 0.845262 20 7 0 -1.824810 -3.103897 1.633912 21 7 0 -4.043445 -2.583537 -1.359449 22 6 0 -1.038563 2.696026 0.649158 23 6 0 -3.219355 0.950068 -1.350135 24 6 0 -1.813539 2.706965 -0.664172 25 6 0 -3.282994 3.156924 -0.482796 26 6 0 -4.010917 1.817172 -0.360253 27 6 0 -1.422875 -1.872750 1.705849 28 6 0 -2.698811 -1.233304 -0.143527 29 6 0 -2.705271 -3.566980 0.628680 30 6 0 -3.182092 -2.514548 -0.277446 31 6 0 -4.079384 -1.372450 -1.840960 32 1 0 1.056915 -1.901359 -0.049945 33 1 0 1.597091 1.360180 3.400592 34 1 0 3.889184 0.932791 -2.978329 35 1 0 5.827908 -2.091832 -1.788089 36 1 0 -3.320943 4.631857 -1.777758 37 1 0 -0.058211 -0.636470 2.672586 38 1 0 -0.092008 -2.270677 3.150889 39 1 0 -1.132545 -0.123082 0.599009 40 1 0 -0.811624 3.717272 0.972605 41 1 0 -1.581890 2.173107 1.442283 42 1 0 -3.563094 1.129760 -2.375531 43 1 0 -1.282510 3.345789 -1.380250 44 1 0 -3.415599 3.793103 0.404721 45 1 0 -5.067376 1.903903 -0.620253 46 1 0 -3.923606 1.409936 0.652344 47 1 0 -4.645142 -1.044226 -2.703362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1524563 0.0930582 0.0767412 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4262.0172910487 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65278352 A.U. after 12 cycles Convg = 0.7690D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007349307 RMS 0.001348990 Step number 17 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.63D-01 RLast= 2.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00377 0.00542 0.00817 0.01147 0.01378 Eigenvalues --- 0.01756 0.02090 0.02286 0.02327 0.02466 Eigenvalues --- 0.02631 0.02704 0.02810 0.02951 0.03017 Eigenvalues --- 0.03175 0.03399 0.03561 0.03686 0.03782 Eigenvalues --- 0.04189 0.04450 0.04564 0.04858 0.05238 Eigenvalues --- 0.05316 0.05361 0.05439 0.05469 0.05500 Eigenvalues --- 0.05516 0.05569 0.05794 0.05955 0.06056 Eigenvalues --- 0.06445 0.06939 0.07408 0.07537 0.08284 Eigenvalues --- 0.09279 0.11322 0.11621 0.11890 0.12077 Eigenvalues --- 0.13294 0.13733 0.13795 0.14244 0.14558 Eigenvalues --- 0.14710 0.15106 0.15566 0.15798 0.15995 Eigenvalues --- 0.16001 0.16001 0.16021 0.16069 0.16238 Eigenvalues --- 0.17055 0.17270 0.17639 0.18235 0.20121 Eigenvalues --- 0.20255 0.20800 0.21227 0.21486 0.21649 Eigenvalues --- 0.21737 0.23196 0.23624 0.23764 0.24264 Eigenvalues --- 0.24758 0.24953 0.24989 0.25012 0.25040 Eigenvalues --- 0.25208 0.25724 0.27492 0.27518 0.28263 Eigenvalues --- 0.33883 0.34052 0.34193 0.34265 0.34273 Eigenvalues --- 0.34371 0.34482 0.34738 0.37442 0.38694 Eigenvalues --- 0.39541 0.40057 0.41621 0.44064 0.45004 Eigenvalues --- 0.47580 0.50003 0.51085 0.51579 0.52836 Eigenvalues --- 0.54604 0.55871 0.56517 0.59624 0.60060 Eigenvalues --- 0.60941 0.61055 0.61852 0.64371 0.67119 Eigenvalues --- 0.73342 0.76775 0.76814 0.77160 0.79846 Eigenvalues --- 0.84336 0.91590 0.93257 0.93694 0.95287 Eigenvalues --- 0.95843 0.98112 0.98384 0.99957 1.00045 Eigenvalues --- 1.00136 1.02838 1.14961 34.43037 58.18446 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.326 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.10156 -0.00826 -0.21990 0.12660 Cosine: 0.788 > 0.710 Length: 1.332 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.05229173 RMS(Int)= 0.00119350 Iteration 2 RMS(Cart)= 0.00284955 RMS(Int)= 0.00007815 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00007814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007814 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05841 0.00292 0.00094 0.00413 0.00507 3.06348 R2 3.03994 0.00121 0.00036 -0.00196 -0.00159 3.03835 R3 3.03220 -0.00105 0.00003 -0.00214 -0.00211 3.03009 R4 2.77877 0.00075 0.00007 0.00039 0.00046 2.77923 R5 3.06804 0.00476 0.00059 0.00166 0.00224 3.07028 R6 3.01710 0.00124 0.00006 -0.00183 -0.00177 3.01534 R7 3.07079 -0.00217 -0.00035 -0.00551 -0.00586 3.06493 R8 2.77529 0.00076 0.00015 0.00075 0.00090 2.77619 R9 3.10562 -0.00151 -0.00005 -0.00353 -0.00358 3.10204 R10 3.03107 -0.00008 0.00003 -0.00345 -0.00342 3.02765 R11 3.01981 0.00053 0.00015 -0.00202 -0.00187 3.01794 R12 2.78209 0.00061 0.00018 0.00076 0.00094 2.78303 R13 2.74693 -0.00117 -0.00116 -0.00946 -0.01061 2.73632 R14 1.83924 0.00090 0.00035 0.00080 0.00115 1.84039 R15 1.84014 0.00023 0.00025 -0.00033 -0.00008 1.84006 R16 1.83693 0.00061 0.00037 0.00017 0.00055 1.83748 R17 1.83610 0.00068 0.00040 0.00039 0.00079 1.83690 R18 2.68804 -0.00102 0.00012 -0.00243 -0.00231 2.68573 R19 1.83338 0.00002 -0.00004 0.00011 0.00007 1.83345 R20 2.70244 0.00138 -0.00006 0.00138 0.00134 2.70378 R21 2.70952 -0.00015 -0.00051 -0.00065 -0.00115 2.70836 R22 2.30419 -0.00038 -0.00013 -0.00059 -0.00072 2.30348 R23 2.59643 -0.00141 0.00083 0.00201 0.00284 2.59927 R24 1.91451 -0.00057 0.00045 0.00174 0.00218 1.91669 R25 1.91188 -0.00036 0.00048 0.00034 0.00083 1.91271 R26 2.73106 -0.00125 -0.00056 -0.00141 -0.00197 2.72909 R27 2.59827 -0.00203 -0.00001 -0.00087 -0.00085 2.59743 R28 2.63531 0.00047 0.00043 0.00036 0.00083 2.63614 R29 2.65773 -0.00141 0.00097 0.00435 0.00528 2.66301 R30 2.61523 -0.00170 0.00052 0.00240 0.00288 2.61811 R31 1.92072 0.00003 0.00060 0.00146 0.00206 1.92278 R32 2.45115 -0.00023 -0.00022 -0.00148 -0.00170 2.44945 R33 2.67258 0.00127 0.00023 -0.00013 0.00015 2.67272 R34 2.61672 0.00066 0.00033 0.00020 0.00049 2.61722 R35 2.46381 0.00034 -0.00024 -0.00011 -0.00036 2.46345 R36 2.88178 0.00113 -0.00055 -0.00194 -0.00249 2.87929 R37 2.06928 0.00009 0.00022 0.00088 0.00110 2.07038 R38 2.06810 0.00030 0.00013 0.00078 0.00090 2.06901 R39 2.90201 -0.00061 -0.00007 -0.00053 -0.00059 2.90142 R40 2.07171 -0.00007 0.00033 -0.00009 0.00024 2.07196 R41 2.92429 0.00107 0.00132 0.00332 0.00462 2.92891 R42 2.07255 0.00019 0.00007 0.00057 0.00064 2.07319 R43 2.89062 -0.00144 0.00004 -0.00090 -0.00088 2.88974 R44 2.07869 0.00001 0.00010 0.00006 0.00016 2.07885 R45 2.06251 0.00025 -0.00013 0.00068 0.00055 2.06306 R46 2.06907 -0.00014 0.00005 -0.00066 -0.00061 2.06847 R47 2.60006 -0.00087 -0.00018 -0.00110 -0.00130 2.59876 R48 2.77477 0.00085 0.00064 0.00134 0.00202 2.77679 R49 2.04540 0.00011 0.00038 0.00040 0.00077 2.04618 A1 1.76442 -0.00020 -0.00053 -0.00232 -0.00285 1.76157 A2 1.74363 0.00240 0.00067 0.00088 0.00155 1.74518 A3 2.03437 -0.00174 -0.00001 -0.00052 -0.00053 2.03384 A4 1.86336 -0.00119 -0.00025 -0.00171 -0.00195 1.86141 A5 1.96257 0.00054 0.00006 0.00135 0.00140 1.96398 A6 2.06006 0.00023 0.00002 0.00160 0.00161 2.06167 A7 1.73172 0.00735 0.00063 0.00246 0.00308 1.73480 A8 1.83619 -0.00005 0.00041 0.00530 0.00571 1.84190 A9 1.98330 -0.00391 -0.00038 -0.00267 -0.00306 1.98024 A10 1.75973 -0.00232 -0.00035 -0.00474 -0.00511 1.75462 A11 2.08423 -0.00240 -0.00002 -0.00109 -0.00112 2.08311 A12 2.02736 0.00226 -0.00010 0.00145 0.00135 2.02871 A13 1.75415 0.00022 -0.00002 0.00168 0.00166 1.75581 A14 1.75538 -0.00007 -0.00027 -0.00023 -0.00050 1.75488 A15 2.00479 -0.00035 -0.00015 -0.00201 -0.00216 2.00263 A16 1.78871 0.00002 -0.00007 0.00190 0.00183 1.79054 A17 2.04022 0.00013 0.00024 -0.00013 0.00012 2.04033 A18 2.07139 0.00008 0.00019 -0.00066 -0.00048 2.07091 A19 2.26407 0.00709 -0.00297 -0.02202 -0.02499 2.23908 A20 2.31524 -0.00009 0.00113 -0.00039 0.00074 2.31598 A21 2.11241 -0.00587 -0.00085 -0.00392 -0.00477 2.10764 A22 1.99824 -0.00236 -0.00107 -0.00413 -0.00520 1.99304 A23 1.96530 0.00031 -0.00065 0.00210 0.00145 1.96676 A24 1.95040 0.00001 -0.00021 0.00006 -0.00015 1.95025 A25 1.94678 0.00018 -0.00032 0.00079 0.00047 1.94726 A26 1.89880 -0.00003 0.00017 -0.00075 -0.00058 1.89822 A27 1.92767 -0.00127 -0.00040 -0.00152 -0.00194 1.92573 A28 2.10234 -0.00133 -0.00017 -0.00115 -0.00092 2.10142 A29 1.98006 0.00098 0.00175 0.00425 0.00642 1.98648 A30 1.99864 0.00094 0.00032 0.00359 0.00443 2.00307 A31 2.25596 -0.00358 0.00002 0.00147 0.00129 2.25725 A32 2.19055 0.00350 0.00019 0.00344 0.00345 2.19400 A33 1.82689 0.00010 -0.00007 -0.00013 -0.00042 1.82647 A34 1.98422 -0.00005 -0.00084 -0.00439 -0.00513 1.97909 A35 2.06642 0.00034 0.00028 -0.00455 -0.00395 2.06248 A36 2.04669 -0.00009 -0.00042 -0.00292 -0.00288 2.04381 A37 2.14495 -0.00057 -0.00009 -0.00053 -0.00068 2.14427 A38 1.83325 0.00003 -0.00003 0.00038 0.00017 1.83342 A39 1.85918 0.00548 0.00197 0.00875 0.01073 1.86990 A40 1.91864 -0.00269 -0.00019 0.00132 0.00116 1.91980 A41 1.88584 -0.00054 0.00043 0.00260 0.00304 1.88888 A42 1.93159 -0.00143 -0.00174 -0.00362 -0.00540 1.92619 A43 1.95548 -0.00133 -0.00014 -0.00691 -0.00710 1.94838 A44 1.91182 0.00056 -0.00020 -0.00161 -0.00187 1.90995 A45 1.89165 0.00041 -0.00007 0.00403 0.00397 1.89561 A46 1.82868 0.00080 -0.00077 0.00113 0.00040 1.82908 A47 1.91716 -0.00016 0.00082 0.00317 0.00397 1.92113 A48 2.03755 -0.00266 -0.00166 -0.01003 -0.01167 2.02588 A49 1.86032 0.00114 0.00103 0.00187 0.00287 1.86319 A50 1.92702 0.00051 0.00068 0.00050 0.00117 1.92818 A51 1.91648 0.00030 -0.00091 0.00280 0.00190 1.91839 A52 1.85495 0.00029 0.00081 0.00464 0.00541 1.86036 A53 1.88232 0.00037 0.00086 0.00013 0.00099 1.88331 A54 1.96461 -0.00057 -0.00050 -0.00671 -0.00721 1.95740 A55 1.89696 0.00031 0.00153 0.00384 0.00530 1.90227 A56 1.94651 -0.00066 -0.00172 -0.00440 -0.00609 1.94042 A57 1.95401 -0.00018 0.00124 0.00029 0.00155 1.95556 A58 1.86231 -0.00030 0.00081 0.00067 0.00149 1.86379 A59 1.93821 0.00015 0.00013 -0.00036 -0.00024 1.93797 A60 1.77890 0.00034 -0.00079 0.00216 0.00129 1.78019 A61 1.95758 -0.00012 -0.00026 -0.00163 -0.00188 1.95569 A62 1.96551 0.00012 -0.00113 -0.00085 -0.00196 1.96355 A63 1.76972 -0.00015 0.00080 0.00536 0.00611 1.77583 A64 1.97170 0.00023 0.00019 0.00002 0.00022 1.97192 A65 1.92306 -0.00012 0.00000 -0.00187 -0.00186 1.92120 A66 1.95190 -0.00008 -0.00148 -0.00279 -0.00426 1.94764 A67 1.94111 0.00014 0.00051 0.00096 0.00148 1.94259 A68 1.90398 -0.00001 0.00003 -0.00130 -0.00128 1.90270 A69 2.00906 -0.00301 -0.00071 -0.00605 -0.00670 2.00236 A70 2.08194 0.00245 0.00025 0.00303 0.00333 2.08527 A71 2.19087 0.00055 0.00055 0.00271 0.00315 2.19402 A72 2.24449 -0.00213 -0.00054 -0.00292 -0.00337 2.24111 A73 1.87001 0.00109 0.00008 0.00084 0.00090 1.87091 A74 2.16863 0.00103 0.00047 0.00211 0.00249 2.17112 A75 2.11541 0.00022 0.00016 0.00054 0.00066 2.11607 A76 2.17871 0.00017 0.00011 -0.00003 0.00004 2.17875 A77 1.98898 -0.00039 -0.00020 -0.00040 -0.00062 1.98836 A78 1.91872 -0.00064 0.00004 -0.00033 -0.00042 1.91830 A79 2.27640 0.00124 -0.00014 0.00042 0.00036 2.27676 A80 2.08669 -0.00059 0.00001 0.00034 0.00038 2.08707 A81 1.97583 -0.00058 0.00005 -0.00023 -0.00044 1.97538 A82 2.10481 0.00022 -0.00039 -0.00020 -0.00077 2.10404 A83 2.20228 0.00037 0.00031 0.00128 0.00141 2.20369 D1 -3.08197 0.00074 0.00246 0.02777 0.03022 -3.05175 D2 1.29138 0.00139 0.00267 0.02991 0.03258 1.32397 D3 -0.94899 0.00032 0.00215 0.02750 0.02965 -0.91934 D4 -1.25083 -0.00274 -0.00555 -0.06303 -0.06858 -1.31941 D5 0.56449 -0.00055 -0.00509 -0.06338 -0.06847 0.49602 D6 2.85015 -0.00080 -0.00523 -0.06162 -0.06686 2.78329 D7 -3.05623 -0.00039 -0.00315 -0.01035 -0.01350 -3.06974 D8 1.39667 -0.00072 -0.00276 -0.00772 -0.01048 1.38619 D9 -0.83291 -0.00057 -0.00262 -0.00931 -0.01193 -0.84484 D10 -1.42344 -0.00133 0.00053 -0.03210 -0.03158 -1.45502 D11 0.39105 -0.00145 0.00040 -0.03510 -0.03467 0.35638 D12 2.62758 -0.00126 0.00038 -0.03099 -0.03063 2.59695 D13 3.10021 0.00273 0.00068 0.03483 0.03550 3.13572 D14 1.22307 0.00146 0.00019 0.02977 0.02996 1.25303 D15 -1.02044 0.00212 0.00064 0.03272 0.03336 -0.98709 D16 1.31829 -0.00341 0.00147 0.01933 0.02083 1.33912 D17 3.11195 0.00368 0.00213 0.02180 0.02392 3.13587 D18 -0.89146 0.00019 0.00174 0.01751 0.01924 -0.87223 D19 3.04510 -0.00031 -0.00100 -0.00722 -0.00822 3.03688 D20 1.21304 -0.00038 -0.00085 -0.00956 -0.01041 1.20263 D21 -1.03246 -0.00020 -0.00080 -0.00733 -0.00813 -1.04059 D22 1.47311 0.00045 0.00250 0.03027 0.03277 1.50588 D23 -3.00489 0.00044 0.00220 0.03095 0.03315 -2.97174 D24 -0.70859 0.00066 0.00257 0.03163 0.03420 -0.67439 D25 -2.85669 0.00075 0.00215 0.02848 0.03062 -2.82607 D26 1.62227 0.00053 0.00226 0.02631 0.02857 1.65083 D27 -0.65515 0.00028 0.00185 0.02526 0.02711 -0.62805 D28 2.79693 -0.00023 0.00149 0.02861 0.03010 2.82703 D29 0.70341 -0.00026 0.00252 0.02707 0.02957 0.73298 D30 -1.38217 0.00095 0.00262 0.02669 0.02933 -1.35283 D31 -1.16585 0.00016 0.00148 0.01742 0.01887 -1.14698 D32 -3.09800 0.00001 0.00139 0.01438 0.01580 -3.08219 D33 1.03719 -0.00003 0.00218 0.01521 0.01739 1.05457 D34 -2.57610 0.00203 -0.00179 -0.00044 -0.00220 -2.57830 D35 -0.38896 -0.00044 -0.00420 -0.00948 -0.01367 -0.40263 D36 1.68093 0.00053 -0.00342 -0.00668 -0.01010 1.67083 D37 2.10092 0.00022 0.00452 0.01829 0.02282 2.12375 D38 -0.02855 0.00056 0.00517 0.02197 0.02714 -0.00140 D39 -2.11792 0.00098 0.00631 0.02456 0.03086 -2.08706 D40 -0.35687 0.00024 0.00108 -0.01028 -0.00934 -0.36621 D41 2.83684 0.00044 -0.00093 -0.00420 -0.00526 2.83158 D42 -2.82183 -0.00105 -0.00448 -0.02152 -0.02587 -2.84770 D43 0.37187 -0.00085 -0.00649 -0.01544 -0.02179 0.35009 D44 0.82906 -0.00023 -0.00353 -0.02568 -0.02924 0.79982 D45 -1.22922 0.00014 -0.00149 -0.02370 -0.02521 -1.25442 D46 2.89172 0.00041 -0.00206 -0.01888 -0.02095 2.87077 D47 -2.48598 -0.00002 -0.00199 0.01638 0.01439 -2.47159 D48 1.73893 0.00035 0.00004 0.01836 0.01842 1.75735 D49 -0.42332 0.00062 -0.00053 0.02318 0.02268 -0.40064 D50 -0.13371 0.00054 0.00301 0.01620 0.01914 -0.11456 D51 2.99609 0.00041 0.00365 0.01826 0.02181 3.01790 D52 -3.12956 0.00001 0.00163 -0.01940 -0.01772 3.13590 D53 0.00023 -0.00013 0.00227 -0.01734 -0.01506 -0.01483 D54 -3.01147 0.00073 -0.00692 0.00433 -0.00268 -3.01415 D55 0.15333 0.00010 -0.00457 -0.03311 -0.03771 0.11561 D56 -0.00846 0.00048 -0.00575 0.03798 0.03222 0.02376 D57 -3.12684 -0.00015 -0.00339 0.00054 -0.00282 -3.12966 D58 -3.09683 -0.00003 -0.00259 -0.00908 -0.01176 -3.10859 D59 -0.01109 -0.00019 -0.00049 -0.01561 -0.01616 -0.02725 D60 0.67837 -0.00029 -0.00303 0.00972 0.00682 0.68519 D61 -2.51907 -0.00046 -0.00093 0.00319 0.00242 -2.51665 D62 -3.13181 -0.00006 -0.00025 0.00702 0.00676 -3.12505 D63 0.02343 0.00010 -0.00098 0.00465 0.00369 0.02712 D64 -0.61623 0.00037 0.00015 -0.01218 -0.01201 -0.62824 D65 2.53901 0.00053 -0.00058 -0.01455 -0.01508 2.52392 D66 3.11578 -0.00009 0.00468 0.01082 0.01555 3.13132 D67 0.03217 0.00024 0.00250 0.01786 0.02043 0.05260 D68 3.07117 0.00028 0.00035 0.00157 0.00193 3.07310 D69 -0.05772 -0.00014 -0.00278 -0.00774 -0.01049 -0.06821 D70 -0.01230 0.00052 -0.00496 0.02889 0.02395 0.01165 D71 -3.09604 0.00021 -0.00305 0.01991 0.01687 -3.07917 D72 0.01277 -0.00062 0.00662 -0.04134 -0.03473 -0.02195 D73 3.12962 0.00005 0.00410 -0.00144 0.00266 3.13228 D74 0.85140 0.00180 -0.00154 -0.01847 -0.01999 0.83141 D75 2.91412 0.00201 -0.00150 -0.01502 -0.01651 2.89761 D76 -1.20386 0.00099 -0.00291 -0.02249 -0.02542 -1.22928 D77 2.93653 0.00106 -0.00153 -0.01363 -0.01516 2.92137 D78 -1.28394 0.00127 -0.00148 -0.01018 -0.01168 -1.29561 D79 0.88127 0.00025 -0.00290 -0.01764 -0.02059 0.86068 D80 -1.20732 -0.00018 -0.00317 -0.02321 -0.02633 -1.23365 D81 0.85540 0.00003 -0.00312 -0.01976 -0.02285 0.83256 D82 3.02061 -0.00099 -0.00454 -0.02722 -0.03176 2.98885 D83 0.64340 0.00038 0.00187 -0.00587 -0.00400 0.63940 D84 2.73496 0.00031 0.00069 -0.00593 -0.00525 2.72971 D85 -1.41379 0.00036 0.00087 -0.00897 -0.00811 -1.42190 D86 2.73564 -0.00009 0.00030 -0.00588 -0.00558 2.73006 D87 -1.45599 -0.00017 -0.00088 -0.00594 -0.00683 -1.46281 D88 0.67845 -0.00011 -0.00070 -0.00899 -0.00969 0.66876 D89 -1.41980 -0.00014 0.00100 -0.01049 -0.00949 -1.42929 D90 0.67176 -0.00021 -0.00018 -0.01055 -0.01074 0.66102 D91 2.80619 -0.00016 -0.00001 -0.01360 -0.01360 2.79260 D92 -1.55329 -0.00011 -0.00505 -0.02739 -0.03244 -1.58573 D93 0.43102 -0.00035 -0.00403 -0.02535 -0.02940 0.40163 D94 2.53744 -0.00007 -0.00598 -0.02586 -0.03186 2.50558 D95 2.63132 -0.00034 -0.00416 -0.02996 -0.03409 2.59723 D96 -1.66755 -0.00058 -0.00315 -0.02793 -0.03105 -1.69860 D97 0.43887 -0.00030 -0.00510 -0.02844 -0.03351 0.40536 D98 0.49377 0.00017 -0.00447 -0.02680 -0.03130 0.46247 D99 2.47808 -0.00008 -0.00345 -0.02477 -0.02825 2.44983 D100 -1.69868 0.00021 -0.00540 -0.02528 -0.03072 -1.72940 D101 1.41267 0.00006 0.00278 0.02068 0.02344 1.43611 D102 -0.69290 -0.00008 0.00279 0.01884 0.02163 -0.67127 D103 -2.82644 -0.00011 0.00343 0.02182 0.02524 -2.80119 D104 -0.63876 0.00022 0.00144 0.01912 0.02054 -0.61822 D105 -2.74433 0.00008 0.00145 0.01728 0.01873 -2.72560 D106 1.40532 0.00006 0.00209 0.02026 0.02234 1.42766 D107 -2.73964 0.00011 0.00279 0.02016 0.02295 -2.71669 D108 1.43798 -0.00003 0.00281 0.01832 0.02114 1.45912 D109 -0.69556 -0.00006 0.00344 0.02131 0.02475 -0.67080 D110 0.00741 -0.00024 0.00155 -0.00634 -0.00480 0.00261 D111 3.09838 0.00011 -0.00013 0.00152 0.00140 3.09978 D112 3.13784 -0.00039 0.00214 -0.00443 -0.00232 3.13553 D113 -0.05437 -0.00005 0.00046 0.00343 0.00389 -0.05048 D114 0.01784 -0.00006 -0.00398 -0.00240 -0.00637 0.01147 D115 -3.06123 -0.00041 -0.00192 -0.01208 -0.01401 -3.07523 D116 -3.13700 0.00038 -0.00072 0.00731 0.00658 -3.13042 D117 0.06713 0.00003 0.00134 -0.00238 -0.00106 0.06607 Item Value Threshold Converged? Maximum Force 0.007349 0.002500 NO RMS Force 0.001349 0.001667 YES Maximum Displacement 0.270443 0.010000 NO RMS Displacement 0.053789 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.920937 0.000000 3 P 2.976434 5.074672 0.000000 4 O 1.621124 1.624722 3.493520 0.000000 5 O 1.607823 4.090154 1.641531 2.490308 0.000000 6 O 3.461960 1.595648 5.303770 2.456089 4.651275 7 O 1.603455 3.403088 3.266564 2.470037 2.575576 8 O 3.117626 1.621889 5.882090 2.584879 4.599062 9 O 4.091202 6.195815 1.602165 4.590861 2.495834 10 O 3.416339 4.530106 1.597023 3.145358 2.490955 11 O 8.078491 6.271846 9.240262 7.208059 9.111825 12 O 5.226883 4.263905 6.443318 4.731022 6.259064 13 O 1.470704 3.480319 4.142250 2.630769 2.561247 14 O 4.086418 1.469098 5.858572 2.588122 4.966750 15 O 3.577315 5.818048 1.472716 4.350853 2.624341 16 O 7.018385 8.235938 8.435298 8.023961 7.956429 17 N 3.782136 4.349282 6.453651 4.488785 5.267434 18 N 6.173881 5.955355 7.464018 6.236753 7.254583 19 N 4.401494 4.436864 6.475115 4.713137 5.769128 20 N 5.165546 6.173622 7.170882 6.091707 6.365852 21 N 7.282563 7.742777 8.391698 7.769869 8.238825 22 C 4.833493 2.646903 6.716030 3.856713 6.090814 23 C 6.357062 5.533792 7.604099 6.044832 7.435821 24 C 5.638351 3.893272 7.035983 4.770119 6.730386 25 C 7.026796 5.179583 8.548516 6.218925 8.208054 26 C 7.085591 5.740167 8.701135 6.611429 8.333519 27 C 4.300068 4.929118 6.572528 5.005942 5.670591 28 C 5.416437 5.555226 7.035387 5.743337 6.603302 29 C 6.104500 7.088852 7.710806 6.977542 7.168004 30 C 6.199197 6.765434 7.645868 6.787410 7.273629 31 C 7.222220 7.295123 8.250609 7.446200 8.183039 32 H 2.190759 4.295663 3.572563 3.373903 2.954204 33 H 3.339361 2.190177 6.132929 2.920436 4.707070 34 H 4.236423 5.185778 2.153312 3.929915 3.358497 35 H 4.468214 6.857993 2.160208 5.234470 2.890885 36 H 8.236429 6.225623 9.297727 7.204566 9.200349 37 H 3.159980 3.372839 5.992857 3.626037 4.736339 38 H 3.923597 4.971267 6.537243 4.895117 5.273096 39 H 3.729006 3.514114 5.791050 3.811328 5.099806 40 H 5.420576 2.793674 7.256164 4.210122 6.608940 41 H 5.002391 3.023022 7.221318 4.276688 6.426358 42 H 7.108959 6.339237 8.002015 6.759430 8.038670 43 H 5.896462 4.092616 6.906770 4.851645 6.786443 44 H 7.363345 5.208695 9.125742 6.465245 8.631945 45 H 8.146461 6.820984 9.691529 7.698905 9.378527 46 H 6.789629 5.484190 8.722913 6.425582 8.164074 47 H 8.058184 7.995071 8.866586 8.171090 8.940734 6 7 8 9 10 6 O 0.000000 7 O 3.164025 0.000000 8 O 2.474412 3.603513 0.000000 9 O 6.678908 4.723958 6.979619 0.000000 10 O 4.718069 3.716069 5.712544 2.496577 0.000000 11 O 4.840067 7.160774 6.831408 10.734855 8.432721 12 O 2.676566 4.097068 4.767566 8.011412 5.972359 13 O 4.284477 2.637680 3.001807 4.956325 4.758483 14 O 2.646228 4.773710 2.625925 6.763402 5.032234 15 O 5.697069 3.222562 6.490491 2.621274 2.641031 16 O 7.449266 5.785750 7.543117 9.742263 9.230761 17 N 4.235319 3.377657 3.190846 7.689707 6.931480 18 N 4.523889 4.740400 5.946379 9.059914 7.430980 19 N 3.480501 3.256296 3.934102 7.974955 6.668115 20 N 5.601686 4.156447 5.316873 8.494262 7.847635 21 N 6.475735 5.759910 7.498809 9.916703 8.719555 22 C 1.447998 4.401405 3.127610 8.111620 6.064190 23 C 3.973842 5.080088 5.778765 9.198090 7.264888 24 C 2.391324 4.847821 4.523374 8.521919 6.322412 25 C 3.775602 6.175105 5.540081 10.053147 7.866222 26 C 4.282630 6.009056 5.799108 10.268596 8.276994 27 C 4.368833 3.364500 4.082586 7.947904 7.052514 28 C 4.360373 4.028324 5.253751 8.588823 7.229528 29 C 6.260765 4.841732 6.427785 9.096436 8.368097 30 C 5.662451 4.767581 6.349528 9.148433 8.058610 31 C 5.878173 5.696212 7.257034 9.826405 8.341148 32 H 4.020527 0.973891 4.258451 4.954880 4.337530 33 H 3.365528 4.161653 0.973718 7.050592 6.037021 34 H 5.140271 4.257952 6.443389 2.965601 0.972044 35 H 7.326863 5.042028 7.480833 0.972351 3.370186 36 H 4.906001 7.456141 6.946769 10.729470 8.345946 37 H 3.443247 3.012390 2.186028 7.215196 6.305901 38 H 5.056614 3.716725 3.766181 7.638159 7.210433 39 H 2.490773 2.653504 3.268345 7.301872 5.822741 40 H 2.093330 5.236699 3.417655 8.547683 6.437603 41 H 2.070529 4.541952 2.901727 8.626416 6.767699 42 H 4.748153 5.780963 6.748925 9.587208 7.586351 43 H 2.711679 5.200928 5.052875 8.332443 5.982992 44 H 4.026534 6.693785 5.429021 10.581816 8.415745 45 H 5.365420 7.015502 6.848201 11.270835 9.268973 46 H 4.184024 5.796728 5.248267 10.269543 8.424123 47 H 6.499704 6.523535 8.093312 10.440806 8.847306 11 12 13 14 15 11 O 0.000000 12 O 3.144668 0.000000 13 O 8.937626 6.155539 0.000000 14 O 6.661939 5.228606 4.570600 0.000000 15 O 9.158774 6.242500 4.714591 6.806534 0.000000 16 O 8.868027 6.470476 6.994714 9.684676 7.560772 17 N 7.578398 5.021152 3.304422 5.692664 6.419192 18 N 4.352786 2.334869 6.846742 7.151854 6.875673 19 N 5.618561 3.006644 4.695320 5.805669 6.168542 20 N 7.898081 5.299972 4.984686 7.604791 6.647159 21 N 6.409265 4.528462 7.769737 9.068143 7.499626 22 C 3.737848 2.421421 5.486351 3.282210 7.016007 23 C 2.938438 1.430779 7.157421 6.521783 7.210439 24 C 2.464888 1.433203 6.500965 4.523377 7.101552 25 C 1.421225 2.392664 7.749678 5.701602 8.530767 26 C 2.369323 2.350887 7.705073 6.556222 8.468371 27 C 7.005909 4.376911 4.202903 6.343799 6.256949 28 C 5.373908 2.939977 5.871318 6.887241 6.476561 29 C 7.796805 5.338466 6.154601 8.525732 6.957526 30 C 6.501335 4.212821 6.535095 8.146965 6.884465 31 C 5.204715 3.591731 7.880323 8.517077 7.451828 32 H 7.719478 4.592908 2.865183 5.693036 3.210967 33 H 7.748063 5.736431 2.879744 2.833188 6.871561 34 H 8.354362 6.025389 5.629437 5.656536 2.770453 35 H 11.399069 8.562617 5.156287 7.523033 2.756378 36 H 0.970221 3.622404 9.141126 6.410429 9.338333 37 H 7.223715 4.704083 2.753655 4.690909 6.159168 38 H 8.577875 5.943145 3.151480 6.284970 6.495693 39 H 5.245933 2.444899 4.227961 4.881742 5.639529 40 H 3.942037 3.361369 6.026451 2.902006 7.721089 41 H 4.104017 2.789066 5.398671 3.804137 7.453274 42 H 2.806589 2.079931 8.026724 7.245228 7.517471 43 H 2.553154 2.055365 6.913834 4.485003 7.048019 44 H 2.086279 3.287353 7.942678 5.556584 9.235659 45 H 2.490167 3.299567 8.750976 7.591566 9.380910 46 H 3.312155 2.780515 7.214124 6.376409 8.535259 47 H 5.053978 3.986055 8.814157 9.133351 8.034262 16 17 18 19 20 16 O 0.000000 17 N 4.604020 0.000000 18 N 4.597099 4.815863 0.000000 19 N 4.104572 2.345071 2.484899 0.000000 20 N 2.296634 2.307957 4.084282 2.407938 0.000000 21 N 3.064673 5.463775 2.253228 3.590847 3.762926 22 C 7.719949 4.716805 4.289561 3.636755 5.956703 23 C 6.007822 5.433420 1.444173 3.153177 5.223352 24 C 7.645058 5.534573 3.535583 3.844674 6.248856 25 C 7.971237 6.257746 3.693478 4.444277 6.763701 26 C 6.700976 5.688728 2.528277 3.645573 5.746851 27 C 3.478122 1.375473 3.667728 1.409204 1.296192 28 C 3.593145 3.574588 1.374500 1.385444 2.724811 29 C 1.218947 3.633207 3.604829 2.887021 1.414345 30 C 2.385617 4.100784 2.213156 2.441981 2.417680 31 C 4.270287 5.752768 1.394983 3.553628 4.490096 32 H 5.061935 3.256085 4.767684 3.266269 3.600991 33 H 8.111688 3.589659 6.870859 4.747967 5.840720 34 H 9.502908 7.563118 7.483457 7.038110 8.288493 35 H 9.635133 7.855718 9.401710 8.263614 8.511842 36 H 9.675110 8.071922 5.162519 6.239721 8.586547 37 H 5.486878 1.014270 4.981940 2.540525 3.209729 38 H 4.633787 1.012163 5.637191 3.224734 2.456410 39 H 4.989136 2.589570 2.776222 1.017489 3.231932 40 H 8.781714 5.537567 5.317137 4.686360 6.959317 41 H 7.165955 4.056299 4.099993 3.116181 5.333047 42 H 6.586327 6.460194 2.049543 4.151751 6.083165 43 H 8.494878 6.389948 4.311258 4.764621 7.142777 44 H 8.528845 6.408962 4.532495 4.887326 7.160761 45 H 7.067873 6.567196 3.025414 4.502271 6.392445 46 H 6.216294 4.908947 2.669915 3.086611 5.077584 47 H 5.192927 6.795489 2.157327 4.542621 5.569647 21 22 23 24 25 21 N 0.000000 22 C 6.416502 0.000000 23 C 3.628650 3.445371 0.000000 24 C 5.783813 1.523655 2.350848 0.000000 25 C 5.855125 2.550404 2.377351 1.549910 0.000000 26 C 4.506042 3.275910 1.535365 2.392894 1.529183 27 C 4.094188 4.726920 4.530658 5.171135 5.788671 28 C 2.259771 4.359345 2.547760 4.072937 4.438496 29 C 2.591895 6.502870 4.959143 6.468385 6.837756 30 C 1.384971 5.730134 3.627227 5.412084 5.674167 31 C 1.303604 5.673267 2.526499 4.813041 4.800497 32 H 5.397799 5.148572 5.368876 5.510530 6.733441 33 H 8.326304 4.030951 6.747446 5.463038 6.457275 34 H 8.756547 6.390717 7.268106 6.428049 7.941048 35 H 10.054361 8.764099 9.674677 9.174214 10.682810 36 H 7.278996 3.824425 3.721906 2.679830 1.961668 37 H 5.990885 4.031014 5.348399 5.029547 5.887411 38 H 6.011484 5.659067 6.359084 6.503165 7.265659 39 H 4.283660 2.842478 3.044738 3.171040 4.064138 40 H 7.473988 1.095598 4.348414 2.164156 2.917341 41 H 6.081316 1.094872 3.480162 2.179524 2.727394 42 H 3.881535 4.244075 1.096433 2.908051 2.799438 43 H 6.535165 2.147815 3.068404 1.097087 2.198725 44 H 6.631452 2.612501 3.346145 2.211957 1.100082 45 H 4.659483 4.311171 2.204122 3.349741 2.181495 46 H 4.453702 3.196506 2.170084 2.820522 2.180061 47 H 2.131105 6.196663 2.801209 5.122931 4.949248 26 27 28 29 30 26 C 0.000000 27 C 4.966015 0.000000 28 C 3.325821 2.335736 0.000000 29 C 5.630778 2.381129 2.458748 0.000000 30 C 4.410208 2.726645 1.375207 1.469415 0.000000 31 C 3.516833 4.458779 2.192042 3.579100 2.134236 32 H 6.363350 3.083318 3.901800 4.237002 4.370922 33 H 6.736571 4.683296 6.102053 7.053213 7.121984 34 H 8.366047 7.536709 7.436108 8.664724 8.238812 35 H 10.784824 8.098039 8.845904 9.095419 9.274160 36 H 3.225328 7.616356 6.126362 8.574241 7.313307 37 H 5.564193 2.081514 3.902859 4.446434 4.686575 38 H 6.674847 2.010171 4.332993 3.863185 4.628372 39 H 3.605586 2.091651 2.058920 3.786191 3.267876 40 H 3.971488 5.704187 5.437804 7.563003 6.807379 41 H 3.060484 4.106907 3.961510 5.952043 5.285929 42 H 2.176540 5.497126 3.362706 5.641188 4.222471 43 H 3.281298 6.067974 4.949869 7.338126 6.255709 44 H 2.199155 6.124084 5.087723 7.378520 6.331493 45 H 1.091723 5.758324 3.964011 6.101260 4.823063 46 H 1.094585 4.271976 3.012776 5.121229 4.091556 47 H 3.747915 5.523141 3.221120 4.609343 3.192663 31 32 33 34 35 31 C 0.000000 32 H 5.542403 0.000000 33 H 8.157691 4.759257 0.000000 34 H 8.305725 4.829893 6.849501 0.000000 35 H 10.082369 5.092788 7.518196 3.787440 0.000000 36 H 6.073326 8.103907 7.823473 8.249126 11.453249 37 H 6.083861 3.178033 2.632063 6.980834 7.483914 38 H 6.456733 3.419460 3.949685 7.892819 7.692671 39 H 4.019960 2.949665 4.154559 6.206468 7.683707 40 H 6.685646 6.050252 4.176858 6.774942 9.265941 41 H 5.474073 5.158330 3.795386 7.166580 9.200222 42 H 2.612015 6.056176 7.721598 7.449662 10.076920 43 H 5.494017 5.943710 5.944669 5.979239 9.056948 44 H 5.668602 7.289675 6.272468 8.575649 11.230772 45 H 3.637606 7.308800 7.772137 9.302926 11.773451 46 H 3.728718 6.098951 6.141295 8.630994 10.741396 47 H 1.082792 6.424551 9.021351 8.706221 10.729100 36 37 38 39 40 36 H 0.000000 37 H 7.611945 0.000000 38 H 9.067521 1.706861 0.000000 39 H 5.743270 2.382543 3.498260 0.000000 40 H 3.785608 4.764011 6.445504 3.898621 0.000000 41 H 4.365192 3.466444 5.031233 2.536855 1.788077 42 H 3.587602 6.381340 7.358177 4.031060 5.045043 43 H 2.426115 5.808843 7.321082 3.999337 2.420353 44 H 2.344373 5.982114 7.416659 4.518541 2.661378 45 H 3.432616 6.531006 7.532425 4.599548 4.907619 46 H 4.078184 4.845864 5.891236 3.200581 3.934474 47 H 5.926853 7.072145 7.522256 4.903363 7.142063 41 42 43 44 45 41 H 0.000000 42 H 4.440004 0.000000 43 H 3.068731 3.311326 0.000000 44 H 2.604181 3.863962 2.825209 0.000000 45 H 4.073262 2.436250 4.102143 2.713881 0.000000 46 H 2.625328 3.059762 3.863538 2.441652 1.780094 47 H 6.104382 2.452826 5.672079 5.880811 3.630789 46 47 46 H 0.000000 47 H 4.204235 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.572035 0.459219 0.784054 2 15 0 -1.412836 -2.165091 1.332805 3 15 0 -4.135749 0.837924 -1.720051 4 8 0 -2.454033 -1.148265 0.610521 5 8 0 -3.879259 0.766190 -0.100270 6 8 0 -0.159050 -1.987115 0.362014 7 8 0 -1.308713 0.926424 -0.085891 8 8 0 -0.882130 -1.380485 2.649342 9 8 0 -5.725398 1.034091 -1.758339 10 8 0 -3.965370 -0.700993 -2.111443 11 8 0 3.877392 -3.762564 -1.633272 12 8 0 1.904259 -1.349240 -1.219086 13 8 0 -2.691246 0.964423 2.160109 14 8 0 -1.966070 -3.507641 1.555832 15 8 0 -3.323277 1.841044 -2.428947 16 8 0 2.959616 4.774211 0.585530 17 7 0 0.528637 1.481207 2.693484 18 7 0 3.298019 0.521782 -1.127846 19 7 0 1.812507 0.841306 0.838339 20 7 0 1.777112 3.111599 1.640014 21 7 0 4.051140 2.636692 -1.320201 22 6 0 1.071729 -2.711325 0.601600 23 6 0 3.257161 -0.903859 -1.354808 24 6 0 1.869113 -2.683287 -0.696444 25 6 0 3.342714 -3.115314 -0.486508 26 6 0 4.055247 -1.767513 -0.367637 27 6 0 1.384539 1.877392 1.692286 28 6 0 2.705245 1.262967 -0.133605 29 6 0 2.664868 3.593189 0.649897 30 6 0 3.170168 2.551500 -0.254943 31 6 0 4.092648 1.434271 -1.822041 32 1 0 -1.145882 1.886466 -0.069457 33 1 0 -1.533895 -1.377151 3.372749 34 1 0 -3.806526 -0.811996 -3.063975 35 1 0 -5.974497 1.971219 -1.686178 36 1 0 3.405875 -4.599851 -1.767251 37 1 0 0.003517 0.617674 2.608032 38 1 0 0.022365 2.244494 3.124244 39 1 0 1.136225 0.130240 0.569432 40 1 0 0.848478 -3.744541 0.889625 41 1 0 1.608644 -2.214076 1.415977 42 1 0 3.607190 -1.070767 -2.380375 43 1 0 1.370275 -3.322166 -1.435764 44 1 0 3.466642 -3.737782 0.412022 45 1 0 5.112191 -1.847422 -0.629063 46 1 0 3.967988 -1.359470 0.644293 47 1 0 4.674444 1.117479 -2.678543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1530697 0.0923753 0.0759121 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4258.5105542211 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65352078 A.U. after 18 cycles Convg = 0.3337D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010427967 RMS 0.001334274 Step number 18 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 2.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00358 0.00527 0.00778 0.00871 0.01367 Eigenvalues --- 0.01748 0.02049 0.02241 0.02316 0.02466 Eigenvalues --- 0.02519 0.02747 0.02817 0.03004 0.03074 Eigenvalues --- 0.03207 0.03331 0.03548 0.03674 0.03765 Eigenvalues --- 0.04264 0.04492 0.04858 0.04996 0.05197 Eigenvalues --- 0.05262 0.05337 0.05446 0.05485 0.05501 Eigenvalues --- 0.05523 0.05589 0.05855 0.05911 0.06058 Eigenvalues --- 0.06501 0.06927 0.07413 0.07494 0.08284 Eigenvalues --- 0.09238 0.11336 0.11656 0.11955 0.12085 Eigenvalues --- 0.13174 0.13727 0.13836 0.14241 0.14580 Eigenvalues --- 0.14690 0.15198 0.15575 0.15809 0.15998 Eigenvalues --- 0.16001 0.16006 0.16021 0.16156 0.16247 Eigenvalues --- 0.17114 0.17249 0.17845 0.18339 0.20122 Eigenvalues --- 0.20219 0.20830 0.21426 0.21559 0.21704 Eigenvalues --- 0.21765 0.23489 0.23713 0.23817 0.24252 Eigenvalues --- 0.24839 0.24961 0.25002 0.25020 0.25040 Eigenvalues --- 0.25659 0.25792 0.27461 0.27520 0.28316 Eigenvalues --- 0.33899 0.34050 0.34215 0.34272 0.34275 Eigenvalues --- 0.34359 0.34462 0.34503 0.37419 0.38707 Eigenvalues --- 0.39527 0.40072 0.41605 0.44052 0.44943 Eigenvalues --- 0.46703 0.50266 0.51086 0.51614 0.53133 Eigenvalues --- 0.54591 0.55756 0.56321 0.59498 0.59914 Eigenvalues --- 0.60928 0.60943 0.61944 0.64441 0.67300 Eigenvalues --- 0.73673 0.76799 0.76834 0.77166 0.79662 Eigenvalues --- 0.87212 0.91591 0.92854 0.93683 0.95474 Eigenvalues --- 0.95934 0.98063 0.98372 0.99956 1.00049 Eigenvalues --- 1.00134 1.02752 1.15395 34.26529 58.15178 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.248 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.40602 -0.27785 -0.22229 0.09412 Cosine: 0.786 > 0.710 Length: 1.177 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.07356815 RMS(Int)= 0.00228061 Iteration 2 RMS(Cart)= 0.00444650 RMS(Int)= 0.00012701 Iteration 3 RMS(Cart)= 0.00001459 RMS(Int)= 0.00012693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06348 0.00244 0.00233 0.00834 0.01067 3.07415 R2 3.03835 0.00149 -0.00030 0.00238 0.00208 3.04043 R3 3.03009 0.00000 -0.00154 0.00098 -0.00056 3.02953 R4 2.77923 0.00062 0.00022 0.00103 0.00125 2.78048 R5 3.07028 0.00530 0.00134 0.00758 0.00892 3.07920 R6 3.01534 0.00259 -0.00100 0.00219 0.00119 3.01653 R7 3.06493 -0.00073 -0.00342 -0.00241 -0.00583 3.05909 R8 2.77619 0.00033 0.00046 0.00090 0.00135 2.77755 R9 3.10204 -0.00082 -0.00245 -0.00124 -0.00369 3.09835 R10 3.02765 0.00077 -0.00161 0.00049 -0.00113 3.02653 R11 3.01794 0.00130 -0.00097 0.00200 0.00104 3.01897 R12 2.78303 0.00041 0.00045 0.00123 0.00168 2.78471 R13 2.73632 0.00132 -0.00544 -0.00622 -0.01166 2.72466 R14 1.84039 0.00055 0.00043 0.00261 0.00305 1.84343 R15 1.84006 0.00038 -0.00014 0.00149 0.00135 1.84141 R16 1.83748 0.00033 0.00023 0.00167 0.00189 1.83937 R17 1.83690 0.00027 0.00035 0.00175 0.00211 1.83900 R18 2.68573 -0.00027 -0.00129 -0.00195 -0.00325 2.68248 R19 1.83345 0.00001 0.00006 -0.00004 0.00002 1.83347 R20 2.70378 0.00128 0.00030 0.00010 0.00042 2.70420 R21 2.70836 0.00042 -0.00095 -0.00126 -0.00235 2.70601 R22 2.30348 -0.00002 -0.00034 -0.00070 -0.00104 2.30244 R23 2.59927 -0.00365 0.00057 -0.00054 0.00003 2.59930 R24 1.91669 -0.00201 0.00016 -0.00003 0.00013 1.91682 R25 1.91271 -0.00099 0.00003 -0.00030 -0.00027 1.91244 R26 2.72909 -0.00022 -0.00106 -0.00059 -0.00165 2.72744 R27 2.59743 -0.00081 -0.00040 0.00022 -0.00013 2.59730 R28 2.63614 0.00028 0.00069 0.00165 0.00242 2.63855 R29 2.66301 -0.00184 0.00131 0.00308 0.00434 2.66735 R30 2.61811 -0.00230 0.00055 0.00006 0.00055 2.61866 R31 1.92278 -0.00079 0.00044 0.00073 0.00117 1.92394 R32 2.44945 -0.00008 -0.00072 -0.00132 -0.00203 2.44742 R33 2.67272 0.00065 0.00014 0.00249 0.00269 2.67541 R34 2.61722 0.00012 0.00039 0.00140 0.00171 2.61893 R35 2.46345 -0.00007 -0.00027 -0.00072 -0.00098 2.46248 R36 2.87929 0.00191 -0.00144 0.00085 -0.00059 2.87870 R37 2.07038 -0.00019 0.00062 0.00018 0.00080 2.07118 R38 2.06901 0.00032 0.00047 0.00132 0.00180 2.07080 R39 2.90142 -0.00042 -0.00012 -0.00079 -0.00076 2.90066 R40 2.07196 -0.00011 0.00022 -0.00011 0.00011 2.07207 R41 2.92891 0.00054 0.00361 0.00520 0.00871 2.93761 R42 2.07319 0.00011 0.00035 0.00070 0.00105 2.07425 R43 2.88974 -0.00141 -0.00015 -0.00105 -0.00113 2.88861 R44 2.07885 0.00000 0.00011 0.00014 0.00025 2.07910 R45 2.06306 0.00012 0.00021 0.00056 0.00077 2.06383 R46 2.06847 0.00004 -0.00027 -0.00030 -0.00057 2.06790 R47 2.59876 0.00012 -0.00062 -0.00088 -0.00156 2.59720 R48 2.77679 -0.00004 0.00122 0.00239 0.00366 2.78045 R49 2.04618 -0.00017 0.00026 0.00075 0.00101 2.04719 A1 1.76157 0.00025 -0.00097 0.00010 -0.00087 1.76071 A2 1.74518 0.00182 0.00265 -0.00081 0.00183 1.74701 A3 2.03384 -0.00170 -0.00096 -0.00258 -0.00354 2.03030 A4 1.86141 -0.00102 -0.00139 -0.00324 -0.00462 1.85678 A5 1.96398 0.00038 0.00054 0.00387 0.00441 1.96839 A6 2.06167 0.00034 0.00006 0.00184 0.00190 2.06357 A7 1.73480 0.00583 0.00311 0.00037 0.00348 1.73828 A8 1.84190 0.00009 0.00202 -0.00001 0.00202 1.84392 A9 1.98024 -0.00334 -0.00264 -0.00112 -0.00377 1.97646 A10 1.75462 -0.00089 -0.00185 -0.00519 -0.00705 1.74757 A11 2.08311 -0.00244 -0.00134 0.00034 -0.00100 2.08211 A12 2.02871 0.00165 0.00135 0.00474 0.00610 2.03481 A13 1.75581 0.00014 0.00119 0.00098 0.00217 1.75798 A14 1.75488 0.00024 0.00011 0.00023 0.00034 1.75522 A15 2.00263 -0.00038 -0.00123 -0.00319 -0.00442 1.99821 A16 1.79054 0.00000 0.00069 0.00085 0.00153 1.79207 A17 2.04033 0.00007 -0.00004 0.00101 0.00097 2.04130 A18 2.07091 -0.00001 -0.00037 0.00036 -0.00001 2.07091 A19 2.23908 0.01043 -0.00550 -0.00527 -0.01077 2.22831 A20 2.31598 -0.00109 0.00109 -0.00378 -0.00268 2.31330 A21 2.10764 -0.00490 -0.00092 -0.00742 -0.00835 2.09930 A22 1.99304 -0.00162 -0.00358 -0.00874 -0.01233 1.98071 A23 1.96676 0.00054 0.00079 0.00257 0.00336 1.97011 A24 1.95025 -0.00001 0.00052 -0.00167 -0.00115 1.94909 A25 1.94726 0.00010 0.00099 -0.00070 0.00029 1.94754 A26 1.89822 0.00016 -0.00030 0.00129 0.00099 1.89922 A27 1.92573 -0.00056 -0.00094 -0.00185 -0.00378 1.92195 A28 2.10142 -0.00054 0.00157 0.00353 0.00479 2.10621 A29 1.98648 0.00024 0.00664 0.00300 0.00932 1.99580 A30 2.00307 0.00085 0.00518 0.00767 0.01248 2.01555 A31 2.25725 -0.00105 -0.00033 -0.00367 -0.00443 2.25282 A32 2.19400 0.00092 0.00309 0.00521 0.00791 2.20190 A33 1.82647 0.00008 -0.00013 -0.00015 -0.00057 1.82591 A34 1.97909 0.00049 -0.00101 -0.00122 -0.00225 1.97684 A35 2.06248 0.00027 0.00121 0.00091 0.00246 2.06494 A36 2.04381 -0.00019 0.00032 -0.00327 -0.00255 2.04126 A37 2.14427 -0.00044 -0.00037 -0.00001 -0.00044 2.14383 A38 1.83342 -0.00002 0.00032 0.00090 0.00108 1.83450 A39 1.86990 0.00378 0.00253 0.00641 0.00895 1.87885 A40 1.91980 -0.00274 0.00108 0.00028 0.00136 1.92116 A41 1.88888 0.00025 0.00236 0.00192 0.00432 1.89321 A42 1.92619 -0.00152 -0.00176 -0.00040 -0.00221 1.92398 A43 1.94838 -0.00001 -0.00322 -0.00556 -0.00881 1.93957 A44 1.90995 0.00026 -0.00076 -0.00239 -0.00322 1.90673 A45 1.89561 0.00140 0.00094 0.00090 0.00193 1.89754 A46 1.82908 0.00052 -0.00121 -0.00419 -0.00569 1.82339 A47 1.92113 -0.00094 0.00252 0.00060 0.00316 1.92429 A48 2.02588 -0.00192 -0.00401 -0.00066 -0.00454 2.02134 A49 1.86319 0.00003 0.00083 0.00063 0.00141 1.86460 A50 1.92818 0.00091 0.00126 0.00273 0.00401 1.93219 A51 1.91839 0.00075 -0.00061 -0.00270 -0.00313 1.91526 A52 1.86036 -0.00064 0.00311 -0.00032 0.00229 1.86265 A53 1.88331 0.00070 0.00085 0.00251 0.00351 1.88682 A54 1.95740 0.00091 -0.00099 0.00032 -0.00046 1.95694 A55 1.90227 -0.00086 0.00260 0.00622 0.00867 1.91094 A56 1.94042 -0.00082 -0.00489 -0.00616 -0.01096 1.92946 A57 1.95556 -0.00035 0.00065 0.00087 0.00161 1.95717 A58 1.86379 -0.00090 0.00142 0.00052 0.00206 1.86586 A59 1.93797 0.00036 -0.00027 0.00200 0.00165 1.93961 A60 1.78019 0.00119 0.00128 -0.00100 -0.00019 1.78000 A61 1.95569 -0.00044 -0.00116 -0.00282 -0.00383 1.95187 A62 1.96355 0.00017 -0.00173 0.00035 -0.00122 1.96234 A63 1.77583 -0.00045 0.00284 -0.00205 0.00048 1.77631 A64 1.97192 0.00019 0.00030 0.00189 0.00232 1.97424 A65 1.92120 0.00001 -0.00056 -0.00240 -0.00291 1.91828 A66 1.94764 -0.00018 -0.00292 -0.00078 -0.00358 1.94406 A67 1.94259 0.00046 0.00109 0.00169 0.00283 1.94542 A68 1.90270 -0.00003 -0.00054 0.00145 0.00086 1.90356 A69 2.00236 -0.00138 -0.00327 -0.00370 -0.00690 1.99546 A70 2.08527 0.00105 0.00229 0.00302 0.00538 2.09065 A71 2.19402 0.00032 0.00084 0.00061 0.00129 2.19530 A72 2.24111 -0.00048 -0.00111 -0.00226 -0.00326 2.23785 A73 1.87091 0.00022 0.00053 0.00085 0.00144 1.87235 A74 2.17112 0.00026 0.00059 0.00141 0.00183 2.17296 A75 2.11607 0.00019 0.00026 0.00014 0.00021 2.11628 A76 2.17875 0.00020 -0.00030 0.00007 -0.00041 2.17834 A77 1.98836 -0.00039 0.00007 -0.00022 -0.00031 1.98805 A78 1.91830 -0.00016 -0.00035 -0.00058 -0.00103 1.91727 A79 2.27676 0.00040 0.00052 0.00036 0.00099 2.27774 A80 2.08707 -0.00023 0.00003 0.00008 0.00012 2.08720 A81 1.97538 -0.00008 -0.00039 -0.00031 -0.00082 1.97456 A82 2.10404 0.00010 -0.00009 -0.00065 -0.00093 2.10311 A83 2.20369 -0.00001 0.00075 0.00117 0.00173 2.20542 D1 -3.05175 0.00027 0.00848 0.02526 0.03374 -3.01801 D2 1.32397 0.00079 0.00946 0.02886 0.03832 1.36229 D3 -0.91934 -0.00000 0.00793 0.02875 0.03668 -0.88266 D4 -1.31941 -0.00252 -0.02427 -0.07366 -0.09794 -1.41734 D5 0.49602 -0.00075 -0.02214 -0.07539 -0.09753 0.39849 D6 2.78329 -0.00083 -0.02277 -0.07266 -0.09543 2.68785 D7 -3.06974 -0.00014 -0.01235 -0.02066 -0.03302 -3.10276 D8 1.38619 -0.00078 -0.01190 -0.01964 -0.03153 1.35466 D9 -0.84484 -0.00066 -0.01143 -0.02350 -0.03493 -0.87977 D10 -1.45502 -0.00218 -0.00199 -0.02718 -0.02918 -1.48421 D11 0.35638 -0.00120 -0.00251 -0.03259 -0.03507 0.32131 D12 2.59695 -0.00133 -0.00100 -0.02724 -0.02826 2.56869 D13 3.13572 0.00282 0.00555 0.01303 0.01857 -3.12890 D14 1.25303 0.00148 0.00310 0.01416 0.01727 1.27030 D15 -0.98709 0.00171 0.00382 0.01208 0.01589 -0.97119 D16 1.33912 -0.00303 0.00382 0.01713 0.02096 1.36008 D17 3.13587 0.00293 0.00704 0.01582 0.02286 -3.12445 D18 -0.87223 0.00014 0.00471 0.01523 0.01991 -0.85231 D19 3.03688 -0.00018 -0.00445 -0.00967 -0.01411 3.02277 D20 1.20263 -0.00028 -0.00548 -0.01085 -0.01632 1.18630 D21 -1.04059 -0.00022 -0.00435 -0.00955 -0.01390 -1.05449 D22 1.50588 0.00021 0.00889 0.03021 0.03909 1.54498 D23 -2.97174 0.00050 0.00950 0.03093 0.04043 -2.93131 D24 -0.67439 0.00054 0.00958 0.03292 0.04249 -0.63190 D25 -2.82607 0.00063 0.00971 0.03060 0.04032 -2.78575 D26 1.65083 0.00042 0.00826 0.02930 0.03757 1.68840 D27 -0.62805 0.00033 0.00797 0.02688 0.03484 -0.59320 D28 2.82703 -0.00194 0.01786 0.03607 0.05392 2.88095 D29 0.73298 -0.00082 0.01787 0.03256 0.05042 0.78340 D30 -1.35283 0.00032 0.01675 0.03414 0.05091 -1.30192 D31 -1.14698 0.00041 0.00715 0.00884 0.01579 -1.13119 D32 -3.08219 -0.00033 0.00456 0.00932 0.01410 -3.06809 D33 1.05457 -0.00017 0.00592 0.00733 0.01324 1.06782 D34 -2.57830 0.00075 -0.01333 -0.02585 -0.03912 -2.61742 D35 -0.40263 -0.00045 -0.01831 -0.02862 -0.04681 -0.44944 D36 1.67083 0.00044 -0.01624 -0.02746 -0.04371 1.62712 D37 2.12375 0.00179 0.02676 0.02522 0.05197 2.17572 D38 -0.00140 0.00065 0.02642 0.02657 0.05293 0.05152 D39 -2.08706 0.00159 0.03003 0.03266 0.06273 -2.02432 D40 -0.36621 0.00047 0.00157 -0.00127 0.00039 -0.36582 D41 2.83158 0.00078 0.00411 0.00015 0.00436 2.83594 D42 -2.84770 -0.00071 -0.02053 -0.02546 -0.04608 -2.89378 D43 0.35009 -0.00040 -0.01799 -0.02403 -0.04211 0.30797 D44 0.79982 0.00154 -0.01944 -0.01828 -0.03784 0.76198 D45 -1.25442 0.00107 -0.01599 -0.01314 -0.02908 -1.28351 D46 2.87077 0.00118 -0.01554 -0.01675 -0.03231 2.83846 D47 -2.47159 0.00100 0.00497 -0.00180 0.00311 -2.46849 D48 1.75735 0.00053 0.00842 0.00334 0.01187 1.76922 D49 -0.40064 0.00064 0.00887 -0.00028 0.00864 -0.39200 D50 -0.11456 0.00074 0.00821 0.02244 0.03046 -0.08410 D51 3.01790 0.00016 0.00894 0.02351 0.03221 3.05011 D52 3.13590 0.00112 -0.01259 0.00824 -0.00429 3.13161 D53 -0.01483 0.00055 -0.01185 0.00930 -0.00253 -0.01736 D54 -3.01415 -0.00066 0.00179 -0.03917 -0.03761 -3.05176 D55 0.11561 0.00031 -0.01918 -0.02014 -0.03946 0.07615 D56 0.02376 -0.00118 0.02116 -0.02634 -0.00519 0.01857 D57 -3.12966 -0.00021 0.00020 -0.00732 -0.00704 -3.13670 D58 -3.10859 0.00052 -0.00716 -0.01722 -0.02446 -3.13305 D59 -0.02725 0.00021 -0.00983 -0.01867 -0.02857 -0.05582 D60 0.68519 -0.00023 -0.00934 -0.01080 -0.02006 0.66513 D61 -2.51665 -0.00054 -0.01202 -0.01225 -0.02418 -2.54083 D62 -3.12505 -0.00054 0.00370 0.01263 0.01631 -3.10874 D63 0.02712 0.00013 0.00285 0.01140 0.01429 0.04140 D64 -0.62824 0.00038 0.00608 0.00794 0.01397 -0.61427 D65 2.52392 0.00105 0.00523 0.00671 0.01194 2.53587 D66 3.13132 -0.00080 0.00510 0.00426 0.00937 3.14069 D67 0.05260 -0.00040 0.00805 0.00599 0.01408 0.06668 D68 3.07310 0.00005 -0.00314 -0.01490 -0.01803 3.05507 D69 -0.06821 0.00024 0.00094 0.01348 0.01445 -0.05376 D70 0.01165 -0.00089 0.01257 -0.02443 -0.01182 -0.00017 D71 -3.07917 -0.00097 0.00741 -0.02127 -0.01385 -3.09302 D72 -0.02195 0.00128 -0.02089 0.03134 0.01044 -0.01152 D73 3.13228 0.00024 0.00146 0.01104 0.01244 -3.13847 D74 0.83141 0.00276 -0.01036 -0.00329 -0.01349 0.81792 D75 2.89761 0.00303 -0.00753 -0.00527 -0.01297 2.88464 D76 -1.22928 0.00198 -0.01258 -0.00846 -0.02109 -1.25037 D77 2.92137 0.00087 -0.00854 0.00069 -0.00768 2.91369 D78 -1.29561 0.00114 -0.00571 -0.00128 -0.00717 -1.30278 D79 0.86068 0.00009 -0.01076 -0.00448 -0.01528 0.84540 D80 -1.23365 0.00014 -0.01301 -0.00645 -0.01923 -1.25288 D81 0.83256 0.00041 -0.01017 -0.00842 -0.01872 0.81384 D82 2.98885 -0.00064 -0.01523 -0.01161 -0.02683 2.96202 D83 0.63940 0.00008 0.00331 0.01934 0.02254 0.66194 D84 2.72971 -0.00032 0.00171 0.01808 0.01969 2.74940 D85 -1.42190 -0.00022 0.00081 0.01952 0.02029 -1.40161 D86 2.73006 0.00109 0.00124 0.01709 0.01830 2.74835 D87 -1.46281 0.00069 -0.00036 0.01582 0.01545 -1.44736 D88 0.66876 0.00080 -0.00126 0.01726 0.01605 0.68481 D89 -1.42929 0.00043 0.00039 0.01964 0.02004 -1.40926 D90 0.66102 0.00004 -0.00120 0.01838 0.01719 0.67821 D91 2.79260 0.00014 -0.00210 0.01982 0.01779 2.81038 D92 -1.58573 0.00016 -0.02612 -0.01376 -0.03982 -1.62555 D93 0.40163 -0.00038 -0.02353 -0.01334 -0.03687 0.36476 D94 2.50558 0.00031 -0.02537 -0.01489 -0.04027 2.46532 D95 2.59723 -0.00087 -0.02680 -0.01043 -0.03719 2.56004 D96 -1.69860 -0.00142 -0.02421 -0.01001 -0.03424 -1.73284 D97 0.40536 -0.00073 -0.02605 -0.01156 -0.03764 0.36772 D98 0.46247 0.00019 -0.02585 -0.01424 -0.04014 0.42234 D99 2.44983 -0.00036 -0.02327 -0.01382 -0.03719 2.41264 D100 -1.72940 0.00033 -0.02510 -0.01537 -0.04059 -1.76999 D101 1.43611 -0.00011 0.01424 -0.00262 0.01163 1.44774 D102 -0.67127 0.00002 0.01360 -0.00327 0.01033 -0.66094 D103 -2.80119 -0.00014 0.01559 -0.00579 0.00974 -2.79145 D104 -0.61822 0.00011 0.01238 -0.00334 0.00909 -0.60913 D105 -2.72560 0.00024 0.01174 -0.00399 0.00779 -2.71781 D106 1.42766 0.00007 0.01373 -0.00651 0.00720 1.43487 D107 -2.71669 -0.00017 0.01381 0.00044 0.01433 -2.70236 D108 1.45912 -0.00004 0.01318 -0.00021 0.01303 1.47215 D109 -0.67080 -0.00021 0.01516 -0.00273 0.01244 -0.65836 D110 0.00261 0.00019 0.00009 0.00889 0.00894 0.01154 D111 3.09978 0.00028 0.00460 0.00614 0.01074 3.11052 D112 3.13553 -0.00037 0.00077 0.00988 0.01058 -3.13708 D113 -0.05048 -0.00027 0.00529 0.00713 0.01238 -0.03810 D114 0.01147 0.00037 0.00266 0.00671 0.00938 0.02085 D115 -3.07523 0.00027 -0.00291 0.01014 0.00721 -3.06802 D116 -3.13042 0.00018 -0.00160 -0.02284 -0.02444 3.12833 D117 0.06607 0.00008 -0.00716 -0.01942 -0.02660 0.03946 Item Value Threshold Converged? Maximum Force 0.010428 0.002500 NO RMS Force 0.001334 0.001667 YES Maximum Displacement 0.421022 0.010000 NO RMS Displacement 0.075888 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.922574 0.000000 3 P 2.973897 5.140534 0.000000 4 O 1.626771 1.629441 3.545353 0.000000 5 O 1.608925 4.094827 1.639576 2.494632 0.000000 6 O 3.483579 1.596276 5.389634 2.463814 4.682626 7 O 1.603159 3.426793 3.232249 2.476059 2.571782 8 O 3.105540 1.618803 5.902474 2.588166 4.587826 9 O 4.091364 6.206828 1.601569 4.595134 2.496103 10 O 3.405555 4.617443 1.597571 3.206509 2.490206 11 O 8.112380 6.274855 9.391950 7.229125 9.181932 12 O 5.244874 4.256540 6.565377 4.743435 6.320026 13 O 1.471366 3.459596 4.129316 2.633332 2.566475 14 O 4.082646 1.469815 5.941561 2.589536 4.963335 15 O 3.574638 5.930855 1.473606 4.438646 2.619686 16 O 7.075050 8.268967 8.453200 8.072063 8.035035 17 N 3.749219 4.353000 6.388036 4.479884 5.230114 18 N 6.244053 5.984858 7.597807 6.292379 7.365778 19 N 4.455671 4.470187 6.546125 4.763486 5.842758 20 N 5.202442 6.202670 7.166660 6.129165 6.412058 21 N 7.349092 7.771828 8.483062 7.820195 8.343652 22 C 4.851790 2.635915 6.801377 3.855628 6.117098 23 C 6.396672 5.539436 7.730863 6.071881 7.515586 24 C 5.662773 3.900131 7.154544 4.786156 6.781680 25 C 7.049500 5.176291 8.670958 6.231466 8.259798 26 C 7.115433 5.738600 8.816751 6.630180 8.395601 27 C 4.326015 4.955891 6.573296 5.037216 5.703307 28 C 5.482753 5.589107 7.131572 5.798824 6.700343 29 C 6.167553 7.125030 7.751029 7.031404 7.254037 30 C 6.264960 6.798260 7.720923 6.840461 7.370418 31 C 7.295438 7.324746 8.379833 7.501536 8.300873 32 H 2.183630 4.325138 3.479850 3.378519 2.927926 33 H 3.332672 2.190115 6.156495 2.935716 4.698770 34 H 4.210445 5.289267 2.154810 3.996713 3.352858 35 H 4.491529 6.881589 2.159620 5.255017 2.910944 36 H 8.258452 6.222762 9.441446 7.214481 9.255188 37 H 3.110340 3.371496 5.928881 3.605451 4.684300 38 H 3.905807 4.986241 6.463499 4.901606 5.243930 39 H 3.795055 3.547592 5.887935 3.869158 5.186547 40 H 5.438710 2.798012 7.332461 4.207544 6.623018 41 H 5.029512 2.991298 7.307349 4.275846 6.460404 42 H 7.141255 6.333379 8.131346 6.774404 8.115649 43 H 5.941658 4.138836 7.052350 4.895691 6.858958 44 H 7.364641 5.186384 9.224475 6.457873 8.656165 45 H 8.179054 6.818782 9.813139 7.718538 9.445698 46 H 6.814662 5.480730 8.818522 6.442088 8.215415 47 H 8.135695 8.023237 9.018529 8.228038 9.069208 6 7 8 9 10 6 O 0.000000 7 O 3.214510 0.000000 8 O 2.465246 3.611328 0.000000 9 O 6.713336 4.707594 6.973970 0.000000 10 O 4.760371 3.603376 5.758978 2.498067 0.000000 11 O 4.842644 7.227799 6.797559 10.838225 8.497435 12 O 2.673112 4.141142 4.706310 8.103915 5.992301 13 O 4.282138 2.639478 2.965841 4.966766 4.771290 14 O 2.646617 4.794550 2.628802 6.770838 5.178266 15 O 5.866042 3.221301 6.523515 2.622284 2.642257 16 O 7.497496 5.851932 7.544525 9.825354 9.143736 17 N 4.260320 3.368245 3.186394 7.646881 6.849900 18 N 4.566123 4.842986 5.924539 9.196776 7.433849 19 N 3.534987 3.349552 3.922699 8.054847 6.657492 20 N 5.649373 4.211499 5.318837 8.536806 7.774128 21 N 6.516809 5.846492 7.485103 10.042851 8.666067 22 C 1.441829 4.461864 3.117161 8.141650 6.101839 23 C 3.988181 5.151886 5.736344 9.306639 7.272538 24 C 2.394027 4.900023 4.497960 8.592455 6.366431 25 C 3.777663 6.236748 5.501692 10.129708 7.914515 26 C 4.295227 6.082139 5.754528 10.356257 8.300225 27 C 4.415579 3.415684 4.081784 7.977424 6.994744 28 C 4.411527 4.129013 5.240466 8.699984 7.211804 29 C 6.313263 4.922998 6.428092 9.188223 8.305679 30 C 5.710641 4.858012 6.340431 9.258590 8.010416 31 C 5.917745 5.793885 7.238532 9.973531 8.320870 32 H 4.084445 0.975503 4.277871 4.906696 4.176351 33 H 3.359658 4.170928 0.974431 7.050553 6.114629 34 H 5.192011 4.112969 6.487090 2.985767 0.973158 35 H 7.391750 5.069918 7.485930 0.973354 3.368814 36 H 4.896244 7.507140 6.914213 10.815698 8.414512 37 H 3.458938 2.987205 2.185762 7.161021 6.237542 38 H 5.091329 3.716522 3.776429 7.599260 7.134598 39 H 2.539220 2.759391 3.253595 7.394696 5.838181 40 H 2.089249 5.290698 3.450375 8.555982 6.484547 41 H 2.069044 4.631510 2.866314 8.664669 6.805713 42 H 4.744166 5.838492 6.699534 9.698470 7.578214 43 H 2.734312 5.252332 5.066527 8.423528 6.056925 44 H 4.014190 6.741268 5.377780 10.628272 8.462844 45 H 5.377149 7.091816 6.803396 11.367060 9.291154 46 H 4.202394 5.871542 5.202231 10.341395 8.441839 47 H 6.534401 6.622957 8.071826 10.607461 8.839571 11 12 13 14 15 11 O 0.000000 12 O 3.172415 0.000000 13 O 8.928953 6.130336 0.000000 14 O 6.674788 5.239432 4.542213 0.000000 15 O 9.446789 6.483226 4.658561 6.940644 0.000000 16 O 8.879959 6.450243 7.037013 9.717223 7.562980 17 N 7.587802 4.971670 3.249744 5.697014 6.331285 18 N 4.356101 2.335953 6.875378 7.186339 7.107166 19 N 5.624997 2.976836 4.710616 5.838715 6.281231 20 N 7.911434 5.270176 5.003441 7.632240 6.622608 21 N 6.417898 4.520986 7.807258 9.100754 7.657510 22 C 3.730099 2.417508 5.477874 3.263278 7.197404 23 C 2.947004 1.431002 7.155121 6.536816 7.455218 24 C 2.468722 1.431961 6.490551 4.543528 7.335011 25 C 1.419508 2.397501 7.729812 5.705858 8.771550 26 C 2.369293 2.345587 7.689206 6.559166 8.693831 27 C 7.019186 4.341941 4.204091 6.369785 6.254663 28 C 5.382153 2.924064 5.899844 6.923197 6.635473 29 C 7.808271 5.319264 6.195736 8.561145 6.999576 30 C 6.510930 4.197519 6.571269 8.181335 7.003638 31 C 5.209265 3.595875 7.917485 8.551801 7.677614 32 H 7.811094 4.656291 2.868422 5.716537 3.112354 33 H 7.708976 5.678753 2.845213 2.834008 6.887846 34 H 8.439716 6.042758 5.619289 5.842479 2.763689 35 H 11.546585 8.701281 5.179254 7.530342 2.745592 36 H 0.970231 3.643566 9.124831 6.420406 9.620722 37 H 7.226464 4.648455 2.682354 4.693099 6.084663 38 H 8.590712 5.905185 3.118021 6.296795 6.371803 39 H 5.232248 2.397954 4.253197 4.914346 5.791012 40 H 3.921338 3.356745 6.029179 2.890858 7.892745 41 H 4.084206 2.787356 5.390851 3.747425 7.627328 42 H 2.809047 2.082406 8.021621 7.250297 7.782854 43 H 2.538534 2.057264 6.931676 4.557263 7.312475 44 H 2.086036 3.279105 7.899607 5.538010 9.444574 45 H 2.484350 3.299943 8.736882 7.592574 9.617299 46 H 3.311221 2.762184 7.191623 6.373390 8.722045 47 H 5.052718 3.999883 8.854335 9.167719 8.300379 16 17 18 19 20 16 O 0.000000 17 N 4.607259 0.000000 18 N 4.598786 4.811298 0.000000 19 N 4.106090 2.341834 2.483139 0.000000 20 N 2.297574 2.310664 4.085756 2.409856 0.000000 21 N 3.067563 5.464585 2.253275 3.591239 3.766640 22 C 7.784832 4.773716 4.334301 3.702299 6.024571 23 C 6.007998 5.419331 1.443298 3.143088 5.219661 24 C 7.656836 5.541102 3.543396 3.858942 6.263246 25 C 7.985620 6.269923 3.694134 4.449968 6.779094 26 C 6.715562 5.697533 2.523616 3.642740 5.759468 27 C 3.477172 1.375490 3.667499 1.411503 1.295118 28 C 3.593140 3.572246 1.374430 1.385735 2.725948 29 C 1.218399 3.636082 3.607186 2.889420 1.415768 30 C 2.386649 4.101537 2.213605 2.442687 2.420257 31 C 4.273112 5.751439 1.396263 3.553858 4.493457 32 H 5.162379 3.267987 4.904410 3.393863 3.691290 33 H 8.107788 3.571921 6.846233 4.729335 5.834043 34 H 9.338018 7.442346 7.449243 6.988417 8.153182 35 H 9.780572 7.839924 9.598806 8.389212 8.601482 36 H 9.682465 8.078627 5.162192 6.244786 8.596731 37 H 5.489413 1.014337 4.973826 2.538331 3.213698 38 H 4.643239 1.012019 5.642034 3.231221 2.464358 39 H 4.996602 2.581345 2.768548 1.018107 3.239142 40 H 8.856842 5.623527 5.357087 4.761367 7.043795 41 H 7.272199 4.146702 4.169329 3.212453 5.439253 42 H 6.586922 6.440284 2.049876 4.140035 6.077528 43 H 8.490039 6.403340 4.298524 4.778986 7.151662 44 H 8.544017 6.421740 4.529378 4.887217 7.175156 45 H 7.083856 6.579699 3.015828 4.497515 6.406227 46 H 6.238621 4.927293 2.666023 3.084951 5.097538 47 H 5.197476 6.793764 2.158361 4.542584 5.573730 21 22 23 24 25 21 N 0.000000 22 C 6.468595 0.000000 23 C 3.632068 3.464050 0.000000 24 C 5.790410 1.523344 2.346917 0.000000 25 C 5.865757 2.553592 2.377034 1.554517 0.000000 26 C 4.520522 3.299929 1.534963 2.395847 1.528585 27 C 4.095142 4.795395 4.523755 5.186061 5.803913 28 C 2.259023 4.419837 2.544226 4.086393 4.446505 29 C 2.595073 6.569484 4.958862 6.482632 6.850816 30 C 1.385876 5.790627 3.627032 5.423271 5.685219 31 C 1.303087 5.716962 2.531953 4.818295 4.805047 32 H 5.522864 5.233149 5.469533 5.582163 6.821261 33 H 8.309358 4.014118 6.703063 5.437958 6.411421 34 H 8.640270 6.441781 7.259523 6.484387 8.002620 35 H 10.250900 8.827319 9.837638 9.283533 10.800190 36 H 7.281480 3.800914 3.723513 2.676838 1.960819 37 H 5.987260 4.077926 5.327588 5.029729 5.892581 38 H 6.020179 5.718239 6.352786 6.515870 7.279686 39 H 4.281319 2.883772 3.016884 3.164965 4.045344 40 H 7.524859 1.096023 4.361112 2.162602 2.921756 41 H 6.171754 1.095822 3.513802 2.173678 2.714046 42 H 3.886057 4.240245 1.096492 2.885539 2.791228 43 H 6.513462 2.154322 3.042053 1.097645 2.195277 44 H 6.644026 2.604467 3.342682 2.213407 1.100214 45 H 4.674605 4.331970 2.205700 3.350619 2.178726 46 H 4.475539 3.235971 2.167383 2.828526 2.181329 47 H 2.132020 6.230082 2.808398 5.123685 4.947595 26 27 28 29 30 26 C 0.000000 27 C 4.976655 0.000000 28 C 3.328859 2.336180 0.000000 29 C 5.641670 2.381179 2.459823 0.000000 30 C 4.420747 2.727136 1.374379 1.471353 0.000000 31 C 3.523033 4.459921 2.192524 3.582544 2.135449 32 H 6.468711 3.168131 4.041105 4.358645 4.502962 33 H 6.682227 4.672665 6.083846 7.047212 7.107976 34 H 8.383788 7.429771 7.371858 8.533579 8.129445 35 H 10.920509 8.168646 9.013651 9.246497 9.447546 36 H 3.224998 7.627106 6.131540 8.582193 7.318538 37 H 5.564995 2.084349 3.899057 4.449588 4.685085 38 H 6.685003 2.015959 4.339656 3.873400 4.637173 39 H 3.577774 2.095711 2.058120 3.795220 3.269691 40 H 3.997683 5.790953 5.500674 7.639446 6.871702 41 H 3.086667 4.212319 4.054395 6.057115 5.384377 42 H 2.179131 5.486491 3.358521 5.641263 4.222467 43 H 3.268024 6.082557 4.950298 7.339590 6.248246 44 H 2.197865 6.137806 5.092028 7.390205 6.341848 45 H 1.092131 5.769751 3.963899 6.111618 4.832622 46 H 1.094284 4.289901 3.018930 5.138024 4.108493 47 H 3.748416 5.524528 3.221851 4.613917 3.194701 31 32 33 34 35 31 C 0.000000 32 H 5.676390 0.000000 33 H 8.136874 4.774883 0.000000 34 H 8.236287 4.620429 6.925772 0.000000 35 H 10.298286 5.092368 7.518333 3.793646 0.000000 36 H 6.072372 8.176491 7.787644 8.349653 11.579196 37 H 6.078048 3.172279 2.620769 6.883877 7.452441 38 H 6.464325 3.433486 3.947580 7.772227 7.675980 39 H 4.015560 3.079729 4.139677 6.191188 7.819750 40 H 6.723308 6.127182 4.200990 6.845051 9.302197 41 H 5.548570 5.282374 3.744380 7.210721 9.274000 42 H 2.620329 6.142437 7.672660 7.426198 10.247946 43 H 5.469925 6.005088 5.965046 6.073807 9.183390 44 H 5.673096 7.364801 6.208207 8.642982 11.312056 45 H 3.640700 7.419778 7.715498 9.318590 11.920995 46 H 3.738709 6.208845 6.080557 8.638819 10.857918 47 H 1.083324 6.558371 8.998486 8.654391 10.967627 36 37 38 39 40 36 H 0.000000 37 H 7.612302 0.000000 38 H 9.077824 1.713579 0.000000 39 H 5.728250 2.372240 3.507912 0.000000 40 H 3.745304 4.843579 6.532865 3.947952 0.000000 41 H 4.328131 3.540352 5.118025 2.597463 1.787162 42 H 3.578088 6.352523 7.347075 4.000992 5.029025 43 H 2.409779 5.821986 7.342978 4.003706 2.421381 44 H 2.349681 5.987416 7.427834 4.490997 2.667665 45 H 3.429376 6.535070 7.545079 4.571572 4.929146 46 H 4.078767 4.855691 5.907486 3.171286 3.984760 47 H 5.920039 7.065234 7.529950 4.897939 7.165062 41 42 43 44 45 41 H 0.000000 42 H 4.455984 0.000000 43 H 3.068557 3.252663 0.000000 44 H 2.561702 3.857617 2.834187 0.000000 45 H 4.096724 2.446550 4.081492 2.715069 0.000000 46 H 2.670827 3.061839 3.863487 2.439279 1.780728 47 H 6.164821 2.467376 5.638998 5.879543 3.626234 46 47 46 H 0.000000 47 H 4.207390 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.600037 0.373504 0.779989 2 15 0 -1.372186 -2.230923 1.280769 3 15 0 -4.216717 0.876656 -1.664853 4 8 0 -2.442432 -1.231432 0.566157 5 8 0 -3.939593 0.662149 -0.063167 6 8 0 -0.128145 -2.033744 0.300167 7 8 0 -1.379197 0.897777 -0.117122 8 8 0 -0.835589 -1.435861 2.584788 9 8 0 -5.817409 0.925019 -1.686509 10 8 0 -3.902762 -0.589799 -2.215468 11 8 0 3.982636 -3.703599 -1.640005 12 8 0 1.959841 -1.299859 -1.198918 13 8 0 -2.691504 0.840461 2.172290 14 8 0 -1.902610 -3.582934 1.506759 15 8 0 -3.505651 2.022070 -2.259770 16 8 0 2.904544 4.815461 0.622077 17 7 0 0.460610 1.474360 2.644714 18 7 0 3.353362 0.571886 -1.092412 19 7 0 1.828588 0.859197 0.846271 20 7 0 1.726195 3.129988 1.646538 21 7 0 4.058318 2.703772 -1.280426 22 6 0 1.098589 -2.756409 0.527655 23 6 0 3.311566 -0.850284 -1.334887 24 6 0 1.935626 -2.656476 -0.741187 25 6 0 3.413712 -3.074248 -0.501916 26 6 0 4.105895 -1.719804 -0.350464 27 6 0 1.349399 1.891381 1.681324 28 6 0 2.729998 1.301741 -0.108650 29 6 0 2.637929 3.628249 0.684832 30 6 0 3.170057 2.598837 -0.221827 31 6 0 4.139039 1.501527 -1.776538 32 1 0 -1.271348 1.867123 -0.098605 33 1 0 -1.467526 -1.454181 3.326297 34 1 0 -3.707309 -0.580058 -3.168747 35 1 0 -6.151591 1.829341 -1.552570 36 1 0 3.516041 -4.538749 -1.801753 37 1 0 -0.045128 0.601453 2.539162 38 1 0 -0.052520 2.223586 3.091413 39 1 0 1.180811 0.125953 0.564701 40 1 0 0.880155 -3.805881 0.756042 41 1 0 1.616647 -2.301600 1.379471 42 1 0 3.662503 -1.007782 -2.361693 43 1 0 1.483241 -3.273930 -1.527902 44 1 0 3.521193 -3.703231 0.394354 45 1 0 5.167843 -1.785504 -0.596840 46 1 0 3.998198 -1.326402 0.664963 47 1 0 4.745475 1.194131 -2.619945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1532653 0.0913768 0.0744524 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4247.3315706736 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65419630 A.U. after 12 cycles Convg = 0.8543D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011001427 RMS 0.001353375 Step number 19 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00353 0.00462 0.00677 0.00835 0.01362 Eigenvalues --- 0.01743 0.02033 0.02200 0.02308 0.02406 Eigenvalues --- 0.02473 0.02812 0.02814 0.03033 0.03123 Eigenvalues --- 0.03306 0.03387 0.03609 0.03738 0.03838 Eigenvalues --- 0.04258 0.04495 0.04891 0.04991 0.05114 Eigenvalues --- 0.05273 0.05348 0.05447 0.05492 0.05501 Eigenvalues --- 0.05537 0.05610 0.05897 0.05921 0.06052 Eigenvalues --- 0.06503 0.06918 0.07411 0.07545 0.08276 Eigenvalues --- 0.09271 0.11371 0.11676 0.12006 0.12087 Eigenvalues --- 0.13140 0.13713 0.13823 0.14224 0.14597 Eigenvalues --- 0.14680 0.15226 0.15575 0.15810 0.15997 Eigenvalues --- 0.16001 0.16012 0.16021 0.16146 0.16256 Eigenvalues --- 0.17106 0.17225 0.17994 0.18341 0.20106 Eigenvalues --- 0.20248 0.20839 0.21393 0.21544 0.21727 Eigenvalues --- 0.21781 0.23514 0.23710 0.23906 0.24261 Eigenvalues --- 0.24841 0.24954 0.25002 0.25014 0.25060 Eigenvalues --- 0.25720 0.26521 0.27502 0.27593 0.28303 Eigenvalues --- 0.33901 0.34052 0.34253 0.34273 0.34294 Eigenvalues --- 0.34383 0.34484 0.37070 0.37397 0.38848 Eigenvalues --- 0.39423 0.40052 0.41636 0.44038 0.44869 Eigenvalues --- 0.46997 0.50714 0.51092 0.51659 0.52994 Eigenvalues --- 0.54599 0.55930 0.56427 0.59782 0.60195 Eigenvalues --- 0.60938 0.60962 0.62645 0.64355 0.67309 Eigenvalues --- 0.74216 0.76803 0.76865 0.77115 0.79493 Eigenvalues --- 0.88564 0.91846 0.92520 0.93653 0.95682 Eigenvalues --- 0.96314 0.97918 0.98420 0.99956 1.00036 Eigenvalues --- 1.00135 1.02998 1.09912 34.21350 58.15516 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.959 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.27852 -0.27852 Cosine: 0.959 > 0.500 Length: 1.043 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.06951474 RMS(Int)= 0.00233885 Iteration 2 RMS(Cart)= 0.00407613 RMS(Int)= 0.00008163 Iteration 3 RMS(Cart)= 0.00001448 RMS(Int)= 0.00008151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07415 -0.00105 0.00297 0.00485 0.00782 3.08198 R2 3.04043 0.00047 0.00058 0.00140 0.00198 3.04241 R3 3.02953 0.00071 -0.00016 0.00053 0.00037 3.02990 R4 2.78048 -0.00005 0.00035 0.00064 0.00099 2.78147 R5 3.07920 0.00283 0.00248 0.00562 0.00811 3.08730 R6 3.01653 0.00284 0.00033 0.00204 0.00237 3.01890 R7 3.05909 0.00065 -0.00162 -0.00237 -0.00400 3.05510 R8 2.77755 -0.00053 0.00038 0.00022 0.00060 2.77815 R9 3.09835 -0.00045 -0.00103 -0.00227 -0.00330 3.09505 R10 3.02653 0.00071 -0.00031 -0.00013 -0.00044 3.02608 R11 3.01897 0.00097 0.00029 0.00126 0.00155 3.02052 R12 2.78471 -0.00008 0.00047 0.00091 0.00138 2.78610 R13 2.72466 0.00392 -0.00325 -0.00277 -0.00601 2.71865 R14 1.84343 -0.00048 0.00085 0.00139 0.00224 1.84567 R15 1.84141 -0.00028 0.00038 0.00046 0.00084 1.84225 R16 1.83937 -0.00063 0.00053 0.00034 0.00087 1.84024 R17 1.83900 -0.00080 0.00059 0.00029 0.00088 1.83988 R18 2.68248 0.00041 -0.00090 -0.00065 -0.00155 2.68093 R19 1.83347 -0.00000 0.00001 -0.00004 -0.00003 1.83344 R20 2.70420 0.00124 0.00012 -0.00054 -0.00046 2.70375 R21 2.70601 0.00140 -0.00065 -0.00062 -0.00132 2.70469 R22 2.30244 0.00049 -0.00029 -0.00002 -0.00031 2.30213 R23 2.59930 -0.00497 0.00001 -0.00362 -0.00361 2.59569 R24 1.91682 -0.00283 0.00004 -0.00214 -0.00210 1.91472 R25 1.91244 -0.00134 -0.00008 -0.00136 -0.00144 1.91100 R26 2.72744 0.00040 -0.00046 -0.00096 -0.00142 2.72602 R27 2.59730 -0.00007 -0.00004 -0.00020 -0.00020 2.59710 R28 2.63855 -0.00033 0.00067 0.00060 0.00129 2.63985 R29 2.66735 -0.00278 0.00121 -0.00062 0.00054 2.66790 R30 2.61866 -0.00258 0.00015 -0.00215 -0.00204 2.61662 R31 1.92394 -0.00156 0.00033 -0.00111 -0.00079 1.92316 R32 2.44742 0.00038 -0.00056 -0.00015 -0.00073 2.44669 R33 2.67541 -0.00055 0.00075 0.00134 0.00213 2.67754 R34 2.61893 -0.00065 0.00048 0.00061 0.00106 2.61998 R35 2.46248 -0.00015 -0.00027 -0.00025 -0.00054 2.46193 R36 2.87870 0.00167 -0.00016 0.00072 0.00055 2.87926 R37 2.07118 -0.00035 0.00022 -0.00027 -0.00005 2.07113 R38 2.07080 0.00009 0.00050 0.00106 0.00156 2.07236 R39 2.90066 -0.00042 -0.00021 -0.00039 -0.00057 2.90009 R40 2.07207 -0.00005 0.00003 0.00006 0.00009 2.07216 R41 2.93761 -0.00025 0.00242 0.00297 0.00540 2.94301 R42 2.07425 -0.00003 0.00029 0.00043 0.00073 2.07498 R43 2.88861 -0.00122 -0.00031 -0.00008 -0.00035 2.88826 R44 2.07910 -0.00001 0.00007 0.00017 0.00024 2.07935 R45 2.06383 -0.00007 0.00021 0.00004 0.00025 2.06408 R46 2.06790 0.00019 -0.00016 0.00021 0.00005 2.06794 R47 2.59720 0.00091 -0.00044 -0.00022 -0.00065 2.59655 R48 2.78045 -0.00135 0.00102 0.00009 0.00116 2.78161 R49 2.04719 -0.00054 0.00028 -0.00028 -0.00000 2.04718 A1 1.76071 0.00024 -0.00024 0.00025 0.00001 1.76072 A2 1.74701 0.00107 0.00051 0.00049 0.00100 1.74801 A3 2.03030 -0.00121 -0.00099 -0.00254 -0.00352 2.02678 A4 1.85678 -0.00046 -0.00129 -0.00224 -0.00353 1.85325 A5 1.96839 -0.00012 0.00123 0.00306 0.00429 1.97267 A6 2.06357 0.00055 0.00053 0.00060 0.00113 2.06470 A7 1.73828 0.00388 0.00097 -0.00270 -0.00174 1.73654 A8 1.84392 0.00071 0.00056 -0.00048 0.00008 1.84400 A9 1.97646 -0.00271 -0.00105 0.00040 -0.00065 1.97581 A10 1.74757 0.00046 -0.00196 -0.00098 -0.00295 1.74462 A11 2.08211 -0.00219 -0.00028 -0.00011 -0.00038 2.08173 A12 2.03481 0.00074 0.00170 0.00298 0.00468 2.03950 A13 1.75798 0.00005 0.00060 0.00140 0.00200 1.75998 A14 1.75522 0.00046 0.00009 0.00188 0.00197 1.75719 A15 1.99821 -0.00026 -0.00123 -0.00314 -0.00437 1.99384 A16 1.79207 0.00013 0.00043 0.00161 0.00204 1.79410 A17 2.04130 -0.00005 0.00027 0.00012 0.00039 2.04170 A18 2.07091 -0.00021 -0.00000 -0.00106 -0.00107 2.06984 A19 2.22831 0.01100 -0.00300 0.00303 0.00003 2.22833 A20 2.31330 -0.00290 -0.00075 -0.01221 -0.01296 2.30034 A21 2.09930 -0.00302 -0.00232 -0.00386 -0.00618 2.09311 A22 1.98071 -0.00003 -0.00343 -0.00473 -0.00816 1.97255 A23 1.97011 0.00049 0.00093 0.00343 0.00437 1.97448 A24 1.94909 -0.00019 -0.00032 -0.00201 -0.00233 1.94676 A25 1.94754 -0.00004 0.00008 -0.00029 -0.00021 1.94733 A26 1.89922 0.00011 0.00028 0.00094 0.00122 1.90043 A27 1.92195 -0.00062 -0.00105 -0.00345 -0.00511 1.91684 A28 2.10621 0.00014 0.00133 0.00225 0.00336 2.10956 A29 1.99580 -0.00018 0.00260 0.00218 0.00454 2.00034 A30 2.01555 0.00034 0.00348 0.00641 0.00961 2.02516 A31 2.25282 0.00112 -0.00123 -0.00384 -0.00530 2.24752 A32 2.20190 -0.00128 0.00220 0.00454 0.00655 2.20845 A33 1.82591 0.00012 -0.00016 0.00061 0.00034 1.82624 A34 1.97684 0.00084 -0.00063 0.00199 0.00127 1.97811 A35 2.06494 0.00021 0.00069 0.00464 0.00534 2.07028 A36 2.04126 -0.00012 -0.00071 0.00028 -0.00042 2.04084 A37 2.14383 -0.00021 -0.00012 -0.00014 -0.00020 2.14363 A38 1.83450 -0.00010 0.00030 0.00063 0.00086 1.83536 A39 1.87885 0.00211 0.00249 0.00319 0.00568 1.88453 A40 1.92116 -0.00256 0.00038 -0.00037 0.00000 1.92116 A41 1.89321 0.00093 0.00120 0.00214 0.00336 1.89657 A42 1.92398 -0.00134 -0.00062 0.00099 0.00036 1.92434 A43 1.93957 0.00079 -0.00245 -0.00390 -0.00637 1.93319 A44 1.90673 0.00008 -0.00090 -0.00195 -0.00287 1.90386 A45 1.89754 0.00161 0.00054 -0.00707 -0.00641 1.89113 A46 1.82339 0.00070 -0.00158 -0.00373 -0.00556 1.81783 A47 1.92429 -0.00137 0.00088 0.00356 0.00449 1.92878 A48 2.02134 -0.00160 -0.00126 0.00697 0.00579 2.02713 A49 1.86460 -0.00014 0.00039 0.00107 0.00141 1.86601 A50 1.93219 0.00077 0.00112 -0.00094 0.00020 1.93239 A51 1.91526 0.00081 -0.00087 -0.00365 -0.00444 1.91082 A52 1.86265 -0.00090 0.00064 -0.00059 -0.00020 1.86245 A53 1.88682 0.00088 0.00098 0.00317 0.00421 1.89104 A54 1.95694 0.00152 -0.00013 0.00142 0.00143 1.95838 A55 1.91094 -0.00158 0.00242 0.00264 0.00500 1.91594 A56 1.92946 -0.00069 -0.00305 -0.00304 -0.00608 1.92337 A57 1.95717 -0.00064 0.00045 -0.00013 0.00034 1.95751 A58 1.86586 -0.00122 0.00057 0.00046 0.00108 1.86694 A59 1.93961 0.00039 0.00046 0.00034 0.00076 1.94038 A60 1.78000 0.00174 -0.00005 -0.00040 -0.00064 1.77936 A61 1.95187 -0.00040 -0.00107 -0.00112 -0.00211 1.94976 A62 1.96234 0.00017 -0.00034 0.00088 0.00060 1.96294 A63 1.77631 -0.00060 0.00013 -0.00423 -0.00431 1.77199 A64 1.97424 0.00019 0.00065 0.00172 0.00246 1.97670 A65 1.91828 0.00006 -0.00081 -0.00111 -0.00190 1.91639 A66 1.94406 0.00004 -0.00100 0.00177 0.00086 1.94492 A67 1.94542 0.00037 0.00079 0.00018 0.00100 1.94643 A68 1.90356 -0.00006 0.00024 0.00135 0.00155 1.90512 A69 1.99546 0.00034 -0.00192 0.00008 -0.00182 1.99364 A70 2.09065 -0.00041 0.00150 0.00188 0.00339 2.09404 A71 2.19530 0.00005 0.00036 -0.00178 -0.00146 2.19384 A72 2.23785 0.00087 -0.00091 0.00024 -0.00068 2.23717 A73 1.87235 -0.00047 0.00040 -0.00009 0.00035 1.87270 A74 2.17296 -0.00040 0.00051 -0.00018 0.00031 2.17327 A75 2.11628 0.00012 0.00006 0.00078 0.00044 2.11673 A76 2.17834 0.00027 -0.00012 0.00072 0.00021 2.17854 A77 1.98805 -0.00033 -0.00009 0.00013 -0.00019 1.98786 A78 1.91727 0.00019 -0.00029 -0.00028 -0.00065 1.91662 A79 2.27774 -0.00024 0.00028 0.00142 0.00166 2.27941 A80 2.08720 0.00006 0.00003 -0.00081 -0.00069 2.08650 A81 1.97456 0.00027 -0.00023 -0.00106 -0.00131 1.97325 A82 2.10311 0.00006 -0.00026 0.00064 0.00034 2.10345 A83 2.20542 -0.00032 0.00048 0.00023 0.00068 2.20610 D1 -3.01801 -0.00003 0.00940 0.02198 0.03138 -2.98663 D2 1.36229 0.00011 0.01067 0.02415 0.03482 1.39711 D3 -0.88266 -0.00066 0.01022 0.02458 0.03480 -0.84787 D4 -1.41734 -0.00197 -0.02728 -0.07395 -0.10123 -1.51857 D5 0.39849 -0.00086 -0.02716 -0.07394 -0.10110 0.29739 D6 2.68785 -0.00060 -0.02658 -0.07266 -0.09924 2.58861 D7 -3.10276 -0.00012 -0.00920 -0.02142 -0.03062 -3.13338 D8 1.35466 -0.00063 -0.00878 -0.02128 -0.03006 1.32460 D9 -0.87977 -0.00048 -0.00973 -0.02394 -0.03367 -0.91344 D10 -1.48421 -0.00281 -0.00813 -0.02916 -0.03728 -1.52149 D11 0.32131 -0.00088 -0.00977 -0.03121 -0.04097 0.28034 D12 2.56869 -0.00127 -0.00787 -0.02742 -0.03530 2.53340 D13 -3.12890 0.00331 0.00517 0.00225 0.00743 -3.12147 D14 1.27030 0.00152 0.00481 0.00364 0.00845 1.27875 D15 -0.97119 0.00162 0.00443 0.00058 0.00501 -0.96618 D16 1.36008 -0.00246 0.00584 0.01252 0.01836 1.37843 D17 -3.12445 0.00201 0.00637 0.00919 0.01556 -3.10889 D18 -0.85231 0.00002 0.00555 0.01022 0.01576 -0.83655 D19 3.02277 0.00022 -0.00393 -0.00457 -0.00849 3.01428 D20 1.18630 -0.00004 -0.00455 -0.00706 -0.01161 1.17469 D21 -1.05449 0.00004 -0.00387 -0.00522 -0.00909 -1.06358 D22 1.54498 0.00001 0.01089 0.02651 0.03739 1.58237 D23 -2.93131 0.00054 0.01126 0.02928 0.04054 -2.89078 D24 -0.63190 0.00032 0.01183 0.02935 0.04119 -0.59071 D25 -2.78575 0.00049 0.01123 0.02988 0.04111 -2.74464 D26 1.68840 0.00027 0.01046 0.02748 0.03794 1.72634 D27 -0.59320 0.00039 0.00970 0.02665 0.03636 -0.55684 D28 2.88095 -0.00258 0.01502 0.03629 0.05130 2.93225 D29 0.78340 -0.00075 0.01404 0.03336 0.04740 0.83080 D30 -1.30192 0.00010 0.01418 0.03466 0.04885 -1.25307 D31 -1.13119 0.00048 0.00440 0.00180 0.00611 -1.12508 D32 -3.06809 -0.00059 0.00393 0.00208 0.00610 -3.06199 D33 1.06782 -0.00023 0.00369 0.00049 0.00417 1.07199 D34 -2.61742 0.00034 -0.01089 -0.03231 -0.04321 -2.66063 D35 -0.44944 -0.00028 -0.01304 -0.03005 -0.04301 -0.49245 D36 1.62712 0.00034 -0.01217 -0.03149 -0.04369 1.58343 D37 2.17572 0.00237 0.01448 0.02597 0.04041 2.21613 D38 0.05152 0.00062 0.01474 0.02671 0.04135 0.09287 D39 -2.02432 0.00145 0.01747 0.02894 0.04640 -1.97793 D40 -0.36582 0.00050 0.00011 0.00203 0.00220 -0.36361 D41 2.83594 0.00076 0.00121 -0.00082 0.00046 2.83640 D42 -2.89378 -0.00012 -0.01283 -0.01809 -0.03099 -2.92477 D43 0.30797 0.00014 -0.01173 -0.02094 -0.03274 0.27524 D44 0.76198 0.00256 -0.01054 -0.02552 -0.03616 0.72582 D45 -1.28351 0.00152 -0.00810 -0.02007 -0.02809 -1.31160 D46 2.83846 0.00172 -0.00900 -0.02448 -0.03349 2.80497 D47 -2.46849 0.00176 0.00087 -0.00279 -0.00201 -2.47050 D48 1.76922 0.00071 0.00331 0.00265 0.00606 1.77528 D49 -0.39200 0.00092 0.00241 -0.00176 0.00066 -0.39134 D50 -0.08410 0.00074 0.00848 0.02090 0.02924 -0.05486 D51 3.05011 -0.00013 0.00897 0.01716 0.02597 3.07608 D52 3.13161 0.00148 -0.00119 0.00173 0.00056 3.13217 D53 -0.01736 0.00061 -0.00070 -0.00202 -0.00272 -0.02008 D54 -3.05176 -0.00017 -0.01047 -0.00140 -0.01205 -3.06381 D55 0.07615 0.00050 -0.01099 -0.01523 -0.02634 0.04982 D56 0.01857 -0.00076 -0.00145 0.01657 0.01513 0.03370 D57 -3.13670 -0.00008 -0.00196 0.00275 0.00084 -3.13586 D58 -3.13305 0.00115 -0.00681 -0.00947 -0.01629 3.13385 D59 -0.05582 0.00086 -0.00796 -0.00627 -0.01424 -0.07006 D60 0.66513 -0.00013 -0.00559 -0.01936 -0.02496 0.64018 D61 -2.54083 -0.00043 -0.00673 -0.01616 -0.02290 -2.56373 D62 -3.10874 -0.00117 0.00454 0.00059 0.00513 -3.10360 D63 0.04140 -0.00017 0.00398 0.00493 0.00893 0.05034 D64 -0.61427 0.00022 0.00389 0.01207 0.01593 -0.59834 D65 2.53587 0.00122 0.00333 0.01641 0.01973 2.55560 D66 3.14069 -0.00079 0.00261 0.01452 0.01712 -3.12537 D67 0.06668 -0.00050 0.00392 0.01123 0.01515 0.08183 D68 3.05507 0.00143 -0.00502 0.03903 0.03401 3.08908 D69 -0.05376 -0.00053 0.00402 -0.01308 -0.00906 -0.06282 D70 -0.00017 -0.00016 -0.00329 0.02158 0.01832 0.01815 D71 -3.09302 -0.00052 -0.00386 0.01338 0.00952 -3.08350 D72 -0.01152 0.00057 0.00291 -0.02349 -0.02059 -0.03211 D73 -3.13847 -0.00015 0.00346 -0.00870 -0.00530 3.13941 D74 0.81792 0.00328 -0.00376 0.01538 0.01170 0.82963 D75 2.88464 0.00364 -0.00361 0.01314 0.00944 2.89409 D76 -1.25037 0.00267 -0.00587 0.01212 0.00622 -1.24414 D77 2.91369 0.00068 -0.00214 0.01746 0.01540 2.92909 D78 -1.30278 0.00104 -0.00200 0.01522 0.01314 -1.28964 D79 0.84540 0.00007 -0.00426 0.01419 0.00992 0.85532 D80 -1.25288 0.00040 -0.00536 0.01306 0.00781 -1.24507 D81 0.81384 0.00076 -0.00521 0.01083 0.00555 0.81939 D82 2.96202 -0.00021 -0.00747 0.00980 0.00233 2.96435 D83 0.66194 -0.00035 0.00628 0.02076 0.02698 0.68892 D84 2.74940 -0.00058 0.00548 0.02113 0.02656 2.77596 D85 -1.40161 -0.00049 0.00565 0.02325 0.02889 -1.37272 D86 2.74835 0.00124 0.00510 0.01329 0.01836 2.76672 D87 -1.44736 0.00101 0.00430 0.01366 0.01793 -1.42943 D88 0.68481 0.00110 0.00447 0.01578 0.02026 0.70507 D89 -1.40926 0.00048 0.00558 0.01916 0.02476 -1.38450 D90 0.67821 0.00025 0.00479 0.01953 0.02433 0.70254 D91 2.81038 0.00034 0.00495 0.02165 0.02666 2.83704 D92 -1.62555 0.00015 -0.01109 -0.01259 -0.02364 -1.64919 D93 0.36476 -0.00059 -0.01027 -0.01232 -0.02259 0.34216 D94 2.46532 0.00044 -0.01122 -0.01206 -0.02327 2.44205 D95 2.56004 -0.00114 -0.01036 -0.00856 -0.01890 2.54113 D96 -1.73284 -0.00189 -0.00954 -0.00829 -0.01786 -1.75070 D97 0.36772 -0.00085 -0.01048 -0.00803 -0.01853 0.34919 D98 0.42234 0.00032 -0.01118 -0.01076 -0.02196 0.40038 D99 2.41264 -0.00042 -0.01036 -0.01050 -0.02091 2.39173 D100 -1.76999 0.00061 -0.01130 -0.01024 -0.02159 -1.79157 D101 1.44774 -0.00004 0.00324 -0.00471 -0.00144 1.44630 D102 -0.66094 0.00007 0.00288 -0.00512 -0.00223 -0.66317 D103 -2.79145 -0.00014 0.00271 -0.00824 -0.00556 -2.79701 D104 -0.60913 0.00038 0.00253 -0.00457 -0.00196 -0.61110 D105 -2.71781 0.00049 0.00217 -0.00498 -0.00276 -2.72057 D106 1.43487 0.00028 0.00201 -0.00810 -0.00608 1.42878 D107 -2.70236 -0.00027 0.00399 -0.00342 0.00063 -2.70173 D108 1.47215 -0.00016 0.00363 -0.00383 -0.00017 1.47198 D109 -0.65836 -0.00037 0.00347 -0.00695 -0.00349 -0.66185 D110 0.01154 -0.00030 0.00249 -0.01192 -0.00944 0.00211 D111 3.11052 0.00000 0.00299 -0.00467 -0.00168 3.10884 D112 -3.13708 -0.00112 0.00295 -0.01549 -0.01257 3.13353 D113 -0.03810 -0.00082 0.00345 -0.00824 -0.00482 -0.04292 D114 0.02085 -0.00049 0.00261 -0.03395 -0.03132 -0.01047 D115 -3.06802 -0.00088 0.00201 -0.04285 -0.04084 -3.10886 D116 3.12833 0.00154 -0.00681 0.02031 0.01353 -3.14133 D117 0.03946 0.00115 -0.00741 0.01141 0.00400 0.04346 Item Value Threshold Converged? Maximum Force 0.011001 0.002500 NO RMS Force 0.001353 0.001667 YES Maximum Displacement 0.434136 0.010000 NO RMS Displacement 0.070955 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.930160 0.000000 3 P 2.964723 5.198547 0.000000 4 O 1.630911 1.633730 3.592894 0.000000 5 O 1.609973 4.100733 1.637828 2.498652 0.000000 6 O 3.510574 1.597532 5.458964 2.466255 4.709878 7 O 1.603355 3.455086 3.190590 2.480439 2.569376 8 O 3.103586 1.616688 5.919539 2.589990 4.585798 9 O 4.090393 6.219224 1.601334 4.603030 2.496636 10 O 3.390538 4.704393 1.598392 3.273930 2.491508 11 O 8.145226 6.278550 9.499515 7.239350 9.232107 12 O 5.274887 4.256264 6.672873 4.759150 6.383188 13 O 1.471888 3.449590 4.108738 2.634474 2.571433 14 O 4.081370 1.470133 6.015552 2.592901 4.957298 15 O 3.560541 6.022969 1.474338 4.511777 2.615113 16 O 7.158379 8.302304 8.508745 8.128247 8.154429 17 N 3.751076 4.356297 6.349620 4.479457 5.235195 18 N 6.327818 6.014716 7.726074 6.347278 7.485346 19 N 4.524244 4.498930 6.615763 4.809218 5.929632 20 N 5.254584 6.223972 7.176350 6.162125 6.482986 21 N 7.440802 7.804385 8.598057 7.879566 8.478015 22 C 4.876385 2.629638 6.871228 3.853510 6.141396 23 C 6.452981 5.550298 7.850295 6.102758 7.603540 24 C 5.690614 3.906967 7.247091 4.796091 6.824150 25 C 7.083682 5.176127 8.768862 6.241062 8.308015 26 C 7.163857 5.739201 8.923132 6.650219 8.466087 27 C 4.373161 4.975938 6.588996 5.066805 5.763635 28 C 5.561064 5.618475 7.224872 5.849456 6.807764 29 C 6.233404 7.150213 7.787858 7.072605 7.347894 30 C 6.343991 6.827161 7.801139 6.890490 7.482821 31 C 7.383164 7.355220 8.509465 7.557840 8.430333 32 H 2.179303 4.359741 3.379602 3.381849 2.906128 33 H 3.330942 2.191406 6.176087 2.948724 4.697875 34 H 4.176011 5.387639 2.155750 4.066724 3.347413 35 H 4.511391 6.903480 2.158175 5.275091 2.929270 36 H 8.279856 6.224721 9.538508 7.215847 9.288544 37 H 3.099424 3.372104 5.891500 3.596973 4.674620 38 H 3.913506 4.996114 6.414038 4.910189 5.253627 39 H 3.876754 3.577305 5.984055 3.924027 5.285892 40 H 5.463520 2.806460 7.400097 4.207680 6.638006 41 H 5.058105 2.964478 7.372462 4.269802 6.488668 42 H 7.188016 6.333495 8.250877 6.793354 8.197596 43 H 5.968803 4.168424 7.149508 4.914755 6.899313 44 H 7.389327 5.174308 9.306948 6.455423 8.687239 45 H 8.229714 6.818575 9.925612 7.739362 9.521008 46 H 6.858534 5.471329 8.908335 6.455280 8.277602 47 H 8.225276 8.053357 9.165243 8.285532 9.204452 6 7 8 9 10 6 O 0.000000 7 O 3.271061 0.000000 8 O 2.461534 3.621798 0.000000 9 O 6.732868 4.682016 6.979068 0.000000 10 O 4.793264 3.482362 5.800970 2.500557 0.000000 11 O 4.843705 7.294026 6.776108 10.889366 8.523899 12 O 2.679146 4.200253 4.651061 8.176558 6.004806 13 O 4.293984 2.640978 2.949705 4.979775 4.774658 14 O 2.647691 4.819292 2.631017 6.780415 5.326796 15 O 6.008980 3.212880 6.539830 2.623010 2.642756 16 O 7.548012 5.941995 7.537764 9.944330 9.073548 17 N 4.286704 3.381824 3.174787 7.643347 6.778806 18 N 4.610656 4.961435 5.902979 9.319812 7.429133 19 N 3.587205 3.453950 3.906988 8.134274 6.637324 20 N 5.691761 4.274817 5.309022 8.597243 7.696139 21 N 6.563120 5.960850 7.468513 10.182634 8.626540 22 C 1.438648 4.524984 3.111299 8.158483 6.133316 23 C 4.009825 5.243823 5.699787 9.399775 7.275596 24 C 2.396688 4.957234 4.476736 8.633611 6.391345 25 C 3.783086 6.310843 5.477673 10.177293 7.941152 26 C 4.312963 6.176132 5.718255 10.429593 8.314630 27 C 4.458068 3.482417 4.070023 8.026910 6.936142 28 C 4.460120 4.241116 5.222406 8.803813 7.183772 29 C 6.357278 5.001271 6.416383 9.274681 8.224279 30 C 5.756982 4.960476 6.324899 9.368038 7.956027 31 C 5.959878 5.908665 7.218875 10.109443 8.297165 32 H 4.155253 0.976688 4.302381 4.849025 4.001094 33 H 3.358435 4.177370 0.974876 7.065360 6.186993 34 H 5.231498 3.955389 6.517893 3.006188 0.973624 35 H 7.439019 5.085351 7.501036 0.973814 3.366712 36 H 4.887827 7.557639 6.899026 10.846968 8.443303 37 H 3.478617 2.987872 2.178623 7.146008 6.182532 38 H 5.122124 3.726208 3.775365 7.600595 7.063860 39 H 2.586212 2.880908 3.234755 7.486937 5.848249 40 H 2.086464 5.348381 3.480219 8.559250 6.535437 41 H 2.069343 4.712727 2.838397 8.687121 6.831972 42 H 4.747049 5.914899 6.656213 9.787814 7.565289 43 H 2.739400 5.290905 5.068793 8.460506 6.090555 44 H 4.011742 6.811840 5.354960 10.656423 8.493307 45 H 5.394299 7.188727 6.765807 11.447598 9.305015 46 H 4.219008 5.967520 5.157783 10.405213 8.450327 47 H 6.572709 6.737778 8.050846 10.754447 8.825923 11 12 13 14 15 11 O 0.000000 12 O 3.187086 0.000000 13 O 8.936531 6.124506 0.000000 14 O 6.690072 5.257902 4.518991 0.000000 15 O 9.679263 6.698728 4.587502 7.050128 0.000000 16 O 8.882530 6.425225 7.106613 9.747480 7.617147 17 N 7.596437 4.920525 3.243513 5.696695 6.264536 18 N 4.349091 2.329768 6.925839 7.219846 7.331837 19 N 5.629905 2.940097 4.751100 5.865219 6.389930 20 N 7.919824 5.231221 5.045001 7.649612 6.615971 21 N 6.411598 4.510005 7.872490 9.134944 7.848946 22 C 3.727529 2.413415 5.485702 3.253813 7.350102 23 C 2.941793 1.430761 7.178220 6.555711 7.686893 24 C 2.470759 1.431262 6.494689 4.565289 7.531979 25 C 1.418688 2.399123 7.737513 5.710499 8.977842 26 C 2.369443 2.340111 7.705127 6.559825 8.903408 27 C 7.028045 4.300040 4.235922 6.386136 6.267576 28 C 5.383463 2.898031 5.949334 6.953011 6.792350 29 C 7.814151 5.286890 6.247747 8.584355 7.044956 30 C 6.512571 4.173181 6.627380 8.210226 7.134237 31 C 5.200373 3.593789 7.975438 8.586377 7.907357 32 H 7.904024 4.735939 2.874492 5.743631 3.009283 33 H 7.684131 5.625446 2.823361 2.836149 6.884215 34 H 8.480057 6.048232 5.593099 6.026372 2.755311 35 H 11.638629 8.816267 5.204230 7.535413 2.734064 36 H 0.970214 3.656700 9.125692 6.438259 9.844170 37 H 7.230413 4.595306 2.663856 4.692391 6.027971 38 H 8.599886 5.860534 3.124012 6.300588 6.265290 39 H 5.214419 2.348240 4.302716 4.941287 5.938053 40 H 3.908396 3.355101 6.045293 2.892954 8.041708 41 H 4.080583 2.774451 5.397941 3.702806 7.764533 42 H 2.787522 2.085405 8.038789 7.261201 8.033759 43 H 2.530472 2.060005 6.941870 4.617511 7.520679 44 H 2.085955 3.273226 7.899954 5.522125 9.626689 45 H 2.486693 3.300761 8.753855 7.591409 9.838655 46 H 3.312356 2.740193 7.202516 6.357122 8.898017 47 H 5.037737 4.009029 8.913056 9.203744 8.563820 16 17 18 19 20 16 O 0.000000 17 N 4.608971 0.000000 18 N 4.600014 4.807278 0.000000 19 N 4.105815 2.339103 2.481664 0.000000 20 N 2.298725 2.310928 4.085824 2.408875 0.000000 21 N 3.070337 5.463904 2.252643 3.590103 3.769008 22 C 7.830348 4.813199 4.365812 3.749642 6.070442 23 C 6.007089 5.406168 1.442547 3.134423 5.214283 24 C 7.661302 5.540851 3.546144 3.865925 6.267050 25 C 8.000511 6.287055 3.695699 4.463026 6.798622 26 C 6.732522 5.709613 2.527294 3.650251 5.778894 27 C 3.478428 1.373578 3.667372 1.411791 1.294734 28 C 3.593580 3.569426 1.374325 1.384658 2.725899 29 C 1.218237 3.636470 3.607378 2.888433 1.416894 30 C 2.387193 4.100751 2.213524 2.441625 2.421560 31 C 4.275542 5.749554 1.396947 3.553408 4.495354 32 H 5.298705 3.313922 5.062746 3.540563 3.801474 33 H 8.091268 3.545331 6.819284 4.704141 5.812368 34 H 9.180703 7.319806 7.401626 6.919864 8.001793 35 H 9.966136 7.867688 9.779808 8.514619 8.713044 36 H 9.682402 8.087449 5.153497 6.250124 8.603301 37 H 5.491644 1.013226 4.968109 2.536844 3.213786 38 H 4.648387 1.011258 5.642687 3.232781 2.465837 39 H 5.006911 2.576440 2.763002 1.017690 3.244204 40 H 8.906997 5.682619 5.382376 4.813737 7.099862 41 H 7.339021 4.206221 4.211570 3.275858 5.508271 42 H 6.588141 6.421505 2.050310 4.128924 6.070062 43 H 8.475230 6.399168 4.282267 4.778078 7.141565 44 H 8.572048 6.454666 4.535576 4.909541 7.209914 45 H 7.099101 6.592585 3.014317 4.501567 6.425548 46 H 6.269143 4.948615 2.676388 3.098707 5.130690 47 H 5.200367 6.791459 2.159183 4.542046 5.575686 21 22 23 24 25 21 N 0.000000 22 C 6.504177 0.000000 23 C 3.633382 3.475576 0.000000 24 C 5.791439 1.523637 2.341948 0.000000 25 C 5.871921 2.557447 2.372485 1.557375 0.000000 26 C 4.533229 3.313844 1.534661 2.397317 1.528399 27 C 4.096689 4.841600 4.516298 5.190674 5.822448 28 C 2.258684 4.461427 2.540237 4.091105 4.457953 29 C 2.597131 6.614081 4.956336 6.485565 6.869476 30 C 1.386435 5.832170 3.625794 5.426264 5.699160 31 C 1.302800 5.747039 2.536082 4.818718 4.807977 32 H 5.684262 5.319882 5.593998 5.660218 6.925155 33 H 8.285972 4.004059 6.662828 5.417396 6.380976 34 H 8.532751 6.482913 7.241929 6.517720 8.035915 35 H 10.460362 8.873457 9.982145 9.360394 10.886632 36 H 7.271417 3.791123 3.715501 2.676635 1.960889 37 H 5.984769 4.111034 5.310445 5.025715 5.903651 38 H 6.023936 5.758331 6.343550 6.518257 7.296839 39 H 4.283128 2.908319 2.993101 3.151830 4.030891 40 H 7.556111 1.095997 4.365441 2.163097 2.919254 41 H 6.225633 1.096646 3.529814 2.169982 2.714204 42 H 3.891478 4.231800 1.096540 2.862610 2.773036 43 H 6.490145 2.158518 3.020964 1.098030 2.193651 44 H 6.659262 2.603470 3.339118 2.214527 1.100343 45 H 4.684720 4.344433 2.207252 3.353417 2.179273 46 H 4.501223 3.252007 2.165755 2.826953 2.181900 47 H 2.132119 6.253512 2.815403 5.122363 4.944533 26 27 28 29 30 26 C 0.000000 27 C 4.992281 0.000000 28 C 3.341629 2.336500 0.000000 29 C 5.664336 2.381721 2.459567 0.000000 30 C 4.439793 2.728193 1.374033 1.471965 0.000000 31 C 3.534226 4.461304 2.193269 3.584087 2.136382 32 H 6.600364 3.280888 4.199535 4.485614 4.655521 33 H 6.635567 4.648702 6.058215 7.025711 7.084240 34 H 8.386635 7.310998 7.289189 8.372425 8.005305 35 H 11.040237 8.262386 9.173485 9.394218 9.620333 36 H 3.225254 7.635285 6.131061 8.584656 7.316813 37 H 5.569595 2.083625 3.895289 4.448566 4.682704 38 H 6.697063 2.016511 4.340957 3.875778 4.639756 39 H 3.557479 2.098853 2.056563 3.799649 3.271567 40 H 4.004855 5.848556 5.541702 7.689363 6.913530 41 H 3.101651 4.279752 4.113168 6.126383 5.447375 42 H 2.179044 5.475504 3.353618 5.637942 4.221555 43 H 3.260207 6.077901 4.938385 7.322458 6.229890 44 H 2.198225 6.170100 5.112412 7.423982 6.367643 45 H 1.092264 5.784423 3.973041 6.134699 4.850342 46 H 1.094309 4.316308 3.042564 5.177095 4.142496 47 H 3.754821 5.525772 3.222576 4.615648 3.195716 31 32 33 34 35 31 C 0.000000 32 H 5.833578 0.000000 33 H 8.111905 4.789826 0.000000 34 H 8.158461 4.389851 6.987517 0.000000 35 H 10.500544 5.080263 7.532758 3.798632 0.000000 36 H 6.059494 8.249725 7.771900 8.403537 11.646844 37 H 6.073707 3.199800 2.601410 6.788845 7.462922 38 H 6.466831 3.468162 3.932195 7.643680 7.705678 39 H 4.013280 3.232063 4.118436 6.163189 7.954603 40 H 6.745999 6.205997 4.226795 6.917268 9.328696 41 H 5.594050 5.397085 3.703794 7.237241 9.327582 42 H 2.628328 6.250392 7.628235 7.395688 10.393060 43 H 5.445016 6.055236 5.974317 6.126991 9.252793 44 H 5.682803 7.467943 6.174681 8.684908 11.374490 45 H 3.649067 7.556872 7.665415 9.320327 12.050931 46 H 3.760785 6.347849 6.020820 8.630466 10.966355 47 H 1.083323 6.712492 8.973163 8.593110 11.182928 36 37 38 39 40 36 H 0.000000 37 H 7.617108 0.000000 38 H 9.087263 1.717167 0.000000 39 H 5.711380 2.366468 3.514366 0.000000 40 H 3.725024 4.899566 6.592923 3.977825 0.000000 41 H 4.317846 3.588822 5.174483 2.626881 1.785988 42 H 3.549454 6.327774 7.332905 3.974550 5.009412 43 H 2.402955 5.818813 7.342281 3.991287 2.429980 44 H 2.352046 6.012383 7.459095 4.480476 2.662368 45 H 3.432420 6.540239 7.557240 4.549792 4.933458 46 H 4.080455 4.866250 5.927052 3.149747 3.997933 47 H 5.900619 7.060124 7.532245 4.894567 7.177931 41 42 43 44 45 41 H 0.000000 42 H 4.457374 0.000000 43 H 3.069413 3.203695 0.000000 44 H 2.553576 3.842061 2.839173 0.000000 45 H 4.110220 2.455317 4.073558 2.716091 0.000000 46 H 2.689783 3.063650 3.857784 2.441593 1.781840 47 H 6.201405 2.482582 5.610693 5.881048 3.629384 46 47 46 H 0.000000 47 H 4.222970 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.639532 0.312878 0.770603 2 15 0 -1.342199 -2.269091 1.256607 3 15 0 -4.289155 0.902427 -1.621207 4 8 0 -2.434817 -1.288583 0.539763 5 8 0 -4.005198 0.565223 -0.043823 6 8 0 -0.112575 -2.069208 0.256518 7 8 0 -1.457956 0.884496 -0.150201 8 8 0 -0.795861 -1.449740 2.538738 9 8 0 -5.887187 0.809908 -1.665994 10 8 0 -3.835864 -0.469984 -2.303753 11 8 0 4.040373 -3.664665 -1.658951 12 8 0 2.007368 -1.259847 -1.167772 13 8 0 -2.712670 0.761812 2.170447 14 8 0 -1.854711 -3.624628 1.503872 15 8 0 -3.678496 2.159479 -2.090877 16 8 0 2.905731 4.838041 0.646676 17 7 0 0.420912 1.482031 2.597441 18 7 0 3.410566 0.596919 -1.061585 19 7 0 1.848930 0.875618 0.846890 20 7 0 1.699886 3.147721 1.633028 21 7 0 4.103155 2.732961 -1.240593 22 6 0 1.116471 -2.783284 0.478439 23 6 0 3.362676 -0.823516 -1.308597 24 6 0 1.978767 -2.634084 -0.768819 25 6 0 3.456021 -3.058196 -0.517284 26 6 0 4.145253 -1.707237 -0.327885 27 6 0 1.334086 1.906100 1.663098 28 6 0 2.759881 1.324701 -0.094264 29 6 0 2.622193 3.653846 0.683936 30 6 0 3.186410 2.626067 -0.206015 31 6 0 4.196118 1.532763 -1.738759 32 1 0 -1.405159 1.859721 -0.142065 33 1 0 -1.407460 -1.473694 3.297524 34 1 0 -3.600435 -0.343558 -3.239986 35 1 0 -6.300478 1.673416 -1.487506 36 1 0 3.573053 -4.493621 -1.848053 37 1 0 -0.071766 0.604241 2.481778 38 1 0 -0.095914 2.224964 3.048644 39 1 0 1.226950 0.121697 0.563274 40 1 0 0.907121 -3.841796 0.670624 41 1 0 1.619539 -2.352823 1.352659 42 1 0 3.712103 -0.980622 -2.336030 43 1 0 1.549612 -3.223500 -1.589845 44 1 0 3.548689 -3.705310 0.367820 45 1 0 5.211348 -1.767299 -0.557833 46 1 0 4.018525 -1.331383 0.692010 47 1 0 4.821067 1.228194 -2.569581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1536015 0.0901660 0.0731217 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4235.9982967011 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65466658 A.U. after 12 cycles Convg = 0.7638D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009135577 RMS 0.001398761 Step number 20 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00347 0.00420 0.00651 0.00837 0.01354 Eigenvalues --- 0.01748 0.01982 0.02133 0.02297 0.02352 Eigenvalues --- 0.02477 0.02806 0.02810 0.03038 0.03100 Eigenvalues --- 0.03285 0.03498 0.03621 0.03756 0.04170 Eigenvalues --- 0.04464 0.04741 0.04888 0.05075 0.05214 Eigenvalues --- 0.05273 0.05442 0.05470 0.05501 0.05523 Eigenvalues --- 0.05566 0.05806 0.05910 0.06014 0.06184 Eigenvalues --- 0.06463 0.06915 0.07380 0.07536 0.08303 Eigenvalues --- 0.09287 0.11400 0.11676 0.12016 0.12153 Eigenvalues --- 0.13192 0.13712 0.13764 0.14184 0.14592 Eigenvalues --- 0.14711 0.15216 0.15577 0.15812 0.16000 Eigenvalues --- 0.16003 0.16004 0.16020 0.16142 0.16260 Eigenvalues --- 0.17100 0.17192 0.17862 0.18343 0.20082 Eigenvalues --- 0.20262 0.20760 0.21335 0.21530 0.21717 Eigenvalues --- 0.21767 0.23455 0.23622 0.23770 0.24238 Eigenvalues --- 0.24856 0.24875 0.24978 0.25025 0.25060 Eigenvalues --- 0.25238 0.25817 0.27470 0.27583 0.28323 Eigenvalues --- 0.33899 0.34052 0.34252 0.34273 0.34291 Eigenvalues --- 0.34381 0.34483 0.36274 0.37369 0.38642 Eigenvalues --- 0.39417 0.40066 0.41635 0.44041 0.44893 Eigenvalues --- 0.47473 0.50897 0.51112 0.51686 0.52663 Eigenvalues --- 0.54382 0.55991 0.56554 0.59772 0.60473 Eigenvalues --- 0.60938 0.61206 0.62463 0.64606 0.67234 Eigenvalues --- 0.73518 0.76595 0.76810 0.76888 0.79028 Eigenvalues --- 0.81737 0.91616 0.92841 0.93666 0.95379 Eigenvalues --- 0.95765 0.97840 0.98400 0.99967 0.99992 Eigenvalues --- 1.00140 1.03021 1.05005 33.92126 58.11155 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.639 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.26603 -0.00186 -0.76100 0.49683 Cosine: 0.877 > 0.710 Length: 1.305 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.05140249 RMS(Int)= 0.00147620 Iteration 2 RMS(Cart)= 0.00258297 RMS(Int)= 0.00005072 Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00005065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08198 -0.00422 0.00238 -0.00248 -0.00010 3.08188 R2 3.04241 0.00014 0.00187 -0.00059 0.00128 3.04369 R3 3.02990 0.00091 0.00100 0.00014 0.00114 3.03104 R4 2.78147 -0.00053 0.00037 -0.00012 0.00025 2.78171 R5 3.08730 0.00002 0.00340 0.00015 0.00355 3.09085 R6 3.01890 0.00237 0.00182 0.00078 0.00260 3.02150 R7 3.05510 0.00149 0.00031 -0.00114 -0.00083 3.05426 R8 2.77815 -0.00099 0.00007 -0.00065 -0.00058 2.77757 R9 3.09505 0.00005 -0.00008 -0.00199 -0.00206 3.09298 R10 3.02608 0.00044 0.00128 -0.00135 -0.00006 3.02602 R11 3.02052 0.00040 0.00162 -0.00050 0.00111 3.02163 R12 2.78610 -0.00020 0.00035 0.00054 0.00088 2.78698 R13 2.71865 0.00494 0.00060 0.00281 0.00341 2.72206 R14 1.84567 -0.00115 0.00083 -0.00074 0.00009 1.84577 R15 1.84225 -0.00070 0.00062 -0.00107 -0.00045 1.84180 R16 1.84024 -0.00104 0.00046 -0.00132 -0.00086 1.83938 R17 1.83988 -0.00128 0.00040 -0.00160 -0.00120 1.83868 R18 2.68093 0.00067 -0.00012 0.00085 0.00073 2.68166 R19 1.83344 0.00000 -0.00004 -0.00002 -0.00006 1.83338 R20 2.70375 0.00199 -0.00068 0.00177 0.00102 2.70476 R21 2.70469 0.00223 -0.00040 0.00181 0.00147 2.70616 R22 2.30213 0.00062 0.00000 0.00073 0.00073 2.30286 R23 2.59569 -0.00423 -0.00237 -0.00382 -0.00619 2.58950 R24 1.91472 -0.00237 -0.00161 -0.00206 -0.00367 1.91105 R25 1.91100 -0.00098 -0.00087 -0.00108 -0.00195 1.90905 R26 2.72602 0.00113 0.00016 0.00010 0.00027 2.72629 R27 2.59710 0.00090 0.00033 0.00030 0.00059 2.59769 R28 2.63985 -0.00053 0.00057 -0.00127 -0.00074 2.63911 R29 2.66790 -0.00289 -0.00133 -0.00401 -0.00533 2.66257 R30 2.61662 -0.00216 -0.00183 -0.00277 -0.00458 2.61204 R31 1.92316 -0.00157 -0.00092 -0.00196 -0.00288 1.92027 R32 2.44669 0.00070 0.00012 0.00139 0.00151 2.44821 R33 2.67754 -0.00157 0.00120 -0.00119 -0.00000 2.67754 R34 2.61998 -0.00119 0.00049 -0.00099 -0.00045 2.61953 R35 2.46193 -0.00029 -0.00023 0.00046 0.00025 2.46219 R36 2.87926 0.00092 0.00123 -0.00247 -0.00124 2.87801 R37 2.07113 -0.00024 -0.00035 -0.00023 -0.00058 2.07056 R38 2.07236 -0.00023 0.00044 -0.00033 0.00011 2.07247 R39 2.90009 -0.00032 -0.00006 -0.00014 -0.00031 2.89978 R40 2.07216 0.00003 -0.00007 0.00020 0.00013 2.07229 R41 2.94301 -0.00089 0.00144 -0.00301 -0.00146 2.94156 R42 2.07498 -0.00014 0.00015 -0.00019 -0.00004 2.07494 R43 2.88826 -0.00095 0.00004 0.00071 0.00076 2.88902 R44 2.07935 -0.00008 0.00005 -0.00013 -0.00007 2.07927 R45 2.06408 -0.00014 -0.00000 -0.00037 -0.00037 2.06371 R46 2.06794 0.00017 0.00016 0.00038 0.00054 2.06849 R47 2.59655 0.00150 0.00006 0.00132 0.00139 2.59793 R48 2.78161 -0.00180 0.00027 -0.00242 -0.00217 2.77944 R49 2.04718 -0.00054 -0.00012 -0.00094 -0.00106 2.04613 A1 1.76072 -0.00016 0.00119 -0.00352 -0.00233 1.75839 A2 1.74801 0.00080 -0.00002 0.00253 0.00251 1.75052 A3 2.02678 -0.00081 -0.00161 -0.00083 -0.00244 2.02434 A4 1.85325 0.00000 -0.00119 0.00014 -0.00105 1.85220 A5 1.97267 -0.00027 0.00161 0.00174 0.00335 1.97602 A6 2.06470 0.00046 0.00000 -0.00045 -0.00045 2.06425 A7 1.73654 0.00298 -0.00108 -0.00148 -0.00257 1.73398 A8 1.84400 0.00090 -0.00229 0.00102 -0.00127 1.84273 A9 1.97581 -0.00215 0.00035 0.00109 0.00144 1.97725 A10 1.74462 0.00111 -0.00011 0.00150 0.00139 1.74601 A11 2.08173 -0.00202 0.00019 -0.00125 -0.00105 2.08067 A12 2.03950 0.00006 0.00218 -0.00077 0.00142 2.04092 A13 1.75998 -0.00000 0.00028 0.00127 0.00155 1.76153 A14 1.75719 0.00044 0.00086 0.00178 0.00264 1.75983 A15 1.99384 -0.00012 -0.00126 -0.00198 -0.00323 1.99061 A16 1.79410 0.00009 0.00004 0.00196 0.00199 1.79610 A17 2.04170 0.00005 0.00030 0.00065 0.00095 2.04265 A18 2.06984 -0.00035 -0.00005 -0.00280 -0.00285 2.06699 A19 2.22833 0.00914 0.00958 0.00373 0.01331 2.24164 A20 2.30034 -0.00369 -0.00452 -0.02107 -0.02560 2.27475 A21 2.09311 -0.00192 -0.00148 0.00080 -0.00068 2.09244 A22 1.97255 0.00085 -0.00284 0.00247 -0.00038 1.97217 A23 1.97448 0.00010 0.00133 0.00164 0.00297 1.97745 A24 1.94676 -0.00014 -0.00085 -0.00133 -0.00218 1.94458 A25 1.94733 -0.00019 -0.00021 -0.00109 -0.00130 1.94603 A26 1.90043 -0.00005 0.00087 -0.00083 0.00004 1.90047 A27 1.91684 -0.00057 -0.00140 -0.00238 -0.00384 1.91300 A28 2.10956 0.00054 0.00262 -0.00051 0.00206 2.11162 A29 2.00034 -0.00027 0.00048 -0.00089 -0.00046 1.99989 A30 2.02516 -0.00004 0.00365 0.00056 0.00416 2.02931 A31 2.24752 0.00389 -0.00322 0.00231 -0.00056 2.24696 A32 2.20845 -0.00369 0.00212 -0.00200 0.00046 2.20892 A33 1.82624 -0.00024 0.00015 -0.00006 0.00029 1.82653 A34 1.97811 0.00077 0.00229 0.00256 0.00484 1.98295 A35 2.07028 0.00009 0.00403 0.00130 0.00529 2.07557 A36 2.04084 -0.00007 0.00065 0.00018 0.00075 2.04158 A37 2.14363 -0.00020 0.00017 0.00005 0.00021 2.14384 A38 1.83536 -0.00019 0.00043 -0.00015 0.00035 1.83572 A39 1.88453 0.00128 -0.00145 -0.00094 -0.00240 1.88212 A40 1.92116 -0.00218 -0.00022 -0.00006 -0.00029 1.92087 A41 1.89657 0.00103 0.00053 0.00090 0.00139 1.89796 A42 1.92434 -0.00146 0.00219 0.00178 0.00402 1.92836 A43 1.93319 0.00128 -0.00050 -0.00202 -0.00246 1.93073 A44 1.90386 0.00006 -0.00069 0.00031 -0.00030 1.90356 A45 1.89113 0.00294 -0.00317 -0.00168 -0.00472 1.88641 A46 1.81783 0.00044 -0.00318 0.00294 -0.00036 1.81747 A47 1.92878 -0.00176 0.00006 0.00124 0.00133 1.93011 A48 2.02713 -0.00210 0.00614 0.00373 0.00989 2.03702 A49 1.86601 -0.00030 -0.00068 0.00231 0.00161 1.86761 A50 1.93239 0.00078 0.00053 -0.00847 -0.00792 1.92448 A51 1.91082 0.00151 -0.00295 -0.00062 -0.00359 1.90723 A52 1.86245 -0.00104 -0.00214 0.00161 -0.00045 1.86200 A53 1.89104 0.00070 0.00155 0.00169 0.00321 1.89424 A54 1.95838 0.00100 0.00384 -0.00352 0.00031 1.95869 A55 1.91594 -0.00189 0.00099 -0.00355 -0.00249 1.91345 A56 1.92337 -0.00022 -0.00149 0.00469 0.00314 1.92651 A57 1.95751 -0.00077 -0.00025 -0.00222 -0.00254 1.95497 A58 1.86694 -0.00158 0.00009 -0.00150 -0.00143 1.86551 A59 1.94038 0.00042 0.00076 -0.00215 -0.00137 1.93901 A60 1.77936 0.00209 -0.00086 0.00250 0.00176 1.78112 A61 1.94976 -0.00039 -0.00064 0.00189 0.00124 1.95100 A62 1.96294 0.00028 0.00081 0.00175 0.00250 1.96544 A63 1.77199 -0.00043 -0.00406 -0.00040 -0.00452 1.76748 A64 1.97670 0.00013 0.00116 0.00048 0.00168 1.97838 A65 1.91639 0.00005 -0.00035 -0.00059 -0.00097 1.91542 A66 1.94492 -0.00021 0.00140 0.00366 0.00508 1.95000 A67 1.94643 0.00051 0.00028 -0.00303 -0.00276 1.94366 A68 1.90512 -0.00004 0.00128 -0.00023 0.00103 1.90615 A69 1.99364 0.00099 0.00102 0.00148 0.00249 1.99613 A70 2.09404 -0.00130 0.00067 -0.00058 0.00007 2.09412 A71 2.19384 0.00028 -0.00161 -0.00117 -0.00276 2.19108 A72 2.23717 0.00186 0.00063 0.00218 0.00281 2.23999 A73 1.87270 -0.00081 0.00002 -0.00048 -0.00052 1.87218 A74 2.17327 -0.00106 -0.00067 -0.00180 -0.00248 2.17079 A75 2.11673 0.00001 -0.00015 -0.00039 -0.00054 2.11619 A76 2.17854 0.00025 -0.00007 0.00002 -0.00006 2.17849 A77 1.98786 -0.00025 0.00017 0.00051 0.00062 1.98848 A78 1.91662 0.00046 -0.00024 -0.00001 -0.00016 1.91645 A79 2.27941 -0.00097 0.00053 -0.00028 0.00025 2.27966 A80 2.08650 0.00051 -0.00034 0.00031 -0.00009 2.08642 A81 1.97325 0.00084 -0.00035 0.00042 0.00019 1.97344 A82 2.10345 -0.00020 0.00023 0.00084 0.00125 2.10470 A83 2.20610 -0.00060 -0.00006 -0.00131 -0.00119 2.20491 D1 -2.98663 -0.00019 0.00224 0.02119 0.02344 -2.96319 D2 1.39711 -0.00036 0.00320 0.02128 0.02447 1.42158 D3 -0.84787 -0.00107 0.00421 0.02042 0.02463 -0.82323 D4 -1.51857 -0.00145 -0.01873 -0.06464 -0.08336 -1.60193 D5 0.29739 -0.00064 -0.01864 -0.06310 -0.08175 0.21564 D6 2.58861 -0.00023 -0.01839 -0.06227 -0.08067 2.50795 D7 -3.13338 -0.00021 -0.01016 -0.01091 -0.02107 3.12874 D8 1.32460 -0.00032 -0.01112 -0.00805 -0.01917 1.30543 D9 -0.91344 -0.00031 -0.01226 -0.01023 -0.02249 -0.93593 D10 -1.52149 -0.00300 -0.00194 -0.04288 -0.04482 -1.56630 D11 0.28034 -0.00063 -0.00294 -0.04153 -0.04447 0.23587 D12 2.53340 -0.00138 -0.00164 -0.04096 -0.04259 2.49080 D13 -3.12147 0.00295 -0.01076 0.00829 -0.00247 -3.12394 D14 1.27875 0.00105 -0.00807 0.00723 -0.00086 1.27789 D15 -0.96618 0.00138 -0.01104 0.00781 -0.00323 -0.96941 D16 1.37843 -0.00218 0.00007 0.00775 0.00781 1.38624 D17 -3.10889 0.00157 -0.00171 0.00691 0.00521 -3.10368 D18 -0.83655 -0.00011 -0.00011 0.00600 0.00591 -0.83064 D19 3.01428 0.00054 -0.00191 0.00829 0.00639 3.02067 D20 1.17469 0.00034 -0.00223 0.00547 0.00324 1.17794 D21 -1.06358 0.00053 -0.00205 0.00886 0.00681 -1.05678 D22 1.58237 -0.00007 0.00399 0.02343 0.02742 1.60979 D23 -2.89078 0.00042 0.00499 0.02616 0.03116 -2.85962 D24 -0.59071 0.00005 0.00519 0.02460 0.02979 -0.56092 D25 -2.74464 0.00041 0.00637 0.02935 0.03572 -2.70892 D26 1.72634 0.00027 0.00582 0.02702 0.03284 1.75918 D27 -0.55684 0.00040 0.00541 0.02649 0.03190 -0.52495 D28 2.93225 -0.00310 0.01294 0.02903 0.04197 2.97423 D29 0.83080 -0.00082 0.01124 0.02748 0.03873 0.86953 D30 -1.25307 -0.00023 0.01187 0.02658 0.03842 -1.21465 D31 -1.12508 0.00052 -0.00358 -0.00451 -0.00805 -1.13313 D32 -3.06199 -0.00071 -0.00250 -0.00556 -0.00812 -3.07011 D33 1.07199 -0.00027 -0.00403 -0.00540 -0.00942 1.06257 D34 -2.66063 0.00051 -0.02073 -0.00338 -0.02417 -2.68480 D35 -0.49245 -0.00016 -0.01702 0.00182 -0.01522 -0.50767 D36 1.58343 0.00014 -0.01815 -0.00587 -0.02408 1.55935 D37 2.21613 0.00210 0.01314 -0.00240 0.01072 2.22685 D38 0.09287 0.00066 0.01150 0.00123 0.01265 0.10552 D39 -1.97793 0.00112 0.01358 -0.00605 0.00751 -1.97042 D40 -0.36361 0.00054 0.00533 0.00058 0.00593 -0.35769 D41 2.83640 0.00095 0.00389 0.00556 0.00946 2.84586 D42 -2.92477 0.00016 -0.00757 0.00189 -0.00569 -2.93046 D43 0.27524 0.00057 -0.00901 0.00688 -0.00215 0.27309 D44 0.72582 0.00278 -0.00509 -0.00906 -0.01419 0.71163 D45 -1.31160 0.00142 -0.00263 -0.01391 -0.01644 -1.32804 D46 2.80497 0.00210 -0.00704 -0.00722 -0.01425 2.79072 D47 -2.47050 0.00170 -0.00686 -0.00166 -0.00861 -2.47911 D48 1.77528 0.00034 -0.00441 -0.00652 -0.01086 1.76441 D49 -0.39134 0.00103 -0.00881 0.00017 -0.00867 -0.40002 D50 -0.05486 0.00044 0.00631 0.00578 0.01215 -0.04271 D51 3.07608 -0.00053 0.00458 -0.00459 0.00005 3.07613 D52 3.13217 0.00146 0.00782 -0.00030 0.00751 3.13968 D53 -0.02008 0.00049 0.00609 -0.01066 -0.00459 -0.02467 D54 -3.06381 -0.00066 -0.01181 0.00350 -0.00826 -3.07206 D55 0.04982 0.00064 0.00131 0.00147 0.00279 0.05261 D56 0.03370 -0.00139 -0.01335 0.00954 -0.00378 0.02992 D57 -3.13586 -0.00009 -0.00024 0.00751 0.00726 -3.12860 D58 3.13385 0.00117 -0.00495 0.00186 -0.00308 3.13077 D59 -0.07006 0.00068 -0.00331 -0.00343 -0.00672 -0.07678 D60 0.64018 0.00004 -0.01533 -0.00413 -0.01949 0.62069 D61 -2.56373 -0.00046 -0.01368 -0.00941 -0.02313 -2.58686 D62 -3.10360 -0.00108 0.00232 -0.00405 -0.00169 -3.10530 D63 0.05034 0.00004 0.00432 0.00795 0.01229 0.06263 D64 -0.59834 0.00009 0.01390 0.00224 0.01613 -0.58221 D65 2.55560 0.00120 0.01590 0.01424 0.03011 2.58571 D66 -3.12537 -0.00149 -0.00069 -0.01450 -0.01521 -3.14059 D67 0.08183 -0.00105 -0.00240 -0.00901 -0.01146 0.07037 D68 3.08908 -0.00011 0.00333 0.00081 0.00413 3.09321 D69 -0.06282 0.00059 0.00662 0.01560 0.02218 -0.04063 D70 0.01815 -0.00133 -0.01015 -0.00291 -0.01308 0.00506 D71 -3.08350 -0.00138 -0.00951 -0.00353 -0.01306 -3.09656 D72 -0.03211 0.00167 0.01453 -0.00421 0.01032 -0.02179 D73 3.13941 0.00026 0.00056 -0.00208 -0.00153 3.13788 D74 0.82963 0.00325 0.00948 0.00857 0.01802 0.84765 D75 2.89409 0.00357 0.00729 0.00799 0.01531 2.90940 D76 -1.24414 0.00262 0.00872 0.00902 0.01777 -1.22637 D77 2.92909 0.00052 0.00960 0.00897 0.01855 2.94764 D78 -1.28964 0.00084 0.00741 0.00839 0.01585 -1.27379 D79 0.85532 -0.00011 0.00883 0.00942 0.01830 0.87362 D80 -1.24507 0.00047 0.01008 0.00922 0.01922 -1.22585 D81 0.81939 0.00079 0.00788 0.00864 0.01651 0.83590 D82 2.96435 -0.00016 0.00931 0.00966 0.01896 2.98331 D83 0.68892 -0.00066 0.01512 -0.00471 0.01042 0.69934 D84 2.77596 -0.00111 0.01487 -0.00037 0.01450 2.79046 D85 -1.37272 -0.00104 0.01707 -0.00078 0.01630 -1.35642 D86 2.76672 0.00214 0.01249 -0.00264 0.00983 2.77655 D87 -1.42943 0.00169 0.01224 0.00169 0.01392 -1.41551 D88 0.70507 0.00176 0.01444 0.00129 0.01572 0.72079 D89 -1.38450 0.00078 0.01659 -0.00364 0.01295 -1.37155 D90 0.70254 0.00033 0.01635 0.00069 0.01704 0.71958 D91 2.83704 0.00040 0.01855 0.00029 0.01884 2.85588 D92 -1.64919 0.00022 -0.00069 -0.00282 -0.00350 -1.65269 D93 0.34216 -0.00080 -0.00114 -0.00413 -0.00525 0.33691 D94 2.44205 0.00057 -0.00100 0.00029 -0.00068 2.44137 D95 2.54113 -0.00155 0.00209 -0.00105 0.00100 2.54214 D96 -1.75070 -0.00256 0.00163 -0.00236 -0.00075 -1.75145 D97 0.34919 -0.00120 0.00178 0.00206 0.00383 0.35302 D98 0.40038 0.00034 -0.00090 0.00259 0.00173 0.40210 D99 2.39173 -0.00067 -0.00135 0.00128 -0.00003 2.39170 D100 -1.79157 0.00069 -0.00120 0.00571 0.00455 -1.78702 D101 1.44630 -0.00009 -0.00896 0.00358 -0.00534 1.44096 D102 -0.66317 0.00011 -0.00861 0.00152 -0.00708 -0.67025 D103 -2.79701 -0.00004 -0.01145 0.00138 -0.01007 -2.80708 D104 -0.61110 0.00046 -0.00833 0.00553 -0.00273 -0.61383 D105 -2.72057 0.00065 -0.00798 0.00347 -0.00447 -2.72504 D106 1.42878 0.00050 -0.01082 0.00333 -0.00746 1.42132 D107 -2.70173 -0.00046 -0.00745 0.00096 -0.00647 -2.70820 D108 1.47198 -0.00027 -0.00711 -0.00110 -0.00821 1.46377 D109 -0.66185 -0.00042 -0.00994 -0.00125 -0.01120 -0.67305 D110 0.00211 0.00049 0.00223 0.00880 0.01104 0.01314 D111 3.10884 0.00050 0.00169 0.00933 0.01103 3.11986 D112 3.13353 -0.00041 0.00060 -0.00106 -0.00042 3.13311 D113 -0.04292 -0.00040 0.00006 -0.00053 -0.00043 -0.04335 D114 -0.01047 0.00091 -0.00269 0.00519 0.00249 -0.00797 D115 -3.10886 0.00086 -0.00200 0.00452 0.00252 -3.10634 D116 -3.14133 0.00019 -0.00612 -0.01020 -0.01631 3.12555 D117 0.04346 0.00014 -0.00544 -0.01087 -0.01628 0.02718 Item Value Threshold Converged? Maximum Force 0.009136 0.002500 NO RMS Force 0.001399 0.001667 YES Maximum Displacement 0.318119 0.010000 NO RMS Displacement 0.051357 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.941319 0.000000 3 P 2.947132 5.228695 0.000000 4 O 1.630858 1.635609 3.618551 0.000000 5 O 1.610651 4.102000 1.636737 2.496728 0.000000 6 O 3.544878 1.598907 5.493250 2.466057 4.729516 7 O 1.603959 3.484423 3.143395 2.483466 2.569386 8 O 3.113913 1.616247 5.926257 2.589894 4.594227 9 O 4.087668 6.229202 1.601300 4.612529 2.497361 10 O 3.372829 4.758754 1.598979 3.322420 2.493835 11 O 8.171857 6.282861 9.530577 7.236445 9.249834 12 O 5.304388 4.251234 6.719795 4.759978 6.422866 13 O 1.472019 3.453765 4.083098 2.632539 2.574955 14 O 4.078629 1.469825 6.055766 2.595482 4.940789 15 O 3.529257 6.064003 1.474804 4.542924 2.611836 16 O 7.231102 8.310151 8.571124 8.159220 8.273178 17 N 3.794394 4.352544 6.360868 4.486756 5.293034 18 N 6.383185 6.016222 7.787407 6.363063 7.562675 19 N 4.580863 4.501192 6.657760 4.824989 6.002385 20 N 5.312626 6.224838 7.209104 6.179593 6.572660 21 N 7.502123 7.807304 8.660853 7.899910 8.574147 22 C 4.912586 2.631869 6.908360 3.855329 6.163161 23 C 6.496525 5.547784 7.905492 6.110054 7.659848 24 C 5.720567 3.911129 7.284903 4.796735 6.847702 25 C 7.120590 5.177266 8.808617 6.242008 8.337112 26 C 7.212614 5.735581 8.976003 6.656774 8.518199 27 C 4.426957 4.973940 6.617162 5.079239 5.839001 28 C 5.617323 5.618214 7.275132 5.864076 6.887498 29 C 6.304794 7.156397 7.847483 7.100664 7.458722 30 C 6.408746 6.830890 7.860306 6.912737 7.580922 31 C 7.443401 7.358722 8.579189 7.578020 8.520345 32 H 2.179641 4.394544 3.290195 3.384290 2.896818 33 H 3.331072 2.192790 6.182301 2.953764 4.701946 34 H 4.135502 5.441288 2.154950 4.109958 3.341865 35 H 4.521520 6.918727 2.156346 5.290028 2.942206 36 H 8.303871 6.235799 9.567400 7.214574 9.297984 37 H 3.141486 3.369989 5.905173 3.605049 4.723191 38 H 3.955391 4.995006 6.419970 4.920661 5.316420 39 H 3.940272 3.579930 6.041130 3.945417 5.361793 40 H 5.499487 2.822695 7.439628 4.215748 6.652630 41 H 5.094960 2.949996 7.404190 4.264936 6.513851 42 H 7.224665 6.328573 8.304362 6.796070 8.248117 43 H 5.981849 4.177016 7.173996 4.908758 6.902117 44 H 7.432704 5.177374 9.347207 6.458656 8.715939 45 H 8.278436 6.815084 9.979852 7.745983 9.574813 46 H 6.908746 5.456094 8.958329 6.456601 8.331261 47 H 8.282294 8.057041 9.236769 8.304380 9.290322 6 7 8 9 10 6 O 0.000000 7 O 3.335230 0.000000 8 O 2.463681 3.632568 0.000000 9 O 6.734599 4.648526 6.996046 0.000000 10 O 4.798536 3.381126 5.821226 2.502978 0.000000 11 O 4.839003 7.350147 6.766810 10.873274 8.489823 12 O 2.682000 4.260370 4.605835 8.194510 5.975411 13 O 4.328075 2.641259 2.963326 4.990977 4.767381 14 O 2.647816 4.844298 2.631522 6.787774 5.430576 15 O 6.088203 3.178840 6.528526 2.624136 2.641431 16 O 7.586082 6.018073 7.498959 10.051400 9.026131 17 N 4.320264 3.432761 3.140807 7.690226 6.748216 18 N 4.632241 5.046221 5.859295 9.372158 7.385338 19 N 3.624334 3.540650 3.864575 8.185735 6.602747 20 N 5.727291 4.340633 5.269781 8.670504 7.646130 21 N 6.589000 6.039693 7.423570 10.255944 8.566466 22 C 1.440450 4.594906 3.113945 8.161000 6.139528 23 C 4.019544 5.319862 5.658377 9.430656 7.239266 24 C 2.395489 5.018046 4.462639 8.631719 6.374328 25 C 3.784177 6.382789 5.466715 10.178126 7.921186 26 C 4.323343 6.263077 5.688896 10.456194 8.290977 27 C 4.492542 3.552947 4.028002 8.084401 6.893801 28 C 4.487911 4.325087 5.176575 8.859640 7.134741 29 C 6.394547 5.083539 6.375763 9.369625 8.179500 30 C 5.788680 5.044589 6.280947 9.444721 7.904157 31 C 5.981873 5.992232 7.174779 10.175384 8.246985 32 H 4.231752 0.976737 4.327176 4.789970 3.856861 33 H 3.361159 4.174001 0.974640 7.092536 6.228873 34 H 5.231977 3.815945 6.515435 3.022636 0.972989 35 H 7.460948 5.077677 7.525983 0.973357 3.364153 36 H 4.882135 7.609187 6.902160 10.821255 8.417934 37 H 3.512634 3.038850 2.146463 7.186550 6.168827 38 H 5.155663 3.762819 3.750022 7.656794 7.033736 39 H 2.621098 2.981928 3.189578 7.543175 5.835503 40 H 2.087593 5.414934 3.508773 8.556777 6.563367 41 H 2.071948 4.786829 2.825164 8.695743 6.830982 42 H 4.746787 5.979843 6.613781 9.810373 7.518056 43 H 2.726835 5.326788 5.060693 8.434819 6.064965 44 H 4.015180 6.892794 5.361156 10.657395 8.485812 45 H 5.404469 7.274882 6.735612 11.475273 9.278136 46 H 4.226763 6.060280 5.119230 10.436965 8.429005 47 H 6.590257 6.816884 8.007838 10.815212 8.774220 11 12 13 14 15 11 O 0.000000 12 O 3.186834 0.000000 13 O 8.965014 6.142562 0.000000 14 O 6.711999 5.269892 4.500973 0.000000 15 O 9.792333 6.816625 4.512473 7.101508 0.000000 16 O 8.880439 6.418167 7.169780 9.750213 7.685200 17 N 7.610812 4.904230 3.288789 5.680323 6.249111 18 N 4.341148 2.326343 6.969629 7.228147 7.458393 19 N 5.641420 2.930183 4.797780 5.865182 6.455132 20 N 7.927721 5.218564 5.098110 7.642601 6.638369 21 N 6.401845 4.505089 7.922879 9.141904 7.966849 22 C 3.725723 2.410430 5.522998 3.255467 7.436895 23 C 2.932736 1.431299 7.211964 6.564003 7.816816 24 C 2.468314 1.432037 6.522557 4.584318 7.638299 25 C 1.419072 2.398697 7.774847 5.719052 9.088039 26 C 2.368826 2.340066 7.749145 6.558193 9.023586 27 C 7.038589 4.285861 4.284743 6.376514 6.291490 28 C 5.384418 2.887649 5.995074 6.954564 6.885633 29 C 7.813714 5.278654 6.309207 8.585810 7.116461 30 C 6.510015 4.166102 6.681103 8.214151 7.230946 31 C 5.185036 3.592852 8.023591 8.597115 8.047575 32 H 7.983603 4.818191 2.881659 5.769622 2.907472 33 H 7.676077 5.580117 2.818332 2.837642 6.852906 34 H 8.441131 5.998913 5.553841 6.150119 2.744621 35 H 11.652166 8.865422 5.223132 7.536143 2.726233 36 H 0.970183 3.661116 9.153766 6.471002 9.956495 37 H 7.244569 4.580531 2.707135 4.677325 6.018887 38 H 8.612545 5.844142 3.171729 6.284791 6.223752 39 H 5.212399 2.333492 4.351793 4.942875 6.026082 40 H 3.905772 3.356218 6.085315 2.909405 8.129439 41 H 4.084400 2.759780 5.436673 3.678191 7.834935 42 H 2.760723 2.086864 8.066793 7.271461 8.175957 43 H 2.530449 2.062977 6.955678 4.654395 7.622372 44 H 2.085303 3.273372 7.948306 5.522645 9.730423 45 H 2.492830 3.303484 8.797594 7.590468 9.963950 46 H 3.312458 2.731129 7.248786 6.334487 9.003742 47 H 5.016815 4.011790 8.958453 9.217739 8.717001 16 17 18 19 20 16 O 0.000000 17 N 4.607132 0.000000 18 N 4.599877 4.804272 0.000000 19 N 4.102000 2.335863 2.481452 0.000000 20 N 2.298704 2.308802 4.085601 2.405342 0.000000 21 N 3.069443 5.460403 2.252564 3.587208 3.768305 22 C 7.854898 4.843988 4.376158 3.779409 6.098538 23 C 6.006941 5.403017 1.442689 3.135574 5.213971 24 C 7.668989 5.552962 3.548147 3.880597 6.277278 25 C 8.012408 6.310179 3.698338 4.484680 6.818794 26 C 6.745590 5.727320 2.535019 3.669816 5.798987 27 C 3.479464 1.370304 3.667105 1.408972 1.295536 28 C 3.593622 3.565776 1.374637 1.382232 2.725450 29 C 1.218623 3.634148 3.606845 2.884260 1.416893 30 C 2.386450 4.097682 2.213946 2.438532 2.421080 31 C 4.275313 5.746147 1.396556 3.551703 4.494874 32 H 5.424502 3.407625 5.186916 3.672375 3.921683 33 H 8.033745 3.486509 6.767797 4.648637 5.752715 34 H 9.054954 7.235522 7.311308 6.834520 7.882249 35 H 10.125528 7.942367 9.874306 8.601273 8.828225 36 H 9.683020 8.106411 5.148235 6.265390 8.614108 37 H 5.491326 1.011285 4.965500 2.535098 3.211793 38 H 4.646425 1.010227 5.639067 3.228478 2.462100 39 H 5.012271 2.573541 2.760330 1.016164 3.246114 40 H 8.931192 5.718826 5.390133 4.843417 7.129690 41 H 7.361184 4.237849 4.217126 3.302996 5.536798 42 H 6.589651 6.416146 2.051670 4.128502 6.068871 43 H 8.473019 6.402754 4.278263 4.784308 7.140994 44 H 8.599327 6.497892 4.545612 4.946141 7.248769 45 H 7.106067 6.607297 3.018153 4.516206 6.441644 46 H 6.295350 4.972492 2.691485 3.125658 5.163169 47 H 5.198908 6.787817 2.159119 4.540729 5.574506 21 22 23 24 25 21 N 0.000000 22 C 6.518183 0.000000 23 C 3.633836 3.475928 0.000000 24 C 5.793033 1.522979 2.339861 0.000000 25 C 5.876523 2.556531 2.368291 1.556605 0.000000 26 C 4.544258 3.315409 1.534500 2.398737 1.528804 27 C 4.096429 4.870071 4.515522 5.201739 5.843689 28 C 2.258958 4.480151 2.540304 4.097307 4.470578 29 C 2.596018 6.638399 4.955707 6.493541 6.882073 30 C 1.386198 5.852167 3.626311 5.432265 5.709795 31 C 1.302933 5.755757 2.536157 4.818035 4.805684 32 H 5.807957 5.409721 5.701676 5.740865 7.024786 33 H 8.229038 4.005348 6.617203 5.404672 6.368122 34 H 8.407790 6.484742 7.175820 6.494602 8.006059 35 H 10.584186 8.897268 10.050226 9.384914 10.916723 36 H 7.262913 3.791048 3.709768 2.677465 1.961232 37 H 5.981788 4.141451 5.307079 5.038222 5.924490 38 H 6.019460 5.788711 6.339730 6.529409 7.318794 39 H 4.283323 2.926211 2.986400 3.156300 4.035201 40 H 7.567465 1.095693 4.363734 2.165196 2.913821 41 H 6.237810 1.096703 3.524232 2.167669 2.717830 42 H 3.893923 4.222448 1.096610 2.849603 2.755603 43 H 6.482394 2.156106 3.017878 1.098009 2.195250 44 H 6.674549 2.604789 3.337844 2.214706 1.100303 45 H 4.691777 4.346407 2.208128 3.357080 2.183101 46 H 4.525966 3.247884 2.165123 2.822817 2.180503 47 H 2.131117 6.257945 2.816634 5.119292 4.937242 26 27 28 29 30 26 C 0.000000 27 C 5.012008 0.000000 28 C 3.358321 2.335821 0.000000 29 C 5.677735 2.382548 2.459128 0.000000 30 C 4.454119 2.728419 1.374767 1.470818 0.000000 31 C 3.537856 4.460967 2.193447 3.583453 2.136583 32 H 6.723360 3.404868 4.330537 4.622424 4.790321 33 H 6.599334 4.587499 6.001143 6.967224 7.026295 34 H 8.338467 7.208928 7.184795 8.254906 7.887534 35 H 11.101870 8.355935 9.271143 9.537609 9.744473 36 H 3.225177 7.649194 6.134307 8.587189 7.316465 37 H 5.583272 2.080225 3.891731 4.447683 4.680471 38 H 6.713818 2.012502 4.336515 3.873342 4.635883 39 H 3.558301 2.098236 2.053620 3.803981 3.273300 40 H 4.000038 5.879119 5.559036 7.713306 6.931936 41 H 3.101804 4.308480 4.129406 6.148087 5.465022 42 H 2.173221 5.473197 3.353309 5.638535 4.223163 43 H 3.262873 6.079123 4.935607 7.321002 6.226497 44 H 2.200318 6.209587 5.137552 7.451741 6.391299 45 H 1.092070 5.800472 3.985510 6.142261 4.859735 46 H 1.094597 4.345740 3.070447 5.202804 4.169841 47 H 3.754591 5.525023 3.222546 4.614077 3.195087 31 32 33 34 35 31 C 0.000000 32 H 5.957818 0.000000 33 H 8.058779 4.795306 0.000000 34 H 8.054419 4.191433 7.007126 0.000000 35 H 10.614092 5.050523 7.560107 3.801803 0.000000 36 H 6.046240 8.320443 7.779106 8.383210 11.647214 37 H 6.071016 3.283772 2.544985 6.730876 7.525449 38 H 6.462838 3.542968 3.880677 7.554935 7.789385 39 H 4.012682 3.367342 4.066607 6.109496 8.042463 40 H 6.751280 6.289145 4.256169 6.951926 9.342297 41 H 5.598922 5.499479 3.684194 7.222072 9.359113 42 H 2.631887 6.343958 7.583520 7.322035 10.454715 43 H 5.437726 6.103508 5.971860 6.107583 9.250906 44 H 5.687373 7.579036 6.177744 8.670133 11.402497 45 H 3.648138 7.680582 7.627145 9.267911 12.115507 46 H 3.774933 6.483142 5.971506 8.580470 11.033214 47 H 1.082764 6.828109 8.922580 8.492451 11.291810 36 37 38 39 40 36 H 0.000000 37 H 7.636772 0.000000 38 H 9.104653 1.716868 0.000000 39 H 5.714413 2.364841 3.513930 0.000000 40 H 3.725298 4.936863 6.629812 3.996211 0.000000 41 H 4.324249 3.617061 5.205319 2.633575 1.785596 42 H 3.525751 6.322046 7.326830 3.967835 4.997268 43 H 2.407480 5.824880 7.344396 3.991374 2.436656 44 H 2.347941 6.051128 7.501704 4.494988 2.653089 45 H 3.437206 6.551155 7.570840 4.547267 4.928776 46 H 4.079799 4.881391 5.950509 3.149180 3.985701 47 H 5.881312 7.057279 7.527775 4.893535 7.178218 41 42 43 44 45 41 H 0.000000 42 H 4.445409 0.000000 43 H 3.067507 3.188100 0.000000 44 H 2.566693 3.826218 2.839817 0.000000 45 H 4.111038 2.453861 4.080282 2.718820 0.000000 46 H 2.683780 3.061147 3.854899 2.444770 1.782572 47 H 6.202363 2.488590 5.602064 5.877826 3.625160 46 47 46 H 0.000000 47 H 4.232530 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.679015 0.295858 0.760945 2 15 0 -1.321506 -2.261853 1.277318 3 15 0 -4.328234 0.897966 -1.606148 4 8 0 -2.426092 -1.301117 0.547871 5 8 0 -4.060640 0.491130 -0.043527 6 8 0 -0.109526 -2.091853 0.248382 7 8 0 -1.527110 0.896612 -0.179742 8 8 0 -0.755201 -1.403228 2.524040 9 8 0 -5.915457 0.708810 -1.701562 10 8 0 -3.768257 -0.399372 -2.354529 11 8 0 4.041880 -3.659157 -1.681731 12 8 0 2.021390 -1.253257 -1.147712 13 8 0 -2.750250 0.756959 2.157066 14 8 0 -1.828234 -3.609615 1.572532 15 8 0 -3.786219 2.216081 -1.985415 16 8 0 2.942907 4.842050 0.638600 17 7 0 0.424041 1.507299 2.577779 18 7 0 3.433568 0.593036 -1.053735 19 7 0 1.862366 0.890248 0.843788 20 7 0 1.710805 3.164076 1.613469 21 7 0 4.129484 2.727033 -1.242946 22 6 0 1.125964 -2.797993 0.471602 23 6 0 3.380197 -0.828332 -1.295019 24 6 0 1.987917 -2.635096 -0.773375 25 6 0 3.463066 -3.067756 -0.528915 26 6 0 4.160078 -1.722874 -0.322255 27 6 0 1.341335 1.922834 1.648460 28 6 0 2.775564 1.328452 -0.096751 29 6 0 2.653217 3.659027 0.678338 30 6 0 3.211135 2.627521 -0.209371 31 6 0 4.227315 1.522341 -1.729550 32 1 0 -1.519401 1.873162 -0.197304 33 1 0 -1.349594 -1.407060 3.296443 34 1 0 -3.490918 -0.194335 -3.264337 35 1 0 -6.384525 1.540278 -1.511663 36 1 0 3.575277 -4.486802 -1.878044 37 1 0 -0.064384 0.628322 2.470364 38 1 0 -0.091238 2.253710 3.022657 39 1 0 1.252976 0.123724 0.572361 40 1 0 0.923882 -3.857902 0.662121 41 1 0 1.625845 -2.365644 1.346787 42 1 0 3.726301 -0.992447 -2.322556 43 1 0 1.552831 -3.210472 -1.601184 44 1 0 3.554822 -3.730439 0.344640 45 1 0 5.226850 -1.781438 -0.548497 46 1 0 4.028423 -1.358685 0.701550 47 1 0 4.854073 1.213541 -2.556711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1536972 0.0892594 0.0724710 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4228.5558310033 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65531051 A.U. after 12 cycles Convg = 0.4567D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005456674 RMS 0.001248834 Step number 21 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 2.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00374 0.00390 0.00601 0.00839 0.01326 Eigenvalues --- 0.01735 0.01812 0.02075 0.02290 0.02328 Eigenvalues --- 0.02501 0.02797 0.02818 0.03004 0.03046 Eigenvalues --- 0.03293 0.03404 0.03609 0.03747 0.04153 Eigenvalues --- 0.04398 0.04607 0.04941 0.05074 0.05235 Eigenvalues --- 0.05361 0.05443 0.05492 0.05500 0.05564 Eigenvalues --- 0.05587 0.05686 0.05916 0.05926 0.06060 Eigenvalues --- 0.06427 0.06928 0.07381 0.07524 0.08324 Eigenvalues --- 0.09239 0.11422 0.11640 0.12002 0.12170 Eigenvalues --- 0.13309 0.13673 0.13723 0.14152 0.14688 Eigenvalues --- 0.14836 0.15188 0.15586 0.15811 0.15995 Eigenvalues --- 0.16003 0.16019 0.16030 0.16232 0.16262 Eigenvalues --- 0.17080 0.17115 0.17938 0.18348 0.20005 Eigenvalues --- 0.20266 0.20510 0.21268 0.21527 0.21650 Eigenvalues --- 0.21814 0.22590 0.23535 0.23740 0.24154 Eigenvalues --- 0.24311 0.24912 0.24969 0.25031 0.25055 Eigenvalues --- 0.25107 0.25776 0.27469 0.27532 0.28349 Eigenvalues --- 0.33890 0.34041 0.34154 0.34259 0.34276 Eigenvalues --- 0.34342 0.34440 0.34494 0.37419 0.38556 Eigenvalues --- 0.39543 0.40106 0.41636 0.44057 0.44975 Eigenvalues --- 0.47296 0.50366 0.51089 0.51617 0.52807 Eigenvalues --- 0.54212 0.55838 0.56468 0.58849 0.59927 Eigenvalues --- 0.60940 0.61024 0.61702 0.64722 0.67253 Eigenvalues --- 0.73269 0.76696 0.76808 0.77078 0.79127 Eigenvalues --- 0.79955 0.91567 0.93027 0.93748 0.95427 Eigenvalues --- 0.95965 0.98219 0.98384 0.99950 1.00045 Eigenvalues --- 1.00160 1.02798 1.17103 33.62740 58.07231 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.564 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.74174 -0.61474 -0.46170 0.33471 Cosine: 0.724 > 0.710 Length: 1.391 GDIIS step was calculated using 4 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.04462813 RMS(Int)= 0.00123244 Iteration 2 RMS(Cart)= 0.00218120 RMS(Int)= 0.00007022 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00007017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08188 -0.00546 -0.00265 -0.00272 -0.00537 3.07651 R2 3.04369 0.00103 0.00051 0.00343 0.00393 3.04762 R3 3.03104 0.00040 0.00108 0.00114 0.00222 3.03326 R4 2.78171 -0.00043 -0.00011 0.00013 0.00002 2.78173 R5 3.09085 -0.00236 0.00068 0.00009 0.00077 3.09162 R6 3.02150 0.00126 0.00183 0.00104 0.00287 3.02436 R7 3.05426 0.00173 0.00083 0.00164 0.00246 3.05673 R8 2.77757 -0.00067 -0.00081 -0.00013 -0.00094 2.77663 R9 3.09298 0.00080 -0.00071 0.00116 0.00045 3.09343 R10 3.02602 0.00006 0.00027 0.00062 0.00090 3.02691 R11 3.02163 0.00004 0.00067 0.00121 0.00189 3.02352 R12 2.78698 0.00004 0.00027 0.00090 0.00117 2.78815 R13 2.72206 0.00342 0.00566 0.00295 0.00861 2.73067 R14 1.84577 -0.00096 -0.00067 0.00000 -0.00066 1.84510 R15 1.84180 -0.00038 -0.00068 0.00042 -0.00026 1.84154 R16 1.83938 -0.00055 -0.00116 0.00037 -0.00079 1.83859 R17 1.83868 -0.00068 -0.00148 0.00025 -0.00124 1.83745 R18 2.68166 0.00083 0.00143 0.00146 0.00289 2.68455 R19 1.83338 0.00002 -0.00005 0.00000 -0.00005 1.83333 R20 2.70476 0.00196 0.00055 0.00028 0.00086 2.70562 R21 2.70616 0.00222 0.00170 0.00110 0.00287 2.70903 R22 2.30286 0.00040 0.00085 0.00024 0.00109 2.30396 R23 2.58950 -0.00187 -0.00506 -0.00015 -0.00521 2.58429 R24 1.91105 -0.00074 -0.00303 -0.00006 -0.00309 1.90797 R25 1.90905 -0.00010 -0.00154 0.00049 -0.00104 1.90801 R26 2.72629 0.00098 0.00057 -0.00053 0.00004 2.72633 R27 2.59769 0.00103 0.00046 0.00039 0.00083 2.59851 R28 2.63911 -0.00018 -0.00119 0.00021 -0.00101 2.63810 R29 2.66257 -0.00142 -0.00533 -0.00228 -0.00758 2.65499 R30 2.61204 -0.00088 -0.00384 -0.00078 -0.00459 2.60745 R31 1.92027 -0.00055 -0.00263 0.00005 -0.00258 1.91769 R32 2.44821 0.00031 0.00171 0.00083 0.00254 2.45074 R33 2.67754 -0.00194 -0.00063 -0.00057 -0.00124 2.67630 R34 2.61953 -0.00116 -0.00077 -0.00005 -0.00079 2.61875 R35 2.46219 -0.00068 0.00045 -0.00002 0.00043 2.46262 R36 2.87801 0.00134 -0.00066 0.00156 0.00090 2.87891 R37 2.07056 -0.00009 -0.00070 -0.00004 -0.00074 2.06982 R38 2.07247 -0.00023 -0.00032 -0.00027 -0.00059 2.07188 R39 2.89978 -0.00012 -0.00004 -0.00023 -0.00032 2.89946 R40 2.07229 0.00010 0.00007 0.00032 0.00040 2.07269 R41 2.94156 -0.00088 -0.00331 -0.00090 -0.00419 2.93737 R42 2.07494 -0.00016 -0.00029 -0.00028 -0.00057 2.07436 R43 2.88902 -0.00089 0.00090 -0.00002 0.00083 2.88985 R44 2.07927 -0.00012 -0.00011 -0.00040 -0.00051 2.07876 R45 2.06371 -0.00013 -0.00050 -0.00016 -0.00066 2.06305 R46 2.06849 0.00012 0.00060 0.00018 0.00078 2.06927 R47 2.59793 0.00126 0.00147 0.00006 0.00155 2.59948 R48 2.77944 -0.00112 -0.00269 0.00017 -0.00255 2.77689 R49 2.04613 -0.00016 -0.00112 0.00042 -0.00070 2.04543 A1 1.75839 0.00022 -0.00144 0.00043 -0.00101 1.75738 A2 1.75052 0.00022 0.00138 -0.00092 0.00046 1.75099 A3 2.02434 -0.00078 -0.00107 -0.00043 -0.00151 2.02284 A4 1.85220 0.00009 0.00032 -0.00123 -0.00091 1.85130 A5 1.97602 -0.00013 0.00155 0.00383 0.00538 1.98141 A6 2.06425 0.00041 -0.00083 -0.00189 -0.00272 2.06153 A7 1.73398 0.00245 -0.00329 -0.00117 -0.00445 1.72953 A8 1.84273 0.00010 -0.00161 -0.00429 -0.00589 1.83684 A9 1.97725 -0.00117 0.00225 0.00251 0.00476 1.98201 A10 1.74601 0.00151 0.00302 0.00298 0.00599 1.75200 A11 2.08067 -0.00169 -0.00050 0.00160 0.00110 2.08178 A12 2.04092 -0.00049 -0.00039 -0.00210 -0.00250 2.03842 A13 1.76153 -0.00011 0.00068 -0.00020 0.00047 1.76200 A14 1.75983 0.00040 0.00210 0.00187 0.00397 1.76380 A15 1.99061 0.00000 -0.00147 -0.00105 -0.00252 1.98809 A16 1.79610 -0.00013 0.00123 -0.00099 0.00023 1.79633 A17 2.04265 0.00009 0.00043 0.00143 0.00186 2.04451 A18 2.06699 -0.00022 -0.00224 -0.00090 -0.00314 2.06385 A19 2.24164 0.00391 0.01348 -0.00062 0.01286 2.25451 A20 2.27475 -0.00265 -0.01973 -0.01468 -0.03441 2.24033 A21 2.09244 -0.00248 0.00151 0.00102 0.00253 2.09497 A22 1.97217 0.00070 0.00281 -0.00032 0.00249 1.97466 A23 1.97745 -0.00062 0.00163 -0.00544 -0.00381 1.97364 A24 1.94458 0.00004 -0.00153 0.00002 -0.00150 1.94307 A25 1.94603 -0.00012 -0.00109 -0.00089 -0.00198 1.94405 A26 1.90047 -0.00003 -0.00015 0.00015 0.00000 1.90047 A27 1.91300 -0.00027 -0.00223 0.00088 -0.00085 1.91216 A28 2.11162 0.00000 0.00035 0.00016 0.00075 2.11237 A29 1.99989 -0.00000 -0.00288 0.00184 -0.00079 1.99909 A30 2.02931 0.00004 0.00013 0.00242 0.00284 2.03215 A31 2.24696 0.00536 0.00039 0.00110 0.00168 2.24864 A32 2.20892 -0.00498 -0.00147 -0.00150 -0.00281 2.20611 A33 1.82653 -0.00041 0.00044 0.00014 0.00063 1.82716 A34 1.98295 0.00005 0.00450 0.00120 0.00561 1.98856 A35 2.07557 0.00021 0.00378 0.00475 0.00823 2.08380 A36 2.04158 0.00027 0.00135 0.00422 0.00522 2.04681 A37 2.14384 -0.00025 0.00028 -0.00072 -0.00041 2.14343 A38 1.83572 -0.00023 0.00001 0.00012 0.00012 1.83583 A39 1.88212 0.00287 -0.00406 -0.00499 -0.00905 1.87308 A40 1.92087 -0.00224 -0.00067 -0.00350 -0.00416 1.91671 A41 1.89796 0.00002 0.00001 0.00100 0.00100 1.89896 A42 1.92836 -0.00240 0.00377 -0.00025 0.00351 1.93186 A43 1.93073 0.00152 0.00031 0.00609 0.00640 1.93713 A44 1.90356 0.00026 0.00049 0.00157 0.00206 1.90562 A45 1.88641 0.00364 -0.00496 0.00251 -0.00252 1.88389 A46 1.81747 -0.00015 0.00093 -0.00258 -0.00148 1.81599 A47 1.93011 -0.00152 0.00050 -0.00303 -0.00260 1.92751 A48 2.03702 -0.00217 0.00959 -0.00034 0.00919 2.04621 A49 1.86761 -0.00081 0.00090 0.00162 0.00257 1.87018 A50 1.92448 0.00105 -0.00719 0.00149 -0.00574 1.91874 A51 1.90723 0.00297 -0.00218 0.00244 0.00019 1.90742 A52 1.86200 -0.00111 -0.00113 -0.00205 -0.00295 1.85905 A53 1.89424 0.00002 0.00174 -0.00223 -0.00056 1.89368 A54 1.95869 -0.00041 0.00057 0.00086 0.00131 1.96000 A55 1.91345 -0.00160 -0.00412 0.00199 -0.00208 1.91137 A56 1.92651 0.00023 0.00523 -0.00121 0.00400 1.93051 A57 1.95497 -0.00031 -0.00238 0.00189 -0.00050 1.95447 A58 1.86551 -0.00167 -0.00161 -0.00012 -0.00176 1.86375 A59 1.93901 0.00036 -0.00147 0.00089 -0.00054 1.93847 A60 1.78112 0.00176 0.00129 -0.00092 0.00051 1.78163 A61 1.95100 -0.00057 0.00193 -0.00087 0.00100 1.95200 A62 1.96544 0.00046 0.00234 -0.00099 0.00128 1.96672 A63 1.76748 -0.00023 -0.00406 -0.00153 -0.00546 1.76201 A64 1.97838 -0.00006 0.00078 -0.00008 0.00065 1.97903 A65 1.91542 0.00023 0.00002 0.00161 0.00158 1.91700 A66 1.95000 -0.00080 0.00508 -0.00161 0.00343 1.95343 A67 1.94366 0.00091 -0.00287 0.00066 -0.00225 1.94141 A68 1.90615 -0.00002 0.00068 0.00087 0.00157 1.90771 A69 1.99613 0.00064 0.00392 0.00002 0.00389 2.00002 A70 2.09412 -0.00140 -0.00132 0.00007 -0.00129 2.09282 A71 2.19108 0.00075 -0.00267 0.00040 -0.00219 2.18889 A72 2.23999 0.00195 0.00309 0.00124 0.00428 2.24426 A73 1.87218 -0.00083 -0.00082 0.00002 -0.00092 1.87126 A74 2.17079 -0.00112 -0.00241 -0.00109 -0.00339 2.16739 A75 2.11619 0.00012 -0.00042 0.00028 -0.00021 2.11597 A76 2.17849 0.00004 0.00012 -0.00051 -0.00046 2.17803 A77 1.98848 -0.00016 0.00054 0.00024 0.00069 1.98917 A78 1.91645 0.00059 0.00014 0.00018 0.00030 1.91676 A79 2.27966 -0.00133 0.00007 -0.00029 -0.00025 2.27941 A80 2.08642 0.00075 -0.00019 0.00030 0.00014 2.08656 A81 1.97344 0.00091 0.00025 0.00017 0.00027 1.97371 A82 2.10470 -0.00040 0.00128 -0.00035 0.00086 2.10556 A83 2.20491 -0.00050 -0.00138 0.00044 -0.00101 2.20390 D1 -2.96319 -0.00035 0.01008 0.01624 0.02632 -2.93688 D2 1.42158 -0.00056 0.00975 0.01766 0.02741 1.44899 D3 -0.82323 -0.00078 0.01041 0.02104 0.03145 -0.79179 D4 -1.60193 -0.00079 -0.04191 -0.04045 -0.08236 -1.68429 D5 0.21564 -0.00045 -0.04083 -0.04162 -0.08245 0.13319 D6 2.50795 0.00007 -0.04049 -0.04222 -0.08271 2.42524 D7 3.12874 0.00007 -0.00847 -0.01406 -0.02253 3.10621 D8 1.30543 -0.00027 -0.00748 -0.01389 -0.02137 1.28406 D9 -0.93593 -0.00050 -0.00927 -0.01657 -0.02583 -0.96177 D10 -1.56630 -0.00258 -0.02821 -0.01587 -0.04409 -1.61040 D11 0.23587 -0.00015 -0.02645 -0.01408 -0.04052 0.19534 D12 2.49080 -0.00153 -0.02662 -0.01839 -0.04501 2.44580 D13 -3.12394 0.00114 -0.00710 -0.01364 -0.02075 3.13850 D14 1.27789 0.00010 -0.00534 -0.00958 -0.01492 1.26298 D15 -0.96941 0.00059 -0.00708 -0.01043 -0.01751 -0.98692 D16 1.38624 -0.00184 0.00111 0.00206 0.00318 1.38942 D17 -3.10368 0.00128 -0.00181 0.00074 -0.00108 -3.10476 D18 -0.83064 -0.00001 -0.00028 0.00387 0.00359 -0.82705 D19 3.02067 0.00093 0.00838 0.02199 0.03038 3.05104 D20 1.17794 0.00099 0.00639 0.02261 0.02900 1.20694 D21 -1.05678 0.00097 0.00855 0.02302 0.03157 -1.02520 D22 1.60979 -0.00011 0.01200 0.01356 0.02556 1.63535 D23 -2.85962 0.00026 0.01473 0.01522 0.02995 -2.82967 D24 -0.56092 -0.00008 0.01311 0.01421 0.02731 -0.53361 D25 -2.70892 0.00025 0.01822 0.02134 0.03957 -2.66935 D26 1.75918 0.00028 0.01660 0.02128 0.03788 1.79705 D27 -0.52495 0.00044 0.01662 0.02092 0.03753 -0.48742 D28 2.97423 -0.00412 0.01960 0.00585 0.02548 2.99970 D29 0.86953 -0.00164 0.01787 0.01128 0.02914 0.89867 D30 -1.21465 -0.00063 0.01766 0.01084 0.02849 -1.18616 D31 -1.13313 0.00045 -0.01048 -0.00881 -0.01922 -1.15235 D32 -3.07011 -0.00057 -0.00997 -0.00857 -0.01861 -3.08872 D33 1.06257 -0.00026 -0.01089 -0.00781 -0.01870 1.04386 D34 -2.68480 0.00029 -0.01032 -0.00153 -0.01187 -2.69667 D35 -0.50767 -0.00042 -0.00109 -0.00207 -0.00323 -0.51090 D36 1.55935 -0.00002 -0.00878 -0.00326 -0.01205 1.54730 D37 2.22685 0.00120 -0.00431 -0.00183 -0.00611 2.22073 D38 0.10552 0.00067 -0.00308 -0.00304 -0.00605 0.09947 D39 -1.97042 0.00101 -0.00953 0.00068 -0.00885 -1.97927 D40 -0.35769 0.00045 0.00454 0.01191 0.01639 -0.34130 D41 2.84586 0.00042 0.00562 0.00369 0.00924 2.85510 D42 -2.93046 0.00037 0.00727 0.00308 0.01042 -2.92004 D43 0.27309 0.00034 0.00835 -0.00514 0.00327 0.27636 D44 0.71163 0.00189 -0.00245 -0.00840 -0.01079 0.70084 D45 -1.32804 0.00078 -0.00603 -0.00671 -0.01276 -1.34079 D46 2.79072 0.00159 -0.00401 -0.00976 -0.01380 2.77692 D47 -2.47911 0.00102 -0.00768 -0.01684 -0.02448 -2.50359 D48 1.76441 -0.00009 -0.01126 -0.01516 -0.02645 1.73796 D49 -0.40002 0.00072 -0.00924 -0.01820 -0.02749 -0.42750 D50 -0.04271 0.00010 0.00253 0.00362 0.00628 -0.03643 D51 3.07613 -0.00030 -0.00745 0.01179 0.00446 3.08059 D52 3.13968 0.00097 0.00708 0.01068 0.01776 -3.12575 D53 -0.02467 0.00057 -0.00290 0.01884 0.01594 -0.00873 D54 -3.07206 -0.00039 0.00493 -0.01283 -0.00778 -3.07984 D55 0.05261 0.00041 0.01193 0.00282 0.01484 0.06745 D56 0.02992 -0.00092 0.00085 -0.01960 -0.01875 0.01117 D57 -3.12860 -0.00012 0.00785 -0.00395 0.00387 -3.12473 D58 3.13077 0.00065 0.00383 -0.00493 -0.00104 3.12973 D59 -0.07678 0.00059 0.00277 0.00381 0.00662 -0.07016 D60 0.62069 -0.00025 -0.01091 -0.02182 -0.03280 0.58788 D61 -2.58686 -0.00031 -0.01197 -0.01308 -0.02514 -2.61200 D62 -3.10530 -0.00063 -0.00606 0.00949 0.00339 -3.10190 D63 0.06263 -0.00018 0.00547 0.00002 0.00544 0.06806 D64 -0.58221 0.00023 0.00931 0.02627 0.03560 -0.54661 D65 2.58571 0.00068 0.02084 0.01680 0.03764 2.62335 D66 -3.14059 -0.00056 -0.01225 0.00153 -0.01074 3.13186 D67 0.07037 -0.00056 -0.01129 -0.00766 -0.01895 0.05142 D68 3.09321 0.00035 0.01342 0.00698 0.02039 3.11361 D69 -0.04063 0.00007 0.01047 0.00678 0.01726 -0.02338 D70 0.00506 -0.00050 -0.00342 0.00101 -0.00240 0.00266 D71 -3.09656 -0.00066 -0.00384 -0.00494 -0.00875 -3.10531 D72 -0.02179 0.00088 0.00154 0.01164 0.01319 -0.00860 D73 3.13788 0.00002 -0.00597 -0.00507 -0.01098 3.12691 D74 0.84765 0.00279 0.01937 0.01655 0.03584 0.88349 D75 2.90940 0.00309 0.01690 0.01613 0.03311 2.94250 D76 -1.22637 0.00194 0.02103 0.01661 0.03765 -1.18873 D77 2.94764 0.00042 0.01829 0.00904 0.02724 2.97488 D78 -1.27379 0.00071 0.01582 0.00862 0.02450 -1.24929 D79 0.87362 -0.00043 0.01995 0.00910 0.02905 0.90266 D80 -1.22585 0.00016 0.02168 0.01487 0.03647 -1.18938 D81 0.83590 0.00045 0.01922 0.01445 0.03374 0.86964 D82 2.98331 -0.00069 0.02334 0.01493 0.03828 3.02159 D83 0.69934 -0.00014 0.00361 0.00624 0.00988 0.70922 D84 2.79046 -0.00126 0.00754 0.00335 0.01093 2.80139 D85 -1.35642 -0.00116 0.00897 0.00560 0.01458 -1.34184 D86 2.77655 0.00309 0.00350 0.00735 0.01087 2.78742 D87 -1.41551 0.00197 0.00743 0.00446 0.01192 -1.40359 D88 0.72079 0.00207 0.00886 0.00671 0.01558 0.73637 D89 -1.37155 0.00122 0.00605 0.01051 0.01651 -1.35503 D90 0.71958 0.00010 0.00998 0.00762 0.01756 0.73714 D91 2.85588 0.00020 0.01140 0.00987 0.02122 2.87710 D92 -1.65269 0.00064 0.00773 0.00695 0.01466 -1.63803 D93 0.33691 -0.00047 0.00557 0.00711 0.01269 0.34960 D94 2.44137 0.00084 0.01002 0.00497 0.01499 2.45636 D95 2.54214 -0.00204 0.01079 0.00477 0.01556 2.55770 D96 -1.75145 -0.00315 0.00864 0.00492 0.01359 -1.73785 D97 0.35302 -0.00184 0.01309 0.00279 0.01589 0.36891 D98 0.40210 0.00015 0.01193 0.00247 0.01441 0.41651 D99 2.39170 -0.00096 0.00977 0.00262 0.01245 2.40415 D100 -1.78702 0.00035 0.01422 0.00049 0.01475 -1.77227 D101 1.44096 -0.00037 -0.00804 -0.00693 -0.01499 1.42597 D102 -0.67025 0.00021 -0.00899 -0.00518 -0.01417 -0.68442 D103 -2.80708 0.00015 -0.01144 -0.00562 -0.01703 -2.82410 D104 -0.61383 -0.00016 -0.00532 -0.00858 -0.01395 -0.62778 D105 -2.72504 0.00042 -0.00627 -0.00683 -0.01313 -2.73817 D106 1.42132 0.00036 -0.00872 -0.00728 -0.01599 1.40534 D107 -2.70820 -0.00078 -0.00952 -0.00651 -0.01608 -2.72428 D108 1.46377 -0.00020 -0.01047 -0.00476 -0.01526 1.44851 D109 -0.67305 -0.00025 -0.01292 -0.00521 -0.01811 -0.69117 D110 0.01314 -0.00007 0.00400 -0.01303 -0.00903 0.00411 D111 3.11986 0.00002 0.00437 -0.00786 -0.00350 3.11636 D112 3.13311 -0.00039 -0.00545 -0.00523 -0.01062 3.12249 D113 -0.04335 -0.00031 -0.00508 -0.00006 -0.00509 -0.04845 D114 -0.00797 0.00026 -0.00527 0.00323 -0.00206 -0.01003 D115 -3.10634 0.00010 -0.00573 -0.00321 -0.00892 -3.11527 D116 3.12555 0.00055 -0.00220 0.00343 0.00121 3.12676 D117 0.02718 0.00039 -0.00266 -0.00300 -0.00565 0.02153 Item Value Threshold Converged? Maximum Force 0.005457 0.002500 NO RMS Force 0.001249 0.001667 YES Maximum Displacement 0.307953 0.010000 NO RMS Displacement 0.044662 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.948198 0.000000 3 P 2.925313 5.254639 0.000000 4 O 1.628017 1.636016 3.641530 0.000000 5 O 1.612731 4.101356 1.636973 2.495086 0.000000 6 O 3.572003 1.600425 5.523021 2.462854 4.745152 7 O 1.605134 3.508963 3.089590 2.482648 2.571112 8 O 3.116114 1.617551 5.922553 2.585452 4.595549 9 O 4.085346 6.258085 1.601774 4.640197 2.498394 10 O 3.364979 4.824647 1.599978 3.380033 2.498868 11 O 8.185850 6.288927 9.540311 7.225155 9.252896 12 O 5.332028 4.255914 6.751348 4.760499 6.456822 13 O 1.472029 3.452739 4.052978 2.628857 2.581281 14 O 4.073073 1.469329 6.095445 2.599465 4.924525 15 O 3.481214 6.075440 1.475424 4.550537 2.610418 16 O 7.305501 8.333452 8.600061 8.192752 8.380816 17 N 3.835517 4.369755 6.348708 4.502055 5.343708 18 N 6.435499 6.027207 7.826651 6.377509 7.630806 19 N 4.633692 4.518783 6.676493 4.843173 6.066270 20 N 5.367541 6.242163 7.206811 6.199086 6.648380 21 N 7.572688 7.825779 8.711918 7.928179 8.672595 22 C 4.939196 2.639002 6.942644 3.858044 6.182035 23 C 6.535909 5.553764 7.941958 6.115485 7.707668 24 C 5.738836 3.913087 7.309476 4.789253 6.860844 25 C 7.149120 5.183101 8.833167 6.238823 8.356997 26 C 7.252894 5.737226 9.009653 6.658790 8.559518 27 C 4.480468 4.990143 6.620714 5.097423 5.907023 28 C 5.673759 5.631527 7.304612 5.881415 6.960948 29 C 6.371384 7.175665 7.867953 7.126950 7.552232 30 C 6.474132 6.848259 7.893329 6.936942 7.670427 31 C 7.511845 7.376054 8.640612 7.605352 8.613334 32 H 2.182100 4.424467 3.191065 3.383311 2.889863 33 H 3.318680 2.191364 6.169165 2.947595 4.691104 34 H 4.097471 5.495278 2.154051 4.151607 3.337325 35 H 4.525708 6.945875 2.155462 5.317500 2.954729 36 H 8.321313 6.251823 9.585210 7.210680 9.300350 37 H 3.183809 3.389138 5.904603 3.624182 4.770627 38 H 3.986712 5.009958 6.388374 4.931811 5.360852 39 H 4.002792 3.594592 6.085381 3.970369 5.434648 40 H 5.527279 2.838013 7.486555 4.227015 6.669877 41 H 5.112382 2.945265 7.418950 4.256804 6.525578 42 H 7.256979 6.330556 8.338823 6.795721 8.289228 43 H 5.973904 4.167672 7.180404 4.881919 6.885658 44 H 7.473547 5.191425 9.379529 6.464609 8.742209 45 H 8.318947 6.816334 10.014459 7.747900 9.617720 46 H 6.950012 5.446236 8.988607 6.453524 8.373935 47 H 8.348356 8.073357 9.303552 8.330400 9.380910 6 7 8 9 10 6 O 0.000000 7 O 3.389646 0.000000 8 O 2.472026 3.640721 0.000000 9 O 6.752177 4.608438 7.015529 0.000000 10 O 4.829486 3.300916 5.849252 2.504360 0.000000 11 O 4.833384 7.386470 6.775478 10.856513 8.468799 12 O 2.693760 4.312657 4.587644 8.210329 5.967939 13 O 4.352141 2.640146 2.962291 4.998358 4.764262 14 O 2.649576 4.864943 2.630224 6.826465 5.541039 15 O 6.131298 3.116886 6.485604 2.626559 2.640353 16 O 7.629926 6.089415 7.493483 10.105909 8.980669 17 N 4.361202 3.468861 3.140245 7.712657 6.724196 18 N 4.658878 5.121942 5.843713 9.404742 7.360464 19 N 3.668012 3.612433 3.854552 8.216278 6.582395 20 N 5.768032 4.392688 5.264054 8.697791 7.595592 21 N 6.624610 6.124898 7.410895 10.308958 8.534785 22 C 1.445008 4.648494 3.119201 8.184824 6.177807 23 C 4.034929 5.385580 5.643640 9.452343 7.224211 24 C 2.391583 5.062656 4.458283 8.636802 6.379830 25 C 3.785471 6.439195 5.476325 10.183403 7.920823 26 C 4.333324 6.334180 5.682662 10.476895 8.286642 27 C 4.533579 3.611605 4.019960 8.113530 6.860983 28 C 4.522405 4.401829 5.161914 8.893660 7.104541 29 C 6.435441 5.152551 6.367543 9.411901 8.132642 30 C 5.826459 5.122900 6.269173 9.487169 7.865308 31 C 6.013702 6.081569 7.160931 10.230187 8.230130 32 H 4.296439 0.976386 4.349333 4.713207 3.728404 33 H 3.367127 4.166143 0.974504 7.111477 6.262580 34 H 5.249281 3.689577 6.511236 3.039739 0.972335 35 H 7.487428 5.052155 7.544840 0.972940 3.360900 36 H 4.880650 7.648105 6.923797 10.808563 8.413388 37 H 3.553118 3.077804 2.145561 7.217503 6.168282 38 H 5.191579 3.776315 3.752456 7.669501 6.993653 39 H 2.661405 3.073699 3.169634 7.593055 5.846864 40 H 2.088303 5.468521 3.525553 8.591669 6.631204 41 H 2.076383 4.830468 2.818844 8.709585 6.849797 42 H 4.752631 6.036069 6.596420 9.822949 7.492088 43 H 2.700548 5.341779 5.047380 8.413362 6.055095 44 H 4.022238 6.962790 5.393116 10.672574 8.502310 45 H 5.414019 7.345953 6.728276 11.495766 9.270837 46 H 4.231501 6.135967 5.104371 10.461000 8.425817 47 H 6.617644 6.903665 7.993715 10.869647 8.759652 11 12 13 14 15 11 O 0.000000 12 O 3.175863 0.000000 13 O 8.982134 6.160337 0.000000 14 O 6.738282 5.289827 4.479727 0.000000 15 O 9.844064 6.880849 4.424299 7.126480 0.000000 16 O 8.873870 6.414483 7.241688 9.768812 7.694974 17 N 7.630200 4.898454 3.333168 5.688118 6.182069 18 N 4.326012 2.324596 7.012195 7.244974 7.525778 19 N 5.653750 2.929477 4.842120 5.881198 6.462259 20 N 7.935613 5.211759 5.154449 7.653898 6.597305 21 N 6.381328 4.504920 7.983855 9.162468 8.042002 22 C 3.730757 2.412208 5.543994 3.270298 7.482875 23 C 2.916395 1.431752 7.242759 6.580114 7.889014 24 C 2.467262 1.433557 6.536922 4.602589 7.693972 25 C 1.420601 2.395440 7.804067 5.734418 9.143947 26 C 2.368845 2.338931 7.785108 6.563081 9.085284 27 C 7.049282 4.279636 4.336488 6.386511 6.260354 28 C 5.380392 2.883245 6.042812 6.969133 6.923163 29 C 7.810566 5.273161 6.372902 8.601165 7.119541 30 C 6.501723 4.162748 6.739286 8.231179 7.269300 31 C 5.156801 3.596197 8.079946 8.619274 8.145358 32 H 8.038028 4.888350 2.890354 5.791185 2.778331 33 H 7.688718 5.561571 2.797999 2.831532 6.786498 34 H 8.407640 5.962880 5.511670 6.268053 2.732636 35 H 11.650714 8.897665 5.232624 7.564058 2.721502 36 H 0.970156 3.661103 9.175407 6.510558 10.018582 37 H 7.261523 4.575230 2.748657 4.686076 5.967355 38 H 8.628518 5.833853 3.214155 6.289937 6.120290 39 H 5.207427 2.328795 4.398419 4.955623 6.067209 40 H 3.912144 3.361306 6.106785 2.936198 8.186586 41 H 4.107962 2.749214 5.449458 3.677572 7.848410 42 H 2.723848 2.085589 8.091809 7.287308 8.260384 43 H 2.535549 2.063656 6.946502 4.672431 7.671480 44 H 2.086047 3.275250 7.994312 5.537602 9.787466 45 H 2.499988 3.304174 8.833562 7.595216 10.029942 46 H 3.314586 2.723735 7.286434 6.318995 9.051690 47 H 4.979311 4.017039 9.012326 9.241394 8.831357 16 17 18 19 20 16 O 0.000000 17 N 4.605039 0.000000 18 N 4.599162 4.802617 0.000000 19 N 4.097773 2.333088 2.482222 0.000000 20 N 2.298477 2.306681 4.085432 2.401564 0.000000 21 N 3.067422 5.456928 2.252499 3.584167 3.766650 22 C 7.869744 4.867497 4.379470 3.799883 6.117232 23 C 6.007089 5.405079 1.442712 3.140984 5.216192 24 C 7.675787 5.565918 3.550606 3.895503 6.286739 25 C 8.027537 6.342509 3.699843 4.511945 6.845575 26 C 6.762236 5.750636 2.542030 3.692833 5.824937 27 C 3.480734 1.367545 3.666664 1.404960 1.296878 28 C 3.593858 3.562811 1.375074 1.379806 2.725161 29 C 1.219201 3.631164 3.605939 2.879388 1.416239 30 C 2.385440 4.094393 2.214206 2.434925 2.419936 31 C 4.274031 5.743609 1.396022 3.550441 4.493935 32 H 5.539745 3.476429 5.295882 3.780135 4.017721 33 H 8.019894 3.474531 6.748570 4.631728 5.737892 34 H 8.921835 7.145890 7.232677 6.752786 7.750995 35 H 10.209288 7.975658 9.930320 8.648921 8.876589 36 H 9.683030 8.135079 5.140536 6.286059 8.628983 37 H 5.491234 1.009653 4.962788 2.532154 3.209781 38 H 4.644259 1.009675 5.634856 3.223263 2.458221 39 H 5.020285 2.570950 2.759655 1.014798 3.249372 40 H 8.943726 5.744360 5.390099 4.861881 7.147866 41 H 7.362071 4.251020 4.208730 3.309346 5.544807 42 H 6.589285 6.414978 2.053738 4.131639 6.068101 43 H 8.469705 6.401291 4.278885 4.788600 7.136301 44 H 8.635696 6.558634 4.556379 4.994029 7.301869 45 H 7.117092 6.627072 3.021304 4.533752 6.463989 46 H 6.330176 5.003610 2.708139 3.157713 5.206137 47 H 5.196395 6.785326 2.158850 4.540086 5.572975 21 22 23 24 25 21 N 0.000000 22 C 6.524403 0.000000 23 C 3.633090 3.474649 0.000000 24 C 5.795969 1.523455 2.340775 0.000000 25 C 5.876828 2.556202 2.363180 1.554388 0.000000 26 C 4.549438 3.307363 1.534329 2.397837 1.529243 27 C 4.095536 4.888652 4.517503 5.211848 5.870235 28 C 2.259525 4.489475 2.541737 4.103167 4.483755 29 C 2.594259 6.652545 4.956068 6.500080 6.899453 30 C 1.385780 5.862714 3.627212 5.437834 5.721457 31 C 1.303161 5.758134 2.533908 4.819450 4.796467 32 H 5.933604 5.478114 5.793575 5.801529 7.103928 33 H 8.210504 4.011118 6.600927 5.401743 6.379762 34 H 8.305673 6.509798 7.123767 6.487074 7.987534 35 H 10.666697 8.928609 10.092114 9.402699 10.936762 36 H 7.248837 3.806358 3.702003 2.685367 1.962566 37 H 5.979318 4.163285 5.307048 5.049296 5.951067 38 H 6.014451 5.810374 6.338751 6.538429 7.349432 39 H 4.288779 2.931537 2.982869 3.157774 4.039220 40 H 7.569488 1.095302 4.359616 2.167849 2.904815 41 H 6.229884 1.096389 3.515970 2.172460 2.738020 42 H 3.896402 4.216178 1.096820 2.842777 2.736740 43 H 6.482518 2.154777 3.021986 1.097705 2.195978 44 H 6.685884 2.608627 3.336909 2.213253 1.100035 45 H 4.690566 4.338932 2.208159 3.359305 2.185658 46 H 4.546320 3.225425 2.166432 2.812230 2.179592 47 H 2.130465 6.257454 2.814086 5.118848 4.919888 26 27 28 29 30 26 C 0.000000 27 C 5.034603 0.000000 28 C 3.374295 2.334698 0.000000 29 C 5.696891 2.382860 2.458750 0.000000 30 C 4.469573 2.727834 1.375588 1.469468 0.000000 31 C 3.531977 4.460345 2.193902 3.582165 2.136517 32 H 6.824927 3.506375 4.446662 4.737347 4.912236 33 H 6.592180 4.570369 5.981023 6.950929 7.007881 34 H 8.301687 7.105075 7.090476 8.125172 7.774269 35 H 11.140807 8.402428 9.327750 9.606211 9.813424 36 H 3.225901 7.667901 6.137408 8.590622 7.314680 37 H 5.598238 2.076798 3.887838 4.445688 4.677633 38 H 6.736959 2.009119 4.331572 3.869470 4.630932 39 H 3.555951 2.098388 2.053522 3.809295 3.277805 40 H 3.981314 5.897237 5.565501 7.725356 6.939362 41 H 3.099064 4.314876 4.125236 6.149332 5.462167 42 H 2.169049 5.472602 3.354427 5.637727 4.224313 43 H 3.267665 6.076001 4.934193 7.316687 6.224562 44 H 2.201406 6.261317 5.166683 7.490896 6.419796 45 H 1.091720 5.818922 3.996743 6.156745 4.870223 46 H 1.095010 4.380402 3.099390 5.239894 4.201850 47 H 3.742109 5.524161 3.222846 4.611960 3.194388 31 32 33 34 35 31 C 0.000000 32 H 6.083319 0.000000 33 H 8.040377 4.798343 0.000000 34 H 7.979203 4.002288 7.009360 0.000000 35 H 10.696610 4.990551 7.573474 3.806191 0.000000 36 H 6.025955 8.373563 7.805924 8.376621 11.647734 37 H 6.069177 3.348195 2.531764 6.674015 7.563794 38 H 6.458657 3.584466 3.872883 7.444361 7.812448 39 H 4.017249 3.487187 4.042757 6.070300 8.107757 40 H 6.748982 6.354337 4.275076 7.018247 9.380512 41 H 5.586725 5.563988 3.678400 7.216467 9.380254 42 H 2.636255 6.423768 7.565288 7.264334 10.489508 43 H 5.441172 6.128903 5.961143 6.100160 9.241262 44 H 5.683884 7.674026 6.212829 8.669891 11.431027 45 H 3.634202 7.783592 7.618629 9.227640 12.155401 46 H 3.780420 6.595611 5.954621 8.539938 11.075317 47 H 1.082394 6.947735 8.904626 8.426219 11.374812 36 37 38 39 40 36 H 0.000000 37 H 7.664435 0.000000 38 H 9.129639 1.716522 0.000000 39 H 5.719949 2.361355 3.511555 0.000000 40 H 3.744740 4.962079 6.655204 4.000780 0.000000 41 H 4.358435 3.625186 5.218550 2.613734 1.786332 42 H 3.497942 6.319466 7.321523 3.965390 4.989121 43 H 2.422693 5.823200 7.336683 3.986779 2.447825 44 H 2.342186 6.103275 7.563127 4.513217 2.636638 45 H 3.440922 6.562548 7.591250 4.541323 4.909759 46 H 4.080469 4.897482 5.984068 3.143299 3.948400 47 H 5.851468 7.055563 7.523245 4.897693 7.172657 41 42 43 44 45 41 H 0.000000 42 H 4.435524 0.000000 43 H 3.071274 3.185902 0.000000 44 H 2.606915 3.808454 2.835640 0.000000 45 H 4.108989 2.453740 4.091843 2.716577 0.000000 46 H 2.664059 3.061409 3.848135 2.449160 1.783615 47 H 6.188901 2.494591 5.607230 5.861514 3.603468 46 47 46 H 0.000000 47 H 4.230902 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.718313 0.264038 0.749887 2 15 0 -1.313307 -2.272357 1.283304 3 15 0 -4.344507 0.913032 -1.593562 4 8 0 -2.419609 -1.322675 0.541180 5 8 0 -4.109345 0.414626 -0.052144 6 8 0 -0.109804 -2.122167 0.239090 7 8 0 -1.588047 0.896663 -0.198133 8 8 0 -0.746343 -1.385018 2.511169 9 8 0 -5.921420 0.680457 -1.751463 10 8 0 -3.718589 -0.311709 -2.410976 11 8 0 4.038661 -3.639247 -1.723131 12 8 0 2.035764 -1.246048 -1.133972 13 8 0 -2.791697 0.726375 2.145498 14 8 0 -1.816295 -3.613205 1.612023 15 8 0 -3.833420 2.269642 -1.867925 16 8 0 2.969608 4.847239 0.639548 17 7 0 0.415868 1.531812 2.561198 18 7 0 3.455666 0.591904 -1.036208 19 7 0 1.869755 0.905304 0.847430 20 7 0 1.707006 3.181516 1.595684 21 7 0 4.169500 2.720635 -1.217031 22 6 0 1.141492 -2.805449 0.474536 23 6 0 3.397677 -0.828977 -1.279423 24 6 0 1.994389 -2.633586 -0.776043 25 6 0 3.467379 -3.075936 -0.550772 26 6 0 4.170734 -1.738581 -0.315489 27 6 0 1.341256 1.938067 1.639897 28 6 0 2.790779 1.332157 -0.087115 29 6 0 2.668004 3.666475 0.675341 30 6 0 3.232731 2.629927 -0.199867 31 6 0 4.274743 1.512058 -1.692946 32 1 0 -1.620514 1.871782 -0.235788 33 1 0 -1.340472 -1.377793 3.283577 34 1 0 -3.391806 -0.026979 -3.281364 35 1 0 -6.420834 1.489761 -1.545974 36 1 0 3.579951 -4.469070 -1.928513 37 1 0 -0.062616 0.648126 2.463477 38 1 0 -0.108178 2.281897 2.988036 39 1 0 1.278833 0.120466 0.593159 40 1 0 0.953877 -3.866313 0.672159 41 1 0 1.630031 -2.357210 1.347737 42 1 0 3.741515 -0.995482 -2.307561 43 1 0 1.545227 -3.194166 -1.606080 44 1 0 3.562608 -3.761543 0.304185 45 1 0 5.238533 -1.795357 -0.535563 46 1 0 4.031217 -1.392838 0.714095 47 1 0 4.909136 1.199448 -2.512335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1535539 0.0886214 0.0719121 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4222.0604280411 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65580369 A.U. after 11 cycles Convg = 0.7383D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005021169 RMS 0.001064838 Step number 22 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 2.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00362 0.00387 0.00583 0.00831 0.01259 Eigenvalues --- 0.01560 0.01768 0.02066 0.02282 0.02327 Eigenvalues --- 0.02526 0.02800 0.02819 0.02970 0.03041 Eigenvalues --- 0.03235 0.03369 0.03603 0.03739 0.04141 Eigenvalues --- 0.04292 0.04538 0.04944 0.05097 0.05134 Eigenvalues --- 0.05285 0.05443 0.05481 0.05503 0.05522 Eigenvalues --- 0.05565 0.05715 0.05903 0.05962 0.06083 Eigenvalues --- 0.06380 0.06933 0.07435 0.07529 0.08347 Eigenvalues --- 0.09318 0.11416 0.11656 0.11974 0.12155 Eigenvalues --- 0.13505 0.13727 0.13849 0.14204 0.14716 Eigenvalues --- 0.14800 0.15226 0.15586 0.15809 0.15990 Eigenvalues --- 0.16005 0.16018 0.16028 0.16210 0.16268 Eigenvalues --- 0.17081 0.17131 0.18052 0.18412 0.20168 Eigenvalues --- 0.20279 0.20809 0.21372 0.21539 0.21627 Eigenvalues --- 0.21850 0.22983 0.23554 0.23744 0.24117 Eigenvalues --- 0.24284 0.24913 0.24969 0.25031 0.25069 Eigenvalues --- 0.25196 0.25827 0.27480 0.27504 0.28357 Eigenvalues --- 0.33854 0.33993 0.34149 0.34255 0.34279 Eigenvalues --- 0.34306 0.34392 0.34486 0.37417 0.38567 Eigenvalues --- 0.39535 0.40098 0.41635 0.44056 0.44951 Eigenvalues --- 0.47082 0.50477 0.51087 0.51648 0.52992 Eigenvalues --- 0.54307 0.55713 0.56307 0.58278 0.59876 Eigenvalues --- 0.60941 0.60986 0.61804 0.64593 0.67335 Eigenvalues --- 0.74038 0.76778 0.76814 0.77159 0.79390 Eigenvalues --- 0.80269 0.91700 0.92992 0.93717 0.95592 Eigenvalues --- 0.96308 0.98341 0.98514 0.99949 1.00052 Eigenvalues --- 1.00188 1.02894 1.25302 33.35835 58.07512 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.01392 0.10333 -0.51051 0.01480 0.49725 DIIS coeff's: -0.10709 -0.09201 -0.04516 0.22346 -0.04421 DIIS coeff's: -0.06548 0.04724 0.02673 -0.00078 -0.00712 DIIS coeff's: 0.00241 -0.00902 -0.08319 0.04805 -0.00577 DIIS coeff's: -0.01885 0.01198 Cosine: 0.119 > 0.000 Length: 5.182 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.04656332 RMS(Int)= 0.00067137 Iteration 2 RMS(Cart)= 0.00112530 RMS(Int)= 0.00020413 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00020413 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07651 -0.00502 -0.00559 -0.00248 -0.00807 3.06844 R2 3.04762 0.00164 -0.00030 0.00254 0.00224 3.04986 R3 3.03326 -0.00057 0.00070 -0.00046 0.00025 3.03351 R4 2.78173 -0.00014 -0.00062 0.00012 -0.00049 2.78124 R5 3.09162 -0.00322 -0.00375 -0.00092 -0.00466 3.08696 R6 3.02436 -0.00055 0.00004 -0.00091 -0.00088 3.02349 R7 3.05673 0.00112 0.00434 0.00027 0.00460 3.06133 R8 2.77663 -0.00008 -0.00081 0.00022 -0.00059 2.77604 R9 3.09343 0.00113 0.00303 0.00048 0.00351 3.09694 R10 3.02691 -0.00068 0.00160 -0.00064 0.00096 3.02787 R11 3.02352 -0.00065 0.00027 -0.00018 0.00009 3.02361 R12 2.78815 0.00017 -0.00119 0.00074 -0.00044 2.78770 R13 2.73067 0.00099 0.00811 0.00001 0.00812 2.73879 R14 1.84510 -0.00037 -0.00153 0.00026 -0.00127 1.84383 R15 1.84154 -0.00016 -0.00077 0.00044 -0.00033 1.84121 R16 1.83859 -0.00011 -0.00089 0.00034 -0.00056 1.83803 R17 1.83745 -0.00006 -0.00098 0.00032 -0.00065 1.83679 R18 2.68455 0.00006 0.00120 0.00019 0.00138 2.68593 R19 1.83333 0.00004 0.00006 0.00001 0.00007 1.83340 R20 2.70562 0.00180 0.00060 -0.00062 0.00017 2.70578 R21 2.70903 0.00161 0.00081 0.00012 0.00070 2.70973 R22 2.30396 0.00000 0.00032 0.00014 0.00046 2.30442 R23 2.58429 0.00059 -0.00048 0.00114 0.00066 2.58494 R24 1.90797 0.00080 -0.00054 0.00114 0.00060 1.90857 R25 1.90801 0.00034 -0.00010 0.00030 0.00020 1.90821 R26 2.72633 0.00066 0.00112 -0.00045 0.00067 2.72700 R27 2.59851 0.00059 0.00007 -0.00037 -0.00033 2.59819 R28 2.63810 0.00024 -0.00093 0.00021 -0.00074 2.63736 R29 2.65499 0.00017 -0.00391 -0.00019 -0.00403 2.65096 R30 2.60745 0.00021 -0.00135 0.00040 -0.00089 2.60656 R31 1.91769 0.00017 -0.00098 0.00028 -0.00070 1.91699 R32 2.45074 -0.00030 0.00116 -0.00000 0.00117 2.45191 R33 2.67630 -0.00160 -0.00070 -0.00069 -0.00144 2.67487 R34 2.61875 -0.00083 -0.00062 -0.00002 -0.00061 2.61813 R35 2.46262 -0.00081 0.00064 -0.00005 0.00060 2.46321 R36 2.87891 0.00053 0.00013 0.00003 0.00016 2.87907 R37 2.06982 0.00009 -0.00026 -0.00011 -0.00037 2.06945 R38 2.07188 -0.00023 -0.00124 -0.00003 -0.00127 2.07061 R39 2.89946 0.00006 0.00054 0.00028 0.00116 2.90062 R40 2.07269 -0.00005 -0.00004 -0.00041 -0.00045 2.07224 R41 2.93737 -0.00032 -0.00428 -0.00004 -0.00466 2.93271 R42 2.07436 -0.00015 -0.00077 -0.00010 -0.00087 2.07349 R43 2.88985 -0.00083 -0.00040 0.00016 -0.00019 2.88966 R44 2.07876 -0.00003 -0.00018 -0.00010 -0.00028 2.07849 R45 2.06305 0.00004 -0.00048 0.00040 -0.00008 2.06297 R46 2.06927 -0.00007 0.00032 -0.00022 0.00010 2.06937 R47 2.59948 0.00069 0.00078 -0.00058 0.00020 2.59968 R48 2.77689 -0.00013 -0.00135 0.00076 -0.00066 2.77623 R49 2.04543 0.00009 -0.00053 0.00024 -0.00029 2.04514 A1 1.75738 0.00024 0.00072 0.00148 0.00214 1.75953 A2 1.75099 0.00008 0.00216 -0.00135 0.00078 1.75176 A3 2.02284 -0.00064 0.00025 0.00092 0.00118 2.02401 A4 1.85130 0.00014 0.00271 -0.00099 0.00170 1.85300 A5 1.98141 -0.00047 -0.00203 0.00020 -0.00180 1.97960 A6 2.06153 0.00067 -0.00275 -0.00024 -0.00297 2.05856 A7 1.72953 0.00242 0.00477 -0.00123 0.00347 1.73300 A8 1.83684 0.00057 -0.00227 0.00167 -0.00064 1.83620 A9 1.98201 -0.00115 -0.00137 0.00089 -0.00049 1.98152 A10 1.75200 0.00043 0.00240 -0.00068 0.00165 1.75365 A11 2.08178 -0.00137 -0.00207 0.00081 -0.00127 2.08050 A12 2.03842 -0.00025 -0.00047 -0.00141 -0.00185 2.03657 A13 1.76200 -0.00020 -0.00169 -0.00026 -0.00198 1.76002 A14 1.76380 0.00030 -0.00052 0.00214 0.00159 1.76539 A15 1.98809 0.00008 0.00243 -0.00052 0.00192 1.99001 A16 1.79633 -0.00009 -0.00178 0.00020 -0.00160 1.79473 A17 2.04451 0.00001 0.00029 -0.00043 -0.00014 2.04437 A18 2.06385 -0.00009 0.00067 -0.00073 -0.00003 2.06381 A19 2.25451 0.00052 0.01470 -0.00148 0.01322 2.26773 A20 2.24033 -0.00055 0.00215 -0.00562 -0.00347 2.23686 A21 2.09497 -0.00308 0.00268 0.00055 0.00323 2.09820 A22 1.97466 0.00015 0.00166 -0.00233 -0.00067 1.97399 A23 1.97364 -0.00055 -0.00311 -0.00123 -0.00434 1.96930 A24 1.94307 0.00014 0.00052 0.00076 0.00129 1.94436 A25 1.94405 -0.00009 -0.00007 -0.00059 -0.00066 1.94339 A26 1.90047 -0.00012 -0.00092 0.00027 -0.00066 1.89981 A27 1.91216 -0.00040 0.00527 0.00039 0.00448 1.91664 A28 2.11237 -0.00020 -0.00313 0.00048 -0.00367 2.10870 A29 1.99909 0.00027 -0.00039 -0.00019 -0.00163 1.99747 A30 2.03215 -0.00005 -0.00561 0.00234 -0.00450 2.02765 A31 2.24864 0.00489 -0.00044 0.00038 0.00016 2.24879 A32 2.20611 -0.00438 -0.00194 -0.00016 -0.00182 2.20429 A33 1.82716 -0.00052 0.00003 -0.00016 -0.00002 1.82714 A34 1.98856 -0.00034 0.00203 0.00107 0.00291 1.99148 A35 2.08380 0.00020 0.00065 0.00232 0.00248 2.08628 A36 2.04681 0.00037 0.00123 0.00445 0.00522 2.05203 A37 2.14343 -0.00019 -0.00045 -0.00009 -0.00056 2.14287 A38 1.83583 -0.00021 -0.00031 0.00026 -0.00007 1.83576 A39 1.87308 0.00425 -0.00924 -0.00009 -0.00932 1.86376 A40 1.91671 -0.00191 -0.00071 -0.00041 -0.00110 1.91562 A41 1.89896 -0.00085 -0.00100 -0.00069 -0.00166 1.89730 A42 1.93186 -0.00271 0.00311 -0.00141 0.00165 1.93351 A43 1.93713 0.00071 0.00484 0.00225 0.00704 1.94417 A44 1.90562 0.00052 0.00277 0.00033 0.00304 1.90866 A45 1.88389 0.00327 -0.00013 0.00043 0.00032 1.88421 A46 1.81599 -0.00025 0.00352 0.00028 0.00367 1.81966 A47 1.92751 -0.00097 -0.00069 -0.00260 -0.00329 1.92422 A48 2.04621 -0.00213 -0.00206 -0.00078 -0.00268 2.04353 A49 1.87018 -0.00086 0.00005 -0.00072 -0.00069 1.86950 A50 1.91874 0.00101 -0.00064 0.00314 0.00246 1.92119 A51 1.90742 0.00295 -0.00079 0.00025 -0.00024 1.90718 A52 1.85905 -0.00060 -0.00044 0.00011 -0.00114 1.85791 A53 1.89368 -0.00030 -0.00050 -0.00177 -0.00204 1.89164 A54 1.96000 -0.00130 0.00269 0.00173 0.00471 1.96471 A55 1.91137 -0.00117 -0.00514 -0.00076 -0.00613 1.90523 A56 1.93051 0.00052 0.00423 0.00033 0.00476 1.93527 A57 1.95447 -0.00012 -0.00192 0.00075 -0.00098 1.95348 A58 1.86375 -0.00125 -0.00155 0.00017 -0.00116 1.86259 A59 1.93847 0.00019 -0.00035 0.00011 -0.00040 1.93807 A60 1.78163 0.00106 -0.00006 0.00013 -0.00083 1.78080 A61 1.95200 -0.00038 0.00293 -0.00102 0.00215 1.95416 A62 1.96672 0.00053 0.00083 -0.00006 0.00105 1.96777 A63 1.76201 0.00000 0.00084 0.00048 0.00096 1.76297 A64 1.97903 -0.00008 -0.00097 -0.00008 -0.00093 1.97810 A65 1.91700 0.00016 0.00188 -0.00075 0.00121 1.91821 A66 1.95343 -0.00096 0.00058 -0.00028 0.00044 1.95387 A67 1.94141 0.00095 -0.00175 0.00063 -0.00102 1.94039 A68 1.90771 -0.00002 -0.00054 0.00004 -0.00056 1.90716 A69 2.00002 0.00008 0.00070 0.00038 0.00099 2.00101 A70 2.09282 -0.00090 -0.00047 0.00013 -0.00044 2.09238 A71 2.18889 0.00081 -0.00024 -0.00044 -0.00061 2.18828 A72 2.24426 0.00140 0.00128 0.00024 0.00147 2.24573 A73 1.87126 -0.00046 -0.00017 0.00047 0.00015 1.87140 A74 2.16739 -0.00094 -0.00106 -0.00071 -0.00171 2.16568 A75 2.11597 0.00016 -0.00047 0.00040 -0.00003 2.11595 A76 2.17803 -0.00014 -0.00007 -0.00083 -0.00085 2.17717 A77 1.98917 -0.00002 0.00056 0.00043 0.00088 1.99005 A78 1.91676 0.00046 0.00017 -0.00031 -0.00013 1.91662 A79 2.27941 -0.00115 -0.00001 0.00028 0.00029 2.27970 A80 2.08656 0.00069 -0.00020 0.00002 -0.00023 2.08632 A81 1.97371 0.00073 0.00060 -0.00029 0.00008 1.97379 A82 2.10556 -0.00042 0.00075 -0.00040 0.00022 2.10578 A83 2.20390 -0.00031 -0.00092 0.00071 -0.00035 2.20354 D1 -2.93688 -0.00030 -0.02086 0.00998 -0.01087 -2.94775 D2 1.44899 -0.00053 -0.02437 0.01099 -0.01341 1.43558 D3 -0.79179 -0.00105 -0.02273 0.01176 -0.01096 -0.80274 D4 -1.68429 -0.00046 0.06234 -0.02829 0.03402 -1.65027 D5 0.13319 -0.00025 0.06553 -0.02950 0.03605 0.16924 D6 2.42524 0.00041 0.06264 -0.03050 0.03214 2.45737 D7 3.10621 -0.00002 0.02109 -0.00838 0.01274 3.11894 D8 1.28406 -0.00035 0.01901 -0.00924 0.00972 1.29378 D9 -0.96177 -0.00037 0.02143 -0.00842 0.01302 -0.94875 D10 -1.61040 -0.00189 0.01682 -0.01313 0.00364 -1.60676 D11 0.19534 -0.00053 0.02012 -0.01386 0.00635 0.20170 D12 2.44580 -0.00123 0.01692 -0.01376 0.00311 2.44891 D13 3.13850 0.00047 -0.01262 -0.00377 -0.01635 3.12214 D14 1.26298 -0.00081 -0.01181 -0.00506 -0.01690 1.24607 D15 -0.98692 0.00010 -0.01185 -0.00314 -0.01499 -1.00192 D16 1.38942 -0.00155 -0.01786 0.00183 -0.01604 1.37338 D17 -3.10476 0.00131 -0.01273 0.00072 -0.01197 -3.11672 D18 -0.82705 -0.00030 -0.01375 0.00027 -0.01352 -0.84057 D19 3.05104 0.00139 0.00836 0.02439 0.03277 3.08382 D20 1.20694 0.00146 0.01089 0.02370 0.03456 1.24150 D21 -1.02520 0.00131 0.00893 0.02338 0.03232 -0.99289 D22 1.63535 -0.00019 -0.02593 0.00800 -0.01795 1.61740 D23 -2.82967 0.00005 -0.02751 0.01025 -0.01724 -2.84690 D24 -0.53361 -0.00015 -0.02792 0.00911 -0.01881 -0.55242 D25 -2.66935 0.00016 -0.02624 0.01583 -0.01038 -2.67974 D26 1.79705 0.00030 -0.02375 0.01545 -0.00833 1.78873 D27 -0.48742 0.00044 -0.02307 0.01641 -0.00665 -0.49407 D28 2.99970 -0.00362 -0.03823 0.00452 -0.03372 2.96598 D29 0.89867 -0.00181 -0.03601 0.00651 -0.02953 0.86914 D30 -1.18616 -0.00079 -0.03837 0.00677 -0.03157 -1.21773 D31 -1.15235 0.00026 -0.01185 -0.00209 -0.01432 -1.16666 D32 -3.08872 -0.00024 -0.00993 -0.00269 -0.01224 -3.10096 D33 1.04386 -0.00019 -0.00973 -0.00279 -0.01253 1.03133 D34 -2.69667 0.00041 0.03440 0.00168 0.03623 -2.66044 D35 -0.51090 -0.00050 0.03397 0.00116 0.03535 -0.47555 D36 1.54730 0.00007 0.03486 0.00374 0.03868 1.58598 D37 2.22073 0.00043 -0.03741 0.00207 -0.03528 2.18545 D38 0.09947 0.00068 -0.03994 -0.00021 -0.04011 0.05936 D39 -1.97927 0.00055 -0.04441 0.00026 -0.04402 -2.02328 D40 -0.34130 0.00012 -0.00525 0.00550 0.00055 -0.34075 D41 2.85510 0.00017 -0.00278 0.00408 0.00158 2.85668 D42 -2.92004 0.00010 0.01987 -0.00005 0.01954 -2.90051 D43 0.27636 0.00015 0.02234 -0.00147 0.02056 0.29692 D44 0.70084 0.00074 0.02371 0.00049 0.02418 0.72502 D45 -1.34079 -0.00004 0.02060 0.00030 0.02089 -1.31990 D46 2.77692 0.00086 0.02282 -0.00274 0.02011 2.79703 D47 -2.50359 0.00039 -0.01030 0.00176 -0.00856 -2.51215 D48 1.73796 -0.00038 -0.01341 0.00156 -0.01185 1.72612 D49 -0.42750 0.00052 -0.01119 -0.00147 -0.01264 -0.44014 D50 -0.03643 -0.00048 -0.02133 -0.00281 -0.02443 -0.06086 D51 3.08059 -0.00070 -0.02547 -0.00271 -0.02851 3.05209 D52 -3.12575 -0.00004 0.00671 -0.00386 0.00290 -3.12285 D53 -0.00873 -0.00025 0.00257 -0.00376 -0.00119 -0.00991 D54 -3.07984 0.00021 0.02098 0.00157 0.02218 -3.05766 D55 0.06745 0.00009 0.02975 -0.00126 0.02825 0.09570 D56 0.01117 0.00014 -0.00674 0.00261 -0.00415 0.00702 D57 -3.12473 0.00002 0.00203 -0.00023 0.00193 -3.12280 D58 3.12973 0.00029 0.01602 0.00269 0.01873 -3.13473 D59 -0.07016 0.00017 0.01338 0.00423 0.01764 -0.05251 D60 0.58788 -0.00020 0.01092 -0.01160 -0.00072 0.58716 D61 -2.61200 -0.00032 0.00829 -0.01006 -0.00180 -2.61381 D62 -3.10190 -0.00046 -0.01040 -0.00550 -0.01601 -3.11791 D63 0.06806 -0.00022 -0.00567 -0.00563 -0.01134 0.05672 D64 -0.54661 -0.00004 -0.00572 0.00772 0.00205 -0.54456 D65 2.62335 0.00020 -0.00099 0.00759 0.00673 2.63008 D66 3.13186 -0.00017 -0.01340 0.00098 -0.01245 3.11940 D67 0.05142 -0.00008 -0.01072 -0.00064 -0.01136 0.04006 D68 3.11361 -0.00017 -0.00252 -0.00018 -0.00270 3.11090 D69 -0.02338 -0.00002 -0.00020 -0.00178 -0.00197 -0.02534 D70 0.00266 -0.00020 -0.00604 -0.00216 -0.00814 -0.00547 D71 -3.10531 -0.00019 -0.00367 -0.00176 -0.00541 -3.11072 D72 -0.00860 0.00003 0.00790 -0.00032 0.00755 -0.00106 D73 3.12691 0.00016 -0.00153 0.00270 0.00107 3.12797 D74 0.88349 0.00166 0.00689 0.00042 0.00764 0.89112 D75 2.94250 0.00204 0.00745 0.00179 0.00895 2.95146 D76 -1.18873 0.00097 0.01105 0.00287 0.01387 -1.17486 D77 2.97488 0.00040 0.00221 -0.00095 0.00155 2.97644 D78 -1.24929 0.00078 0.00276 0.00042 0.00287 -1.24642 D79 0.90266 -0.00030 0.00636 0.00150 0.00779 0.91046 D80 -1.18938 -0.00030 0.01098 0.00003 0.01137 -1.17801 D81 0.86964 0.00008 0.01154 0.00140 0.01269 0.88232 D82 3.02159 -0.00100 0.01514 0.00248 0.01760 3.03919 D83 0.70922 0.00021 -0.01438 -0.00159 -0.01613 0.69309 D84 2.80139 -0.00097 -0.01367 -0.00167 -0.01546 2.78593 D85 -1.34184 -0.00094 -0.01365 -0.00224 -0.01595 -1.35779 D86 2.78742 0.00293 -0.01327 -0.00129 -0.01459 2.77284 D87 -1.40359 0.00176 -0.01255 -0.00137 -0.01392 -1.41751 D88 0.73637 0.00179 -0.01253 -0.00194 -0.01441 0.72196 D89 -1.35503 0.00100 -0.01525 -0.00021 -0.01548 -1.37052 D90 0.73714 -0.00018 -0.01454 -0.00029 -0.01482 0.72232 D91 2.87710 -0.00015 -0.01452 -0.00086 -0.01530 2.86179 D92 -1.63803 0.00055 0.03208 -0.00134 0.03083 -1.60721 D93 0.34960 -0.00038 0.02942 -0.00077 0.02864 0.37824 D94 2.45636 0.00069 0.03175 -0.00127 0.03044 2.48681 D95 2.55770 -0.00193 0.03180 -0.00272 0.02915 2.58685 D96 -1.73785 -0.00286 0.02913 -0.00215 0.02697 -1.71089 D97 0.36891 -0.00179 0.03147 -0.00265 0.02877 0.39768 D98 0.41651 0.00012 0.03352 -0.00321 0.03025 0.44677 D99 2.40415 -0.00081 0.03086 -0.00264 0.02807 2.43222 D100 -1.77227 0.00026 0.03319 -0.00314 0.02987 -1.74240 D101 1.42597 -0.00042 -0.01229 0.00240 -0.00991 1.41606 D102 -0.68442 0.00013 -0.01192 0.00235 -0.00958 -0.69400 D103 -2.82410 0.00016 -0.01040 0.00204 -0.00843 -2.83253 D104 -0.62778 -0.00026 -0.00942 0.00144 -0.00798 -0.63575 D105 -2.73817 0.00028 -0.00905 0.00139 -0.00765 -2.74582 D106 1.40534 0.00031 -0.00753 0.00108 -0.00650 1.39884 D107 -2.72428 -0.00071 -0.01324 0.00261 -0.01055 -2.73483 D108 1.44851 -0.00016 -0.01287 0.00255 -0.01022 1.43829 D109 -0.69117 -0.00013 -0.01135 0.00225 -0.00907 -0.70024 D110 0.00411 0.00029 0.00199 0.00380 0.00577 0.00988 D111 3.11636 0.00024 -0.00008 0.00346 0.00340 3.11976 D112 3.12249 0.00013 -0.00185 0.00391 0.00198 3.12447 D113 -0.04845 0.00008 -0.00392 0.00357 -0.00039 -0.04884 D114 -0.01003 0.00019 0.00701 -0.00172 0.00532 -0.00472 D115 -3.11527 0.00021 0.00957 -0.00128 0.00826 -3.10700 D116 3.12676 0.00003 0.00454 -0.00004 0.00455 3.13132 D117 0.02153 0.00005 0.00711 0.00039 0.00750 0.02903 Item Value Threshold Converged? Maximum Force 0.005021 0.002500 NO RMS Force 0.001065 0.001667 YES Maximum Displacement 0.253740 0.010000 NO RMS Displacement 0.046493 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.951287 0.000000 3 P 2.925591 5.230186 0.000000 4 O 1.623747 1.633548 3.622462 0.000000 5 O 1.613916 4.102463 1.638830 2.494914 0.000000 6 O 3.576881 1.599960 5.491711 2.464247 4.744236 7 O 1.605265 3.506822 3.093164 2.480257 2.573810 8 O 3.129609 1.619987 5.922454 2.584781 4.609709 9 O 4.086872 6.268478 1.602281 4.653705 2.498180 10 O 3.385555 4.795100 1.600024 3.363926 2.501987 11 O 8.184438 6.289077 9.470150 7.217040 9.231167 12 O 5.341419 4.257214 6.696493 4.753836 6.443709 13 O 1.471768 3.466605 4.061459 2.625914 2.580555 14 O 4.072833 1.469016 6.062380 2.596683 4.921549 15 O 3.468847 6.021726 1.475189 4.504777 2.613440 16 O 7.272756 8.283159 8.594750 8.145061 8.356024 17 N 3.859888 4.320979 6.401103 4.479256 5.382611 18 N 6.408693 5.999287 7.755408 6.338780 7.588110 19 N 4.611879 4.472396 6.640276 4.796245 6.040792 20 N 5.350756 6.190798 7.221711 6.156988 6.644325 21 N 7.538242 7.789660 8.656382 7.884719 8.629110 22 C 4.945472 2.644702 6.913963 3.863818 6.184800 23 C 6.531195 5.546655 7.880101 6.099075 7.683948 24 C 5.744534 3.907782 7.262808 4.784194 6.852017 25 C 7.157936 5.188626 8.783419 6.238333 8.349835 26 C 7.255740 5.737462 8.957585 6.650192 8.546484 27 C 4.471509 4.938909 6.629931 5.057179 5.907118 28 C 5.645645 5.591756 7.253755 5.836297 6.924992 29 C 6.342577 7.126513 7.858163 7.080625 7.529682 30 C 6.443600 6.806427 7.855514 6.892123 7.636691 31 C 7.481749 7.348163 8.571387 7.567202 8.568444 32 H 2.181282 4.420634 3.215200 3.379756 2.896343 33 H 3.320597 2.190581 6.164393 2.936685 4.696231 34 H 4.119078 5.451167 2.153403 4.125124 3.341781 35 H 4.511346 6.947920 2.156574 5.320199 2.946026 36 H 8.329497 6.258897 9.525780 7.213339 9.289462 37 H 3.222395 3.340480 5.956010 3.607661 4.817273 38 H 4.002539 4.954374 6.455005 4.902016 5.400709 39 H 3.982899 3.550506 6.041487 3.924326 5.407305 40 H 5.529153 2.832549 7.463948 4.232352 6.674558 41 H 5.111538 2.964363 7.384321 4.260505 6.522923 42 H 7.255102 6.332280 8.273238 6.787092 8.265878 43 H 5.964654 4.136010 7.119956 4.858430 6.860673 44 H 7.497757 5.213316 9.347432 6.480274 8.753039 45 H 8.320421 6.817438 9.958497 7.738980 9.602437 46 H 6.956058 5.447862 8.947579 6.446426 8.367598 47 H 8.318123 8.051588 9.223192 8.295532 9.331751 6 7 8 9 10 6 O 0.000000 7 O 3.390594 0.000000 8 O 2.475249 3.644709 0.000000 9 O 6.757497 4.610800 7.033725 0.000000 10 O 4.817431 3.370958 5.851628 2.503194 0.000000 11 O 4.830168 7.381327 6.794066 10.822208 8.427864 12 O 2.688968 4.320456 4.620620 8.180165 5.953072 13 O 4.367769 2.637697 2.989481 4.992141 4.780869 14 O 2.647919 4.861654 2.630583 6.836450 5.479499 15 O 6.050874 3.074439 6.466250 2.626689 2.640169 16 O 7.581120 6.051290 7.445840 10.077044 9.046862 17 N 4.312168 3.492259 3.082284 7.754682 6.795752 18 N 4.623971 5.084820 5.840150 9.344114 7.353032 19 N 3.611721 3.580120 3.829380 8.183426 6.593008 20 N 5.716537 4.371544 5.213196 8.694754 7.661881 21 N 6.586412 6.081275 7.389469 10.249008 8.559417 22 C 1.449307 4.646963 3.117400 8.194962 6.170641 23 C 4.020773 5.373824 5.661441 9.411466 7.213797 24 C 2.386837 5.069822 4.469212 8.624410 6.361396 25 C 3.784743 6.441475 5.498654 10.167613 7.898327 26 C 4.322412 6.325314 5.703824 10.450194 8.273810 27 C 4.479460 3.598142 3.972926 8.113370 6.912284 28 C 4.475289 4.362670 5.142566 8.845778 7.115693 29 C 6.385858 5.117077 6.323528 9.385159 8.189965 30 C 5.781510 5.083021 6.240201 9.442790 7.899407 31 C 5.982381 6.042233 7.152164 10.165666 8.236642 32 H 4.295886 0.975713 4.350197 4.716736 3.823136 33 H 3.368357 4.160267 0.974327 7.121231 6.249861 34 H 5.217691 3.763386 6.508092 3.034210 0.971990 35 H 7.477255 5.026353 7.552363 0.972645 3.362353 36 H 4.888468 7.656261 6.945139 10.789403 8.375898 37 H 3.505906 3.115018 2.084685 7.265092 6.229489 38 H 5.140910 3.793857 3.681993 7.717270 7.074909 39 H 2.606800 3.047787 3.153680 7.559263 5.844750 40 H 2.091111 5.468175 3.497074 8.614396 6.622053 41 H 2.078407 4.807315 2.828434 8.710522 6.840076 42 H 4.751899 6.029472 6.619912 9.779859 7.483901 43 H 2.681518 5.348622 5.034843 8.389453 6.018816 44 H 4.034506 6.976388 5.427699 10.677337 8.487501 45 H 5.403939 7.334576 6.749737 11.464366 9.256649 46 H 4.217697 6.125560 5.126029 10.442663 8.420657 47 H 6.593614 6.864892 7.991698 10.796641 8.756736 11 12 13 14 15 11 O 0.000000 12 O 3.155245 0.000000 13 O 9.004576 6.196217 0.000000 14 O 6.734807 5.281357 4.490415 0.000000 15 O 9.704035 6.762216 4.442918 7.070233 0.000000 16 O 8.860725 6.428367 7.213417 9.718092 7.669837 17 N 7.602661 4.919395 3.373591 5.634085 6.236491 18 N 4.322721 2.325227 7.011240 7.216531 7.389498 19 N 5.637680 2.942267 4.846584 5.835086 6.389110 20 N 7.916131 5.229722 5.145325 7.601086 6.602310 21 N 6.378783 4.511346 7.966503 9.126949 7.927646 22 C 3.739845 2.412365 5.561155 3.280478 7.399256 23 C 2.910172 1.431839 7.263918 6.569583 7.758431 24 C 2.464957 1.433926 6.560449 4.588799 7.587179 25 C 1.421334 2.392691 7.836361 5.736592 9.030693 26 C 2.368319 2.342833 7.815196 6.562762 8.968966 27 C 7.027360 4.297275 4.342961 6.333801 6.254389 28 C 5.369191 2.892056 6.038252 6.929366 6.821638 29 C 7.795840 5.287496 6.353117 8.551615 7.084250 30 C 6.491769 4.173780 6.725121 8.189506 7.185286 31 C 5.158044 3.597958 8.071182 8.591585 8.007556 32 H 8.034262 4.901392 2.882159 5.786527 2.768006 33 H 7.711752 5.594081 2.814357 2.832095 6.774547 34 H 8.335804 5.927356 5.536918 6.187559 2.733158 35 H 11.597565 8.846961 5.212762 7.573618 2.727010 36 H 0.970193 3.646618 9.203736 6.511330 9.890934 37 H 7.234282 4.595450 2.810247 4.631116 6.016992 38 H 8.601540 5.853517 3.236036 6.228508 6.205795 39 H 5.199632 2.349687 4.406035 4.911382 5.983549 40 H 3.933539 3.362219 6.110901 2.937365 8.111775 41 H 4.126727 2.749390 5.465301 3.714646 7.758161 42 H 2.727570 2.083160 8.113130 7.285610 8.117791 43 H 2.543825 2.062149 6.949985 4.622741 7.554367 44 H 2.086292 3.281936 8.042476 5.558421 9.695862 45 H 2.502643 3.304715 8.863212 7.596972 9.906897 46 H 3.315063 2.737045 7.321175 6.322480 8.953025 47 H 4.988701 4.014615 9.003985 9.220178 8.675067 16 17 18 19 20 16 O 0.000000 17 N 4.605129 0.000000 18 N 4.598547 4.802881 0.000000 19 N 4.095373 2.332316 2.482519 0.000000 20 N 2.297990 2.307224 4.085588 2.399819 0.000000 21 N 3.066410 5.456640 2.252491 3.582902 3.766052 22 C 7.805412 4.790721 4.344742 3.733432 6.045956 23 C 6.006139 5.405844 1.443068 3.142982 5.216531 24 C 7.661157 5.537175 3.545507 3.871830 6.265412 25 C 8.006493 6.311091 3.697554 4.495345 6.820151 26 C 6.738790 5.727177 2.540784 3.684578 5.801730 27 C 3.480666 1.367893 3.666600 1.402829 1.297497 28 C 3.593391 3.563143 1.374902 1.379334 2.725467 29 C 1.219445 3.630734 3.605563 2.876770 1.415479 30 C 2.384806 4.094344 2.214270 2.433497 2.419697 31 C 4.273420 5.743540 1.395632 3.549773 4.493756 32 H 5.504940 3.518235 5.262413 3.757950 4.007072 33 H 7.971702 3.422544 6.748444 4.613849 5.688894 34 H 9.018010 7.231580 7.221082 6.768330 7.840997 35 H 10.146103 8.002961 9.840622 8.592916 8.847373 36 H 9.675035 8.108201 5.141632 6.271231 8.612694 37 H 5.490777 1.009969 4.962215 2.529087 3.209483 38 H 4.645839 1.009779 5.634410 3.219921 2.459423 39 H 5.019419 2.572027 2.764560 1.014428 3.248977 40 H 8.870938 5.643391 5.359800 4.788592 7.062672 41 H 7.259521 4.145222 4.154912 3.218290 5.437728 42 H 6.592718 6.420968 2.053363 4.134970 6.073149 43 H 8.475900 6.371497 4.292018 4.768733 7.126358 44 H 8.606964 6.521984 4.555160 4.979350 7.270490 45 H 7.094528 6.604273 3.024886 4.529990 6.442258 46 H 6.290620 4.970603 2.702509 3.145871 5.169015 47 H 5.195457 6.785315 2.158503 4.539610 5.572654 21 22 23 24 25 21 N 0.000000 22 C 6.480851 0.000000 23 C 3.632255 3.461822 0.000000 24 C 5.792014 1.523539 2.344845 0.000000 25 C 5.868464 2.558243 2.364507 1.551923 0.000000 26 C 4.535368 3.291305 1.534940 2.395027 1.529140 27 C 4.095124 4.814958 4.517971 5.186612 5.844253 28 C 2.259239 4.435155 2.542000 4.087982 4.470754 29 C 2.593817 6.587461 4.955379 6.483642 6.877911 30 C 1.385456 5.807506 3.626790 5.426147 5.706162 31 C 1.303476 5.726102 2.532717 4.820147 4.794274 32 H 5.890867 5.473161 5.784999 5.811058 7.106922 33 H 8.190829 4.013174 6.621774 5.413084 6.407691 34 H 8.342053 6.481304 7.097589 6.445052 7.939200 35 H 10.570843 8.921903 10.026145 9.372705 10.902649 36 H 7.252511 3.828145 3.701956 2.689277 1.962803 37 H 5.978739 4.090025 5.308502 5.020293 5.921998 38 H 6.014700 5.734042 6.339340 6.509927 7.318288 39 H 4.291553 2.876242 2.994182 3.142265 4.034636 40 H 7.528191 1.095106 4.352195 2.168960 2.907819 41 H 6.154934 1.095719 3.493702 2.177066 2.753420 42 H 3.897935 4.222519 1.096583 2.863356 2.748405 43 H 6.504890 2.150011 3.042530 1.097245 2.196904 44 H 6.672712 2.620356 3.340320 2.212496 1.099888 45 H 4.678619 4.325332 2.208024 3.357971 2.185844 46 H 4.519469 3.197978 2.167891 2.805467 2.178810 47 H 2.130431 6.237458 2.812987 5.126792 4.925543 26 27 28 29 30 26 C 0.000000 27 C 5.014148 0.000000 28 C 3.363584 2.334717 0.000000 29 C 5.674150 2.382357 2.458369 0.000000 30 C 4.451763 2.727697 1.375692 1.469119 0.000000 31 C 3.523944 4.460070 2.193439 3.581916 2.136442 32 H 6.816700 3.506685 4.413457 4.707040 4.875967 33 H 6.621088 4.528898 5.966122 6.908169 6.981506 34 H 8.269929 7.172024 7.106964 8.206808 7.823262 35 H 11.091676 8.380013 9.251483 9.547643 9.736373 36 H 3.225553 7.647924 6.129777 8.580484 7.309775 37 H 5.579116 2.075281 3.886700 4.444602 4.676941 38 H 6.713604 2.008492 4.330965 3.870064 4.631213 39 H 3.561717 2.097620 2.055957 3.808806 3.279802 40 H 3.965214 5.808832 5.509871 7.652032 6.881602 41 H 3.083869 4.208866 4.044515 6.047388 5.373801 42 H 2.171202 5.477294 3.356302 5.641446 4.227163 43 H 3.275683 6.056336 4.933188 7.318443 6.233331 44 H 2.201944 6.231786 5.153647 7.463021 6.400219 45 H 1.091677 5.800834 3.990738 6.135614 4.854995 46 H 1.095062 4.349468 3.081006 5.201899 4.170709 47 H 3.740204 5.523852 3.222305 4.611513 3.194074 31 32 33 34 35 31 C 0.000000 32 H 6.045254 0.000000 33 H 8.033888 4.789346 0.000000 34 H 7.987251 4.113180 6.994125 0.000000 35 H 10.598295 4.961022 7.576636 3.807200 0.000000 36 H 6.033456 8.383194 7.830074 8.305011 11.612295 37 H 6.068880 3.401136 2.481373 6.743200 7.599737 38 H 6.458834 3.622947 3.800517 7.546290 7.847234 39 H 4.021702 3.472783 4.031461 6.067862 8.053148 40 H 6.722839 6.349881 4.250011 6.986835 9.388794 41 H 5.529198 5.533384 3.698365 7.187627 9.362204 42 H 2.636043 6.418990 7.590067 7.237076 10.419403 43 H 5.468422 6.142097 5.944553 6.039412 9.202279 44 H 5.678683 7.686573 6.256075 8.627673 11.420111 45 H 3.628947 7.772224 7.649195 9.194004 12.100263 46 H 3.762998 6.584681 5.987132 8.519444 11.035191 47 H 1.082242 6.908833 8.904473 8.419860 11.267012 36 37 38 39 40 36 H 0.000000 37 H 7.637143 0.000000 38 H 9.103391 1.714483 0.000000 39 H 5.713150 2.359879 3.507647 0.000000 40 H 3.781424 4.862206 6.553028 3.940091 0.000000 41 H 4.390176 3.530573 5.114467 2.543058 1.787550 42 H 3.511279 6.326231 7.327851 3.977865 5.006389 43 H 2.433512 5.786938 7.307079 3.967705 2.446185 44 H 2.337592 6.071239 7.526248 4.513259 2.640957 45 H 3.441053 6.544137 7.568642 4.549953 4.897282 46 H 4.079852 4.872565 5.950782 3.149929 3.914492 47 H 5.867608 7.055576 7.523510 4.902658 7.162406 41 42 43 44 45 41 H 0.000000 42 H 4.429017 0.000000 43 H 3.071259 3.232698 0.000000 44 H 2.645190 3.818660 2.827018 0.000000 45 H 4.095950 2.451502 4.104599 2.713641 0.000000 46 H 2.635064 3.062187 3.846762 2.451498 1.783268 47 H 6.146101 2.492516 5.645045 5.863936 3.604425 46 47 46 H 0.000000 47 H 4.220650 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.718235 0.300469 0.757430 2 15 0 -1.310257 -2.231700 1.319398 3 15 0 -4.313553 0.875860 -1.626468 4 8 0 -2.412572 -1.283732 0.574591 5 8 0 -4.102195 0.438289 -0.061341 6 8 0 -0.104183 -2.093318 0.277233 7 8 0 -1.577846 0.925265 -0.183855 8 8 0 -0.742770 -1.339665 2.546830 9 8 0 -5.900399 0.710220 -1.774064 10 8 0 -3.749420 -0.413778 -2.387168 11 8 0 4.004463 -3.650042 -1.729298 12 8 0 2.012907 -1.269529 -1.161465 13 8 0 -2.808648 0.783420 2.144760 14 8 0 -1.817700 -3.568818 1.654996 15 8 0 -3.740184 2.192336 -1.964585 16 8 0 2.974929 4.824625 0.643998 17 7 0 0.457205 1.499024 2.595576 18 7 0 3.416605 0.582156 -1.074433 19 7 0 1.855253 0.889723 0.830949 20 7 0 1.725925 3.155562 1.610936 21 7 0 4.137961 2.709055 -1.246661 22 6 0 1.155740 -2.764917 0.526311 23 6 0 3.370833 -0.840689 -1.310785 24 6 0 1.979282 -2.642626 -0.749618 25 6 0 3.455481 -3.077776 -0.549755 26 6 0 4.158394 -1.735484 -0.343762 27 6 0 1.355743 1.912630 1.650754 28 6 0 2.766531 1.317815 -0.111852 29 6 0 2.670771 3.644185 0.677078 30 6 0 3.216470 2.613629 -0.216498 31 6 0 4.234226 1.502883 -1.731357 32 1 0 -1.606935 1.899667 -0.225202 33 1 0 -1.347021 -1.319997 3.310903 34 1 0 -3.418816 -0.186017 -3.272374 35 1 0 -6.363055 1.546017 -1.591217 36 1 0 3.552536 -4.489270 -1.910218 37 1 0 -0.025819 0.617281 2.499369 38 1 0 -0.062239 2.246003 3.033588 39 1 0 1.256296 0.108979 0.584470 40 1 0 0.972615 -3.816443 0.771289 41 1 0 1.653310 -2.276408 1.371523 42 1 0 3.710706 -1.007968 -2.339862 43 1 0 1.502329 -3.230534 -1.543864 44 1 0 3.572070 -3.755061 0.308991 45 1 0 5.223274 -1.792450 -0.577310 46 1 0 4.032276 -1.376375 0.683027 47 1 0 4.856614 1.194421 -2.561255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1537335 0.0888840 0.0727214 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4227.8518921530 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65582260 A.U. after 11 cycles Convg = 0.9579D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008383129 RMS 0.001554423 Step number 23 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.27D-03 RLast= 2.05D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00321 0.00400 0.00628 0.00734 0.01217 Eigenvalues --- 0.01493 0.01790 0.02051 0.02301 0.02330 Eigenvalues --- 0.02547 0.02772 0.02796 0.02956 0.03041 Eigenvalues --- 0.03216 0.03363 0.03579 0.03824 0.04030 Eigenvalues --- 0.04311 0.04496 0.04882 0.05156 0.05210 Eigenvalues --- 0.05275 0.05443 0.05498 0.05506 0.05527 Eigenvalues --- 0.05616 0.05705 0.05877 0.05925 0.06097 Eigenvalues --- 0.06387 0.06977 0.07512 0.07603 0.08394 Eigenvalues --- 0.09525 0.11349 0.11637 0.11889 0.12104 Eigenvalues --- 0.13609 0.13749 0.13886 0.14239 0.14629 Eigenvalues --- 0.14735 0.15232 0.15601 0.15795 0.15994 Eigenvalues --- 0.16008 0.16019 0.16030 0.16183 0.16260 Eigenvalues --- 0.17051 0.17186 0.17989 0.18431 0.20144 Eigenvalues --- 0.20293 0.20876 0.21446 0.21586 0.21724 Eigenvalues --- 0.21820 0.23484 0.23589 0.23753 0.24190 Eigenvalues --- 0.24502 0.24895 0.24962 0.25027 0.25079 Eigenvalues --- 0.25188 0.25756 0.27431 0.27532 0.28318 Eigenvalues --- 0.33832 0.33990 0.34084 0.34256 0.34276 Eigenvalues --- 0.34307 0.34385 0.34490 0.37429 0.38613 Eigenvalues --- 0.39556 0.40093 0.41674 0.44044 0.44950 Eigenvalues --- 0.45665 0.48801 0.51074 0.51410 0.52391 Eigenvalues --- 0.54427 0.55665 0.56334 0.58597 0.59660 Eigenvalues --- 0.60934 0.61092 0.61774 0.64447 0.67250 Eigenvalues --- 0.73776 0.76789 0.76833 0.77219 0.79357 Eigenvalues --- 0.83379 0.91776 0.92963 0.93580 0.95605 Eigenvalues --- 0.96613 0.98271 0.98466 0.99947 1.00044 Eigenvalues --- 1.00175 1.02968 1.25302 7.89457 33.41313 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06253321 RMS(Int)= 0.00198765 Iteration 2 RMS(Cart)= 0.00350963 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06844 -0.00289 0.00000 -0.00208 -0.00208 3.06635 R2 3.04986 0.00122 0.00000 0.00329 0.00329 3.05315 R3 3.03351 -0.00087 0.00000 0.00048 0.00048 3.03399 R4 2.78124 0.00017 0.00000 0.00037 0.00037 2.78161 R5 3.08696 -0.00287 0.00000 0.00104 0.00104 3.08800 R6 3.02349 -0.00023 0.00000 0.00032 0.00032 3.02380 R7 3.06133 -0.00006 0.00000 -0.00048 -0.00048 3.06085 R8 2.77604 0.00020 0.00000 -0.00010 -0.00010 2.77594 R9 3.09694 0.00038 0.00000 -0.00055 -0.00055 3.09639 R10 3.02787 -0.00087 0.00000 -0.00126 -0.00126 3.02662 R11 3.02361 -0.00076 0.00000 0.00032 0.00032 3.02393 R12 2.78770 0.00024 0.00000 0.00136 0.00136 2.78906 R13 2.73879 -0.00068 0.00000 0.00105 0.00105 2.73984 R14 1.84383 0.00002 0.00000 0.00009 0.00009 1.84392 R15 1.84121 0.00022 0.00000 0.00006 0.00006 1.84127 R16 1.83803 0.00013 0.00000 -0.00020 -0.00020 1.83783 R17 1.83679 0.00030 0.00000 -0.00028 -0.00028 1.83651 R18 2.68593 -0.00027 0.00000 0.00047 0.00047 2.68640 R19 1.83340 0.00001 0.00000 0.00000 0.00000 1.83340 R20 2.70578 0.00295 0.00000 0.00078 0.00078 2.70656 R21 2.70973 0.00241 0.00000 0.00125 0.00124 2.71097 R22 2.30442 -0.00008 0.00000 0.00037 0.00037 2.30478 R23 2.58494 0.00017 0.00000 -0.00159 -0.00159 2.58336 R24 1.90857 0.00059 0.00000 -0.00128 -0.00128 1.90728 R25 1.90821 0.00042 0.00000 -0.00046 -0.00046 1.90775 R26 2.72700 0.00148 0.00000 -0.00055 -0.00055 2.72645 R27 2.59819 0.00146 0.00000 0.00032 0.00032 2.59851 R28 2.63736 0.00059 0.00000 -0.00001 -0.00000 2.63736 R29 2.65096 0.00177 0.00000 -0.00197 -0.00196 2.64900 R30 2.60656 0.00042 0.00000 -0.00140 -0.00139 2.60517 R31 1.91699 0.00029 0.00000 -0.00086 -0.00086 1.91613 R32 2.45191 -0.00096 0.00000 0.00048 0.00048 2.45240 R33 2.67487 -0.00186 0.00000 -0.00113 -0.00113 2.67373 R34 2.61813 -0.00117 0.00000 -0.00046 -0.00047 2.61766 R35 2.46321 -0.00161 0.00000 -0.00012 -0.00012 2.46309 R36 2.87907 0.00126 0.00000 -0.00079 -0.00079 2.87828 R37 2.06945 0.00013 0.00000 -0.00009 -0.00009 2.06936 R38 2.07061 -0.00009 0.00000 -0.00004 -0.00004 2.07057 R39 2.90062 0.00019 0.00000 -0.00059 -0.00059 2.90003 R40 2.07224 -0.00002 0.00000 0.00012 0.00012 2.07236 R41 2.93271 -0.00060 0.00000 -0.00037 -0.00037 2.93234 R42 2.07349 0.00004 0.00000 -0.00007 -0.00007 2.07342 R43 2.88966 -0.00119 0.00000 0.00039 0.00040 2.89005 R44 2.07849 0.00002 0.00000 -0.00013 -0.00013 2.07836 R45 2.06297 0.00003 0.00000 -0.00005 -0.00005 2.06292 R46 2.06937 -0.00011 0.00000 0.00011 0.00011 2.06947 R47 2.59968 0.00134 0.00000 0.00075 0.00075 2.60044 R48 2.77623 -0.00005 0.00000 -0.00039 -0.00039 2.77584 R49 2.04514 0.00019 0.00000 -0.00010 -0.00010 2.04504 A1 1.75953 0.00019 0.00000 -0.00236 -0.00237 1.75716 A2 1.75176 -0.00045 0.00000 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1.91562 -0.00284 0.00000 -0.00113 -0.00113 1.91449 A41 1.89730 -0.00172 0.00000 0.00062 0.00062 1.89793 A42 1.93351 -0.00421 0.00000 -0.00054 -0.00054 1.93297 A43 1.94417 0.00095 0.00000 0.00161 0.00161 1.94578 A44 1.90866 0.00076 0.00000 0.00043 0.00043 1.90909 A45 1.88421 0.00452 0.00000 0.00100 0.00101 1.88522 A46 1.81966 -0.00062 0.00000 -0.00118 -0.00121 1.81846 A47 1.92422 -0.00097 0.00000 -0.00016 -0.00016 1.92407 A48 2.04353 -0.00165 0.00000 0.00333 0.00334 2.04687 A49 1.86950 -0.00203 0.00000 -0.00016 -0.00016 1.86934 A50 1.92119 0.00090 0.00000 -0.00287 -0.00287 1.91833 A51 1.90718 0.00533 0.00000 0.00092 0.00092 1.90810 A52 1.85791 -0.00109 0.00000 -0.00013 -0.00014 1.85777 A53 1.89164 -0.00073 0.00000 0.00075 0.00075 1.89239 A54 1.96471 -0.00269 0.00000 -0.00097 -0.00096 1.96376 A55 1.90523 -0.00159 0.00000 -0.00084 -0.00084 1.90439 A56 1.93527 0.00096 0.00000 0.00038 0.00038 1.93565 A57 1.95348 -0.00010 0.00000 -0.00003 -0.00003 1.95346 A58 1.86259 -0.00203 0.00000 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-0.04265 2.40626 D13 3.12214 -0.00042 0.00000 -0.00380 -0.00380 3.11835 D14 1.24607 -0.00130 0.00000 -0.00406 -0.00406 1.24201 D15 -1.00192 -0.00048 0.00000 -0.00393 -0.00393 -1.00585 D16 1.37338 -0.00135 0.00000 0.01354 0.01353 1.38692 D17 -3.11672 0.00122 0.00000 0.00766 0.00766 -3.10906 D18 -0.84057 -0.00009 0.00000 0.01015 0.01015 -0.83041 D19 3.08382 0.00069 0.00000 0.02943 0.02943 3.11325 D20 1.24150 0.00070 0.00000 0.02697 0.02697 1.26847 D21 -0.99289 0.00053 0.00000 0.02866 0.02866 -0.96423 D22 1.61740 0.00001 0.00000 0.03398 0.03398 1.65139 D23 -2.84690 -0.00019 0.00000 0.03756 0.03756 -2.80934 D24 -0.55242 -0.00001 0.00000 0.03692 0.03692 -0.51551 D25 -2.67974 0.00024 0.00000 0.04816 0.04816 -2.63157 D26 1.78873 0.00035 0.00000 0.04653 0.04653 1.83525 D27 -0.49407 0.00037 0.00000 0.04587 0.04587 -0.44820 D28 2.96598 -0.00567 0.00000 0.02445 0.02446 2.99044 D29 0.86914 -0.00323 0.00000 0.02635 0.02635 0.89548 D30 -1.21773 -0.00144 0.00000 0.02612 0.02612 -1.19162 D31 -1.16666 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0.00000 -0.01318 -0.01318 -0.45332 D50 -0.06086 -0.00078 0.00000 0.00965 0.00967 -0.05119 D51 3.05209 -0.00075 0.00000 0.00873 0.00875 3.06084 D52 -3.12285 -0.00021 0.00000 0.00203 0.00203 -3.12082 D53 -0.00991 -0.00018 0.00000 0.00112 0.00112 -0.00879 D54 -3.05766 -0.00001 0.00000 -0.01132 -0.01130 -3.06896 D55 0.09570 -0.00028 0.00000 -0.00732 -0.00731 0.08840 D56 0.00702 0.00038 0.00000 -0.00360 -0.00360 0.00342 D57 -3.12280 0.00010 0.00000 0.00040 0.00039 -3.12240 D58 -3.13473 -0.00016 0.00000 -0.00311 -0.00310 -3.13783 D59 -0.05251 -0.00013 0.00000 -0.00117 -0.00116 -0.05368 D60 0.58716 -0.00014 0.00000 -0.02061 -0.02062 0.56654 D61 -2.61381 -0.00010 0.00000 -0.01867 -0.01869 -2.63249 D62 -3.11791 -0.00006 0.00000 0.00051 0.00050 -3.11741 D63 0.05672 -0.00012 0.00000 0.00153 0.00152 0.05825 D64 -0.54456 -0.00006 0.00000 0.01829 0.01830 -0.52626 D65 2.63008 -0.00011 0.00000 0.01932 0.01931 2.64939 D66 3.11940 0.00030 0.00000 -0.00067 -0.00068 3.11873 D67 0.04006 0.00019 0.00000 -0.00278 -0.00278 0.03727 D68 3.11090 -0.00010 0.00000 0.00652 0.00652 3.11743 D69 -0.02534 -0.00007 0.00000 0.00572 0.00572 -0.01962 D70 -0.00547 0.00025 0.00000 -0.00360 -0.00360 -0.00908 D71 -3.11072 0.00009 0.00000 -0.00487 -0.00487 -3.11559 D72 -0.00106 -0.00039 0.00000 0.00444 0.00444 0.00339 D73 3.12797 -0.00010 0.00000 0.00018 0.00018 3.12816 D74 0.89112 0.00219 0.00000 0.01338 0.01338 0.90451 D75 2.95146 0.00267 0.00000 0.01323 0.01322 2.96468 D76 -1.17486 0.00089 0.00000 0.01243 0.01243 -1.16243 D77 2.97644 0.00071 0.00000 0.01108 0.01109 2.98752 D78 -1.24642 0.00120 0.00000 0.01093 0.01092 -1.23549 D79 0.91046 -0.00059 0.00000 0.01013 0.01013 0.92059 D80 -1.17801 -0.00060 0.00000 0.01237 0.01237 -1.16564 D81 0.88232 -0.00011 0.00000 0.01222 0.01221 0.89453 D82 3.03919 -0.00190 0.00000 0.01142 0.01142 3.05061 D83 0.69309 0.00059 0.00000 0.00826 0.00826 0.70135 D84 2.78593 -0.00141 0.00000 0.00804 0.00804 2.79396 D85 -1.35779 -0.00139 0.00000 0.00920 0.00920 -1.34859 D86 2.77284 0.00490 0.00000 0.01058 0.01058 2.78342 D87 -1.41751 0.00290 0.00000 0.01036 0.01036 -1.40715 D88 0.72196 0.00291 0.00000 0.01152 0.01152 0.73348 D89 -1.37052 0.00163 0.00000 0.01049 0.01049 -1.36003 D90 0.72232 -0.00037 0.00000 0.01027 0.01027 0.73259 D91 2.86179 -0.00035 0.00000 0.01143 0.01143 2.87322 D92 -1.60721 0.00103 0.00000 -0.00657 -0.00656 -1.61377 D93 0.37824 -0.00043 0.00000 -0.00652 -0.00652 0.37172 D94 2.48681 0.00124 0.00000 -0.00591 -0.00591 2.48090 D95 2.58685 -0.00325 0.00000 -0.00705 -0.00705 2.57979 D96 -1.71089 -0.00471 0.00000 -0.00701 -0.00701 -1.71790 D97 0.39768 -0.00304 0.00000 -0.00640 -0.00640 0.39128 D98 0.44677 0.00004 0.00000 -0.00554 -0.00554 0.44122 D99 2.43222 -0.00143 0.00000 -0.00550 -0.00550 2.42671 D100 -1.74240 0.00025 0.00000 -0.00489 -0.00489 -1.74729 D101 1.41606 -0.00089 0.00000 -0.00077 -0.00077 1.41529 D102 -0.69400 0.00020 0.00000 -0.00064 -0.00064 -0.69464 D103 -2.83253 0.00017 0.00000 -0.00220 -0.00220 -2.83474 D104 -0.63575 -0.00075 0.00000 -0.00099 -0.00098 -0.63673 D105 -2.74582 0.00034 0.00000 -0.00086 -0.00085 -2.74667 D106 1.39884 0.00031 0.00000 -0.00242 -0.00242 1.39642 D107 -2.73483 -0.00126 0.00000 -0.00129 -0.00129 -2.73612 D108 1.43829 -0.00017 0.00000 -0.00116 -0.00116 1.43713 D109 -0.70024 -0.00020 0.00000 -0.00272 -0.00273 -0.70296 D110 0.00988 -0.00003 0.00000 0.00147 0.00147 0.01136 D111 3.11976 0.00003 0.00000 0.00255 0.00255 3.12232 D112 3.12447 0.00007 0.00000 0.00069 0.00070 3.12516 D113 -0.04884 0.00013 0.00000 0.00177 0.00177 -0.04706 D114 -0.00472 0.00015 0.00000 -0.00459 -0.00460 -0.00931 D115 -3.10700 -0.00000 0.00000 -0.00596 -0.00596 -3.11297 D116 3.13132 0.00012 0.00000 -0.00376 -0.00376 3.12756 D117 0.02903 -0.00004 0.00000 -0.00513 -0.00513 0.02390 Item Value Threshold Converged? Maximum Force 0.008383 0.002500 NO RMS Force 0.001554 0.001667 YES Maximum Displacement 0.474843 0.010000 NO RMS Displacement 0.063218 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.948326 0.000000 3 P 2.910370 5.279091 0.000000 4 O 1.622644 1.634098 3.664328 0.000000 5 O 1.615655 4.096567 1.638537 2.492958 0.000000 6 O 3.590426 1.600128 5.560955 2.458263 4.757911 7 O 1.605519 3.526882 3.052312 2.478691 2.573413 8 O 3.122056 1.619733 5.928687 2.586445 4.600896 9 O 4.083528 6.303622 1.601616 4.685136 2.497838 10 O 3.385305 4.909534 1.600193 3.452156 2.504879 11 O 8.197066 6.289162 9.562811 7.207950 9.253540 12 O 5.359435 4.258320 6.779640 4.750675 6.480519 13 O 1.471962 3.447431 4.024261 2.624794 2.584717 14 O 4.061218 1.468963 6.125064 2.599426 4.902697 15 O 3.431118 6.062881 1.475908 4.538467 2.611463 16 O 7.355564 8.331604 8.616713 8.198912 8.459631 17 N 3.866090 4.362109 6.341264 4.499500 5.386027 18 N 6.458343 6.018368 7.834653 6.359345 7.659383 19 N 4.645407 4.503398 6.657578 4.817551 6.083413 20 N 5.406923 6.236346 7.205508 6.197938 6.708210 21 N 7.610041 7.820868 8.729553 7.921655 8.727218 22 C 4.957360 2.645534 6.985462 3.859435 6.198105 23 C 6.561342 5.552474 7.963987 6.102886 7.732962 24 C 5.756064 3.909393 7.346415 4.776977 6.872838 25 C 7.172578 5.188395 8.866098 6.231935 8.372474 26 C 7.282059 5.740496 9.036072 6.651892 8.585369 27 C 4.509382 4.979732 6.611792 5.087549 5.949022 28 C 5.696752 5.619699 7.302195 5.862661 6.992753 29 C 6.414376 7.170415 7.877073 7.126361 7.618222 30 C 6.510501 6.841492 7.903003 6.929529 7.723710 31 C 7.546251 7.371860 8.663615 7.596880 8.660071 32 H 2.182758 4.445364 3.113777 3.378384 2.884282 33 H 3.308656 2.189428 6.159153 2.943901 4.681093 34 H 4.086028 5.560583 2.151964 4.198903 3.333405 35 H 4.516937 6.976983 2.154886 5.351710 2.961529 36 H 8.338919 6.259713 9.624318 7.203162 9.306142 37 H 3.207619 3.381664 5.897520 3.619807 4.800991 38 H 4.018441 5.004665 6.375915 4.934197 5.409860 39 H 4.013963 3.579123 6.076761 3.944276 5.448264 40 H 5.542080 2.842623 7.543626 4.233839 6.683904 41 H 5.119582 2.953934 7.435864 4.251744 6.532089 42 H 7.280764 6.332147 8.363692 6.783687 8.312575 43 H 5.968806 4.139763 7.210864 4.846802 6.873688 44 H 7.509076 5.210555 9.423773 6.472460 8.767437 45 H 8.348139 6.820047 10.039384 7.740649 9.643772 46 H 6.983164 5.449387 9.013340 6.449794 8.404938 47 H 8.382850 8.071146 9.332809 8.322990 9.426861 6 7 8 9 10 6 O 0.000000 7 O 3.434275 0.000000 8 O 2.476483 3.655459 0.000000 9 O 6.801887 4.579067 7.044667 0.000000 10 O 4.911706 3.285925 5.912842 2.504344 0.000000 11 O 4.826905 7.425071 6.786675 10.882748 8.508678 12 O 2.696285 4.366944 4.598898 8.240292 6.005011 13 O 4.367292 2.639391 2.965116 4.984534 4.779243 14 O 2.649698 4.877504 2.628675 6.880964 5.643546 15 O 6.146896 3.046551 6.438771 2.627051 2.639570 16 O 7.635181 6.132524 7.481558 10.124804 8.980943 17 N 4.361448 3.492320 3.126367 7.720897 6.743028 18 N 4.653051 5.162162 5.837997 9.412977 7.363742 19 N 3.658122 3.632040 3.843550 8.205888 6.576449 20 N 5.769837 4.425266 5.251112 8.704434 7.596696 21 N 6.625324 6.170952 7.401720 10.324364 8.534020 22 C 1.449861 4.692762 3.117093 8.242343 6.269345 23 C 4.033897 5.434597 5.648138 9.475402 7.249848 24 C 2.386011 5.111350 4.459810 8.679764 6.445309 25 C 3.784897 6.490734 5.491396 10.223054 7.978793 26 C 4.333021 6.387782 5.694310 10.508631 8.329357 27 C 4.530688 3.639121 4.005874 8.115064 6.864822 28 C 4.515308 4.436329 5.151709 8.894434 7.100879 29 C 6.437422 5.193201 6.354562 9.424416 8.132216 30 C 5.825901 5.165708 6.258233 9.497986 7.864382 31 C 6.013809 6.131081 7.154686 10.250588 8.238116 32 H 4.348401 0.975762 4.373788 4.640497 3.669026 33 H 3.368870 4.163575 0.974359 7.127520 6.315968 34 H 5.313063 3.631362 6.541317 3.055049 0.971841 35 H 7.527760 5.017170 7.557262 0.972538 3.357775 36 H 4.882309 7.695631 6.940903 10.852219 8.474913 37 H 3.554160 3.098148 2.132985 7.228139 6.196495 38 H 5.194220 3.790327 3.739322 7.673928 7.006224 39 H 2.652583 3.101277 3.159656 7.593153 5.856833 40 H 2.090750 5.512308 3.513091 8.667380 6.749006 41 H 2.079321 4.854691 2.816829 8.745055 6.917042 42 H 4.755087 6.082793 6.602663 9.845849 7.513220 43 H 2.673548 5.375231 5.028352 8.446279 6.113782 44 H 4.031962 7.025183 5.424522 10.727127 8.579357 45 H 5.413764 7.398536 6.740507 11.525050 9.308648 46 H 4.230623 6.191313 5.116262 10.493921 8.472057 47 H 6.619048 6.954778 7.989554 10.894636 8.770744 11 12 13 14 15 11 O 0.000000 12 O 3.159312 0.000000 13 O 9.000438 6.193783 0.000000 14 O 6.746907 5.294630 4.456973 0.000000 15 O 9.867806 6.905680 4.342982 7.121607 0.000000 16 O 8.863420 6.427757 7.300081 9.764009 7.679742 17 N 7.633204 4.913359 3.377852 5.675607 6.114449 18 N 4.318463 2.326176 7.043843 7.239252 7.525014 19 N 5.658217 2.938373 4.867125 5.867914 6.407536 20 N 7.932485 5.225922 5.205517 7.644785 6.548079 21 N 6.369456 4.512470 8.028465 9.158582 8.050671 22 C 3.737095 2.413338 5.555878 3.285144 7.499740 23 C 2.907244 1.432251 7.275230 6.582737 7.906929 24 C 2.464968 1.434584 6.554506 4.603085 7.724015 25 C 1.421581 2.392918 7.832838 5.744163 9.167527 26 C 2.368380 2.341803 7.821955 6.569288 9.098398 27 C 7.048853 4.292164 4.378138 6.373841 6.202924 28 C 5.375510 2.889090 6.076367 6.958889 6.898557 29 C 7.802412 5.285619 6.425028 8.593631 7.095095 30 C 6.493015 4.172494 6.784214 8.224290 7.257483 31 C 5.143290 3.601244 8.120689 8.617362 8.166132 32 H 8.095620 4.964374 2.895847 5.803117 2.655578 33 H 7.703400 5.572559 2.782069 2.825328 6.717455 34 H 8.438267 5.973562 5.490819 6.365849 2.720769 35 H 11.673964 8.926064 5.206017 7.601166 2.717693 36 H 0.970194 3.654122 9.197158 6.526271 10.061829 37 H 7.267495 4.590523 2.784258 4.674047 5.901787 38 H 8.631070 5.848847 3.262306 6.278646 6.039445 39 H 5.213447 2.343413 4.419229 4.942729 6.027986 40 H 3.924107 3.363531 6.108488 2.952413 8.216806 41 H 4.130848 2.745949 5.454039 3.701295 7.826246 42 H 2.714577 2.083452 8.122073 7.294735 8.291395 43 H 2.542833 2.063235 6.939944 4.647380 7.709282 44 H 2.086228 3.280522 8.035706 5.559400 9.815335 45 H 2.503373 3.305401 8.871568 7.602541 10.043599 46 H 3.315643 2.730910 7.328197 6.322723 9.053003 47 H 4.963406 4.019846 9.052376 9.242460 8.866458 16 17 18 19 20 16 O 0.000000 17 N 4.603860 0.000000 18 N 4.598408 4.803371 0.000000 19 N 4.094030 2.331963 2.483342 0.000000 20 N 2.297849 2.306095 4.086002 2.398726 0.000000 21 N 3.064874 5.455224 2.252614 3.581881 3.764973 22 C 7.845580 4.846162 4.361251 3.777840 6.093501 23 C 6.006989 5.411381 1.442776 3.148388 5.219963 24 C 7.675243 5.564001 3.549418 3.893630 6.285496 25 C 8.021489 6.350762 3.698764 4.524454 6.847649 26 C 6.752889 5.760292 2.542853 3.711156 5.827078 27 C 3.480774 1.367053 3.667064 1.401791 1.297753 28 C 3.593953 3.562706 1.375073 1.378596 2.725909 29 C 1.219639 3.629086 3.605720 2.875185 1.414879 30 C 2.384493 4.092959 2.214344 2.432039 2.419116 31 C 4.272234 5.742988 1.395630 3.549607 4.493190 32 H 5.624683 3.532795 5.369775 3.836005 4.092866 33 H 8.007264 3.461117 6.744174 4.622975 5.724820 34 H 8.854030 7.108163 7.191503 6.693795 7.686841 35 H 10.227828 7.972751 9.938059 8.632474 8.877714 36 H 9.680637 8.142902 5.140003 6.294690 8.632143 37 H 5.491033 1.009291 4.963740 2.529892 3.209240 38 H 4.644308 1.009538 5.634975 3.219765 2.457774 39 H 5.024826 2.571506 2.765217 1.013972 3.252435 40 H 8.913312 5.712620 5.372126 4.836060 7.116645 41 H 7.306587 4.209551 4.174482 3.270190 5.493886 42 H 6.589222 6.420258 2.053041 4.135363 6.070734 43 H 8.479625 6.389937 4.289313 4.781534 7.136049 44 H 8.632555 6.579042 4.559032 5.018778 7.311852 45 H 7.103725 6.637037 3.023476 4.553740 6.465253 46 H 6.317501 5.015253 2.709105 3.182740 5.208093 47 H 5.193919 6.784924 2.158391 4.539711 5.571983 21 22 23 24 25 21 N 0.000000 22 C 6.503808 0.000000 23 C 3.631475 3.466623 0.000000 24 C 5.796515 1.523122 2.343698 0.000000 25 C 5.869456 2.556914 2.362324 1.551726 0.000000 26 C 4.538344 3.295498 1.534628 2.395859 1.529349 27 C 4.094343 4.864321 4.522251 5.208941 5.875678 28 C 2.259582 4.465860 2.543885 4.099785 4.485365 29 C 2.592941 6.627685 4.957090 6.498590 6.895902 30 C 1.385208 5.839302 3.627680 5.436627 5.717624 31 C 1.303411 5.740556 2.530679 4.820616 4.787529 32 H 6.018423 5.533278 5.869785 5.866845 7.176056 33 H 8.201585 4.010794 6.606906 5.403623 6.398373 34 H 8.249552 6.584942 7.117718 6.540591 8.029012 35 H 10.683905 8.974233 10.113833 9.440104 10.970881 36 H 7.245338 3.824450 3.701122 2.691621 1.962967 37 H 5.978573 4.147285 5.314785 5.049116 5.962902 38 H 6.012770 5.791363 6.344574 6.537409 7.357600 39 H 4.294243 2.914959 2.995009 3.159525 4.054131 40 H 7.547115 1.095058 4.352490 2.168167 2.900672 41 H 6.183717 1.095698 3.501009 2.177831 2.758318 42 H 3.895604 4.218258 1.096645 2.853572 2.738134 43 H 6.500055 2.148998 3.037198 1.097207 2.196974 44 H 6.678697 2.617097 3.338715 2.212088 1.099821 45 H 4.675969 4.328600 2.208224 3.358985 2.186460 46 H 4.532072 3.203171 2.167403 2.805317 2.179227 47 H 2.130229 6.243797 2.809397 5.121913 4.908601 26 27 28 29 30 26 C 0.000000 27 C 5.042201 0.000000 28 C 3.379171 2.334695 0.000000 29 C 5.691635 2.381964 2.458911 0.000000 30 C 4.464304 2.727056 1.376091 1.468911 0.000000 31 C 3.518147 4.459770 2.193594 3.581312 2.136127 32 H 6.905428 3.574606 4.519656 4.821665 4.996774 33 H 6.608057 4.557310 5.972318 6.937754 6.997422 34 H 8.314741 7.049262 7.033502 8.059391 7.714132 35 H 11.167821 8.396662 9.326188 9.616790 9.823504 36 H 3.225741 7.672724 6.138445 8.589793 7.313369 37 H 5.611338 2.075079 3.887036 4.444234 4.676657 38 H 6.745914 2.008124 4.330726 3.868083 4.629581 39 H 3.576227 2.099094 2.056677 3.812963 3.282556 40 H 3.963196 5.865580 5.539741 7.694655 6.912485 41 H 3.093351 4.267081 4.080988 6.095076 5.412233 42 H 2.168883 5.475735 3.354587 5.638519 4.224609 43 H 3.274863 6.069121 4.936014 7.323005 6.233971 44 H 2.202215 6.277197 5.175222 7.491827 6.419499 45 H 1.091652 5.827018 4.002953 6.149292 4.863438 46 H 1.095119 4.390146 3.106037 5.232272 4.194449 47 H 3.724399 5.523585 3.222385 4.610739 3.193674 31 32 33 34 35 31 C 0.000000 32 H 6.168389 0.000000 33 H 8.034715 4.803063 0.000000 34 H 7.940580 3.892637 7.030237 0.000000 35 H 10.718879 4.912403 7.570348 3.812464 0.000000 36 H 6.021501 8.436913 7.825560 8.438634 11.688092 37 H 6.069696 3.394366 2.519458 6.651888 7.561864 38 H 6.458116 3.627690 3.858165 7.397309 7.804969 39 H 4.023824 3.545602 4.033671 6.035044 8.101654 40 H 6.731272 6.405801 4.264160 7.129955 9.441586 41 H 5.547436 5.601471 3.682264 7.255993 9.401214 42 H 2.635258 6.495051 7.572160 7.259420 10.513335 43 H 5.461793 6.177172 5.939970 6.164581 9.270783 44 H 5.673962 7.756170 6.249712 8.730286 11.477897 45 H 3.616514 7.864352 7.635933 9.235339 12.180588 46 H 3.763822 6.680019 5.972209 8.550436 11.101408 47 H 1.082189 7.031733 8.900934 8.396612 11.403081 36 37 38 39 40 36 H 0.000000 37 H 7.675269 0.000000 38 H 9.137589 1.715624 0.000000 39 H 5.730902 2.360016 3.510382 0.000000 40 H 3.770615 4.935747 6.625861 3.981296 0.000000 41 H 4.392672 3.593889 5.179083 2.581898 1.787766 42 H 3.499761 6.326404 7.326153 3.974778 4.995943 43 H 2.437390 5.809205 7.326131 3.979084 2.448001 44 H 2.335430 6.128901 7.583694 4.539854 2.630551 45 H 3.440848 6.576075 7.600244 4.561992 4.893155 46 H 4.080140 4.913212 5.994897 3.168276 3.914555 47 H 5.845430 7.056667 7.522907 4.904655 7.160326 41 42 43 44 45 41 H 0.000000 42 H 4.430108 0.000000 43 H 3.071620 3.215980 0.000000 44 H 2.649534 3.809189 2.828647 0.000000 45 H 4.105465 2.452049 4.103932 2.713950 0.000000 46 H 2.645508 3.061454 3.845985 2.452865 1.783742 47 H 6.155628 2.492778 5.634298 5.846477 3.579140 46 47 46 H 0.000000 47 H 4.210840 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.745945 0.218514 0.738963 2 15 0 -1.287740 -2.286439 1.278850 3 15 0 -4.359969 0.916044 -1.580225 4 8 0 -2.393672 -1.350626 0.522911 5 8 0 -4.141901 0.325714 -0.067360 6 8 0 -0.081519 -2.135498 0.238340 7 8 0 -1.635902 0.894848 -0.203411 8 8 0 -0.734520 -1.386582 2.506751 9 8 0 -5.934329 0.689927 -1.768461 10 8 0 -3.722045 -0.252374 -2.468183 11 8 0 4.065368 -3.604238 -1.747899 12 8 0 2.051709 -1.244556 -1.149288 13 8 0 -2.836497 0.671699 2.136495 14 8 0 -1.782115 -3.627572 1.617685 15 8 0 -3.849689 2.288569 -1.764872 16 8 0 2.967094 4.851134 0.672990 17 7 0 0.404365 1.524478 2.560134 18 7 0 3.450096 0.611163 -1.040109 19 7 0 1.845763 0.916818 0.830633 20 7 0 1.692856 3.181772 1.605546 21 7 0 4.168187 2.740498 -1.196781 22 6 0 1.188010 -2.787943 0.492717 23 6 0 3.409298 -0.809635 -1.287636 24 6 0 2.023940 -2.627929 -0.770422 25 6 0 3.500934 -3.056445 -0.563741 26 6 0 4.193684 -1.713674 -0.327149 27 6 0 1.324816 1.937717 1.637725 28 6 0 2.776151 1.344793 -0.092265 29 6 0 2.659821 3.671059 0.695898 30 6 0 3.225317 2.642077 -0.186775 31 6 0 4.281035 1.534040 -1.676994 32 1 0 -1.710538 1.866686 -0.248909 33 1 0 -1.338708 -1.379916 3.271138 34 1 0 -3.357937 0.096116 -3.299120 35 1 0 -6.436795 1.488920 -1.534011 36 1 0 3.624257 -4.445523 -1.945223 37 1 0 -0.071085 0.640026 2.458343 38 1 0 -0.123612 2.270959 2.988121 39 1 0 1.263835 0.124673 0.581624 40 1 0 1.020530 -3.846924 0.715570 41 1 0 1.665186 -2.306257 1.353436 42 1 0 3.755475 -0.967943 -2.316096 43 1 0 1.560147 -3.200846 -1.583149 44 1 0 3.613515 -3.748378 0.283702 45 1 0 5.261300 -1.759703 -0.550268 46 1 0 4.053547 -1.372168 0.703880 47 1 0 4.922918 1.227479 -2.492555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1536483 0.0882058 0.0716287 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4219.2417364639 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65618410 A.U. after 12 cycles Convg = 0.4387D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005764161 RMS 0.001083729 Step number 24 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 2.65D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00230 0.00375 0.00623 0.00709 0.01129 Eigenvalues --- 0.01433 0.01777 0.02053 0.02305 0.02329 Eigenvalues --- 0.02584 0.02665 0.02798 0.02961 0.03036 Eigenvalues --- 0.03178 0.03371 0.03558 0.03773 0.03938 Eigenvalues --- 0.04280 0.04490 0.04872 0.05152 0.05253 Eigenvalues --- 0.05323 0.05446 0.05493 0.05509 0.05530 Eigenvalues --- 0.05640 0.05759 0.05879 0.06078 0.06367 Eigenvalues --- 0.06544 0.06963 0.07482 0.07600 0.08428 Eigenvalues --- 0.09434 0.11344 0.11657 0.11883 0.12096 Eigenvalues --- 0.13677 0.13782 0.13871 0.14249 0.14646 Eigenvalues --- 0.14767 0.15253 0.15602 0.15797 0.16004 Eigenvalues --- 0.16010 0.16019 0.16036 0.16208 0.16279 Eigenvalues --- 0.17067 0.17243 0.17988 0.18490 0.20121 Eigenvalues --- 0.20321 0.20838 0.21426 0.21616 0.21706 Eigenvalues --- 0.21811 0.23539 0.23601 0.23928 0.24178 Eigenvalues --- 0.24874 0.24959 0.24980 0.25029 0.25107 Eigenvalues --- 0.25632 0.26191 0.27504 0.27656 0.28334 Eigenvalues --- 0.33902 0.34060 0.34255 0.34276 0.34302 Eigenvalues --- 0.34383 0.34482 0.34962 0.37405 0.38615 Eigenvalues --- 0.39590 0.40196 0.41707 0.44053 0.44981 Eigenvalues --- 0.47030 0.48575 0.51070 0.51385 0.52405 Eigenvalues --- 0.54516 0.55951 0.56501 0.59101 0.59636 Eigenvalues --- 0.60934 0.61286 0.61917 0.64431 0.67247 Eigenvalues --- 0.74424 0.76785 0.76873 0.77193 0.78695 Eigenvalues --- 0.83402 0.91755 0.92708 0.93474 0.95647 Eigenvalues --- 0.96931 0.98159 0.98427 0.99947 1.00046 Eigenvalues --- 1.00136 1.03341 1.10076 5.76167 32.77500 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.56537 0.28232 -0.81510 -0.34713 0.38558 DIIS coeff's: -0.01638 0.08166 -0.00768 -0.22687 0.11720 DIIS coeff's: -0.05554 0.07859 0.02001 -0.04706 0.02800 DIIS coeff's: 0.02132 -0.00840 0.00303 -0.01400 -0.08358 DIIS coeff's: 0.05102 0.00547 -0.03459 0.01674 Cosine: 0.119 > 0.000 Length: 4.893 GDIIS step was calculated using 24 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03981134 RMS(Int)= 0.00072507 Iteration 2 RMS(Cart)= 0.00172720 RMS(Int)= 0.00030639 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00030639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030639 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06635 -0.00270 -0.00567 -0.00203 -0.00770 3.05865 R2 3.05315 0.00157 0.00369 0.00231 0.00600 3.05914 R3 3.03399 -0.00106 -0.00041 -0.00089 -0.00131 3.03269 R4 2.78161 0.00018 -0.00005 0.00010 0.00004 2.78165 R5 3.08800 -0.00240 -0.00206 -0.00103 -0.00309 3.08490 R6 3.02380 -0.00081 -0.00108 -0.00128 -0.00236 3.02144 R7 3.06085 -0.00012 0.00222 -0.00017 0.00206 3.06291 R8 2.77594 0.00042 -0.00026 0.00026 0.00000 2.77594 R9 3.09639 0.00048 0.00207 0.00007 0.00214 3.09853 R10 3.02662 -0.00093 -0.00040 -0.00092 -0.00132 3.02530 R11 3.02393 -0.00088 0.00002 -0.00065 -0.00063 3.02329 R12 2.78906 0.00052 0.00029 0.00090 0.00119 2.79026 R13 2.73984 -0.00108 0.00458 -0.00064 0.00394 2.74378 R14 1.84392 0.00055 -0.00085 0.00100 0.00016 1.84408 R15 1.84127 0.00014 -0.00030 0.00038 0.00008 1.84135 R16 1.83783 0.00027 -0.00032 0.00021 -0.00011 1.83772 R17 1.83651 0.00049 -0.00026 0.00041 0.00014 1.83666 R18 2.68640 -0.00033 0.00025 -0.00023 0.00002 2.68642 R19 1.83340 -0.00001 0.00014 -0.00012 0.00002 1.83342 R20 2.70656 0.00173 0.00046 -0.00075 -0.00023 2.70633 R21 2.71097 0.00142 -0.00011 0.00007 -0.00040 2.71057 R22 2.30478 -0.00019 0.00002 0.00024 0.00026 2.30504 R23 2.58336 0.00129 0.00062 0.00084 0.00145 2.58481 R24 1.90728 0.00122 -0.00014 0.00060 0.00046 1.90775 R25 1.90775 0.00050 -0.00003 0.00014 0.00011 1.90786 R26 2.72645 0.00093 0.00006 0.00021 0.00027 2.72672 R27 2.59851 0.00063 -0.00032 -0.00053 -0.00080 2.59771 R28 2.63736 0.00059 0.00026 0.00027 0.00058 2.63794 R29 2.64900 0.00145 -0.00318 -0.00022 -0.00333 2.64567 R30 2.60517 0.00063 -0.00091 -0.00020 -0.00106 2.60411 R31 1.91613 0.00049 -0.00059 -0.00004 -0.00064 1.91549 R32 2.45240 -0.00073 0.00036 0.00007 0.00045 2.45285 R33 2.67373 -0.00109 -0.00111 -0.00050 -0.00166 2.67208 R34 2.61766 -0.00055 -0.00023 0.00013 -0.00017 2.61750 R35 2.46309 -0.00103 0.00027 0.00002 0.00027 2.46336 R36 2.87828 0.00080 0.00002 -0.00067 -0.00065 2.87763 R37 2.06936 0.00018 0.00014 -0.00005 0.00009 2.06945 R38 2.07057 -0.00009 -0.00094 0.00012 -0.00083 2.06974 R39 2.90003 0.00009 0.00063 -0.00061 0.00043 2.90046 R40 2.07236 0.00001 -0.00025 0.00015 -0.00010 2.07226 R41 2.93234 -0.00003 -0.00085 -0.00026 -0.00140 2.93094 R42 2.07342 0.00004 -0.00067 0.00047 -0.00020 2.07322 R43 2.89005 -0.00095 -0.00008 -0.00026 -0.00016 2.88989 R44 2.07836 0.00004 -0.00021 0.00016 -0.00005 2.07831 R45 2.06292 0.00003 0.00007 -0.00005 0.00002 2.06295 R46 2.06947 -0.00011 -0.00011 0.00001 -0.00010 2.06938 R47 2.60044 0.00060 -0.00015 0.00000 -0.00019 2.60024 R48 2.77584 0.00033 0.00083 0.00039 0.00115 2.77699 R49 2.04504 0.00024 0.00007 0.00005 0.00013 2.04517 A1 1.75716 0.00024 0.00067 -0.00012 0.00043 1.75760 A2 1.75088 -0.00005 0.00296 -0.00003 0.00282 1.75370 A3 2.02361 -0.00082 0.00000 0.00018 0.00022 2.02383 A4 1.85094 0.00008 -0.00142 0.00054 -0.00101 1.84993 A5 1.98259 -0.00033 0.00086 -0.00038 0.00049 1.98308 A6 2.06022 0.00086 -0.00235 -0.00013 -0.00245 2.05777 A7 1.72677 0.00228 0.00472 -0.00354 0.00101 1.72778 A8 1.83764 0.00006 0.00020 0.00035 0.00037 1.83801 A9 1.98426 -0.00100 -0.00135 -0.00019 -0.00153 1.98273 A10 1.75492 0.00010 -0.00036 0.00006 -0.00046 1.75446 A11 2.08267 -0.00113 -0.00103 0.00194 0.00093 2.08360 A12 2.03454 0.00014 -0.00090 0.00076 -0.00009 2.03445 A13 1.76040 0.00003 -0.00174 0.00148 -0.00037 1.76004 A14 1.76830 0.00006 0.00229 0.00078 0.00297 1.77128 A15 1.98727 -0.00006 0.00010 -0.00161 -0.00148 1.98580 A16 1.79627 -0.00009 -0.00135 0.00126 -0.00021 1.79606 A17 2.04479 0.00014 0.00059 0.00038 0.00098 2.04577 A18 2.06210 -0.00007 0.00020 -0.00167 -0.00145 2.06065 A19 2.26416 -0.00120 0.00852 -0.00042 0.00810 2.27226 A20 2.21390 0.00114 -0.01027 -0.00244 -0.01271 2.20119 A21 2.09848 -0.00358 0.00087 0.00239 0.00326 2.10173 A22 1.97583 -0.00015 -0.00502 -0.00220 -0.00722 1.96860 A23 1.96788 -0.00009 -0.00534 0.00284 -0.00249 1.96539 A24 1.94286 0.00013 0.00040 -0.00008 0.00032 1.94318 A25 1.94119 0.00015 -0.00110 0.00017 -0.00093 1.94026 A26 1.89973 -0.00005 -0.00055 0.00015 -0.00041 1.89932 A27 1.91419 -0.00041 0.00528 -0.00108 0.00181 1.91600 A28 2.11066 -0.00017 -0.00116 0.00059 -0.00194 2.10873 A29 1.99837 0.00018 0.00552 -0.00083 0.00330 2.00168 A30 2.03126 0.00003 0.00182 0.00142 0.00162 2.03288 A31 2.25209 0.00499 -0.00003 0.00057 0.00011 2.25219 A32 2.20153 -0.00442 0.00031 -0.00090 -0.00095 2.20058 A33 1.82717 -0.00058 -0.00018 -0.00013 -0.00051 1.82666 A34 1.99342 -0.00070 0.00279 -0.00002 0.00237 1.99579 A35 2.09101 0.00034 0.00593 0.00193 0.00720 2.09821 A36 2.05493 0.00031 0.00598 0.00199 0.00734 2.06228 A37 2.14274 -0.00006 -0.00116 0.00071 -0.00049 2.14225 A38 1.83568 -0.00017 0.00018 0.00020 0.00034 1.83602 A39 1.86271 0.00576 -0.00865 0.00069 -0.00796 1.85475 A40 1.91449 -0.00220 -0.00088 0.00095 0.00000 1.91449 A41 1.89793 -0.00139 0.00012 -0.00091 -0.00073 1.89720 A42 1.93297 -0.00295 0.00027 0.00039 0.00059 1.93356 A43 1.94578 0.00016 0.00623 -0.00086 0.00535 1.95113 A44 1.90909 0.00067 0.00270 -0.00023 0.00241 1.91150 A45 1.88522 0.00319 0.00183 -0.00178 0.00036 1.88558 A46 1.81846 -0.00034 0.00101 0.00088 0.00124 1.81970 A47 1.92407 -0.00070 -0.00237 0.00202 -0.00022 1.92384 A48 2.04687 -0.00195 -0.00379 -0.00128 -0.00473 2.04213 A49 1.86934 -0.00101 -0.00090 0.00091 -0.00012 1.86922 A50 1.91833 0.00090 0.00412 -0.00057 0.00356 1.92189 A51 1.90810 0.00334 -0.00119 -0.00098 -0.00176 1.90634 A52 1.85777 -0.00053 0.00047 0.00111 0.00032 1.85809 A53 1.89239 -0.00048 -0.00090 0.00014 -0.00036 1.89203 A54 1.96376 -0.00186 0.00561 -0.00032 0.00588 1.96963 A55 1.90439 -0.00090 -0.00361 -0.00033 -0.00425 1.90014 A56 1.93565 0.00054 -0.00049 0.00040 0.00008 1.93572 A57 1.95346 -0.00005 -0.00034 -0.00083 -0.00100 1.95246 A58 1.86225 -0.00121 -0.00062 0.00070 0.00030 1.86255 A59 1.93774 0.00019 0.00021 0.00005 0.00006 1.93780 A60 1.78165 0.00086 0.00055 0.00054 -0.00000 1.78165 A61 1.95390 -0.00040 0.00053 -0.00006 0.00084 1.95474 A62 1.96797 0.00063 -0.00034 -0.00035 -0.00026 1.96770 A63 1.76081 0.00007 0.00183 0.00071 0.00180 1.76262 A64 1.97881 -0.00016 -0.00031 -0.00051 -0.00055 1.97826 A65 1.91786 0.00019 0.00069 -0.00063 0.00021 1.91807 A66 1.95450 -0.00109 -0.00244 0.00077 -0.00142 1.95308 A67 1.94065 0.00107 0.00069 -0.00006 0.00081 1.94147 A68 1.90786 -0.00003 -0.00030 -0.00023 -0.00066 1.90720 A69 2.00266 -0.00005 -0.00173 0.00043 -0.00135 2.00131 A70 2.09146 -0.00081 0.00171 -0.00017 0.00149 2.09295 A71 2.18766 0.00086 0.00003 -0.00026 -0.00015 2.18751 A72 2.24797 0.00114 0.00120 -0.00062 0.00052 2.24850 A73 1.87093 -0.00040 0.00051 0.00051 0.00105 1.87198 A74 2.16389 -0.00073 -0.00172 0.00025 -0.00148 2.16241 A75 2.11631 0.00021 0.00018 0.00068 0.00091 2.11722 A76 2.17670 -0.00009 -0.00116 -0.00010 -0.00121 2.17550 A77 1.99017 -0.00012 0.00105 -0.00060 0.00030 1.99047 A78 1.91690 0.00043 -0.00025 -0.00040 -0.00066 1.91624 A79 2.27892 -0.00118 0.00043 0.00044 0.00092 2.27984 A80 2.08686 0.00075 -0.00008 0.00010 -0.00007 2.08679 A81 1.97403 0.00072 -0.00009 -0.00012 -0.00019 1.97384 A82 2.10567 -0.00044 -0.00004 -0.00010 -0.00024 2.10543 A83 2.20336 -0.00027 0.00035 0.00021 0.00046 2.20382 D1 -2.90768 -0.00034 0.01579 0.01405 0.02993 -2.87775 D2 1.47865 -0.00048 0.01672 0.01352 0.03014 1.50879 D3 -0.76086 -0.00103 0.01737 0.01360 0.03097 -0.72989 D4 -1.75397 -0.00043 -0.02730 -0.03502 -0.06240 -1.81637 D5 0.06322 -0.00038 -0.02463 -0.03495 -0.05949 0.00373 D6 2.35413 0.00058 -0.02826 -0.03496 -0.06322 2.29091 D7 3.08857 -0.00012 -0.00977 -0.01034 -0.02001 3.06856 D8 1.26680 -0.00038 -0.01076 -0.01034 -0.02118 1.24561 D9 -0.97930 -0.00068 -0.00878 -0.01021 -0.01900 -0.99831 D10 -1.64950 -0.00141 -0.01192 -0.01186 -0.02389 -1.67339 D11 0.15864 -0.00056 -0.01128 -0.01284 -0.02398 0.13467 D12 2.40626 -0.00104 -0.01312 -0.01172 -0.02488 2.38138 D13 3.11835 -0.00008 -0.01686 -0.00384 -0.02055 3.09780 D14 1.24201 -0.00073 -0.01758 -0.00335 -0.02108 1.22094 D15 -1.00585 -0.00022 -0.01544 -0.00575 -0.02119 -1.02704 D16 1.38692 -0.00139 -0.00649 -0.00113 -0.00772 1.37920 D17 -3.10906 0.00109 -0.00202 -0.00480 -0.00670 -3.11577 D18 -0.83041 -0.00021 -0.00420 -0.00171 -0.00593 -0.83634 D19 3.11325 0.00137 0.03968 0.03231 0.07208 -3.09786 D20 1.26847 0.00144 0.04132 0.03041 0.07163 1.34011 D21 -0.96423 0.00153 0.03930 0.03289 0.07220 -0.89203 D22 1.65139 -0.00020 0.00369 0.00434 0.00796 1.65934 D23 -2.80934 -0.00016 0.00497 0.00591 0.01094 -2.79840 D24 -0.51551 -0.00023 0.00448 0.00504 0.00953 -0.50597 D25 -2.63157 0.00028 0.01605 0.01881 0.03495 -2.59662 D26 1.83525 0.00026 0.01793 0.01669 0.03454 1.86980 D27 -0.44820 0.00020 0.01821 0.01631 0.03450 -0.41369 D28 2.99044 -0.00356 -0.02028 0.00195 -0.01833 2.97211 D29 0.89548 -0.00219 -0.01493 0.00055 -0.01439 0.88109 D30 -1.19162 -0.00085 -0.01772 0.00082 -0.01688 -1.20850 D31 -1.17188 0.00028 -0.01049 0.00046 -0.01052 -1.18239 D32 -3.10697 -0.00005 -0.01055 -0.00016 -0.01021 -3.11718 D33 1.02551 -0.00015 -0.00989 -0.00021 -0.01012 1.01539 D34 -2.67746 0.00008 0.01677 -0.00046 0.01644 -2.66102 D35 -0.48878 -0.00069 0.01381 -0.00243 0.01176 -0.47703 D36 1.56865 -0.00016 0.01809 -0.00163 0.01650 1.58515 D37 2.19706 0.00014 -0.00890 0.00482 -0.00416 2.19290 D38 0.07168 0.00080 -0.01525 0.00510 -0.01041 0.06126 D39 -2.01172 0.00070 -0.01445 0.00394 -0.01049 -2.02221 D40 -0.33251 0.00004 0.00314 0.00189 0.00542 -0.32709 D41 2.86310 -0.00001 0.00314 0.00209 0.00559 2.86869 D42 -2.90495 -0.00004 0.00041 -0.00068 -0.00064 -2.90560 D43 0.29065 -0.00009 0.00040 -0.00048 -0.00047 0.29018 D44 0.70222 0.00036 -0.00013 0.00274 0.00237 0.70459 D45 -1.34399 -0.00036 -0.00040 0.00374 0.00348 -1.34052 D46 2.77450 0.00067 -0.00245 0.00467 0.00223 2.77672 D47 -2.52560 0.00023 -0.01340 -0.00547 -0.01906 -2.54465 D48 1.71137 -0.00049 -0.01367 -0.00447 -0.01795 1.69343 D49 -0.45332 0.00055 -0.01573 -0.00354 -0.01919 -0.47252 D50 -0.05119 -0.00065 -0.01113 -0.00759 -0.01904 -0.07023 D51 3.06084 -0.00058 -0.01263 -0.00239 -0.01536 3.04548 D52 -3.12082 -0.00033 -0.00045 -0.00069 -0.00113 -3.12195 D53 -0.00879 -0.00025 -0.00195 0.00451 0.00255 -0.00625 D54 -3.06896 0.00038 0.01319 0.00372 0.01655 -3.05241 D55 0.08840 -0.00013 0.00989 0.00438 0.01404 0.10243 D56 0.00342 0.00057 0.00224 -0.00283 -0.00061 0.00281 D57 -3.12240 0.00006 -0.00105 -0.00217 -0.00312 -3.12552 D58 -3.13783 -0.00012 0.00958 0.00285 0.01245 -3.12538 D59 -0.05368 -0.00013 0.00961 0.00265 0.01231 -0.04136 D60 0.56654 -0.00012 -0.01613 -0.00468 -0.02088 0.54566 D61 -2.63249 -0.00013 -0.01610 -0.00488 -0.02101 -2.65350 D62 -3.11741 -0.00002 -0.00988 0.00042 -0.00953 -3.12694 D63 0.05825 -0.00012 -0.00823 -0.00557 -0.01380 0.04444 D64 -0.52626 -0.00000 0.01520 0.00778 0.02306 -0.50320 D65 2.64939 -0.00010 0.01685 0.00179 0.01878 2.66818 D66 3.11873 0.00026 -0.00449 0.00154 -0.00300 3.11572 D67 0.03727 0.00024 -0.00448 0.00174 -0.00277 0.03450 D68 3.11743 -0.00016 0.00054 -0.00520 -0.00466 3.11276 D69 -0.01962 -0.00013 -0.00242 -0.00316 -0.00561 -0.02524 D70 -0.00908 0.00043 0.00015 0.00303 0.00322 -0.00586 D71 -3.11559 0.00024 -0.00235 -0.00172 -0.00410 -3.11969 D72 0.00339 -0.00062 -0.00149 -0.00007 -0.00158 0.00181 D73 3.12816 -0.00008 0.00201 -0.00078 0.00110 3.12925 D74 0.90451 0.00141 0.00210 0.00136 0.00390 0.90840 D75 2.96468 0.00179 0.00532 0.00190 0.00678 2.97146 D76 -1.16243 0.00056 0.00597 0.00195 0.00783 -1.15460 D77 2.98752 0.00059 -0.00416 0.00314 -0.00055 2.98697 D78 -1.23549 0.00097 -0.00094 0.00368 0.00233 -1.23316 D79 0.92059 -0.00026 -0.00029 0.00373 0.00338 0.92397 D80 -1.16564 -0.00052 0.00368 0.00251 0.00670 -1.15894 D81 0.89453 -0.00014 0.00689 0.00306 0.00958 0.90411 D82 3.05061 -0.00137 0.00755 0.00311 0.01063 3.06124 D83 0.70135 0.00047 -0.00679 -0.00112 -0.00807 0.69328 D84 2.79396 -0.00085 -0.00872 -0.00002 -0.00892 2.78505 D85 -1.34859 -0.00085 -0.00881 -0.00115 -0.01000 -1.35859 D86 2.78342 0.00313 -0.00591 -0.00347 -0.00945 2.77397 D87 -1.40715 0.00181 -0.00785 -0.00236 -0.01029 -1.41744 D88 0.73348 0.00181 -0.00794 -0.00350 -0.01138 0.72211 D89 -1.36003 0.00105 -0.00658 -0.00369 -0.01022 -1.37024 D90 0.73259 -0.00028 -0.00851 -0.00259 -0.01106 0.72153 D91 2.87322 -0.00028 -0.00860 -0.00372 -0.01214 2.86108 D92 -1.61377 0.00060 0.01148 -0.00658 0.00502 -1.60875 D93 0.37172 -0.00035 0.01086 -0.00583 0.00495 0.37667 D94 2.48090 0.00071 0.01105 -0.00595 0.00505 2.48595 D95 2.57979 -0.00208 0.00941 -0.00591 0.00357 2.58337 D96 -1.71790 -0.00304 0.00879 -0.00516 0.00351 -1.71439 D97 0.39128 -0.00198 0.00898 -0.00528 0.00361 0.39489 D98 0.44122 0.00001 0.01045 -0.00554 0.00481 0.44604 D99 2.42671 -0.00094 0.00983 -0.00479 0.00475 2.43146 D100 -1.74729 0.00012 0.01002 -0.00491 0.00485 -1.74244 D101 1.41529 -0.00055 -0.00346 0.00406 0.00066 1.41595 D102 -0.69464 0.00010 -0.00299 0.00389 0.00091 -0.69373 D103 -2.83474 0.00014 -0.00137 0.00368 0.00219 -2.83255 D104 -0.63673 -0.00040 -0.00297 0.00447 0.00165 -0.63508 D105 -2.74667 0.00025 -0.00251 0.00430 0.00190 -2.74477 D106 1.39642 0.00029 -0.00088 0.00409 0.00318 1.39961 D107 -2.73612 -0.00075 -0.00378 0.00438 0.00077 -2.73534 D108 1.43713 -0.00010 -0.00331 0.00421 0.00103 1.43816 D109 -0.70296 -0.00006 -0.00169 0.00400 0.00231 -0.70066 D110 0.01136 -0.00009 0.00118 -0.00483 -0.00365 0.00771 D111 3.12232 0.00003 0.00337 -0.00067 0.00276 3.12507 D112 3.12516 0.00001 -0.00010 0.00004 -0.00016 3.12500 D113 -0.04706 0.00014 0.00209 0.00420 0.00625 -0.04081 D114 -0.00931 0.00020 0.00325 0.00755 0.01084 0.00152 D115 -3.11297 0.00001 0.00055 0.00242 0.00293 -3.11004 D116 3.12756 0.00017 0.00629 0.00544 0.01183 3.13939 D117 0.02390 -0.00003 0.00359 0.00031 0.00392 0.02783 Item Value Threshold Converged? Maximum Force 0.005764 0.002500 NO RMS Force 0.001084 0.001667 YES Maximum Displacement 0.192654 0.010000 NO RMS Displacement 0.039790 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.948726 0.000000 3 P 2.904895 5.310229 0.000000 4 O 1.618570 1.632460 3.692792 0.000000 5 O 1.618829 4.092943 1.639671 2.492708 0.000000 6 O 3.604117 1.598877 5.617416 2.457125 4.773615 7 O 1.604828 3.547745 3.035382 2.477933 2.574425 8 O 3.127716 1.620822 5.944154 2.586365 4.603765 9 O 4.083135 6.353828 1.600920 4.735402 2.497809 10 O 3.422460 5.010359 1.599857 3.536041 2.508554 11 O 8.207964 6.283970 9.626897 7.196426 9.266700 12 O 5.372762 4.251848 6.826315 4.733181 6.495909 13 O 1.471985 3.441642 4.001380 2.621479 2.587860 14 O 4.051418 1.468965 6.150290 2.596733 4.881016 15 O 3.389446 6.051834 1.476540 4.526494 2.611698 16 O 7.355560 8.319859 8.584943 8.173124 8.473054 17 N 3.870891 4.347634 6.326061 4.480776 5.400231 18 N 6.459318 6.009291 7.842394 6.330687 7.664127 19 N 4.639180 4.489602 6.643129 4.784608 6.081650 20 N 5.409615 6.224815 7.180884 6.175354 6.723312 21 N 7.614389 7.812382 8.727904 7.896062 8.740893 22 C 4.967729 2.648673 7.044984 3.860767 6.213787 23 C 6.570605 5.549489 7.996509 6.083607 7.744413 24 C 5.769810 3.903473 7.412256 4.768778 6.890714 25 C 7.188057 5.193061 8.926843 6.228735 8.390962 26 C 7.298043 5.750668 9.077215 6.646382 8.603344 27 C 4.510015 4.966849 6.592871 5.062588 5.958854 28 C 5.696542 5.608887 7.297199 5.833263 6.998306 29 C 6.414475 7.158375 7.852000 7.099811 7.630265 30 C 6.510968 6.830627 7.890089 6.901275 7.733112 31 C 7.550580 7.364542 8.672231 7.571147 8.670855 32 H 2.177412 4.468310 3.053704 3.374085 2.869843 33 H 3.299751 2.188794 6.152476 2.938801 4.666977 34 H 4.095618 5.642420 2.151086 4.257172 3.328723 35 H 4.502165 7.005296 2.154425 5.385026 2.965454 36 H 8.354346 6.254010 9.706137 7.197741 9.325242 37 H 3.215341 3.366369 5.892309 3.603241 4.814913 38 H 4.026447 4.990395 6.357514 4.920567 5.431174 39 H 4.015898 3.564334 6.083610 3.915291 5.453746 40 H 5.550082 2.841594 7.614555 4.240167 6.698905 41 H 5.119138 2.964716 7.468744 4.248174 6.536763 42 H 7.287502 6.326876 8.398752 6.761497 8.321058 43 H 5.977704 4.117338 7.289425 4.830207 6.887405 44 H 7.528655 5.225424 9.489919 6.480326 8.790550 45 H 8.363848 6.830927 10.077436 7.734282 9.660658 46 H 7.005989 5.472986 9.051803 6.455434 8.429953 47 H 8.389477 8.065761 9.350534 8.299583 9.439671 6 7 8 9 10 6 O 0.000000 7 O 3.475928 0.000000 8 O 2.475891 3.680516 0.000000 9 O 6.875631 4.564188 7.069686 0.000000 10 O 5.036807 3.312083 5.999316 2.503325 0.000000 11 O 4.820305 7.468710 6.788935 10.966678 8.625783 12 O 2.687753 4.410770 4.609921 8.297264 6.096028 13 O 4.371325 2.636868 2.962441 4.959556 4.805641 14 O 2.649321 4.890725 2.629547 6.930645 5.739454 15 O 6.165784 2.988147 6.404110 2.627762 2.638669 16 O 7.619662 6.123622 7.483446 10.081862 8.970608 17 N 4.339092 3.495464 3.120284 7.704411 6.778005 18 N 4.638688 5.178583 5.849494 9.424722 7.403517 19 N 3.635047 3.633967 3.851438 8.193978 6.606557 20 N 5.752696 4.421481 5.251747 8.673192 7.607474 21 N 6.613323 6.181158 7.410453 10.319987 8.552358 22 C 1.451944 4.732590 3.107495 8.321727 6.404375 23 C 4.026018 5.467343 5.663062 9.517131 7.322120 24 C 2.380300 5.159320 4.458134 8.762850 6.572740 25 C 3.784502 6.535853 5.499386 10.302321 8.100953 26 C 4.333371 6.426061 5.715656 10.562851 8.424182 27 C 4.510449 3.639117 4.007577 8.094154 6.889081 28 C 4.497841 4.445656 5.160996 8.890549 7.130475 29 C 6.420895 5.188476 6.357079 9.391918 8.134365 30 C 5.810189 5.169062 6.265059 9.481821 7.878185 31 C 6.003075 6.147349 7.165962 10.260572 8.269628 32 H 4.398363 0.975845 4.407784 4.574707 3.648553 33 H 3.367445 4.171647 0.974402 7.128601 6.381523 34 H 5.422195 3.623308 6.602276 3.068954 0.971916 35 H 7.581456 4.987371 7.555743 0.972479 3.355373 36 H 4.879323 7.747595 6.937995 10.957581 8.613502 37 H 3.530308 3.108761 2.126179 7.225432 6.245495 38 H 5.175950 3.791488 3.726929 7.649906 7.035006 39 H 2.629123 3.122824 3.166350 7.604788 5.911420 40 H 2.092600 5.552103 3.487451 8.763663 6.902914 41 H 2.080270 4.875846 2.812374 8.795831 7.027686 42 H 4.748441 6.113510 6.615814 9.890925 7.579912 43 H 2.658725 5.424864 5.012869 8.544426 6.251797 44 H 4.038864 7.072466 5.434379 10.814890 8.715783 45 H 5.413581 7.434911 6.764635 11.575989 9.396981 46 H 4.239938 6.231004 5.149037 10.544719 8.569965 47 H 6.611415 6.975509 8.002134 10.915353 8.808119 11 12 13 14 15 11 O 0.000000 12 O 3.155202 0.000000 13 O 9.006005 6.207772 0.000000 14 O 6.743579 5.286851 4.442032 0.000000 15 O 9.911878 6.931314 4.275395 7.109364 0.000000 16 O 8.860293 6.433506 7.311795 9.755567 7.607421 17 N 7.616633 4.910877 3.392748 5.665168 6.043482 18 N 4.321923 2.326496 7.053152 7.233876 7.507081 19 N 5.653221 2.935677 4.872120 5.860124 6.349761 20 N 7.924349 5.229861 5.219169 7.636915 6.473381 21 N 6.372106 4.518621 8.042024 9.153231 8.024017 22 C 3.740190 2.411373 5.552132 3.298389 7.518088 23 C 2.909890 1.432129 7.288357 6.582577 7.916363 24 C 2.463527 1.434371 6.559787 4.598059 7.762892 25 C 1.421593 2.392434 7.841829 5.755431 9.197390 26 C 2.368583 2.343023 7.838250 6.588033 9.105360 27 C 7.038927 4.292715 4.389706 6.365489 6.133335 28 C 5.373532 2.890222 6.086136 6.952392 6.858931 29 C 7.798605 5.290655 6.436332 8.585231 7.028122 30 C 6.492134 4.176806 6.795300 8.217262 7.210398 31 C 5.149231 3.606117 8.133228 8.613131 8.153751 32 H 8.163088 5.035741 2.893361 5.814853 2.548917 33 H 7.708394 5.583234 2.764784 2.826008 6.659397 34 H 8.556682 6.051506 5.488886 6.452845 2.712073 35 H 11.743384 8.970179 5.159378 7.629469 2.716756 36 H 0.970204 3.655130 9.202804 6.519020 10.125933 37 H 7.248521 4.584697 2.801650 4.662775 5.842669 38 H 8.616964 5.851512 3.278470 6.265982 5.963422 39 H 5.206663 2.342638 4.428172 4.931507 5.996390 40 H 3.930059 3.362261 6.095921 2.964528 8.245595 41 H 4.144239 2.744804 5.441825 3.732338 7.808410 42 H 2.727471 2.083149 8.133043 7.290678 8.312344 43 H 2.542070 2.062710 6.938142 4.617434 7.771715 44 H 2.086259 3.281737 8.045362 5.586616 9.842810 45 H 2.501986 3.304856 8.889684 7.622790 10.048862 46 H 3.315830 2.737501 7.351387 6.358739 9.047149 47 H 4.973316 4.025280 9.066112 9.239669 8.869113 16 17 18 19 20 16 O 0.000000 17 N 4.605671 0.000000 18 N 4.598782 4.801553 0.000000 19 N 4.092135 2.330108 2.482766 0.000000 20 N 2.297770 2.307965 4.086242 2.397264 0.000000 21 N 3.065215 5.454852 2.252848 3.580311 3.765054 22 C 7.817489 4.805721 4.348776 3.749694 6.060959 23 C 6.006818 5.408408 1.442917 3.148837 5.219701 24 C 7.667204 5.542436 3.546568 3.879634 6.272714 25 C 8.007435 6.330745 3.696851 4.516912 6.831675 26 C 6.737355 5.750959 2.539498 3.712469 5.814767 27 C 3.480580 1.367822 3.666296 1.400029 1.297992 28 C 3.593960 3.562121 1.374648 1.378038 2.726434 29 C 1.219776 3.629600 3.606509 2.873147 1.414002 30 C 2.384420 4.092918 2.214776 2.430498 2.419136 31 C 4.272715 5.742032 1.395937 3.548737 4.493545 32 H 5.651833 3.569064 5.423446 3.876784 4.128044 33 H 8.011108 3.461207 6.757886 4.634623 5.728439 34 H 8.796001 7.102948 7.203181 6.687324 7.652411 35 H 10.167101 7.931709 9.936606 8.601336 8.825183 36 H 9.680862 8.124330 5.146894 6.289376 8.625187 37 H 5.492105 1.009537 4.959397 2.525654 3.210778 38 H 4.650711 1.009596 5.637052 3.219391 2.463290 39 H 5.029439 2.570314 2.767289 1.013636 3.256859 40 H 8.881099 5.662740 5.361166 4.805882 7.078113 41 H 7.259282 4.153366 4.156966 3.232922 5.442374 42 H 6.591951 6.417618 2.053033 4.134070 6.072204 43 H 8.482399 6.368053 4.292926 4.767970 7.129666 44 H 8.608121 6.552655 4.554408 5.009241 7.287051 45 H 7.090914 6.632620 3.023574 4.560597 6.457110 46 H 6.288928 5.006117 2.700724 3.186360 5.187509 47 H 5.194689 6.783864 2.158581 4.538988 5.572499 21 22 23 24 25 21 N 0.000000 22 C 6.486583 0.000000 23 C 3.631034 3.464145 0.000000 24 C 5.794776 1.522776 2.344916 0.000000 25 C 5.861000 2.561015 2.364193 1.550986 0.000000 26 C 4.522502 3.296883 1.534856 2.395215 1.529266 27 C 4.093668 4.830336 4.521284 5.193177 5.860628 28 C 2.258905 4.443896 2.543697 4.091329 4.477494 29 C 2.593965 6.599248 4.957254 6.489497 6.882352 30 C 1.385119 5.816318 3.627627 5.430131 5.707543 31 C 1.303555 5.729522 2.530470 4.821741 4.783909 32 H 6.068443 5.585733 5.934200 5.934680 7.243502 33 H 8.212247 4.004610 6.623924 5.402852 6.410467 34 H 8.231375 6.708135 7.171999 6.663288 8.143824 35 H 10.667282 9.030127 10.142169 9.505916 11.031181 36 H 7.253427 3.830598 3.707730 2.694586 1.962713 37 H 5.976675 4.106871 5.309762 5.025469 5.943213 38 H 6.017583 5.752817 6.345226 6.519602 7.338731 39 H 4.299008 2.887121 2.997096 3.145737 4.046879 40 H 7.529968 1.095104 4.351861 2.168320 2.905206 41 H 6.152606 1.095261 3.499856 2.181000 2.772871 42 H 3.898967 4.222946 1.096592 2.862705 2.748393 43 H 6.511014 2.145492 3.042318 1.097102 2.196296 44 H 6.662105 2.625238 3.340028 2.212014 1.099792 45 H 4.660493 4.330658 2.208053 3.357421 2.185392 46 H 4.502677 3.207146 2.167720 2.807059 2.179697 47 H 2.130666 6.238459 2.809082 5.127268 4.908061 26 27 28 29 30 26 C 0.000000 27 C 5.034234 0.000000 28 C 3.373103 2.334530 0.000000 29 C 5.678053 2.381074 2.459306 0.000000 30 C 4.452206 2.726476 1.375990 1.469522 0.000000 31 C 3.506244 4.459239 2.193075 3.582439 2.136446 32 H 6.971299 3.614485 4.569568 4.856481 5.041276 33 H 6.635052 4.563131 5.984310 6.942602 7.006650 34 H 8.391141 7.031866 7.027610 8.016321 7.687774 35 H 11.203027 8.354093 9.306401 9.566199 9.791983 36 H 3.225848 7.662701 6.138744 8.588683 7.315918 37 H 5.603770 2.074875 3.884241 4.443882 4.674999 38 H 6.736786 2.010917 4.333719 3.872877 4.633933 39 H 3.578744 2.101436 2.060307 3.817380 3.286976 40 H 3.964404 5.825898 5.517131 7.662363 6.888051 41 H 3.103017 4.216820 4.048656 6.048439 5.374657 42 H 2.171639 5.475145 3.354466 5.641140 4.226632 43 H 3.275679 6.056179 4.933352 7.323149 6.236887 44 H 2.201934 6.255997 5.163160 7.469071 6.402085 45 H 1.091665 5.824040 4.001535 6.139301 4.854729 46 H 1.095068 4.379115 3.094468 5.207151 4.171245 47 H 3.712238 5.523137 3.221903 4.612107 3.194105 31 32 33 34 35 31 C 0.000000 32 H 6.222801 0.000000 33 H 8.047897 4.816541 0.000000 34 H 7.942242 3.837306 7.071096 0.000000 35 H 10.717687 4.831455 7.543043 3.821505 0.000000 36 H 6.033032 8.509871 7.823878 8.586346 11.779240 37 H 6.066750 3.433136 2.520854 6.664023 7.535198 38 H 6.461992 3.658516 3.847842 7.384858 7.755130 39 H 4.027789 3.602554 4.042030 6.058701 8.095334 40 H 6.721960 6.454423 4.241908 7.278570 9.512490 41 H 5.527138 5.636918 3.684872 7.346566 9.424739 42 H 2.638301 6.556603 7.586315 7.313707 10.548704 43 H 5.474373 6.245091 5.922690 6.311395 9.355240 44 H 5.664557 7.822413 6.265771 8.858154 11.542848 45 H 3.604561 7.929704 7.667115 9.304905 12.213130 46 H 3.741310 6.745843 6.012580 8.623066 11.129235 47 H 1.082256 7.088781 8.915187 8.408999 11.414674 36 37 38 39 40 36 H 0.000000 37 H 7.653766 0.000000 38 H 9.121828 1.716746 0.000000 39 H 5.724073 2.354762 3.512363 0.000000 40 H 3.779125 4.885628 6.576041 3.951777 0.000000 41 H 4.407351 3.541440 5.122464 2.546269 1.788970 42 H 3.518660 6.320867 7.328159 3.975261 5.005120 43 H 2.442181 5.782002 7.309435 3.963915 2.445520 44 H 2.331677 6.105472 7.556166 4.531452 2.638208 45 H 3.437827 6.572851 7.595462 4.567942 4.895526 46 H 4.079592 4.910297 5.983352 3.176140 3.915955 47 H 5.862359 7.053618 7.526970 4.908566 7.158101 41 42 43 44 45 41 H 0.000000 42 H 4.435528 0.000000 43 H 3.071537 3.231517 0.000000 44 H 2.671414 3.818591 2.826794 0.000000 45 H 4.117774 2.452002 4.103570 2.712994 0.000000 46 H 2.657092 3.062357 3.848104 2.452638 1.783294 47 H 6.142426 2.496785 5.652768 5.840292 3.563620 46 47 46 H 0.000000 47 H 4.188375 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.754497 0.151604 0.726091 2 15 0 -1.247110 -2.330383 1.238448 3 15 0 -4.386010 0.919695 -1.551323 4 8 0 -2.351978 -1.396930 0.481574 5 8 0 -4.154999 0.229415 -0.082083 6 8 0 -0.027913 -2.150375 0.219839 7 8 0 -1.668301 0.885254 -0.199873 8 8 0 -0.721638 -1.443005 2.488850 9 8 0 -5.963499 0.717360 -1.734440 10 8 0 -3.768101 -0.189203 -2.525014 11 8 0 4.142801 -3.540599 -1.756967 12 8 0 2.082848 -1.225524 -1.163400 13 8 0 -2.860292 0.575577 2.131721 14 8 0 -1.732731 -3.681361 1.549717 15 8 0 -3.866113 2.298164 -1.649816 16 8 0 2.887101 4.871417 0.726173 17 7 0 0.381798 1.474551 2.569258 18 7 0 3.435884 0.663411 -1.045921 19 7 0 1.819262 0.922192 0.820545 20 7 0 1.641959 3.168909 1.637676 21 7 0 4.127361 2.804103 -1.166844 22 6 0 1.256165 -2.770501 0.493210 23 6 0 3.428870 -0.756541 -1.302234 24 6 0 2.087598 -2.605402 -0.771823 25 6 0 3.574034 -3.000261 -0.571444 26 6 0 4.238323 -1.641627 -0.344533 27 6 0 1.290680 1.919406 1.648945 28 6 0 2.749031 1.374223 -0.090600 29 6 0 2.598144 3.686384 0.733611 30 6 0 3.179396 2.679076 -0.164703 31 6 0 4.258237 1.606511 -1.664740 32 1 0 -1.793145 1.852435 -0.235211 33 1 0 -1.341470 -1.451117 3.240649 34 1 0 -3.384190 0.216684 -3.320306 35 1 0 -6.456797 1.505253 -1.448788 36 1 0 3.725338 -4.396516 -1.942511 37 1 0 -0.077214 0.582858 2.453689 38 1 0 -0.155309 2.202523 3.017430 39 1 0 1.258258 0.115560 0.571390 40 1 0 1.111642 -3.830402 0.727676 41 1 0 1.714793 -2.265368 1.350006 42 1 0 3.775964 -0.899904 -2.332519 43 1 0 1.630790 -3.195305 -1.576170 44 1 0 3.707247 -3.685824 0.278144 45 1 0 5.304995 -1.666207 -0.575487 46 1 0 4.099469 -1.299417 0.686382 47 1 0 4.909687 1.319748 -2.480006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1538496 0.0880681 0.0713422 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4217.9134202367 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65649161 A.U. after 12 cycles Convg = 0.8000D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006981379 RMS 0.001188376 Step number 25 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.84D+00 RLast= 2.18D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00145 0.00376 0.00612 0.00698 0.01079 Eigenvalues --- 0.01390 0.01780 0.02055 0.02305 0.02323 Eigenvalues --- 0.02411 0.02584 0.02796 0.02965 0.03027 Eigenvalues --- 0.03115 0.03370 0.03539 0.03688 0.03903 Eigenvalues --- 0.04258 0.04492 0.04816 0.05106 0.05241 Eigenvalues --- 0.05273 0.05447 0.05487 0.05505 0.05532 Eigenvalues --- 0.05675 0.05719 0.05860 0.06075 0.06344 Eigenvalues --- 0.06393 0.06965 0.07427 0.07689 0.08433 Eigenvalues --- 0.09307 0.11363 0.11618 0.11847 0.12111 Eigenvalues --- 0.13739 0.13832 0.13910 0.14240 0.14710 Eigenvalues --- 0.14778 0.15237 0.15583 0.15841 0.16001 Eigenvalues --- 0.16009 0.16027 0.16039 0.16216 0.16374 Eigenvalues --- 0.16909 0.17231 0.17994 0.18438 0.19966 Eigenvalues --- 0.20326 0.20775 0.21433 0.21630 0.21715 Eigenvalues --- 0.21816 0.23211 0.23562 0.23874 0.24147 Eigenvalues --- 0.24880 0.24932 0.25019 0.25052 0.25174 Eigenvalues --- 0.25425 0.25764 0.27519 0.27633 0.28331 Eigenvalues --- 0.33893 0.34060 0.34162 0.34274 0.34279 Eigenvalues --- 0.34333 0.34390 0.34484 0.37388 0.38625 Eigenvalues --- 0.39633 0.40378 0.41624 0.44056 0.44996 Eigenvalues --- 0.46674 0.48022 0.51049 0.51274 0.51921 Eigenvalues --- 0.54514 0.55953 0.56776 0.59550 0.60765 Eigenvalues --- 0.60956 0.61663 0.62289 0.64691 0.67029 Eigenvalues --- 0.73909 0.76792 0.76851 0.77226 0.78783 Eigenvalues --- 0.88616 0.91434 0.93181 0.93994 0.95694 Eigenvalues --- 0.96756 0.97788 0.98392 0.99969 1.00107 Eigenvalues --- 1.00123 1.04575 1.08272 3.73322 32.67925 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.942 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.42860 -1.42860 Cosine: 0.942 > 0.500 Length: 1.062 GDIIS step was calculated using 2 of the last 25 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.12552260 RMS(Int)= 0.01056387 Iteration 2 RMS(Cart)= 0.03600996 RMS(Int)= 0.00065002 Iteration 3 RMS(Cart)= 0.00145005 RMS(Int)= 0.00011863 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00011863 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011863 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05865 -0.00096 -0.00918 -0.00592 -0.01511 3.04355 R2 3.05914 0.00070 0.00715 0.00673 0.01389 3.07303 R3 3.03269 -0.00082 -0.00156 -0.00155 -0.00310 3.02958 R4 2.78165 0.00045 0.00005 0.00091 0.00096 2.78261 R5 3.08490 -0.00148 -0.00369 -0.00041 -0.00410 3.08080 R6 3.02144 -0.00016 -0.00282 -0.00187 -0.00469 3.01675 R7 3.06291 -0.00081 0.00246 -0.00129 0.00116 3.06407 R8 2.77594 0.00038 0.00000 -0.00002 -0.00002 2.77592 R9 3.09853 -0.00043 0.00256 -0.00128 0.00127 3.09980 R10 3.02530 -0.00085 -0.00157 -0.00406 -0.00563 3.01967 R11 3.02329 -0.00076 -0.00076 -0.00132 -0.00208 3.02122 R12 2.79026 0.00074 0.00142 0.00346 0.00489 2.79514 R13 2.74378 -0.00170 0.00470 0.00069 0.00539 2.74916 R14 1.84408 0.00103 0.00019 0.00177 0.00196 1.84604 R15 1.84135 0.00019 0.00010 -0.00024 -0.00014 1.84121 R16 1.83772 0.00031 -0.00013 -0.00044 -0.00057 1.83715 R17 1.83666 0.00045 0.00017 -0.00040 -0.00023 1.83643 R18 2.68642 -0.00033 0.00003 0.00048 0.00050 2.68693 R19 1.83342 -0.00003 0.00002 -0.00006 -0.00004 1.83338 R20 2.70633 0.00190 -0.00028 -0.00044 -0.00072 2.70562 R21 2.71057 0.00180 -0.00048 0.00164 0.00116 2.71172 R22 2.30504 -0.00019 0.00031 0.00046 0.00077 2.30581 R23 2.58481 0.00060 0.00174 -0.00059 0.00114 2.58595 R24 1.90775 0.00095 0.00055 -0.00063 -0.00008 1.90767 R25 1.90786 0.00035 0.00013 -0.00054 -0.00041 1.90746 R26 2.72672 0.00145 0.00032 0.00142 0.00174 2.72846 R27 2.59771 0.00122 -0.00096 0.00035 -0.00057 2.59714 R28 2.63794 0.00057 0.00069 0.00032 0.00102 2.63896 R29 2.64567 0.00211 -0.00397 -0.00219 -0.00605 2.63962 R30 2.60411 0.00070 -0.00126 -0.00113 -0.00227 2.60184 R31 1.91549 0.00037 -0.00076 -0.00120 -0.00195 1.91354 R32 2.45285 -0.00095 0.00054 0.00013 0.00066 2.45351 R33 2.67208 -0.00085 -0.00198 -0.00206 -0.00415 2.66793 R34 2.61750 -0.00061 -0.00020 -0.00050 -0.00074 2.61676 R35 2.46336 -0.00132 0.00033 -0.00027 0.00002 2.46338 R36 2.87763 0.00121 -0.00078 0.00019 -0.00059 2.87704 R37 2.06945 0.00011 0.00010 -0.00011 -0.00001 2.06944 R38 2.06974 0.00002 -0.00099 -0.00016 -0.00115 2.06860 R39 2.90046 0.00021 0.00051 -0.00011 0.00041 2.90086 R40 2.07226 0.00000 -0.00012 0.00013 0.00001 2.07227 R41 2.93094 -0.00013 -0.00167 -0.00004 -0.00170 2.92924 R42 2.07322 0.00009 -0.00024 0.00008 -0.00015 2.07307 R43 2.88989 -0.00102 -0.00019 0.00036 0.00017 2.89006 R44 2.07831 0.00005 -0.00007 -0.00006 -0.00013 2.07818 R45 2.06295 0.00004 0.00003 0.00006 0.00009 2.06304 R46 2.06938 -0.00010 -0.00011 -0.00004 -0.00015 2.06923 R47 2.60024 0.00091 -0.00023 0.00091 0.00071 2.60095 R48 2.77699 0.00004 0.00138 -0.00028 0.00099 2.77798 R49 2.04517 0.00018 0.00015 -0.00018 -0.00003 2.04514 A1 1.75760 0.00019 0.00052 -0.00343 -0.00291 1.75469 A2 1.75370 -0.00063 0.00336 0.00136 0.00473 1.75843 A3 2.02383 -0.00092 0.00027 -0.00162 -0.00135 2.02248 A4 1.84993 0.00012 -0.00120 -0.00316 -0.00436 1.84557 A5 1.98308 -0.00038 0.00059 0.00374 0.00433 1.98741 A6 2.05777 0.00146 -0.00293 0.00194 -0.00099 2.05678 A7 1.72778 0.00173 0.00121 -0.00696 -0.00575 1.72203 A8 1.83801 -0.00010 0.00044 0.00160 0.00204 1.84005 A9 1.98273 -0.00067 -0.00182 0.00265 0.00082 1.98355 A10 1.75446 0.00021 -0.00055 -0.00062 -0.00117 1.75328 A11 2.08360 -0.00099 0.00111 0.00305 0.00416 2.08776 A12 2.03445 0.00015 -0.00011 -0.00079 -0.00090 2.03355 A13 1.76004 0.00016 -0.00044 0.00244 0.00199 1.76203 A14 1.77128 0.00003 0.00355 0.00717 0.01072 1.78199 A15 1.98580 -0.00018 -0.00176 -0.00668 -0.00843 1.97737 A16 1.79606 -0.00014 -0.00025 0.00100 0.00073 1.79678 A17 2.04577 0.00018 0.00117 0.00301 0.00418 2.04995 A18 2.06065 -0.00004 -0.00173 -0.00504 -0.00676 2.05389 A19 2.27226 -0.00206 0.00966 -0.00596 0.00370 2.27597 A20 2.20119 0.00138 -0.01516 -0.03364 -0.04880 2.15239 A21 2.10173 -0.00365 0.00388 0.00381 0.00770 2.10943 A22 1.96860 0.00060 -0.00862 -0.00208 -0.01070 1.95790 A23 1.96539 0.00027 -0.00297 0.00186 -0.00112 1.96427 A24 1.94318 0.00011 0.00038 -0.00073 -0.00035 1.94283 A25 1.94026 0.00020 -0.00111 -0.00106 -0.00217 1.93809 A26 1.89932 -0.00000 -0.00049 -0.00021 -0.00069 1.89863 A27 1.91600 -0.00035 0.00216 -0.00053 0.00158 1.91758 A28 2.10873 0.00032 -0.00231 0.00427 0.00190 2.11063 A29 2.00168 -0.00026 0.00394 -0.00055 0.00334 2.00501 A30 2.03288 -0.00010 0.00194 0.00236 0.00423 2.03711 A31 2.25219 0.00580 0.00013 0.00518 0.00512 2.25731 A32 2.20058 -0.00519 -0.00113 -0.00526 -0.00655 2.19403 A33 1.82666 -0.00061 -0.00060 0.00013 -0.00050 1.82616 A34 1.99579 -0.00062 0.00283 0.00289 0.00514 2.00093 A35 2.09821 0.00036 0.00859 0.00700 0.01445 2.11266 A36 2.06228 0.00008 0.00876 0.00395 0.01152 2.07380 A37 2.14225 0.00007 -0.00059 0.00038 -0.00021 2.14204 A38 1.83602 -0.00019 0.00041 -0.00018 0.00022 1.83624 A39 1.85475 0.00698 -0.00950 0.00253 -0.00697 1.84779 A40 1.91449 -0.00263 0.00001 -0.00010 -0.00011 1.91438 A41 1.89720 -0.00171 -0.00087 -0.00162 -0.00246 1.89474 A42 1.93356 -0.00309 0.00070 0.00036 0.00103 1.93458 A43 1.95113 -0.00023 0.00638 -0.00083 0.00553 1.95667 A44 1.91150 0.00074 0.00287 -0.00031 0.00254 1.91403 A45 1.88558 0.00340 0.00043 0.00383 0.00428 1.88986 A46 1.81970 -0.00045 0.00148 -0.00047 0.00098 1.82069 A47 1.92384 -0.00071 -0.00026 -0.00306 -0.00333 1.92052 A48 2.04213 -0.00157 -0.00565 0.00264 -0.00300 2.03913 A49 1.86922 -0.00128 -0.00015 -0.00090 -0.00104 1.86817 A50 1.92189 0.00072 0.00425 -0.00224 0.00201 1.92390 A51 1.90634 0.00382 -0.00210 0.00039 -0.00173 1.90461 A52 1.85809 -0.00067 0.00039 -0.00020 0.00017 1.85826 A53 1.89203 -0.00054 -0.00043 -0.00041 -0.00085 1.89118 A54 1.96963 -0.00233 0.00701 -0.00091 0.00612 1.97575 A55 1.90014 -0.00076 -0.00507 0.00115 -0.00394 1.89621 A56 1.93572 0.00062 0.00009 -0.00004 0.00006 1.93578 A57 1.95246 -0.00006 -0.00119 -0.00021 -0.00140 1.95106 A58 1.86255 -0.00139 0.00036 -0.00013 0.00023 1.86278 A59 1.93780 0.00024 0.00007 0.00006 0.00013 1.93793 A60 1.78165 0.00101 -0.00000 0.00133 0.00131 1.78296 A61 1.95474 -0.00050 0.00101 -0.00052 0.00050 1.95524 A62 1.96770 0.00070 -0.00031 -0.00043 -0.00074 1.96696 A63 1.76262 0.00013 0.00215 0.00016 0.00228 1.76490 A64 1.97826 -0.00020 -0.00066 0.00042 -0.00022 1.97804 A65 1.91807 0.00017 0.00025 -0.00087 -0.00061 1.91746 A66 1.95308 -0.00117 -0.00169 0.00036 -0.00133 1.95176 A67 1.94147 0.00112 0.00097 -0.00058 0.00039 1.94186 A68 1.90720 0.00001 -0.00079 0.00044 -0.00035 1.90685 A69 2.00131 0.00077 -0.00161 0.00338 0.00166 2.00297 A70 2.09295 -0.00142 0.00178 -0.00185 -0.00018 2.09277 A71 2.18751 0.00066 -0.00018 -0.00148 -0.00144 2.18607 A72 2.24850 0.00166 0.00062 0.00303 0.00347 2.25197 A73 1.87198 -0.00076 0.00125 -0.00078 0.00045 1.87243 A74 2.16241 -0.00090 -0.00177 -0.00226 -0.00384 2.15857 A75 2.11722 0.00008 0.00109 0.00037 0.00152 2.11874 A76 2.17550 0.00002 -0.00144 -0.00080 -0.00218 2.17332 A77 1.99047 -0.00009 0.00035 0.00043 0.00066 1.99112 A78 1.91624 0.00062 -0.00078 0.00056 -0.00020 1.91604 A79 2.27984 -0.00150 0.00109 -0.00077 0.00028 2.28012 A80 2.08679 0.00089 -0.00009 0.00016 0.00006 2.08684 A81 1.97384 0.00094 -0.00023 0.00022 0.00002 1.97386 A82 2.10543 -0.00050 -0.00028 0.00007 -0.00023 2.10520 A83 2.20382 -0.00043 0.00055 -0.00030 0.00023 2.20406 D1 -2.87775 -0.00038 0.03571 0.07746 0.11317 -2.76458 D2 1.50879 -0.00039 0.03596 0.08131 0.11728 1.62606 D3 -0.72989 -0.00121 0.03695 0.07880 0.11575 -0.61414 D4 -1.81637 -0.00042 -0.07445 -0.18272 -0.25717 -2.07354 D5 0.00373 -0.00100 -0.07098 -0.18328 -0.25425 -0.25052 D6 2.29091 0.00077 -0.07543 -0.18047 -0.25590 2.03502 D7 3.06856 -0.00030 -0.02388 -0.05448 -0.07836 2.99020 D8 1.24561 -0.00032 -0.02527 -0.05043 -0.07569 1.16992 D9 -0.99831 -0.00107 -0.02267 -0.05426 -0.07694 -1.07525 D10 -1.67339 -0.00129 -0.02851 -0.07973 -0.10823 -1.78162 D11 0.13467 -0.00054 -0.02861 -0.08224 -0.11085 0.02381 D12 2.38138 -0.00089 -0.02968 -0.08017 -0.10985 2.27153 D13 3.09780 -0.00014 -0.02452 -0.00871 -0.03322 3.06458 D14 1.22094 -0.00051 -0.02514 -0.00853 -0.03368 1.18725 D15 -1.02704 -0.00020 -0.02528 -0.00904 -0.03433 -1.06137 D16 1.37920 -0.00114 -0.00921 0.00961 0.00040 1.37960 D17 -3.11577 0.00075 -0.00800 0.00239 -0.00561 -3.12137 D18 -0.83634 -0.00028 -0.00708 0.00533 -0.00174 -0.83809 D19 -3.09786 0.00117 0.08599 0.11435 0.20036 -2.89750 D20 1.34011 0.00127 0.08547 0.11082 0.19627 1.53638 D21 -0.89203 0.00140 0.08613 0.11597 0.20211 -0.68992 D22 1.65934 -0.00030 0.00949 0.04542 0.05491 1.71425 D23 -2.79840 -0.00026 0.01305 0.05396 0.06702 -2.73138 D24 -0.50597 -0.00030 0.01137 0.05029 0.06166 -0.44431 D25 -2.59662 0.00029 0.04170 0.09109 0.13281 -2.46381 D26 1.86980 0.00015 0.04121 0.08618 0.12739 1.99719 D27 -0.41369 0.00006 0.04117 0.08502 0.12618 -0.28751 D28 2.97211 -0.00344 -0.02187 0.02350 0.00163 2.97374 D29 0.88109 -0.00238 -0.01717 0.02166 0.00448 0.88558 D30 -1.20850 -0.00069 -0.02014 0.02308 0.00295 -1.20555 D31 -1.18239 0.00038 -0.01255 -0.00329 -0.01585 -1.19824 D32 -3.11718 -0.00004 -0.01218 -0.00469 -0.01685 -3.13403 D33 1.01539 -0.00013 -0.01207 -0.00410 -0.01617 0.99922 D34 -2.66102 -0.00042 0.01961 -0.01193 0.00768 -2.65334 D35 -0.47703 -0.00069 0.01403 -0.00701 0.00702 -0.47001 D36 1.58515 -0.00044 0.01969 -0.01138 0.00830 1.59345 D37 2.19290 -0.00015 -0.00497 0.00838 0.00340 2.19630 D38 0.06126 0.00087 -0.01243 0.00937 -0.00307 0.05819 D39 -2.02221 0.00079 -0.01252 0.00974 -0.00279 -2.02500 D40 -0.32709 -0.00001 0.00646 0.00779 0.01427 -0.31282 D41 2.86869 -0.00011 0.00667 0.00675 0.01343 2.88213 D42 -2.90560 0.00008 -0.00077 -0.00398 -0.00476 -2.91035 D43 0.29018 -0.00001 -0.00056 -0.00502 -0.00559 0.28459 D44 0.70459 0.00046 0.00282 -0.01398 -0.01117 0.69342 D45 -1.34052 -0.00049 0.00415 -0.01787 -0.01371 -1.35423 D46 2.77672 0.00073 0.00266 -0.01604 -0.01339 2.76333 D47 -2.54465 0.00037 -0.02274 -0.01314 -0.03588 -2.58053 D48 1.69343 -0.00058 -0.02141 -0.01703 -0.03842 1.65501 D49 -0.47252 0.00063 -0.02290 -0.01520 -0.03810 -0.51061 D50 -0.07023 -0.00069 -0.02271 -0.00216 -0.02497 -0.09520 D51 3.04548 -0.00067 -0.01833 -0.00287 -0.02129 3.02419 D52 -3.12195 -0.00028 -0.00135 -0.00251 -0.00386 -3.12581 D53 -0.00625 -0.00026 0.00304 -0.00322 -0.00018 -0.00643 D54 -3.05241 0.00015 0.01974 -0.00148 0.01816 -3.03425 D55 0.10243 -0.00021 0.01675 -0.00043 0.01624 0.11868 D56 0.00281 0.00050 -0.00072 -0.00045 -0.00117 0.00165 D57 -3.12552 0.00013 -0.00372 0.00060 -0.00308 -3.12861 D58 -3.12538 -0.00029 0.01485 0.00261 0.01760 -3.10778 D59 -0.04136 -0.00026 0.01469 0.00372 0.01854 -0.02282 D60 0.54566 0.00006 -0.02491 -0.02493 -0.04999 0.49567 D61 -2.65350 0.00009 -0.02507 -0.02382 -0.04905 -2.70256 D62 -3.12694 0.00006 -0.01136 -0.00660 -0.01807 3.13818 D63 0.04444 0.00002 -0.01647 -0.00582 -0.02237 0.02207 D64 -0.50320 -0.00018 0.02751 0.02133 0.04892 -0.45428 D65 2.66818 -0.00022 0.02241 0.02211 0.04461 2.71279 D66 3.11572 0.00039 -0.00358 0.00224 -0.00136 3.11437 D67 0.03450 0.00029 -0.00331 0.00092 -0.00240 0.03210 D68 3.11276 -0.00016 -0.00556 -0.00172 -0.00728 3.10549 D69 -0.02524 -0.00011 -0.00670 -0.00354 -0.01024 -0.03548 D70 -0.00586 0.00032 0.00384 -0.00588 -0.00204 -0.00790 D71 -3.11969 0.00023 -0.00489 -0.00392 -0.00881 -3.12850 D72 0.00181 -0.00051 -0.00188 0.00386 0.00197 0.00378 D73 3.12925 -0.00011 0.00131 0.00275 0.00402 3.13327 D74 0.90840 0.00156 0.00465 0.00466 0.00930 0.91771 D75 2.97146 0.00182 0.00808 0.00410 0.01217 2.98362 D76 -1.15460 0.00046 0.00934 0.00426 0.01358 -1.14102 D77 2.98697 0.00088 -0.00066 0.00624 0.00559 2.99256 D78 -1.23316 0.00115 0.00278 0.00568 0.00845 -1.22471 D79 0.92397 -0.00022 0.00404 0.00585 0.00986 0.93383 D80 -1.15894 -0.00053 0.00799 0.00551 0.01353 -1.14541 D81 0.90411 -0.00026 0.01142 0.00496 0.01640 0.92051 D82 3.06124 -0.00163 0.01268 0.00512 0.01781 3.07905 D83 0.69328 0.00044 -0.00963 0.00164 -0.00800 0.68528 D84 2.78505 -0.00096 -0.01064 0.00235 -0.00829 2.77676 D85 -1.35859 -0.00097 -0.01193 0.00257 -0.00936 -1.36795 D86 2.77397 0.00350 -0.01127 0.00765 -0.00362 2.77036 D87 -1.41744 0.00210 -0.01228 0.00837 -0.00391 -1.42135 D88 0.72211 0.00209 -0.01357 0.00859 -0.00498 0.71713 D89 -1.37024 0.00117 -0.01219 0.00657 -0.00562 -1.37586 D90 0.72153 -0.00023 -0.01319 0.00728 -0.00591 0.71561 D91 2.86108 -0.00023 -0.01449 0.00750 -0.00698 2.85410 D92 -1.60875 0.00069 0.00599 -0.00834 -0.00234 -1.61110 D93 0.37667 -0.00039 0.00591 -0.00786 -0.00196 0.37472 D94 2.48595 0.00080 0.00603 -0.00784 -0.00180 2.48415 D95 2.58337 -0.00223 0.00426 -0.00815 -0.00389 2.57947 D96 -1.71439 -0.00331 0.00418 -0.00768 -0.00351 -1.71790 D97 0.39489 -0.00212 0.00430 -0.00766 -0.00335 0.39153 D98 0.44604 -0.00002 0.00574 -0.00897 -0.00323 0.44281 D99 2.43146 -0.00110 0.00566 -0.00849 -0.00284 2.42862 D100 -1.74244 0.00009 0.00579 -0.00847 -0.00269 -1.74513 D101 1.41595 -0.00059 0.00078 0.00388 0.00467 1.42062 D102 -0.69373 0.00011 0.00108 0.00314 0.00422 -0.68951 D103 -2.83255 0.00013 0.00261 0.00273 0.00534 -2.82721 D104 -0.63508 -0.00043 0.00197 0.00357 0.00555 -0.62953 D105 -2.74477 0.00027 0.00227 0.00283 0.00510 -2.73966 D106 1.39961 0.00029 0.00380 0.00242 0.00623 1.40583 D107 -2.73534 -0.00081 0.00092 0.00360 0.00453 -2.73082 D108 1.43816 -0.00011 0.00122 0.00285 0.00408 1.44224 D109 -0.70066 -0.00008 0.00275 0.00245 0.00520 -0.69546 D110 0.00771 -0.00002 -0.00435 0.00573 0.00137 0.00908 D111 3.12507 0.00001 0.00329 0.00400 0.00729 3.13236 D112 3.12500 0.00005 -0.00019 0.00516 0.00494 3.12995 D113 -0.04081 0.00008 0.00745 0.00343 0.01085 -0.02996 D114 0.00152 0.00009 0.01293 -0.00256 0.01038 0.01190 D115 -3.11004 0.00001 0.00350 -0.00044 0.00305 -3.10698 D116 3.13939 0.00003 0.01411 -0.00068 0.01346 -3.13034 D117 0.02783 -0.00005 0.00468 0.00145 0.00613 0.03396 Item Value Threshold Converged? Maximum Force 0.006981 0.002500 NO RMS Force 0.001188 0.001667 YES Maximum Displacement 0.927902 0.010000 NO RMS Displacement 0.151579 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.942037 0.000000 3 P 2.875063 5.422696 0.000000 4 O 1.610576 1.630292 3.799999 0.000000 5 O 1.626177 4.071499 1.640345 2.489222 0.000000 6 O 3.646978 1.596393 5.833714 2.447550 4.815491 7 O 1.603186 3.610689 2.989482 2.475363 2.574763 8 O 3.123886 1.621438 5.965363 2.587135 4.591565 9 O 4.061468 6.474525 1.597941 4.866240 2.498108 10 O 3.517693 5.386924 1.598759 3.842806 2.519184 11 O 8.258128 6.281144 9.938249 7.175959 9.332447 12 O 5.431166 4.244022 7.087365 4.701307 6.577111 13 O 1.472493 3.400597 3.885720 2.613902 2.598207 14 O 4.011623 1.468955 6.250409 2.595568 4.804800 15 O 3.251192 6.042378 1.479125 4.521224 2.607210 16 O 7.452447 8.349545 8.604082 8.180309 8.621096 17 N 3.891085 4.373572 6.234408 4.471925 5.434707 18 N 6.522398 6.008849 8.029878 6.296224 7.760237 19 N 4.670886 4.497045 6.687213 4.745152 6.133049 20 N 5.485032 6.254959 7.155792 6.178753 6.833101 21 N 7.706406 7.825953 8.889466 7.882773 8.881739 22 C 5.003608 2.654718 7.265873 3.856109 6.253744 23 C 6.629232 5.547090 8.236546 6.050880 7.829305 24 C 5.820270 3.900750 7.692448 4.751906 6.955011 25 C 7.238757 5.200195 9.196105 6.216645 8.454658 26 C 7.357494 5.764660 9.306633 6.632023 8.680779 27 C 4.559326 4.989580 6.570573 5.049597 6.031195 28 C 5.758668 5.616306 7.412742 5.804072 7.091634 29 C 6.500998 7.183290 7.883094 7.098263 7.760515 30 C 6.593345 6.846578 7.993218 6.886992 7.857299 31 C 7.633754 7.370689 8.879278 7.548933 8.797995 32 H 2.169552 4.537896 2.845907 3.363883 2.826058 33 H 3.259783 2.188557 6.099220 2.939472 4.614343 34 H 4.091809 5.959497 2.148541 4.480508 3.303454 35 H 4.451506 7.055245 2.151267 5.468805 2.992067 36 H 8.407464 6.252535 10.048980 7.187429 9.392303 37 H 3.210626 3.392741 5.810372 3.588098 4.819094 38 H 4.065652 5.030833 6.223480 4.937570 5.487299 39 H 4.052467 3.568129 6.177467 3.878028 5.507183 40 H 5.579446 2.852356 7.850813 4.250557 6.727498 41 H 5.134624 2.968903 7.615838 4.230821 6.556687 42 H 7.342539 6.317376 8.669916 6.720493 8.405418 43 H 6.023778 4.102181 7.617288 4.808266 6.948006 44 H 7.574321 5.241956 9.741446 6.480211 8.843821 45 H 8.424302 6.845626 10.310109 7.718654 9.740000 46 H 7.070286 5.502453 9.241655 6.455377 8.509557 47 H 8.475997 8.069574 9.599213 8.277850 9.572956 6 7 8 9 10 6 O 0.000000 7 O 3.614734 0.000000 8 O 2.473262 3.734453 0.000000 9 O 7.093828 4.522162 7.089557 0.000000 10 O 5.487744 3.323453 6.269440 2.500863 0.000000 11 O 4.813041 7.631225 6.780297 11.293931 9.128860 12 O 2.684203 4.572969 4.602968 8.558685 6.496824 13 O 4.376740 2.635086 2.921592 4.840224 4.848537 14 O 2.650344 4.930865 2.629340 7.043227 6.144723 15 O 6.304039 2.870247 6.263283 2.630693 2.634544 16 O 7.653599 6.207609 7.519245 10.095350 8.946136 17 N 4.367180 3.506128 3.160809 7.609964 6.821881 18 N 4.643846 5.316408 5.854188 9.610619 7.647726 19 N 3.650176 3.712268 3.871085 8.234268 6.749171 20 N 5.786941 4.486788 5.290092 8.642840 7.616079 21 N 6.633007 6.316210 7.427690 10.480496 8.691724 22 C 1.454794 4.873666 3.092730 8.547420 6.878633 23 C 4.025946 5.620252 5.662684 9.759076 7.672339 24 C 2.376066 5.320849 4.446266 9.049854 7.063359 25 C 3.785709 6.696475 5.496247 10.580330 8.580658 26 C 4.342593 6.584144 5.726266 10.795058 8.819233 27 C 4.538382 3.696565 4.041711 8.068225 6.949692 28 C 4.512092 4.563508 5.175867 9.001744 7.297589 29 C 6.451273 5.277898 6.388571 9.417743 8.155682 30 C 5.832559 5.285626 6.287026 9.580846 7.982579 31 C 6.015006 6.294103 7.175197 10.468531 8.484939 32 H 4.561277 0.976880 4.492785 4.375446 3.451757 33 H 3.364372 4.178065 0.974327 7.071837 6.592046 34 H 5.836436 3.517881 6.779187 3.119735 0.971796 35 H 7.744814 4.932619 7.493318 0.972176 3.342180 36 H 4.874616 7.917287 6.926151 11.322125 9.171382 37 H 3.559551 3.109685 2.171425 7.143203 6.336317 38 H 5.216846 3.789687 3.778173 7.511780 7.022439 39 H 2.644288 3.229830 3.176434 7.694863 6.133087 40 H 2.095001 5.687464 3.466809 9.011265 7.428460 41 H 2.080502 4.988613 2.792760 8.943376 7.423253 42 H 4.742110 6.260881 6.610647 10.169262 7.936219 43 H 2.642722 5.582998 4.991903 8.886601 6.796603 44 H 4.045058 7.227826 5.433478 11.075836 9.212466 45 H 5.421506 7.591676 6.778754 11.813054 9.783824 46 H 4.262539 6.386385 5.173522 10.733640 8.938609 47 H 6.620320 7.131357 8.007550 11.169580 9.060428 11 12 13 14 15 11 O 0.000000 12 O 3.155446 0.000000 13 O 9.018094 6.241174 0.000000 14 O 6.759093 5.290180 4.360900 0.000000 15 O 10.220336 7.186831 3.992968 7.089597 0.000000 16 O 8.861093 6.450159 7.439499 9.788498 7.559980 17 N 7.632913 4.918360 3.431804 5.696988 5.764242 18 N 4.328535 2.330544 7.110022 7.245466 7.695416 19 N 5.674767 2.940539 4.909257 5.880321 6.304144 20 N 7.932773 5.244497 5.323092 7.670884 6.320571 21 N 6.369416 4.532075 8.141138 9.174123 8.198504 22 C 3.741333 2.410122 5.540589 3.324386 7.655543 23 C 2.916028 1.431750 7.328075 6.594804 8.158039 24 C 2.461820 1.434983 6.570494 4.611018 8.010002 25 C 1.421860 2.392326 7.852602 5.784385 9.428508 26 C 2.369070 2.343798 7.869659 6.622739 9.296678 27 C 7.052802 4.302520 4.458261 6.394722 5.975655 28 C 5.382985 2.897484 6.151363 6.970106 6.935988 29 C 7.802890 5.305937 6.547183 8.614638 6.986685 30 C 6.495604 4.189614 6.889553 8.240346 7.283520 31 C 5.146785 3.616328 8.214146 8.628734 8.388210 32 H 8.390382 5.269525 2.909914 5.847813 2.257193 33 H 7.703730 5.575484 2.679071 2.825190 6.421033 34 H 9.098958 6.440656 5.419666 6.830574 2.683664 35 H 12.033270 9.205563 4.982070 7.659286 2.707471 36 H 0.970184 3.663843 9.210862 6.533429 10.465779 37 H 7.271541 4.593271 2.799846 4.695681 5.575707 38 H 8.635598 5.867874 3.351883 6.307814 5.611026 39 H 5.224658 2.349879 4.457022 4.946458 6.008567 40 H 3.930142 3.362310 6.067970 3.001662 8.388866 41 H 4.159591 2.741168 5.412345 3.764009 7.845967 42 H 2.740417 2.080470 8.171390 7.295108 8.620626 43 H 2.538950 2.062561 6.943230 4.613034 8.090615 44 H 2.086528 3.281428 8.043880 5.630847 10.028110 45 H 2.499739 3.304120 8.924862 7.659395 10.252360 46 H 3.315696 2.742696 7.387783 6.410199 9.165029 47 H 4.965297 4.034501 9.146424 9.253058 9.168868 16 17 18 19 20 16 O 0.000000 17 N 4.605747 0.000000 18 N 4.598749 4.801632 0.000000 19 N 4.087902 2.329144 2.483469 0.000000 20 N 2.297136 2.308674 4.086549 2.393811 0.000000 21 N 3.063814 5.453891 2.253332 3.577772 3.763614 22 C 7.824267 4.819680 4.349036 3.764225 6.071461 23 C 6.008031 5.415267 1.443837 3.158579 5.224287 24 C 7.676533 5.554645 3.549221 3.892857 6.284447 25 C 8.001991 6.348432 3.697905 4.540988 6.836720 26 C 6.725860 5.772974 2.538125 3.743771 5.818680 27 C 3.480049 1.368428 3.666301 1.396827 1.298341 28 C 3.594299 3.562433 1.374348 1.376835 2.727179 29 C 1.220183 3.628151 3.607351 2.868530 1.411806 30 C 2.383897 4.092316 2.215201 2.427278 2.418268 31 C 4.271684 5.741729 1.396478 3.548108 4.492898 32 H 5.861430 3.664450 5.670933 4.062897 4.315256 33 H 8.042125 3.494008 6.760394 4.648648 5.760785 34 H 8.595553 6.990775 7.383993 6.711438 7.488784 35 H 10.176375 7.773379 10.110281 8.605068 8.763512 36 H 9.688973 8.142689 5.159318 6.313005 8.638684 37 H 5.493908 1.009496 4.961670 2.526081 3.213225 38 H 4.653168 1.009382 5.640935 3.219315 2.466282 39 H 5.038642 2.571242 2.771244 1.012601 3.265346 40 H 8.883805 5.676034 5.360731 4.820350 7.085642 41 H 7.247368 4.155094 4.153153 3.243910 5.435291 42 H 6.592702 6.419396 2.053061 4.135869 6.074036 43 H 8.498902 6.376531 4.297463 4.774584 7.144200 44 H 8.593633 6.572747 4.552145 5.036645 7.287322 45 H 7.075146 6.658532 3.023328 4.595194 6.461164 46 H 6.269821 5.036810 2.695957 3.229683 5.190088 47 H 5.193558 6.783652 2.158917 4.538857 5.571873 21 22 23 24 25 21 N 0.000000 22 C 6.487424 0.000000 23 C 3.629473 3.465359 0.000000 24 C 5.799300 1.522464 2.346411 0.000000 25 C 5.849937 2.565192 2.366647 1.550087 0.000000 26 C 4.501244 3.304114 1.535071 2.395850 1.529356 27 C 4.092403 4.842633 4.527453 5.205073 5.874089 28 C 2.258731 4.448755 2.547355 4.097934 4.483769 29 C 2.594260 6.605938 4.960100 6.498870 6.881025 30 C 1.384729 5.820434 3.629163 5.437059 5.704949 31 C 1.303567 5.728589 2.527547 4.824198 4.772886 32 H 6.331415 5.767069 6.176982 6.149307 7.469137 33 H 8.225840 3.994464 6.623560 5.393407 6.411947 34 H 8.266472 7.158542 7.499346 7.161440 8.628589 35 H 10.833298 9.191109 10.362632 9.747868 11.259676 36 H 7.259318 3.833475 3.719696 2.699479 1.962473 37 H 5.978379 4.128531 5.320291 5.042948 5.970104 38 H 6.020338 5.772480 6.355951 6.538433 7.357275 39 H 4.307000 2.900418 3.006875 3.159301 4.067733 40 H 7.527447 1.095101 4.353089 2.168780 2.907337 41 H 6.140746 1.094654 3.503394 2.184179 2.790453 42 H 3.900231 4.224908 1.096599 2.865936 2.755602 43 H 6.523694 2.142255 3.044193 1.097021 2.195485 44 H 6.641900 2.631702 3.340927 2.211519 1.099725 45 H 4.632469 4.338008 2.208126 3.356358 2.184569 46 H 4.471224 3.220667 2.167404 2.811562 2.179997 47 H 2.130788 6.235276 2.803547 5.127530 4.890725 26 27 28 29 30 26 C 0.000000 27 C 5.050571 0.000000 28 C 3.380523 2.334680 0.000000 29 C 5.672799 2.379289 2.460124 0.000000 30 C 4.444874 2.725476 1.376364 1.470045 0.000000 31 C 3.483788 4.458705 2.192847 3.582950 2.136319 32 H 7.213723 3.785845 4.807111 5.076455 5.288524 33 H 6.649275 4.590205 5.995185 6.968744 7.024118 34 H 8.758577 6.938889 7.089876 7.874772 7.664634 35 H 11.392800 8.286102 9.398905 9.579507 9.883640 36 H 3.226087 7.679956 6.152854 8.599279 7.325948 37 H 5.634884 2.076476 3.886116 4.444362 4.676449 38 H 6.756747 2.013366 4.337291 3.873931 4.636540 39 H 3.604915 2.106044 2.065236 3.825605 3.294634 40 H 3.968310 5.836639 5.520638 7.665543 6.889271 41 H 3.122357 4.216182 4.045451 6.038018 5.365553 42 H 2.173296 5.476435 3.354207 5.642863 4.227433 43 H 3.275283 6.066375 4.940091 7.337729 6.248589 44 H 2.201440 6.269120 5.166830 7.460454 6.392875 45 H 1.091714 5.842983 4.010679 6.132226 4.845625 46 H 1.094987 4.400826 3.102073 5.196129 4.157596 47 H 3.679929 5.522719 3.221619 4.612682 3.193979 31 32 33 34 35 31 C 0.000000 32 H 6.488138 0.000000 33 H 8.054512 4.842919 0.000000 34 H 8.089128 3.505365 7.183766 0.000000 35 H 10.927910 4.634349 7.391594 3.845910 0.000000 36 H 6.039435 8.734151 7.815621 9.204129 12.102923 37 H 6.069281 3.500704 2.553082 6.615739 7.383013 38 H 6.465756 3.728571 3.892039 7.199659 7.548616 39 H 4.034703 3.798973 4.045893 6.183349 8.146212 40 H 6.718632 6.619261 4.227622 7.796568 9.685021 41 H 5.517765 5.802416 3.671473 7.690387 9.499666 42 H 2.639736 6.791119 7.580866 7.674616 10.818329 43 H 5.484237 6.444533 5.903300 6.902875 9.658766 44 H 5.646027 8.037343 6.271766 9.352612 11.739618 45 H 3.575287 8.175887 7.686022 9.667450 12.410856 46 H 3.710430 6.987646 6.041076 8.936745 11.264536 47 H 1.082241 7.358270 8.918646 8.617938 11.677423 36 37 38 39 40 36 H 0.000000 37 H 7.678788 0.000000 38 H 9.144066 1.718774 0.000000 39 H 5.745388 2.355264 3.519883 0.000000 40 H 3.779560 4.908305 6.594482 3.964469 0.000000 41 H 4.421596 3.553653 5.124462 2.551321 1.790073 42 H 3.539516 6.325342 7.334798 3.978454 5.009248 43 H 2.449962 5.793014 7.327630 3.971155 2.445990 44 H 2.325901 6.138273 7.574477 4.554410 2.641945 45 H 3.433000 6.607738 7.617539 4.595169 4.899539 46 H 4.078086 4.953396 6.008192 3.212532 3.923775 47 H 5.865054 7.056613 7.531196 4.915478 7.152375 41 42 43 44 45 41 H 0.000000 42 H 4.441357 0.000000 43 H 3.071678 3.235236 0.000000 44 H 2.694282 3.825161 2.827298 0.000000 45 H 4.140701 2.452283 4.100333 2.713047 0.000000 46 H 2.682525 3.062499 3.851664 2.450927 1.783044 47 H 6.132176 2.498887 5.662580 5.814414 3.518139 46 47 46 H 0.000000 47 H 4.147930 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.784494 -0.058928 0.636730 2 15 0 -1.131939 -2.446675 1.109286 3 15 0 -4.549099 0.929604 -1.406542 4 8 0 -2.230061 -1.537256 0.318757 5 8 0 -4.195280 -0.090245 -0.171450 6 8 0 0.115187 -2.214324 0.140182 7 8 0 -1.792283 0.830684 -0.254510 8 8 0 -0.679067 -1.560372 2.389301 9 8 0 -6.126043 0.708847 -1.540446 10 8 0 -3.968337 0.140309 -2.669776 11 8 0 4.398241 -3.385182 -1.717211 12 8 0 2.214693 -1.174108 -1.169388 13 8 0 -2.921911 0.283115 2.062338 14 8 0 -1.590149 -3.814287 1.387688 15 8 0 -4.070692 2.310768 -1.179994 16 8 0 2.733581 4.947527 0.795525 17 7 0 0.273970 1.450944 2.509329 18 7 0 3.469727 0.783297 -1.011617 19 7 0 1.767972 0.975315 0.786933 20 7 0 1.513987 3.195766 1.644499 21 7 0 4.102584 2.944975 -1.075991 22 6 0 1.424349 -2.759340 0.464958 23 6 0 3.536530 -0.634479 -1.276412 24 6 0 2.281024 -2.552672 -0.776530 25 6 0 3.780008 -2.871804 -0.544216 26 6 0 4.372159 -1.481865 -0.306822 27 6 0 1.194445 1.937574 1.621348 28 6 0 2.724032 1.460702 -0.076794 29 6 0 2.478741 3.754379 0.778243 30 6 0 3.119381 2.778504 -0.115223 31 6 0 4.289624 1.758707 -1.583013 32 1 0 -2.068534 1.766985 -0.290847 33 1 0 -1.327555 -1.594637 3.115663 34 1 0 -3.550497 0.750273 -3.300443 35 1 0 -6.621042 1.407394 -1.079865 36 1 0 4.037658 -4.267141 -1.899926 37 1 0 -0.151659 0.545956 2.371784 38 1 0 -0.290566 2.153630 2.963624 39 1 0 1.261969 0.135727 0.533133 40 1 0 1.332084 -3.824531 0.701811 41 1 0 1.820006 -2.221936 1.332668 42 1 0 3.908845 -0.752789 -2.301065 43 1 0 1.872123 -3.163943 -1.590534 44 1 0 3.930126 -3.548510 0.309557 45 1 0 5.442357 -1.454628 -0.520768 46 1 0 4.200936 -1.147724 0.721783 47 1 0 4.984277 1.501725 -2.372102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1554414 0.0862849 0.0688585 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4202.3175158026 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65722068 A.U. after 13 cycles Convg = 0.8649D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006873441 RMS 0.001051445 Step number 26 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00379 0.00612 0.00702 0.01067 Eigenvalues --- 0.01385 0.01777 0.02055 0.02304 0.02320 Eigenvalues --- 0.02387 0.02582 0.02791 0.02986 0.03026 Eigenvalues --- 0.03110 0.03369 0.03516 0.03673 0.03853 Eigenvalues --- 0.04257 0.04486 0.04806 0.05089 0.05245 Eigenvalues --- 0.05336 0.05453 0.05488 0.05517 0.05543 Eigenvalues --- 0.05678 0.05748 0.05859 0.06080 0.06312 Eigenvalues --- 0.06406 0.07011 0.07437 0.07699 0.08439 Eigenvalues --- 0.09355 0.11363 0.11609 0.11855 0.12123 Eigenvalues --- 0.13805 0.13819 0.14077 0.14453 0.14750 Eigenvalues --- 0.14879 0.15329 0.15589 0.15844 0.16001 Eigenvalues --- 0.16010 0.16035 0.16068 0.16219 0.16425 Eigenvalues --- 0.16891 0.17245 0.18008 0.18487 0.19985 Eigenvalues --- 0.20320 0.20777 0.21463 0.21665 0.21768 Eigenvalues --- 0.21921 0.23383 0.23573 0.23885 0.24135 Eigenvalues --- 0.24918 0.24953 0.25018 0.25061 0.25177 Eigenvalues --- 0.25620 0.25775 0.27531 0.27652 0.28330 Eigenvalues --- 0.33899 0.34061 0.34202 0.34275 0.34283 Eigenvalues --- 0.34352 0.34420 0.34485 0.37384 0.38632 Eigenvalues --- 0.39644 0.40379 0.41626 0.44055 0.45014 Eigenvalues --- 0.46389 0.48174 0.51051 0.51294 0.51895 Eigenvalues --- 0.54498 0.55920 0.56841 0.59542 0.60799 Eigenvalues --- 0.60941 0.61688 0.63042 0.65083 0.67026 Eigenvalues --- 0.73930 0.76781 0.76852 0.77648 0.78302 Eigenvalues --- 0.85527 0.91327 0.93040 0.94228 0.95702 Eigenvalues --- 0.95916 0.97804 0.98412 0.99917 1.00070 Eigenvalues --- 1.00188 1.03946 1.07196 3.73881 32.52031 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.910 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.30661 -0.30661 Cosine: 0.910 > 0.500 Length: 1.099 GDIIS step was calculated using 2 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.10305767 RMS(Int)= 0.00411289 Iteration 2 RMS(Cart)= 0.01060199 RMS(Int)= 0.00007524 Iteration 3 RMS(Cart)= 0.00010336 RMS(Int)= 0.00006051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04355 0.00240 -0.00463 -0.00527 -0.00990 3.03365 R2 3.07303 0.00088 0.00426 0.00689 0.01115 3.08418 R3 3.02958 -0.00101 -0.00095 -0.00250 -0.00345 3.02613 R4 2.78261 0.00089 0.00029 0.00073 0.00102 2.78363 R5 3.08080 0.00108 -0.00126 -0.00195 -0.00321 3.07760 R6 3.01675 0.00068 -0.00144 -0.00235 -0.00379 3.01296 R7 3.06407 -0.00173 0.00036 0.00069 0.00104 3.06512 R8 2.77592 0.00055 -0.00001 -0.00000 -0.00001 2.77591 R9 3.09980 -0.00148 0.00039 0.00050 0.00089 3.10069 R10 3.01967 -0.00029 -0.00173 -0.00205 -0.00378 3.01589 R11 3.02122 -0.00047 -0.00064 -0.00136 -0.00200 3.01922 R12 2.79514 0.00151 0.00150 0.00277 0.00427 2.79941 R13 2.74916 -0.00291 0.00165 0.00085 0.00250 2.75166 R14 1.84604 0.00289 0.00060 0.00334 0.00394 1.84997 R15 1.84121 0.00036 -0.00004 0.00008 0.00003 1.84124 R16 1.83715 0.00065 -0.00018 0.00004 -0.00014 1.83701 R17 1.83643 0.00057 -0.00007 -0.00003 -0.00010 1.83632 R18 2.68693 -0.00044 0.00015 -0.00038 -0.00022 2.68670 R19 1.83338 -0.00003 -0.00001 0.00005 0.00004 1.83342 R20 2.70562 0.00100 -0.00022 -0.00150 -0.00173 2.70389 R21 2.71172 0.00110 0.00035 -0.00002 0.00033 2.71205 R22 2.30581 -0.00021 0.00024 0.00017 0.00040 2.30622 R23 2.58595 0.00028 0.00035 0.00127 0.00162 2.58757 R24 1.90767 0.00087 -0.00002 0.00040 0.00038 1.90805 R25 1.90746 0.00031 -0.00012 0.00012 -0.00001 1.90745 R26 2.72846 0.00067 0.00053 0.00065 0.00118 2.72964 R27 2.59714 0.00095 -0.00017 0.00041 0.00027 2.59741 R28 2.63896 0.00036 0.00031 0.00017 0.00050 2.63946 R29 2.63962 0.00253 -0.00186 -0.00059 -0.00239 2.63723 R30 2.60184 0.00099 -0.00070 0.00084 0.00020 2.60205 R31 1.91354 0.00072 -0.00060 0.00000 -0.00059 1.91294 R32 2.45351 -0.00078 0.00020 -0.00007 0.00013 2.45364 R33 2.66793 0.00033 -0.00127 -0.00117 -0.00250 2.66543 R34 2.61676 -0.00010 -0.00023 -0.00016 -0.00042 2.61634 R35 2.46338 -0.00100 0.00001 -0.00018 -0.00019 2.46319 R36 2.87704 0.00100 -0.00018 -0.00048 -0.00066 2.87638 R37 2.06944 0.00008 -0.00000 -0.00001 -0.00002 2.06942 R38 2.06860 0.00019 -0.00035 -0.00047 -0.00082 2.06777 R39 2.90086 0.00005 0.00012 -0.00004 0.00008 2.90095 R40 2.07227 0.00006 0.00000 -0.00003 -0.00002 2.07225 R41 2.92924 0.00030 -0.00052 -0.00048 -0.00100 2.92824 R42 2.07307 0.00012 -0.00005 -0.00012 -0.00017 2.07290 R43 2.89006 -0.00109 0.00005 -0.00050 -0.00045 2.88961 R44 2.07818 0.00008 -0.00004 0.00002 -0.00002 2.07816 R45 2.06304 0.00002 0.00003 0.00003 0.00006 2.06310 R46 2.06923 -0.00001 -0.00005 0.00002 -0.00003 2.06920 R47 2.60095 0.00062 0.00022 0.00061 0.00084 2.60179 R48 2.77798 0.00007 0.00030 0.00024 0.00049 2.77848 R49 2.04514 0.00019 -0.00001 -0.00000 -0.00001 2.04513 A1 1.75469 -0.00086 -0.00089 -0.00778 -0.00868 1.74601 A2 1.75843 -0.00015 0.00145 0.00427 0.00572 1.76415 A3 2.02248 -0.00084 -0.00041 -0.00064 -0.00107 2.02141 A4 1.84557 0.00074 -0.00134 0.00391 0.00258 1.84815 A5 1.98741 -0.00020 0.00133 0.00014 0.00146 1.98887 A6 2.05678 0.00111 -0.00030 -0.00032 -0.00063 2.05615 A7 1.72203 0.00157 -0.00176 -0.00407 -0.00584 1.71619 A8 1.84005 -0.00042 0.00062 -0.00040 0.00023 1.84027 A9 1.98355 -0.00072 0.00025 0.00024 0.00049 1.98404 A10 1.75328 0.00002 -0.00036 0.00250 0.00214 1.75543 A11 2.08776 -0.00104 0.00128 0.00070 0.00197 2.08973 A12 2.03355 0.00076 -0.00028 0.00050 0.00021 2.03376 A13 1.76203 0.00096 0.00061 0.00626 0.00686 1.76889 A14 1.78199 -0.00013 0.00329 0.00303 0.00632 1.78831 A15 1.97737 -0.00023 -0.00258 -0.00189 -0.00448 1.97289 A16 1.79678 -0.00042 0.00022 -0.00235 -0.00215 1.79464 A17 2.04995 0.00041 0.00128 0.00267 0.00394 2.05389 A18 2.05389 -0.00046 -0.00207 -0.00606 -0.00812 2.04577 A19 2.27597 -0.00154 0.00114 0.00123 0.00236 2.27833 A20 2.15239 0.00359 -0.01496 -0.00408 -0.01904 2.13335 A21 2.10943 -0.00388 0.00236 0.00252 0.00488 2.11430 A22 1.95790 -0.00052 -0.00328 -0.01184 -0.01512 1.94279 A23 1.96427 0.00046 -0.00034 -0.00089 -0.00124 1.96304 A24 1.94283 0.00035 -0.00011 0.00222 0.00211 1.94494 A25 1.93809 0.00045 -0.00066 0.00031 -0.00036 1.93773 A26 1.89863 0.00005 -0.00021 -0.00022 -0.00044 1.89819 A27 1.91758 -0.00057 0.00049 0.00162 0.00207 1.91964 A28 2.11063 0.00081 0.00058 0.00204 0.00261 2.11323 A29 2.00501 -0.00059 0.00102 -0.00277 -0.00176 2.00325 A30 2.03711 -0.00030 0.00130 -0.00224 -0.00096 2.03615 A31 2.25731 0.00323 0.00157 0.00176 0.00314 2.26045 A32 2.19403 -0.00297 -0.00201 -0.00373 -0.00589 2.18815 A33 1.82616 -0.00026 -0.00015 -0.00011 -0.00031 1.82585 A34 2.00093 -0.00066 0.00158 0.00086 0.00215 2.00309 A35 2.11266 0.00027 0.00443 0.00274 0.00662 2.11928 A36 2.07380 0.00011 0.00353 0.00400 0.00696 2.08077 A37 2.14204 0.00020 -0.00006 0.00056 0.00047 2.14251 A38 1.83624 -0.00012 0.00007 -0.00025 -0.00020 1.83605 A39 1.84779 0.00687 -0.00214 -0.00157 -0.00371 1.84408 A40 1.91438 -0.00264 -0.00003 0.00023 0.00020 1.91458 A41 1.89474 -0.00148 -0.00075 -0.00090 -0.00165 1.89308 A42 1.93458 -0.00226 0.00031 0.00094 0.00124 1.93582 A43 1.95667 -0.00112 0.00170 0.00086 0.00254 1.95921 A44 1.91403 0.00072 0.00078 0.00035 0.00111 1.91514 A45 1.88986 0.00201 0.00131 0.00036 0.00169 1.89155 A46 1.82069 -0.00004 0.00030 0.00143 0.00171 1.82240 A47 1.92052 -0.00032 -0.00102 0.00063 -0.00039 1.92013 A48 2.03913 -0.00149 -0.00092 -0.00205 -0.00297 2.03617 A49 1.86817 -0.00061 -0.00032 -0.00184 -0.00216 1.86601 A50 1.92390 0.00053 0.00062 0.00168 0.00229 1.92619 A51 1.90461 0.00276 -0.00053 0.00043 -0.00010 1.90450 A52 1.85826 -0.00025 0.00005 -0.00072 -0.00068 1.85757 A53 1.89118 -0.00041 -0.00026 -0.00043 -0.00069 1.89049 A54 1.97575 -0.00225 0.00188 0.00034 0.00223 1.97798 A55 1.89621 -0.00005 -0.00121 0.00001 -0.00120 1.89501 A56 1.93578 0.00033 0.00002 0.00032 0.00034 1.93613 A57 1.95106 -0.00003 -0.00043 -0.00097 -0.00140 1.94967 A58 1.86278 -0.00085 0.00007 0.00078 0.00085 1.86363 A59 1.93793 0.00012 0.00004 0.00018 0.00022 1.93815 A60 1.78296 0.00048 0.00040 -0.00026 0.00013 1.78310 A61 1.95524 -0.00025 0.00015 0.00076 0.00091 1.95615 A62 1.96696 0.00053 -0.00023 -0.00055 -0.00077 1.96619 A63 1.76490 0.00009 0.00070 0.00054 0.00122 1.76612 A64 1.97804 -0.00010 -0.00007 -0.00027 -0.00033 1.97771 A65 1.91746 0.00009 -0.00019 0.00009 -0.00009 1.91737 A66 1.95176 -0.00078 -0.00041 -0.00029 -0.00069 1.95107 A67 1.94186 0.00072 0.00012 0.00020 0.00032 1.94218 A68 1.90685 0.00001 -0.00011 -0.00022 -0.00033 1.90652 A69 2.00297 0.00100 0.00051 0.00307 0.00353 2.00649 A70 2.09277 -0.00127 -0.00005 -0.00257 -0.00267 2.09010 A71 2.18607 0.00028 -0.00044 -0.00045 -0.00080 2.18528 A72 2.25197 0.00098 0.00106 0.00168 0.00265 2.25462 A73 1.87243 -0.00065 0.00014 -0.00038 -0.00024 1.87218 A74 2.15857 -0.00033 -0.00118 -0.00118 -0.00228 2.15629 A75 2.11874 -0.00004 0.00047 0.00037 0.00088 2.11962 A76 2.17332 0.00015 -0.00067 -0.00023 -0.00086 2.17246 A77 1.99112 -0.00011 0.00020 -0.00014 -0.00002 1.99111 A78 1.91604 0.00043 -0.00006 0.00037 0.00032 1.91636 A79 2.28012 -0.00105 0.00009 -0.00065 -0.00057 2.27955 A80 2.08684 0.00062 0.00002 0.00031 0.00031 2.08716 A81 1.97386 0.00059 0.00001 0.00042 0.00046 1.97432 A82 2.10520 -0.00034 -0.00007 -0.00058 -0.00067 2.10453 A83 2.20406 -0.00025 0.00007 0.00014 0.00019 2.20425 D1 -2.76458 -0.00006 0.03470 0.04621 0.08089 -2.68369 D2 1.62606 -0.00058 0.03596 0.04304 0.07900 1.70507 D3 -0.61414 -0.00137 0.03549 0.04057 0.07607 -0.53807 D4 -2.07354 0.00026 -0.07885 -0.07202 -0.15087 -2.22441 D5 -0.25052 0.00000 -0.07796 -0.06905 -0.14701 -0.39753 D6 2.03502 0.00195 -0.07846 -0.06613 -0.14459 1.89043 D7 2.99020 -0.00047 -0.02403 -0.02777 -0.05180 2.93840 D8 1.16992 0.00031 -0.02321 -0.02191 -0.04512 1.12480 D9 -1.07525 -0.00096 -0.02359 -0.02537 -0.04896 -1.12421 D10 -1.78162 -0.00124 -0.03318 -0.03648 -0.06967 -1.85128 D11 0.02381 -0.00080 -0.03399 -0.03522 -0.06921 -0.04540 D12 2.27153 -0.00064 -0.03368 -0.03472 -0.06841 2.20312 D13 3.06458 0.00042 -0.01019 -0.01762 -0.02781 3.03677 D14 1.18725 0.00047 -0.01033 -0.01677 -0.02709 1.16016 D15 -1.06137 0.00016 -0.01053 -0.02012 -0.03065 -1.09202 D16 1.37960 -0.00124 0.00012 -0.01377 -0.01365 1.36595 D17 -3.12137 0.00034 -0.00172 -0.01741 -0.01913 -3.14050 D18 -0.83809 -0.00049 -0.00053 -0.01411 -0.01465 -0.85273 D19 -2.89750 0.00164 0.06143 0.12018 0.18163 -2.71587 D20 1.53638 0.00185 0.06018 0.12012 0.18027 1.71665 D21 -0.68992 0.00266 0.06197 0.12664 0.18860 -0.50131 D22 1.71425 -0.00037 0.01683 0.00441 0.02126 1.73551 D23 -2.73138 -0.00033 0.02055 0.00883 0.02938 -2.70200 D24 -0.44431 -0.00103 0.01891 0.00055 0.01943 -0.42488 D25 -2.46381 0.00047 0.04072 0.04730 0.08802 -2.37579 D26 1.99719 -0.00039 0.03906 0.04041 0.07948 2.07666 D27 -0.28751 -0.00022 0.03869 0.04346 0.08214 -0.20538 D28 2.97374 -0.00180 0.00050 -0.01643 -0.01594 2.95780 D29 0.88558 -0.00166 0.00137 -0.01677 -0.01539 0.87018 D30 -1.20555 -0.00008 0.00090 -0.01678 -0.01587 -1.22142 D31 -1.19824 0.00026 -0.00486 -0.00271 -0.00757 -1.20582 D32 -3.13403 0.00016 -0.00517 -0.00237 -0.00753 -3.14156 D33 0.99922 -0.00001 -0.00496 -0.00231 -0.00727 0.99196 D34 -2.65334 0.00010 0.00235 0.01180 0.01415 -2.63919 D35 -0.47001 -0.00060 0.00215 0.01040 0.01256 -0.45745 D36 1.59345 -0.00015 0.00255 0.01345 0.01599 1.60945 D37 2.19630 -0.00060 0.00104 -0.01085 -0.00982 2.18648 D38 0.05819 0.00068 -0.00094 -0.01108 -0.01203 0.04615 D39 -2.02500 0.00065 -0.00086 -0.01085 -0.01171 -2.03671 D40 -0.31282 -0.00011 0.00438 0.00162 0.00601 -0.30681 D41 2.88213 -0.00018 0.00412 0.00081 0.00493 2.88705 D42 -2.91035 0.00016 -0.00146 0.00808 0.00662 -2.90373 D43 0.28459 0.00009 -0.00172 0.00726 0.00554 0.29013 D44 0.69342 0.00037 -0.00343 0.01303 0.00959 0.70301 D45 -1.35423 -0.00013 -0.00420 0.01223 0.00802 -1.34621 D46 2.76333 0.00073 -0.00411 0.01297 0.00885 2.77218 D47 -2.58053 0.00029 -0.01100 -0.01116 -0.02216 -2.60269 D48 1.65501 -0.00020 -0.01178 -0.01197 -0.02373 1.63128 D49 -0.51061 0.00065 -0.01168 -0.01123 -0.02291 -0.53352 D50 -0.09520 -0.00047 -0.00766 -0.02197 -0.02974 -0.12493 D51 3.02419 -0.00040 -0.00653 -0.01556 -0.02219 3.00200 D52 -3.12581 -0.00018 -0.00118 -0.00142 -0.00261 -3.12842 D53 -0.00643 -0.00011 -0.00006 0.00499 0.00494 -0.00149 D54 -3.03425 0.00017 0.00557 0.01524 0.02069 -3.01357 D55 0.11868 -0.00012 0.00498 0.01710 0.02200 0.14067 D56 0.00165 0.00040 -0.00036 -0.00389 -0.00424 -0.00260 D57 -3.12861 0.00011 -0.00095 -0.00203 -0.00293 -3.13154 D58 -3.10778 -0.00041 0.00540 0.00807 0.01352 -3.09426 D59 -0.02282 -0.00039 0.00569 0.00887 0.01462 -0.00821 D60 0.49567 0.00023 -0.01533 -0.01013 -0.02552 0.47015 D61 -2.70256 0.00026 -0.01504 -0.00932 -0.02442 -2.72698 D62 3.13818 0.00031 -0.00554 -0.00270 -0.00828 3.12990 D63 0.02207 0.00024 -0.00686 -0.01007 -0.01696 0.00511 D64 -0.45428 -0.00027 0.01500 0.01473 0.02977 -0.42451 D65 2.71279 -0.00034 0.01368 0.00736 0.02109 2.73388 D66 3.11437 0.00040 -0.00042 0.00128 0.00086 3.11523 D67 0.03210 0.00030 -0.00074 0.00027 -0.00047 0.03163 D68 3.10549 -0.00010 -0.00223 -0.00925 -0.01147 3.09402 D69 -0.03548 -0.00005 -0.00314 -0.00791 -0.01105 -0.04653 D70 -0.00790 0.00041 -0.00063 0.00222 0.00160 -0.00630 D71 -3.12850 0.00032 -0.00270 0.00071 -0.00200 -3.13050 D72 0.00378 -0.00050 0.00061 0.00108 0.00168 0.00546 D73 3.13327 -0.00019 0.00123 -0.00091 0.00027 3.13355 D74 0.91771 0.00135 0.00285 0.00120 0.00406 0.92177 D75 2.98362 0.00149 0.00373 0.00081 0.00453 2.98816 D76 -1.14102 0.00032 0.00416 0.00147 0.00563 -1.13539 D77 2.99256 0.00105 0.00171 0.00105 0.00277 2.99533 D78 -1.22471 0.00119 0.00259 0.00065 0.00324 -1.22147 D79 0.93383 0.00002 0.00302 0.00132 0.00434 0.93817 D80 -1.14541 -0.00047 0.00415 0.00280 0.00696 -1.13845 D81 0.92051 -0.00034 0.00503 0.00240 0.00743 0.92794 D82 3.07905 -0.00151 0.00546 0.00306 0.00853 3.08757 D83 0.68528 0.00054 -0.00245 -0.00540 -0.00785 0.67743 D84 2.77676 -0.00037 -0.00254 -0.00554 -0.00808 2.76868 D85 -1.36795 -0.00036 -0.00287 -0.00594 -0.00880 -1.37675 D86 2.77036 0.00219 -0.00111 -0.00509 -0.00620 2.76416 D87 -1.42135 0.00128 -0.00120 -0.00523 -0.00643 -1.42778 D88 0.71713 0.00129 -0.00153 -0.00563 -0.00715 0.70998 D89 -1.37586 0.00068 -0.00172 -0.00774 -0.00946 -1.38533 D90 0.71561 -0.00023 -0.00181 -0.00788 -0.00969 0.70592 D91 2.85410 -0.00022 -0.00214 -0.00828 -0.01042 2.84368 D92 -1.61110 0.00043 -0.00072 0.00687 0.00615 -1.60495 D93 0.37472 -0.00030 -0.00060 0.00723 0.00662 0.38134 D94 2.48415 0.00049 -0.00055 0.00679 0.00624 2.49039 D95 2.57947 -0.00148 -0.00119 0.00661 0.00542 2.58489 D96 -1.71790 -0.00222 -0.00108 0.00697 0.00589 -1.71201 D97 0.39153 -0.00143 -0.00103 0.00654 0.00551 0.39704 D98 0.44281 -0.00003 -0.00099 0.00610 0.00511 0.44792 D99 2.42862 -0.00076 -0.00087 0.00647 0.00559 2.43421 D100 -1.74513 0.00003 -0.00082 0.00603 0.00520 -1.73993 D101 1.42062 -0.00039 0.00143 -0.00197 -0.00053 1.42008 D102 -0.68951 0.00004 0.00129 -0.00184 -0.00054 -0.69005 D103 -2.82721 0.00007 0.00164 -0.00149 0.00015 -2.82706 D104 -0.62953 -0.00023 0.00170 -0.00108 0.00063 -0.62891 D105 -2.73966 0.00019 0.00156 -0.00095 0.00062 -2.73904 D106 1.40583 0.00022 0.00191 -0.00060 0.00131 1.40714 D107 -2.73082 -0.00049 0.00139 -0.00155 -0.00016 -2.73098 D108 1.44224 -0.00006 0.00125 -0.00142 -0.00017 1.44207 D109 -0.69546 -0.00003 0.00159 -0.00107 0.00052 -0.69493 D110 0.00908 -0.00018 0.00042 -0.00465 -0.00423 0.00485 D111 3.13236 -0.00012 0.00223 -0.00335 -0.00110 3.13126 D112 3.12995 -0.00010 0.00152 0.00138 0.00286 3.13280 D113 -0.02996 -0.00004 0.00333 0.00268 0.00599 -0.02397 D114 0.01190 0.00008 0.00318 0.00941 0.01260 0.02450 D115 -3.10698 -0.00002 0.00094 0.00778 0.00871 -3.09828 D116 -3.13034 0.00002 0.00413 0.00802 0.01217 -3.11817 D117 0.03396 -0.00008 0.00188 0.00639 0.00828 0.04224 Item Value Threshold Converged? Maximum Force 0.006873 0.002500 NO RMS Force 0.001051 0.001667 YES Maximum Displacement 0.590765 0.010000 NO RMS Displacement 0.104000 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.937346 0.000000 3 P 2.865744 5.473322 0.000000 4 O 1.605338 1.628595 3.854997 0.000000 5 O 1.632076 4.046690 1.640816 2.480768 0.000000 6 O 3.670164 1.594390 5.964932 2.438606 4.830507 7 O 1.601361 3.654101 3.005587 2.475759 2.580556 8 O 3.123395 1.621991 5.974559 2.586444 4.578348 9 O 4.033829 6.516600 1.595941 4.935608 2.503994 10 O 3.622559 5.635918 1.597701 4.054121 2.525156 11 O 8.290042 6.276656 10.147368 7.161061 9.365928 12 O 5.473695 4.243081 7.278353 4.679363 6.623940 13 O 1.473034 3.375983 3.815150 2.608967 2.604924 14 O 3.984765 1.468950 6.267231 2.594529 4.738005 15 O 3.165089 5.998306 1.481383 4.481759 2.605614 16 O 7.495024 8.358985 8.670088 8.160664 8.699418 17 N 3.897179 4.388636 6.207581 4.454538 5.454981 18 N 6.553292 6.002797 8.184960 6.258312 7.807159 19 N 4.681153 4.494736 6.750275 4.702330 6.155498 20 N 5.519553 6.266791 7.189605 6.161414 6.894744 21 N 7.754195 7.828106 9.046318 7.856878 8.959454 22 C 5.020415 2.657736 7.398112 3.849436 6.266305 23 C 6.665605 5.544986 8.419848 6.023191 7.875416 24 C 5.852252 3.897043 7.876985 4.738430 6.986613 25 C 7.268095 5.202228 9.374546 6.204758 8.484632 26 C 7.387809 5.769456 9.468909 6.612848 8.716744 27 C 4.579497 4.997566 6.597288 5.023546 6.069871 28 C 5.788494 5.614458 7.529155 5.768424 7.139845 29 C 6.540943 7.191197 7.956529 7.076193 7.831387 30 C 6.633570 6.849447 8.110507 6.858927 7.924465 31 C 7.677196 7.368701 9.056384 7.518807 8.865630 32 H 2.159245 4.582060 2.772536 3.355795 2.800042 33 H 3.226160 2.188249 6.040257 2.931763 4.564593 34 H 4.138607 6.163435 2.147301 4.627914 3.282777 35 H 4.383745 7.031022 2.150819 5.489484 3.009283 36 H 8.441628 6.248259 10.269878 7.180460 9.425934 37 H 3.200638 3.409710 5.776905 3.568251 4.817727 38 H 4.079605 5.055255 6.165456 4.934358 5.519059 39 H 4.063714 3.563310 6.258735 3.835221 5.525919 40 H 5.588967 2.851715 7.980336 4.253061 6.730041 41 H 5.137216 2.978599 7.703616 4.216461 6.557502 42 H 7.384498 6.316344 8.883252 6.695548 8.459155 43 H 6.057200 4.087568 7.831293 4.794813 6.980106 44 H 7.598848 5.250367 9.900030 6.476474 8.866014 45 H 8.455264 6.850683 10.478267 7.698995 9.777867 46 H 7.096859 5.514403 9.371568 6.439772 8.541427 47 H 8.521802 8.066230 9.800030 8.248644 9.643240 6 7 8 9 10 6 O 0.000000 7 O 3.704581 0.000000 8 O 2.474359 3.777105 0.000000 9 O 7.227699 4.524551 7.057596 0.000000 10 O 5.831760 3.456574 6.474701 2.496334 0.000000 11 O 4.809113 7.745544 6.779591 11.530971 9.559156 12 O 2.682436 4.690868 4.622554 8.761051 6.880224 13 O 4.377753 2.633457 2.898173 4.710303 4.899461 14 O 2.650097 4.955995 2.629988 7.054665 6.359742 15 O 6.340104 2.792990 6.171317 2.634001 2.629049 16 O 7.655992 6.237965 7.553186 10.130437 9.080138 17 N 4.373650 3.499248 3.198932 7.532355 6.940862 18 N 4.634444 5.400073 5.872975 9.766797 7.957079 19 N 3.642387 3.752217 3.897633 8.273238 6.966973 20 N 5.790704 4.509598 5.325230 8.635199 7.753475 21 N 6.631244 6.394899 7.453176 10.633912 8.957558 22 C 1.456116 4.961920 3.083167 8.679683 7.241183 23 C 4.021286 5.724709 5.679891 9.952625 8.039278 24 C 2.373495 5.433245 4.446844 9.248665 7.469924 25 C 3.785255 6.803947 5.499095 10.770425 8.985533 26 C 4.341459 6.683093 5.740797 10.959439 9.189785 27 C 4.539027 3.717510 4.075310 8.056100 7.108832 28 C 4.505441 4.631195 5.199961 9.104210 7.556023 29 C 6.452605 5.316628 6.420871 9.461290 8.320620 30 C 5.830329 5.348472 6.314763 9.681877 8.212430 31 C 6.010270 6.383635 7.196205 10.651548 8.794065 32 H 4.666294 0.978963 4.552900 4.280578 3.456001 33 H 3.364562 4.178722 0.974343 6.958311 6.723669 34 H 6.146081 3.590255 6.936734 3.147199 0.971741 35 H 7.813670 4.893972 7.382299 0.972103 3.333748 36 H 4.873777 8.037368 6.920346 11.577960 9.620573 37 H 3.571304 3.099318 2.213075 7.062893 6.467620 38 H 5.230536 3.765544 3.822876 7.393503 7.090360 39 H 2.637005 3.287717 3.198243 7.757598 6.385548 40 H 2.096287 5.770852 3.437175 9.144431 7.800336 41 H 2.080122 5.051216 2.788797 9.016787 7.738184 42 H 4.741468 6.371944 6.628565 10.407209 8.325312 43 H 2.635408 5.702500 4.982582 9.130887 7.234407 44 H 4.048766 7.328630 5.433156 11.239004 9.609486 45 H 5.420184 7.690178 6.794094 11.986007 10.157720 46 H 4.265053 6.473442 5.193521 10.852117 9.278340 47 H 6.615230 7.228455 8.026039 11.387198 9.394960 11 12 13 14 15 11 O 0.000000 12 O 3.149772 0.000000 13 O 9.027458 6.276127 0.000000 14 O 6.759912 5.288472 4.312298 0.000000 15 O 10.352003 7.305295 3.847163 7.022687 0.000000 16 O 8.857035 6.463418 7.515631 9.802964 7.571096 17 N 7.639362 4.937313 3.462277 5.721872 5.625325 18 N 4.331062 2.331737 7.148307 7.244444 7.788114 19 N 5.682486 2.951797 4.935931 5.887592 6.279608 20 N 7.930844 5.260404 5.389040 7.689314 6.270868 21 N 6.364890 4.540621 8.205050 9.179706 8.308947 22 C 3.742456 2.409886 5.528651 3.343193 7.687527 23 C 2.917431 1.430836 7.360515 6.597205 8.272228 24 C 2.460117 1.435157 6.580254 4.611174 8.109245 25 C 1.421742 2.391420 7.859350 5.797536 9.519050 26 C 2.369529 2.344682 7.888072 6.640287 9.374003 27 C 7.054953 4.317666 4.504106 6.410850 5.907655 28 C 5.383925 2.906002 6.195247 6.974450 6.982544 29 C 7.800085 5.319746 6.616098 8.627972 6.995958 30 C 6.493021 4.200233 6.949934 8.248152 7.341800 31 C 5.144299 3.620472 8.267085 8.629996 8.515849 32 H 8.550824 5.439224 2.914743 5.862726 2.104360 33 H 7.708312 5.593569 2.617491 2.829488 6.263065 34 H 9.538678 6.816357 5.420416 7.012234 2.665111 35 H 12.207483 9.353724 4.792236 7.605555 2.709783 36 H 0.970206 3.661863 9.216437 6.531648 10.608331 37 H 7.287848 4.617965 2.801825 4.722165 5.427626 38 H 8.642553 5.889143 3.401914 6.341025 5.436102 39 H 5.235124 2.365822 4.475916 4.949511 6.000580 40 H 3.934187 3.362875 6.037732 3.022413 8.415336 41 H 4.166091 2.739570 5.390642 3.800921 7.825723 42 H 2.750195 2.079389 8.208945 7.295720 8.775134 43 H 2.538198 2.062147 6.950585 4.592373 8.226848 44 H 2.086569 3.282743 8.039891 5.657556 10.089525 45 H 2.500000 3.303285 8.945001 7.677989 10.338401 46 H 3.316104 2.748272 7.403598 6.440049 9.200526 47 H 4.961677 4.035186 9.198626 9.251815 9.325702 16 17 18 19 20 16 O 0.000000 17 N 4.604277 0.000000 18 N 4.598788 4.805259 0.000000 19 N 4.086203 2.331417 2.485263 0.000000 20 N 2.296701 2.307695 4.086896 2.392243 0.000000 21 N 3.062655 5.454367 2.253815 3.577496 3.762191 22 C 7.810170 4.814372 4.337854 3.755069 6.058487 23 C 6.008633 5.424999 1.444464 3.166735 5.227574 24 C 7.677129 5.561406 3.547956 3.896036 6.286016 25 C 7.991982 6.353833 3.696944 4.548631 6.830347 26 C 6.711536 5.780108 2.536376 3.755374 5.810403 27 C 3.479697 1.369284 3.667382 1.395559 1.298411 28 C 3.594849 3.564960 1.374491 1.376943 2.727607 29 C 1.220397 3.626731 3.608000 2.866780 1.410484 30 C 2.383783 4.092713 2.215475 2.426279 2.417376 31 C 4.270578 5.743644 1.396741 3.548824 4.491915 32 H 5.983711 3.718079 5.834595 4.181094 4.426574 33 H 8.074538 3.530156 6.778528 4.672720 5.794278 34 H 8.675775 7.046361 7.679077 6.885845 7.566624 35 H 10.170081 7.620626 10.216903 8.582979 8.698547 36 H 9.688434 8.149666 5.164175 6.321045 8.639120 37 H 5.494429 1.009696 4.970703 2.531885 3.214164 38 H 4.648092 1.009379 5.643099 3.219446 2.463371 39 H 5.042513 2.575170 2.775742 1.012287 3.269313 40 H 8.864838 5.663142 5.350581 4.808857 7.066617 41 H 7.215026 4.137845 4.134108 3.226147 5.404578 42 H 6.592556 6.428648 2.051994 4.141027 6.077149 43 H 8.509278 6.383614 4.301894 4.777402 7.152361 44 H 8.575574 6.575536 4.549228 5.044082 7.274383 45 H 7.057897 6.666275 3.023735 4.608760 6.451760 46 H 6.246251 5.042973 2.690706 3.243160 5.174651 47 H 5.192361 6.785785 2.158745 4.539768 5.570878 21 22 23 24 25 21 N 0.000000 22 C 6.473554 0.000000 23 C 3.627495 3.461206 0.000000 24 C 5.798674 1.522114 2.347506 0.000000 25 C 5.838261 2.566341 2.367688 1.549557 0.000000 26 C 4.481984 3.301417 1.535115 2.395381 1.529118 27 C 4.091965 4.831566 4.533168 5.207569 5.873844 28 C 2.259161 4.435383 2.549943 4.097283 4.481079 29 C 2.593957 6.591792 4.961879 6.499560 6.872560 30 C 1.384508 5.806122 3.629635 5.436644 5.696579 31 C 1.303464 5.716468 2.524515 4.823240 4.763903 32 H 6.504558 5.881417 6.346680 6.299094 7.621977 33 H 8.249958 3.992185 6.641719 5.396769 6.421741 34 H 8.510625 7.496066 7.861365 7.560350 9.028605 35 H 10.946988 9.248864 10.501572 9.882020 11.379717 36 H 7.259410 3.837710 3.723942 2.700766 1.962094 37 H 5.984034 4.133739 5.337561 5.058223 5.987159 38 H 6.018540 5.771203 6.365257 6.548077 7.362771 39 H 4.312861 2.894861 3.018686 3.166483 4.079363 40 H 7.511924 1.095092 4.350634 2.169358 2.908409 41 H 6.111040 1.094218 3.496199 2.185334 2.797484 42 H 3.898927 4.228273 1.096586 2.874541 2.763633 43 H 6.534789 2.140995 3.049405 1.096932 2.195199 44 H 6.622765 2.635887 3.341508 2.211692 1.099715 45 H 4.609150 4.335978 2.207964 3.355498 2.183892 46 H 4.441886 3.217926 2.167366 2.812105 2.180005 47 H 2.130792 6.224251 2.798233 5.126109 4.880424 26 27 28 29 30 26 C 0.000000 27 C 5.051180 0.000000 28 C 3.377268 2.335310 0.000000 29 C 5.660765 2.378481 2.460955 0.000000 30 C 4.432191 2.725086 1.376807 1.470306 0.000000 31 C 3.467386 4.458776 2.192903 3.582708 2.135898 32 H 7.372189 3.889212 4.961779 5.210275 5.446820 33 H 6.670366 4.621397 6.017681 6.999228 7.050172 34 H 9.118254 7.041197 7.317425 7.989434 7.859815 35 H 11.488955 8.210344 9.448807 9.575698 9.938558 36 H 3.226217 7.683356 6.155874 8.599570 7.326689 37 H 5.654005 2.078906 3.893022 4.445694 4.680983 38 H 6.761683 2.013028 4.338250 3.869572 4.634653 39 H 3.620102 2.108424 2.069184 3.829702 3.299346 40 H 3.964708 5.820102 5.505913 7.646769 6.872304 41 H 3.122155 4.190747 4.019900 6.006018 5.335319 42 H 2.174990 5.481283 3.355493 5.644313 4.227625 43 H 3.276611 6.071779 4.944829 7.347149 6.257121 44 H 2.200678 6.265203 5.160836 7.444678 6.378219 45 H 1.091747 5.844209 4.008809 6.118381 4.831665 46 H 1.094973 4.398348 3.094086 5.175170 4.136120 47 H 3.661039 5.522842 3.221530 4.612459 3.193605 31 32 33 34 35 31 C 0.000000 32 H 6.665087 0.000000 33 H 8.074643 4.852119 0.000000 34 H 8.388167 3.455697 7.267374 0.000000 35 H 11.068749 4.510293 7.194499 3.864242 0.000000 36 H 6.041447 8.892826 7.814673 9.666655 12.295583 37 H 6.077044 3.536707 2.586821 6.686407 7.225215 38 H 6.465870 3.754984 3.936017 7.197301 7.353625 39 H 4.040489 3.921432 4.062779 6.396047 8.147409 40 H 6.706692 6.720265 4.208047 8.147084 9.739083 41 H 5.493481 5.898640 3.678950 7.972139 9.491806 42 H 2.637352 6.966279 7.598579 8.071410 11.008970 43 H 5.493909 6.593946 5.894214 7.344842 9.844300 44 H 5.631699 8.178454 6.282120 9.739499 11.824309 45 H 3.556016 8.337656 7.709074 10.034111 12.516070 46 H 3.686598 7.134715 6.069830 9.254296 11.307782 47 H 1.082235 7.539665 8.936638 8.952585 11.856087 36 37 38 39 40 36 H 0.000000 37 H 7.695285 0.000000 38 H 9.152675 1.718432 0.000000 39 H 5.756416 2.362563 3.524329 0.000000 40 H 3.786938 4.905737 6.585695 3.956657 0.000000 41 H 4.430678 3.550921 5.109504 2.537787 1.790411 42 H 3.554114 6.342153 7.343817 3.988615 5.016916 43 H 2.452579 5.805513 7.339251 3.976177 2.447154 44 H 2.323162 6.155028 7.576792 4.566116 2.643862 45 H 3.431800 6.627667 7.621939 4.611196 4.896893 46 H 4.077505 4.973996 6.010762 3.230024 3.917471 47 H 5.866798 7.065036 7.531679 4.921288 7.142532 41 42 43 44 45 41 H 0.000000 42 H 4.440485 0.000000 43 H 3.071687 3.250669 0.000000 44 H 2.708172 3.832273 2.825747 0.000000 45 H 4.142247 2.451538 4.101372 2.711699 0.000000 46 H 2.681867 3.062609 3.852864 2.450128 1.782852 47 H 6.110403 2.494117 5.672824 5.798837 3.493925 46 47 46 H 0.000000 47 H 4.122839 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.785129 -0.140092 0.570408 2 15 0 -1.073150 -2.481368 1.034693 3 15 0 -4.676068 0.905079 -1.312265 4 8 0 -2.147933 -1.570670 0.217508 5 8 0 -4.193428 -0.246332 -0.247563 6 8 0 0.198035 -2.227109 0.106513 7 8 0 -1.850296 0.834010 -0.290738 8 8 0 -0.669152 -1.606231 2.339214 9 8 0 -6.258784 0.700409 -1.300167 10 8 0 -4.247920 0.276594 -2.717379 11 8 0 4.539829 -3.328906 -1.643469 12 8 0 2.300760 -1.163626 -1.175290 13 8 0 -2.947281 0.153778 2.004693 14 8 0 -1.531373 -3.854876 1.282326 15 8 0 -4.153905 2.252308 -0.985440 16 8 0 2.681512 4.982813 0.787387 17 7 0 0.226326 1.462638 2.454659 18 7 0 3.502656 0.827001 -1.002528 19 7 0 1.750400 1.004275 0.750955 20 7 0 1.469636 3.216751 1.616373 21 7 0 4.121695 2.993762 -1.042751 22 6 0 1.512756 -2.733091 0.474977 23 6 0 3.609589 -0.591087 -1.255646 24 6 0 2.389175 -2.532464 -0.753221 25 6 0 3.889905 -2.813533 -0.488766 26 6 0 4.445627 -1.407449 -0.260069 27 6 0 1.158551 1.956631 1.581809 28 6 0 2.728751 1.495540 -0.084185 29 6 0 2.442589 3.786178 0.768682 30 6 0 3.113628 2.817200 -0.110287 31 6 0 4.331908 1.810283 -1.546940 32 1 0 -2.220901 1.739227 -0.330784 33 1 0 -1.348066 -1.642845 3.037125 34 1 0 -3.828481 0.944707 -3.284809 35 1 0 -6.697016 1.352741 -0.727979 36 1 0 4.207103 -4.223904 -1.815435 37 1 0 -0.191367 0.554485 2.312259 38 1 0 -0.350814 2.162192 2.897804 39 1 0 1.267484 0.151268 0.498182 40 1 0 1.440344 -3.794548 0.734386 41 1 0 1.873053 -2.165574 1.338356 42 1 0 4.007297 -0.704805 -2.271223 43 1 0 2.008051 -3.167919 -1.562047 44 1 0 4.040340 -3.474480 0.377196 45 1 0 5.518690 -1.359118 -0.455292 46 1 0 4.248819 -1.063549 0.760697 47 1 0 5.050300 1.560297 -2.316780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1575425 0.0846635 0.0671352 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4191.8289277318 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65770681 A.U. after 12 cycles Convg = 0.8663D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006262902 RMS 0.001027226 Step number 27 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 4.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00381 0.00598 0.00726 0.01076 Eigenvalues --- 0.01369 0.01774 0.02001 0.02282 0.02311 Eigenvalues --- 0.02358 0.02583 0.02771 0.02942 0.03019 Eigenvalues --- 0.03088 0.03375 0.03424 0.03579 0.03742 Eigenvalues --- 0.04203 0.04439 0.04794 0.05063 0.05194 Eigenvalues --- 0.05257 0.05449 0.05488 0.05503 0.05539 Eigenvalues --- 0.05670 0.05753 0.05817 0.06044 0.06084 Eigenvalues --- 0.06415 0.06955 0.07434 0.07694 0.08421 Eigenvalues --- 0.09365 0.11315 0.11604 0.11778 0.12146 Eigenvalues --- 0.13774 0.13813 0.14064 0.14591 0.14634 Eigenvalues --- 0.14840 0.15130 0.15586 0.15843 0.16000 Eigenvalues --- 0.16010 0.16019 0.16035 0.16224 0.16271 Eigenvalues --- 0.16833 0.17245 0.17974 0.18474 0.19941 Eigenvalues --- 0.20318 0.20764 0.21281 0.21672 0.21811 Eigenvalues --- 0.21956 0.23333 0.23567 0.23912 0.24131 Eigenvalues --- 0.24826 0.24940 0.25020 0.25066 0.25089 Eigenvalues --- 0.25428 0.25773 0.27526 0.27562 0.28288 Eigenvalues --- 0.33889 0.34058 0.34139 0.34270 0.34278 Eigenvalues --- 0.34326 0.34390 0.34484 0.37401 0.38643 Eigenvalues --- 0.39633 0.40390 0.41607 0.43505 0.44097 Eigenvalues --- 0.45003 0.48058 0.51035 0.51215 0.51862 Eigenvalues --- 0.54296 0.55844 0.56751 0.59435 0.59858 Eigenvalues --- 0.60927 0.61562 0.61936 0.64521 0.67025 Eigenvalues --- 0.73888 0.76639 0.76845 0.76930 0.78557 Eigenvalues --- 0.80966 0.91347 0.92743 0.93957 0.94986 Eigenvalues --- 0.95722 0.97750 0.98412 0.99897 1.00046 Eigenvalues --- 1.00170 1.02632 1.11148 3.74119 32.36862 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.560 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47727 -0.47727 Cosine: 0.979 > 0.970 Length: 1.021 GDIIS step was calculated using 2 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.08864683 RMS(Int)= 0.00253769 Iteration 2 RMS(Cart)= 0.00631525 RMS(Int)= 0.00002795 Iteration 3 RMS(Cart)= 0.00002994 RMS(Int)= 0.00002157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03365 0.00488 -0.00472 0.00362 -0.00111 3.03254 R2 3.08418 0.00048 0.00532 0.00160 0.00692 3.09110 R3 3.02613 -0.00150 -0.00165 -0.00365 -0.00530 3.02083 R4 2.78363 0.00121 0.00049 0.00112 0.00161 2.78524 R5 3.07760 0.00315 -0.00153 0.00133 -0.00020 3.07740 R6 3.01296 0.00169 -0.00181 -0.00030 -0.00211 3.01085 R7 3.06512 -0.00249 0.00050 -0.00292 -0.00242 3.06270 R8 2.77591 0.00068 -0.00000 0.00025 0.00025 2.77616 R9 3.10069 -0.00257 0.00042 -0.00327 -0.00284 3.09785 R10 3.01589 0.00012 -0.00180 -0.00162 -0.00342 3.01247 R11 3.01922 -0.00015 -0.00095 -0.00168 -0.00263 3.01658 R12 2.79941 0.00143 0.00204 0.00191 0.00395 2.80336 R13 2.75166 -0.00320 0.00119 -0.00591 -0.00472 2.74694 R14 1.84997 0.00332 0.00188 0.00452 0.00640 1.85637 R15 1.84124 0.00046 0.00002 -0.00002 -0.00000 1.84124 R16 1.83701 0.00072 -0.00007 0.00013 0.00006 1.83707 R17 1.83632 0.00057 -0.00005 -0.00022 -0.00027 1.83606 R18 2.68670 -0.00035 -0.00011 -0.00042 -0.00053 2.68617 R19 1.83342 -0.00006 0.00002 0.00003 0.00005 1.83347 R20 2.70389 0.00073 -0.00082 -0.00133 -0.00215 2.70173 R21 2.71205 0.00068 0.00016 -0.00053 -0.00037 2.71168 R22 2.30622 -0.00024 0.00019 -0.00028 -0.00009 2.30613 R23 2.58757 -0.00010 0.00077 0.00090 0.00167 2.58925 R24 1.90805 0.00069 0.00018 0.00086 0.00104 1.90909 R25 1.90745 0.00027 -0.00000 0.00047 0.00047 1.90792 R26 2.72964 0.00029 0.00057 -0.00043 0.00014 2.72978 R27 2.59741 0.00036 0.00013 0.00029 0.00044 2.59785 R28 2.63946 0.00021 0.00024 -0.00051 -0.00026 2.63920 R29 2.63723 0.00220 -0.00114 0.00380 0.00268 2.63990 R30 2.60205 0.00059 0.00010 0.00254 0.00265 2.60470 R31 1.91294 0.00077 -0.00028 0.00143 0.00115 1.91409 R32 2.45364 -0.00056 0.00006 -0.00063 -0.00057 2.45308 R33 2.66543 0.00112 -0.00119 0.00069 -0.00052 2.66491 R34 2.61634 0.00023 -0.00020 0.00014 -0.00008 2.61626 R35 2.46319 -0.00058 -0.00009 -0.00002 -0.00012 2.46307 R36 2.87638 0.00101 -0.00032 -0.00020 -0.00052 2.87586 R37 2.06942 0.00008 -0.00001 0.00025 0.00025 2.06967 R38 2.06777 0.00034 -0.00039 0.00069 0.00030 2.06807 R39 2.90095 0.00000 0.00004 0.00019 0.00023 2.90118 R40 2.07225 0.00005 -0.00001 0.00006 0.00005 2.07229 R41 2.92824 0.00062 -0.00048 0.00207 0.00160 2.92984 R42 2.07290 0.00013 -0.00008 -0.00000 -0.00008 2.07282 R43 2.88961 -0.00098 -0.00021 -0.00026 -0.00047 2.88914 R44 2.07816 0.00010 -0.00001 0.00017 0.00016 2.07832 R45 2.06310 0.00000 0.00003 -0.00007 -0.00004 2.06306 R46 2.06920 0.00000 -0.00001 0.00003 0.00002 2.06922 R47 2.60179 0.00013 0.00040 -0.00029 0.00011 2.60190 R48 2.77848 0.00014 0.00023 -0.00041 -0.00018 2.77829 R49 2.04513 0.00021 -0.00000 0.00009 0.00008 2.04521 A1 1.74601 -0.00023 -0.00414 -0.00516 -0.00931 1.73670 A2 1.76415 -0.00070 0.00273 -0.00141 0.00134 1.76548 A3 2.02141 -0.00088 -0.00051 -0.00124 -0.00177 2.01964 A4 1.84815 0.00051 0.00123 0.00539 0.00662 1.85478 A5 1.98887 -0.00039 0.00069 -0.00182 -0.00117 1.98770 A6 2.05615 0.00149 -0.00030 0.00344 0.00313 2.05927 A7 1.71619 0.00200 -0.00279 -0.00242 -0.00521 1.71098 A8 1.84027 -0.00048 0.00011 -0.00081 -0.00070 1.83957 A9 1.98404 -0.00093 0.00024 0.00203 0.00227 1.98631 A10 1.75543 -0.00068 0.00102 0.00030 0.00132 1.75675 A11 2.08973 -0.00106 0.00094 -0.00110 -0.00016 2.08957 A12 2.03376 0.00127 0.00010 0.00131 0.00141 2.03517 A13 1.76889 0.00111 0.00327 0.00875 0.01201 1.78090 A14 1.78831 -0.00049 0.00302 -0.00139 0.00164 1.78995 A15 1.97289 -0.00002 -0.00214 0.00231 0.00016 1.97305 A16 1.79464 -0.00050 -0.00102 -0.00386 -0.00492 1.78972 A17 2.05389 -0.00020 0.00188 -0.00332 -0.00149 2.05240 A18 2.04577 0.00017 -0.00388 -0.00135 -0.00525 2.04052 A19 2.27833 -0.00116 0.00113 -0.01574 -0.01462 2.26371 A20 2.13335 0.00561 -0.00909 0.02516 0.01608 2.14942 A21 2.11430 -0.00336 0.00233 -0.00180 0.00052 2.11483 A22 1.94279 -0.00014 -0.00721 -0.00665 -0.01386 1.92893 A23 1.96304 0.00063 -0.00059 0.00079 0.00020 1.96324 A24 1.94494 0.00041 0.00101 0.00367 0.00468 1.94962 A25 1.93773 0.00040 -0.00017 0.00105 0.00088 1.93861 A26 1.89819 0.00011 -0.00021 0.00027 0.00007 1.89826 A27 1.91964 -0.00064 0.00099 -0.00018 0.00078 1.92042 A28 2.11323 0.00071 0.00124 0.00063 0.00184 2.11507 A29 2.00325 -0.00052 -0.00084 -0.00488 -0.00576 1.99749 A30 2.03615 -0.00023 -0.00046 -0.00305 -0.00354 2.03260 A31 2.26045 0.00094 0.00150 -0.00024 0.00113 2.26158 A32 2.18815 -0.00089 -0.00281 -0.00029 -0.00320 2.18494 A33 1.82585 -0.00005 -0.00015 0.00019 0.00000 1.82585 A34 2.00309 -0.00054 0.00103 -0.00275 -0.00179 2.00129 A35 2.11928 0.00019 0.00316 -0.00507 -0.00206 2.11722 A36 2.08077 0.00007 0.00332 -0.00052 0.00267 2.08344 A37 2.14251 0.00006 0.00023 0.00049 0.00069 2.14321 A38 1.83605 -0.00006 -0.00010 -0.00029 -0.00040 1.83565 A39 1.84408 0.00626 -0.00177 0.00959 0.00782 1.85190 A40 1.91458 -0.00249 0.00009 0.00092 0.00100 1.91559 A41 1.89308 -0.00114 -0.00079 0.00041 -0.00037 1.89272 A42 1.93582 -0.00163 0.00059 -0.00123 -0.00066 1.93516 A43 1.95921 -0.00157 0.00121 -0.00676 -0.00555 1.95366 A44 1.91514 0.00065 0.00053 -0.00235 -0.00183 1.91331 A45 1.89155 0.00126 0.00081 -0.00027 0.00055 1.89209 A46 1.82240 0.00016 0.00082 0.00053 0.00134 1.82373 A47 1.92013 -0.00025 -0.00019 0.00159 0.00140 1.92153 A48 2.03617 -0.00155 -0.00142 -0.00211 -0.00352 2.03264 A49 1.86601 -0.00001 -0.00103 -0.00050 -0.00154 1.86447 A50 1.92619 0.00045 0.00109 0.00097 0.00206 1.92825 A51 1.90450 0.00165 -0.00005 0.00328 0.00324 1.90774 A52 1.85757 0.00002 -0.00033 0.00141 0.00108 1.85865 A53 1.89049 -0.00019 -0.00033 -0.00190 -0.00222 1.88827 A54 1.97798 -0.00162 0.00106 -0.00547 -0.00440 1.97358 A55 1.89501 0.00020 -0.00057 0.00301 0.00243 1.89744 A56 1.93613 0.00002 0.00016 -0.00024 -0.00008 1.93605 A57 1.94967 0.00004 -0.00067 0.00159 0.00092 1.95059 A58 1.86363 -0.00061 0.00041 0.00031 0.00072 1.86434 A59 1.93815 0.00005 0.00010 -0.00041 -0.00031 1.93783 A60 1.78310 0.00018 0.00006 -0.00072 -0.00067 1.78242 A61 1.95615 -0.00012 0.00044 -0.00046 -0.00002 1.95613 A62 1.96619 0.00045 -0.00037 -0.00025 -0.00061 1.96558 A63 1.76612 0.00016 0.00058 0.00193 0.00250 1.76862 A64 1.97771 -0.00001 -0.00016 -0.00087 -0.00102 1.97669 A65 1.91737 -0.00004 -0.00004 0.00055 0.00051 1.91787 A66 1.95107 -0.00049 -0.00033 -0.00013 -0.00045 1.95061 A67 1.94218 0.00038 0.00015 -0.00044 -0.00029 1.94189 A68 1.90652 0.00002 -0.00016 -0.00085 -0.00101 1.90551 A69 2.00649 0.00036 0.00168 0.00057 0.00224 2.00873 A70 2.09010 -0.00047 -0.00128 -0.00155 -0.00283 2.08726 A71 2.18528 0.00011 -0.00038 0.00075 0.00038 2.18566 A72 2.25462 0.00012 0.00126 -0.00085 0.00038 2.25499 A73 1.87218 -0.00027 -0.00012 -0.00037 -0.00047 1.87172 A74 2.15629 0.00015 -0.00109 0.00123 0.00014 2.15643 A75 2.11962 -0.00008 0.00042 -0.00038 0.00005 2.11967 A76 2.17246 0.00022 -0.00041 0.00081 0.00041 2.17287 A77 1.99111 -0.00014 -0.00001 -0.00043 -0.00047 1.99064 A78 1.91636 0.00016 0.00015 0.00033 0.00048 1.91684 A79 2.27955 -0.00051 -0.00027 -0.00092 -0.00120 2.27835 A80 2.08716 0.00035 0.00015 0.00050 0.00064 2.08780 A81 1.97432 0.00023 0.00022 0.00014 0.00039 1.97471 A82 2.10453 -0.00013 -0.00032 -0.00034 -0.00067 2.10386 A83 2.20425 -0.00009 0.00009 0.00022 0.00030 2.20455 D1 -2.68369 -0.00023 0.03860 0.02100 0.05958 -2.62411 D2 1.70507 -0.00052 0.03771 0.01707 0.05478 1.75985 D3 -0.53807 -0.00133 0.03631 0.01455 0.05087 -0.48720 D4 -2.22441 0.00031 -0.07200 -0.01766 -0.08963 -2.31404 D5 -0.39753 -0.00039 -0.07016 -0.01954 -0.08972 -0.48725 D6 1.89043 0.00173 -0.06901 -0.01182 -0.08084 1.80959 D7 2.93840 -0.00018 -0.02472 -0.00533 -0.03005 2.90836 D8 1.12480 0.00017 -0.02154 -0.00077 -0.02230 1.10250 D9 -1.12421 -0.00093 -0.02337 -0.00587 -0.02925 -1.15346 D10 -1.85128 -0.00098 -0.03325 -0.02019 -0.05344 -1.90473 D11 -0.04540 -0.00117 -0.03303 -0.02082 -0.05385 -0.09925 D12 2.20312 -0.00055 -0.03265 -0.01831 -0.05096 2.15216 D13 3.03677 0.00108 -0.01327 0.00823 -0.00504 3.03173 D14 1.16016 0.00123 -0.01293 0.00960 -0.00333 1.15683 D15 -1.09202 0.00087 -0.01463 0.00833 -0.00629 -1.09831 D16 1.36595 -0.00144 -0.00651 -0.01270 -0.01921 1.34674 D17 -3.14050 0.00037 -0.00913 -0.01539 -0.02452 3.11817 D18 -0.85273 -0.00072 -0.00699 -0.01568 -0.02267 -0.87540 D19 -2.71587 0.00125 0.08669 0.06692 0.15361 -2.56226 D20 1.71665 0.00160 0.08604 0.06887 0.15489 1.87154 D21 -0.50131 0.00175 0.09002 0.07013 0.16016 -0.34116 D22 1.73551 -0.00037 0.01015 -0.00746 0.00271 1.73821 D23 -2.70200 -0.00071 0.01402 -0.00742 0.00659 -2.69541 D24 -0.42488 -0.00107 0.00928 -0.01514 -0.00587 -0.43075 D25 -2.37579 0.00022 0.04201 0.01527 0.05728 -2.31851 D26 2.07666 -0.00067 0.03793 0.00747 0.04543 2.12209 D27 -0.20538 -0.00009 0.03920 0.01633 0.05551 -0.14987 D28 2.95780 -0.00059 -0.00761 0.00507 -0.00253 2.95527 D29 0.87018 -0.00093 -0.00735 0.00058 -0.00678 0.86340 D30 -1.22142 0.00043 -0.00757 0.00264 -0.00492 -1.22634 D31 -1.20582 0.00016 -0.00361 0.01259 0.00897 -1.19684 D32 -3.14156 0.00026 -0.00359 0.01253 0.00894 -3.13262 D33 0.99196 0.00008 -0.00347 0.01288 0.00941 1.00137 D34 -2.63919 0.00065 0.00675 0.00157 0.00833 -2.63086 D35 -0.45745 -0.00042 0.00599 -0.00077 0.00523 -0.45222 D36 1.60945 0.00007 0.00763 0.00145 0.00908 1.61853 D37 2.18648 -0.00043 -0.00469 0.00005 -0.00463 2.18185 D38 0.04615 0.00056 -0.00574 0.00391 -0.00184 0.04432 D39 -2.03671 0.00062 -0.00559 0.00442 -0.00117 -2.03788 D40 -0.30681 -0.00014 0.00287 -0.00794 -0.00506 -0.31187 D41 2.88705 -0.00005 0.00235 -0.00338 -0.00103 2.88602 D42 -2.90373 0.00005 0.00316 0.00704 0.01019 -2.89354 D43 0.29013 0.00013 0.00264 0.01160 0.01423 0.30436 D44 0.70301 0.00043 0.00458 0.02089 0.02546 0.72847 D45 -1.34621 0.00028 0.00383 0.02174 0.02557 -1.32064 D46 2.77218 0.00079 0.00422 0.02235 0.02656 2.79874 D47 -2.60269 0.00038 -0.01058 0.01778 0.00721 -2.59548 D48 1.63128 0.00023 -0.01133 0.01864 0.00732 1.63860 D49 -0.53352 0.00075 -0.01093 0.01925 0.00832 -0.52520 D50 -0.12493 -0.00015 -0.01419 -0.00570 -0.01995 -0.14489 D51 3.00200 -0.00024 -0.01059 -0.00441 -0.01507 2.98693 D52 -3.12842 -0.00003 -0.00124 -0.00305 -0.00429 -3.13272 D53 -0.00149 -0.00012 0.00236 -0.00177 0.00059 -0.00090 D54 -3.01357 0.00027 0.00987 0.00480 0.01461 -2.99896 D55 0.14067 -0.00000 0.01050 0.00289 0.01334 0.15401 D56 -0.00260 0.00034 -0.00202 0.00230 0.00028 -0.00232 D57 -3.13154 0.00007 -0.00140 0.00039 -0.00099 -3.13253 D58 -3.09426 -0.00028 0.00645 -0.00124 0.00523 -3.08903 D59 -0.00821 -0.00039 0.00698 -0.00617 0.00082 -0.00738 D60 0.47015 0.00041 -0.01218 0.01968 0.00749 0.47764 D61 -2.72698 0.00030 -0.01166 0.01475 0.00309 -2.72389 D62 3.12990 0.00021 -0.00395 0.00597 0.00202 3.13192 D63 0.00511 0.00032 -0.00809 0.00452 -0.00358 0.00153 D64 -0.42451 -0.00042 0.01421 -0.01562 -0.00140 -0.42591 D65 2.73388 -0.00031 0.01007 -0.01708 -0.00699 2.72689 D66 3.11523 0.00018 0.00041 0.00162 0.00203 3.11726 D67 0.03163 0.00027 -0.00023 0.00669 0.00647 0.03810 D68 3.09402 0.00004 -0.00547 -0.00712 -0.01259 3.08143 D69 -0.04653 -0.00006 -0.00528 -0.00477 -0.01005 -0.05658 D70 -0.00630 0.00031 0.00076 0.00060 0.00136 -0.00493 D71 -3.13050 0.00026 -0.00095 0.00682 0.00586 -3.12464 D72 0.00546 -0.00040 0.00080 -0.00180 -0.00101 0.00446 D73 3.13355 -0.00011 0.00013 0.00023 0.00034 3.13388 D74 0.92177 0.00120 0.00194 -0.01822 -0.01628 0.90548 D75 2.98816 0.00133 0.00216 -0.01766 -0.01550 2.97265 D76 -1.13539 0.00038 0.00269 -0.01952 -0.01684 -1.15223 D77 2.99533 0.00106 0.00132 -0.01212 -0.01079 2.98454 D78 -1.22147 0.00119 0.00155 -0.01155 -0.01001 -1.23148 D79 0.93817 0.00024 0.00207 -0.01341 -0.01135 0.92682 D80 -1.13845 -0.00043 0.00332 -0.02097 -0.01764 -1.15609 D81 0.92794 -0.00030 0.00355 -0.02041 -0.01686 0.91108 D82 3.08757 -0.00125 0.00407 -0.02227 -0.01819 3.06938 D83 0.67743 0.00041 -0.00375 -0.00201 -0.00576 0.67167 D84 2.76868 -0.00008 -0.00386 -0.00140 -0.00526 2.76342 D85 -1.37675 -0.00009 -0.00420 -0.00271 -0.00692 -1.38366 D86 2.76416 0.00121 -0.00296 -0.00319 -0.00615 2.75801 D87 -1.42778 0.00073 -0.00307 -0.00257 -0.00565 -1.43343 D88 0.70998 0.00071 -0.00341 -0.00389 -0.00730 0.70267 D89 -1.38533 0.00040 -0.00452 -0.00465 -0.00917 -1.39450 D90 0.70592 -0.00009 -0.00463 -0.00404 -0.00867 0.69725 D91 2.84368 -0.00010 -0.00497 -0.00536 -0.01033 2.83335 D92 -1.60495 0.00024 0.00293 -0.00610 -0.00317 -1.60811 D93 0.38134 -0.00035 0.00316 -0.00548 -0.00232 0.37902 D94 2.49039 0.00023 0.00298 -0.00643 -0.00346 2.48693 D95 2.58489 -0.00086 0.00259 -0.00789 -0.00530 2.57959 D96 -1.71201 -0.00145 0.00281 -0.00726 -0.00445 -1.71646 D97 0.39704 -0.00087 0.00263 -0.00822 -0.00559 0.39145 D98 0.44792 0.00004 0.00244 -0.00767 -0.00523 0.44268 D99 2.43421 -0.00055 0.00267 -0.00705 -0.00438 2.42982 D100 -1.73993 0.00003 0.00248 -0.00800 -0.00552 -1.74546 D101 1.42008 -0.00010 -0.00025 0.00652 0.00626 1.42635 D102 -0.69005 0.00005 -0.00026 0.00648 0.00622 -0.68383 D103 -2.82706 0.00010 0.00007 0.00800 0.00806 -2.81899 D104 -0.62891 0.00002 0.00030 0.00495 0.00525 -0.62366 D105 -2.73904 0.00017 0.00030 0.00491 0.00520 -2.73384 D106 1.40714 0.00022 0.00062 0.00643 0.00705 1.41419 D107 -2.73098 -0.00018 -0.00008 0.00606 0.00598 -2.72499 D108 1.44207 -0.00003 -0.00008 0.00602 0.00594 1.44801 D109 -0.69493 0.00002 0.00025 0.00754 0.00778 -0.68715 D110 0.00485 -0.00011 -0.00202 0.00080 -0.00122 0.00362 D111 3.13126 -0.00008 -0.00053 -0.00465 -0.00517 3.12608 D112 3.13280 -0.00020 0.00136 0.00198 0.00332 3.13612 D113 -0.02397 -0.00017 0.00286 -0.00348 -0.00063 -0.02460 D114 0.02450 -0.00005 0.00601 -0.00112 0.00490 0.02940 D115 -3.09828 -0.00010 0.00416 0.00562 0.00977 -3.08851 D116 -3.11817 0.00007 0.00581 -0.00356 0.00227 -3.11590 D117 0.04224 0.00001 0.00395 0.00318 0.00714 0.04937 Item Value Threshold Converged? Maximum Force 0.006263 0.002500 NO RMS Force 0.001027 0.001667 YES Maximum Displacement 0.601445 0.010000 NO RMS Displacement 0.088683 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.926756 0.000000 3 P 2.880253 5.502449 0.000000 4 O 1.604753 1.628488 3.892687 0.000000 5 O 1.635738 4.022919 1.639311 2.473430 0.000000 6 O 3.682770 1.593273 6.061919 2.432197 4.837946 7 O 1.598557 3.673664 3.065545 2.474503 2.587712 8 O 3.104397 1.620710 5.974689 2.584650 4.551720 9 O 4.011904 6.514249 1.594130 4.968408 2.513689 10 O 3.723842 5.803007 1.596308 4.200333 2.524554 11 O 8.325874 6.278851 10.336392 7.166426 9.412308 12 O 5.512987 4.246154 7.449660 4.672357 6.667855 13 O 1.473884 3.343817 3.790215 2.607721 2.607768 14 O 3.961562 1.469081 6.262707 2.596457 4.689109 15 O 3.149026 5.987493 1.483472 4.470329 2.606173 16 O 7.502630 8.350214 8.752126 8.131307 8.727064 17 N 3.900396 4.395310 6.234260 4.449809 5.467013 18 N 6.571828 5.991376 8.337211 6.229488 7.838891 19 N 4.690310 4.485239 6.847990 4.676575 6.175168 20 N 5.529739 6.263409 7.257121 6.142452 6.921717 21 N 7.773223 7.817303 9.194349 7.826961 8.997866 22 C 5.027218 2.654999 7.494780 3.841284 6.268644 23 C 6.694170 5.541164 8.589730 6.007623 7.914634 24 C 5.881159 3.899508 8.029917 4.737230 7.017776 25 C 7.285251 5.198412 9.521999 6.197996 8.508289 26 C 7.398394 5.762017 9.607584 6.594693 8.736372 27 C 4.586569 4.994187 6.662804 5.004655 6.089510 28 C 5.804926 5.604587 7.658414 5.741359 7.170417 29 C 6.552711 7.183904 8.050189 7.050274 7.862035 30 C 6.650078 6.839869 8.237137 6.831035 7.959087 31 C 7.696644 7.356646 9.217074 7.487998 8.901837 32 H 2.149715 4.600075 2.791807 3.349843 2.788125 33 H 3.173030 2.187217 5.976916 2.920928 4.502129 34 H 4.217770 6.315545 2.146532 4.740753 3.264141 35 H 4.325640 6.976302 2.152335 5.483522 3.022973 36 H 8.475406 6.248762 10.455585 7.187473 9.468524 37 H 3.197345 3.418935 5.795478 3.566608 4.819523 38 H 4.077653 5.064681 6.158861 4.931045 5.526532 39 H 4.068665 3.551160 6.354624 3.805855 5.537684 40 H 5.587819 2.847623 8.060481 4.248002 6.720414 41 H 5.138937 2.978013 7.782584 4.207834 6.556349 42 H 7.428251 6.320260 9.087496 6.690809 8.517292 43 H 6.105867 4.100899 8.015948 4.811437 7.031708 44 H 7.597980 5.240121 10.015603 6.464042 8.869695 45 H 8.466430 6.843283 10.624853 7.681196 9.800248 46 H 7.092933 5.505198 9.475904 6.415707 8.545058 47 H 8.542194 8.053137 9.973064 8.216967 9.680441 6 7 8 9 10 6 O 0.000000 7 O 3.760455 0.000000 8 O 2.473868 3.781664 0.000000 9 O 7.307239 4.554660 6.991093 0.000000 10 O 6.095581 3.639098 6.615944 2.488928 0.000000 11 O 4.815975 7.843350 6.772377 11.726073 9.954077 12 O 2.684588 4.783976 4.635618 8.928064 7.236628 13 O 4.369799 2.634209 2.856323 4.601456 4.954418 14 O 2.649107 4.965985 2.630132 7.021068 6.477593 15 O 6.381156 2.787062 6.141310 2.633012 2.625390 16 O 7.646742 6.234337 7.557093 10.169596 9.278324 17 N 4.380697 3.491884 3.210761 7.481622 7.100681 18 N 4.622556 5.457334 5.871893 9.905290 8.286139 19 N 3.633274 3.785067 3.897035 8.326046 7.225063 20 N 5.786710 4.509417 5.330901 8.642727 7.947517 21 N 6.620188 6.435275 7.453685 10.766594 9.260323 22 C 1.453621 5.018134 3.080213 8.750863 7.518435 23 C 4.017464 5.803295 5.681896 10.116099 8.399508 24 C 2.378318 5.518168 4.448875 9.395378 7.814548 25 C 3.785135 6.877974 5.487157 10.905756 9.335823 26 C 4.335709 6.743516 5.730775 11.077874 9.528749 27 C 4.535941 3.724239 4.080243 8.060913 7.314248 28 C 4.495240 4.675380 5.199946 9.203042 7.849734 29 C 6.444841 5.325527 6.424661 9.510582 8.544306 30 C 5.820391 5.380577 6.315894 9.778149 8.489254 31 C 5.998001 6.435903 7.195330 10.805572 9.123919 32 H 4.731505 0.982349 4.563147 4.262461 3.573292 33 H 3.363821 4.143404 0.974341 6.813915 6.789744 34 H 6.400536 3.756467 7.072758 3.158158 0.971599 35 H 7.836093 4.878274 7.252294 0.972135 3.327844 36 H 4.879210 8.134486 6.909688 11.776003 10.009691 37 H 3.584540 3.095200 2.224403 7.005902 6.625064 38 H 5.237916 3.732125 3.840092 7.301337 7.198522 39 H 2.627880 3.326370 3.194587 7.814374 6.647553 40 H 2.094932 5.820631 3.428380 9.199246 8.058015 41 H 2.077813 5.096502 2.787986 9.052472 7.997482 42 H 4.746114 6.468024 6.636101 10.621763 8.721298 43 H 2.652403 5.809363 4.993157 9.327930 7.608121 44 H 4.043778 7.383574 5.407893 11.331282 9.929804 45 H 5.414908 7.751270 6.782557 12.114914 10.508294 46 H 4.257437 6.512319 5.180845 10.920176 9.579837 47 H 6.602102 7.285615 8.024267 11.565068 9.740504 11 12 13 14 15 11 O 0.000000 12 O 3.153660 0.000000 13 O 9.031838 6.306043 0.000000 14 O 6.761783 5.287936 4.261377 0.000000 15 O 10.475445 7.416700 3.826516 6.989525 0.000000 16 O 8.855960 6.472886 7.556919 9.797101 7.622810 17 N 7.639781 4.963984 3.483051 5.731089 5.617758 18 N 4.338060 2.331335 7.170915 7.234886 7.887329 19 N 5.682080 2.968344 4.954287 5.881221 6.332261 20 N 7.926814 5.277121 5.427726 7.688793 6.306048 21 N 6.368301 4.542604 8.240426 9.170858 8.412496 22 C 3.739098 2.412270 5.510433 3.343656 7.730505 23 C 2.924676 1.429696 7.380777 6.594174 8.382842 24 C 2.461372 1.434960 6.585931 4.612501 8.200666 25 C 1.421462 2.392920 7.847886 5.797960 9.604496 26 C 2.369733 2.345112 7.880361 6.639177 9.453048 27 C 7.053116 4.337281 4.531740 6.410506 5.935726 28 C 5.385080 2.915713 6.221905 6.967017 7.064846 29 C 7.798351 5.331452 6.655734 8.623460 7.055526 30 C 6.493040 4.208053 6.984950 8.240954 7.426975 31 C 5.151831 3.617151 8.295712 8.619608 8.625776 32 H 8.679920 5.566772 2.917291 5.863537 2.073044 33 H 7.705893 5.604754 2.532214 2.837239 6.179582 34 H 9.952475 7.185565 5.471116 7.117683 2.655112 35 H 12.336698 9.463474 4.636712 7.525148 2.712955 36 H 0.970231 3.660729 9.214667 6.530925 10.727823 37 H 7.296994 4.651166 2.802763 4.732352 5.410207 38 H 8.642688 5.912777 3.431911 6.353884 5.399355 39 H 5.245034 2.389016 4.483368 4.940561 6.047129 40 H 3.929993 3.363687 6.004085 3.022207 8.444933 41 H 4.150232 2.746111 5.369646 3.806458 7.855563 42 H 2.767077 2.079411 8.242538 7.298641 8.916424 43 H 2.538698 2.060332 6.972227 4.599017 8.345984 44 H 2.086173 3.283135 8.003582 5.656471 10.145089 45 H 2.497857 3.302118 8.936949 7.677446 10.424389 46 H 3.314986 2.752882 7.382738 6.441149 9.248474 47 H 4.972632 4.026146 9.225802 9.239852 9.445219 16 17 18 19 20 16 O 0.000000 17 N 4.602522 0.000000 18 N 4.598523 4.809908 0.000000 19 N 4.087645 2.335024 2.486962 0.000000 20 N 2.296449 2.306313 4.087145 2.393485 0.000000 21 N 3.061722 5.455698 2.253935 3.579222 3.761188 22 C 7.807731 4.820829 4.333736 3.751442 6.057098 23 C 6.008338 5.433568 1.444537 3.170543 5.229094 24 C 7.677642 5.573095 3.545726 3.898300 6.289078 25 C 7.981878 6.345205 3.696257 4.538800 6.816538 26 C 6.697021 5.767253 2.533787 3.742136 5.791181 27 C 3.479255 1.370170 3.668988 1.396975 1.298111 28 C 3.595117 3.568198 1.374723 1.378346 2.727794 29 C 1.220351 3.626080 3.608066 2.868486 1.410208 30 C 2.383909 4.093596 2.215325 2.427659 2.416698 31 C 4.269586 5.746548 1.396604 3.550359 4.491193 32 H 6.034710 3.742737 5.944380 4.262637 4.478030 33 H 8.068161 3.528997 6.773410 4.664893 5.789241 34 H 8.889320 7.208380 8.031745 7.155978 7.771375 35 H 10.158584 7.501597 10.297498 8.573515 8.646572 36 H 9.686082 8.148911 5.167619 6.318231 8.634069 37 H 5.494071 1.010248 4.980721 2.538676 3.214282 38 H 4.639576 1.009627 5.643101 3.219661 2.457557 39 H 5.042062 2.579373 2.780496 1.012895 3.269714 40 H 8.862517 5.666321 5.348356 4.804479 7.063826 41 H 7.214394 4.142383 4.131679 3.222712 5.402583 42 H 6.591659 6.441902 2.050938 4.148299 6.081367 43 H 8.515964 6.406419 4.300566 4.786964 7.164765 44 H 8.554429 6.549787 4.544651 5.022134 7.245809 45 H 7.039940 6.649249 3.022443 4.594600 6.428214 46 H 6.223237 5.018841 2.685121 3.220260 5.143818 47 H 5.191406 6.788958 2.158253 4.541129 5.570201 21 22 23 24 25 21 N 0.000000 22 C 6.469527 0.000000 23 C 3.625747 3.460498 0.000000 24 C 5.796625 1.521840 2.347050 0.000000 25 C 5.833188 2.563103 2.370021 1.550403 0.000000 26 C 4.472922 3.300512 1.535239 2.395199 1.528868 27 C 4.092165 4.831465 4.537231 5.212720 5.862428 28 C 2.259554 4.431143 2.550897 4.096995 4.472888 29 C 2.593115 6.589325 4.962186 6.500661 6.861383 30 C 1.384465 5.802040 3.628951 5.435824 5.687255 31 C 1.303401 5.712280 2.522369 4.820112 4.763808 32 H 6.605813 5.953791 6.468472 6.408333 7.724779 33 H 8.243754 3.995710 6.642802 5.402010 6.415647 34 H 8.839962 7.774438 8.242718 7.912940 9.393976 35 H 11.027101 9.255810 10.604365 9.966522 11.446001 36 H 7.260970 3.830577 3.727397 2.697995 1.961910 37 H 5.989933 4.146023 5.353392 5.077394 5.987147 38 H 6.013881 5.778796 6.370688 6.559275 7.354140 39 H 4.315898 2.894846 3.029752 3.176021 4.079837 40 H 7.509330 1.095223 4.351547 2.168740 2.908556 41 H 6.108132 1.094377 3.494318 2.181290 2.780937 42 H 3.894492 4.232024 1.096610 2.879488 2.772743 43 H 6.535215 2.142521 3.048020 1.096889 2.195860 44 H 6.611863 2.629870 3.342181 2.212495 1.099800 45 H 4.598785 4.334835 2.207344 3.354391 2.183335 46 H 4.427190 3.221082 2.167852 2.815359 2.179584 47 H 2.130932 6.219695 2.794771 5.121387 4.884583 26 27 28 29 30 26 C 0.000000 27 C 5.035249 0.000000 28 C 3.364205 2.336343 0.000000 29 C 5.644408 2.378425 2.461378 0.000000 30 C 4.417667 2.725105 1.376864 1.470208 0.000000 31 C 3.465466 4.459442 2.192978 3.581969 2.135491 32 H 7.469853 3.944415 5.061405 5.276753 5.539323 33 H 6.663927 4.615817 6.011333 6.993262 7.043544 34 H 9.476579 7.255050 7.630930 8.229568 8.158604 35 H 11.537502 8.152160 9.488679 9.570263 9.979437 36 H 3.226309 7.680009 6.154783 8.596602 7.325086 37 H 5.650407 2.081215 3.900707 4.447302 4.685716 38 H 6.747623 2.010413 4.336956 3.862989 4.630054 39 H 3.618169 2.109040 2.072518 3.830421 3.301383 40 H 3.968448 5.818231 5.502215 7.644059 6.868734 41 H 3.112752 4.190110 4.016095 6.004230 5.331772 42 H 2.176614 5.488943 3.358233 5.645346 4.227163 43 H 3.275039 6.086251 4.949766 7.355271 6.261549 44 H 2.200090 6.239010 5.143701 7.421650 6.359629 45 H 1.091726 5.825141 3.994930 6.098390 4.814765 46 H 1.094984 4.371157 3.072660 5.149028 4.113047 47 H 3.665550 5.523560 3.221493 4.611783 3.193340 31 32 33 34 35 31 C 0.000000 32 H 6.774883 0.000000 33 H 8.068916 4.813858 0.000000 34 H 8.745807 3.568885 7.328954 0.000000 35 H 11.168506 4.453247 6.985480 3.876502 0.000000 36 H 6.046022 9.016610 7.809917 10.071533 12.429173 37 H 6.085181 3.555635 2.580218 6.843031 7.099760 38 H 6.463232 3.744872 3.940339 7.304556 7.193547 39 H 4.044252 3.999657 4.051605 6.665702 8.142771 40 H 6.704690 6.780575 4.209889 8.405016 9.729493 41 H 5.491055 5.964150 3.686213 8.235924 9.458036 42 H 2.630543 7.106790 7.604748 8.492046 11.166311 43 H 5.490559 6.721103 5.907507 7.723291 9.983903 44 H 5.629005 8.257431 6.265739 10.073495 11.842566 45 H 3.555563 8.438467 7.701401 10.407447 12.573658 46 H 3.681769 7.209097 6.061501 9.572928 11.301817 47 H 1.082280 7.653210 8.931003 9.327817 11.981234 36 37 38 39 40 36 H 0.000000 37 H 7.702749 0.000000 38 H 9.152210 1.717231 0.000000 39 H 5.762915 2.370583 3.524561 0.000000 40 H 3.778084 4.913411 6.591094 3.955319 0.000000 41 H 4.411695 3.561044 5.116528 2.539061 1.789494 42 H 3.567357 6.363830 7.353554 4.004286 5.022029 43 H 2.448391 5.836049 7.362049 3.992699 2.444588 44 H 2.325956 6.137881 7.552022 4.555044 2.644871 45 H 3.431688 6.620760 7.603202 4.609121 4.900723 46 H 4.076965 4.959927 5.986304 3.220370 3.926710 47 H 5.874202 7.073723 7.529290 4.925062 7.140771 41 42 43 44 45 41 H 0.000000 42 H 4.440776 0.000000 43 H 3.069846 3.255053 0.000000 44 H 2.682395 3.840684 2.828427 0.000000 45 H 4.131783 2.450307 4.097935 2.712966 0.000000 46 H 2.676939 3.062999 3.855106 2.446987 1.782202 47 H 6.108038 2.482016 5.664930 5.803751 3.503045 46 47 46 H 0.000000 47 H 4.126175 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.772470 -0.168952 0.527757 2 15 0 -1.035142 -2.480598 0.979299 3 15 0 -4.795760 0.866508 -1.241417 4 8 0 -2.090582 -1.568609 0.138885 5 8 0 -4.181346 -0.318482 -0.289768 6 8 0 0.251364 -2.221963 0.075682 7 8 0 -1.875280 0.855364 -0.309625 8 8 0 -0.660380 -1.606227 2.291447 9 8 0 -6.365606 0.667127 -1.048859 10 8 0 -4.551166 0.293220 -2.711013 11 8 0 4.653531 -3.311982 -1.544936 12 8 0 2.371345 -1.165025 -1.187480 13 8 0 -2.943096 0.080391 1.970341 14 8 0 -1.495604 -3.855690 1.214455 15 8 0 -4.230986 2.204761 -0.940091 16 8 0 2.655257 5.006193 0.744802 17 7 0 0.214770 1.480413 2.416959 18 7 0 3.537977 0.844850 -1.001750 19 7 0 1.760780 1.017645 0.729347 20 7 0 1.457149 3.234093 1.580192 21 7 0 4.141644 3.016008 -1.045158 22 6 0 1.559394 -2.719329 0.468999 23 6 0 3.672297 -0.574136 -1.236533 24 6 0 2.465586 -2.524511 -0.738006 25 6 0 3.961695 -2.781052 -0.422425 26 6 0 4.491895 -1.363497 -0.205937 27 6 0 1.153033 1.972515 1.548130 28 6 0 2.748811 1.511779 -0.094951 29 6 0 2.432404 3.806384 0.737550 30 6 0 3.123946 2.836237 -0.123900 31 6 0 4.365716 1.831803 -1.541448 32 1 0 -2.301433 1.739888 -0.341569 33 1 0 -1.362231 -1.628355 2.966915 34 1 0 -4.160166 0.969176 -3.289119 35 1 0 -6.732329 1.299213 -0.407744 36 1 0 4.331606 -4.211690 -1.712979 37 1 0 -0.200620 0.570101 2.277729 38 1 0 -0.374123 2.183915 2.838428 39 1 0 1.282335 0.162224 0.473804 40 1 0 1.487520 -3.779052 0.736086 41 1 0 1.902414 -2.144515 1.334786 42 1 0 4.101567 -0.690814 -2.238863 43 1 0 2.118386 -3.177759 -1.547872 44 1 0 4.093734 -3.421672 0.461731 45 1 0 5.568855 -1.303990 -0.374704 46 1 0 4.265641 -1.004788 0.803581 47 1 0 5.094893 1.582902 -2.301500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1597991 0.0830739 0.0657254 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4182.6064244141 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65845326 A.U. after 12 cycles Convg = 0.6945D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005714432 RMS 0.000951291 Step number 28 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 3.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00081 0.00381 0.00634 0.00717 0.01064 Eigenvalues --- 0.01332 0.01724 0.01870 0.02248 0.02310 Eigenvalues --- 0.02349 0.02569 0.02648 0.02844 0.03013 Eigenvalues --- 0.03070 0.03204 0.03392 0.03561 0.03714 Eigenvalues --- 0.04163 0.04415 0.04758 0.04952 0.05215 Eigenvalues --- 0.05261 0.05443 0.05478 0.05492 0.05546 Eigenvalues --- 0.05629 0.05776 0.05861 0.05960 0.06078 Eigenvalues --- 0.06437 0.06917 0.07411 0.07672 0.08402 Eigenvalues --- 0.09286 0.11277 0.11611 0.11905 0.12116 Eigenvalues --- 0.13719 0.13949 0.14287 0.14601 0.14636 Eigenvalues --- 0.14807 0.15546 0.15586 0.15848 0.16001 Eigenvalues --- 0.16010 0.16031 0.16184 0.16210 0.16282 Eigenvalues --- 0.16884 0.17435 0.17948 0.18564 0.19824 Eigenvalues --- 0.20313 0.20767 0.21150 0.21660 0.21915 Eigenvalues --- 0.22388 0.23538 0.23718 0.23946 0.24227 Eigenvalues --- 0.24906 0.24958 0.25009 0.25063 0.25190 Eigenvalues --- 0.25705 0.27463 0.27550 0.28201 0.31424 Eigenvalues --- 0.33845 0.34003 0.34070 0.34264 0.34277 Eigenvalues --- 0.34311 0.34384 0.34485 0.37456 0.38349 Eigenvalues --- 0.39110 0.39688 0.40405 0.41692 0.44065 Eigenvalues --- 0.45013 0.47943 0.50996 0.51138 0.51849 Eigenvalues --- 0.54333 0.55703 0.56445 0.58342 0.59565 Eigenvalues --- 0.60937 0.61259 0.61742 0.64374 0.67034 Eigenvalues --- 0.73765 0.76763 0.76844 0.77207 0.78562 Eigenvalues --- 0.80194 0.91553 0.92669 0.93668 0.95566 Eigenvalues --- 0.96507 0.97732 0.98375 1.00012 1.00068 Eigenvalues --- 1.00319 1.02813 1.13969 3.73671 32.30207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.542 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.69627 -0.00745 -0.68882 Cosine: 0.941 > 0.840 Length: 0.946 GDIIS step was calculated using 3 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.18167204 RMS(Int)= 0.02470778 Iteration 2 RMS(Cart)= 0.07941473 RMS(Int)= 0.00386986 Iteration 3 RMS(Cart)= 0.00615712 RMS(Int)= 0.00006182 Iteration 4 RMS(Cart)= 0.00003233 RMS(Int)= 0.00005724 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005724 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03254 0.00571 -0.00759 0.00973 0.00214 3.03468 R2 3.09110 -0.00225 0.01250 0.00181 0.01431 3.10541 R3 3.02083 -0.00082 -0.00606 -0.00609 -0.01216 3.00868 R4 2.78524 0.00111 0.00182 0.00287 0.00469 2.78993 R5 3.07740 0.00491 -0.00235 0.00883 0.00648 3.08388 R6 3.01085 0.00265 -0.00408 0.00270 -0.00137 3.00947 R7 3.06270 -0.00209 -0.00097 -0.00709 -0.00805 3.05465 R8 2.77616 0.00058 0.00017 0.00068 0.00084 2.77701 R9 3.09785 -0.00381 -0.00137 -0.01099 -0.01236 3.08549 R10 3.01247 0.00093 -0.00499 -0.00208 -0.00707 3.00540 R11 3.01658 0.00037 -0.00321 -0.00155 -0.00476 3.01182 R12 2.80336 0.00009 0.00569 0.00345 0.00914 2.81250 R13 2.74694 -0.00224 -0.00156 -0.01199 -0.01355 2.73339 R14 1.85637 0.00144 0.00717 0.00730 0.01447 1.87084 R15 1.84124 0.00071 0.00002 0.00100 0.00102 1.84225 R16 1.83707 0.00058 -0.00005 0.00058 0.00053 1.83760 R17 1.83606 0.00060 -0.00026 0.00015 -0.00011 1.83594 R18 2.68617 -0.00025 -0.00052 -0.00054 -0.00106 2.68512 R19 1.83347 -0.00008 0.00006 -0.00008 -0.00001 1.83346 R20 2.70173 0.00106 -0.00269 -0.00044 -0.00313 2.69861 R21 2.71168 0.00043 -0.00003 -0.00059 -0.00064 2.71104 R22 2.30613 -0.00021 0.00022 -0.00027 -0.00005 2.30608 R23 2.58925 -0.00042 0.00228 -0.00089 0.00139 2.59064 R24 1.90909 0.00030 0.00099 0.00052 0.00150 1.91060 R25 1.90792 0.00017 0.00032 0.00038 0.00070 1.90862 R26 2.72978 0.00025 0.00091 -0.00065 0.00026 2.73004 R27 2.59785 -0.00015 0.00049 0.00040 0.00094 2.59879 R28 2.63920 0.00025 0.00016 0.00004 0.00025 2.63945 R29 2.63990 0.00101 0.00021 0.00326 0.00349 2.64339 R30 2.60470 -0.00051 0.00199 0.00034 0.00236 2.60705 R31 1.91409 0.00028 0.00039 0.00090 0.00129 1.91538 R32 2.45308 -0.00044 -0.00030 -0.00055 -0.00087 2.45220 R33 2.66491 0.00140 -0.00208 0.00254 0.00043 2.66534 R34 2.61626 0.00036 -0.00034 0.00098 0.00057 2.61683 R35 2.46307 -0.00035 -0.00022 -0.00026 -0.00050 2.46257 R36 2.87586 0.00111 -0.00082 -0.00032 -0.00113 2.87473 R37 2.06967 0.00004 0.00016 0.00055 0.00071 2.07038 R38 2.06807 0.00040 -0.00036 0.00210 0.00175 2.06982 R39 2.90118 -0.00012 0.00022 -0.00027 -0.00002 2.90116 R40 2.07229 0.00003 0.00001 0.00049 0.00050 2.07279 R41 2.92984 0.00048 0.00042 0.00558 0.00598 2.93582 R42 2.07282 0.00019 -0.00017 0.00051 0.00034 2.07316 R43 2.88914 -0.00081 -0.00064 0.00007 -0.00056 2.88858 R44 2.07832 0.00007 0.00010 0.00024 0.00034 2.07867 R45 2.06306 0.00004 0.00002 -0.00012 -0.00010 2.06297 R46 2.06922 -0.00004 -0.00000 0.00007 0.00007 2.06929 R47 2.60190 -0.00013 0.00065 -0.00091 -0.00026 2.60163 R48 2.77829 0.00018 0.00021 -0.00015 0.00004 2.77833 R49 2.04521 0.00019 0.00005 0.00039 0.00044 2.04565 A1 1.73670 0.00160 -0.01246 0.00548 -0.00701 1.72969 A2 1.76548 -0.00039 0.00487 0.00051 0.00536 1.77084 A3 2.01964 -0.00071 -0.00197 0.00086 -0.00120 2.01844 A4 1.85478 -0.00222 0.00639 -0.01488 -0.00847 1.84630 A5 1.98770 -0.00036 0.00019 -0.00103 -0.00090 1.98680 A6 2.05927 0.00194 0.00174 0.00795 0.00966 2.06894 A7 1.71098 0.00249 -0.00764 -0.00223 -0.00989 1.70110 A8 1.83957 0.00016 -0.00033 -0.00000 -0.00036 1.83921 A9 1.98631 -0.00141 0.00192 0.00318 0.00506 1.99137 A10 1.75675 -0.00116 0.00239 -0.00444 -0.00205 1.75469 A11 2.08957 -0.00111 0.00125 -0.00306 -0.00182 2.08774 A12 2.03517 0.00130 0.00113 0.00513 0.00624 2.04141 A13 1.78090 0.00061 0.01309 0.01389 0.02696 1.80786 A14 1.78995 -0.00026 0.00549 0.00057 0.00609 1.79605 A15 1.97305 -0.00122 -0.00297 -0.01161 -0.01465 1.95840 A16 1.78972 -0.00047 -0.00490 -0.00506 -0.01011 1.77961 A17 2.05240 0.00017 0.00168 -0.00083 0.00077 2.05317 A18 2.04052 0.00113 -0.00925 0.00475 -0.00456 2.03597 A19 2.26371 0.00148 -0.00855 -0.01961 -0.02816 2.23556 A20 2.14942 -0.00002 -0.00192 -0.00042 -0.00234 2.14709 A21 2.11483 -0.00271 0.00372 -0.00469 -0.00097 2.11386 A22 1.92893 0.00165 -0.02006 0.00016 -0.01990 1.90902 A23 1.96324 0.00064 -0.00071 0.00263 0.00192 1.96516 A24 1.94962 0.00003 0.00471 0.00344 0.00815 1.95777 A25 1.93861 0.00008 0.00037 -0.00024 0.00012 1.93874 A26 1.89826 0.00011 -0.00025 0.00088 0.00063 1.89889 A27 1.92042 -0.00057 0.00196 -0.00330 -0.00154 1.91888 A28 2.11507 0.00008 0.00308 -0.00063 0.00242 2.11750 A29 1.99749 -0.00006 -0.00522 -0.00115 -0.00640 1.99109 A30 2.03260 -0.00000 -0.00313 0.00280 -0.00037 2.03223 A31 2.26158 -0.00029 0.00295 -0.00302 -0.00047 2.26111 A32 2.18494 0.00032 -0.00628 0.00370 -0.00291 2.18203 A33 1.82585 -0.00004 -0.00022 -0.00009 -0.00043 1.82542 A34 2.00129 -0.00016 0.00023 -0.00200 -0.00187 1.99943 A35 2.11722 0.00021 0.00312 -0.00335 -0.00040 2.11681 A36 2.08344 -0.00027 0.00666 -0.00346 0.00305 2.08649 A37 2.14321 -0.00017 0.00081 -0.00013 0.00059 2.14380 A38 1.83565 -0.00006 -0.00041 0.00022 -0.00023 1.83542 A39 1.85190 0.00450 0.00289 0.01600 0.01889 1.87079 A40 1.91559 -0.00199 0.00083 0.00162 0.00241 1.91799 A41 1.89272 -0.00058 -0.00139 0.00347 0.00217 1.89489 A42 1.93516 -0.00132 0.00040 -0.00289 -0.00261 1.93255 A43 1.95366 -0.00100 -0.00211 -0.01240 -0.01456 1.93910 A44 1.91331 0.00044 -0.00051 -0.00484 -0.00545 1.90786 A45 1.89209 0.00111 0.00155 0.00132 0.00290 1.89499 A46 1.82373 0.00013 0.00211 -0.00335 -0.00129 1.82245 A47 1.92153 -0.00034 0.00071 0.00314 0.00384 1.92537 A48 2.03264 -0.00141 -0.00450 -0.00065 -0.00512 2.02752 A49 1.86447 0.00014 -0.00256 0.00140 -0.00117 1.86330 A50 1.92825 0.00040 0.00302 -0.00158 0.00141 1.92967 A51 1.90774 0.00086 0.00218 0.00145 0.00366 1.91141 A52 1.85865 0.00003 0.00028 0.00299 0.00318 1.86183 A53 1.88827 0.00012 -0.00202 0.00051 -0.00151 1.88676 A54 1.97358 -0.00083 -0.00153 -0.01009 -0.01157 1.96202 A55 1.89744 0.00013 0.00087 0.00893 0.00974 1.90718 A56 1.93605 -0.00025 0.00018 -0.00355 -0.00332 1.93273 A57 1.95059 -0.00001 -0.00032 0.00350 0.00322 1.95380 A58 1.86434 -0.00053 0.00108 0.00112 0.00223 1.86658 A59 1.93783 0.00010 -0.00007 -0.00016 -0.00025 1.93758 A60 1.78242 0.00029 -0.00038 -0.00083 -0.00132 1.78110 A61 1.95613 -0.00015 0.00062 -0.00262 -0.00198 1.95416 A62 1.96558 0.00031 -0.00096 -0.00083 -0.00176 1.96382 A63 1.76862 0.00014 0.00258 0.00195 0.00446 1.77308 A64 1.97669 0.00006 -0.00094 0.00019 -0.00072 1.97596 A65 1.91787 -0.00014 0.00029 -0.00037 -0.00007 1.91781 A66 1.95061 -0.00035 -0.00079 -0.00057 -0.00133 1.94929 A67 1.94189 0.00027 0.00002 -0.00059 -0.00057 1.94132 A68 1.90551 0.00003 -0.00093 -0.00049 -0.00144 1.90407 A69 2.00873 -0.00043 0.00399 -0.00228 0.00171 2.01044 A70 2.08726 0.00032 -0.00382 0.00154 -0.00227 2.08500 A71 2.18566 0.00010 -0.00028 0.00064 0.00034 2.18600 A72 2.25499 -0.00044 0.00209 -0.00202 -0.00003 2.25497 A73 1.87172 0.00006 -0.00049 0.00039 -0.00005 1.87167 A74 2.15643 0.00038 -0.00147 0.00163 0.00012 2.15655 A75 2.11967 -0.00002 0.00064 -0.00043 0.00025 2.11992 A76 2.17287 0.00026 -0.00031 0.00105 0.00078 2.17364 A77 1.99064 -0.00023 -0.00034 -0.00062 -0.00102 1.98962 A78 1.91684 -0.00003 0.00055 -0.00036 0.00018 1.91702 A79 2.27835 -0.00006 -0.00123 -0.00028 -0.00150 2.27685 A80 2.08780 0.00009 0.00067 0.00056 0.00122 2.08902 A81 1.97471 0.00007 0.00059 -0.00014 0.00053 1.97524 A82 2.10386 -0.00000 -0.00093 -0.00003 -0.00101 2.10285 A83 2.20455 -0.00006 0.00034 0.00024 0.00053 2.20508 D1 -2.62411 -0.00154 0.09720 0.04071 0.13785 -2.48626 D2 1.75985 0.00046 0.09256 0.05472 0.14730 1.90715 D3 -0.48720 -0.00126 0.08782 0.04359 0.13145 -0.35575 D4 -2.31404 0.00021 -0.16633 -0.10853 -0.27483 -2.58887 D5 -0.48725 -0.00021 -0.16373 -0.10981 -0.27356 -0.76080 D6 1.80959 0.00022 -0.15588 -0.11258 -0.26847 1.54112 D7 2.90836 -0.00034 -0.05660 -0.05014 -0.10677 2.80158 D8 1.10250 -0.00132 -0.04661 -0.05215 -0.09876 1.00374 D9 -1.15346 -0.00033 -0.05409 -0.04341 -0.09746 -1.25092 D10 -1.90473 -0.00104 -0.08520 -0.07025 -0.15546 -2.06019 D11 -0.09925 -0.00144 -0.08517 -0.07565 -0.16082 -0.26007 D12 2.15216 -0.00063 -0.08260 -0.06670 -0.14929 2.00288 D13 3.03173 0.00171 -0.02266 0.00786 -0.01480 3.01692 D14 1.15683 0.00119 -0.02098 0.00932 -0.01166 1.14517 D15 -1.09831 0.00125 -0.02549 0.00851 -0.01698 -1.11529 D16 1.34674 -0.00176 -0.02278 -0.02693 -0.04970 1.29703 D17 3.11817 0.00057 -0.03025 -0.03073 -0.06098 3.05718 D18 -0.87540 -0.00095 -0.02587 -0.03491 -0.06079 -0.93619 D19 -2.56226 0.00091 0.23207 0.14707 0.37928 -2.18298 D20 1.87154 0.00132 0.23202 0.14822 0.38016 2.25170 D21 -0.34116 0.00083 0.24143 0.14885 0.39023 0.04907 D22 1.73821 -0.00102 0.01653 -0.00439 0.01226 1.75047 D23 -2.69541 -0.00126 0.02483 -0.00117 0.02361 -2.67179 D24 -0.43075 -0.00004 0.00930 0.00023 0.00945 -0.42130 D25 -2.31851 0.00029 0.10051 0.06230 0.16280 -2.15572 D26 2.12209 -0.00014 0.08638 0.04882 0.13529 2.25739 D27 -0.14987 -0.00078 0.09523 0.05082 0.14597 -0.00390 D28 2.95527 -0.00045 -0.01274 0.05898 0.04625 3.00152 D29 0.86340 -0.00042 -0.01532 0.05227 0.03689 0.90030 D30 -1.22634 0.00057 -0.01436 0.05510 0.04078 -1.18556 D31 -1.19684 0.00020 0.00103 0.02043 0.02141 -1.17543 D32 -3.13262 0.00016 0.00104 0.01913 0.02021 -3.11241 D33 1.00137 0.00006 0.00155 0.01952 0.02107 1.02244 D34 -2.63086 0.00069 0.01555 -0.02763 -0.01207 -2.64294 D35 -0.45222 -0.00030 0.01229 -0.02964 -0.01733 -0.46956 D36 1.61853 0.00007 0.01734 -0.03182 -0.01449 1.60404 D37 2.18185 0.00001 -0.00999 0.02652 0.01655 2.19840 D38 0.04432 0.00050 -0.00957 0.03604 0.02647 0.07079 D39 -2.03788 0.00072 -0.00888 0.03833 0.02945 -2.00843 D40 -0.31187 -0.00008 0.00061 -0.00510 -0.00448 -0.31635 D41 2.88602 -0.00000 0.00268 -0.00328 -0.00060 2.88542 D42 -2.89354 -0.00012 0.01166 -0.00787 0.00378 -2.88975 D43 0.30436 -0.00004 0.01372 -0.00605 0.00766 0.31202 D44 0.72847 0.00057 0.02433 0.01480 0.03909 0.76756 D45 -1.32064 0.00049 0.02333 0.01855 0.04187 -1.27877 D46 2.79874 0.00083 0.02459 0.01996 0.04451 2.84326 D47 -2.59548 0.00050 -0.01024 0.01975 0.00952 -2.58596 D48 1.63860 0.00041 -0.01125 0.02349 0.01230 1.65090 D49 -0.52520 0.00076 -0.00999 0.02490 0.01494 -0.51026 D50 -0.14489 0.00016 -0.03437 -0.00043 -0.03494 -0.17983 D51 2.98693 -0.00005 -0.02578 -0.00002 -0.02596 2.96097 D52 -3.13272 0.00018 -0.00479 -0.00499 -0.00976 3.14071 D53 -0.00090 -0.00002 0.00381 -0.00458 -0.00077 -0.00168 D54 -2.99896 0.00025 0.02442 0.00441 0.02867 -2.97030 D55 0.15401 0.00009 0.02444 -0.00222 0.02211 0.17613 D56 -0.00232 0.00016 -0.00273 0.00796 0.00523 0.00292 D57 -3.13253 -0.00000 -0.00271 0.00133 -0.00132 -3.13384 D58 -3.08903 -0.00018 0.01295 -0.01902 -0.00605 -3.09508 D59 -0.00738 -0.00026 0.01064 -0.02093 -0.01028 -0.01766 D60 0.47764 0.00042 -0.01236 0.00362 -0.00872 0.46893 D61 -2.72389 0.00034 -0.01467 0.00171 -0.01294 -2.73683 D62 3.13192 0.00004 -0.00430 0.01606 0.01175 -3.13951 D63 0.00153 0.00028 -0.01417 0.01561 0.00146 0.00299 D64 -0.42591 -0.00043 0.01953 -0.00608 0.01349 -0.41242 D65 2.72689 -0.00019 0.00966 -0.00654 0.00319 2.73008 D66 3.11726 0.00007 0.00201 0.01065 0.01268 3.12994 D67 0.03810 0.00017 0.00418 0.01276 0.01694 0.05504 D68 3.08143 0.00025 -0.01666 0.00304 -0.01361 3.06782 D69 -0.05658 -0.00009 -0.01461 0.00146 -0.01314 -0.06972 D70 -0.00493 0.00020 0.00205 0.00454 0.00660 0.00166 D71 -3.12464 0.00012 0.00270 0.00878 0.01145 -3.11319 D72 0.00446 -0.00022 0.00046 -0.00774 -0.00730 -0.00284 D73 3.13388 -0.00004 0.00042 -0.00067 -0.00030 3.13359 D74 0.90548 0.00132 -0.00854 -0.01742 -0.02594 0.87955 D75 2.97265 0.00141 -0.00767 -0.01903 -0.02677 2.94588 D76 -1.15223 0.00061 -0.00785 -0.02399 -0.03191 -1.18414 D77 2.98454 0.00091 -0.00561 -0.00748 -0.01305 2.97148 D78 -1.23148 0.00100 -0.00474 -0.00909 -0.01388 -1.24536 D79 0.92682 0.00019 -0.00492 -0.01406 -0.01902 0.90780 D80 -1.15609 -0.00019 -0.00749 -0.02466 -0.03203 -1.18812 D81 0.91108 -0.00010 -0.00662 -0.02628 -0.03286 0.87822 D82 3.06938 -0.00090 -0.00679 -0.03124 -0.03800 3.03138 D83 0.67167 0.00019 -0.00942 0.01223 0.00278 0.67446 D84 2.76342 -0.00012 -0.00923 0.01283 0.00358 2.76700 D85 -1.38366 -0.00014 -0.01088 0.01206 0.00116 -1.38250 D86 2.75801 0.00086 -0.00855 0.01110 0.00254 2.76055 D87 -1.43343 0.00055 -0.00836 0.01170 0.00334 -1.43008 D88 0.70267 0.00053 -0.01001 0.01093 0.00093 0.70360 D89 -1.39450 0.00032 -0.01291 0.01120 -0.00172 -1.39622 D90 0.69725 0.00001 -0.01272 0.01180 -0.00092 0.69633 D91 2.83335 -0.00001 -0.01437 0.01103 -0.00333 2.83001 D92 -1.60811 0.00006 0.00203 -0.02988 -0.02783 -1.63595 D93 0.37902 -0.00041 0.00295 -0.02759 -0.02464 0.35439 D94 2.48693 0.00006 0.00189 -0.03036 -0.02847 2.45846 D95 2.57959 -0.00053 0.00004 -0.02771 -0.02765 2.55194 D96 -1.71646 -0.00100 0.00096 -0.02543 -0.02445 -1.74091 D97 0.39145 -0.00053 -0.00010 -0.02820 -0.02829 0.36316 D98 0.44268 0.00009 -0.00012 -0.02941 -0.02956 0.41313 D99 2.42982 -0.00038 0.00080 -0.02712 -0.02636 2.40346 D100 -1.74546 0.00009 -0.00026 -0.02989 -0.03019 -1.77565 D101 1.42635 0.00002 0.00399 0.01383 0.01782 1.44417 D102 -0.68383 0.00003 0.00396 0.01274 0.01669 -0.66714 D103 -2.81899 0.00004 0.00572 0.01420 0.01990 -2.79909 D104 -0.62366 0.00012 0.00409 0.00984 0.01393 -0.60972 D105 -2.73384 0.00013 0.00405 0.00875 0.01280 -2.72103 D106 1.41419 0.00014 0.00581 0.01021 0.01601 1.43020 D107 -2.72499 -0.00003 0.00406 0.01388 0.01795 -2.70705 D108 1.44801 -0.00002 0.00402 0.01278 0.01682 1.46483 D109 -0.68715 -0.00000 0.00578 0.01424 0.02002 -0.66713 D110 0.00362 -0.00010 -0.00377 0.00023 -0.00354 0.00008 D111 3.12608 -0.00004 -0.00436 -0.00348 -0.00783 3.11826 D112 3.13612 -0.00030 0.00428 0.00059 0.00482 3.14094 D113 -0.02460 -0.00024 0.00368 -0.00313 0.00053 -0.02407 D114 0.02940 -0.00015 0.01209 -0.01219 -0.00007 0.02933 D115 -3.08851 -0.00023 0.01280 -0.00759 0.00520 -3.08331 D116 -3.11590 0.00020 0.00996 -0.01056 -0.00056 -3.11646 D117 0.04937 0.00012 0.01067 -0.00596 0.00471 0.05409 Item Value Threshold Converged? Maximum Force 0.005714 0.002500 NO RMS Force 0.000951 0.001667 YES Maximum Displacement 1.484237 0.010000 NO RMS Displacement 0.229282 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.911230 0.000000 3 P 2.879340 5.542157 0.000000 4 O 1.605885 1.631918 3.981452 0.000000 5 O 1.643310 3.979838 1.632771 2.472742 0.000000 6 O 3.738073 1.592545 6.279080 2.423782 4.868724 7 O 1.592124 3.739812 3.159313 2.475857 2.580466 8 O 3.086956 1.616450 5.945521 2.583647 4.523881 9 O 3.893157 6.399691 1.590390 4.984492 2.532776 10 O 3.914807 6.165492 1.593787 4.556302 2.523596 11 O 8.423744 6.287880 10.760030 7.184961 9.521919 12 O 5.614875 4.246151 7.858473 4.659394 6.781440 13 O 1.476368 3.284684 3.658280 2.609781 2.615524 14 O 3.898950 1.469528 6.203437 2.604024 4.571900 15 O 3.091519 5.960640 1.488309 4.457907 2.591912 16 O 7.619181 8.364465 9.084701 8.122626 8.904582 17 N 3.951619 4.422252 6.298181 4.450393 5.538568 18 N 6.671088 5.982278 8.757464 6.197165 7.969721 19 N 4.779812 4.490447 7.128546 4.657986 6.288133 20 N 5.634042 6.283445 7.497487 6.141715 7.070523 21 N 7.892070 7.816504 9.645274 7.803065 9.167657 22 C 5.068844 2.647482 7.701369 3.826365 6.285428 23 C 6.789429 5.533078 9.011450 5.984739 8.031895 24 C 5.964463 3.909972 8.374248 4.740293 7.096664 25 C 7.344287 5.188191 9.848577 6.186175 8.570611 26 C 7.453538 5.741244 9.937126 6.561621 8.804997 27 C 4.674680 5.011857 6.869817 4.998013 6.207364 28 C 5.910519 5.605586 8.030831 5.719562 7.310218 29 C 6.667920 7.197492 8.379984 7.041278 8.029583 30 C 6.765941 6.844322 8.629535 6.812725 8.121988 31 C 7.804688 7.348065 9.678427 7.455059 9.051805 32 H 2.135647 4.662833 2.762206 3.337224 2.718837 33 H 3.062333 2.185005 5.784446 2.897417 4.393643 34 H 4.361618 6.654259 2.144289 5.026946 3.205372 35 H 4.123483 6.729106 2.154580 5.399645 3.052881 36 H 8.562986 6.256230 10.860442 7.207602 9.561362 37 H 3.218963 3.447979 5.813574 3.563528 4.852291 38 H 4.128205 5.101590 6.164181 4.942294 5.604233 39 H 4.148392 3.551339 6.626964 3.783000 5.632329 40 H 5.616630 2.855856 8.220626 4.248411 6.710560 41 H 5.172830 2.954330 7.948971 4.184957 6.569894 42 H 7.546625 6.321650 9.584827 6.683104 8.665196 43 H 6.231090 4.155254 8.431130 4.862964 7.153053 44 H 7.610684 5.206797 10.249193 6.431008 8.878521 45 H 8.523429 6.822227 10.974884 7.649087 9.875590 46 H 7.118975 5.474272 9.723900 6.366611 8.581544 47 H 8.647556 8.039579 10.462688 8.179266 9.827391 6 7 8 9 10 6 O 0.000000 7 O 3.940181 0.000000 8 O 2.467908 3.818546 0.000000 9 O 7.393199 4.552050 6.741188 0.000000 10 O 6.697213 3.983045 6.893269 2.473947 0.000000 11 O 4.829038 8.111705 6.726259 12.042860 10.877457 12 O 2.692666 5.039253 4.603498 9.235826 8.093444 13 O 4.384648 2.638313 2.806696 4.240149 4.990552 14 O 2.647450 4.994475 2.631849 6.802116 6.718134 15 O 6.514604 2.767691 6.060711 2.634469 2.623606 16 O 7.688790 6.370790 7.552199 10.378818 9.865598 17 N 4.441522 3.546767 3.227873 7.324826 7.436186 18 N 4.633976 5.688689 5.830360 10.215147 9.126986 19 N 3.673545 3.976113 3.869878 8.438340 7.863683 20 N 5.837871 4.635485 5.331584 8.710519 8.453277 21 N 6.642225 6.649541 7.423924 11.122020 10.080875 22 C 1.446449 5.203926 3.062728 8.797220 8.138996 23 C 4.023174 6.050541 5.635210 10.429575 9.278116 24 C 2.388910 5.755388 4.425254 9.621853 8.613427 25 C 3.784532 7.100392 5.426761 11.090268 10.141130 26 C 4.333944 6.954420 5.661331 11.255833 10.327811 27 C 4.587896 3.856912 4.076405 8.081134 7.818470 28 C 4.524534 4.892847 5.168640 9.438244 8.600866 29 C 6.487524 5.482682 6.415942 9.700880 9.160449 30 C 5.852068 5.581505 6.292030 10.045543 9.227607 31 C 6.008505 6.662859 7.156766 11.178441 9.994868 32 H 4.929502 0.990005 4.633165 4.155376 3.707808 33 H 3.358338 4.061882 0.974879 6.376435 6.874840 34 H 6.996753 4.066678 7.341842 3.193238 0.971540 35 H 7.780448 4.775875 6.846598 0.972415 3.313553 36 H 4.883114 8.391009 6.864755 12.084305 10.911419 37 H 3.649573 3.129875 2.246342 6.801567 6.930096 38 H 5.302215 3.732365 3.878320 7.083710 7.424599 39 H 2.667121 3.525017 3.156595 7.925388 7.294445 40 H 2.090694 5.989427 3.435209 9.193651 8.623396 41 H 2.073872 5.274676 2.750723 9.018257 8.569071 42 H 4.754839 6.740200 6.597176 11.045571 9.690207 43 H 2.691190 6.079157 5.009688 9.667023 8.481754 44 H 4.024719 7.559253 5.319567 11.390945 10.639026 45 H 5.413178 7.965365 6.709100 12.315531 11.339938 46 H 4.254212 6.683624 5.100956 10.983221 10.278970 47 H 6.603300 7.516110 7.981355 11.987294 10.657339 11 12 13 14 15 11 O 0.000000 12 O 3.176898 0.000000 13 O 9.058283 6.372533 0.000000 14 O 6.790160 5.300656 4.136520 0.000000 15 O 10.804493 7.733282 3.704496 6.886676 0.000000 16 O 8.854971 6.490257 7.721459 9.812955 7.928450 17 N 7.651429 4.994655 3.571924 5.754593 5.625519 18 N 4.353346 2.332538 7.259151 7.238516 8.236339 19 N 5.690818 2.991427 5.044843 5.892268 6.549891 20 N 7.926958 5.301204 5.575644 7.708171 6.508332 21 N 6.371835 4.548462 8.371237 9.178640 8.812054 22 C 3.727725 2.414625 5.503782 3.343022 7.864528 23 C 2.942909 1.428042 7.443504 6.601963 8.720520 24 C 2.466262 1.434619 6.617564 4.638887 8.453396 25 C 1.420902 2.398078 7.842777 5.809893 9.844721 26 C 2.371008 2.342656 7.887140 6.640040 9.702724 27 C 7.059716 4.363444 4.649375 6.428541 6.091144 28 C 5.392666 2.931405 6.328344 6.976339 7.376522 29 C 7.798753 5.350579 6.808375 8.639358 7.350374 30 C 6.495378 4.221682 7.117797 8.251617 7.771999 31 C 5.163557 3.614929 8.402405 8.622917 9.022720 32 H 9.016062 5.897240 2.947630 5.863627 1.970368 33 H 7.673210 5.566491 2.365625 2.861703 5.943629 34 H 10.936048 8.086178 5.498660 7.340845 2.645020 35 H 12.479419 9.619782 4.161942 7.183095 2.719017 36 H 0.970224 3.673202 9.225999 6.559289 11.035475 37 H 7.321456 4.686764 2.844052 4.756946 5.365271 38 H 8.654483 5.942029 3.551308 6.385800 5.349411 39 H 5.265745 2.417006 4.549006 4.948343 6.244735 40 H 3.907124 3.363525 5.977403 3.037041 8.539595 41 H 4.111449 2.752449 5.356684 3.783751 7.963429 42 H 2.792716 2.080893 8.325425 7.315482 9.323210 43 H 2.535476 2.059076 7.042007 4.670762 8.655413 44 H 2.085651 3.279115 7.941560 5.649671 10.299131 45 H 2.492884 3.299974 8.942801 7.679128 10.694622 46 H 3.312840 2.749947 7.364074 6.432794 9.424620 47 H 4.987511 4.015808 9.325580 9.239720 9.865192 16 17 18 19 20 16 O 0.000000 17 N 4.601249 0.000000 18 N 4.598962 4.814697 0.000000 19 N 4.089629 2.338477 2.488523 0.000000 20 N 2.296785 2.305037 4.087936 2.394945 0.000000 21 N 3.061155 5.457387 2.254223 3.580762 3.760645 22 C 7.850768 4.883088 4.352531 3.795008 6.106749 23 C 6.007508 5.441813 1.444673 3.173480 5.229867 24 C 7.694325 5.611987 3.548326 3.922623 6.313850 25 C 7.968847 6.342671 3.698048 4.531180 6.802334 26 C 6.669697 5.747284 2.529868 3.717821 5.759061 27 C 3.479038 1.370906 3.670973 1.398822 1.297650 28 C 3.595816 3.571399 1.375222 1.379593 2.728177 29 C 1.220323 3.625928 3.608785 2.870649 1.410435 30 C 2.384385 4.094451 2.215578 2.428712 2.416104 31 C 4.268738 5.749791 1.396736 3.551758 4.490886 32 H 6.357039 3.922275 6.308118 4.587710 4.781523 33 H 8.011506 3.480025 6.709379 4.599014 5.734389 34 H 9.523487 7.550975 8.940044 7.830442 8.307363 35 H 10.252745 7.184692 10.458225 8.531847 8.577199 36 H 9.684832 8.161952 5.175745 6.325360 8.635088 37 H 5.493923 1.011044 4.989599 2.545524 3.214876 38 H 4.629716 1.009997 5.642525 3.220239 2.450758 39 H 5.045352 2.581748 2.783210 1.013576 3.272843 40 H 8.908921 5.738981 5.366331 4.850335 7.118726 41 H 7.272341 4.210472 4.162759 3.275261 5.462546 42 H 6.593144 6.456628 2.050385 4.157607 6.087790 43 H 8.536402 6.468876 4.292499 4.823344 7.203422 44 H 8.520743 6.517746 4.538617 4.990526 7.204812 45 H 6.997420 6.618367 3.016064 4.563093 6.381637 46 H 6.185282 4.981121 2.679754 3.178343 5.094528 47 H 5.190770 6.792605 2.157960 4.542453 5.570139 21 22 23 24 25 21 N 0.000000 22 C 6.495108 0.000000 23 C 3.623270 3.467406 0.000000 24 C 5.800077 1.521240 2.344151 0.000000 25 C 5.825858 2.555408 2.374105 1.553567 0.000000 26 C 4.457427 3.307593 1.535227 2.396165 1.528572 27 C 4.092517 4.884249 4.540970 5.242246 5.853909 28 C 2.259834 4.464254 2.551187 4.111012 4.465290 29 C 2.592511 6.632705 4.961930 6.518945 6.848661 30 C 1.384766 5.836051 3.627455 5.447299 5.676366 31 C 1.303138 5.729627 2.520700 4.818070 4.764993 32 H 6.988487 6.178351 6.818509 6.697192 8.015327 33 H 8.179222 3.993865 6.587170 5.388463 6.368100 34 H 9.736534 8.413825 9.184597 8.744992 10.250750 35 H 11.249606 9.142767 10.759532 10.032837 11.453257 36 H 7.260762 3.805968 3.736305 2.693655 1.961826 37 H 5.994914 4.213458 5.368531 5.125080 5.996235 38 H 6.007993 5.843179 6.375804 6.598924 7.351641 39 H 4.319466 2.935089 3.037535 3.206233 4.079999 40 H 7.533996 1.095598 4.356672 2.166617 2.903195 41 H 6.148998 1.095300 3.503332 2.171093 2.742746 42 H 3.890330 4.232365 1.096875 2.872417 2.779346 43 H 6.528528 2.149294 3.032371 1.097069 2.196386 44 H 6.594809 2.610302 3.341614 2.214028 1.099982 45 H 4.573868 4.339682 2.206788 3.352925 2.182089 46 H 4.408896 3.241153 2.167818 2.824076 2.178940 47 H 2.131177 6.228314 2.792352 5.111545 4.890764 26 27 28 29 30 26 C 0.000000 27 C 5.009029 0.000000 28 C 3.341597 2.337549 0.000000 29 C 5.616007 2.378609 2.462151 0.000000 30 C 4.393056 2.724944 1.376725 1.470230 0.000000 31 C 3.464778 4.460346 2.193110 3.581428 2.135346 32 H 7.776555 4.233521 5.427730 5.618645 5.913149 33 H 6.594763 4.557441 5.946410 6.934713 6.979463 34 H 10.337157 7.783707 8.438283 8.893347 8.959207 35 H 11.537383 8.022845 9.576114 9.632246 10.110326 36 H 3.227212 7.686917 6.159355 8.596666 7.325333 37 H 5.642004 2.083920 3.907729 4.449072 4.689605 38 H 6.725392 2.007337 4.335096 3.855267 4.624102 39 H 3.601521 2.111053 2.075991 3.834201 3.304571 40 H 3.980607 5.876744 5.535723 7.690478 6.903461 41 H 3.104337 4.252452 4.060584 6.061188 5.379503 42 H 2.177825 5.498859 3.362808 5.648530 4.228157 43 H 3.266372 6.132291 4.965297 7.379153 6.272271 44 H 2.198727 6.203411 5.118748 7.387317 6.331996 45 H 1.091674 5.787754 3.964551 6.055628 4.778581 46 H 1.095020 4.326873 3.038418 5.107977 4.078911 47 H 3.677042 5.524662 3.221663 4.611495 3.193575 31 32 33 34 35 31 C 0.000000 32 H 7.151081 0.000000 33 H 8.004186 4.748651 0.000000 34 H 9.695747 3.682590 7.402655 0.000000 35 H 11.400869 4.282707 6.387626 3.912522 0.000000 36 H 6.050877 9.326288 7.784792 11.026059 12.566400 37 H 6.092061 3.683619 2.526633 7.147730 6.732893 38 H 6.459427 3.865499 3.911154 7.527810 6.821744 39 H 4.046835 4.299028 3.981414 7.338612 8.099753 40 H 6.720433 6.973152 4.245821 8.986241 9.565382 41 H 5.523900 6.201357 3.662152 8.836023 9.253425 42 H 2.623227 7.480815 7.558358 9.533375 11.437559 43 H 5.471541 7.024759 5.938572 8.620301 10.171929 44 H 5.626570 8.494223 6.196942 10.832162 11.714877 45 H 3.552419 8.755900 7.627622 11.309648 12.591702 46 H 3.682776 7.480760 5.978835 10.328943 11.180190 47 H 1.082513 8.026011 8.866584 10.329908 12.264048 36 37 38 39 40 36 H 0.000000 37 H 7.728262 0.000000 38 H 9.166637 1.718025 0.000000 39 H 5.780918 2.375911 3.526097 0.000000 40 H 3.739023 4.992765 6.668503 3.996987 0.000000 41 H 4.360543 3.630662 5.186689 2.581153 1.787108 42 H 3.581658 6.386318 7.365187 4.021328 5.016681 43 H 2.438463 5.911199 7.427221 4.041041 2.444198 44 H 2.333053 6.117915 7.520605 4.529589 2.637987 45 H 3.431216 6.604033 7.568489 4.588912 4.909936 46 H 4.076235 4.934209 5.946885 3.184807 3.957872 47 H 5.879813 7.081031 7.525775 4.927191 7.146518 41 42 43 44 45 41 H 0.000000 42 H 4.442557 0.000000 43 H 3.067265 3.228866 0.000000 44 H 2.614156 3.847048 2.838650 0.000000 45 H 4.119962 2.450805 4.083162 2.716838 0.000000 46 H 2.683639 3.063597 3.858500 2.439290 1.781279 47 H 6.132998 2.467795 5.629579 5.813170 3.519635 46 47 46 H 0.000000 47 H 4.142371 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.780809 -0.175470 0.380016 2 15 0 -0.999589 -2.425562 0.869508 3 15 0 -5.083817 0.789287 -1.053858 4 8 0 -1.993349 -1.509060 -0.044616 5 8 0 -4.180249 -0.426305 -0.444070 6 8 0 0.321272 -2.226723 0.002334 7 8 0 -1.988024 0.934923 -0.440579 8 8 0 -0.645570 -1.518258 2.159616 9 8 0 -6.522618 0.536967 -0.424950 10 8 0 -5.302787 0.344778 -2.568659 11 8 0 4.838239 -3.368265 -1.267901 12 8 0 2.517598 -1.200845 -1.169921 13 8 0 -2.969821 0.020398 1.831075 14 8 0 -1.502164 -3.782317 1.126701 15 8 0 -4.457628 2.121234 -0.832796 16 8 0 2.773278 5.035181 0.610541 17 7 0 0.207675 1.592984 2.265972 18 7 0 3.673333 0.816769 -0.984877 19 7 0 1.828499 1.056593 0.667945 20 7 0 1.522847 3.300193 1.448073 21 7 0 4.309821 2.978092 -1.056219 22 6 0 1.598946 -2.725826 0.461314 23 6 0 3.817692 -0.610143 -1.158548 24 6 0 2.587775 -2.547720 -0.680906 25 6 0 4.057029 -2.784022 -0.234783 26 6 0 4.566473 -1.355440 -0.044644 27 6 0 1.196751 2.044302 1.430853 28 6 0 2.859865 1.516383 -0.124617 29 6 0 2.538190 3.837874 0.629963 30 6 0 3.253328 2.834814 -0.172549 31 6 0 4.532547 1.780151 -1.518279 32 1 0 -2.548495 1.747085 -0.520427 33 1 0 -1.387950 -1.455244 2.788337 34 1 0 -4.989765 1.029640 -3.182558 35 1 0 -6.696720 1.115611 0.336923 36 1 0 4.518848 -4.270059 -1.429429 37 1 0 -0.221453 0.687501 2.131216 38 1 0 -0.387117 2.322468 2.632264 39 1 0 1.350524 0.198413 0.418138 40 1 0 1.509584 -3.782774 0.735560 41 1 0 1.903724 -2.147996 1.340465 42 1 0 4.313708 -0.762568 -2.124917 43 1 0 2.317791 -3.223084 -1.502218 44 1 0 4.116025 -3.378735 0.688687 45 1 0 5.652192 -1.297910 -0.142919 46 1 0 4.273582 -0.956755 0.932256 47 1 0 5.286520 1.502284 -2.243640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1664692 0.0786817 0.0620507 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4157.4935049727 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65973254 A.U. after 13 cycles Convg = 0.7144D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005691818 RMS 0.001045603 Step number 29 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 9.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00379 0.00638 0.00714 0.01027 Eigenvalues --- 0.01269 0.01579 0.01822 0.02211 0.02310 Eigenvalues --- 0.02342 0.02501 0.02602 0.02823 0.03015 Eigenvalues --- 0.03061 0.03167 0.03395 0.03561 0.03714 Eigenvalues --- 0.04147 0.04444 0.04766 0.04924 0.05206 Eigenvalues --- 0.05272 0.05443 0.05471 0.05504 0.05549 Eigenvalues --- 0.05653 0.05823 0.05921 0.06046 0.06071 Eigenvalues --- 0.06476 0.06885 0.07377 0.07649 0.08381 Eigenvalues --- 0.09235 0.11236 0.11651 0.11962 0.12120 Eigenvalues --- 0.13816 0.13959 0.14297 0.14625 0.14627 Eigenvalues --- 0.14918 0.15558 0.15585 0.15863 0.16003 Eigenvalues --- 0.16009 0.16026 0.16187 0.16212 0.16460 Eigenvalues --- 0.16824 0.17422 0.18014 0.18556 0.19711 Eigenvalues --- 0.20304 0.20737 0.20939 0.21666 0.22039 Eigenvalues --- 0.22311 0.23545 0.23809 0.24049 0.24233 Eigenvalues --- 0.24915 0.24984 0.24998 0.25042 0.25254 Eigenvalues --- 0.25839 0.27526 0.27610 0.28306 0.32753 Eigenvalues --- 0.33799 0.33945 0.34073 0.34254 0.34277 Eigenvalues --- 0.34304 0.34395 0.34499 0.37402 0.38129 Eigenvalues --- 0.39620 0.40153 0.40415 0.41690 0.44064 Eigenvalues --- 0.45033 0.47924 0.51040 0.51203 0.51915 Eigenvalues --- 0.54470 0.55649 0.56363 0.58336 0.59553 Eigenvalues --- 0.60948 0.61171 0.61736 0.64350 0.67034 Eigenvalues --- 0.73711 0.76802 0.76863 0.78073 0.78686 Eigenvalues --- 0.80905 0.91587 0.93111 0.93578 0.95581 Eigenvalues --- 0.96993 0.97760 0.98366 1.00004 1.00072 Eigenvalues --- 1.00818 1.03729 1.13368 3.73455 32.27165 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.50104 -0.27257 0.37004 -0.59851 Cosine: 0.866 > 0.710 Length: 1.097 GDIIS step was calculated using 4 of the last 29 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.18349962 RMS(Int)= 0.02852199 Iteration 2 RMS(Cart)= 0.08492752 RMS(Int)= 0.00746808 Iteration 3 RMS(Cart)= 0.02376614 RMS(Int)= 0.00042267 Iteration 4 RMS(Cart)= 0.00062613 RMS(Int)= 0.00007244 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00007244 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03468 0.00378 -0.00439 0.01014 0.00575 3.04044 R2 3.10541 -0.00463 0.01325 -0.00172 0.01152 3.11693 R3 3.00868 0.00020 -0.00804 -0.00416 -0.01220 2.99647 R4 2.78993 0.00068 0.00286 0.00278 0.00564 2.79557 R5 3.08388 0.00569 0.00110 0.01041 0.01151 3.09539 R6 3.00947 0.00349 -0.00295 0.00496 0.00201 3.01148 R7 3.05465 -0.00011 -0.00340 -0.00312 -0.00652 3.04812 R8 2.77701 0.00007 0.00041 0.00041 0.00082 2.77782 R9 3.08549 -0.00253 -0.00542 -0.00822 -0.01364 3.07185 R10 3.00540 0.00279 -0.00566 0.00265 -0.00300 3.00240 R11 3.01182 0.00074 -0.00359 -0.00005 -0.00364 3.00818 R12 2.81250 -0.00223 0.00690 0.00010 0.00700 2.81950 R13 2.73339 0.00028 -0.00547 -0.00788 -0.01335 2.72004 R14 1.87084 -0.00153 0.00951 0.00422 0.01373 1.88457 R15 1.84225 0.00133 0.00045 0.00296 0.00342 1.84567 R16 1.83760 0.00017 0.00017 0.00094 0.00111 1.83870 R17 1.83594 0.00047 -0.00015 0.00101 0.00085 1.83680 R18 2.68512 -0.00016 -0.00067 -0.00120 -0.00187 2.68324 R19 1.83346 -0.00005 0.00002 -0.00011 -0.00009 1.83337 R20 2.69861 0.00158 -0.00266 0.00196 -0.00069 2.69792 R21 2.71104 0.00011 -0.00018 -0.00111 -0.00130 2.70973 R22 2.30608 -0.00039 0.00017 -0.00080 -0.00063 2.30545 R23 2.59064 -0.00066 0.00176 0.00045 0.00221 2.59285 R24 1.91060 -0.00058 0.00105 0.00027 0.00131 1.91191 R25 1.90862 -0.00012 0.00039 0.00052 0.00091 1.90952 R26 2.73004 -0.00033 0.00075 -0.00005 0.00069 2.73073 R27 2.59879 -0.00113 0.00063 -0.00023 0.00048 2.59927 R28 2.63945 0.00027 0.00031 0.00066 0.00104 2.64049 R29 2.64339 -0.00072 0.00080 0.00259 0.00340 2.64679 R30 2.60705 -0.00186 0.00164 -0.00117 0.00051 2.60756 R31 1.91538 -0.00040 0.00047 0.00033 0.00081 1.91619 R32 2.45220 -0.00038 -0.00042 -0.00114 -0.00158 2.45062 R33 2.66534 0.00152 -0.00120 0.00452 0.00328 2.66861 R34 2.61683 0.00042 0.00001 0.00160 0.00151 2.61834 R35 2.46257 0.00001 -0.00034 -0.00038 -0.00076 2.46182 R36 2.87473 0.00134 -0.00093 0.00235 0.00142 2.87614 R37 2.07038 -0.00003 0.00035 0.00042 0.00076 2.07114 R38 2.06982 0.00028 0.00039 0.00170 0.00208 2.07190 R39 2.90116 -0.00039 0.00008 -0.00049 -0.00040 2.90076 R40 2.07279 -0.00006 0.00021 -0.00003 0.00018 2.07297 R41 2.93582 0.00011 0.00237 0.00336 0.00572 2.94154 R42 2.07316 0.00014 0.00004 0.00049 0.00053 2.07370 R43 2.88858 -0.00066 -0.00056 0.00003 -0.00054 2.88805 R44 2.07867 -0.00001 0.00017 0.00012 0.00029 2.07896 R45 2.06297 0.00015 -0.00002 0.00036 0.00035 2.06331 R46 2.06929 -0.00012 0.00002 -0.00044 -0.00042 2.06886 R47 2.60163 -0.00049 0.00034 -0.00163 -0.00129 2.60034 R48 2.77833 0.00008 0.00023 0.00044 0.00066 2.77899 R49 2.04565 0.00003 0.00020 0.00043 0.00063 2.04628 A1 1.72969 0.00191 -0.00930 0.00964 0.00034 1.73004 A2 1.77084 0.00117 0.00551 0.00316 0.00863 1.77947 A3 2.01844 -0.00135 -0.00141 -0.00379 -0.00533 2.01311 A4 1.84630 -0.00246 -0.00102 -0.01284 -0.01382 1.83248 A5 1.98680 -0.00003 0.00013 -0.00217 -0.00207 1.98473 A6 2.06894 0.00091 0.00445 0.00634 0.01075 2.07969 A7 1.70110 0.00324 -0.00828 0.00097 -0.00732 1.69377 A8 1.83921 -0.00040 -0.00018 -0.00762 -0.00781 1.83140 A9 1.99137 -0.00172 0.00288 0.00161 0.00447 1.99584 A10 1.75469 -0.00011 0.00048 0.00141 0.00184 1.75653 A11 2.08774 -0.00134 0.00020 -0.00189 -0.00171 2.08603 A12 2.04141 0.00083 0.00307 0.00422 0.00728 2.04869 A13 1.80786 0.00109 0.01749 0.01672 0.03421 1.84207 A14 1.79605 -0.00115 0.00619 -0.00932 -0.00308 1.79297 A15 1.95840 -0.00176 -0.00857 -0.01430 -0.02299 1.93541 A16 1.77961 -0.00040 -0.00642 -0.00566 -0.01219 1.76742 A17 2.05317 0.00016 0.00207 -0.00041 0.00164 2.05481 A18 2.03597 0.00194 -0.00717 0.01316 0.00588 2.04185 A19 2.23556 0.00267 -0.01377 -0.01990 -0.03367 2.20189 A20 2.14709 -0.00442 -0.00764 -0.00138 -0.00902 2.13806 A21 2.11386 -0.00216 0.00219 -0.00292 -0.00073 2.11313 A22 1.90902 0.00211 -0.01906 0.00918 -0.00988 1.89915 A23 1.96516 -0.00002 0.00023 -0.00102 -0.00079 1.96438 A24 1.95777 -0.00025 0.00551 0.00227 0.00778 1.96555 A25 1.93874 -0.00014 0.00004 -0.00077 -0.00072 1.93802 A26 1.89889 0.00005 0.00006 0.00080 0.00086 1.89974 A27 1.91888 -0.00056 0.00055 -0.00209 -0.00168 1.91720 A28 2.11750 -0.00087 0.00274 -0.00559 -0.00291 2.11458 A29 1.99109 0.00052 -0.00479 -0.00064 -0.00550 1.98559 A30 2.03223 0.00032 -0.00135 0.00036 -0.00107 2.03117 A31 2.26111 -0.00177 0.00163 -0.00703 -0.00595 2.25516 A32 2.18203 0.00173 -0.00491 0.00763 0.00221 2.18424 A33 1.82542 0.00003 -0.00035 -0.00063 -0.00116 1.82425 A34 1.99943 0.00024 -0.00005 -0.00157 -0.00172 1.99770 A35 2.11681 0.00026 0.00282 -0.00381 -0.00121 2.11560 A36 2.08649 -0.00062 0.00542 -0.00919 -0.00393 2.08255 A37 2.14380 -0.00041 0.00063 -0.00026 0.00027 2.14406 A38 1.83542 -0.00013 -0.00028 0.00014 -0.00017 1.83525 A39 1.87079 0.00160 0.00776 0.00655 0.01430 1.88509 A40 1.91799 -0.00121 0.00133 0.00140 0.00270 1.92069 A41 1.89489 0.00019 0.00001 0.00296 0.00306 1.89795 A42 1.93255 -0.00106 -0.00061 -0.00283 -0.00357 1.92899 A43 1.93910 0.00040 -0.00605 -0.00439 -0.01049 1.92861 A44 1.90786 0.00010 -0.00213 -0.00334 -0.00557 1.90229 A45 1.89499 0.00048 0.00222 0.00032 0.00257 1.89756 A46 1.82245 0.00029 0.00059 -0.00307 -0.00252 1.81993 A47 1.92537 -0.00043 0.00173 0.00160 0.00333 1.92870 A48 2.02752 -0.00084 -0.00442 0.00392 -0.00049 2.02703 A49 1.86330 0.00023 -0.00192 -0.00005 -0.00198 1.86132 A50 1.92967 0.00026 0.00219 -0.00265 -0.00047 1.92919 A51 1.91141 0.00013 0.00216 -0.00065 0.00151 1.91292 A52 1.86183 -0.00013 0.00123 0.00002 0.00119 1.86302 A53 1.88676 0.00046 -0.00144 0.00310 0.00164 1.88839 A54 1.96202 0.00036 -0.00470 -0.00497 -0.00963 1.95239 A55 1.90718 -0.00029 0.00405 0.00570 0.00970 1.91688 A56 1.93273 -0.00050 -0.00127 -0.00306 -0.00428 1.92845 A57 1.95380 -0.00016 0.00085 0.00146 0.00233 1.95613 A58 1.86658 -0.00056 0.00154 -0.00065 0.00092 1.86749 A59 1.93758 0.00026 -0.00006 0.00140 0.00133 1.93891 A60 1.78110 0.00072 -0.00063 -0.00049 -0.00121 1.77990 A61 1.95416 -0.00030 -0.00039 -0.00226 -0.00262 1.95153 A62 1.96382 0.00005 -0.00127 0.00047 -0.00078 1.96304 A63 1.77308 -0.00021 0.00304 -0.00125 0.00174 1.77481 A64 1.97596 0.00015 -0.00068 0.00129 0.00063 1.97659 A65 1.91781 -0.00010 0.00002 -0.00170 -0.00167 1.91614 A66 1.94929 0.00001 -0.00102 0.00084 -0.00015 1.94914 A67 1.94132 0.00013 -0.00014 -0.00018 -0.00032 1.94100 A68 1.90407 0.00001 -0.00099 0.00082 -0.00018 1.90389 A69 2.01044 -0.00126 0.00299 -0.00313 -0.00013 2.01031 A70 2.08500 0.00116 -0.00291 0.00296 0.00006 2.08506 A71 2.18600 0.00009 -0.00019 0.00018 -0.00003 2.18596 A72 2.25497 -0.00126 0.00142 -0.00425 -0.00298 2.25199 A73 1.87167 0.00051 -0.00024 0.00133 0.00117 1.87284 A74 2.15655 0.00075 -0.00110 0.00292 0.00176 2.15831 A75 2.11992 -0.00002 0.00057 -0.00110 -0.00050 2.11942 A76 2.17364 0.00030 -0.00003 0.00162 0.00163 2.17527 A77 1.98962 -0.00028 -0.00054 -0.00051 -0.00112 1.98850 A78 1.91702 -0.00024 0.00034 -0.00079 -0.00048 1.91654 A79 2.27685 0.00063 -0.00118 0.00127 0.00008 2.27693 A80 2.08902 -0.00039 0.00081 -0.00063 0.00019 2.08921 A81 1.97524 -0.00017 0.00054 -0.00005 0.00061 1.97585 A82 2.10285 0.00017 -0.00091 0.00032 -0.00066 2.10220 A83 2.20508 -0.00000 0.00039 -0.00026 0.00006 2.20514 D1 -2.48626 -0.00130 0.11260 0.01478 0.12731 -2.35894 D2 1.90715 0.00050 0.11476 0.02491 0.13967 2.04682 D3 -0.35575 -0.00072 0.10566 0.01673 0.12244 -0.23331 D4 -2.58887 0.00025 -0.21342 -0.02393 -0.23733 -2.82620 D5 -0.76080 0.00154 -0.21091 -0.02042 -0.23134 -0.99215 D6 1.54112 0.00066 -0.20573 -0.02447 -0.23020 1.31092 D7 2.80158 0.00037 -0.07847 -0.02761 -0.10619 2.69539 D8 1.00374 -0.00140 -0.07007 -0.03553 -0.10559 0.89815 D9 -1.25092 0.00019 -0.07285 -0.02566 -0.09842 -1.34934 D10 -2.06019 -0.00161 -0.11320 -0.04052 -0.15376 -2.21394 D11 -0.26007 -0.00079 -0.11536 -0.04024 -0.15558 -0.41565 D12 2.00288 -0.00127 -0.10941 -0.03969 -0.14909 1.85378 D13 3.01692 0.00191 -0.02166 -0.00099 -0.02266 2.99426 D14 1.14517 0.00158 -0.01960 0.00640 -0.01321 1.13196 D15 -1.11529 0.00150 -0.02430 0.00079 -0.02349 -1.13878 D16 1.29703 -0.00257 -0.03218 -0.04711 -0.07928 1.21775 D17 3.05718 0.00074 -0.04089 -0.04748 -0.08838 2.96880 D18 -0.93619 -0.00054 -0.03814 -0.04587 -0.08399 -1.02018 D19 -2.18298 0.00105 0.28674 0.14137 0.42835 -1.75463 D20 2.25170 0.00151 0.28667 0.14527 0.43192 2.68362 D21 0.04907 0.00092 0.29632 0.14373 0.43984 0.48891 D22 1.75047 -0.00091 0.01673 -0.03452 -0.01754 1.73293 D23 -2.67179 -0.00194 0.02656 -0.04137 -0.01490 -2.68669 D24 -0.42130 0.00042 0.01291 -0.02899 -0.01624 -0.43753 D25 -2.15572 0.00093 0.12655 0.03790 0.16445 -1.99127 D26 2.25739 0.00023 0.10800 0.02452 0.13262 2.39000 D27 -0.00390 -0.00100 0.11593 0.02066 0.13650 0.13260 D28 3.00152 -0.00095 0.01121 0.03484 0.04606 3.04758 D29 0.90030 0.00006 0.00663 0.03352 0.04010 0.94040 D30 -1.18556 0.00054 0.00843 0.03496 0.04343 -1.14213 D31 -1.17543 0.00032 0.00708 0.01644 0.02349 -1.15194 D32 -3.11241 -0.00015 0.00658 0.01667 0.02329 -3.08912 D33 1.02244 -0.00000 0.00718 0.01566 0.02284 1.04527 D34 -2.64294 0.00040 0.00371 -0.02191 -0.01819 -2.66113 D35 -0.46956 -0.00016 0.00002 -0.01889 -0.01886 -0.48841 D36 1.60404 0.00009 0.00377 -0.02294 -0.01919 1.58485 D37 2.19840 0.00072 0.00117 0.01198 0.01316 2.21155 D38 0.07079 0.00029 0.00485 0.01833 0.02318 0.09397 D39 -2.00843 0.00072 0.00643 0.02029 0.02671 -1.98172 D40 -0.31635 -0.00004 0.00017 -0.00991 -0.00972 -0.32607 D41 2.88542 0.00005 0.00207 -0.01007 -0.00799 2.87743 D42 -2.88975 -0.00012 0.00703 0.00046 0.00748 -2.88227 D43 0.31202 -0.00004 0.00894 0.00030 0.00921 0.32123 D44 0.76756 0.00075 0.02675 0.01675 0.04345 0.81101 D45 -1.27877 0.00057 0.02716 0.01798 0.04513 -1.23365 D46 2.84326 0.00062 0.02892 0.01879 0.04765 2.89091 D47 -2.58596 0.00067 -0.00588 0.01662 0.01077 -2.57519 D48 1.65090 0.00048 -0.00547 0.01785 0.01244 1.66334 D49 -0.51026 0.00054 -0.00371 0.01866 0.01497 -0.49529 D50 -0.17983 0.00065 -0.03424 -0.00197 -0.03628 -0.21611 D51 2.96097 0.00036 -0.02554 0.00028 -0.02535 2.93562 D52 3.14071 0.00050 -0.00638 -0.00286 -0.00922 3.13149 D53 -0.00168 0.00021 0.00232 -0.00060 0.00171 0.00004 D54 -2.97030 -0.00004 0.02584 0.00303 0.02879 -2.94151 D55 0.17613 0.00018 0.02344 0.00286 0.02625 0.20238 D56 0.00292 -0.00035 0.00013 0.00197 0.00210 0.00502 D57 -3.13384 -0.00013 -0.00227 0.00180 -0.00044 -3.13428 D58 -3.09508 -0.00001 0.00537 -0.02166 -0.01627 -3.11136 D59 -0.01766 -0.00007 0.00325 -0.02138 -0.01811 -0.03577 D60 0.46893 0.00043 -0.01540 0.01677 0.00140 0.47033 D61 -2.73683 0.00037 -0.01752 0.01704 -0.00044 -2.73727 D62 -3.13951 -0.00011 0.00120 0.02079 0.02196 -3.11756 D63 0.00299 0.00022 -0.00879 0.01820 0.00941 0.01240 D64 -0.41242 -0.00032 0.02083 -0.01555 0.00535 -0.40708 D65 2.73008 0.00001 0.01085 -0.01814 -0.00720 2.72288 D66 3.12994 -0.00021 0.00630 0.01016 0.01649 -3.13676 D67 0.05504 -0.00007 0.00832 0.01008 0.01841 0.07345 D68 3.06782 0.00040 -0.01422 0.00775 -0.00648 3.06133 D69 -0.06972 0.00005 -0.01331 0.00488 -0.00843 -0.07815 D70 0.00166 -0.00019 0.00393 0.00197 0.00591 0.00757 D71 -3.11319 -0.00020 0.00505 0.00898 0.01401 -3.09918 D72 -0.00284 0.00034 -0.00247 -0.00243 -0.00491 -0.00775 D73 3.13359 0.00010 0.00008 -0.00225 -0.00220 3.13139 D74 0.87955 0.00156 -0.01227 0.00518 -0.00708 0.87246 D75 2.94588 0.00170 -0.01223 0.00167 -0.01060 2.93528 D76 -1.18414 0.00110 -0.01414 -0.00156 -0.01577 -1.19991 D77 2.97148 0.00046 -0.00631 0.00927 0.00298 2.97446 D78 -1.24536 0.00061 -0.00627 0.00576 -0.00055 -1.24591 D79 0.90780 0.00000 -0.00818 0.00253 -0.00571 0.90209 D80 -1.18812 0.00013 -0.01367 0.00009 -0.01348 -1.20160 D81 0.87822 0.00028 -0.01363 -0.00342 -0.01701 0.86121 D82 3.03138 -0.00033 -0.01554 -0.00665 -0.02217 3.00921 D83 0.67446 -0.00010 -0.00397 0.01181 0.00781 0.68227 D84 2.76700 -0.00014 -0.00365 0.01267 0.00901 2.77601 D85 -1.38250 -0.00009 -0.00538 0.01338 0.00799 -1.37451 D86 2.76055 0.00023 -0.00330 0.01227 0.00896 2.76952 D87 -1.43008 0.00018 -0.00298 0.01314 0.01016 -1.41992 D88 0.70360 0.00023 -0.00471 0.01384 0.00914 0.71274 D89 -1.39622 0.00012 -0.00740 0.01298 0.00556 -1.39066 D90 0.69633 0.00008 -0.00708 0.01384 0.00676 0.70308 D91 2.83001 0.00013 -0.00882 0.01455 0.00574 2.83575 D92 -1.63595 0.00003 -0.00944 -0.00980 -0.01922 -1.65517 D93 0.35439 -0.00030 -0.00765 -0.01020 -0.01785 0.33654 D94 2.45846 0.00005 -0.00972 -0.01104 -0.02075 2.43771 D95 2.55194 -0.00025 -0.01016 -0.00611 -0.01624 2.53569 D96 -1.74091 -0.00058 -0.00837 -0.00651 -0.01487 -1.75578 D97 0.36316 -0.00023 -0.01044 -0.00735 -0.01778 0.34538 D98 0.41313 0.00023 -0.01112 -0.00772 -0.01886 0.39427 D99 2.40346 -0.00010 -0.00933 -0.00812 -0.01748 2.38598 D100 -1.77565 0.00025 -0.01140 -0.00895 -0.02039 -1.79604 D101 1.44417 0.00005 0.00863 0.00022 0.00885 1.45302 D102 -0.66714 -0.00000 0.00813 -0.00097 0.00715 -0.65999 D103 -2.79909 -0.00012 0.01022 -0.00249 0.00772 -2.79137 D104 -0.60972 0.00013 0.00735 -0.00093 0.00642 -0.60330 D105 -2.72103 0.00007 0.00685 -0.00212 0.00473 -2.71630 D106 1.43020 -0.00004 0.00895 -0.00364 0.00529 1.43549 D107 -2.70705 0.00003 0.00882 0.00182 0.01064 -2.69641 D108 1.46483 -0.00003 0.00832 0.00062 0.00895 1.47377 D109 -0.66713 -0.00015 0.01041 -0.00090 0.00951 -0.65761 D110 0.00008 -0.00002 -0.00394 -0.00081 -0.00475 -0.00467 D111 3.11826 0.00000 -0.00495 -0.00692 -0.01185 3.10641 D112 3.14094 -0.00029 0.00419 0.00128 0.00545 -3.13680 D113 -0.02407 -0.00027 0.00318 -0.00482 -0.00164 -0.02572 D114 0.02933 -0.00024 0.00741 -0.01784 -0.01042 0.01891 D115 -3.08331 -0.00025 0.00863 -0.01025 -0.00164 -3.08495 D116 -3.11646 0.00012 0.00646 -0.01488 -0.00840 -3.12486 D117 0.05409 0.00011 0.00768 -0.00730 0.00038 0.05446 Item Value Threshold Converged? Maximum Force 0.005692 0.002500 NO RMS Force 0.001046 0.001667 YES Maximum Displacement 1.429716 0.010000 NO RMS Displacement 0.230852 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.895116 0.000000 3 P 2.871294 5.512892 0.000000 4 O 1.608930 1.638009 4.032509 0.000000 5 O 1.649408 3.937463 1.625551 2.480082 0.000000 6 O 3.794346 1.593608 6.414944 2.421376 4.894764 7 O 1.585666 3.803723 3.245264 2.481945 2.566735 8 O 3.070782 1.612997 5.877862 2.578056 4.498990 9 O 3.699432 6.140934 1.588801 4.904405 2.559450 10 O 4.051567 6.330561 1.591859 4.804591 2.513323 11 O 8.511015 6.294092 11.047152 7.198778 9.604310 12 O 5.719606 4.248901 8.184742 4.653893 6.888919 13 O 1.479351 3.223537 3.532818 2.610500 2.621421 14 O 3.827612 1.469960 6.045722 2.613358 4.448015 15 O 3.117599 5.978597 1.492016 4.478824 2.568701 16 O 7.775669 8.387730 9.508285 8.135347 9.120727 17 N 4.037660 4.445814 6.426217 4.458534 5.644665 18 N 6.795324 5.985844 9.148855 6.185497 8.115541 19 N 4.910426 4.509690 7.429034 4.667154 6.436152 20 N 5.776267 6.308597 7.817425 6.157743 7.255483 21 N 8.041631 7.828193 10.108113 7.800679 9.359431 22 C 5.109844 2.641827 7.816670 3.816564 6.295603 23 C 6.896523 5.530843 9.364476 5.974120 8.149929 24 C 6.043707 3.918941 8.612885 4.744206 7.161331 25 C 7.405035 5.179348 10.067400 6.177973 8.620961 26 C 7.520255 5.723605 10.190037 6.538091 8.873050 27 C 4.803063 5.036035 7.135236 5.010493 6.362349 28 C 6.050738 5.620977 8.409542 5.723122 7.477076 29 C 6.821793 7.220512 8.779286 7.053430 8.232414 30 C 6.917577 6.861453 9.052432 6.818006 8.313994 31 C 7.938727 7.352179 10.121755 7.442655 9.217428 32 H 2.128094 4.716169 2.776760 3.327111 2.646292 33 H 2.931362 2.182657 5.546840 2.852640 4.276970 34 H 4.505432 6.840921 2.142379 5.245850 3.129994 35 H 3.842672 6.359836 2.158722 5.220259 3.076799 36 H 8.634872 6.260269 11.113320 7.219210 9.620652 37 H 3.272151 3.469929 5.872661 3.562473 4.915847 38 H 4.206185 5.127915 6.262363 4.951144 5.713564 39 H 4.265243 3.569664 6.894939 3.788401 5.756733 40 H 5.645344 2.867633 8.281530 4.256589 6.696442 41 H 5.205448 2.932082 8.034565 4.164699 6.576272 42 H 7.671157 6.325531 9.998123 6.683710 8.806557 43 H 6.339364 4.199554 8.716869 4.904527 7.246720 44 H 7.630176 5.177494 10.376251 6.404320 8.879796 45 H 8.592312 6.804067 11.246283 7.626724 9.949966 46 H 7.158486 5.442433 9.910354 6.324707 8.620647 47 H 8.774490 8.038316 10.917687 8.159928 9.983885 6 7 8 9 10 6 O 0.000000 7 O 4.123263 0.000000 8 O 2.467941 3.854720 0.000000 9 O 7.308410 4.456954 6.356104 0.000000 10 O 7.116660 4.338018 7.006175 2.458964 0.000000 11 O 4.836726 8.375330 6.690516 12.090636 11.576922 12 O 2.704384 5.305588 4.573400 9.341359 8.825245 13 O 4.398883 2.643588 2.760318 3.793467 4.938210 14 O 2.647433 5.009857 2.635047 6.427958 6.688554 15 O 6.665327 2.802013 6.090214 2.637529 2.629803 16 O 7.740448 6.577443 7.546694 10.537813 10.633423 17 N 4.497053 3.648907 3.234197 7.110155 7.793546 18 N 4.658327 5.962420 5.800467 10.358036 9.946187 19 N 3.725962 4.226684 3.851619 8.438922 8.504859 20 N 5.893925 4.826226 5.328980 8.723404 9.069532 21 N 6.676831 6.919335 7.403225 11.341572 10.976700 22 C 1.439383 5.390070 3.051597 8.649576 8.552760 23 C 4.035397 6.322454 5.596183 10.539866 10.060235 24 C 2.396412 5.993670 4.406823 9.629136 9.219898 25 C 3.783827 7.330656 5.380850 11.038120 10.741424 26 C 4.335870 7.187611 5.603478 11.217846 10.982415 27 C 4.644704 4.052252 4.071800 8.028855 8.376083 28 C 4.568161 5.165612 5.147563 9.541581 9.370026 29 C 6.539651 5.707159 6.408828 9.819988 9.907084 30 C 5.896411 5.843952 6.275500 10.199880 10.044538 31 C 6.031842 6.936913 7.129343 11.388239 10.888551 32 H 5.116689 0.997270 4.699383 4.022376 3.935233 33 H 3.355117 3.947213 0.976687 5.806761 6.774245 34 H 7.452529 4.456939 7.515001 3.222487 0.971991 35 H 7.556549 4.543598 6.327438 0.973000 3.306697 36 H 4.879447 8.635449 6.832196 12.116189 11.558555 37 H 3.701037 3.195813 2.257575 6.525307 7.206632 38 H 5.356125 3.771350 3.896565 6.843772 7.712992 39 H 2.719626 3.769417 3.134690 7.910222 7.898509 40 H 2.086773 6.157452 3.448732 8.994219 8.948567 41 H 2.070794 5.451403 2.720550 8.790467 8.942619 42 H 4.766044 7.033249 6.563064 11.248007 10.562935 43 H 2.717909 6.338328 5.023195 9.770948 9.141648 44 H 4.007518 7.745889 5.254568 11.215715 11.115566 45 H 5.415344 8.203664 6.647069 12.290339 12.030823 46 H 4.250946 6.879146 5.029848 10.844768 10.838565 47 H 6.616795 7.788125 7.950776 12.228353 11.583793 11 12 13 14 15 11 O 0.000000 12 O 3.191912 0.000000 13 O 9.076999 6.437813 0.000000 14 O 6.817866 5.318602 4.000148 0.000000 15 O 11.091379 8.043604 3.741962 6.800089 0.000000 16 O 8.845422 6.503305 7.916214 9.835661 8.414812 17 N 7.648204 5.007070 3.698901 5.772338 5.856714 18 N 4.359000 2.334694 7.367147 7.253855 8.633978 19 N 5.684329 3.004604 5.170017 5.913940 6.902853 20 N 7.916249 5.314871 5.754831 7.730153 6.915042 21 N 6.368095 4.554472 8.525904 9.197778 9.291018 22 C 3.720494 2.415980 5.494674 3.347270 8.020401 23 C 2.950608 1.427677 7.514260 6.615490 9.071162 24 C 2.469951 1.433930 6.644520 4.666069 8.693662 25 C 1.419910 2.401080 7.841348 5.821880 10.087351 26 C 2.370798 2.339920 7.904931 6.641151 9.987406 27 C 7.053394 4.377154 4.802455 6.450271 6.438003 28 C 5.389446 2.944092 6.462449 6.997939 7.787568 29 C 7.789760 5.363767 6.991392 8.662504 7.813339 30 C 6.488631 4.232667 7.278678 8.273091 8.233220 31 C 5.168351 3.615580 8.529295 8.638267 9.465821 32 H 9.326606 6.218278 2.988452 5.841570 1.961258 33 H 7.653873 5.523187 2.186923 2.894842 5.818137 34 H 11.725544 8.903183 5.509275 7.324167 2.655774 35 H 12.339958 9.545382 3.621006 6.731781 2.731872 36 H 0.970177 3.676342 9.226630 6.587709 11.282968 37 H 7.323708 4.695108 2.930416 4.774364 5.518470 38 H 8.650942 5.951216 3.702090 6.405264 5.559846 39 H 5.267497 2.427332 4.648252 4.971500 6.547580 40 H 3.888100 3.363320 5.947856 3.060022 8.651783 41 H 4.085623 2.752480 5.341464 3.765903 8.122897 42 H 2.799185 2.082992 8.410457 7.335431 9.710533 43 H 2.532461 2.059883 7.094699 4.737111 8.911082 44 H 2.085835 3.274791 7.890946 5.642174 10.475988 45 H 2.490699 3.299485 8.959723 7.680411 10.998170 46 H 3.310943 2.741630 7.359475 6.418706 9.669121 47 H 4.998517 4.010920 9.442114 9.251948 10.304451 16 17 18 19 20 16 O 0.000000 17 N 4.602092 0.000000 18 N 4.600331 4.816113 0.000000 19 N 4.091301 2.340889 2.487234 0.000000 20 N 2.297727 2.305381 4.088138 2.395803 0.000000 21 N 3.063499 5.460382 2.254813 3.581492 3.762597 22 C 7.886186 4.925169 4.371991 3.829282 6.144489 23 C 6.005761 5.438905 1.445039 3.167116 5.225298 24 C 7.707898 5.634207 3.552807 3.938546 6.330362 25 C 7.956560 6.332205 3.700896 4.516283 6.786064 26 C 6.644452 5.719677 2.529608 3.684051 5.725563 27 C 3.479042 1.372075 3.671091 1.400623 1.296811 28 C 3.595877 3.573386 1.375477 1.379864 2.727782 29 C 1.219989 3.628218 3.609510 2.872624 1.412169 30 C 2.385420 4.096695 2.216191 2.429494 2.416960 31 C 4.270050 5.751784 1.397288 3.551222 4.491592 32 H 6.754444 4.156294 6.694013 4.956456 5.151470 33 H 7.939291 3.409939 6.647010 4.531392 5.662787 34 H 10.457289 8.017569 9.890259 8.592026 9.066949 35 H 10.232187 6.794105 10.406041 8.345403 8.409028 36 H 9.674829 8.161073 5.173693 6.318900 8.625756 37 H 5.492183 1.011739 4.987194 2.546481 3.214022 38 H 4.624822 1.010476 5.638669 3.220194 2.447726 39 H 5.045322 2.583392 2.776727 1.014004 3.273450 40 H 8.944570 5.789887 5.382187 4.884878 7.159211 41 H 7.312221 4.250462 4.188737 3.307155 5.500844 42 H 6.596369 6.459831 2.049302 4.158494 6.089888 43 H 8.553116 6.509948 4.287137 4.850751 7.231205 44 H 8.495392 6.487661 4.538491 4.959092 7.170895 45 H 6.956087 6.579663 3.011957 4.520298 6.332859 46 H 6.152215 4.936516 2.680492 3.125847 5.046169 47 H 5.192645 6.794674 2.158336 4.541805 5.571213 21 22 23 24 25 21 N 0.000000 22 C 6.519973 0.000000 23 C 3.622735 3.473087 0.000000 24 C 5.805364 1.521989 2.341905 0.000000 25 C 5.822109 2.550285 2.375405 1.556596 0.000000 26 C 4.448963 3.311147 1.535018 2.397142 1.528288 27 C 4.093867 4.923818 4.536763 5.261359 5.840530 28 C 2.259555 4.494566 2.548164 4.123646 4.456756 29 C 2.593601 6.668574 4.959156 6.533221 6.836164 30 C 1.385568 5.866562 3.624952 5.457872 5.666675 31 C 1.302737 5.748550 2.522961 4.819857 4.769986 32 H 7.413047 6.385853 7.172409 6.968132 8.294558 33 H 8.111369 4.001386 6.532773 5.379097 6.337913 34 H 10.792056 8.890101 10.079497 9.420753 10.944777 35 H 11.272661 8.842088 10.676797 9.870092 11.216982 36 H 7.251954 3.788788 3.734300 2.687259 1.961485 37 H 5.993815 4.254996 5.364056 5.147840 5.990154 38 H 6.004743 5.885130 6.369759 6.619998 7.341256 39 H 4.316134 2.967924 3.029813 3.224032 4.070063 40 H 7.555025 1.096002 4.357775 2.165012 2.893715 41 H 6.182185 1.096403 3.508030 2.165041 2.717887 42 H 3.889445 4.230369 1.096969 2.863257 2.777515 43 H 6.524125 2.157249 3.020281 1.097352 2.196164 44 H 6.587335 2.595269 3.340386 2.214952 1.100137 45 H 4.555794 4.341829 2.207181 3.353584 2.181871 46 H 4.402234 3.249337 2.166249 2.827062 2.178290 47 H 2.131133 6.241119 2.797013 5.108230 4.903319 26 27 28 29 30 26 C 0.000000 27 C 4.977557 0.000000 28 C 3.317891 2.337999 0.000000 29 C 5.588955 2.379595 2.462004 0.000000 30 C 4.371092 2.725657 1.376043 1.470577 0.000000 31 C 3.472045 4.460735 2.192762 3.581735 2.135541 32 H 8.086927 4.580121 5.831545 6.025346 6.335995 33 H 6.536483 4.486170 5.880339 6.863828 6.909980 34 H 11.109542 8.467416 9.343685 9.797452 9.930480 35 H 11.302842 7.787810 9.486282 9.566271 10.071591 36 H 3.226786 7.681936 6.153732 8.587400 7.316357 37 H 5.618572 2.083900 3.907303 4.448770 4.688737 38 H 6.697015 2.005277 4.332393 3.852163 4.620819 39 H 3.572450 2.112350 2.074275 3.834499 3.302834 40 H 3.981618 5.920105 5.563707 7.726566 6.931793 41 H 3.096236 4.291399 4.093277 6.100837 5.414891 42 H 2.177368 5.501339 3.364715 5.650832 4.229395 43 H 3.259938 6.165277 4.979433 7.397818 6.281883 44 H 2.198039 6.171907 5.099560 7.361388 6.312615 45 H 1.091857 5.744001 3.930843 6.013115 4.743508 46 H 1.094795 4.278131 3.004991 5.071429 4.050988 47 H 3.700301 5.525182 3.221594 4.612187 3.194180 31 32 33 34 35 31 C 0.000000 32 H 7.556246 0.000000 33 H 7.939557 4.654236 0.000000 34 H 10.736248 3.958785 7.359435 0.000000 35 H 11.412460 4.045967 5.691034 3.957788 0.000000 36 H 6.047071 9.602731 7.776759 11.746674 12.420860 37 H 6.089590 3.849417 2.456101 7.514453 6.288665 38 H 6.455019 4.047068 3.848894 7.923673 6.412487 39 H 4.040935 4.626743 3.916773 8.041054 7.904630 40 H 6.734918 7.147896 4.296896 9.363767 9.226363 41 H 5.552687 6.419896 3.650940 9.295448 8.863080 42 H 2.620955 7.854748 7.510124 10.517830 11.445470 43 H 5.457698 7.299769 5.964985 9.325369 10.113646 44 H 5.632213 8.724340 6.159100 11.404444 11.358946 45 H 3.557379 9.079298 7.565203 12.128846 12.362504 46 H 3.695093 7.760561 5.905379 11.013292 10.844814 47 H 1.082846 8.421236 8.804089 11.400479 12.305720 36 37 38 39 40 36 H 0.000000 37 H 7.732701 0.000000 38 H 9.165921 1.718455 0.000000 39 H 5.781798 2.375453 3.525334 0.000000 40 H 3.710349 5.047029 6.721860 4.032023 0.000000 41 H 4.327848 3.669061 5.227949 2.607200 1.784798 42 H 3.575117 6.387625 7.365143 4.022035 5.007002 43 H 2.424586 5.955615 7.467731 4.075116 2.448831 44 H 2.341915 6.093758 7.491840 4.503246 2.623121 45 H 3.432987 6.572470 7.528248 4.555229 4.908189 46 H 4.076203 4.894589 5.903163 3.136760 3.967857 47 H 5.878466 7.078079 7.521111 4.920343 7.153920 41 42 43 44 45 41 H 0.000000 42 H 4.439961 0.000000 43 H 3.067937 3.204347 0.000000 44 H 2.569531 3.845637 2.844156 0.000000 45 H 4.108918 2.452692 4.074251 2.719495 0.000000 46 H 2.681992 3.062805 3.857605 2.435458 1.781130 47 H 6.158157 2.462743 5.602728 5.831684 3.550286 46 47 46 H 0.000000 47 H 4.172930 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.813492 -0.083727 0.234658 2 15 0 -1.038084 -2.302833 0.787100 3 15 0 -5.321671 0.728046 -0.903058 4 8 0 -1.948576 -1.367922 -0.202859 5 8 0 -4.202315 -0.409312 -0.593420 6 8 0 0.316258 -2.210236 -0.047627 7 8 0 -2.111380 1.079316 -0.583086 8 8 0 -0.680258 -1.354164 2.041590 9 8 0 -6.465324 0.505005 0.177034 10 8 0 -6.026127 0.177499 -2.220121 11 8 0 4.874906 -3.521827 -0.992283 12 8 0 2.610392 -1.276761 -1.133566 13 8 0 -3.013479 0.078601 1.691412 14 8 0 -1.619552 -3.620680 1.080286 15 8 0 -4.697423 2.080774 -0.984017 16 8 0 3.056226 5.010727 0.466968 17 7 0 0.266458 1.737715 2.105208 18 7 0 3.826916 0.709263 -0.970563 19 7 0 1.943020 1.076433 0.611352 20 7 0 1.701159 3.356189 1.307113 21 7 0 4.562181 2.837965 -1.081009 22 6 0 1.550663 -2.730401 0.479153 23 6 0 3.927257 -0.728687 -1.072385 24 6 0 2.612662 -2.609458 -0.604351 25 6 0 4.042513 -2.867787 -0.045976 26 6 0 4.581247 -1.446831 0.116247 27 6 0 1.317998 2.117278 1.309729 28 6 0 3.021636 1.469116 -0.154424 29 6 0 2.770090 3.825646 0.512622 30 6 0 3.472270 2.767170 -0.228438 31 6 0 4.742797 1.619363 -1.504695 32 1 0 -2.771214 1.812398 -0.730591 33 1 0 -1.458333 -1.161971 2.599782 34 1 0 -5.857521 0.763514 -2.977038 35 1 0 -6.396272 1.120262 0.927646 36 1 0 4.527589 -4.413562 -1.151735 37 1 0 -0.200125 0.850535 1.967989 38 1 0 -0.313350 2.507693 2.408554 39 1 0 1.438050 0.233087 0.362399 40 1 0 1.421155 -3.777730 0.775043 41 1 0 1.832880 -2.142816 1.360741 42 1 0 4.475129 -0.940640 -1.998804 43 1 0 2.389030 -3.304022 -1.423956 44 1 0 4.016311 -3.418823 0.905850 45 1 0 5.672450 -1.423391 0.086639 46 1 0 4.238880 -0.998107 1.054335 47 1 0 5.504320 1.287727 -2.199429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1739446 0.0745674 0.0590343 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4135.6302860567 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66058460 A.U. after 13 cycles Convg = 0.9851D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013370524 RMS 0.001602515 Step number 30 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.88D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00374 0.00637 0.00700 0.01092 Eigenvalues --- 0.01217 0.01501 0.01830 0.02188 0.02310 Eigenvalues --- 0.02338 0.02458 0.02600 0.02816 0.03024 Eigenvalues --- 0.03058 0.03162 0.03396 0.03564 0.03718 Eigenvalues --- 0.04159 0.04471 0.04775 0.04923 0.05220 Eigenvalues --- 0.05282 0.05439 0.05470 0.05516 0.05590 Eigenvalues --- 0.05663 0.05891 0.05951 0.06038 0.06066 Eigenvalues --- 0.06490 0.06861 0.07358 0.07632 0.08374 Eigenvalues --- 0.09193 0.11192 0.11677 0.11971 0.12121 Eigenvalues --- 0.13693 0.13933 0.14254 0.14537 0.14626 Eigenvalues --- 0.15003 0.15561 0.15682 0.15929 0.16004 Eigenvalues --- 0.16009 0.16054 0.16177 0.16214 0.16382 Eigenvalues --- 0.16866 0.17460 0.18055 0.18545 0.19639 Eigenvalues --- 0.20243 0.20652 0.20798 0.21619 0.22192 Eigenvalues --- 0.22285 0.23531 0.23793 0.24061 0.24200 Eigenvalues --- 0.24899 0.24979 0.24982 0.25021 0.25246 Eigenvalues --- 0.25871 0.27534 0.27603 0.28304 0.32976 Eigenvalues --- 0.33913 0.34059 0.34237 0.34277 0.34289 Eigenvalues --- 0.34361 0.34469 0.34577 0.37285 0.38305 Eigenvalues --- 0.39609 0.40409 0.41169 0.41803 0.44066 Eigenvalues --- 0.45022 0.47932 0.51044 0.51230 0.51921 Eigenvalues --- 0.54463 0.55684 0.56423 0.58552 0.59544 Eigenvalues --- 0.60945 0.61126 0.61734 0.64363 0.67033 Eigenvalues --- 0.73673 0.76797 0.76864 0.78244 0.78502 Eigenvalues --- 0.81121 0.91502 0.93426 0.93884 0.95583 Eigenvalues --- 0.97368 0.97759 0.98442 0.99989 1.00088 Eigenvalues --- 1.00759 1.04537 1.09016 3.72800 32.24189 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.813 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.74941 0.25059 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.05840623 RMS(Int)= 0.00149709 Iteration 2 RMS(Cart)= 0.00368318 RMS(Int)= 0.00004151 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00004131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04044 0.00034 -0.00144 0.01115 0.00971 3.05014 R2 3.11693 -0.00886 -0.00289 -0.00867 -0.01155 3.10538 R3 2.99647 0.00226 0.00306 -0.00036 0.00269 2.99917 R4 2.79557 0.00053 -0.00141 0.00241 0.00100 2.79656 R5 3.09539 0.00587 -0.00288 0.01178 0.00890 3.10429 R6 3.01148 0.00296 -0.00050 0.00577 0.00526 3.01675 R7 3.04812 0.00139 0.00163 -0.00256 -0.00092 3.04720 R8 2.77782 -0.00062 -0.00020 0.00023 0.00002 2.77785 R9 3.07185 0.00033 0.00342 -0.00559 -0.00217 3.06968 R10 3.00240 0.00363 0.00075 0.00476 0.00551 3.00791 R11 3.00818 0.00043 0.00091 0.00074 0.00166 3.00983 R12 2.81950 -0.00445 -0.00176 -0.00254 -0.00430 2.81521 R13 2.72004 0.00326 0.00335 -0.00599 -0.00264 2.71740 R14 1.88457 -0.00501 -0.00344 0.00024 -0.00320 1.88137 R15 1.84567 0.00183 -0.00086 0.00362 0.00276 1.84843 R16 1.83870 -0.00049 -0.00028 0.00080 0.00052 1.83923 R17 1.83680 0.00008 -0.00021 0.00114 0.00093 1.83772 R18 2.68324 0.00016 0.00047 -0.00089 -0.00042 2.68282 R19 1.83337 0.00001 0.00002 -0.00008 -0.00006 1.83331 R20 2.69792 0.00167 0.00017 0.00263 0.00280 2.70071 R21 2.70973 0.00017 0.00033 -0.00077 -0.00044 2.70929 R22 2.30545 -0.00054 0.00016 -0.00095 -0.00079 2.30466 R23 2.59285 -0.00097 -0.00055 -0.00028 -0.00083 2.59202 R24 1.91191 -0.00128 -0.00033 -0.00019 -0.00052 1.91139 R25 1.90952 -0.00043 -0.00023 0.00018 -0.00005 1.90948 R26 2.73073 -0.00121 -0.00017 -0.00155 -0.00172 2.72900 R27 2.59927 -0.00176 -0.00012 -0.00025 -0.00036 2.59892 R28 2.64049 0.00010 -0.00026 0.00056 0.00031 2.64080 R29 2.64679 -0.00216 -0.00085 0.00271 0.00189 2.64868 R30 2.60756 -0.00233 -0.00013 -0.00116 -0.00127 2.60630 R31 1.91619 -0.00066 -0.00020 0.00042 0.00022 1.91641 R32 2.45062 -0.00031 0.00040 -0.00129 -0.00088 2.44973 R33 2.66861 0.00107 -0.00082 0.00507 0.00423 2.67284 R34 2.61834 0.00028 -0.00038 0.00173 0.00133 2.61968 R35 2.46182 0.00036 0.00019 -0.00051 -0.00033 2.46149 R36 2.87614 0.00095 -0.00035 0.00166 0.00130 2.87744 R37 2.07114 -0.00006 -0.00019 0.00038 0.00019 2.07133 R38 2.07190 -0.00005 -0.00052 0.00132 0.00080 2.07270 R39 2.90076 -0.00049 0.00010 -0.00044 -0.00034 2.90042 R40 2.07297 -0.00003 -0.00004 0.00014 0.00009 2.07306 R41 2.94154 -0.00010 -0.00143 0.00308 0.00165 2.94319 R42 2.07370 0.00004 -0.00013 0.00051 0.00038 2.07407 R43 2.88805 -0.00050 0.00013 -0.00006 0.00007 2.88812 R44 2.07896 -0.00005 -0.00007 0.00015 0.00007 2.07903 R45 2.06331 0.00005 -0.00009 0.00014 0.00006 2.06337 R46 2.06886 -0.00002 0.00011 -0.00013 -0.00002 2.06884 R47 2.60034 -0.00053 0.00032 -0.00130 -0.00099 2.59936 R48 2.77899 -0.00024 -0.00016 0.00008 -0.00011 2.77888 R49 2.04628 -0.00020 -0.00016 0.00021 0.00005 2.04634 A1 1.73004 0.00440 -0.00009 0.02009 0.02000 1.75003 A2 1.77947 0.00161 -0.00216 0.00189 -0.00022 1.77926 A3 2.01311 -0.00119 0.00134 -0.00234 -0.00103 2.01208 A4 1.83248 -0.00394 0.00346 -0.01607 -0.01264 1.81984 A5 1.98473 -0.00006 0.00052 -0.00154 -0.00110 1.98362 A6 2.07969 -0.00013 -0.00269 0.00062 -0.00211 2.07757 A7 1.69377 0.00352 0.00184 0.00210 0.00394 1.69772 A8 1.83140 -0.00009 0.00196 -0.00764 -0.00569 1.82571 A9 1.99584 -0.00193 -0.00112 0.00022 -0.00090 1.99494 A10 1.75653 0.00098 -0.00046 0.00424 0.00379 1.76032 A11 2.08603 -0.00172 0.00043 -0.00264 -0.00221 2.08383 A12 2.04869 0.00008 -0.00182 0.00311 0.00128 2.04997 A13 1.84207 -0.00002 -0.00857 0.00905 0.00046 1.84253 A14 1.79297 -0.00109 0.00077 -0.01051 -0.00973 1.78324 A15 1.93541 -0.00219 0.00576 -0.01581 -0.01001 1.92539 A16 1.76742 0.00049 0.00305 -0.00009 0.00292 1.77034 A17 2.05481 -0.00057 -0.00041 -0.00222 -0.00274 2.05207 A18 2.04185 0.00327 -0.00147 0.01923 0.01775 2.05960 A19 2.20189 0.00347 0.00844 -0.02034 -0.01191 2.18998 A20 2.13806 -0.01337 0.00226 -0.02153 -0.01926 2.11880 A21 2.11313 -0.00168 0.00018 -0.00525 -0.00506 2.10807 A22 1.89915 0.00370 0.00247 0.01926 0.02173 1.92088 A23 1.96438 -0.00145 0.00020 -0.00511 -0.00492 1.95946 A24 1.96555 -0.00050 -0.00195 0.00048 -0.00147 1.96409 A25 1.93802 0.00017 0.00018 0.00263 0.00281 1.94083 A26 1.89974 -0.00004 -0.00021 0.00069 0.00048 1.90022 A27 1.91720 -0.00069 0.00042 -0.00437 -0.00401 1.91319 A28 2.11458 -0.00158 0.00073 -0.00553 -0.00479 2.10979 A29 1.98559 0.00092 0.00138 0.00089 0.00228 1.98787 A30 2.03117 0.00066 0.00027 0.00186 0.00214 2.03331 A31 2.25516 -0.00225 0.00149 -0.00596 -0.00459 2.25057 A32 2.18424 0.00209 -0.00055 0.00907 0.00847 2.19271 A33 1.82425 0.00016 0.00029 0.00028 0.00054 1.82479 A34 1.99770 0.00019 0.00043 -0.00258 -0.00236 1.99534 A35 2.11560 0.00026 0.00030 -0.00480 -0.00483 2.11077 A36 2.08255 -0.00046 0.00099 -0.01134 -0.01062 2.07194 A37 2.14406 -0.00049 -0.00007 0.00002 -0.00010 2.14396 A38 1.83525 -0.00012 0.00004 0.00050 0.00054 1.83579 A39 1.88509 -0.00028 -0.00358 0.00703 0.00345 1.88854 A40 1.92069 -0.00071 -0.00068 -0.00063 -0.00130 1.91939 A41 1.89795 0.00064 -0.00077 0.00384 0.00306 1.90101 A42 1.92899 -0.00090 0.00089 -0.00288 -0.00196 1.92702 A43 1.92861 0.00133 0.00263 -0.00415 -0.00152 1.92709 A44 1.90229 -0.00005 0.00140 -0.00304 -0.00163 1.90066 A45 1.89756 -0.00020 -0.00064 -0.00346 -0.00409 1.89347 A46 1.81993 0.00062 0.00063 -0.00240 -0.00180 1.81813 A47 1.92870 -0.00052 -0.00083 0.00208 0.00126 1.92996 A48 2.02703 -0.00055 0.00012 0.00484 0.00497 2.03200 A49 1.86132 0.00042 0.00050 0.00179 0.00228 1.86361 A50 1.92919 0.00018 0.00012 -0.00293 -0.00281 1.92638 A51 1.91292 -0.00008 -0.00038 0.00063 0.00026 1.91318 A52 1.86302 -0.00028 -0.00030 0.00055 0.00024 1.86326 A53 1.88839 0.00051 -0.00041 0.00273 0.00234 1.89073 A54 1.95239 0.00125 0.00241 -0.00335 -0.00092 1.95146 A55 1.91688 -0.00092 -0.00243 0.00290 0.00046 1.91734 A56 1.92845 -0.00048 0.00107 -0.00331 -0.00225 1.92620 A57 1.95613 -0.00032 -0.00058 0.00049 -0.00009 1.95604 A58 1.86749 -0.00056 -0.00023 -0.00059 -0.00082 1.86667 A59 1.93891 0.00027 -0.00033 0.00058 0.00025 1.93916 A60 1.77990 0.00108 0.00030 0.00041 0.00070 1.78060 A61 1.95153 -0.00033 0.00066 -0.00156 -0.00090 1.95063 A62 1.96304 -0.00012 0.00020 0.00071 0.00092 1.96396 A63 1.77481 -0.00063 -0.00044 -0.00260 -0.00306 1.77175 A64 1.97659 0.00016 -0.00016 0.00132 0.00117 1.97777 A65 1.91614 0.00017 0.00042 -0.00070 -0.00028 1.91586 A66 1.94914 0.00033 0.00004 0.00125 0.00129 1.95043 A67 1.94100 0.00003 0.00008 -0.00064 -0.00056 1.94044 A68 1.90389 -0.00008 0.00005 0.00112 0.00116 1.90505 A69 2.01031 -0.00198 0.00003 -0.00335 -0.00333 2.00699 A70 2.08506 0.00164 -0.00002 0.00295 0.00293 2.08799 A71 2.18596 0.00033 0.00001 0.00044 0.00046 2.18643 A72 2.25199 -0.00167 0.00075 -0.00452 -0.00378 2.24820 A73 1.87284 0.00072 -0.00029 0.00061 0.00033 1.87317 A74 2.15831 0.00095 -0.00044 0.00391 0.00348 2.16179 A75 2.11942 -0.00002 0.00013 -0.00146 -0.00130 2.11812 A76 2.17527 0.00032 -0.00041 0.00183 0.00146 2.17673 A77 1.98850 -0.00031 0.00028 -0.00038 -0.00017 1.98833 A78 1.91654 -0.00039 0.00012 -0.00069 -0.00056 1.91599 A79 2.27693 0.00106 -0.00002 0.00159 0.00161 2.27854 A80 2.08921 -0.00067 -0.00005 -0.00106 -0.00115 2.08806 A81 1.97585 -0.00037 -0.00015 -0.00073 -0.00086 1.97499 A82 2.10220 0.00027 0.00017 0.00077 0.00093 2.10312 A83 2.20514 0.00011 -0.00001 -0.00005 -0.00007 2.20506 D1 -2.35894 -0.00172 -0.03190 -0.01656 -0.04847 -2.40742 D2 2.04682 0.00083 -0.03500 -0.00563 -0.04064 2.00619 D3 -0.23331 0.00052 -0.03068 -0.00635 -0.03701 -0.27033 D4 -2.82620 0.00016 0.05947 0.03413 0.09368 -2.73252 D5 -0.99215 0.00234 0.05797 0.03875 0.09665 -0.89549 D6 1.31092 -0.00115 0.05768 0.02504 0.08272 1.39364 D7 2.69539 0.00077 0.02661 -0.01250 0.01412 2.70951 D8 0.89815 -0.00337 0.02646 -0.03017 -0.00368 0.89447 D9 -1.34934 0.00049 0.02466 -0.01356 0.01106 -1.33828 D10 -2.21394 -0.00209 0.03853 -0.01161 0.02693 -2.18701 D11 -0.41565 -0.00001 0.03899 -0.00796 0.03101 -0.38464 D12 1.85378 -0.00139 0.03736 -0.00993 0.02743 1.88122 D13 2.99426 0.00220 0.00568 0.00970 0.01538 3.00964 D14 1.13196 0.00129 0.00331 0.01632 0.01963 1.15159 D15 -1.13878 0.00154 0.00589 0.01020 0.01608 -1.12269 D16 1.21775 -0.00282 0.01987 -0.03541 -0.01554 1.20221 D17 2.96880 0.00120 0.02215 -0.03372 -0.01157 2.95723 D18 -1.02018 -0.00019 0.02105 -0.03139 -0.01035 -1.03052 D19 -1.75463 0.00004 -0.10734 0.04494 -0.06243 -1.81706 D20 2.68362 -0.00011 -0.10823 0.04591 -0.06231 2.62131 D21 0.48891 -0.00214 -0.11022 0.03814 -0.07205 0.41686 D22 1.73293 -0.00158 0.00439 -0.04118 -0.03681 1.69612 D23 -2.68669 -0.00259 0.00373 -0.04990 -0.04615 -2.73283 D24 -0.43753 0.00174 0.00407 -0.02613 -0.02207 -0.45960 D25 -1.99127 0.00096 -0.04121 0.00903 -0.03214 -2.02341 D26 2.39000 0.00114 -0.03323 0.00245 -0.03072 2.35929 D27 0.13260 -0.00073 -0.03421 -0.00754 -0.04184 0.09076 D28 3.04758 -0.00159 -0.01154 0.04052 0.02897 3.07655 D29 0.94040 0.00011 -0.01005 0.04005 0.03001 0.97041 D30 -1.14213 0.00020 -0.01088 0.04179 0.03091 -1.11122 D31 -1.15194 0.00039 -0.00589 0.01549 0.00959 -1.14235 D32 -3.08912 -0.00042 -0.00584 0.01510 0.00927 -3.07985 D33 1.04527 -0.00007 -0.00572 0.01425 0.00852 1.05380 D34 -2.66113 0.00025 0.00456 -0.02648 -0.02192 -2.68305 D35 -0.48841 -0.00015 0.00472 -0.02402 -0.01928 -0.50769 D36 1.58485 0.00015 0.00481 -0.02779 -0.02299 1.56187 D37 2.21155 0.00142 -0.00330 0.02058 0.01727 2.22882 D38 0.09397 0.00012 -0.00581 0.02393 0.01809 0.11206 D39 -1.98172 0.00057 -0.00669 0.02609 0.01938 -1.96234 D40 -0.32607 0.00007 0.00244 -0.00942 -0.00698 -0.33305 D41 2.87743 0.00023 0.00200 -0.01010 -0.00811 2.86932 D42 -2.88227 -0.00022 -0.00187 -0.00537 -0.00724 -2.88951 D43 0.32123 -0.00006 -0.00231 -0.00605 -0.00836 0.31286 D44 0.81101 0.00078 -0.01089 -0.00055 -0.01146 0.79955 D45 -1.23365 0.00048 -0.01131 0.00197 -0.00933 -1.24297 D46 2.89091 0.00030 -0.01194 0.00107 -0.01089 2.88002 D47 -2.57519 0.00083 -0.00270 0.02053 0.01782 -2.55737 D48 1.66334 0.00053 -0.00312 0.02305 0.01996 1.68330 D49 -0.49529 0.00034 -0.00375 0.02214 0.01840 -0.47689 D50 -0.21611 0.00108 0.00909 0.01881 0.02779 -0.18833 D51 2.93562 0.00070 0.00635 0.01867 0.02489 2.96051 D52 3.13149 0.00075 0.00231 -0.00016 0.00217 3.13365 D53 0.00004 0.00037 -0.00043 -0.00029 -0.00073 -0.00069 D54 -2.94151 -0.00040 -0.00721 -0.01412 -0.02147 -2.96298 D55 0.20238 0.00010 -0.00658 -0.01351 -0.02019 0.18219 D56 0.00502 -0.00074 -0.00053 0.00159 0.00107 0.00608 D57 -3.13428 -0.00024 0.00011 0.00220 0.00235 -3.13193 D58 -3.11136 0.00020 0.00408 -0.02913 -0.02503 -3.13639 D59 -0.03577 0.00007 0.00454 -0.02832 -0.02375 -0.05951 D60 0.47033 0.00034 -0.00035 0.01814 0.01781 0.48814 D61 -2.73727 0.00022 0.00011 0.01896 0.01910 -2.71817 D62 -3.11756 -0.00022 -0.00550 0.02668 0.02114 -3.09642 D63 0.01240 0.00021 -0.00236 0.02680 0.02444 0.03684 D64 -0.40708 -0.00017 -0.00134 -0.01791 -0.01917 -0.42625 D65 2.72288 0.00026 0.00180 -0.01778 -0.01587 2.70702 D66 -3.13676 -0.00059 -0.00413 0.00777 0.00367 -3.13309 D67 0.07345 -0.00034 -0.00461 0.00714 0.00254 0.07599 D68 3.06133 0.00041 0.00162 0.01380 0.01544 3.07677 D69 -0.07815 0.00028 0.00211 0.01540 0.01751 -0.06064 D70 0.00757 -0.00052 -0.00148 0.00190 0.00043 0.00800 D71 -3.09918 -0.00047 -0.00351 0.00737 0.00384 -3.09534 D72 -0.00775 0.00078 0.00123 -0.00215 -0.00093 -0.00868 D73 3.13139 0.00024 0.00055 -0.00280 -0.00230 3.12909 D74 0.87246 0.00148 0.00177 0.00967 0.01146 0.88392 D75 2.93528 0.00187 0.00266 0.00869 0.01135 2.94663 D76 -1.19991 0.00146 0.00395 0.00420 0.00816 -1.19175 D77 2.97446 -0.00010 -0.00075 0.01158 0.01084 2.98531 D78 -1.24591 0.00028 0.00014 0.01060 0.01073 -1.23517 D79 0.90209 -0.00013 0.00143 0.00611 0.00754 0.90963 D80 -1.20160 0.00011 0.00338 0.00315 0.00652 -1.19508 D81 0.86121 0.00050 0.00426 0.00217 0.00641 0.86763 D82 3.00921 0.00009 0.00556 -0.00233 0.00322 3.01243 D83 0.68227 -0.00018 -0.00196 0.01410 0.01214 0.69441 D84 2.77601 -0.00009 -0.00226 0.01463 0.01237 2.78838 D85 -1.37451 0.00005 -0.00200 0.01647 0.01447 -1.36004 D86 2.76952 -0.00030 -0.00225 0.01083 0.00858 2.77810 D87 -1.41992 -0.00021 -0.00255 0.01136 0.00881 -1.41112 D88 0.71274 -0.00008 -0.00229 0.01320 0.01091 0.72365 D89 -1.39066 -0.00000 -0.00139 0.01445 0.01306 -1.37760 D90 0.70308 0.00009 -0.00169 0.01498 0.01329 0.71637 D91 2.83575 0.00022 -0.00144 0.01683 0.01539 2.85114 D92 -1.65517 0.00007 0.00482 -0.01385 -0.00904 -1.66420 D93 0.33654 -0.00014 0.00447 -0.01411 -0.00965 0.32689 D94 2.43771 0.00021 0.00520 -0.01378 -0.00859 2.42912 D95 2.53569 -0.00039 0.00407 -0.01304 -0.00897 2.52672 D96 -1.75578 -0.00059 0.00373 -0.01330 -0.00958 -1.76537 D97 0.34538 -0.00025 0.00445 -0.01297 -0.00852 0.33686 D98 0.39427 0.00026 0.00473 -0.01203 -0.00731 0.38696 D99 2.38598 0.00006 0.00438 -0.01230 -0.00793 2.37806 D100 -1.79604 0.00040 0.00511 -0.01197 -0.00686 -1.80290 D101 1.45302 0.00001 -0.00222 0.00091 -0.00131 1.45171 D102 -0.65999 0.00003 -0.00179 0.00028 -0.00151 -0.66149 D103 -2.79137 -0.00013 -0.00193 -0.00158 -0.00351 -2.79489 D104 -0.60330 0.00010 -0.00161 0.00041 -0.00119 -0.60449 D105 -2.71630 0.00012 -0.00119 -0.00021 -0.00139 -2.71769 D106 1.43549 -0.00004 -0.00133 -0.00207 -0.00340 1.43210 D107 -2.69641 -0.00011 -0.00267 0.00168 -0.00099 -2.69740 D108 1.47377 -0.00008 -0.00224 0.00105 -0.00119 1.47259 D109 -0.65761 -0.00024 -0.00238 -0.00081 -0.00320 -0.66081 D110 -0.00467 0.00007 0.00119 -0.00097 0.00022 -0.00445 D111 3.10641 0.00007 0.00297 -0.00570 -0.00270 3.10371 D112 -3.13680 -0.00026 -0.00137 -0.00104 -0.00244 -3.13924 D113 -0.02572 -0.00026 0.00041 -0.00577 -0.00537 -0.03109 D114 0.01891 -0.00016 0.00261 -0.02009 -0.01746 0.00145 D115 -3.08495 -0.00012 0.00041 -0.01418 -0.01378 -3.09872 D116 -3.12486 -0.00003 0.00211 -0.02175 -0.01962 3.13871 D117 0.05446 0.00001 -0.00009 -0.01584 -0.01594 0.03853 Item Value Threshold Converged? Maximum Force 0.013371 0.002500 NO RMS Force 0.001603 0.001667 YES Maximum Displacement 0.343248 0.010000 NO RMS Displacement 0.058594 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.895065 0.000000 3 P 2.849648 5.532850 0.000000 4 O 1.614066 1.642718 4.024836 0.000000 5 O 1.643294 3.974650 1.624403 2.500269 0.000000 6 O 3.791873 1.596393 6.390976 2.431230 4.921375 7 O 1.587091 3.786688 3.149716 2.486840 2.550477 8 O 3.045817 1.612508 5.857216 2.575775 4.496719 9 O 3.717816 6.249451 1.591717 4.958495 2.561290 10 O 4.014109 6.336166 1.592736 4.771011 2.503299 11 O 8.504726 6.294727 10.994198 7.210686 9.629717 12 O 5.712348 4.253219 8.109378 4.680475 6.908860 13 O 1.479877 3.219772 3.550256 2.614503 2.615679 14 O 3.839135 1.469973 6.129131 2.616655 4.517183 15 O 3.053260 5.907048 1.489743 4.409123 2.557048 16 O 7.782763 8.396509 9.361038 8.179288 9.100417 17 N 4.029523 4.437808 6.332673 4.480007 5.617717 18 N 6.817259 6.006750 9.065168 6.242530 8.146365 19 N 4.944313 4.530738 7.367845 4.734368 6.469146 20 N 5.775263 6.311319 7.684948 6.192841 7.228990 21 N 8.053454 7.843563 9.980171 7.849520 9.363560 22 C 5.105728 2.639318 7.791740 3.824344 6.320549 23 C 6.903717 5.540970 9.288574 6.012973 8.176707 24 C 6.036468 3.922910 8.563384 4.758136 7.185609 25 C 7.400844 5.177985 10.019259 6.192835 8.644992 26 C 7.524770 5.726039 10.128863 6.568551 8.897746 27 C 4.812705 5.042449 7.036148 5.053619 6.355668 28 C 6.073935 5.641170 8.320279 5.782710 7.499653 29 C 6.830628 7.230668 8.645027 7.099014 8.219169 30 C 6.932584 6.877129 8.933402 6.870145 8.318327 31 C 7.954004 7.369971 10.012475 7.493459 9.235173 32 H 2.143336 4.708711 2.680992 3.342102 2.644254 33 H 2.894115 2.179996 5.531925 2.838492 4.258751 34 H 4.468335 6.820029 2.145422 5.199011 3.135702 35 H 3.845640 6.440451 2.160605 5.255311 3.061335 36 H 8.620190 6.256740 11.063427 7.217909 9.640919 37 H 3.268753 3.457054 5.808743 3.580014 4.901945 38 H 4.179833 5.109006 6.142067 4.955183 5.657495 39 H 4.303540 3.594801 6.852464 3.859070 5.801271 40 H 5.648382 2.873950 8.284927 4.261089 6.733009 41 H 5.202017 2.917292 8.005836 4.175020 6.594041 42 H 7.673568 6.330114 9.914183 6.714738 8.830672 43 H 6.331087 4.212224 8.672224 4.914172 7.276036 44 H 7.623648 5.168740 10.340585 6.411073 8.901020 45 H 8.597715 6.805733 11.181915 7.657677 9.974937 46 H 7.162632 5.439278 9.851202 6.354305 8.639962 47 H 8.787744 8.055735 10.807588 8.207487 10.003281 6 7 8 9 10 6 O 0.000000 7 O 4.096781 0.000000 8 O 2.473576 3.807946 0.000000 9 O 7.370405 4.392025 6.425309 0.000000 10 O 7.071170 4.230381 6.975897 2.464837 0.000000 11 O 4.836429 8.338749 6.693131 12.129539 11.501490 12 O 2.714534 5.266678 4.549518 9.337211 8.731938 13 O 4.395828 2.643639 2.733381 3.859987 4.943554 14 O 2.648179 5.007226 2.635653 6.611869 6.768241 15 O 6.540400 2.644485 5.972890 2.635954 2.642817 16 O 7.762012 6.580048 7.522505 10.394680 10.470950 17 N 4.502555 3.633437 3.201314 7.057540 7.692642 18 N 4.688259 5.962940 5.790452 10.326375 9.842848 19 N 3.759113 4.248169 3.836277 8.426008 8.431118 20 N 5.910537 4.818013 5.302212 8.612039 8.926453 21 N 6.701354 6.913822 7.388414 11.245915 10.826052 22 C 1.437984 5.360667 3.064410 8.719127 8.507839 23 C 4.052982 6.303508 5.583124 10.530572 9.964105 24 C 2.398854 5.954368 4.405974 9.667947 9.149683 25 C 3.786549 7.299240 5.382920 11.080924 10.672898 26 C 4.349463 7.169399 5.597317 11.234417 10.902328 27 C 4.663892 4.052532 4.047108 7.966199 8.266880 28 C 4.599891 5.171968 5.134231 9.497203 9.264284 29 C 6.562201 5.707771 6.386913 9.703617 9.758012 30 C 5.923188 5.844765 6.258947 10.112458 9.907435 31 C 6.057207 6.931271 7.117928 11.322439 10.755945 32 H 5.091015 0.995578 4.652753 3.935254 3.838525 33 H 3.359163 3.896046 0.978148 5.881179 6.752553 34 H 7.372142 4.343989 7.458200 3.220244 0.972481 35 H 7.593383 4.469654 6.371110 0.973276 3.319814 36 H 4.869664 8.588031 6.837756 12.165176 11.484941 37 H 3.695120 3.179988 2.221587 6.517268 7.132050 38 H 5.352001 3.744388 3.855875 6.748430 7.588625 39 H 2.751347 3.787925 3.124377 7.926441 7.841332 40 H 2.084709 6.133779 3.486726 9.104037 8.931252 41 H 2.072110 5.430696 2.723556 8.851902 8.896360 42 H 4.772903 7.009343 6.546181 11.228963 10.455544 43 H 2.717674 6.291765 5.030390 9.818243 9.073927 44 H 4.004973 7.715564 5.262661 11.278551 11.060441 45 H 5.428286 8.187754 6.640936 12.302647 11.947167 46 H 4.264092 6.865504 5.020171 10.861669 10.762668 47 H 6.639763 7.778433 7.941010 12.164072 11.447859 11 12 13 14 15 11 O 0.000000 12 O 3.197503 0.000000 13 O 9.065273 6.416087 0.000000 14 O 6.816288 5.329592 4.002485 0.000000 15 O 10.914695 7.848763 3.716462 6.791091 0.000000 16 O 8.850550 6.484087 7.903200 9.838317 8.179155 17 N 7.641094 4.971664 3.676546 5.754801 5.675055 18 N 4.353073 2.331724 7.368639 7.271332 8.433106 19 N 5.671612 2.983155 5.178879 5.924519 6.732517 20 N 7.918631 5.287644 5.736160 7.725125 6.688302 21 N 6.372442 4.544252 8.519454 9.210133 9.053819 22 C 3.718324 2.416583 5.489356 3.334869 7.884981 23 C 2.945690 1.429156 7.505089 6.623905 8.874848 24 C 2.470430 1.433695 6.632275 4.672736 8.525628 25 C 1.419688 2.401821 7.830149 5.812288 9.917562 26 C 2.369933 2.339285 7.895134 6.632022 9.804643 27 C 7.049471 4.348835 4.792855 6.447705 6.239371 28 C 5.386142 2.930524 6.463641 7.011907 7.585147 29 C 7.793030 5.342844 6.980666 8.666247 7.581548 30 C 6.491061 4.217530 7.273561 8.283540 8.006371 31 C 5.169196 3.612124 8.526247 8.654185 9.241964 32 H 9.276893 6.161878 2.999456 5.856558 1.797667 33 H 7.659337 5.499108 2.144706 2.895964 5.718003 34 H 11.598221 8.765289 5.513212 7.376577 2.677186 35 H 12.349611 9.511594 3.672508 6.881142 2.733040 36 H 0.970147 3.677211 9.211883 6.585714 11.110477 37 H 7.301724 4.649079 2.920153 4.754475 5.366823 38 H 8.642939 5.912149 3.663380 6.378026 5.366077 39 H 5.242774 2.393804 4.664649 4.987690 6.394230 40 H 3.877170 3.363665 5.956504 3.052881 8.545414 41 H 4.085592 2.749086 5.331475 3.728851 7.985753 42 H 2.782489 2.085203 8.398189 7.341470 9.507870 43 H 2.529327 2.061525 7.086658 4.764667 8.748289 44 H 2.085842 3.272604 7.879871 5.616378 10.320541 45 H 2.491418 3.301653 8.949789 7.668937 10.810932 46 H 3.310466 2.733016 7.347647 6.397546 9.491714 47 H 5.000575 4.013382 9.438449 9.269351 10.078938 16 17 18 19 20 16 O 0.000000 17 N 4.604314 0.000000 18 N 4.600752 4.811102 0.000000 19 N 4.093045 2.338894 2.484213 0.000000 20 N 2.298536 2.306562 4.086892 2.396576 0.000000 21 N 3.066764 5.461028 2.254174 3.581823 3.765588 22 C 7.905027 4.931057 4.388649 3.843169 6.160643 23 C 6.005426 5.425070 1.444127 3.154685 5.219912 24 C 7.705826 5.620604 3.553339 3.931579 6.324933 25 C 7.968760 6.329454 3.701176 4.506293 6.794927 26 C 6.662444 5.718634 2.532593 3.671085 5.738747 27 C 3.479739 1.371636 3.668552 1.401623 1.296343 28 C 3.595110 3.570480 1.375289 1.379193 2.726423 29 C 1.219572 3.630890 3.608656 2.874475 1.414407 30 C 2.385911 4.097441 2.215886 2.430700 2.418636 31 C 4.272768 5.749829 1.397452 3.550248 4.493153 32 H 6.707986 4.110117 6.662307 4.945026 5.097245 33 H 7.907302 3.371399 6.635130 4.514448 5.628718 34 H 10.265656 7.897296 9.743206 8.486121 8.898135 35 H 10.063892 6.717831 10.345929 8.303969 8.272083 36 H 9.675054 8.151578 5.164368 6.305384 8.624231 37 H 5.491009 1.011463 4.972772 2.539329 3.212040 38 H 4.630778 1.010451 5.634128 3.220582 2.451111 39 H 5.042800 2.579633 2.765489 1.014119 3.269974 40 H 8.966658 5.806785 5.393952 4.900332 7.181720 41 H 7.344733 4.265325 4.211494 3.323296 5.530428 42 H 6.599051 6.444723 2.050246 4.148934 6.085128 43 H 8.539036 6.492716 4.279006 4.842953 7.216619 44 H 8.518629 6.494070 4.542434 4.952328 7.190968 45 H 6.978805 6.580773 3.012660 4.505487 6.349577 46 H 6.181019 4.941555 2.688563 3.112701 5.069853 47 H 5.195791 6.792121 2.159067 4.540497 5.572785 21 22 23 24 25 21 N 0.000000 22 C 6.539475 0.000000 23 C 3.625858 3.480008 0.000000 24 C 5.805825 1.522678 2.339622 0.000000 25 C 5.835099 2.550781 2.372328 1.557468 0.000000 26 C 4.470986 3.318285 1.534838 2.398532 1.528326 27 C 4.095016 4.937589 4.527384 5.253801 5.841717 28 C 2.259265 4.514120 2.544389 4.123341 4.459379 29 C 2.595142 6.687652 4.956797 6.530704 6.846727 30 C 1.386272 5.886907 3.624594 5.457650 5.676759 31 C 1.302564 5.766035 2.527809 4.820958 4.779170 32 H 7.364873 6.352851 7.129509 6.919148 8.250113 33 H 8.092270 4.015234 6.519430 5.379905 6.342650 34 H 10.598342 8.804975 9.937001 9.304204 10.828445 35 H 11.151274 8.884863 10.638302 9.880399 11.230624 36 H 7.250213 3.781408 3.725601 2.683610 1.961584 37 H 5.985502 4.247176 5.338000 5.121319 5.971801 38 H 6.006874 5.885982 6.355509 6.602362 7.338293 39 H 4.307578 2.972675 3.005724 3.205464 4.046786 40 H 7.572403 1.096102 4.358649 2.164274 2.887201 41 H 6.215386 1.096824 3.517844 2.164864 2.719379 42 H 3.894340 4.226046 1.097018 2.850589 2.765025 43 H 6.509955 2.158340 3.011637 1.097551 2.195441 44 H 6.609631 2.592781 3.338418 2.215110 1.100175 45 H 4.582820 4.348033 2.207863 3.355705 2.182847 46 H 4.435669 3.256545 2.165876 2.826143 2.177916 47 H 2.130961 6.256930 2.805224 5.110260 4.913677 26 27 28 29 30 26 C 0.000000 27 C 4.980348 0.000000 28 C 3.322162 2.336503 0.000000 29 C 5.604756 2.381116 2.460684 0.000000 30 C 4.387004 2.726655 1.375520 1.470518 0.000000 31 C 3.490136 4.460488 2.193204 3.582705 2.136414 32 H 8.047927 4.541621 5.801133 5.978637 6.293538 33 H 6.531577 4.456563 5.864012 6.835344 6.888718 34 H 10.983660 8.332061 9.199703 9.617179 9.755511 35 H 11.289533 7.699097 9.413886 9.424204 9.957707 36 H 3.226065 7.675413 6.147574 8.586244 7.314251 37 H 5.601681 2.080538 3.897188 4.446824 4.682409 38 H 6.698408 2.006307 4.330509 3.857748 4.623257 39 H 3.546368 2.110574 2.067492 3.831300 3.297032 40 H 3.981689 5.940355 5.582035 7.748881 6.952196 41 H 3.105686 4.314842 4.120652 6.133384 5.447598 42 H 2.175209 5.492350 3.363007 5.650313 4.230850 43 H 3.257694 6.152446 4.971829 7.384234 6.270245 44 H 2.198754 6.181553 5.107791 7.382638 6.331618 45 H 1.091888 5.747938 3.933700 6.032382 4.761615 46 H 1.094783 4.287695 3.015624 5.098361 4.077651 47 H 3.720715 5.524679 3.222208 4.613246 3.195048 31 32 33 34 35 31 C 0.000000 32 H 7.513535 0.000000 33 H 7.925259 4.604889 0.000000 34 H 10.557565 3.862820 7.316697 0.000000 35 H 11.319871 3.950788 5.742480 3.967317 0.000000 36 H 6.041965 9.546113 7.786094 11.619956 12.441534 37 H 6.077567 3.815075 2.422018 7.419725 6.259656 38 H 6.453789 3.986388 3.798511 7.786850 6.294742 39 H 4.030426 4.619461 3.908000 7.950123 7.893012 40 H 6.747761 7.125707 4.337651 9.304484 9.309990 41 H 5.581127 6.391608 3.655788 9.212632 8.897939 42 H 2.627490 7.807912 7.493171 10.361485 11.398344 43 H 5.445038 7.246938 5.974116 9.207769 10.133006 44 H 5.647872 8.683960 6.171132 11.303104 11.393229 45 H 3.578559 9.040853 7.560309 11.997893 12.344411 46 H 3.721549 7.725388 5.897028 10.895576 10.832120 47 H 1.082874 8.376221 8.791827 11.215300 12.214839 36 37 38 39 40 36 H 0.000000 37 H 7.708671 0.000000 38 H 9.154069 1.719340 0.000000 39 H 5.756389 2.366134 3.522048 0.000000 40 H 3.695333 5.052640 6.734372 4.040186 0.000000 41 H 4.324152 3.667090 5.240091 2.611082 1.784184 42 H 3.551879 6.359047 7.349160 3.999314 4.994078 43 H 2.416709 5.928181 7.444165 4.059185 2.450842 44 H 2.345270 6.083176 7.499297 4.482910 2.613327 45 H 3.434976 6.557192 7.533494 4.528526 4.906073 46 H 4.076585 4.882124 5.912544 3.109743 3.970195 47 H 5.873413 7.064563 7.518919 4.908921 7.163437 41 42 43 44 45 41 H 0.000000 42 H 4.441386 0.000000 43 H 3.068610 3.180987 0.000000 44 H 2.567454 3.834612 2.845384 0.000000 45 H 4.117607 2.454626 4.072332 2.720763 0.000000 46 H 2.692126 3.062668 3.855088 2.436682 1.781878 47 H 6.184807 2.473723 5.589575 5.847752 3.576082 46 47 46 H 0.000000 47 H 4.200102 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.833658 -0.161235 0.257046 2 15 0 -1.022312 -2.355644 0.790900 3 15 0 -5.251868 0.769223 -0.929126 4 8 0 -1.977284 -1.452687 -0.194604 5 8 0 -4.235292 -0.440924 -0.553887 6 8 0 0.318073 -2.244164 -0.068989 7 8 0 -2.132029 1.001684 -0.564048 8 8 0 -0.673333 -1.378838 2.025503 9 8 0 -6.458943 0.648221 0.101355 10 8 0 -5.926930 0.237139 -2.270015 11 8 0 4.894981 -3.461547 -1.049263 12 8 0 2.604198 -1.232110 -1.126380 13 8 0 -3.014191 -0.001634 1.717173 14 8 0 -1.566443 -3.683385 1.110034 15 8 0 -4.517345 2.064224 -0.981874 16 8 0 2.957052 5.032602 0.508328 17 7 0 0.224433 1.692743 2.113897 18 7 0 3.813264 0.753807 -0.949662 19 7 0 1.938608 1.070793 0.649244 20 7 0 1.626425 3.347631 1.329044 21 7 0 4.497568 2.898470 -1.065626 22 6 0 1.564144 -2.748454 0.441695 23 6 0 3.921686 -0.681362 -1.068136 24 6 0 2.623984 -2.580116 -0.638560 25 6 0 4.057843 -2.837237 -0.087520 26 6 0 4.584296 -1.415504 0.105623 27 6 0 1.276461 2.099427 1.333364 28 6 0 2.997777 1.494142 -0.126069 29 6 0 2.693223 3.842417 0.543120 30 6 0 3.416804 2.802033 -0.202840 31 6 0 4.702713 1.685028 -1.492415 32 1 0 -2.768817 1.754428 -0.702078 33 1 0 -1.454996 -1.192656 2.583280 34 1 0 -5.706072 0.808191 -3.025555 35 1 0 -6.360756 1.246475 0.862748 36 1 0 4.551388 -4.349561 -1.235170 37 1 0 -0.215540 0.794230 1.965053 38 1 0 -0.378920 2.446246 2.412576 39 1 0 1.450888 0.221539 0.385928 40 1 0 1.457848 -3.805502 0.711492 41 1 0 1.837728 -2.178752 1.338140 42 1 0 4.465029 -0.882031 -1.999779 43 1 0 2.410914 -3.254192 -1.478108 44 1 0 4.037326 -3.410286 0.851404 45 1 0 5.675243 -1.380580 0.076761 46 1 0 4.236258 -0.990072 1.052421 47 1 0 5.464260 1.372381 -2.195916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1720207 0.0755731 0.0595661 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4141.4942199361 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66090368 A.U. after 12 cycles Convg = 0.5269D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010582926 RMS 0.001531330 Step number 31 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.22D-01 RLast= 2.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00377 0.00606 0.00726 0.01083 Eigenvalues --- 0.01313 0.01580 0.01851 0.02164 0.02308 Eigenvalues --- 0.02333 0.02410 0.02612 0.02807 0.03025 Eigenvalues --- 0.03052 0.03139 0.03397 0.03569 0.03719 Eigenvalues --- 0.04181 0.04478 0.04762 0.04941 0.05152 Eigenvalues --- 0.05273 0.05300 0.05471 0.05482 0.05538 Eigenvalues --- 0.05654 0.05879 0.05951 0.06063 0.06118 Eigenvalues --- 0.06462 0.06859 0.07342 0.07603 0.08399 Eigenvalues --- 0.09228 0.11218 0.11679 0.11952 0.12136 Eigenvalues --- 0.13602 0.13855 0.14232 0.14498 0.14632 Eigenvalues --- 0.14980 0.15389 0.15653 0.15763 0.15969 Eigenvalues --- 0.16005 0.16028 0.16108 0.16201 0.16243 Eigenvalues --- 0.16898 0.17318 0.18018 0.18536 0.19779 Eigenvalues --- 0.20363 0.20680 0.21244 0.21555 0.21796 Eigenvalues --- 0.22319 0.23557 0.23690 0.23815 0.24171 Eigenvalues --- 0.24908 0.24984 0.24990 0.25033 0.25234 Eigenvalues --- 0.25901 0.27539 0.27562 0.28300 0.33705 Eigenvalues --- 0.33928 0.34067 0.34253 0.34277 0.34304 Eigenvalues --- 0.34385 0.34486 0.37187 0.38048 0.39565 Eigenvalues --- 0.39722 0.40401 0.41680 0.44061 0.44986 Eigenvalues --- 0.47911 0.49301 0.51080 0.51541 0.53986 Eigenvalues --- 0.55574 0.56008 0.56402 0.58546 0.59551 Eigenvalues --- 0.60942 0.61101 0.61735 0.64705 0.67163 Eigenvalues --- 0.73646 0.75912 0.76828 0.76964 0.78763 Eigenvalues --- 0.80717 0.91176 0.91858 0.93860 0.95554 Eigenvalues --- 0.97686 0.98303 0.98633 0.99485 1.00076 Eigenvalues --- 1.00568 1.03069 1.06360 3.72997 32.24492 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.53990 0.29702 0.16308 Cosine: 0.973 > 0.840 Length: 0.944 GDIIS step was calculated using 3 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.16466973 RMS(Int)= 0.00624253 Iteration 2 RMS(Cart)= 0.01710321 RMS(Int)= 0.00009104 Iteration 3 RMS(Cart)= 0.00019077 RMS(Int)= 0.00002350 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05014 -0.00255 -0.00540 0.00473 -0.00068 3.04947 R2 3.10538 0.00037 0.00344 -0.00235 0.00109 3.10646 R3 2.99917 -0.00172 0.00075 -0.00222 -0.00147 2.99770 R4 2.79656 0.00074 -0.00138 0.00487 0.00349 2.80006 R5 3.10429 0.00396 -0.00597 0.01759 0.01161 3.11590 R6 3.01675 0.00107 -0.00275 0.00592 0.00317 3.01992 R7 3.04720 0.00129 0.00149 -0.00145 0.00004 3.04724 R8 2.77785 -0.00056 -0.00014 -0.00011 -0.00026 2.77759 R9 3.06968 0.00693 0.00322 -0.00122 0.00201 3.07169 R10 3.00791 0.00078 -0.00205 0.00377 0.00172 3.00963 R11 3.00983 -0.00096 -0.00017 -0.00040 -0.00057 3.00926 R12 2.81521 -0.00150 0.00083 -0.00078 0.00005 2.81526 R13 2.71740 0.00378 0.00339 -0.00159 0.00181 2.71921 R14 1.88137 -0.00231 -0.00077 0.00081 0.00004 1.88142 R15 1.84843 0.00116 -0.00183 0.00647 0.00464 1.85308 R16 1.83923 -0.00047 -0.00042 0.00056 0.00014 1.83936 R17 1.83772 -0.00012 -0.00056 0.00151 0.00095 1.83867 R18 2.68282 0.00037 0.00050 -0.00022 0.00028 2.68310 R19 1.83331 0.00005 0.00004 -0.00004 -0.00000 1.83331 R20 2.70071 0.00175 -0.00117 0.00463 0.00345 2.70417 R21 2.70929 0.00065 0.00042 -0.00011 0.00031 2.70960 R22 2.30466 -0.00017 0.00047 -0.00114 -0.00067 2.30398 R23 2.59202 -0.00109 0.00002 0.00067 0.00069 2.59271 R24 1.91139 -0.00112 0.00003 -0.00060 -0.00058 1.91081 R25 1.90948 -0.00050 -0.00013 -0.00015 -0.00027 1.90920 R26 2.72900 -0.00067 0.00068 -0.00300 -0.00232 2.72668 R27 2.59892 -0.00085 0.00008 -0.00113 -0.00104 2.59787 R28 2.64080 -0.00006 -0.00031 0.00116 0.00085 2.64166 R29 2.64868 -0.00163 -0.00142 -0.00005 -0.00148 2.64720 R30 2.60630 -0.00138 0.00050 -0.00286 -0.00238 2.60392 R31 1.91641 -0.00055 -0.00023 -0.00048 -0.00071 1.91570 R32 2.44973 -0.00013 0.00067 -0.00162 -0.00095 2.44878 R33 2.67284 -0.00034 -0.00248 0.00458 0.00211 2.67495 R34 2.61968 -0.00039 -0.00086 0.00184 0.00097 2.62065 R35 2.46149 0.00010 0.00027 -0.00052 -0.00024 2.46125 R36 2.87744 0.00038 -0.00083 0.00046 -0.00037 2.87707 R37 2.07133 -0.00005 -0.00021 0.00052 0.00031 2.07165 R38 2.07270 -0.00020 -0.00071 0.00050 -0.00020 2.07250 R39 2.90042 -0.00040 0.00022 -0.00019 0.00003 2.90045 R40 2.07306 -0.00004 -0.00007 0.00017 0.00010 2.07316 R41 2.94319 -0.00046 -0.00169 0.00119 -0.00049 2.94270 R42 2.07407 -0.00001 -0.00026 0.00034 0.00008 2.07415 R43 2.88812 -0.00053 0.00005 -0.00014 -0.00009 2.88803 R44 2.07903 -0.00008 -0.00008 -0.00004 -0.00012 2.07891 R45 2.06337 -0.00000 -0.00008 0.00007 -0.00001 2.06336 R46 2.06884 0.00002 0.00008 -0.00003 0.00005 2.06889 R47 2.59936 0.00014 0.00066 -0.00143 -0.00078 2.59857 R48 2.77888 -0.00043 -0.00006 0.00009 0.00004 2.77892 R49 2.04634 -0.00023 -0.00013 0.00003 -0.00010 2.04623 A1 1.75003 -0.00174 -0.00926 0.02049 0.01122 1.76125 A2 1.77926 -0.00171 -0.00131 -0.00028 -0.00167 1.77759 A3 2.01208 -0.00043 0.00134 -0.00786 -0.00652 2.00556 A4 1.81984 0.00656 0.00807 -0.00298 0.00510 1.82494 A5 1.98362 -0.00273 0.00085 -0.00271 -0.00181 1.98181 A6 2.07757 0.00031 -0.00078 -0.00259 -0.00336 2.07421 A7 1.69772 0.00278 -0.00062 -0.00288 -0.00350 1.69422 A8 1.82571 0.00189 0.00389 -0.00669 -0.00280 1.82291 A9 1.99494 -0.00228 -0.00031 0.00077 0.00045 1.99539 A10 1.76032 0.00027 -0.00204 0.00728 0.00524 1.76556 A11 2.08383 -0.00163 0.00130 -0.00124 0.00006 2.08388 A12 2.04997 -0.00007 -0.00177 0.00178 0.00001 2.04997 A13 1.84253 -0.00264 -0.00579 0.00878 0.00298 1.84551 A14 1.78324 -0.00077 0.00498 -0.00857 -0.00360 1.77964 A15 1.92539 0.00607 0.00836 -0.00870 -0.00036 1.92503 A16 1.77034 0.00039 0.00065 -0.00156 -0.00091 1.76942 A17 2.05207 -0.00269 0.00099 -0.01014 -0.00913 2.04294 A18 2.05960 -0.00076 -0.00912 0.02024 0.01115 2.07075 A19 2.18998 0.00606 0.01097 -0.03327 -0.02230 2.16768 A20 2.11880 0.01058 0.01034 -0.04943 -0.03909 2.07971 A21 2.10807 -0.00161 0.00245 -0.00519 -0.00274 2.10533 A22 1.92088 0.00049 -0.00839 0.01660 0.00821 1.92909 A23 1.95946 -0.00098 0.00239 -0.01526 -0.01287 1.94659 A24 1.96409 -0.00038 -0.00059 -0.00126 -0.00185 1.96224 A25 1.94083 0.00065 -0.00118 0.00536 0.00418 1.94501 A26 1.90022 -0.00008 -0.00036 0.00013 -0.00022 1.90000 A27 1.91319 -0.00042 0.00212 -0.00651 -0.00434 1.90885 A28 2.10979 -0.00115 0.00268 -0.01271 -0.01003 2.09977 A29 1.98787 0.00066 -0.00015 0.00287 0.00272 1.99059 A30 2.03331 0.00047 -0.00081 0.00536 0.00456 2.03787 A31 2.25057 0.00054 0.00308 -0.00411 -0.00105 2.24953 A32 2.19271 -0.00044 -0.00426 0.00791 0.00364 2.19634 A33 1.82479 -0.00011 -0.00006 0.00033 0.00025 1.82505 A34 1.99534 0.00008 0.00137 -0.00230 -0.00084 1.99450 A35 2.11077 0.00001 0.00242 -0.00156 0.00106 2.11183 A36 2.07194 0.00002 0.00553 -0.01069 -0.00499 2.06695 A37 2.14396 -0.00036 0.00000 -0.00057 -0.00059 2.14338 A38 1.83579 -0.00017 -0.00022 0.00087 0.00064 1.83643 A39 1.88854 -0.00060 -0.00392 -0.00056 -0.00449 1.88405 A40 1.91939 -0.00063 0.00016 -0.00227 -0.00213 1.91727 A41 1.90101 0.00076 -0.00191 0.00530 0.00339 1.90441 A42 1.92702 -0.00117 0.00149 -0.00335 -0.00186 1.92516 A43 1.92709 0.00166 0.00241 0.00117 0.00361 1.93069 A44 1.90066 -0.00001 0.00166 -0.00020 0.00148 1.90215 A45 1.89347 0.00126 0.00146 -0.00440 -0.00295 1.89053 A46 1.81813 0.00024 0.00124 -0.00208 -0.00083 1.81730 A47 1.92996 -0.00089 -0.00112 0.00022 -0.00090 1.92906 A48 2.03200 -0.00111 -0.00221 0.00542 0.00321 2.03521 A49 1.86361 -0.00007 -0.00073 0.00268 0.00195 1.86556 A50 1.92638 0.00053 0.00137 -0.00217 -0.00081 1.92558 A51 1.91318 0.00053 -0.00037 0.00125 0.00087 1.91404 A52 1.86326 -0.00053 -0.00030 0.00080 0.00052 1.86378 A53 1.89073 0.00047 -0.00134 0.00195 0.00061 1.89134 A54 1.95146 0.00117 0.00200 0.00216 0.00414 1.95561 A55 1.91734 -0.00131 -0.00180 -0.00335 -0.00512 1.91222 A56 1.92620 -0.00030 0.00173 -0.00263 -0.00090 1.92530 A57 1.95604 -0.00036 -0.00034 -0.00104 -0.00139 1.95465 A58 1.86667 -0.00080 0.00023 -0.00155 -0.00133 1.86534 A59 1.93916 0.00026 -0.00033 -0.00004 -0.00036 1.93880 A60 1.78060 0.00125 -0.00012 0.00120 0.00110 1.78170 A61 1.95063 -0.00034 0.00084 -0.00049 0.00034 1.95098 A62 1.96396 0.00003 -0.00030 0.00199 0.00169 1.96565 A63 1.77175 -0.00044 0.00113 -0.00465 -0.00351 1.76823 A64 1.97777 0.00009 -0.00064 0.00150 0.00086 1.97862 A65 1.91586 0.00013 0.00040 0.00006 0.00046 1.91631 A66 1.95043 -0.00009 -0.00057 0.00122 0.00064 1.95107 A67 1.94044 0.00038 0.00031 -0.00017 0.00014 1.94058 A68 1.90505 -0.00006 -0.00050 0.00165 0.00115 1.90620 A69 2.00699 -0.00142 0.00155 -0.00618 -0.00461 2.00237 A70 2.08799 0.00090 -0.00136 0.00522 0.00388 2.09186 A71 2.18643 0.00051 -0.00021 0.00076 0.00051 2.18694 A72 2.24820 -0.00030 0.00223 -0.00499 -0.00273 2.24548 A73 1.87317 0.00025 -0.00034 0.00112 0.00079 1.87396 A74 2.16179 0.00005 -0.00189 0.00387 0.00195 2.16373 A75 2.11812 0.00005 0.00068 -0.00124 -0.00056 2.11756 A76 2.17673 0.00010 -0.00094 0.00144 0.00050 2.17723 A77 1.98833 -0.00015 0.00026 -0.00022 0.00004 1.98837 A78 1.91599 -0.00008 0.00033 -0.00110 -0.00077 1.91522 A79 2.27854 0.00019 -0.00075 0.00279 0.00206 2.28060 A80 2.08806 -0.00012 0.00050 -0.00179 -0.00130 2.08675 A81 1.97499 0.00011 0.00030 -0.00120 -0.00089 1.97410 A82 2.10312 -0.00004 -0.00032 0.00082 0.00050 2.10362 A83 2.20506 -0.00008 0.00002 0.00036 0.00038 2.20545 D1 -2.40742 0.00329 0.00154 0.08928 0.09083 -2.31658 D2 2.00619 -0.00270 -0.00408 0.08682 0.08276 2.08895 D3 -0.27033 -0.00144 -0.00294 0.09576 0.09279 -0.17754 D4 -2.73252 -0.00395 -0.00440 -0.19315 -0.19761 -2.93013 D5 -0.89549 -0.00463 -0.00674 -0.18780 -0.19447 -1.08996 D6 1.39364 -0.00093 -0.00052 -0.19554 -0.19607 1.19757 D7 2.70951 -0.00067 0.01082 -0.07789 -0.06706 2.64245 D8 0.89447 -0.00011 0.01891 -0.09888 -0.07999 0.81449 D9 -1.33828 -0.00251 0.01096 -0.09052 -0.07955 -1.41783 D10 -2.18701 -0.00254 0.01269 -0.12799 -0.11530 -2.30232 D11 -0.38464 -0.00107 0.01110 -0.12248 -0.11137 -0.49601 D12 1.88122 -0.00127 0.01169 -0.12498 -0.11329 1.76792 D13 3.00964 0.00292 -0.00338 0.01033 0.00694 3.01659 D14 1.15159 0.00025 -0.00688 0.01656 0.00970 1.16129 D15 -1.12269 0.00129 -0.00357 0.00847 0.00490 -1.11779 D16 1.20221 -0.00245 0.02008 -0.04814 -0.02806 1.17415 D17 2.95723 0.00104 0.01974 -0.05063 -0.03089 2.92634 D18 -1.03052 -0.00096 0.01846 -0.04472 -0.02626 -1.05679 D19 -1.81706 -0.00083 -0.04113 0.20076 0.15962 -1.65744 D20 2.62131 -0.00019 -0.04177 0.20279 0.16098 2.78228 D21 0.41686 -0.00208 -0.03858 0.18859 0.15006 0.56692 D22 1.69612 0.00104 0.01980 -0.00527 0.01451 1.71063 D23 -2.73283 -0.00043 0.02366 -0.01249 0.01118 -2.72166 D24 -0.45960 -0.00300 0.01280 0.00596 0.01877 -0.44083 D25 -2.02341 -0.00284 -0.01203 0.12006 0.10800 -1.91541 D26 2.35929 0.00007 -0.00749 0.11366 0.10614 2.46542 D27 0.09076 0.00386 -0.00301 0.11419 0.11123 0.20199 D28 3.07655 -0.00239 -0.02084 0.06857 0.04774 3.12429 D29 0.97041 -0.00022 -0.02035 0.07435 0.05400 1.02442 D30 -1.11122 -0.00029 -0.02130 0.07272 0.05140 -1.05982 D31 -1.14235 0.00039 -0.00825 0.01010 0.00187 -1.14048 D32 -3.07985 -0.00047 -0.00806 0.01004 0.00196 -3.07789 D33 1.05380 -0.00014 -0.00765 0.00862 0.00098 1.05477 D34 -2.68305 0.00028 0.01305 -0.02858 -0.01553 -2.69858 D35 -0.50769 -0.00021 0.01195 -0.02573 -0.01379 -0.52148 D36 1.56187 0.00011 0.01370 -0.02935 -0.01564 1.54622 D37 2.22882 0.00169 -0.01009 0.02755 0.01746 2.24628 D38 0.11206 0.00030 -0.01210 0.02376 0.01165 0.12372 D39 -1.96234 0.00070 -0.01327 0.02539 0.01212 -1.95022 D40 -0.33305 -0.00003 0.00480 -0.01412 -0.00932 -0.34238 D41 2.86932 0.00022 0.00504 -0.01060 -0.00557 2.86375 D42 -2.88951 -0.00020 0.00211 -0.00854 -0.00644 -2.89594 D43 0.31286 0.00005 0.00235 -0.00503 -0.00268 0.31019 D44 0.79955 0.00100 -0.00181 -0.02078 -0.02260 0.77695 D45 -1.24297 0.00047 -0.00307 -0.01833 -0.02140 -1.26438 D46 2.88002 0.00059 -0.00276 -0.02139 -0.02415 2.85587 D47 -2.55737 0.00089 -0.00996 0.00852 -0.00143 -2.55880 D48 1.68330 0.00036 -0.01121 0.01098 -0.00024 1.68306 D49 -0.47689 0.00048 -0.01091 0.00792 -0.00299 -0.47988 D50 -0.18833 0.00054 -0.00687 0.02552 0.01864 -0.16968 D51 2.96051 0.00006 -0.00732 0.02449 0.01718 2.97769 D52 3.13365 0.00068 0.00051 0.00007 0.00056 3.13422 D53 -0.00069 0.00020 0.00006 -0.00096 -0.00090 -0.00160 D54 -2.96298 -0.00059 0.00518 -0.02317 -0.01798 -2.98096 D55 0.18219 -0.00011 0.00501 -0.02043 -0.01542 0.16677 D56 0.00608 -0.00059 -0.00083 -0.00041 -0.00125 0.00484 D57 -3.13193 -0.00011 -0.00101 0.00233 0.00131 -3.13062 D58 -3.13639 0.00054 0.01417 -0.02789 -0.01375 3.13305 D59 -0.05951 0.00028 0.01388 -0.03148 -0.01762 -0.07714 D60 0.48814 0.00030 -0.00842 0.00620 -0.00222 0.48591 D61 -2.71817 0.00004 -0.00872 0.00262 -0.00610 -2.72427 D62 -3.09642 -0.00055 -0.01331 0.02771 0.01443 -3.08199 D63 0.03684 -0.00000 -0.01278 0.02887 0.01611 0.05295 D64 -0.42625 -0.00033 0.00795 -0.00293 0.00498 -0.42127 D65 2.70702 0.00023 0.00847 -0.00177 0.00666 2.71368 D66 -3.13309 -0.00071 -0.00438 0.00093 -0.00347 -3.13656 D67 0.07599 -0.00036 -0.00417 0.00506 0.00089 0.07687 D68 3.07677 0.00035 -0.00605 0.01899 0.01296 3.08973 D69 -0.06064 0.00015 -0.00668 0.02323 0.01655 -0.04409 D70 0.00800 -0.00056 -0.00116 -0.00216 -0.00333 0.00467 D71 -3.09534 -0.00059 -0.00405 0.00128 -0.00278 -3.09812 D72 -0.00868 0.00071 0.00123 0.00158 0.00281 -0.00587 D73 3.12909 0.00020 0.00142 -0.00135 0.00007 3.12915 D74 0.88392 0.00172 -0.00412 0.02581 0.02168 0.90560 D75 2.94663 0.00212 -0.00349 0.02895 0.02547 2.97209 D76 -1.19175 0.00161 -0.00118 0.02469 0.02351 -1.16824 D77 2.98531 -0.00013 -0.00547 0.02068 0.01520 3.00051 D78 -1.23517 0.00028 -0.00485 0.02382 0.01899 -1.21619 D79 0.90963 -0.00023 -0.00254 0.01956 0.01704 0.92667 D80 -1.19508 0.00018 -0.00080 0.01902 0.01819 -1.17689 D81 0.86763 0.00059 -0.00018 0.02216 0.02198 0.88960 D82 3.01243 0.00008 0.00213 0.01790 0.02003 3.03246 D83 0.69441 -0.00023 -0.00686 0.01658 0.00973 0.70414 D84 2.78838 -0.00057 -0.00716 0.01590 0.00874 2.79712 D85 -1.36004 -0.00049 -0.00796 0.01913 0.01117 -1.34887 D86 2.77810 0.00090 -0.00541 0.01268 0.00727 2.78537 D87 -1.41112 0.00056 -0.00571 0.01199 0.00628 -1.40483 D88 0.72365 0.00063 -0.00651 0.01523 0.00871 0.73237 D89 -1.37760 0.00042 -0.00692 0.01856 0.01164 -1.36595 D90 0.71637 0.00008 -0.00722 0.01787 0.01066 0.72703 D91 2.85114 0.00015 -0.00802 0.02111 0.01309 2.86423 D92 -1.66420 0.00012 0.00729 -0.01074 -0.00346 -1.66766 D93 0.32689 -0.00029 0.00735 -0.01232 -0.00497 0.32192 D94 2.42912 0.00032 0.00733 -0.00950 -0.00217 2.42696 D95 2.52672 -0.00087 0.00678 -0.01402 -0.00725 2.51947 D96 -1.76537 -0.00127 0.00683 -0.01560 -0.00877 -1.77413 D97 0.33686 -0.00067 0.00682 -0.01278 -0.00596 0.33090 D98 0.38696 0.00021 0.00644 -0.00936 -0.00292 0.38404 D99 2.37806 -0.00019 0.00650 -0.01093 -0.00443 2.37363 D100 -1.80290 0.00042 0.00648 -0.00811 -0.00163 -1.80452 D101 1.45171 -0.00012 -0.00084 -0.00329 -0.00413 1.44758 D102 -0.66149 0.00008 -0.00047 -0.00291 -0.00338 -0.66487 D103 -2.79489 -0.00004 0.00036 -0.00579 -0.00542 -2.80031 D104 -0.60449 0.00004 -0.00050 -0.00205 -0.00255 -0.60704 D105 -2.71769 0.00024 -0.00013 -0.00167 -0.00180 -2.71949 D106 1.43210 0.00012 0.00070 -0.00454 -0.00384 1.42825 D107 -2.69740 -0.00032 -0.00128 -0.00315 -0.00444 -2.70184 D108 1.47259 -0.00012 -0.00091 -0.00277 -0.00369 1.46890 D109 -0.66081 -0.00025 -0.00008 -0.00565 -0.00573 -0.66654 D110 -0.00445 0.00021 0.00067 0.00196 0.00264 -0.00181 D111 3.10371 0.00024 0.00318 -0.00093 0.00224 3.10595 D112 -3.13924 -0.00024 0.00023 0.00104 0.00128 -3.13796 D113 -0.03109 -0.00021 0.00274 -0.00185 0.00088 -0.03020 D114 0.00145 -0.00004 0.00973 -0.02369 -0.01396 -0.01250 D115 -3.09872 -0.00007 0.00661 -0.01999 -0.01338 -3.11210 D116 3.13871 0.00018 0.01040 -0.02810 -0.01769 3.12101 D117 0.03853 0.00014 0.00727 -0.02440 -0.01712 0.02141 Item Value Threshold Converged? Maximum Force 0.010583 0.002500 NO RMS Force 0.001531 0.001667 YES Maximum Displacement 0.768475 0.010000 NO RMS Displacement 0.167287 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883385 0.000000 3 P 2.819260 5.483295 0.000000 4 O 1.613709 1.648864 4.054468 0.000000 5 O 1.643869 3.947754 1.625466 2.512112 0.000000 6 O 3.834232 1.598073 6.467457 2.433387 4.943381 7 O 1.586316 3.818700 3.223589 2.484281 2.555373 8 O 3.050305 1.612529 5.782511 2.577890 4.493445 9 O 3.600297 6.002686 1.592629 4.861743 2.565758 10 O 4.034018 6.389455 1.592434 4.895663 2.500256 11 O 8.554457 6.294563 11.140764 7.200305 9.658524 12 O 5.785469 4.245512 8.329901 4.681813 6.995854 13 O 1.481725 3.173736 3.409061 2.610323 2.616135 14 O 3.777530 1.469836 5.971090 2.622206 4.421201 15 O 3.048158 5.922044 1.489771 4.470484 2.557638 16 O 7.951430 8.395575 9.754029 8.225026 9.339282 17 N 4.146093 4.412604 6.474123 4.498478 5.753831 18 N 6.953929 6.013398 9.394307 6.276629 8.314380 19 N 5.095450 4.533634 7.632836 4.779865 6.642132 20 N 5.925726 6.301767 7.976422 6.227338 7.427234 21 N 8.207174 7.847312 10.374851 7.885762 9.569704 22 C 5.150660 2.639570 7.855095 3.827937 6.337463 23 C 7.005805 5.541214 9.552240 6.028282 8.293226 24 C 6.086523 3.922028 8.700429 4.753588 7.223399 25 C 7.466206 5.180033 10.155913 6.196096 8.689132 26 C 7.626096 5.729348 10.331669 6.588651 8.993036 27 C 4.959221 5.033527 7.282138 5.088634 6.532523 28 C 6.224666 5.646028 8.643001 5.823680 7.684440 29 C 6.994821 7.229170 9.006887 7.141851 8.441060 30 C 7.091857 6.880011 9.299967 6.911242 8.526593 31 C 8.097615 7.376368 10.388720 7.527132 9.421780 32 H 2.148327 4.733755 2.745750 3.329814 2.623241 33 H 2.836843 2.173133 5.350141 2.817528 4.206006 34 H 4.479642 6.900943 2.148320 5.321384 3.089250 35 H 3.701211 6.133784 2.160261 5.113036 3.071362 36 H 8.647741 6.255485 11.170731 7.196702 9.638399 37 H 3.371294 3.426099 5.901552 3.590276 5.010569 38 H 4.283193 5.076707 6.270612 4.965089 5.794898 39 H 4.449713 3.601973 7.095810 3.908573 5.960522 40 H 5.680101 2.893629 8.296984 4.270201 6.721070 41 H 5.254691 2.897350 8.053466 4.177387 6.618027 42 H 7.758837 6.322425 10.191315 6.713739 8.933517 43 H 6.352276 4.211757 8.795677 4.891858 7.283799 44 H 7.687233 5.174661 10.428440 6.419699 8.929396 45 H 8.702624 6.809125 11.397854 7.677365 10.074151 46 H 7.277657 5.442461 10.038319 6.385125 8.746098 47 H 8.923931 8.062842 11.191321 8.236941 10.181772 6 7 8 9 10 6 O 0.000000 7 O 4.214708 0.000000 8 O 2.480229 3.830707 0.000000 9 O 7.249452 4.402209 6.149643 0.000000 10 O 7.268363 4.355351 6.987673 2.464387 0.000000 11 O 4.828355 8.494736 6.693943 12.052135 11.803771 12 O 2.722198 5.441092 4.500241 9.364410 9.111456 13 O 4.404173 2.641924 2.712545 3.584574 4.842419 14 O 2.649578 4.998755 2.635560 6.228612 6.706650 15 O 6.708028 2.759499 5.948902 2.629454 2.651379 16 O 7.798772 6.822381 7.461848 10.686165 10.962901 17 N 4.517255 3.798732 3.132600 7.048568 7.895278 18 N 4.720406 6.212306 5.747848 10.476446 10.324113 19 N 3.798582 4.503616 3.785411 8.512765 8.806472 20 N 5.940873 5.040772 5.239392 8.777825 9.296585 21 N 6.734243 7.169532 7.337588 11.495096 11.365980 22 C 1.438942 5.496719 3.076141 8.556743 8.695064 23 C 4.070218 6.516971 5.547416 10.597500 10.386491 24 C 2.395558 6.101710 4.392968 9.592325 9.434812 25 C 3.789048 7.473038 5.386723 10.985898 10.953094 26 C 4.368000 7.386889 5.586559 11.212311 11.249573 27 C 4.693993 4.280265 3.986074 8.060711 8.595561 28 C 4.637725 5.432267 5.085267 9.649294 9.716700 29 C 6.598115 5.956605 6.327645 9.941268 10.221056 30 C 5.959764 6.105206 6.205573 10.331396 10.399830 31 C 6.087964 7.183784 7.073093 11.535713 11.291216 32 H 5.202706 0.995602 4.697118 4.006566 3.892770 33 H 3.360167 3.833641 0.980606 5.506548 6.646559 34 H 7.614585 4.466995 7.497478 3.252992 0.972981 35 H 7.412291 4.452097 6.023333 0.973349 3.316916 36 H 4.851664 8.716215 6.845370 12.048633 11.745044 37 H 3.695439 3.317011 2.153056 6.449980 7.288566 38 H 5.360802 3.868807 3.783417 6.759546 7.758755 39 H 2.789830 4.036332 3.078690 7.983960 8.200133 40 H 2.084156 6.250391 3.536761 8.879490 9.058577 41 H 2.075299 5.581230 2.719175 8.661085 9.057021 42 H 4.774601 7.202908 6.504836 11.319022 10.904647 43 H 2.697968 6.398917 5.018811 9.743244 9.354788 44 H 4.009153 7.887607 5.289624 11.117157 11.277320 45 H 5.445259 8.411968 6.632982 12.290841 12.311160 46 H 4.289990 7.097430 5.012496 10.816917 11.079671 47 H 6.666439 8.022976 7.899305 12.384379 12.003666 11 12 13 14 15 11 O 0.000000 12 O 3.198824 0.000000 13 O 9.080804 6.440807 0.000000 14 O 6.831583 5.340093 3.894323 0.000000 15 O 11.193246 8.180603 3.595338 6.703875 0.000000 16 O 8.850844 6.469134 8.038346 9.825640 8.676920 17 N 7.639018 4.933005 3.777332 5.708022 5.883295 18 N 4.344288 2.329727 7.456004 7.281658 8.888587 19 N 5.668193 2.960284 5.282935 5.916831 7.105698 20 N 7.922085 5.262031 5.858463 7.699925 7.074358 21 N 6.368338 4.538011 8.630055 9.214270 9.575824 22 C 3.717788 2.417290 5.496453 3.332204 8.056462 23 C 2.938197 1.430983 7.560284 6.633193 9.264332 24 C 2.469180 1.433861 6.642811 4.688110 8.776501 25 C 1.419837 2.402199 7.857167 5.818403 10.183468 26 C 2.368847 2.339953 7.952540 6.631907 10.140732 27 C 7.050490 4.319669 4.907260 6.423207 6.579024 28 C 5.383649 2.917447 6.566745 7.012888 8.028322 29 C 7.793735 5.325336 7.108985 8.653733 8.053253 30 C 6.490054 4.205408 7.389985 8.281441 8.494499 31 C 5.160317 3.612585 8.623344 8.665505 9.748468 32 H 9.445622 6.355956 3.034640 5.825525 1.920819 33 H 7.667441 5.445045 2.060732 2.895908 5.562161 34 H 11.985872 9.220898 5.418153 7.346954 2.701345 35 H 12.203430 9.467315 3.347901 6.441857 2.718137 36 H 0.970146 3.677310 9.209958 6.605724 11.346861 37 H 7.283804 4.594754 3.014779 4.706063 5.519394 38 H 8.640039 5.872680 3.764042 6.321920 5.539486 39 H 5.224420 2.359842 4.759451 4.987223 6.740067 40 H 3.867549 3.364434 5.957133 3.069840 8.666950 41 H 4.100274 2.744280 5.342697 3.689356 8.145708 42 H 2.765033 2.086199 8.440404 7.350050 9.912738 43 H 2.525956 2.062139 7.076014 4.797679 8.978823 44 H 2.085670 3.272434 7.907962 5.614800 10.540486 45 H 2.491636 3.304219 9.012055 7.668140 11.166798 46 H 3.310527 2.727978 7.418084 6.385253 9.810571 47 H 4.987762 4.019887 9.528617 9.285676 10.594988 16 17 18 19 20 16 O 0.000000 17 N 4.607426 0.000000 18 N 4.600961 4.804155 0.000000 19 N 4.092441 2.335094 2.480955 0.000000 20 N 2.298870 2.309042 4.085127 2.395746 0.000000 21 N 3.069597 5.460562 2.253788 3.580864 3.767589 22 C 7.921861 4.935524 4.402941 3.859694 6.175842 23 C 6.004547 5.412403 1.442898 3.147189 5.215773 24 C 7.703326 5.604704 3.553023 3.926740 6.319074 25 C 7.977122 6.335387 3.699835 4.510053 6.807025 26 C 6.675643 5.730437 2.534085 3.677321 5.757193 27 C 3.479564 1.372001 3.664798 1.400839 1.295840 28 C 3.594059 3.566429 1.374736 1.377935 2.724914 29 C 1.219215 3.633461 3.607945 2.874082 1.415524 30 C 2.385932 4.097526 2.215752 2.430484 2.419615 31 C 4.275233 5.746412 1.397904 3.548643 4.493994 32 H 7.079258 4.369784 6.969627 5.266862 5.439534 33 H 7.820772 3.276515 6.582534 4.450644 5.540071 34 H 10.834013 8.138799 10.314477 8.928507 9.327542 35 H 10.311875 6.651189 10.427541 8.325031 8.389333 36 H 9.672917 8.146444 5.154912 6.300965 8.624646 37 H 5.488426 1.011158 4.951700 2.526017 3.209295 38 H 4.640287 1.010306 5.629465 3.219186 2.457393 39 H 5.044475 2.574349 2.755864 1.013742 3.269889 40 H 8.984199 5.822097 5.402270 4.918414 7.201737 41 H 7.364250 4.272159 4.229021 3.339481 5.549669 42 H 6.600182 6.426829 2.050672 4.139477 6.078826 43 H 8.526689 6.466349 4.272201 4.831518 7.199530 44 H 8.538558 6.517960 4.545721 4.966975 7.218652 45 H 6.995908 6.598427 3.012582 4.512595 6.373614 46 H 6.203377 4.966909 2.694688 3.127650 5.101429 47 H 5.198920 6.787817 2.159732 4.538519 5.573586 21 22 23 24 25 21 N 0.000000 22 C 6.555694 0.000000 23 C 3.626800 3.486936 0.000000 24 C 5.805111 1.522482 2.337663 0.000000 25 C 5.840146 2.553973 2.368892 1.557207 0.000000 26 C 4.482033 3.327492 1.534851 2.399358 1.528278 27 C 4.094693 4.951787 4.520127 5.246124 5.851288 28 C 2.258735 4.532226 2.542142 4.122582 4.464990 29 C 2.596854 6.704743 4.954819 6.527719 6.855916 30 C 1.386786 5.904966 3.624131 5.456756 5.684502 31 C 1.302436 5.780334 2.529467 4.820971 4.779094 32 H 7.710203 6.492309 7.379725 7.073451 8.441738 33 H 8.024677 4.031159 6.479554 5.369394 6.353984 34 H 11.233693 9.052682 10.447251 9.660257 11.190234 35 H 11.340360 8.656392 10.634324 9.736031 11.065653 36 H 7.243677 3.776985 3.717312 2.681140 1.961565 37 H 5.971979 4.239172 5.309347 5.090600 5.962939 38 H 6.010228 5.887125 6.343711 6.584300 7.343922 39 H 4.302598 2.980395 2.986368 3.188896 4.035040 40 H 7.584134 1.096268 4.358581 2.162884 2.880466 41 H 6.238024 1.096717 3.529651 2.167215 2.736298 42 H 3.897903 4.222695 1.097070 2.840204 2.754343 43 H 6.499372 2.154460 3.005181 1.097592 2.194581 44 H 6.622499 2.596988 3.337060 2.215076 1.100111 45 H 4.596038 4.356425 2.208467 3.356901 2.183253 46 H 4.454940 3.267101 2.166241 2.825118 2.177994 47 H 2.131001 6.268796 2.808250 5.110632 4.909849 26 27 28 29 30 26 C 0.000000 27 C 4.995237 0.000000 28 C 3.332096 2.334155 0.000000 29 C 5.619373 2.381294 2.459419 0.000000 30 C 4.400321 2.726456 1.375106 1.470542 0.000000 31 C 3.494521 4.458969 2.193343 3.583933 2.137254 32 H 8.302716 4.865704 6.134341 6.345502 6.649398 33 H 6.524372 4.373649 5.801199 6.752498 6.816987 34 H 11.419331 8.716225 9.733156 10.155058 10.332896 35 H 11.195554 7.736538 9.501084 9.611929 10.117970 36 H 3.225107 7.673920 6.143626 8.584457 7.311040 37 H 5.597941 2.074855 3.881392 4.442089 4.671567 38 H 6.711927 2.008235 4.329023 3.865473 4.627075 39 H 3.536309 2.110160 2.063087 3.831971 3.294919 40 H 3.980232 5.960483 5.597874 7.767056 6.968377 41 H 3.126432 4.331993 4.141624 6.153978 5.470240 42 H 2.174676 5.481526 3.360273 5.648740 4.231185 43 H 3.256535 6.134664 4.963056 7.371093 6.259732 44 H 2.199852 6.206685 5.122195 7.404152 6.349301 45 H 1.091881 5.767005 3.944037 6.050949 4.777328 46 H 1.094808 4.315712 3.034187 5.123574 4.100657 47 H 3.720533 5.522776 3.222316 4.614687 3.195875 31 32 33 34 35 31 C 0.000000 32 H 7.837105 0.000000 33 H 7.867748 4.566411 0.000000 34 H 11.190927 3.895687 7.227950 0.000000 35 H 11.467484 4.032563 5.290905 4.000650 0.000000 36 H 6.031589 9.676621 7.802896 11.960375 12.258832 37 H 6.059690 4.024675 2.335196 7.608133 6.131553 38 H 6.453413 4.226304 3.691103 7.985404 6.257807 39 H 4.023092 4.910290 3.854722 8.370288 7.882617 40 H 6.755336 7.237547 4.397649 9.489915 9.022897 41 H 5.601116 6.560138 3.658559 9.438096 8.637433 42 H 2.633023 8.034794 7.446874 10.903370 11.418660 43 H 5.437012 7.348676 5.964046 9.555010 9.992217 44 H 5.652407 8.873246 6.211215 11.599966 11.162689 45 H 3.582134 9.307991 7.556947 12.456757 12.260626 46 H 3.731572 8.002987 5.894095 11.298218 10.715079 47 H 1.082821 8.685368 8.738895 11.874511 12.368037 36 37 38 39 40 36 H 0.000000 37 H 7.688146 0.000000 38 H 9.146974 1.721376 0.000000 39 H 5.737660 2.349388 3.519202 0.000000 40 H 3.683171 5.059800 6.746747 4.051034 0.000000 41 H 4.335483 3.661305 5.244047 2.613724 1.785176 42 H 3.531706 6.322826 7.331618 3.976653 4.982525 43 H 2.412184 5.887218 7.413801 4.038476 2.450372 44 H 2.345234 6.093961 7.523369 4.481264 2.604766 45 H 3.435285 6.558520 7.554132 4.518892 4.902358 46 H 4.076882 4.892861 5.940293 3.106721 3.970723 47 H 5.859382 7.044833 7.517494 4.900336 7.166673 41 42 43 44 45 41 H 0.000000 42 H 4.446918 0.000000 43 H 3.068391 3.162883 0.000000 44 H 2.589754 3.825360 2.845349 0.000000 45 H 4.139733 2.457643 4.071462 2.721004 0.000000 46 H 2.713883 3.063838 3.853238 2.439841 1.782623 47 H 6.203047 2.483428 5.582845 5.845954 3.573147 46 47 46 H 0.000000 47 H 4.204143 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.884892 -0.062365 0.108657 2 15 0 -1.070357 -2.202749 0.772080 3 15 0 -5.434756 0.716721 -0.807554 4 8 0 -1.971974 -1.329600 -0.297242 5 8 0 -4.284999 -0.424370 -0.672982 6 8 0 0.284922 -2.211786 -0.074664 7 8 0 -2.234211 1.097930 -0.755478 8 8 0 -0.702142 -1.152775 1.939222 9 8 0 -6.432995 0.469744 0.408584 10 8 0 -6.294282 0.176283 -2.034333 11 8 0 4.824361 -3.625560 -0.915946 12 8 0 2.646373 -1.287438 -1.064356 13 8 0 -3.056348 0.142002 1.566171 14 8 0 -1.677540 -3.479056 1.175550 15 8 0 -4.813374 2.066786 -0.910626 16 8 0 3.252517 4.984707 0.399366 17 7 0 0.306419 1.812792 1.976652 18 7 0 3.958580 0.631581 -0.912356 19 7 0 2.055541 1.077213 0.615712 20 7 0 1.807822 3.386831 1.202143 21 7 0 4.737297 2.740144 -1.077047 22 6 0 1.498509 -2.740002 0.489914 23 6 0 3.993060 -0.808528 -0.995126 24 6 0 2.592632 -2.629726 -0.563026 25 6 0 4.000467 -2.948269 0.021290 26 6 0 4.593677 -1.551962 0.205845 27 6 0 1.406483 2.155059 1.231603 28 6 0 3.152537 1.432550 -0.138635 29 6 0 2.930225 3.809977 0.450567 30 6 0 3.629754 2.717983 -0.242760 31 6 0 4.903556 1.505652 -1.457478 32 1 0 -2.913618 1.791052 -0.977312 33 1 0 -1.498106 -0.881831 2.443819 34 1 0 -6.176769 0.733010 -2.823597 35 1 0 -6.251444 1.057107 1.163204 36 1 0 4.440127 -4.497401 -1.098809 37 1 0 -0.157100 0.927017 1.825019 38 1 0 -0.280087 2.595868 2.228688 39 1 0 1.547448 0.237274 0.362693 40 1 0 1.350555 -3.787759 0.776478 41 1 0 1.761620 -2.159712 1.382565 42 1 0 4.539134 -1.062072 -1.912231 43 1 0 2.366339 -3.302708 -1.400041 44 1 0 3.933279 -3.507781 0.966106 45 1 0 5.685372 -1.571562 0.201195 46 1 0 4.245448 -1.094058 1.137331 47 1 0 5.670416 1.138184 -2.127846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1788518 0.0722473 0.0574244 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4126.0789882764 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66160495 A.U. after 13 cycles Convg = 0.3496D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006118578 RMS 0.001337350 Step number 32 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.50D-01 RLast= 5.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00175 0.00376 0.00589 0.00730 0.01150 Eigenvalues --- 0.01368 0.01595 0.01874 0.02044 0.02305 Eigenvalues --- 0.02332 0.02451 0.02613 0.02784 0.03021 Eigenvalues --- 0.03064 0.03155 0.03416 0.03573 0.03721 Eigenvalues --- 0.04149 0.04480 0.04752 0.04832 0.04947 Eigenvalues --- 0.05270 0.05342 0.05473 0.05475 0.05548 Eigenvalues --- 0.05693 0.05829 0.05928 0.06068 0.06427 Eigenvalues --- 0.06848 0.06871 0.07381 0.07596 0.08417 Eigenvalues --- 0.09284 0.11292 0.11645 0.11976 0.12154 Eigenvalues --- 0.13676 0.13788 0.14114 0.14516 0.14589 Eigenvalues --- 0.14792 0.15384 0.15634 0.15886 0.15985 Eigenvalues --- 0.16023 0.16033 0.16191 0.16214 0.16516 Eigenvalues --- 0.16966 0.17521 0.18011 0.18551 0.19677 Eigenvalues --- 0.20365 0.20704 0.21260 0.21661 0.22226 Eigenvalues --- 0.22968 0.23435 0.23683 0.23851 0.24185 Eigenvalues --- 0.24938 0.24990 0.25006 0.25045 0.25533 Eigenvalues --- 0.25951 0.27517 0.27553 0.28379 0.33511 Eigenvalues --- 0.33921 0.34065 0.34260 0.34278 0.34306 Eigenvalues --- 0.34384 0.34486 0.37223 0.38375 0.39571 Eigenvalues --- 0.40333 0.40728 0.41770 0.44064 0.44965 Eigenvalues --- 0.47828 0.48768 0.51078 0.51555 0.54064 Eigenvalues --- 0.55556 0.56310 0.56896 0.58439 0.59551 Eigenvalues --- 0.60945 0.61155 0.61762 0.64737 0.67148 Eigenvalues --- 0.72713 0.74056 0.76836 0.76931 0.79854 Eigenvalues --- 0.80401 0.88968 0.91970 0.93796 0.95563 Eigenvalues --- 0.97692 0.98186 0.98595 0.99703 1.00114 Eigenvalues --- 1.01325 1.03167 1.06442 3.73478 32.29525 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79479 0.21206 -0.01074 0.00389 Cosine: 0.999 > 0.710 Length: 0.998 GDIIS step was calculated using 4 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.03266983 RMS(Int)= 0.00038341 Iteration 2 RMS(Cart)= 0.00065743 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04947 -0.00295 0.00018 -0.00155 -0.00137 3.04810 R2 3.10646 -0.00273 -0.00035 -0.00392 -0.00427 3.10219 R3 2.99770 -0.00086 0.00037 -0.00045 -0.00009 2.99762 R4 2.80006 0.00087 -0.00073 0.00219 0.00146 2.80152 R5 3.11590 0.00256 -0.00237 0.00701 0.00464 3.12054 R6 3.01992 -0.00018 -0.00062 0.00090 0.00027 3.02019 R7 3.04724 0.00065 0.00001 0.00224 0.00225 3.04949 R8 2.77759 -0.00031 0.00005 -0.00034 -0.00029 2.77730 R9 3.07169 0.00612 -0.00037 0.00720 0.00683 3.07851 R10 3.00963 -0.00027 -0.00030 0.00266 0.00236 3.01199 R11 3.00926 -0.00088 0.00014 -0.00030 -0.00016 3.00911 R12 2.81526 -0.00207 -0.00007 -0.00311 -0.00318 2.81208 R13 2.71921 0.00354 -0.00034 0.00579 0.00545 2.72466 R14 1.88142 -0.00477 -0.00008 -0.00562 -0.00571 1.87571 R15 1.85308 0.00103 -0.00095 0.00364 0.00269 1.85577 R16 1.83936 -0.00058 -0.00003 -0.00022 -0.00025 1.83912 R17 1.83867 -0.00078 -0.00019 0.00017 -0.00002 1.83865 R18 2.68310 0.00048 -0.00005 0.00064 0.00059 2.68369 R19 1.83331 0.00006 0.00000 0.00005 0.00005 1.83336 R20 2.70417 0.00235 -0.00069 0.00291 0.00223 2.70640 R21 2.70960 0.00144 -0.00006 0.00017 0.00010 2.70971 R22 2.30398 0.00017 0.00014 -0.00041 -0.00027 2.30371 R23 2.59271 -0.00141 -0.00016 0.00105 0.00090 2.59360 R24 1.91081 -0.00102 0.00011 -0.00062 -0.00051 1.91030 R25 1.90920 -0.00035 0.00005 -0.00042 -0.00037 1.90884 R26 2.72668 0.00070 0.00046 -0.00033 0.00013 2.72681 R27 2.59787 0.00038 0.00021 -0.00069 -0.00048 2.59739 R28 2.64166 -0.00014 -0.00018 0.00016 -0.00002 2.64164 R29 2.64720 -0.00021 0.00030 -0.00109 -0.00078 2.64642 R30 2.60392 -0.00040 0.00048 -0.00110 -0.00062 2.60330 R31 1.91570 -0.00029 0.00014 -0.00068 -0.00053 1.91516 R32 2.44878 -0.00020 0.00020 -0.00052 -0.00032 2.44846 R33 2.67495 -0.00129 -0.00042 0.00134 0.00092 2.67587 R34 2.62065 -0.00126 -0.00020 0.00010 -0.00010 2.62055 R35 2.46125 -0.00047 0.00005 0.00019 0.00023 2.46148 R36 2.87707 0.00073 0.00008 0.00075 0.00083 2.87790 R37 2.07165 -0.00019 -0.00007 -0.00036 -0.00042 2.07122 R38 2.07250 -0.00018 0.00004 -0.00058 -0.00054 2.07195 R39 2.90045 -0.00026 -0.00001 -0.00071 -0.00071 2.89974 R40 2.07316 -0.00010 -0.00002 -0.00032 -0.00034 2.07282 R41 2.94270 -0.00075 0.00009 -0.00219 -0.00210 2.94059 R42 2.07415 0.00006 -0.00002 0.00031 0.00030 2.07444 R43 2.88803 -0.00059 0.00002 0.00054 0.00056 2.88859 R44 2.07891 -0.00008 0.00002 -0.00017 -0.00015 2.07876 R45 2.06336 -0.00004 0.00000 0.00000 0.00001 2.06336 R46 2.06889 0.00001 -0.00001 -0.00009 -0.00010 2.06879 R47 2.59857 0.00115 0.00016 0.00006 0.00022 2.59879 R48 2.77892 -0.00066 -0.00001 -0.00018 -0.00019 2.77873 R49 2.04623 -0.00021 0.00002 -0.00030 -0.00029 2.04595 A1 1.76125 -0.00215 -0.00217 0.00385 0.00168 1.76293 A2 1.77759 0.00249 0.00031 -0.00055 -0.00024 1.77735 A3 2.00556 -0.00031 0.00135 0.00059 0.00195 2.00751 A4 1.82494 0.00125 -0.00108 0.00547 0.00440 1.82933 A5 1.98181 -0.00007 0.00037 -0.00514 -0.00477 1.97704 A6 2.07421 -0.00111 0.00063 -0.00258 -0.00194 2.07227 A7 1.69422 0.00251 0.00077 -0.00237 -0.00160 1.69262 A8 1.82291 0.00142 0.00057 0.00365 0.00421 1.82712 A9 1.99539 -0.00154 -0.00012 -0.00091 -0.00103 1.99436 A10 1.76556 0.00126 -0.00106 0.00208 0.00102 1.76658 A11 2.08388 -0.00208 -0.00002 -0.00138 -0.00140 2.08248 A12 2.04997 -0.00058 -0.00002 -0.00059 -0.00061 2.04936 A13 1.84551 -0.00008 -0.00074 -0.00290 -0.00365 1.84186 A14 1.77964 0.00040 0.00068 -0.00320 -0.00253 1.77711 A15 1.92503 -0.00015 0.00010 0.00226 0.00236 1.92739 A16 1.76942 -0.00075 0.00026 -0.00353 -0.00328 1.76614 A17 2.04294 0.00172 0.00185 0.00046 0.00231 2.04525 A18 2.07075 -0.00122 -0.00219 0.00546 0.00327 2.07402 A19 2.16768 0.00598 0.00463 0.00360 0.00823 2.17591 A20 2.07971 0.00207 0.00793 -0.00292 0.00501 2.08471 A21 2.10533 -0.00250 0.00053 0.00193 0.00246 2.10778 A22 1.92909 -0.00294 -0.00150 0.00237 0.00087 1.92997 A23 1.94659 -0.00142 0.00261 -0.01295 -0.01034 1.93625 A24 1.96224 -0.00096 0.00034 -0.00564 -0.00530 1.95694 A25 1.94501 0.00055 -0.00084 0.00509 0.00425 1.94926 A26 1.90000 0.00002 0.00005 0.00005 0.00010 1.90009 A27 1.90885 -0.00004 0.00087 0.00076 0.00163 1.91049 A28 2.09977 -0.00059 0.00204 -0.00606 -0.00404 2.09573 A29 1.99059 0.00018 -0.00052 0.00030 -0.00023 1.99036 A30 2.03787 0.00035 -0.00092 -0.00036 -0.00129 2.03658 A31 2.24953 0.00439 0.00021 -0.00165 -0.00144 2.24808 A32 2.19634 -0.00381 -0.00070 0.00334 0.00265 2.19899 A33 1.82505 -0.00058 -0.00004 -0.00030 -0.00034 1.82470 A34 1.99450 -0.00014 0.00016 0.00015 0.00032 1.99482 A35 2.11183 0.00002 -0.00025 -0.00095 -0.00122 2.11061 A36 2.06695 0.00023 0.00097 -0.00463 -0.00368 2.06327 A37 2.14338 -0.00015 0.00012 0.00008 0.00021 2.14358 A38 1.83643 -0.00027 -0.00013 0.00007 -0.00006 1.83637 A39 1.88405 0.00168 0.00089 -0.00918 -0.00829 1.87576 A40 1.91727 -0.00139 0.00042 -0.00026 0.00015 1.91742 A41 1.90441 0.00007 -0.00069 -0.00002 -0.00069 1.90371 A42 1.92516 -0.00243 0.00038 0.00069 0.00106 1.92622 A43 1.93069 0.00190 -0.00071 0.00660 0.00588 1.93658 A44 1.90215 0.00017 -0.00029 0.00208 0.00177 1.90392 A45 1.89053 0.00304 0.00057 0.00066 0.00123 1.89175 A46 1.81730 -0.00041 0.00017 -0.00167 -0.00150 1.81580 A47 1.92906 -0.00112 0.00018 -0.00228 -0.00210 1.92696 A48 2.03521 -0.00100 -0.00062 0.00302 0.00239 2.03760 A49 1.86556 -0.00117 -0.00038 0.00105 0.00068 1.86623 A50 1.92558 0.00070 0.00015 -0.00109 -0.00094 1.92463 A51 1.91404 0.00254 -0.00018 -0.00260 -0.00278 1.91127 A52 1.86378 -0.00109 -0.00011 -0.00186 -0.00196 1.86181 A53 1.89134 0.00013 -0.00012 0.00230 0.00218 1.89352 A54 1.95561 0.00006 -0.00082 0.00601 0.00519 1.96080 A55 1.91222 -0.00176 0.00102 -0.00474 -0.00373 1.90849 A56 1.92530 0.00019 0.00019 0.00089 0.00108 1.92638 A57 1.95465 -0.00021 0.00027 -0.00084 -0.00056 1.95409 A58 1.86534 -0.00149 0.00026 -0.00084 -0.00057 1.86477 A59 1.93880 0.00031 0.00007 -0.00015 -0.00008 1.93871 A60 1.78170 0.00163 -0.00022 0.00103 0.00081 1.78251 A61 1.95098 -0.00061 -0.00007 0.00031 0.00024 1.95122 A62 1.96565 0.00042 -0.00034 0.00052 0.00019 1.96583 A63 1.76823 -0.00025 0.00069 -0.00182 -0.00112 1.76711 A64 1.97862 -0.00008 -0.00017 0.00001 -0.00016 1.97846 A65 1.91631 0.00016 -0.00009 -0.00030 -0.00039 1.91593 A66 1.95107 -0.00077 -0.00012 -0.00010 -0.00022 1.95085 A67 1.94058 0.00099 -0.00003 0.00120 0.00117 1.94175 A68 1.90620 -0.00003 -0.00023 0.00087 0.00064 1.90684 A69 2.00237 -0.00028 0.00092 -0.00157 -0.00065 2.00172 A70 2.09186 -0.00041 -0.00078 0.00198 0.00120 2.09306 A71 2.18694 0.00069 -0.00010 -0.00011 -0.00021 2.18673 A72 2.24548 0.00135 0.00055 -0.00139 -0.00085 2.24462 A73 1.87396 -0.00040 -0.00016 0.00069 0.00052 1.87449 A74 2.16373 -0.00095 -0.00038 0.00070 0.00033 2.16406 A75 2.11756 0.00006 0.00011 -0.00055 -0.00045 2.11712 A76 2.17723 0.00006 -0.00010 0.00059 0.00049 2.17772 A77 1.98837 -0.00012 -0.00000 -0.00002 -0.00003 1.98834 A78 1.91522 0.00036 0.00016 -0.00049 -0.00034 1.91488 A79 2.28060 -0.00105 -0.00041 0.00115 0.00073 2.28133 A80 2.08675 0.00069 0.00026 -0.00074 -0.00048 2.08628 A81 1.97410 0.00089 0.00018 0.00006 0.00023 1.97433 A82 2.10362 -0.00043 -0.00009 0.00015 0.00005 2.10367 A83 2.20545 -0.00047 -0.00008 -0.00022 -0.00030 2.20515 D1 -2.31658 0.00082 -0.01947 0.01527 -0.00420 -2.32079 D2 2.08895 -0.00056 -0.01780 0.00855 -0.00926 2.07969 D3 -0.17754 -0.00087 -0.01977 0.01190 -0.00787 -0.18540 D4 -2.93013 0.00034 0.04212 -0.00647 0.03564 -2.89449 D5 -1.08996 0.00265 0.04147 -0.00433 0.03714 -1.05283 D6 1.19757 0.00215 0.04170 -0.00702 0.03467 1.23224 D7 2.64245 0.00046 0.01427 -0.01185 0.00242 2.64487 D8 0.81449 0.00160 0.01680 -0.01736 -0.00056 0.81393 D9 -1.41783 0.00141 0.01678 -0.01330 0.00349 -1.41435 D10 -2.30232 -0.00303 0.02444 -0.01977 0.00467 -2.29765 D11 -0.49601 -0.00070 0.02367 -0.01760 0.00607 -0.48994 D12 1.76792 -0.00142 0.02402 -0.01610 0.00791 1.77584 D13 3.01659 0.00179 -0.00123 -0.00354 -0.00477 3.01181 D14 1.16129 -0.00052 -0.00180 -0.00713 -0.00894 1.15235 D15 -1.11779 0.00066 -0.00080 -0.00719 -0.00799 -1.12579 D16 1.17415 -0.00212 0.00596 -0.03191 -0.02595 1.14821 D17 2.92634 0.00128 0.00660 -0.03290 -0.02630 2.90004 D18 -1.05679 -0.00083 0.00565 -0.03338 -0.02773 -1.08452 D19 -1.65744 0.00007 -0.03485 0.05016 0.01532 -1.64213 D20 2.78228 0.00076 -0.03514 0.05597 0.02082 2.80310 D21 0.56692 0.00206 -0.03300 0.05020 0.01720 0.58412 D22 1.71063 -0.00065 -0.00316 -0.03376 -0.03693 1.67371 D23 -2.72166 -0.00051 -0.00255 -0.03930 -0.04184 -2.76350 D24 -0.44083 -0.00155 -0.00394 -0.03472 -0.03866 -0.47949 D25 -1.91541 0.00046 -0.02302 0.01722 -0.00579 -1.92121 D26 2.46542 0.00065 -0.02251 0.02225 -0.00026 2.46517 D27 0.20199 -0.00014 -0.02364 0.02082 -0.00282 0.19917 D28 3.12429 -0.00461 -0.00978 -0.00170 -0.01148 3.11281 D29 1.02442 -0.00187 -0.01103 0.00320 -0.00784 1.01658 D30 -1.05982 -0.00128 -0.01051 0.00083 -0.00967 -1.06948 D31 -1.14048 0.00049 -0.00041 -0.00471 -0.00512 -1.14560 D32 -3.07789 -0.00051 -0.00043 -0.00507 -0.00550 -3.08339 D33 1.05477 -0.00024 -0.00023 -0.00507 -0.00530 1.04947 D34 -2.69858 -0.00079 0.00311 -0.00360 -0.00049 -2.69907 D35 -0.52148 -0.00058 0.00277 -0.00064 0.00213 -0.51936 D36 1.54622 -0.00054 0.00313 -0.00398 -0.00085 1.54538 D37 2.24628 0.00159 -0.00352 0.00183 -0.00167 2.24461 D38 0.12372 0.00072 -0.00236 -0.00281 -0.00516 0.11856 D39 -1.95022 0.00101 -0.00246 -0.00406 -0.00651 -1.95674 D40 -0.34238 0.00012 0.00190 -0.00505 -0.00314 -0.34551 D41 2.86375 0.00009 0.00112 -0.00988 -0.00876 2.85499 D42 -2.89594 0.00007 0.00124 0.00535 0.00658 -2.88936 D43 0.31019 0.00003 0.00046 0.00051 0.00096 0.31114 D44 0.77695 0.00120 0.00439 -0.01128 -0.00689 0.77006 D45 -1.26438 0.00013 0.00415 -0.01151 -0.00736 -1.27174 D46 2.85587 0.00086 0.00470 -0.01304 -0.00835 2.84752 D47 -2.55880 0.00108 0.00037 -0.00041 -0.00003 -2.55883 D48 1.68306 0.00001 0.00014 -0.00064 -0.00050 1.68256 D49 -0.47988 0.00074 0.00068 -0.00217 -0.00149 -0.48137 D50 -0.16968 0.00004 -0.00349 0.00981 0.00631 -0.16338 D51 2.97769 -0.00036 -0.00326 0.00932 0.00606 2.98375 D52 3.13422 0.00057 -0.00006 0.00034 0.00028 3.13450 D53 -0.00160 0.00016 0.00017 -0.00014 0.00003 -0.00156 D54 -2.98096 -0.00084 0.00343 -0.01112 -0.00770 -2.98866 D55 0.16677 -0.00045 0.00292 -0.00861 -0.00569 0.16108 D56 0.00484 -0.00036 0.00026 -0.00264 -0.00238 0.00246 D57 -3.13062 0.00003 -0.00025 -0.00012 -0.00037 -3.13099 D58 3.13305 0.00033 0.00271 -0.00885 -0.00613 3.12692 D59 -0.07714 0.00032 0.00352 -0.00363 -0.00010 -0.07724 D60 0.48591 0.00004 0.00057 0.00376 0.00434 0.49025 D61 -2.72427 0.00002 0.00138 0.00898 0.01037 -2.71390 D62 -3.08199 -0.00049 -0.00290 0.00529 0.00239 -3.07960 D63 0.05295 -0.00002 -0.00317 0.00584 0.00267 0.05562 D64 -0.42127 -0.00027 -0.00117 -0.00590 -0.00707 -0.42834 D65 2.71368 0.00020 -0.00145 -0.00535 -0.00679 2.70689 D66 -3.13656 -0.00039 0.00067 0.00059 0.00126 -3.13530 D67 0.07687 -0.00039 -0.00024 -0.00475 -0.00499 0.07188 D68 3.08973 0.00045 -0.00253 0.01258 0.01005 3.09978 D69 -0.04409 0.00011 -0.00324 0.01014 0.00690 -0.03719 D70 0.00467 -0.00028 0.00066 -0.00418 -0.00351 0.00116 D71 -3.09812 -0.00039 0.00054 -0.00153 -0.00098 -3.09910 D72 -0.00587 0.00039 -0.00056 0.00419 0.00363 -0.00224 D73 3.12915 -0.00003 -0.00002 0.00151 0.00148 3.13064 D74 0.90560 0.00220 -0.00434 0.01492 0.01058 0.91618 D75 2.97209 0.00255 -0.00511 0.01467 0.00956 2.98165 D76 -1.16824 0.00158 -0.00471 0.01654 0.01183 -1.15641 D77 3.00051 0.00012 -0.00306 0.00937 0.00631 3.00682 D78 -1.21619 0.00046 -0.00382 0.00911 0.00528 -1.21090 D79 0.92667 -0.00050 -0.00342 0.01099 0.00756 0.93423 D80 -1.17689 -0.00002 -0.00364 0.01673 0.01311 -1.16377 D81 0.88960 0.00032 -0.00440 0.01648 0.01209 0.90169 D82 3.03246 -0.00064 -0.00400 0.01835 0.01436 3.04682 D83 0.70414 -0.00005 -0.00194 0.00292 0.00098 0.70512 D84 2.79712 -0.00116 -0.00174 0.00170 -0.00005 2.79707 D85 -1.34887 -0.00113 -0.00222 0.00260 0.00038 -1.34849 D86 2.78537 0.00290 -0.00147 0.00427 0.00280 2.78817 D87 -1.40483 0.00179 -0.00127 0.00305 0.00178 -1.40306 D88 0.73237 0.00183 -0.00175 0.00395 0.00220 0.73457 D89 -1.36595 0.00115 -0.00232 0.00706 0.00474 -1.36121 D90 0.72703 0.00004 -0.00212 0.00584 0.00371 0.73074 D91 2.86423 0.00007 -0.00260 0.00674 0.00414 2.86837 D92 -1.66766 0.00049 0.00072 0.00587 0.00659 -1.66107 D93 0.32192 -0.00043 0.00102 0.00511 0.00613 0.32805 D94 2.42696 0.00072 0.00047 0.00648 0.00695 2.43390 D95 2.51947 -0.00196 0.00149 0.00674 0.00823 2.52770 D96 -1.77413 -0.00289 0.00179 0.00598 0.00778 -1.76636 D97 0.33090 -0.00173 0.00123 0.00736 0.00859 0.33949 D98 0.38404 0.00012 0.00062 0.00802 0.00863 0.39268 D99 2.37363 -0.00080 0.00092 0.00726 0.00818 2.38180 D100 -1.80452 0.00035 0.00037 0.00863 0.00899 -1.79553 D101 1.44758 -0.00039 0.00080 -0.00657 -0.00576 1.44181 D102 -0.66487 0.00021 0.00066 -0.00547 -0.00481 -0.66968 D103 -2.80031 0.00008 0.00106 -0.00738 -0.00632 -2.80663 D104 -0.60704 -0.00031 0.00049 -0.00576 -0.00527 -0.61232 D105 -2.71949 0.00029 0.00034 -0.00466 -0.00432 -2.72381 D106 1.42825 0.00016 0.00074 -0.00657 -0.00583 1.42242 D107 -2.70184 -0.00077 0.00086 -0.00700 -0.00614 -2.70798 D108 1.46890 -0.00017 0.00071 -0.00590 -0.00519 1.46371 D109 -0.66654 -0.00030 0.00112 -0.00782 -0.00670 -0.67324 D110 -0.00181 0.00006 -0.00052 0.00265 0.00213 0.00032 D111 3.10595 0.00012 -0.00043 0.00039 -0.00004 3.10591 D112 -3.13796 -0.00033 -0.00030 0.00220 0.00190 -3.13606 D113 -0.03020 -0.00027 -0.00021 -0.00006 -0.00027 -0.03047 D114 -0.01250 -0.00000 0.00278 -0.01311 -0.01033 -0.02283 D115 -3.11210 -0.00012 0.00266 -0.01025 -0.00760 -3.11970 D116 3.12101 0.00035 0.00353 -0.01059 -0.00706 3.11396 D117 0.02141 0.00023 0.00340 -0.00773 -0.00433 0.01709 Item Value Threshold Converged? Maximum Force 0.006119 0.002500 NO RMS Force 0.001337 0.001667 YES Maximum Displacement 0.201629 0.010000 NO RMS Displacement 0.032562 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891184 0.000000 3 P 2.824556 5.500242 0.000000 4 O 1.612985 1.651319 4.054660 0.000000 5 O 1.641610 3.954422 1.629080 2.511546 0.000000 6 O 3.835095 1.598217 6.464673 2.433634 4.942495 7 O 1.586270 3.819749 3.212657 2.483440 2.557865 8 O 3.067681 1.613722 5.814630 2.584984 4.507490 9 O 3.593157 6.034906 1.593879 4.870647 2.566092 10 O 4.038103 6.388809 1.592351 4.889595 2.500454 11 O 8.546007 6.295644 11.109962 7.189948 9.639812 12 O 5.774499 4.242480 8.296946 4.672101 6.977946 13 O 1.482499 3.189245 3.428455 2.611961 2.610762 14 O 3.787636 1.469685 5.999478 2.623322 4.431480 15 O 3.065545 5.940170 1.488090 4.465664 2.561412 16 O 7.947368 8.398819 9.727709 8.221695 9.328705 17 N 4.156044 4.412721 6.492580 4.498748 5.762338 18 N 6.949796 6.019101 9.362416 6.273694 8.301332 19 N 5.102742 4.541357 7.628740 4.783844 6.644258 20 N 5.924519 6.303563 7.965132 6.223685 7.421545 21 N 8.197295 7.851086 10.330568 7.878630 9.549277 22 C 5.155522 2.644003 7.859071 3.831734 6.341408 23 C 6.999187 5.543940 9.520058 6.022171 8.277714 24 C 6.080650 3.919751 8.680072 4.746671 7.211656 25 C 7.469708 5.187586 10.145425 6.195824 8.684983 26 C 7.631878 5.738973 10.321375 6.590601 8.990802 27 C 4.965137 5.037352 7.282856 5.089641 6.534758 28 C 6.223899 5.652361 8.620448 5.822728 7.676310 29 C 6.990955 7.232527 8.982534 7.138018 8.430562 30 C 7.087246 6.884976 9.269305 6.907641 8.513760 31 C 8.089026 7.380795 10.345452 7.521199 9.402564 32 H 2.146705 4.733921 2.732652 3.327133 2.627230 33 H 2.834260 2.168216 5.372693 2.805590 4.202115 34 H 4.495342 6.898375 2.151089 5.314945 3.094123 35 H 3.667241 6.143839 2.157779 5.096032 3.051374 36 H 8.640490 6.256935 11.142385 7.187752 9.621269 37 H 3.384656 3.424725 5.926260 3.590188 5.022278 38 H 4.284617 5.070871 6.285233 4.957988 5.796439 39 H 4.457051 3.610926 7.091790 3.912995 5.962543 40 H 5.686577 2.895613 8.308935 4.275437 6.729134 41 H 5.260452 2.905910 8.062781 4.181020 6.623462 42 H 7.742880 6.318957 10.142251 6.699604 8.906359 43 H 6.330677 4.194577 8.754687 4.870053 7.254739 44 H 7.705174 5.192317 10.440529 6.430850 8.941003 45 H 8.708263 6.819158 11.385329 7.678765 10.070759 46 H 7.292647 5.456797 10.044455 6.393764 8.754543 47 H 8.913455 8.066918 11.141858 8.229960 10.159499 6 7 8 9 10 6 O 0.000000 7 O 4.206591 0.000000 8 O 2.482306 3.841753 0.000000 9 O 7.263362 4.370411 6.181297 0.000000 10 O 7.257265 4.370904 7.004222 2.461977 0.000000 11 O 4.823911 8.468552 6.707277 12.050409 11.760408 12 O 2.717047 5.417081 4.507483 9.344376 9.080662 13 O 4.415316 2.641028 2.738708 3.580738 4.847345 14 O 2.648492 5.002107 2.635983 6.286676 6.704375 15 O 6.694556 2.742535 5.998425 2.630972 2.652441 16 O 7.795611 6.806300 7.477474 10.630591 10.963059 17 N 4.507927 3.798540 3.141437 7.043143 7.920206 18 N 4.720844 6.191837 5.767318 10.446698 10.302399 19 N 3.797390 4.496306 3.805717 8.500052 8.811721 20 N 5.934819 5.026771 5.253380 8.739750 9.304250 21 N 6.732530 7.142882 7.356973 11.442561 11.340001 22 C 1.441828 5.488451 3.076959 8.580111 8.688429 23 C 4.068449 6.494186 5.562819 10.576778 10.357229 24 C 2.390973 6.083212 4.398023 9.592816 9.407238 25 C 3.789543 7.459396 5.404492 10.999201 10.931306 26 C 4.369194 7.374591 5.608424 11.217393 11.234405 27 C 4.688868 4.273679 4.001486 8.040930 8.609214 28 C 4.637133 5.415462 5.105430 9.620556 9.707064 29 C 6.594446 5.938829 6.344365 9.893534 10.218824 30 C 5.958173 6.084695 6.224988 10.287897 10.387583 31 C 6.087629 7.158560 7.092432 11.491886 11.261955 32 H 5.191776 0.992582 4.707476 3.962503 3.919081 33 H 3.356985 3.825859 0.982032 5.527571 6.649254 34 H 7.597993 4.500428 7.522717 3.252713 0.972970 35 H 7.400114 4.386659 6.033027 0.973219 3.319808 36 H 4.849394 8.692759 6.857372 12.053555 11.700704 37 H 3.682156 3.318361 2.162023 6.458249 7.313355 38 H 5.347311 3.862834 3.785374 6.740469 7.783108 39 H 2.789235 4.028430 3.101041 7.977728 8.201555 40 H 2.086601 6.244852 3.529218 8.916805 9.054657 41 H 2.077085 5.569560 2.723102 8.685544 9.056078 42 H 4.768339 7.171679 6.515734 11.284727 10.858472 43 H 2.682796 6.368972 5.011193 9.727661 9.305032 44 H 4.016730 7.887221 5.316057 11.155789 11.272732 45 H 5.446258 8.398546 6.656360 12.294788 12.293293 46 H 4.293172 7.093887 5.038703 10.834312 11.080450 47 H 6.666706 7.995996 7.918285 12.338354 11.966835 11 12 13 14 15 11 O 0.000000 12 O 3.192328 0.000000 13 O 9.096596 6.446161 0.000000 14 O 6.832766 5.335368 3.913954 0.000000 15 O 11.140292 8.127303 3.651739 6.733805 0.000000 16 O 8.850149 6.467009 8.045738 9.831205 8.649862 17 N 7.635769 4.921799 3.798816 5.712943 5.924914 18 N 4.339422 2.331768 7.470209 7.286857 8.837847 19 N 5.664532 2.954464 5.305191 5.925801 7.099660 20 N 7.921083 5.255183 5.869385 7.705194 7.071994 21 N 6.367109 4.538741 8.638408 9.218661 9.513210 22 C 3.722953 2.415334 5.513945 3.338519 8.050099 23 C 2.932770 1.432163 7.573254 6.634997 9.211621 24 C 2.468026 1.433916 6.653678 4.684134 8.738647 25 C 1.420149 2.399583 7.882887 5.826130 10.157272 26 C 2.368835 2.339190 7.980793 6.642076 10.116704 27 C 7.047769 4.311893 4.925765 6.430061 6.589076 28 C 5.380769 2.915575 6.582750 7.019927 7.994814 29 C 7.792862 5.321781 7.118627 8.659485 8.027304 30 C 6.488791 4.204267 7.401686 8.287691 8.452992 31 C 5.156668 3.615413 8.633671 8.669530 9.683028 32 H 9.412388 6.325536 3.031166 5.829644 1.898195 33 H 7.685097 5.447047 2.071266 2.898647 5.611188 34 H 11.926233 9.184439 5.441296 7.336665 2.707840 35 H 12.178288 9.418339 3.322363 6.484600 2.723651 36 H 0.970174 3.673998 9.225722 6.606277 11.295471 37 H 7.275326 4.577603 3.043352 4.710537 5.565480 38 H 8.635513 5.859035 3.773514 6.321688 5.587090 39 H 5.218148 2.350098 4.782245 4.996577 6.731041 40 H 3.876608 3.363719 5.974011 3.075041 8.668728 41 H 4.116666 2.740499 5.363833 3.705219 8.150418 42 H 2.754196 2.085604 8.444970 7.344429 9.837606 43 H 2.527262 2.063883 7.070153 4.775913 8.916171 44 H 2.085826 3.272241 7.949263 5.633810 10.541764 45 H 2.492824 3.303800 9.041987 7.679081 11.139551 46 H 3.311976 2.726374 7.455479 6.401212 9.809959 47 H 4.983242 4.024619 9.537779 9.288694 10.518997 16 17 18 19 20 16 O 0.000000 17 N 4.608626 0.000000 18 N 4.601494 4.802712 0.000000 19 N 4.092017 2.334654 2.479921 0.000000 20 N 2.298895 2.310108 4.084497 2.395095 0.000000 21 N 3.070705 5.461018 2.254052 3.580467 3.768001 22 C 7.914841 4.920589 4.402308 3.851852 6.165839 23 C 6.004766 5.407741 1.442966 3.143856 5.213738 24 C 7.702426 5.594936 3.555639 3.922763 6.314478 25 C 7.980927 6.336489 3.700467 4.511032 6.810882 26 C 6.681409 5.734041 2.535686 3.679294 5.763681 27 C 3.479702 1.372475 3.663830 1.400424 1.295670 28 C 3.593942 3.566084 1.374481 1.377609 2.724415 29 C 1.219072 3.634866 3.607847 2.873774 1.416009 30 C 2.386021 4.098424 2.216067 2.430511 2.419912 31 C 4.276266 5.745696 1.397893 3.547703 4.493816 32 H 7.054829 4.369016 6.940480 5.254208 5.419884 33 H 7.831450 3.285663 6.597963 4.467855 5.550578 34 H 10.856693 8.185337 10.293821 8.944472 9.357632 35 H 10.222753 6.616716 10.366830 8.281242 8.318932 36 H 9.673180 8.143695 5.152538 6.299056 8.624311 37 H 5.486780 1.010886 4.945154 2.522155 3.207572 38 H 4.642556 1.010112 5.626932 3.217938 2.458851 39 H 5.042254 2.573156 2.752126 1.013460 3.267341 40 H 8.975731 5.804634 5.401532 4.909284 7.190061 41 H 7.350947 4.251719 4.225721 3.325426 5.534085 42 H 6.601802 6.420366 2.051095 4.135424 6.076281 43 H 8.525872 6.450590 4.277736 4.825750 7.191895 44 H 8.548146 6.528758 4.549087 4.974857 7.230743 45 H 7.004056 6.604646 3.013531 4.515338 6.382940 46 H 6.211436 4.975220 2.697326 3.132725 5.112227 47 H 5.200008 6.786743 2.159628 4.537414 5.573260 21 22 23 24 25 21 N 0.000000 22 C 6.553988 0.000000 23 C 3.628463 3.486799 0.000000 24 C 5.807773 1.522920 2.340023 0.000000 25 C 5.844334 2.557866 2.367741 1.556095 0.000000 26 C 4.488722 3.326993 1.534475 2.399501 1.528574 27 C 4.094803 4.940829 4.516845 5.240143 5.853202 28 C 2.258516 4.528267 2.541097 4.122499 4.467386 29 C 2.597152 6.697721 4.954252 6.526095 6.859990 30 C 1.386734 5.901011 3.624538 5.457480 5.688490 31 C 1.302560 5.780323 2.531226 4.824749 4.780888 32 H 7.672690 6.481027 7.349174 7.049907 8.422664 33 H 8.039069 4.035967 6.492731 5.374344 6.377716 34 H 11.214754 9.039472 10.412979 9.622948 11.157665 35 H 11.255553 8.654208 10.584656 9.710484 11.054891 36 H 7.243654 3.785892 3.714796 2.682460 1.961927 37 H 5.967268 4.221202 5.299191 5.075558 5.959560 38 H 6.010052 5.870251 6.337765 6.572351 7.344404 39 H 4.298774 2.974140 2.980051 3.183044 4.034676 40 H 7.582495 1.096044 4.358936 2.163868 2.883637 41 H 6.233199 1.096431 3.530056 2.171620 2.752308 42 H 3.900903 4.221743 1.096889 2.840629 2.749647 43 H 6.504423 2.152229 3.011617 1.097748 2.194507 44 H 6.630329 2.604570 3.337240 2.214204 1.100034 45 H 4.604443 4.356491 2.208019 3.357512 2.183360 46 H 4.463641 3.263167 2.165586 2.823109 2.179053 47 H 2.130825 6.270724 2.810785 5.116020 4.910665 26 27 28 29 30 26 C 0.000000 27 C 4.999145 0.000000 28 C 3.336096 2.333772 0.000000 29 C 5.625792 2.381712 2.459087 0.000000 30 C 4.406496 2.726864 1.375221 1.470441 0.000000 31 C 3.497857 4.458388 2.192843 3.584020 2.137260 32 H 8.284322 4.855047 6.109812 6.319617 6.619772 33 H 6.551620 4.386447 5.817260 6.764730 6.831799 34 H 11.398817 8.748674 9.731350 10.172016 10.332247 35 H 11.174445 7.685209 9.440622 9.531134 10.041857 36 H 3.225412 7.672233 6.142558 8.584517 7.311091 37 H 5.596854 2.072728 3.876586 4.439975 4.668034 38 H 6.715909 2.008357 4.327779 3.867239 4.627514 39 H 3.536688 2.108848 2.060370 3.829422 3.292205 40 H 3.977959 5.947707 5.593199 7.758808 6.963765 41 H 3.133058 4.314661 4.133210 6.141452 5.461751 42 H 2.173522 5.477341 3.359114 5.648629 4.232176 43 H 3.259975 6.125248 4.963335 7.368653 6.261153 44 H 2.200187 6.216805 5.129761 7.414776 6.358432 45 H 1.091884 5.772896 3.948554 6.059784 4.785039 46 H 1.094754 4.323621 3.040877 5.133280 4.109567 47 H 3.722222 5.521987 3.221718 4.614656 3.195679 31 32 33 34 35 31 C 0.000000 32 H 7.801457 0.000000 33 H 7.882468 4.559365 0.000000 34 H 11.163218 3.947764 7.241966 0.000000 35 H 11.392079 3.954529 5.294830 4.010366 0.000000 36 H 6.029883 9.646524 7.819150 11.896745 12.241541 37 H 6.053597 4.026663 2.346252 7.650258 6.112740 38 H 6.451816 4.221124 3.691015 8.037231 6.209670 39 H 4.019003 4.897439 3.871605 8.378256 7.846263 40 H 6.755658 7.229954 4.398201 9.476348 9.036609 41 H 5.598579 6.545652 3.671143 9.434744 8.636603 42 H 2.636800 7.994573 7.454048 10.848224 11.355895 43 H 5.444882 7.313347 5.953308 9.491022 9.951656 44 H 5.656073 8.868867 6.249044 11.584810 11.179668 45 H 3.585530 9.287939 7.587347 12.432585 12.238833 46 H 3.735697 7.994627 5.928907 11.297969 10.706786 47 H 1.082670 8.647242 8.753289 11.835310 12.290849 36 37 38 39 40 36 H 0.000000 37 H 7.680405 0.000000 38 H 9.142455 1.720297 0.000000 39 H 5.733594 2.344610 3.515781 0.000000 40 H 3.697241 5.040179 6.727274 4.044358 0.000000 41 H 4.355230 3.639423 5.222861 2.602740 1.785887 42 H 3.523934 6.309680 7.323368 3.967943 4.983184 43 H 2.414850 5.864546 7.394530 4.028896 2.450972 44 H 2.343647 6.101637 7.534485 4.489292 2.608213 45 H 3.435457 6.559706 7.561514 4.519517 4.900854 46 H 4.078258 4.897449 5.949954 3.111453 3.963087 47 H 5.857033 7.038160 7.515433 4.896101 7.169499 41 42 43 44 45 41 H 0.000000 42 H 4.447708 0.000000 43 H 3.070094 3.168891 0.000000 44 H 2.615494 3.820868 2.842146 0.000000 45 H 4.147706 2.457205 4.076449 2.719233 0.000000 46 H 2.716213 3.063048 3.853245 2.443113 1.782986 47 H 6.203185 2.489462 5.594220 5.846873 3.573908 46 47 46 H 0.000000 47 H 4.205893 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.887551 -0.068139 0.131750 2 15 0 -1.067937 -2.214673 0.795329 3 15 0 -5.416293 0.728522 -0.842372 4 8 0 -1.973485 -1.335183 -0.269253 5 8 0 -4.282869 -0.426582 -0.655325 6 8 0 0.285888 -2.213533 -0.054057 7 8 0 -2.226647 1.093302 -0.722950 8 8 0 -0.699631 -1.176348 1.974451 9 8 0 -6.419137 0.544773 0.382777 10 8 0 -6.283825 0.142986 -2.042422 11 8 0 4.809711 -3.612265 -0.975299 12 8 0 2.630678 -1.280874 -1.061256 13 8 0 -3.072405 0.135709 1.588486 14 8 0 -1.671085 -3.496591 1.186318 15 8 0 -4.776837 2.062540 -1.003314 16 8 0 3.239425 4.985551 0.416426 17 7 0 0.318978 1.795177 2.007630 18 7 0 3.945367 0.639865 -0.921636 19 7 0 2.060860 1.072819 0.631166 20 7 0 1.805312 3.379700 1.222330 21 7 0 4.710857 2.752981 -1.093456 22 6 0 1.507617 -2.736997 0.504720 23 6 0 3.978747 -0.799912 -1.011521 24 6 0 2.584688 -2.625832 -0.566190 25 6 0 4.003544 -2.947052 -0.013836 26 6 0 4.598635 -1.551647 0.173910 27 6 0 1.412358 2.145505 1.255648 28 6 0 3.146029 1.435558 -0.136060 29 6 0 2.919694 3.810039 0.462039 30 6 0 3.615900 2.723585 -0.243023 31 6 0 4.879359 1.519505 -1.476612 32 1 0 -2.899475 1.787800 -0.946994 33 1 0 -1.505511 -0.899251 2.462468 34 1 0 -6.164685 0.660138 -2.857916 35 1 0 -6.205467 1.138653 1.123591 36 1 0 4.426231 -4.484804 -1.156558 37 1 0 -0.140534 0.908485 1.851053 38 1 0 -0.272124 2.573806 2.261917 39 1 0 1.552533 0.234016 0.375989 40 1 0 1.365419 -3.784182 0.795402 41 1 0 1.775280 -2.151690 1.392376 42 1 0 4.508439 -1.049807 -1.938960 43 1 0 2.338654 -3.295653 -1.400371 44 1 0 3.956657 -3.517212 0.925735 45 1 0 5.690130 -1.570416 0.151597 46 1 0 4.264474 -1.100885 1.113929 47 1 0 5.639406 1.157159 -2.157207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1776113 0.0724147 0.0576157 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4125.0312778886 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66204878 A.U. after 11 cycles Convg = 0.7683D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004637805 RMS 0.001094141 Step number 33 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 1.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00373 0.00595 0.00726 0.01078 Eigenvalues --- 0.01281 0.01409 0.01867 0.01943 0.02305 Eigenvalues --- 0.02333 0.02451 0.02609 0.02763 0.03025 Eigenvalues --- 0.03060 0.03194 0.03389 0.03576 0.03714 Eigenvalues --- 0.03987 0.04410 0.04546 0.04801 0.04948 Eigenvalues --- 0.05280 0.05341 0.05466 0.05477 0.05548 Eigenvalues --- 0.05678 0.05792 0.05911 0.06075 0.06422 Eigenvalues --- 0.06833 0.07011 0.07360 0.07596 0.08422 Eigenvalues --- 0.09263 0.11383 0.11622 0.12002 0.12172 Eigenvalues --- 0.13623 0.13919 0.14286 0.14492 0.14667 Eigenvalues --- 0.15295 0.15604 0.15769 0.15911 0.15981 Eigenvalues --- 0.16019 0.16034 0.16166 0.16330 0.16713 Eigenvalues --- 0.17115 0.17415 0.17949 0.18567 0.19927 Eigenvalues --- 0.20499 0.20676 0.21307 0.21860 0.22491 Eigenvalues --- 0.22880 0.23527 0.23693 0.24191 0.24907 Eigenvalues --- 0.24960 0.24994 0.25036 0.25328 0.25382 Eigenvalues --- 0.27246 0.27517 0.27770 0.28317 0.33596 Eigenvalues --- 0.33922 0.34074 0.34262 0.34279 0.34307 Eigenvalues --- 0.34392 0.34487 0.36734 0.37381 0.38706 Eigenvalues --- 0.39618 0.40467 0.41659 0.44062 0.45037 Eigenvalues --- 0.47684 0.49280 0.51079 0.51558 0.53904 Eigenvalues --- 0.55361 0.55927 0.56469 0.58487 0.59568 Eigenvalues --- 0.60952 0.61213 0.61718 0.64900 0.67179 Eigenvalues --- 0.71346 0.73854 0.76829 0.77045 0.78863 Eigenvalues --- 0.80572 0.86251 0.91593 0.93792 0.95605 Eigenvalues --- 0.97702 0.98264 0.99406 0.99682 1.00094 Eigenvalues --- 1.00850 1.04874 1.09139 3.73257 31.96895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.59897 -0.49713 -0.05381 -0.10779 0.05976 Cosine: 0.988 > 0.670 Length: 0.977 GDIIS step was calculated using 5 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.04256179 RMS(Int)= 0.00064547 Iteration 2 RMS(Cart)= 0.00144364 RMS(Int)= 0.00002869 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00002868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04810 -0.00373 -0.00077 -0.00588 -0.00665 3.04145 R2 3.10219 -0.00200 -0.00369 -0.00636 -0.01005 3.09215 R3 2.99762 -0.00060 0.00066 -0.00194 -0.00128 2.99634 R4 2.80152 0.00043 0.00094 0.00238 0.00332 2.80484 R5 3.12054 0.00026 0.00370 0.00405 0.00775 3.12829 R6 3.02019 -0.00031 0.00062 -0.00179 -0.00117 3.01902 R7 3.04949 0.00046 0.00170 0.00063 0.00232 3.05182 R8 2.77730 -0.00016 -0.00024 -0.00015 -0.00040 2.77690 R9 3.07851 0.00464 0.00501 0.00787 0.01287 3.09139 R10 3.01199 -0.00071 0.00203 -0.00024 0.00179 3.01379 R11 3.00911 -0.00141 0.00015 -0.00328 -0.00313 3.00598 R12 2.81208 -0.00056 -0.00252 -0.00214 -0.00466 2.80742 R13 2.72466 0.00223 0.00412 0.00463 0.00875 2.73341 R14 1.87571 -0.00181 -0.00439 -0.00500 -0.00938 1.86633 R15 1.85577 0.00036 0.00202 0.00286 0.00488 1.86065 R16 1.83912 -0.00023 -0.00017 -0.00061 -0.00079 1.83833 R17 1.83865 -0.00079 0.00008 -0.00130 -0.00122 1.83742 R18 2.68369 0.00033 0.00047 0.00129 0.00176 2.68546 R19 1.83336 0.00002 0.00003 0.00005 0.00009 1.83345 R20 2.70640 0.00169 0.00186 0.00119 0.00305 2.70945 R21 2.70971 0.00136 0.00015 -0.00006 0.00009 2.70980 R22 2.30371 0.00029 -0.00023 0.00020 -0.00003 2.30368 R23 2.59360 -0.00143 0.00043 0.00072 0.00116 2.59476 R24 1.91030 -0.00062 -0.00047 -0.00025 -0.00072 1.90958 R25 1.90884 -0.00014 -0.00030 -0.00051 -0.00082 1.90802 R26 2.72681 0.00032 -0.00028 -0.00181 -0.00210 2.72472 R27 2.59739 0.00047 -0.00044 -0.00078 -0.00120 2.59620 R28 2.64164 -0.00018 0.00003 -0.00097 -0.00091 2.64072 R29 2.64642 0.00012 -0.00073 -0.00026 -0.00098 2.64544 R30 2.60330 -0.00001 -0.00070 0.00053 -0.00016 2.60315 R31 1.91516 0.00009 -0.00043 -0.00016 -0.00059 1.91458 R32 2.44846 -0.00015 -0.00024 -0.00019 -0.00043 2.44803 R33 2.67587 -0.00134 0.00077 -0.00042 0.00033 2.67620 R34 2.62055 -0.00107 0.00001 -0.00077 -0.00080 2.61975 R35 2.46148 -0.00054 0.00015 0.00043 0.00057 2.46205 R36 2.87790 0.00049 0.00044 -0.00034 0.00010 2.87800 R37 2.07122 -0.00011 -0.00026 -0.00057 -0.00082 2.07040 R38 2.07195 -0.00018 -0.00043 -0.00066 -0.00109 2.07086 R39 2.89974 -0.00007 -0.00042 -0.00025 -0.00066 2.89907 R40 2.07282 -0.00003 -0.00020 -0.00036 -0.00056 2.07226 R41 2.94059 -0.00043 -0.00157 -0.00251 -0.00408 2.93651 R42 2.07444 -0.00008 0.00017 -0.00008 0.00009 2.07453 R43 2.88859 -0.00086 0.00036 -0.00018 0.00018 2.88876 R44 2.07876 -0.00003 -0.00011 -0.00006 -0.00017 2.07859 R45 2.06336 -0.00004 -0.00002 -0.00003 -0.00004 2.06332 R46 2.06879 0.00005 -0.00003 0.00011 0.00008 2.06886 R47 2.59879 0.00092 0.00008 0.00032 0.00039 2.59918 R48 2.77873 -0.00056 -0.00015 -0.00105 -0.00122 2.77751 R49 2.04595 -0.00011 -0.00022 -0.00054 -0.00076 2.04519 A1 1.76293 -0.00132 0.00309 0.00130 0.00436 1.76729 A2 1.77735 0.00219 -0.00084 0.00584 0.00496 1.78231 A3 2.00751 -0.00154 0.00077 -0.00709 -0.00633 2.00118 A4 1.82933 0.00078 0.00337 0.00298 0.00633 1.83567 A5 1.97704 0.00051 -0.00297 0.00163 -0.00133 1.97571 A6 2.07227 -0.00051 -0.00225 -0.00320 -0.00545 2.06682 A7 1.69262 0.00317 -0.00069 -0.00104 -0.00171 1.69091 A8 1.82712 -0.00084 0.00243 -0.00947 -0.00704 1.82008 A9 1.99436 -0.00112 -0.00088 0.00178 0.00088 1.99524 A10 1.76658 0.00176 0.00122 0.00975 0.01096 1.77755 A11 2.08248 -0.00192 -0.00084 0.00056 -0.00029 2.08219 A12 2.04936 -0.00028 -0.00074 -0.00203 -0.00279 2.04657 A13 1.84186 0.00011 -0.00391 0.00303 -0.00089 1.84097 A14 1.77711 0.00082 -0.00217 0.00280 0.00062 1.77772 A15 1.92739 -0.00019 0.00227 -0.00596 -0.00370 1.92369 A16 1.76614 -0.00052 -0.00119 -0.00431 -0.00551 1.76063 A17 2.04525 0.00100 0.00022 0.00575 0.00596 2.05121 A18 2.07402 -0.00114 0.00360 -0.00095 0.00266 2.07668 A19 2.17591 0.00144 0.00410 -0.01842 -0.01432 2.16159 A20 2.08471 0.00197 -0.00137 -0.00586 -0.00723 2.07748 A21 2.10778 -0.00291 0.00099 0.00200 0.00299 2.11077 A22 1.92997 -0.00166 0.00299 -0.00005 0.00295 1.93291 A23 1.93625 0.00011 -0.00769 -0.00382 -0.01151 1.92474 A24 1.95694 -0.00003 -0.00390 -0.00115 -0.00504 1.95189 A25 1.94926 0.00022 0.00315 0.00468 0.00783 1.95709 A26 1.90009 -0.00001 0.00001 -0.00018 -0.00017 1.89993 A27 1.91049 -0.00043 0.00044 -0.00078 -0.00034 1.91014 A28 2.09573 -0.00018 -0.00349 -0.00217 -0.00573 2.09000 A29 1.99036 0.00002 0.00057 -0.00308 -0.00256 1.98779 A30 2.03658 0.00024 -0.00014 -0.00245 -0.00266 2.03392 A31 2.24808 0.00414 -0.00084 -0.00016 -0.00121 2.24687 A32 2.19899 -0.00377 0.00223 0.00207 0.00411 2.20310 A33 1.82470 -0.00037 -0.00008 0.00095 0.00078 1.82549 A34 1.99482 -0.00037 0.00009 -0.00060 -0.00055 1.99427 A35 2.11061 0.00003 -0.00078 -0.00256 -0.00343 2.10718 A36 2.06327 0.00047 -0.00299 -0.00134 -0.00440 2.05887 A37 2.14358 -0.00017 0.00004 0.00043 0.00041 2.14399 A38 1.83637 -0.00015 0.00007 0.00030 0.00034 1.83672 A39 1.87576 0.00273 -0.00611 -0.00477 -0.01089 1.86486 A40 1.91742 -0.00177 -0.00035 -0.00187 -0.00225 1.91516 A41 1.90371 -0.00013 -0.00011 -0.00055 -0.00061 1.90310 A42 1.92622 -0.00232 0.00056 0.00055 0.00106 1.92728 A43 1.93658 0.00118 0.00445 0.00436 0.00880 1.94537 A44 1.90392 0.00032 0.00147 0.00213 0.00355 1.90747 A45 1.89175 0.00247 0.00008 -0.00324 -0.00315 1.88861 A46 1.81580 -0.00001 -0.00092 -0.00001 -0.00092 1.81488 A47 1.92696 -0.00098 -0.00149 -0.00084 -0.00234 1.92462 A48 2.03760 -0.00126 0.00203 0.00095 0.00297 2.04057 A49 1.86623 -0.00091 0.00083 0.00146 0.00229 1.86852 A50 1.92463 0.00072 -0.00075 0.00139 0.00062 1.92526 A51 1.91127 0.00254 -0.00165 -0.00092 -0.00259 1.90868 A52 1.86181 -0.00075 -0.00118 0.00043 -0.00075 1.86107 A53 1.89352 -0.00010 0.00138 -0.00080 0.00056 1.89408 A54 1.96080 -0.00042 0.00406 0.00407 0.00814 1.96894 A55 1.90849 -0.00142 -0.00332 -0.00503 -0.00836 1.90013 A56 1.92638 0.00023 0.00070 0.00224 0.00297 1.92935 A57 1.95409 -0.00021 -0.00062 0.00003 -0.00059 1.95350 A58 1.86477 -0.00137 -0.00057 -0.00088 -0.00145 1.86333 A59 1.93871 0.00025 -0.00015 -0.00045 -0.00060 1.93811 A60 1.78251 0.00135 0.00070 0.00020 0.00089 1.78340 A61 1.95122 -0.00044 0.00029 0.00120 0.00149 1.95271 A62 1.96583 0.00044 0.00037 -0.00015 0.00023 1.96606 A63 1.76711 -0.00035 -0.00128 -0.00086 -0.00215 1.76496 A64 1.97846 0.00001 0.00001 0.00007 0.00008 1.97854 A65 1.91593 0.00021 -0.00010 0.00028 0.00019 1.91611 A66 1.95085 -0.00067 0.00000 0.00022 0.00023 1.95108 A67 1.94175 0.00088 0.00071 -0.00030 0.00040 1.94216 A68 1.90684 -0.00006 0.00057 0.00049 0.00105 1.90789 A69 2.00172 -0.00021 -0.00101 0.00010 -0.00091 2.00081 A70 2.09306 -0.00056 0.00125 -0.00036 0.00089 2.09394 A71 2.18673 0.00075 -0.00005 -0.00001 -0.00007 2.18666 A72 2.24462 0.00133 -0.00079 0.00021 -0.00061 2.24401 A73 1.87449 -0.00050 0.00034 -0.00051 -0.00014 1.87435 A74 2.16406 -0.00083 0.00046 0.00033 0.00076 2.16482 A75 2.11712 0.00008 -0.00036 -0.00026 -0.00058 2.11653 A76 2.17772 -0.00002 0.00032 -0.00008 0.00027 2.17799 A77 1.98834 -0.00006 0.00005 0.00033 0.00032 1.98865 A78 1.91488 0.00036 -0.00028 -0.00001 -0.00030 1.91458 A79 2.28133 -0.00104 0.00072 0.00043 0.00119 2.28252 A80 2.08628 0.00070 -0.00049 -0.00039 -0.00090 2.08537 A81 1.97433 0.00066 -0.00003 -0.00072 -0.00070 1.97363 A82 2.10367 -0.00033 0.00017 0.00079 0.00093 2.10461 A83 2.20515 -0.00034 -0.00015 -0.00007 -0.00024 2.20491 D1 -2.32079 0.00091 -0.00320 0.03751 0.03431 -2.28648 D2 2.07969 -0.00014 -0.00742 0.03240 0.02498 2.10467 D3 -0.18540 -0.00017 -0.00436 0.03665 0.03229 -0.15311 D4 -2.89449 -0.00130 0.01991 -0.03538 -0.01550 -2.90998 D5 -1.05283 0.00083 0.02091 -0.02788 -0.00695 -1.05978 D6 1.23224 0.00114 0.01853 -0.02851 -0.00998 1.22226 D7 2.64487 0.00055 0.00165 -0.00867 -0.00701 2.63786 D8 0.81393 0.00101 -0.00235 -0.01284 -0.01521 0.79872 D9 -1.41435 0.00001 0.00040 -0.01532 -0.01492 -1.42927 D10 -2.29765 -0.00226 0.00154 -0.03208 -0.03054 -2.32819 D11 -0.48994 0.00038 0.00308 -0.02394 -0.02086 -0.51081 D12 1.77584 -0.00147 0.00343 -0.03294 -0.02951 1.74633 D13 3.01181 0.00081 -0.00006 -0.00268 -0.00274 3.00908 D14 1.15235 0.00059 -0.00263 0.00557 0.00295 1.15530 D15 -1.12579 0.00080 -0.00211 -0.00093 -0.00305 -1.12884 D16 1.14821 -0.00247 -0.01441 -0.03785 -0.05223 1.09598 D17 2.90004 0.00122 -0.01417 -0.03836 -0.05255 2.84749 D18 -1.08452 -0.00003 -0.01476 -0.03060 -0.04537 -1.12989 D19 -1.64213 -0.00058 -0.00317 0.05841 0.05524 -1.58688 D20 2.80310 -0.00034 0.00006 0.06120 0.06124 2.86434 D21 0.58412 0.00063 -0.00416 0.06383 0.05968 0.64381 D22 1.67371 -0.00097 -0.02136 -0.04316 -0.06453 1.60918 D23 -2.76350 -0.00023 -0.02525 -0.04077 -0.06601 -2.82951 D24 -0.47949 -0.00148 -0.02133 -0.04163 -0.06297 -0.54246 D25 -1.92121 0.00050 -0.00384 0.03960 0.03576 -1.88545 D26 2.46517 0.00030 0.00126 0.03685 0.03812 2.50328 D27 0.19917 0.00022 -0.00053 0.03357 0.03304 0.23221 D28 3.11281 -0.00404 -0.00337 -0.00851 -0.01187 3.10094 D29 1.01658 -0.00186 -0.00015 -0.00524 -0.00542 1.01116 D30 -1.06948 -0.00110 -0.00167 -0.00638 -0.00803 -1.07751 D31 -1.14560 0.00036 -0.00382 -0.00558 -0.00940 -1.15500 D32 -3.08339 -0.00038 -0.00404 -0.00534 -0.00938 -3.09277 D33 1.04947 -0.00019 -0.00403 -0.00431 -0.00834 1.04113 D34 -2.69907 -0.00045 -0.00184 0.00172 -0.00013 -2.69919 D35 -0.51936 -0.00062 0.00007 0.00110 0.00117 -0.51819 D36 1.54538 -0.00026 -0.00206 0.00232 0.00025 1.54563 D37 2.24461 0.00121 0.00082 0.00207 0.00290 2.24750 D38 0.11856 0.00072 -0.00242 -0.00257 -0.00498 0.11357 D39 -1.95674 0.00091 -0.00333 -0.00502 -0.00837 -1.96510 D40 -0.34551 0.00009 -0.00258 -0.00836 -0.01092 -0.35643 D41 2.85499 0.00034 -0.00573 -0.00354 -0.00925 2.84574 D42 -2.88936 -0.00014 0.00249 0.00530 0.00778 -2.88158 D43 0.31114 0.00011 -0.00065 0.01012 0.00945 0.32060 D44 0.77006 0.00117 -0.00958 -0.00243 -0.01202 0.75804 D45 -1.27174 0.00016 -0.00973 -0.00065 -0.01039 -1.28213 D46 2.84752 0.00083 -0.01083 -0.00435 -0.01520 2.83232 D47 -2.55883 0.00110 0.00005 0.02091 0.02097 -2.53786 D48 1.68256 0.00009 -0.00011 0.02270 0.02261 1.70516 D49 -0.48137 0.00076 -0.00121 0.01899 0.01779 -0.46358 D50 -0.16338 0.00004 0.00918 0.02236 0.03145 -0.13192 D51 2.98375 -0.00037 0.00809 0.01699 0.02499 3.00873 D52 3.13450 0.00052 0.00088 0.00275 0.00364 3.13813 D53 -0.00156 0.00010 -0.00021 -0.00262 -0.00283 -0.00439 D54 -2.98866 -0.00065 -0.00919 -0.01717 -0.02646 -3.01512 D55 0.16108 -0.00041 -0.00752 -0.01788 -0.02546 0.13562 D56 0.00246 -0.00019 -0.00163 0.00145 -0.00018 0.00228 D57 -3.13099 0.00005 0.00005 0.00074 0.00082 -3.13017 D58 3.12692 0.00056 -0.00530 0.00288 -0.00241 3.12450 D59 -0.07724 0.00024 -0.00191 -0.00225 -0.00415 -0.08139 D60 0.49025 0.00016 0.00314 0.01241 0.01555 0.50580 D61 -2.71390 -0.00015 0.00653 0.00728 0.01381 -2.70009 D62 -3.07960 -0.00048 0.00260 0.00039 0.00298 -3.07662 D63 0.05562 0.00000 0.00385 0.00657 0.01043 0.06605 D64 -0.42834 -0.00022 -0.00497 -0.00925 -0.01420 -0.44254 D65 2.70689 0.00026 -0.00372 -0.00307 -0.00675 2.70013 D66 -3.13530 -0.00063 -0.00041 -0.01293 -0.01333 3.13456 D67 0.07188 -0.00031 -0.00388 -0.00756 -0.01144 0.06045 D68 3.09978 0.00028 0.00847 0.01045 0.01894 3.11871 D69 -0.03719 0.00011 0.00716 0.01215 0.01931 -0.01788 D70 0.00116 -0.00013 -0.00278 -0.00205 -0.00483 -0.00367 D71 -3.09910 -0.00035 -0.00152 -0.00284 -0.00437 -3.10347 D72 -0.00224 0.00020 0.00271 0.00035 0.00305 0.00081 D73 3.13064 -0.00006 0.00092 0.00111 0.00199 3.13263 D74 0.91618 0.00199 0.00952 0.00373 0.01324 0.92943 D75 2.98165 0.00247 0.00950 0.00620 0.01569 2.99734 D76 -1.15641 0.00145 0.01081 0.00825 0.01902 -1.13739 D77 3.00682 0.00017 0.00567 -0.00112 0.00456 3.01138 D78 -1.21090 0.00064 0.00565 0.00135 0.00700 -1.20390 D79 0.93423 -0.00037 0.00697 0.00340 0.01034 0.94456 D80 -1.16377 -0.00020 0.01083 0.00483 0.01569 -1.14809 D81 0.90169 0.00027 0.01080 0.00730 0.01813 0.91982 D82 3.04682 -0.00074 0.01212 0.00935 0.02147 3.06828 D83 0.70512 0.00015 0.00169 0.00064 0.00233 0.70744 D84 2.79707 -0.00085 0.00092 0.00041 0.00132 2.79840 D85 -1.34849 -0.00076 0.00158 0.00130 0.00288 -1.34561 D86 2.78817 0.00254 0.00230 -0.00289 -0.00060 2.78757 D87 -1.40306 0.00153 0.00152 -0.00312 -0.00160 -1.40466 D88 0.73457 0.00162 0.00218 -0.00223 -0.00004 0.73453 D89 -1.36121 0.00096 0.00432 0.00096 0.00527 -1.35594 D90 0.73074 -0.00005 0.00354 0.00073 0.00427 0.73501 D91 2.86837 0.00005 0.00421 0.00162 0.00583 2.87419 D92 -1.66107 0.00054 0.00431 0.00386 0.00817 -1.65290 D93 0.32805 -0.00040 0.00377 0.00297 0.00674 0.33479 D94 2.43390 0.00071 0.00477 0.00350 0.00827 2.44217 D95 2.52770 -0.00186 0.00473 0.00234 0.00708 2.53478 D96 -1.76636 -0.00279 0.00419 0.00145 0.00564 -1.76071 D97 0.33949 -0.00168 0.00519 0.00197 0.00717 0.34667 D98 0.39268 0.00010 0.00565 0.00435 0.00999 0.40267 D99 2.38180 -0.00083 0.00511 0.00346 0.00856 2.39036 D100 -1.79553 0.00027 0.00611 0.00399 0.01009 -1.78545 D101 1.44181 -0.00033 -0.00447 -0.00251 -0.00698 1.43484 D102 -0.66968 0.00017 -0.00373 -0.00220 -0.00592 -0.67560 D103 -2.80663 0.00009 -0.00497 -0.00277 -0.00774 -2.81437 D104 -0.61232 -0.00017 -0.00386 -0.00228 -0.00614 -0.61846 D105 -2.72381 0.00034 -0.00312 -0.00197 -0.00509 -2.72890 D106 1.42242 0.00026 -0.00436 -0.00254 -0.00691 1.41552 D107 -2.70798 -0.00068 -0.00481 -0.00376 -0.00857 -2.71655 D108 1.46371 -0.00017 -0.00408 -0.00344 -0.00752 1.45619 D109 -0.67324 -0.00025 -0.00532 -0.00402 -0.00934 -0.68258 D110 0.00032 0.00001 0.00184 0.00299 0.00482 0.00514 D111 3.10591 0.00016 0.00078 0.00369 0.00448 3.11039 D112 -3.13606 -0.00039 0.00083 -0.00208 -0.00127 -3.13733 D113 -0.03047 -0.00024 -0.00023 -0.00137 -0.00161 -0.03209 D114 -0.02283 0.00023 -0.00782 -0.00513 -0.01294 -0.03577 D115 -3.11970 0.00001 -0.00648 -0.00599 -0.01246 -3.13216 D116 3.11396 0.00041 -0.00647 -0.00689 -0.01333 3.10062 D117 0.01709 0.00018 -0.00512 -0.00775 -0.01286 0.00423 Item Value Threshold Converged? Maximum Force 0.004638 0.002500 NO RMS Force 0.001094 0.001667 YES Maximum Displacement 0.198970 0.010000 NO RMS Displacement 0.042910 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.880800 0.000000 3 P 2.819861 5.482405 0.000000 4 O 1.609468 1.655422 4.057614 0.000000 5 O 1.636293 3.935629 1.635891 2.509211 0.000000 6 O 3.839459 1.597598 6.475700 2.434450 4.942268 7 O 1.585594 3.829842 3.215922 2.485161 2.559288 8 O 3.048081 1.614952 5.776404 2.582170 4.477710 9 O 3.554499 5.973400 1.594827 4.848797 2.571430 10 O 4.044087 6.381807 1.590696 4.911845 2.505139 11 O 8.547787 6.294804 11.120876 7.174754 9.628525 12 O 5.787157 4.237685 8.332546 4.661372 6.988972 13 O 1.484257 3.157819 3.415207 2.605141 2.606525 14 O 3.764587 1.469475 5.955415 2.627422 4.392292 15 O 3.076289 5.940383 1.485623 4.467189 2.561859 16 O 7.970623 8.390619 9.784738 8.205073 9.358035 17 N 4.227650 4.419896 6.576534 4.530685 5.834581 18 N 6.983796 6.024282 9.426133 6.272704 8.335151 19 N 5.161484 4.553671 7.708746 4.806166 6.702990 20 N 5.956555 6.297698 8.022567 6.216995 7.457823 21 N 8.214303 7.844991 10.379688 7.856651 9.566411 22 C 5.163611 2.649653 7.870430 3.838252 6.342978 23 C 7.024068 5.548430 9.568446 6.018617 8.298856 24 C 6.085957 3.915818 8.698263 4.738199 7.210491 25 C 7.486448 5.196687 10.169448 6.196407 8.690175 26 C 7.664275 5.754082 10.366561 6.598925 9.014249 27 C 5.016500 5.039669 7.355533 5.101481 6.588234 28 C 6.262396 5.656466 8.686591 5.823785 7.715470 29 C 7.018232 7.226537 9.040727 7.125303 8.462167 30 C 7.114801 6.882564 9.327517 6.895776 8.543084 31 C 8.110637 7.378780 10.399394 7.505462 9.423522 32 H 2.144525 4.735482 2.736849 3.323094 2.626700 33 H 2.759722 2.163282 5.271602 2.768268 4.119728 34 H 4.507254 6.894639 2.154338 5.330984 3.086318 35 H 3.577776 6.020367 2.154972 5.016629 3.022894 36 H 8.638149 6.255724 11.146495 7.172912 9.604558 37 H 3.471781 3.431827 6.017526 3.636271 5.105256 38 H 4.333606 5.060510 6.352669 4.968257 5.851776 39 H 4.518049 3.621120 7.172059 3.940926 6.022852 40 H 5.685547 2.897967 8.305533 4.281260 6.719503 41 H 5.269173 2.915250 8.069278 4.188155 6.624679 42 H 7.754821 6.313348 10.181454 6.682055 8.914274 43 H 6.309353 4.167122 8.748814 4.835808 7.226368 44 H 7.733597 5.215845 10.468387 6.447381 8.954845 45 H 8.741720 6.834687 11.432505 7.686103 10.094328 46 H 7.336741 5.479972 10.097236 6.413786 8.789252 47 H 8.930827 8.064251 11.192318 8.211113 10.175214 6 7 8 9 10 6 O 0.000000 7 O 4.242725 0.000000 8 O 2.493922 3.838248 0.000000 9 O 7.227537 4.333346 6.080066 0.000000 10 O 7.295866 4.414302 6.974896 2.455847 0.000000 11 O 4.816952 8.510585 6.743793 12.012794 11.805377 12 O 2.711151 5.470293 4.525901 9.327724 9.161734 13 O 4.397252 2.637667 2.690567 3.512374 4.825623 14 O 2.647549 5.000113 2.634643 6.205091 6.655516 15 O 6.718439 2.745143 5.992963 2.634481 2.650976 16 O 7.780842 6.833376 7.485757 10.632938 11.064007 17 N 4.502419 3.878645 3.141866 7.056605 8.023977 18 N 4.720191 6.261261 5.799148 10.453435 10.415278 19 N 3.799171 4.585243 3.833408 8.514243 8.928496 20 N 5.920129 5.063534 5.259328 8.736744 9.395487 21 N 6.720492 7.181599 7.379907 11.439314 11.440274 22 C 1.446457 5.530313 3.098065 8.536359 8.726375 23 C 4.068143 6.558066 5.597182 10.570405 10.451441 24 C 2.385101 6.129181 4.419650 9.559384 9.461593 25 C 3.790565 7.514501 5.448746 10.968747 10.986254 26 C 4.374290 7.443539 5.659488 11.203404 11.314941 27 C 4.680451 4.340940 4.012418 8.047916 8.712981 28 C 4.633149 5.483211 5.132692 9.626694 9.817511 29 C 6.580785 5.975464 6.356175 9.894443 10.319045 30 C 5.948358 6.132223 6.246540 10.289417 10.492124 31 C 6.080262 7.210412 7.120580 11.492963 11.368539 32 H 5.221604 0.987617 4.697039 3.930996 3.962870 33 H 3.358477 3.756413 0.984614 5.370113 6.549851 34 H 7.642576 4.559890 7.509831 3.260102 0.972323 35 H 7.298111 4.297518 5.865641 0.972802 3.321711 36 H 4.844560 8.732089 6.891312 12.012139 11.736127 37 H 3.673742 3.416392 2.151258 6.477920 7.420923 38 H 5.327990 3.907455 3.762888 6.741195 7.866986 39 H 2.789110 4.126828 3.123035 7.992575 8.318271 40 H 2.088689 6.278128 3.543156 8.859637 9.071505 41 H 2.080221 5.605384 2.750833 8.630449 9.085601 42 H 4.760157 7.224953 6.541926 11.273937 10.947936 43 H 2.658026 6.392984 5.010431 9.677110 9.337797 44 H 4.028101 7.950902 5.376263 11.126946 11.322824 45 H 5.450759 8.468795 6.710502 12.282537 12.376390 46 H 4.302600 7.170177 5.098209 10.823424 11.163432 47 H 6.659995 8.045769 7.947661 12.338571 12.072616 11 12 13 14 15 11 O 0.000000 12 O 3.185583 0.000000 13 O 9.086160 6.442461 0.000000 14 O 6.831271 5.329735 3.868815 0.000000 15 O 11.168831 8.176810 3.681060 6.710768 0.000000 16 O 8.851051 6.452344 8.080354 9.824808 8.736350 17 N 7.621817 4.907062 3.864805 5.717556 6.051752 18 N 4.331722 2.329526 7.496041 7.290348 8.922548 19 N 5.652267 2.944972 5.351172 5.934701 7.210938 20 N 7.917251 5.237150 5.908736 7.700889 7.165085 21 N 6.370303 4.527909 8.660735 9.213626 9.583345 22 C 3.728972 2.413209 5.495848 3.344765 8.080807 23 C 2.924911 1.433778 7.586325 6.637554 9.278438 24 C 2.466467 1.433965 6.639014 4.678893 8.772914 25 C 1.421082 2.397185 7.884058 5.833546 10.203459 26 C 2.368377 2.339312 8.000528 6.654917 10.187509 27 C 7.038148 4.296257 4.974156 6.431614 6.698914 28 C 5.374650 2.905800 6.615738 7.023013 8.087213 29 C 7.791704 5.306234 7.153761 8.654993 8.116022 30 C 6.488687 4.192235 7.432463 8.286087 8.537207 31 C 5.155869 3.609546 8.654650 8.667296 9.755970 32 H 9.453850 6.381410 3.032548 5.815534 1.903406 33 H 7.726725 5.454005 1.972155 2.905636 5.543981 34 H 11.981222 9.282189 5.437530 7.285614 2.718065 35 H 12.075277 9.334457 3.200093 6.348191 2.738609 36 H 0.970219 3.672341 9.209149 6.603596 11.315405 37 H 7.250273 4.557894 3.115836 4.712728 5.696957 38 H 8.618466 5.836462 3.826733 6.311152 5.700857 39 H 5.195408 2.336451 4.821713 5.001010 6.839223 40 H 3.886445 3.362531 5.943583 3.079299 8.685551 41 H 4.140006 2.737675 5.347991 3.718316 8.182292 42 H 2.741076 2.085132 8.447340 7.336643 9.891135 43 H 2.530059 2.064364 7.029955 4.746444 8.921320 44 H 2.086146 3.273104 7.961222 5.655513 10.596223 45 H 2.493912 3.304460 9.065029 7.692461 11.213732 46 H 3.313160 2.724839 7.487008 6.421780 9.893579 47 H 4.983785 4.022353 9.554359 9.285608 10.585282 16 17 18 19 20 16 O 0.000000 17 N 4.609574 0.000000 18 N 4.600848 4.801037 0.000000 19 N 4.091590 2.334049 2.478914 0.000000 20 N 2.298664 2.311039 4.082650 2.394387 0.000000 21 N 3.071392 5.461109 2.253367 3.580211 3.767584 22 C 7.900291 4.893730 4.398973 3.835337 6.146536 23 C 6.003726 5.401062 1.441857 3.138677 5.209951 24 C 7.692623 5.575561 3.553772 3.910329 6.299868 25 C 7.987258 6.324776 3.698606 4.501600 6.812436 26 C 6.695941 5.727313 2.536764 3.672346 5.773373 27 C 3.479731 1.373088 3.662110 1.399908 1.295442 28 C 3.593284 3.565479 1.373848 1.377527 2.723160 29 C 1.219055 3.636001 3.606448 2.873390 1.416186 30 C 2.385582 4.099327 2.215610 2.431114 2.419761 31 C 4.277194 5.745110 1.397409 3.547223 4.493193 32 H 7.106959 4.466092 7.021877 5.354695 5.479798 33 H 7.827891 3.290482 6.620638 4.491176 5.549154 34 H 10.998052 8.321870 10.433991 9.091485 9.485793 35 H 10.178487 6.569743 10.309676 8.230732 8.263790 36 H 9.673562 8.130850 5.148269 6.289616 8.620221 37 H 5.485335 1.010506 4.938433 2.517674 3.204919 38 H 4.644686 1.009680 5.622572 3.215268 2.458936 39 H 5.040170 2.571961 2.749029 1.013150 3.263316 40 H 8.961241 5.773312 5.397781 4.890568 7.169857 41 H 7.334813 4.209722 4.222697 3.297837 5.510587 42 H 6.600806 6.413396 2.051610 4.131191 6.071129 43 H 8.511026 6.425549 4.278422 4.812272 7.170154 44 H 8.564940 6.524220 4.550765 4.971249 7.243706 45 H 7.027596 6.600491 3.015748 4.509929 6.399516 46 H 6.232337 4.969617 2.699758 3.125639 5.129074 47 H 5.200730 6.785670 2.159422 4.536618 5.572205 21 22 23 24 25 21 N 0.000000 22 C 6.548324 0.000000 23 C 3.629672 3.487556 0.000000 24 C 5.804191 1.522973 2.341097 0.000000 25 C 5.854506 2.563054 2.365451 1.553933 0.000000 26 C 4.508437 3.328880 1.534124 2.398746 1.528667 27 C 4.094382 4.919359 4.511484 5.224058 5.847505 28 C 2.258103 4.518579 2.538786 4.115115 4.466744 29 C 2.596883 6.682922 4.952139 6.515351 6.864626 30 C 1.386310 5.891754 3.624249 5.450963 5.694819 31 C 1.302861 5.777837 2.532446 4.823785 4.787040 32 H 7.729377 6.517843 7.419428 7.094120 8.477287 33 H 8.049754 4.062461 6.520903 5.393820 6.430448 34 H 11.347323 9.087920 10.528159 9.688774 11.226120 35 H 11.196414 8.541392 10.512191 9.609296 10.957513 36 H 7.246516 3.796082 3.711322 2.685301 1.962674 37 H 5.962145 4.184538 5.285556 5.047629 5.935864 38 H 6.008221 5.836458 6.327540 6.546336 7.330836 39 H 4.294830 2.948127 2.969512 3.161966 4.013234 40 H 7.578451 1.095609 4.359393 2.164352 2.887870 41 H 6.231670 1.095853 3.535394 2.177523 2.775625 42 H 3.901298 4.220799 1.096594 2.839988 2.744530 43 H 6.498528 2.146166 3.016669 1.097797 2.194796 44 H 6.648626 2.615717 3.336926 2.213286 1.099942 45 H 4.633875 4.358924 2.207743 3.357440 2.183590 46 H 4.489555 3.261475 2.165446 2.819292 2.179456 47 H 2.130624 6.271658 2.813310 5.118406 4.917869 26 27 28 29 30 26 C 0.000000 27 C 4.999253 0.000000 28 C 3.340815 2.332854 0.000000 29 C 5.638695 2.381935 2.458051 0.000000 30 C 4.421075 2.727205 1.375428 1.469794 0.000000 31 C 3.511374 4.457632 2.192624 3.583865 2.137432 32 H 8.357397 4.940870 6.192087 6.379542 6.686464 33 H 6.610282 4.393711 5.836051 6.766271 6.842802 34 H 11.499778 8.886361 9.872380 10.309976 10.470738 35 H 11.093508 7.633040 9.384723 9.480511 9.986765 36 H 3.225355 7.663621 6.138448 8.583170 7.311348 37 H 5.578354 2.069647 3.871213 4.437644 4.664406 38 H 6.710232 2.006945 4.324715 3.868262 4.626718 39 H 3.518381 2.106140 2.057414 3.826504 3.289607 40 H 3.977518 5.924136 5.582972 7.743975 6.955005 41 H 3.148297 4.283797 4.121155 6.124899 5.452923 42 H 2.173444 5.471491 3.356931 5.645895 4.231162 43 H 3.263461 6.103965 4.954687 7.352690 6.251360 44 H 2.200360 6.219929 5.135909 7.429870 6.373622 45 H 1.091860 5.776888 3.956414 6.080547 4.806616 46 H 1.094796 4.327469 3.049508 5.153120 4.130709 47 H 3.735397 5.520809 3.221250 4.614124 3.195348 31 32 33 34 35 31 C 0.000000 32 H 7.868260 0.000000 33 H 7.899352 4.481419 0.000000 34 H 11.298725 4.013577 7.157464 0.000000 35 H 11.333148 3.884117 5.075417 4.034978 0.000000 36 H 6.030176 9.683103 7.858293 11.938173 12.135397 37 H 6.047550 4.134672 2.345753 7.786040 6.067485 38 H 6.448891 4.290135 3.665939 8.156205 6.157203 39 H 4.015349 5.001498 3.887397 8.521126 7.793517 40 H 6.754358 7.256093 4.425985 9.500347 8.911412 41 H 5.600145 6.577683 3.712490 9.479688 8.511499 42 H 2.638315 8.054923 7.470792 10.956822 11.280453 43 H 5.444817 7.334637 5.945088 9.530435 9.835463 44 H 5.667072 8.930505 6.327858 11.647704 11.084317 45 H 3.605493 9.363856 7.651963 12.537284 12.160321 46 H 3.752502 8.075570 6.002321 11.404095 10.628968 47 H 1.082270 8.710850 8.771001 11.967990 12.230790 36 37 38 39 40 36 H 0.000000 37 H 7.656899 0.000000 38 H 9.125123 1.718192 0.000000 39 H 5.714467 2.339545 3.510188 0.000000 40 H 3.712060 4.998264 6.689157 4.016783 0.000000 41 H 4.381291 3.583004 5.177610 2.560452 1.787318 42 H 3.515360 6.295704 7.311834 3.958569 4.983062 43 H 2.421740 5.831408 7.359786 4.008015 2.447913 44 H 2.340927 6.083261 7.530163 4.472269 2.615367 45 H 3.434895 6.542755 7.560475 4.502698 4.901234 46 H 4.079079 4.878520 5.948190 3.091163 3.957297 47 H 5.858719 7.031501 7.511851 4.892365 7.172234 41 42 43 44 45 41 H 0.000000 42 H 4.453086 0.000000 43 H 3.070193 3.173822 0.000000 44 H 2.651473 3.816062 2.839701 0.000000 45 H 4.164827 2.458584 4.082172 2.716752 0.000000 46 H 2.726970 3.063523 3.852047 2.446255 1.783667 47 H 6.209552 2.493603 5.599631 5.856940 3.593621 46 47 46 H 0.000000 47 H 4.220801 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.899482 -0.049228 0.103016 2 15 0 -1.083617 -2.179704 0.783244 3 15 0 -5.446443 0.722412 -0.829279 4 8 0 -1.965743 -1.295587 -0.303316 5 8 0 -4.288521 -0.423073 -0.676899 6 8 0 0.282620 -2.192554 -0.044736 7 8 0 -2.258383 1.134200 -0.735195 8 8 0 -0.744595 -1.133759 1.966092 9 8 0 -6.386028 0.550398 0.447853 10 8 0 -6.370230 0.103977 -1.967026 11 8 0 4.780621 -3.643325 -0.975473 12 8 0 2.637425 -1.287314 -1.037596 13 8 0 -3.081428 0.137781 1.564159 14 8 0 -1.702391 -3.455314 1.169631 15 8 0 -4.825606 2.053827 -1.050571 16 8 0 3.282845 4.973951 0.381110 17 7 0 0.375647 1.800853 2.032720 18 7 0 3.978713 0.613012 -0.909541 19 7 0 2.110185 1.063647 0.655881 20 7 0 1.845380 3.379589 1.203035 21 7 0 4.733910 2.725037 -1.125623 22 6 0 1.498284 -2.720618 0.534528 23 6 0 3.994384 -0.826146 -0.996322 24 6 0 2.574399 -2.630471 -0.539389 25 6 0 3.991823 -2.972541 -0.002169 26 6 0 4.608573 -1.586539 0.186095 27 6 0 1.460174 2.144237 1.263787 28 6 0 3.183965 1.418663 -0.130594 29 6 0 2.959614 3.799839 0.436578 30 6 0 3.650000 2.706089 -0.261543 31 6 0 4.903926 1.485439 -1.488855 32 1 0 -2.939680 1.813044 -0.959677 33 1 0 -1.574451 -0.824440 2.396355 34 1 0 -6.280610 0.579450 -2.810415 35 1 0 -6.103376 1.119688 1.184305 36 1 0 4.388639 -4.513203 -1.151510 37 1 0 -0.080388 0.910881 1.887438 38 1 0 -0.221122 2.580184 2.269285 39 1 0 1.599766 0.223202 0.411752 40 1 0 1.343011 -3.763102 0.833655 41 1 0 1.761465 -2.126213 1.416748 42 1 0 4.512694 -1.086671 -1.926912 43 1 0 2.305293 -3.297726 -1.368551 44 1 0 3.947492 -3.547199 0.934674 45 1 0 5.699538 -1.621296 0.158804 46 1 0 4.284212 -1.131933 1.127743 47 1 0 5.658274 1.114758 -2.170665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1788377 0.0717944 0.0572903 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4122.7719794572 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66242408 A.U. after 12 cycles Convg = 0.4308D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006773209 RMS 0.001111884 Step number 34 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00365 0.00583 0.00709 0.00888 Eigenvalues --- 0.01194 0.01412 0.01823 0.01964 0.02310 Eigenvalues --- 0.02332 0.02441 0.02607 0.02743 0.03014 Eigenvalues --- 0.03055 0.03171 0.03347 0.03562 0.03711 Eigenvalues --- 0.03847 0.04357 0.04538 0.04811 0.04998 Eigenvalues --- 0.05276 0.05343 0.05462 0.05481 0.05558 Eigenvalues --- 0.05666 0.05786 0.05885 0.06085 0.06403 Eigenvalues --- 0.06831 0.07289 0.07355 0.07980 0.08434 Eigenvalues --- 0.09244 0.11408 0.11606 0.12033 0.12241 Eigenvalues --- 0.13769 0.14110 0.14206 0.14648 0.14699 Eigenvalues --- 0.15451 0.15574 0.15739 0.15975 0.16014 Eigenvalues --- 0.16033 0.16128 0.16258 0.16483 0.16749 Eigenvalues --- 0.17185 0.17859 0.18106 0.18578 0.20079 Eigenvalues --- 0.20410 0.20600 0.21065 0.21980 0.22008 Eigenvalues --- 0.22965 0.23697 0.24112 0.24228 0.24837 Eigenvalues --- 0.24955 0.25010 0.25056 0.25208 0.25417 Eigenvalues --- 0.27511 0.27544 0.28182 0.30243 0.33578 Eigenvalues --- 0.33923 0.34076 0.34267 0.34285 0.34312 Eigenvalues --- 0.34393 0.34487 0.35907 0.37404 0.38853 Eigenvalues --- 0.39625 0.40498 0.41704 0.44066 0.45069 Eigenvalues --- 0.48167 0.49597 0.51081 0.51573 0.54219 Eigenvalues --- 0.55441 0.55980 0.56490 0.58699 0.59636 Eigenvalues --- 0.60955 0.61277 0.61935 0.64896 0.67220 Eigenvalues --- 0.71419 0.73866 0.76821 0.77250 0.79626 Eigenvalues --- 0.80836 0.85614 0.91685 0.93797 0.95603 Eigenvalues --- 0.97795 0.98317 0.99580 0.99869 1.00076 Eigenvalues --- 1.00713 1.05732 1.10520 3.72933 31.76860 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.103 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.01717 0.52216 -0.49019 -0.13033 -0.02648 DIIS coeff's: 0.10767 Cosine: 0.914 > 0.620 Length: 0.781 GDIIS step was calculated using 6 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.02235843 RMS(Int)= 0.00015845 Iteration 2 RMS(Cart)= 0.00036903 RMS(Int)= 0.00002277 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04145 -0.00113 -0.00229 -0.00348 -0.00577 3.03568 R2 3.09215 -0.00027 -0.00272 -0.00423 -0.00695 3.08520 R3 2.99634 -0.00013 0.00095 -0.00103 -0.00008 2.99626 R4 2.80484 0.00078 0.00033 0.00205 0.00238 2.80722 R5 3.12829 0.00105 0.00124 0.00335 0.00459 3.13289 R6 3.01902 -0.00041 -0.00036 -0.00205 -0.00241 3.01661 R7 3.05182 -0.00078 0.00203 -0.00075 0.00129 3.05310 R8 2.77690 0.00020 -0.00026 0.00003 -0.00023 2.77668 R9 3.09139 0.00278 0.00565 0.00532 0.01097 3.10236 R10 3.01379 -0.00147 0.00126 -0.00130 -0.00004 3.01375 R11 3.00598 -0.00122 0.00009 -0.00288 -0.00278 3.00320 R12 2.80742 0.00151 -0.00220 -0.00003 -0.00222 2.80520 R13 2.73341 0.00026 0.00483 0.00087 0.00570 2.73911 R14 1.86633 0.00201 -0.00445 -0.00041 -0.00486 1.86147 R15 1.86065 0.00041 0.00117 0.00213 0.00331 1.86396 R16 1.83833 0.00055 -0.00030 0.00017 -0.00013 1.83819 R17 1.83742 -0.00028 -0.00015 -0.00106 -0.00121 1.83621 R18 2.68546 -0.00010 0.00060 0.00044 0.00104 2.68649 R19 1.83345 -0.00002 0.00004 0.00000 0.00005 1.83350 R20 2.70945 0.00136 0.00127 -0.00003 0.00125 2.71070 R21 2.70980 0.00140 0.00025 0.00053 0.00078 2.71058 R22 2.30368 0.00032 -0.00005 0.00023 0.00018 2.30386 R23 2.59476 -0.00134 0.00037 0.00018 0.00055 2.59531 R24 1.90958 0.00035 -0.00042 0.00071 0.00029 1.90987 R25 1.90802 0.00040 -0.00032 0.00017 -0.00015 1.90787 R26 2.72472 0.00083 -0.00002 -0.00048 -0.00049 2.72422 R27 2.59620 0.00071 -0.00036 0.00037 0.00004 2.59624 R28 2.64072 0.00003 -0.00012 -0.00062 -0.00072 2.64000 R29 2.64544 0.00065 -0.00103 0.00086 -0.00017 2.64527 R30 2.60315 0.00014 -0.00040 0.00120 0.00080 2.60395 R31 1.91458 0.00044 -0.00044 0.00037 -0.00007 1.91451 R32 2.44803 -0.00006 0.00001 -0.00003 -0.00002 2.44801 R33 2.67620 -0.00116 -0.00009 -0.00087 -0.00097 2.67523 R34 2.61975 -0.00076 -0.00029 -0.00071 -0.00103 2.61872 R35 2.46205 -0.00060 0.00023 0.00006 0.00029 2.46234 R36 2.87800 0.00061 0.00017 -0.00062 -0.00045 2.87755 R37 2.07040 0.00005 -0.00032 -0.00015 -0.00048 2.06992 R38 2.07086 -0.00002 -0.00061 -0.00024 -0.00085 2.07001 R39 2.89907 0.00022 -0.00032 0.00030 -0.00002 2.89906 R40 2.07226 0.00005 -0.00022 -0.00002 -0.00023 2.07203 R41 2.93651 -0.00004 -0.00198 -0.00034 -0.00232 2.93418 R42 2.07453 -0.00008 0.00008 -0.00021 -0.00013 2.07440 R43 2.88876 -0.00082 0.00035 -0.00008 0.00027 2.88903 R44 2.07859 0.00000 -0.00012 -0.00004 -0.00017 2.07842 R45 2.06332 -0.00004 -0.00004 -0.00010 -0.00014 2.06318 R46 2.06886 0.00003 -0.00000 0.00012 0.00012 2.06898 R47 2.59918 0.00070 0.00030 0.00032 0.00062 2.59980 R48 2.77751 -0.00006 -0.00018 -0.00042 -0.00060 2.77691 R49 2.04519 0.00015 -0.00024 -0.00006 -0.00031 2.04489 A1 1.76729 -0.00081 -0.00013 0.00050 0.00035 1.76764 A2 1.78231 0.00113 -0.00104 0.00528 0.00420 1.78651 A3 2.00118 0.00016 0.00128 0.00238 0.00365 2.00483 A4 1.83567 0.00017 0.00524 -0.00272 0.00252 1.83819 A5 1.97571 -0.00056 -0.00237 -0.00086 -0.00322 1.97249 A6 2.06682 -0.00008 -0.00229 -0.00383 -0.00612 2.06071 A7 1.69091 0.00295 -0.00060 -0.00450 -0.00512 1.68579 A8 1.82008 0.00151 0.00331 0.00039 0.00370 1.82378 A9 1.99524 -0.00201 -0.00093 0.00023 -0.00070 1.99454 A10 1.77755 -0.00004 0.00049 0.00382 0.00432 1.78187 A11 2.08219 -0.00192 -0.00039 -0.00072 -0.00112 2.08108 A12 2.04657 0.00036 -0.00126 0.00035 -0.00090 2.04567 A13 1.84097 -0.00015 -0.00556 0.00433 -0.00124 1.83972 A14 1.77772 0.00096 -0.00041 0.00443 0.00398 1.78171 A15 1.92369 -0.00021 0.00448 -0.00935 -0.00489 1.91880 A16 1.76063 -0.00027 -0.00083 -0.00285 -0.00370 1.75693 A17 2.05121 0.00057 0.00095 0.00630 0.00723 2.05844 A18 2.07668 -0.00080 0.00028 -0.00184 -0.00154 2.07514 A19 2.16159 0.00677 0.00769 -0.00207 0.00562 2.16721 A20 2.07748 0.00242 0.00319 -0.00565 -0.00246 2.07503 A21 2.11077 -0.00370 0.00173 -0.00016 0.00157 2.11235 A22 1.93291 -0.00073 0.00022 -0.00000 0.00022 1.93313 A23 1.92474 0.00064 -0.00592 0.00007 -0.00585 1.91888 A24 1.95189 0.00085 -0.00375 0.00400 0.00025 1.95214 A25 1.95709 -0.00047 0.00248 -0.00050 0.00198 1.95907 A26 1.89993 -0.00003 -0.00009 -0.00027 -0.00036 1.89957 A27 1.91014 -0.00035 0.00117 -0.00014 0.00105 1.91120 A28 2.09000 0.00008 -0.00207 0.00246 0.00038 2.09038 A29 1.98779 -0.00003 0.00037 -0.00245 -0.00210 1.98569 A30 2.03392 0.00019 -0.00058 -0.00133 -0.00193 2.03198 A31 2.24687 0.00404 0.00016 0.00248 0.00248 2.24935 A32 2.20310 -0.00358 0.00075 -0.00102 -0.00043 2.20267 A33 1.82549 -0.00047 -0.00008 0.00035 0.00021 1.82570 A34 1.99427 -0.00039 0.00050 -0.00022 0.00035 1.99462 A35 2.10718 0.00003 -0.00014 -0.00149 -0.00155 2.10563 A36 2.05887 0.00049 -0.00102 0.00072 -0.00024 2.05863 A37 2.14399 -0.00029 0.00007 -0.00008 -0.00003 2.14396 A38 1.83672 -0.00013 -0.00002 -0.00005 -0.00008 1.83664 A39 1.86486 0.00432 -0.00670 -0.00001 -0.00671 1.85816 A40 1.91516 -0.00216 -0.00025 -0.00109 -0.00136 1.91380 A41 1.90310 -0.00061 -0.00080 -0.00113 -0.00187 1.90123 A42 1.92728 -0.00225 0.00104 0.00212 0.00308 1.93037 A43 1.94537 0.00029 0.00476 -0.00035 0.00437 1.94974 A44 1.90747 0.00044 0.00182 0.00038 0.00214 1.90961 A45 1.88861 0.00259 0.00052 0.00045 0.00096 1.88957 A46 1.81488 -0.00009 -0.00045 -0.00033 -0.00076 1.81412 A47 1.92462 -0.00078 -0.00168 0.00032 -0.00137 1.92325 A48 2.04057 -0.00153 0.00115 -0.00057 0.00057 2.04115 A49 1.86852 -0.00079 0.00053 0.00013 0.00066 1.86918 A50 1.92526 0.00067 -0.00026 0.00004 -0.00023 1.92503 A51 1.90868 0.00276 -0.00168 0.00045 -0.00125 1.90743 A52 1.86107 -0.00061 -0.00119 0.00022 -0.00096 1.86011 A53 1.89408 -0.00024 0.00085 -0.00085 -0.00003 1.89405 A54 1.96894 -0.00128 0.00426 -0.00103 0.00323 1.97216 A55 1.90013 -0.00079 -0.00349 0.00082 -0.00269 1.89744 A56 1.92935 0.00025 0.00123 0.00036 0.00162 1.93097 A57 1.95350 -0.00020 -0.00062 0.00014 -0.00048 1.95303 A58 1.86333 -0.00119 -0.00043 0.00005 -0.00038 1.86295 A59 1.93811 0.00020 -0.00024 -0.00019 -0.00043 1.93768 A60 1.78340 0.00102 0.00058 -0.00058 -0.00001 1.78338 A61 1.95271 -0.00034 0.00053 0.00081 0.00133 1.95404 A62 1.96606 0.00053 0.00020 -0.00028 -0.00008 1.96598 A63 1.76496 -0.00013 -0.00075 0.00014 -0.00060 1.76437 A64 1.97854 -0.00002 -0.00021 0.00038 0.00016 1.97870 A65 1.91611 0.00016 0.00002 0.00037 0.00040 1.91651 A66 1.95108 -0.00073 -0.00017 -0.00019 -0.00036 1.95072 A67 1.94216 0.00080 0.00072 -0.00069 0.00003 1.94219 A68 1.90789 -0.00005 0.00035 -0.00003 0.00032 1.90821 A69 2.00081 -0.00040 -0.00031 0.00093 0.00063 2.00144 A70 2.09394 -0.00039 0.00061 -0.00136 -0.00075 2.09319 A71 2.18666 0.00078 -0.00012 0.00028 0.00015 2.18681 A72 2.24401 0.00122 0.00002 0.00152 0.00151 2.24552 A73 1.87435 -0.00041 0.00017 -0.00072 -0.00053 1.87382 A74 2.16482 -0.00081 -0.00018 -0.00080 -0.00100 2.16383 A75 2.11653 0.00010 -0.00012 -0.00007 -0.00018 2.11635 A76 2.17799 -0.00006 0.00000 -0.00028 -0.00027 2.17771 A77 1.98865 -0.00004 0.00013 0.00034 0.00046 1.98911 A78 1.91458 0.00033 -0.00013 0.00044 0.00030 1.91488 A79 2.28252 -0.00108 0.00038 -0.00081 -0.00044 2.28208 A80 2.08537 0.00075 -0.00026 0.00056 0.00031 2.08568 A81 1.97363 0.00067 0.00007 -0.00003 0.00008 1.97371 A82 2.10461 -0.00038 0.00006 0.00006 0.00011 2.10471 A83 2.20491 -0.00029 -0.00015 0.00001 -0.00016 2.20475 D1 -2.28648 0.00037 -0.00699 0.02934 0.02234 -2.26414 D2 2.10467 0.00010 -0.01224 0.03059 0.01837 2.12304 D3 -0.15311 -0.00077 -0.00931 0.02987 0.02056 -0.13255 D4 -2.90998 -0.00124 0.02719 -0.03270 -0.00554 -2.91552 D5 -1.05978 -0.00025 0.02741 -0.02763 -0.00018 -1.05995 D6 1.22226 -0.00062 0.02696 -0.03544 -0.00849 1.21377 D7 2.63786 -0.00029 0.00818 -0.00979 -0.00160 2.63626 D8 0.79872 0.00015 0.00717 -0.01132 -0.00417 0.79454 D9 -1.42927 0.00082 0.00741 -0.00481 0.00261 -1.42666 D10 -2.32819 -0.00251 0.01070 -0.03218 -0.02147 -2.34966 D11 -0.51081 -0.00141 0.01167 -0.02942 -0.01775 -0.52856 D12 1.74633 -0.00115 0.01202 -0.02849 -0.01648 1.72985 D13 3.00908 0.00202 -0.00109 0.00296 0.00187 3.01094 D14 1.15530 -0.00029 -0.00446 0.00299 -0.00147 1.15382 D15 -1.12884 0.00072 -0.00290 -0.00048 -0.00337 -1.13221 D16 1.09598 -0.00203 -0.00647 -0.02673 -0.03322 1.06276 D17 2.84749 0.00149 -0.00615 -0.03028 -0.03641 2.81108 D18 -1.12989 -0.00088 -0.00714 -0.02762 -0.03477 -1.16466 D19 -1.58688 -0.00102 -0.02400 0.03622 0.01223 -1.57466 D20 2.86434 -0.00101 -0.02125 0.03651 0.01522 2.87956 D21 0.64381 -0.00054 -0.02383 0.04104 0.01725 0.66105 D22 1.60918 -0.00127 -0.01543 -0.03829 -0.05375 1.55542 D23 -2.82951 -0.00036 -0.01780 -0.03331 -0.05108 -2.88059 D24 -0.54246 -0.00125 -0.01747 -0.03373 -0.05120 -0.59365 D25 -1.88545 0.00036 -0.01230 0.03841 0.02609 -1.85936 D26 2.50328 0.00033 -0.00605 0.03344 0.02739 2.53067 D27 0.23221 0.00037 -0.00679 0.02878 0.02201 0.25422 D28 3.10094 -0.00337 -0.01136 0.00208 -0.00928 3.09166 D29 1.01116 -0.00201 -0.00842 0.00014 -0.00831 1.00285 D30 -1.07751 -0.00087 -0.01001 0.00102 -0.00896 -1.08647 D31 -1.15500 0.00028 -0.00614 -0.00380 -0.00994 -1.16495 D32 -3.09277 -0.00018 -0.00629 -0.00321 -0.00949 -3.10226 D33 1.04113 -0.00017 -0.00610 -0.00277 -0.00888 1.03225 D34 -2.69919 -0.00006 0.00271 0.00122 0.00393 -2.69527 D35 -0.51819 -0.00054 0.00409 0.00060 0.00468 -0.51351 D36 1.54563 -0.00018 0.00271 0.00063 0.00334 1.54898 D37 2.24750 0.00038 -0.00281 -0.00216 -0.00496 2.24254 D38 0.11357 0.00070 -0.00626 -0.00131 -0.00755 0.10602 D39 -1.96510 0.00087 -0.00751 -0.00141 -0.00893 -1.97403 D40 -0.35643 0.00017 -0.00072 -0.00298 -0.00370 -0.36013 D41 2.84574 0.00033 -0.00364 -0.00046 -0.00409 2.84165 D42 -2.88158 -0.00029 0.00315 -0.00030 0.00284 -2.87874 D43 0.32060 -0.00013 0.00024 0.00222 0.00245 0.32304 D44 0.75804 0.00085 -0.00878 -0.00545 -0.01423 0.74381 D45 -1.28213 0.00002 -0.00930 -0.00500 -0.01432 -1.29645 D46 2.83232 0.00088 -0.01020 -0.00476 -0.01497 2.81734 D47 -2.53786 0.00072 -0.00233 0.01250 0.01018 -2.52767 D48 1.70516 -0.00011 -0.00285 0.01294 0.01009 1.71525 D49 -0.46358 0.00075 -0.00375 0.01318 0.00944 -0.45414 D50 -0.13192 -0.00016 0.00651 0.01467 0.02118 -0.11074 D51 3.00873 -0.00046 0.00525 0.01171 0.01697 3.02570 D52 3.13813 0.00027 0.00106 -0.00012 0.00093 3.13907 D53 -0.00439 -0.00003 -0.00020 -0.00308 -0.00328 -0.00767 D54 -3.01512 -0.00021 -0.00685 -0.00919 -0.01603 -3.03114 D55 0.13562 -0.00025 -0.00545 -0.01433 -0.01977 0.11585 D56 0.00228 0.00010 -0.00166 0.00545 0.00378 0.00606 D57 -3.13017 0.00006 -0.00027 0.00031 0.00004 -3.13013 D58 3.12450 0.00046 -0.00024 0.00353 0.00328 3.12778 D59 -0.08139 0.00023 0.00289 0.00079 0.00366 -0.07773 D60 0.50580 0.00006 0.00090 0.00521 0.00611 0.51191 D61 -2.70009 -0.00016 0.00403 0.00248 0.00649 -2.69360 D62 -3.07662 -0.00050 -0.00203 -0.00329 -0.00531 -3.08193 D63 0.06605 -0.00016 -0.00059 0.00012 -0.00046 0.06559 D64 -0.44254 -0.00025 -0.00283 -0.00562 -0.00848 -0.45102 D65 2.70013 0.00009 -0.00139 -0.00222 -0.00363 2.69650 D66 3.13456 -0.00036 -0.00179 -0.00691 -0.00870 3.12586 D67 0.06045 -0.00013 -0.00503 -0.00412 -0.00916 0.05129 D68 3.11871 0.00011 0.00583 0.00417 0.01000 3.12871 D69 -0.01788 -0.00010 0.00435 0.00586 0.01022 -0.00766 D70 -0.00367 0.00011 -0.00281 0.00320 0.00039 -0.00328 D71 -3.10347 -0.00019 -0.00256 -0.00236 -0.00492 -3.10839 D72 0.00081 -0.00013 0.00275 -0.00536 -0.00260 -0.00179 D73 3.13263 -0.00009 0.00126 0.00013 0.00140 3.13403 D74 0.92943 0.00186 0.00683 -0.00251 0.00432 0.93374 D75 2.99734 0.00214 0.00689 -0.00257 0.00431 3.00164 D76 -1.13739 0.00101 0.00890 -0.00222 0.00663 -1.13076 D77 3.01138 0.00058 0.00303 -0.00264 0.00039 3.01177 D78 -1.20390 0.00086 0.00309 -0.00271 0.00038 -1.20352 D79 0.94456 -0.00026 0.00509 -0.00236 0.00270 0.94727 D80 -1.14809 -0.00023 0.00916 -0.00094 0.00827 -1.13982 D81 0.91982 0.00005 0.00922 -0.00100 0.00826 0.92808 D82 3.06828 -0.00107 0.01122 -0.00065 0.01059 3.07887 D83 0.70744 0.00020 -0.00078 0.00064 -0.00014 0.70730 D84 2.79840 -0.00075 -0.00155 0.00069 -0.00086 2.79754 D85 -1.34561 -0.00071 -0.00123 0.00120 -0.00004 -1.34565 D86 2.78757 0.00252 0.00020 0.00065 0.00084 2.78842 D87 -1.40466 0.00156 -0.00057 0.00070 0.00013 -1.40453 D88 0.73453 0.00161 -0.00025 0.00120 0.00095 0.73547 D89 -1.35594 0.00084 0.00156 0.00043 0.00198 -1.35396 D90 0.73501 -0.00012 0.00079 0.00048 0.00127 0.73628 D91 2.87419 -0.00007 0.00111 0.00098 0.00209 2.87628 D92 -1.65290 0.00050 0.00633 0.00178 0.00811 -1.64479 D93 0.33479 -0.00040 0.00588 0.00158 0.00746 0.34225 D94 2.44217 0.00066 0.00671 0.00130 0.00801 2.45018 D95 2.53478 -0.00174 0.00668 0.00169 0.00838 2.54316 D96 -1.76071 -0.00265 0.00624 0.00149 0.00774 -1.75298 D97 0.34667 -0.00159 0.00707 0.00121 0.00828 0.35495 D98 0.40267 -0.00000 0.00731 0.00109 0.00839 0.41106 D99 2.39036 -0.00091 0.00687 0.00089 0.00774 2.39810 D100 -1.78545 0.00015 0.00770 0.00061 0.00829 -1.77715 D101 1.43484 -0.00036 -0.00428 -0.00140 -0.00568 1.42915 D102 -0.67560 0.00008 -0.00351 -0.00185 -0.00536 -0.68096 D103 -2.81437 0.00009 -0.00435 -0.00118 -0.00553 -2.81991 D104 -0.61846 -0.00012 -0.00367 -0.00131 -0.00499 -0.62345 D105 -2.72890 0.00031 -0.00290 -0.00176 -0.00467 -2.73357 D106 1.41552 0.00033 -0.00375 -0.00109 -0.00484 1.41067 D107 -2.71655 -0.00060 -0.00474 -0.00179 -0.00653 -2.72309 D108 1.45619 -0.00016 -0.00398 -0.00223 -0.00621 1.44998 D109 -0.68258 -0.00015 -0.00482 -0.00156 -0.00638 -0.68896 D110 0.00514 -0.00005 0.00186 0.00007 0.00192 0.00707 D111 3.11039 0.00016 0.00166 0.00487 0.00652 3.11691 D112 -3.13733 -0.00032 0.00068 -0.00272 -0.00204 -3.13937 D113 -0.03209 -0.00012 0.00048 0.00208 0.00256 -0.02953 D114 -0.03577 0.00032 -0.00394 0.00298 -0.00096 -0.03672 D115 -3.13216 0.00002 -0.00367 -0.00302 -0.00669 -3.13885 D116 3.10062 0.00054 -0.00241 0.00122 -0.00119 3.09943 D117 0.00423 0.00023 -0.00214 -0.00479 -0.00692 -0.00270 Item Value Threshold Converged? Maximum Force 0.006773 0.002500 NO RMS Force 0.001112 0.001667 YES Maximum Displacement 0.114084 0.010000 NO RMS Displacement 0.022398 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884575 0.000000 3 P 2.819653 5.479176 0.000000 4 O 1.606414 1.657851 4.058185 0.000000 5 O 1.632615 3.926039 1.641697 2.504364 0.000000 6 O 3.842910 1.596322 6.475677 2.429825 4.931985 7 O 1.585552 3.845268 3.216764 2.486952 2.558773 8 O 3.067758 1.615633 5.790778 2.588351 4.485050 9 O 3.545498 5.956780 1.594807 4.841188 2.574851 10 O 4.047763 6.379659 1.589223 4.920672 2.512609 11 O 8.547274 6.293763 11.111073 7.160178 9.604967 12 O 5.790871 4.233131 8.338831 4.647389 6.979184 13 O 1.485515 3.167526 3.406062 2.606610 2.601657 14 O 3.759940 1.469353 5.934335 2.628820 4.368178 15 O 3.076648 5.943296 1.484446 4.463395 2.561429 16 O 7.982608 8.384418 9.826492 8.188716 9.375512 17 N 4.266520 4.424637 6.634409 4.538020 5.874753 18 N 6.995705 6.020925 9.450756 6.260741 8.339488 19 N 5.182343 4.551809 7.744427 4.799334 6.719564 20 N 5.972929 6.292982 8.064777 6.204127 7.478191 21 N 8.219108 7.837199 10.403213 7.835969 9.567713 22 C 5.174276 2.652284 7.875763 3.838091 6.337061 23 C 7.031957 5.545919 9.581197 6.006016 8.293682 24 C 6.088608 3.912136 8.696504 4.727063 7.194895 25 C 7.496913 5.199381 10.174123 6.189774 8.679946 26 C 7.680050 5.755686 10.383745 6.592371 9.013538 27 C 5.040468 5.037847 7.400436 5.095383 6.613007 28 C 6.274957 5.651223 8.715278 5.809592 7.723396 29 C 7.030250 7.220140 9.078781 7.108811 8.477120 30 C 7.123426 6.875515 9.356509 6.877243 8.549949 31 C 8.116328 7.372347 10.419668 7.487251 9.422525 32 H 2.142780 4.745787 2.737149 3.321444 2.625612 33 H 2.752020 2.161096 5.261556 2.755157 4.106802 34 H 4.505055 6.884400 2.153846 5.328387 3.082402 35 H 3.535117 5.962389 2.155068 4.970336 3.000442 36 H 8.638957 6.258455 11.134465 7.163213 9.580531 37 H 3.515771 3.438068 6.072763 3.650132 5.146380 38 H 4.369066 5.062290 6.414481 4.972162 5.894361 39 H 4.536969 3.617479 7.201727 3.934619 6.035303 40 H 5.689727 2.896651 8.299867 4.279765 6.704820 41 H 5.285854 2.920596 8.082959 4.189493 6.626565 42 H 7.755292 6.308641 10.184883 6.664816 8.900446 43 H 6.295136 4.152521 8.726503 4.812437 7.191499 44 H 7.755289 5.227655 10.482003 6.451509 8.954183 45 H 8.757583 6.836494 11.450089 7.679023 10.093231 46 H 7.360372 5.482938 10.124685 6.411735 8.797871 47 H 8.935216 8.058253 11.209452 8.193275 10.171380 6 7 8 9 10 6 O 0.000000 7 O 4.264019 0.000000 8 O 2.497836 3.868900 0.000000 9 O 7.214302 4.323770 6.076044 0.000000 10 O 7.299327 4.426290 6.987927 2.450938 0.000000 11 O 4.813558 8.529437 6.758401 11.994222 11.792018 12 O 2.705848 5.496092 4.535484 9.321766 9.172485 13 O 4.407881 2.633884 2.714964 3.489157 4.816062 14 O 2.645465 5.005815 2.634410 6.172728 6.629602 15 O 6.724426 2.741441 6.019933 2.639219 2.647491 16 O 7.771160 6.852875 7.493955 10.665049 11.114172 17 N 4.502744 3.928634 3.152157 7.097936 8.083553 18 N 4.714606 6.293957 5.810042 10.465136 10.446490 19 N 3.793910 4.625097 3.843899 8.534858 8.968874 20 N 5.911648 5.088623 5.267668 8.767188 9.442980 21 N 6.710245 7.201192 7.388849 11.452628 11.471730 22 C 1.449474 5.559740 3.105155 8.527495 8.731912 23 C 4.063706 6.587138 5.609665 10.571261 10.468047 24 C 2.381347 6.153627 4.428111 9.545312 9.460546 25 C 3.789755 7.545254 5.466303 10.962355 10.987965 26 C 4.371337 7.480100 5.676804 11.208532 11.331401 27 C 4.674801 4.378907 4.021774 8.078252 8.762072 28 C 4.624641 5.514201 5.142429 9.642376 9.852252 29 C 6.570901 5.997655 6.364462 9.921614 10.364285 30 C 5.938166 6.155063 6.255557 10.307241 10.528190 31 C 6.071790 7.234212 7.130229 11.502237 11.396214 32 H 5.238783 0.985045 4.726066 3.922333 3.973387 33 H 3.355917 3.749735 0.986363 5.347606 6.538734 34 H 7.637351 4.569383 7.520671 3.262941 0.971680 35 H 7.246883 4.264321 5.820071 0.972730 3.323483 36 H 4.846602 8.752567 6.907601 11.991303 11.719443 37 H 3.676833 3.473156 2.158791 6.513911 7.477562 38 H 5.325409 3.948275 3.769252 6.788369 7.930187 39 H 2.783362 4.167775 3.130306 8.005995 8.352891 40 H 2.090148 6.300989 3.542154 8.839329 9.063963 41 H 2.081154 5.637855 2.761249 8.629753 9.098471 42 H 4.755072 7.246022 6.552529 11.266930 10.955827 43 H 2.647005 6.401969 5.008580 9.643539 9.316333 44 H 4.034104 7.991516 5.402571 11.129491 11.330336 45 H 5.447872 8.505199 6.728392 12.288647 12.392640 46 H 4.299112 7.214245 5.116816 10.837743 11.189222 47 H 6.652634 8.068998 7.957436 12.345095 12.097364 11 12 13 14 15 11 O 0.000000 12 O 3.179454 0.000000 13 O 9.104443 6.456922 0.000000 14 O 6.829632 5.323122 3.873567 0.000000 15 O 11.169474 8.191883 3.680119 6.697681 0.000000 16 O 8.853499 6.450024 8.099164 9.821222 8.793095 17 N 7.629319 4.911426 3.906601 5.725013 6.126973 18 N 4.327420 2.330657 7.517436 7.286479 8.958875 19 N 5.656237 2.947359 5.378850 5.934433 7.260945 20 N 7.922959 5.236037 5.931712 7.699640 7.223706 21 N 6.369508 4.525068 8.676180 9.206688 9.618646 22 C 3.732404 2.412279 5.516362 3.347340 8.096014 23 C 2.920453 1.434438 7.606564 6.633980 9.301830 24 C 2.465478 1.434378 6.654112 4.672770 8.781036 25 C 1.421631 2.395648 7.911375 5.835260 10.220584 26 C 2.368590 2.339124 8.031846 6.656223 10.218710 27 C 7.043475 4.297385 5.003542 6.432589 6.760241 28 C 5.375183 2.904624 6.637401 7.018878 8.129177 29 C 7.794741 5.303955 7.173410 8.651217 8.169145 30 C 6.490249 4.189649 7.450716 8.280771 8.579521 31 C 5.151771 3.607633 8.671270 8.660663 9.787316 32 H 9.471044 6.408483 3.025916 5.813728 1.900857 33 H 7.743179 5.453957 1.974722 2.914601 5.542411 34 H 11.956162 9.286242 5.427628 7.249818 2.718071 35 H 12.025968 9.297491 3.135668 6.275296 2.758098 36 H 0.970245 3.671458 9.228057 6.604540 11.313250 37 H 7.257694 4.564605 3.159992 4.719880 5.767653 38 H 8.624313 5.837946 3.863716 6.316447 5.781241 39 H 5.197281 2.340061 4.845698 4.997820 6.881655 40 H 3.896739 3.363155 5.957397 3.078413 8.690400 41 H 4.150712 2.736042 5.376286 3.727730 8.207533 42 H 2.733725 2.084644 8.460946 7.330212 9.903244 43 H 2.531991 2.064650 7.028160 4.727175 8.907418 44 H 2.086255 3.274626 8.001471 5.666829 10.624027 45 H 2.495355 3.304343 9.097630 7.694263 11.246033 46 H 3.314295 2.724831 7.525924 6.425018 9.937422 47 H 4.976285 4.021017 9.570048 9.278588 10.612542 16 17 18 19 20 16 O 0.000000 17 N 4.608836 0.000000 18 N 4.600463 4.803057 0.000000 19 N 4.091205 2.334687 2.480216 0.000000 20 N 2.298170 2.310782 4.083106 2.394391 0.000000 21 N 3.070051 5.461003 2.253230 3.580266 3.766513 22 C 7.896269 4.893709 4.394887 3.832055 6.143806 23 C 6.004559 5.405654 1.441596 3.142187 5.212539 24 C 7.692978 5.579819 3.554610 3.912740 6.301348 25 C 7.995981 6.335969 3.698372 4.509779 6.824047 26 C 6.707857 5.737387 2.536981 3.681143 5.787477 27 C 3.479371 1.373378 3.663129 1.399819 1.295432 28 C 3.593503 3.566586 1.373868 1.377951 2.723719 29 C 1.219151 3.635382 3.606261 2.872936 1.415671 30 C 2.385208 4.099418 2.215462 2.431134 2.419422 31 C 4.276262 5.745997 1.397030 3.547789 4.492741 32 H 7.146074 4.529522 7.062836 5.404032 5.523153 33 H 7.820922 3.290715 6.620938 4.490632 5.543489 34 H 11.055706 8.385875 10.463512 9.132782 9.539102 35 H 10.197367 6.582926 10.294852 8.222816 8.275374 36 H 9.677646 8.141201 5.147836 6.296363 8.627726 37 H 5.485698 1.010659 4.942701 2.519599 3.204688 38 H 4.642878 1.009601 5.623192 3.214546 2.456761 39 H 5.039537 2.572599 2.751985 1.013113 3.261823 40 H 8.957358 5.769787 5.395295 4.886405 7.166277 41 H 7.329653 4.205943 4.215528 3.290871 5.507085 42 H 6.598258 6.416442 2.051778 4.133160 6.070356 43 H 8.508412 6.424755 4.282366 4.811977 7.166616 44 H 8.581737 6.543964 4.552526 4.985816 7.264860 45 H 7.042619 6.610820 3.016078 4.518938 6.416009 46 H 6.250831 4.982248 2.700934 3.137422 5.149996 47 H 5.199430 6.786717 2.159009 4.537260 5.571577 21 22 23 24 25 21 N 0.000000 22 C 6.543961 0.000000 23 C 3.629897 3.485867 0.000000 24 C 5.804285 1.522734 2.342845 0.000000 25 C 5.859574 2.564569 2.364971 1.552704 0.000000 26 C 4.517690 3.325472 1.534115 2.397881 1.528809 27 C 4.093866 4.916788 4.514651 5.226194 5.857695 28 C 2.258162 4.513846 2.540074 4.115454 4.472314 29 C 2.595842 6.678847 4.953429 6.515775 6.873756 30 C 1.385766 5.887443 3.625345 5.451273 5.702330 31 C 1.303013 5.773539 2.531601 4.823802 4.788170 32 H 7.761918 6.544428 7.452447 7.116855 8.507665 33 H 8.044833 4.072971 6.526115 5.399980 6.451782 34 H 11.380071 9.085581 10.539337 9.678910 11.218794 35 H 11.190136 8.494587 10.484036 9.561487 10.918624 36 H 7.247627 3.804480 3.711167 2.688674 1.962940 37 H 5.963850 4.184895 5.291719 5.052602 5.946070 38 H 6.006280 5.835151 6.330283 6.548395 7.341159 39 H 4.295151 2.943332 2.973395 3.163378 4.018581 40 H 7.576048 1.095356 4.360287 2.166177 2.892368 41 H 6.226327 1.095403 3.533391 2.180082 2.785501 42 H 3.898852 4.220613 1.096470 2.842334 2.742651 43 H 6.499025 2.143920 3.022046 1.097727 2.194838 44 H 6.658248 2.621407 3.337648 2.213084 1.099854 45 H 4.646492 4.355888 2.207793 3.357120 2.183406 46 H 4.503594 3.253835 2.165774 2.816031 2.179651 47 H 2.130536 6.267689 2.811375 5.118370 4.915448 26 27 28 29 30 26 C 0.000000 27 C 5.010398 0.000000 28 C 3.349125 2.333401 0.000000 29 C 5.651164 2.381448 2.458273 0.000000 30 C 4.432607 2.727011 1.375756 1.469477 0.000000 31 C 3.515441 4.457755 2.192516 3.583194 2.137045 32 H 8.397417 4.993393 6.233915 6.419633 6.723463 33 H 6.629211 4.390486 5.833836 6.759960 6.838027 34 H 11.510438 8.939412 9.907603 10.360770 10.509237 35 H 11.067956 7.638430 9.375148 9.490511 9.984104 36 H 3.225661 7.671342 6.141557 8.587927 7.314778 37 H 5.587039 2.070253 3.873702 4.437950 4.665795 38 H 6.720221 2.005812 4.324293 3.866210 4.625056 39 H 3.523875 2.105130 2.057625 3.825419 3.289182 40 H 3.976025 5.919876 5.578997 7.740017 6.951755 41 H 3.149164 4.278742 4.114243 6.119776 5.447606 42 H 2.173179 5.472359 3.356256 5.643892 4.229203 43 H 3.265879 6.101600 4.954075 7.349869 6.250015 44 H 2.200359 6.238577 5.146813 7.447088 6.387534 45 H 1.091788 5.789051 3.965915 6.095905 4.821007 46 H 1.094858 4.343328 3.061992 5.172243 4.148222 47 H 3.734813 5.520940 3.221017 4.613208 3.194747 31 32 33 34 35 31 C 0.000000 32 H 7.902148 0.000000 33 H 7.896773 4.474141 0.000000 34 H 11.325330 4.025657 7.143260 0.000000 35 H 11.319667 3.862686 5.010651 4.051069 0.000000 36 H 6.028885 9.700078 7.877427 11.908340 12.083014 37 H 6.050552 4.199102 2.342016 7.845402 6.069495 38 H 6.448086 4.349546 3.660255 8.225939 6.181169 39 H 4.016834 5.047844 3.882975 8.554918 7.775033 40 H 6.752398 7.274476 4.434759 9.483988 8.851743 41 H 5.594255 6.609473 3.730499 9.486607 8.472809 42 H 2.636132 8.079064 7.472416 10.957668 11.245873 43 H 5.447582 7.339947 5.938439 9.498101 9.769167 44 H 5.670522 8.970389 6.364595 11.646046 11.053214 45 H 3.611535 9.404557 7.672810 12.547715 12.136841 46 H 3.759332 8.124706 6.025906 11.426106 10.612204 47 H 1.082107 8.743001 8.769080 11.990456 12.214507 36 37 38 39 40 36 H 0.000000 37 H 7.667465 0.000000 38 H 9.133649 1.717227 0.000000 39 H 5.719690 2.341761 3.508932 0.000000 40 H 3.727485 4.993669 6.684429 4.010506 0.000000 41 H 4.395950 3.578135 5.173774 2.550389 1.788098 42 H 3.513299 6.301020 7.312348 3.961571 4.986638 43 H 2.428317 5.831217 7.355676 4.006375 2.448800 44 H 2.337669 6.100752 7.550192 4.482968 2.621698 45 H 3.434513 6.551270 7.571329 4.508153 4.900548 46 H 4.079419 4.887777 5.961992 3.097190 3.949585 47 H 5.854515 7.034983 7.511248 4.894436 7.171104 41 42 43 44 45 41 H 0.000000 42 H 4.452751 0.000000 43 H 3.070487 3.181771 0.000000 44 H 2.670260 3.814043 2.837573 0.000000 45 H 4.166167 2.458780 4.086380 2.714108 0.000000 46 H 2.722958 3.063743 3.850707 2.448041 1.783859 47 H 6.203786 2.491383 5.604593 5.854839 3.593753 46 47 46 H 0.000000 47 H 4.222136 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.905163 -0.028666 0.099138 2 15 0 -1.087183 -2.155610 0.800444 3 15 0 -5.459922 0.711478 -0.836726 4 8 0 -1.957093 -1.264481 -0.293913 5 8 0 -4.284173 -0.423586 -0.680479 6 8 0 0.278873 -2.176784 -0.025201 7 8 0 -2.276291 1.161446 -0.738793 8 8 0 -0.747793 -1.116078 1.989754 9 8 0 -6.386963 0.541161 0.449741 10 8 0 -6.390664 0.074463 -1.956351 11 8 0 4.751988 -3.664176 -0.999491 12 8 0 2.631536 -1.295277 -1.029955 13 8 0 -3.099491 0.170189 1.558400 14 8 0 -1.716368 -3.428146 1.179620 15 8 0 -4.849540 2.042035 -1.082963 16 8 0 3.316624 4.965614 0.360981 17 7 0 0.409043 1.815439 2.053239 18 7 0 3.989858 0.594575 -0.905919 19 7 0 2.129221 1.062403 0.665907 20 7 0 1.873135 3.383586 1.194714 21 7 0 4.746127 2.703686 -1.144147 22 6 0 1.493719 -2.714933 0.554040 23 6 0 3.992786 -0.844132 -0.997100 24 6 0 2.559840 -2.637970 -0.530479 25 6 0 3.979418 -2.994117 -0.011974 26 6 0 4.609064 -1.614012 0.178056 27 6 0 1.486935 2.149381 1.270423 28 6 0 3.198788 1.407928 -0.131206 29 6 0 2.986349 3.793652 0.422234 30 6 0 3.666955 2.693573 -0.274877 31 6 0 4.911650 1.460851 -1.498842 32 1 0 -2.964219 1.827629 -0.969595 33 1 0 -1.583545 -0.781321 2.392704 34 1 0 -6.298355 0.525654 -2.811960 35 1 0 -6.076577 1.084914 1.194185 36 1 0 4.356202 -4.533397 -1.170327 37 1 0 -0.052572 0.926471 1.918776 38 1 0 -0.183852 2.599026 2.285102 39 1 0 1.612699 0.223378 0.430026 40 1 0 1.327851 -3.753996 0.858408 41 1 0 1.764205 -2.117336 1.431321 42 1 0 4.501268 -1.106803 -1.932352 43 1 0 2.271465 -3.302032 -1.355625 44 1 0 3.942668 -3.574896 0.921313 45 1 0 5.699392 -1.658078 0.142784 46 1 0 4.295045 -1.160840 1.123964 47 1 0 5.662468 1.083400 -2.180574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1789478 0.0714804 0.0571807 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4120.2098632741 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66266192 A.U. after 11 cycles Convg = 0.7445D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005573392 RMS 0.001074060 Step number 35 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00375 0.00570 0.00642 0.00752 Eigenvalues --- 0.01177 0.01394 0.01807 0.01955 0.02308 Eigenvalues --- 0.02332 0.02426 0.02609 0.02736 0.02994 Eigenvalues --- 0.03055 0.03139 0.03310 0.03550 0.03687 Eigenvalues --- 0.03759 0.04330 0.04520 0.04806 0.04989 Eigenvalues --- 0.05266 0.05343 0.05461 0.05491 0.05558 Eigenvalues --- 0.05671 0.05803 0.05874 0.06093 0.06397 Eigenvalues --- 0.06826 0.07262 0.07363 0.07971 0.08435 Eigenvalues --- 0.09233 0.11465 0.11613 0.12098 0.12331 Eigenvalues --- 0.13760 0.14133 0.14240 0.14644 0.14682 Eigenvalues --- 0.15453 0.15511 0.15669 0.15976 0.16015 Eigenvalues --- 0.16032 0.16111 0.16278 0.16456 0.17054 Eigenvalues --- 0.17126 0.17780 0.18145 0.18591 0.20051 Eigenvalues --- 0.20372 0.20642 0.21518 0.21942 0.22069 Eigenvalues --- 0.23289 0.23704 0.23900 0.24210 0.24937 Eigenvalues --- 0.25011 0.25014 0.25072 0.25397 0.26032 Eigenvalues --- 0.27522 0.27842 0.28378 0.31947 0.33913 Eigenvalues --- 0.34062 0.34257 0.34277 0.34303 0.34379 Eigenvalues --- 0.34486 0.35275 0.37175 0.38410 0.39619 Eigenvalues --- 0.40477 0.41699 0.42673 0.44070 0.45051 Eigenvalues --- 0.48164 0.50724 0.51106 0.51609 0.54181 Eigenvalues --- 0.55603 0.56393 0.56497 0.58724 0.59667 Eigenvalues --- 0.60967 0.61296 0.61935 0.64883 0.67227 Eigenvalues --- 0.73532 0.76623 0.76814 0.78195 0.80796 Eigenvalues --- 0.84377 0.85044 0.91582 0.93799 0.95606 Eigenvalues --- 0.97853 0.98327 0.99608 1.00062 1.00303 Eigenvalues --- 1.00988 1.09228 1.14724 3.74573 31.48647 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.241 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.55323 -0.11749 -0.61820 0.21334 -0.08207 DIIS coeff's: 0.09440 -0.04319 Cosine: 0.955 > 0.560 Length: 1.037 GDIIS step was calculated using 7 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.06897691 RMS(Int)= 0.00141492 Iteration 2 RMS(Cart)= 0.00390472 RMS(Int)= 0.00003262 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00003208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03568 -0.00083 -0.00611 -0.00179 -0.00790 3.02778 R2 3.08520 0.00141 -0.00632 -0.00236 -0.00868 3.07651 R3 2.99626 -0.00000 -0.00130 -0.00002 -0.00132 2.99494 R4 2.80722 0.00046 0.00280 0.00205 0.00484 2.81206 R5 3.13289 -0.00070 0.00547 0.00349 0.00896 3.14184 R6 3.01661 0.00042 -0.00198 -0.00106 -0.00304 3.01357 R7 3.05310 -0.00103 0.00108 -0.00074 0.00035 3.05345 R8 2.77668 0.00035 -0.00022 0.00015 -0.00008 2.77660 R9 3.10236 0.00058 0.01002 0.00472 0.01474 3.11709 R10 3.01375 -0.00187 -0.00003 -0.00138 -0.00141 3.01234 R11 3.00320 -0.00065 -0.00313 -0.00161 -0.00475 2.99845 R12 2.80520 0.00251 -0.00216 0.00072 -0.00143 2.80376 R13 2.73911 -0.00079 0.00558 0.00004 0.00562 2.74473 R14 1.86147 0.00403 -0.00498 0.00173 -0.00325 1.85822 R15 1.86396 -0.00019 0.00361 0.00207 0.00568 1.86963 R16 1.83819 0.00088 -0.00035 0.00093 0.00059 1.83878 R17 1.83621 0.00032 -0.00118 0.00013 -0.00105 1.83516 R18 2.68649 -0.00037 0.00118 -0.00064 0.00054 2.68704 R19 1.83350 -0.00005 0.00005 -0.00003 0.00002 1.83352 R20 2.71070 0.00111 0.00155 -0.00030 0.00125 2.71195 R21 2.71058 0.00121 0.00043 0.00002 0.00044 2.71103 R22 2.30386 0.00025 0.00013 0.00003 0.00016 2.30402 R23 2.59531 -0.00138 0.00080 0.00016 0.00096 2.59627 R24 1.90987 0.00032 0.00001 0.00056 0.00056 1.91043 R25 1.90787 0.00058 -0.00034 0.00070 0.00036 1.90823 R26 2.72422 0.00077 -0.00116 0.00060 -0.00057 2.72366 R27 2.59624 0.00038 -0.00040 0.00007 -0.00030 2.59594 R28 2.64000 0.00020 -0.00074 0.00005 -0.00065 2.63935 R29 2.64527 0.00056 -0.00037 0.00061 0.00024 2.64552 R30 2.60395 -0.00024 0.00050 0.00029 0.00081 2.60476 R31 1.91451 0.00051 -0.00019 0.00044 0.00024 1.91475 R32 2.44801 -0.00008 -0.00019 -0.00006 -0.00026 2.44775 R33 2.67523 -0.00077 -0.00057 -0.00013 -0.00072 2.67451 R34 2.61872 -0.00042 -0.00087 -0.00014 -0.00106 2.61766 R35 2.46234 -0.00059 0.00034 0.00007 0.00040 2.46273 R36 2.87755 0.00086 -0.00037 -0.00023 -0.00061 2.87694 R37 2.06992 0.00012 -0.00051 0.00013 -0.00038 2.06954 R38 2.07001 0.00014 -0.00080 0.00021 -0.00059 2.06942 R39 2.89906 0.00022 -0.00017 0.00044 0.00028 2.89933 R40 2.07203 0.00006 -0.00030 -0.00004 -0.00034 2.07169 R41 2.93418 0.00026 -0.00253 0.00116 -0.00138 2.93280 R42 2.07440 -0.00008 -0.00008 -0.00009 -0.00017 2.07423 R43 2.88903 -0.00096 0.00009 0.00055 0.00064 2.88967 R44 2.07842 0.00003 -0.00014 -0.00004 -0.00018 2.07824 R45 2.06318 0.00001 -0.00008 0.00003 -0.00005 2.06313 R46 2.06898 0.00001 0.00010 -0.00004 0.00007 2.06905 R47 2.59980 0.00041 0.00044 -0.00018 0.00026 2.60006 R48 2.77691 0.00017 -0.00079 0.00057 -0.00022 2.77668 R49 2.04489 0.00026 -0.00043 0.00035 -0.00008 2.04481 A1 1.76764 0.00049 0.00112 0.00623 0.00732 1.77496 A2 1.78651 0.00044 0.00486 0.00027 0.00510 1.79162 A3 2.00483 -0.00172 -0.00147 -0.00121 -0.00266 2.00217 A4 1.83819 0.00023 0.00356 -0.00047 0.00305 1.84124 A5 1.97249 -0.00006 -0.00158 -0.00199 -0.00357 1.96892 A6 2.06071 0.00072 -0.00494 -0.00154 -0.00647 2.05424 A7 1.68579 0.00424 -0.00391 -0.00023 -0.00413 1.68167 A8 1.82378 -0.00120 -0.00192 -0.00179 -0.00369 1.82010 A9 1.99454 -0.00144 0.00044 -0.00030 0.00012 1.99466 A10 1.78187 0.00050 0.00703 0.00349 0.01050 1.79237 A11 2.08108 -0.00199 -0.00045 -0.00179 -0.00226 2.07881 A12 2.04567 0.00057 -0.00136 0.00062 -0.00076 2.04491 A13 1.83972 -0.00044 0.00113 -0.00096 0.00020 1.83992 A14 1.78171 0.00062 0.00319 0.00243 0.00563 1.78734 A15 1.91880 0.00038 -0.00524 -0.00478 -0.01001 1.90880 A16 1.75693 -0.00008 -0.00456 -0.00273 -0.00727 1.74966 A17 2.05844 0.00004 0.00611 0.00498 0.01111 2.06955 A18 2.07514 -0.00049 -0.00060 0.00084 0.00025 2.07539 A19 2.16721 0.00168 -0.00616 -0.00059 -0.00675 2.16046 A20 2.07503 0.00271 -0.00603 -0.00195 -0.00798 2.06705 A21 2.11235 -0.00408 0.00187 0.00067 0.00254 2.11488 A22 1.93313 -0.00049 -0.00004 0.00034 0.00030 1.93343 A23 1.91888 0.00099 -0.00655 -0.00309 -0.00964 1.90924 A24 1.95214 0.00093 -0.00074 0.00326 0.00252 1.95466 A25 1.95907 -0.00065 0.00368 -0.00253 0.00115 1.96022 A26 1.89957 -0.00002 -0.00028 -0.00018 -0.00046 1.89911 A27 1.91120 -0.00050 0.00013 0.00147 0.00158 1.91278 A28 2.09038 -0.00026 -0.00174 0.00179 0.00000 2.09038 A29 1.98569 0.00015 -0.00251 0.00038 -0.00217 1.98351 A30 2.03198 0.00033 -0.00201 0.00054 -0.00153 2.03045 A31 2.24935 0.00340 0.00105 0.00058 0.00134 2.25068 A32 2.20267 -0.00304 0.00084 0.00075 0.00129 2.20396 A33 1.82570 -0.00037 0.00045 -0.00035 -0.00001 1.82569 A34 1.99462 -0.00047 -0.00008 -0.00025 -0.00033 1.99430 A35 2.10563 0.00010 -0.00190 -0.00053 -0.00243 2.10320 A36 2.05863 0.00046 -0.00116 0.00088 -0.00030 2.05833 A37 2.14396 -0.00038 0.00012 -0.00044 -0.00037 2.14359 A38 1.83664 -0.00015 0.00010 -0.00026 -0.00017 1.83647 A39 1.85816 0.00557 -0.00664 0.00086 -0.00578 1.85238 A40 1.91380 -0.00246 -0.00164 0.00034 -0.00131 1.91249 A41 1.90123 -0.00091 -0.00109 0.00038 -0.00069 1.90054 A42 1.93037 -0.00257 0.00186 0.00036 0.00218 1.93255 A43 1.94974 -0.00018 0.00491 -0.00106 0.00382 1.95357 A44 1.90961 0.00059 0.00230 -0.00080 0.00145 1.91106 A45 1.88957 0.00222 -0.00083 0.00112 0.00029 1.88986 A46 1.81412 0.00012 -0.00059 0.00037 -0.00022 1.81390 A47 1.92325 -0.00063 -0.00134 0.00051 -0.00082 1.92243 A48 2.04115 -0.00157 0.00100 -0.00083 0.00017 2.04132 A49 1.86918 -0.00068 0.00109 -0.00048 0.00062 1.86979 A50 1.92503 0.00061 0.00042 -0.00055 -0.00014 1.92489 A51 1.90743 0.00293 -0.00123 0.00005 -0.00119 1.90624 A52 1.86011 -0.00051 -0.00044 -0.00030 -0.00075 1.85936 A53 1.89405 -0.00035 -0.00020 0.00030 0.00009 1.89414 A54 1.97216 -0.00167 0.00414 -0.00125 0.00290 1.97506 A55 1.89744 -0.00057 -0.00421 0.00224 -0.00199 1.89544 A56 1.93097 0.00028 0.00190 -0.00104 0.00087 1.93184 A57 1.95303 -0.00018 -0.00035 -0.00074 -0.00109 1.95193 A58 1.86295 -0.00115 -0.00069 0.00026 -0.00043 1.86251 A59 1.93768 0.00020 -0.00045 -0.00030 -0.00075 1.93693 A60 1.78338 0.00091 0.00018 0.00082 0.00099 1.78437 A61 1.95404 -0.00034 0.00129 -0.00015 0.00114 1.95518 A62 1.96598 0.00057 -0.00001 0.00021 0.00020 1.96618 A63 1.76437 -0.00022 -0.00094 0.00149 0.00055 1.76491 A64 1.97870 0.00002 0.00015 0.00031 0.00046 1.97916 A65 1.91651 0.00017 0.00033 -0.00073 -0.00040 1.91611 A66 1.95072 -0.00064 -0.00011 0.00001 -0.00010 1.95062 A67 1.94219 0.00079 -0.00000 -0.00028 -0.00028 1.94191 A68 1.90821 -0.00008 0.00049 -0.00068 -0.00019 1.90801 A69 2.00144 -0.00075 0.00009 -0.00084 -0.00074 2.00070 A70 2.09319 -0.00011 -0.00028 0.00029 0.00002 2.09321 A71 2.18681 0.00085 0.00008 0.00070 0.00076 2.18757 A72 2.24552 0.00072 0.00071 0.00009 0.00074 2.24626 A73 1.87382 -0.00026 -0.00039 0.00015 -0.00018 1.87364 A74 2.16383 -0.00047 -0.00032 -0.00025 -0.00061 2.16322 A75 2.11635 0.00019 -0.00025 0.00023 -0.00000 2.11635 A76 2.17771 -0.00004 -0.00012 -0.00019 -0.00029 2.17742 A77 1.98911 -0.00016 0.00036 -0.00004 0.00029 1.98940 A78 1.91488 0.00026 0.00008 0.00014 0.00020 1.91509 A79 2.28208 -0.00089 0.00013 -0.00049 -0.00037 2.28171 A80 2.08568 0.00063 -0.00011 0.00047 0.00035 2.08603 A81 1.97371 0.00051 -0.00026 0.00030 0.00010 1.97381 A82 2.10471 -0.00031 0.00040 -0.00040 -0.00004 2.10467 A83 2.20475 -0.00021 -0.00012 0.00011 -0.00005 2.20470 D1 -2.26414 0.00072 0.03886 0.02642 0.06531 -2.19883 D2 2.12304 0.00021 0.03341 0.02498 0.05835 2.18139 D3 -0.13255 0.00008 0.03693 0.02754 0.06447 -0.06809 D4 -2.91552 -0.00194 -0.03747 -0.01784 -0.05533 -2.97085 D5 -1.05995 -0.00124 -0.03085 -0.01554 -0.04638 -1.10633 D6 1.21377 -0.00016 -0.03560 -0.01935 -0.05495 1.15882 D7 2.63626 0.00085 -0.01176 -0.00137 -0.01310 2.62316 D8 0.79454 0.00011 -0.01567 -0.00806 -0.02375 0.77079 D9 -1.42666 -0.00056 -0.01297 -0.00379 -0.01676 -1.44342 D10 -2.34966 -0.00155 -0.03762 -0.01593 -0.05355 -2.40321 D11 -0.52856 0.00001 -0.03176 -0.01268 -0.04444 -0.57300 D12 1.72985 -0.00122 -0.03476 -0.01350 -0.04827 1.68158 D13 3.01094 0.00068 -0.00084 0.00108 0.00021 3.01115 D14 1.15382 0.00074 0.00082 0.00235 0.00321 1.15703 D15 -1.13221 0.00102 -0.00342 -0.00035 -0.00378 -1.13599 D16 1.06276 -0.00252 -0.03990 -0.02789 -0.06776 0.99499 D17 2.81108 0.00183 -0.04242 -0.02756 -0.07001 2.74107 D18 -1.16466 0.00001 -0.03785 -0.02642 -0.06426 -1.22892 D19 -1.57466 -0.00095 0.05467 0.02545 0.08012 -1.49454 D20 2.87956 -0.00094 0.05812 0.02785 0.08597 2.96554 D21 0.66105 -0.00095 0.05973 0.02793 0.08765 0.74870 D22 1.55542 -0.00115 -0.04954 -0.04849 -0.09802 1.45740 D23 -2.88059 -0.00063 -0.04732 -0.04707 -0.09440 -2.97499 D24 -0.59365 -0.00133 -0.04770 -0.04478 -0.09248 -0.68613 D25 -1.85936 0.00002 0.04315 0.02922 0.07236 -1.78699 D26 2.53067 0.00034 0.04238 0.03037 0.07276 2.60343 D27 0.25422 0.00071 0.03856 0.02547 0.06403 0.31825 D28 3.09166 -0.00328 -0.00623 -0.00454 -0.01077 3.08089 D29 1.00285 -0.00211 -0.00366 -0.00565 -0.00933 0.99352 D30 -1.08647 -0.00080 -0.00481 -0.00511 -0.00990 -1.09638 D31 -1.16495 0.00027 -0.00808 -0.00153 -0.00962 -1.17456 D32 -3.10226 -0.00008 -0.00774 -0.00229 -0.01003 -3.11228 D33 1.03225 -0.00015 -0.00700 -0.00253 -0.00953 1.02272 D34 -2.69527 -0.00000 0.00206 0.00215 0.00421 -2.69105 D35 -0.51351 -0.00060 0.00246 0.00198 0.00444 -0.50907 D36 1.54898 -0.00013 0.00198 0.00178 0.00376 1.55274 D37 2.24254 0.00006 -0.00095 -0.00060 -0.00155 2.24099 D38 0.10602 0.00070 -0.00497 0.00107 -0.00391 0.10211 D39 -1.97403 0.00084 -0.00686 0.00229 -0.00457 -1.97860 D40 -0.36013 0.00017 -0.00658 0.00264 -0.00393 -0.36406 D41 2.84165 0.00030 -0.00480 -0.00004 -0.00482 2.83683 D42 -2.87874 -0.00030 0.00426 -0.00179 0.00245 -2.87629 D43 0.32304 -0.00017 0.00604 -0.00446 0.00156 0.32460 D44 0.74381 0.00077 -0.01009 -0.00573 -0.01583 0.72799 D45 -1.29645 -0.00004 -0.00934 -0.00651 -0.01586 -1.31231 D46 2.81734 0.00084 -0.01151 -0.00478 -0.01631 2.80104 D47 -2.52767 0.00057 0.01429 0.00588 0.02017 -2.50750 D48 1.71525 -0.00025 0.01503 0.00510 0.02014 1.73539 D49 -0.45414 0.00063 0.01286 0.00683 0.01969 -0.43445 D50 -0.11074 -0.00020 0.02186 0.00956 0.03144 -0.07931 D51 3.02570 -0.00042 0.01733 0.00808 0.02543 3.05113 D52 3.13907 0.00020 0.00156 -0.00017 0.00140 3.14047 D53 -0.00767 -0.00002 -0.00297 -0.00165 -0.00461 -0.01228 D54 -3.03114 -0.00004 -0.01720 -0.00720 -0.02437 -3.05551 D55 0.11585 -0.00008 -0.01930 -0.00956 -0.02883 0.08702 D56 0.00606 0.00010 0.00245 0.00217 0.00461 0.01067 D57 -3.13013 0.00005 0.00035 -0.00019 0.00015 -3.12999 D58 3.12778 0.00031 0.00204 -0.00020 0.00184 3.12962 D59 -0.07773 0.00013 0.00013 0.00262 0.00275 -0.07498 D60 0.51191 0.00001 0.00844 -0.00067 0.00777 0.51968 D61 -2.69360 -0.00016 0.00653 0.00216 0.00868 -2.68492 D62 -3.08193 -0.00040 -0.00176 -0.00527 -0.00704 -3.08896 D63 0.06559 -0.00015 0.00345 -0.00357 -0.00013 0.06546 D64 -0.45102 -0.00022 -0.00822 -0.00526 -0.01349 -0.46451 D65 2.69650 0.00003 -0.00301 -0.00356 -0.00658 2.68992 D66 3.12586 -0.00016 -0.01043 0.00220 -0.00824 3.11762 D67 0.05129 0.00004 -0.00845 -0.00072 -0.00917 0.04212 D68 3.12871 -0.00002 0.01128 0.00073 0.01201 3.14072 D69 -0.00766 -0.00022 0.01206 -0.00042 0.01165 0.00399 D70 -0.00328 0.00011 -0.00112 0.00060 -0.00052 -0.00380 D71 -3.10839 -0.00012 -0.00412 -0.00320 -0.00731 -3.11570 D72 -0.00179 -0.00013 -0.00085 -0.00173 -0.00257 -0.00436 D73 3.13403 -0.00008 0.00140 0.00079 0.00220 3.13623 D74 0.93374 0.00182 0.00600 -0.00305 0.00296 0.93670 D75 3.00164 0.00210 0.00722 -0.00418 0.00304 3.00468 D76 -1.13076 0.00090 0.00943 -0.00473 0.00468 -1.12608 D77 3.01177 0.00078 0.00109 -0.00194 -0.00085 3.01091 D78 -1.20352 0.00105 0.00231 -0.00307 -0.00077 -1.20429 D79 0.94727 -0.00014 0.00451 -0.00362 0.00087 0.94814 D80 -1.13982 -0.00042 0.00866 -0.00345 0.00524 -1.13458 D81 0.92808 -0.00014 0.00988 -0.00458 0.00532 0.93340 D82 3.07887 -0.00134 0.01209 -0.00514 0.00696 3.08583 D83 0.70730 0.00033 0.00077 -0.00428 -0.00351 0.70379 D84 2.79754 -0.00056 0.00014 -0.00322 -0.00308 2.79446 D85 -1.34565 -0.00052 0.00111 -0.00442 -0.00331 -1.34896 D86 2.78842 0.00233 -0.00013 -0.00307 -0.00321 2.78521 D87 -1.40453 0.00144 -0.00077 -0.00201 -0.00278 -1.40731 D88 0.73547 0.00147 0.00021 -0.00322 -0.00301 0.73247 D89 -1.35396 0.00071 0.00246 -0.00482 -0.00236 -1.35632 D90 0.73628 -0.00018 0.00182 -0.00375 -0.00193 0.73435 D91 2.87628 -0.00014 0.00280 -0.00496 -0.00216 2.87412 D92 -1.64479 0.00055 0.00637 -0.00403 0.00235 -1.64245 D93 0.34225 -0.00036 0.00552 -0.00359 0.00192 0.34418 D94 2.45018 0.00069 0.00624 -0.00293 0.00332 2.45350 D95 2.54316 -0.00174 0.00575 -0.00315 0.00261 2.54577 D96 -1.75298 -0.00266 0.00490 -0.00272 0.00218 -1.75080 D97 0.35495 -0.00160 0.00562 -0.00205 0.00358 0.35853 D98 0.41106 -0.00001 0.00689 -0.00440 0.00249 0.41354 D99 2.39810 -0.00093 0.00603 -0.00396 0.00206 2.40016 D100 -1.77715 0.00013 0.00676 -0.00330 0.00346 -1.77370 D101 1.42915 -0.00035 -0.00481 0.00414 -0.00068 1.42848 D102 -0.68096 0.00006 -0.00439 0.00290 -0.00148 -0.68244 D103 -2.81991 0.00006 -0.00493 0.00398 -0.00096 -2.82087 D104 -0.62345 -0.00009 -0.00422 0.00449 0.00028 -0.62318 D105 -2.73357 0.00032 -0.00379 0.00326 -0.00053 -2.73410 D106 1.41067 0.00031 -0.00434 0.00433 -0.00001 1.41067 D107 -2.72309 -0.00053 -0.00586 0.00407 -0.00178 -2.72487 D108 1.44998 -0.00012 -0.00543 0.00284 -0.00259 1.44739 D109 -0.68896 -0.00012 -0.00598 0.00391 -0.00207 -0.69103 D110 0.00707 -0.00006 0.00264 0.00072 0.00336 0.01042 D111 3.11691 0.00011 0.00526 0.00400 0.00925 3.12616 D112 -3.13937 -0.00025 -0.00163 -0.00067 -0.00229 3.14152 D113 -0.02953 -0.00009 0.00099 0.00261 0.00361 -0.02593 D114 -0.03672 0.00028 -0.00427 0.00244 -0.00184 -0.03856 D115 -3.13885 0.00004 -0.00752 -0.00166 -0.00918 3.13515 D116 3.09943 0.00049 -0.00508 0.00363 -0.00147 3.09797 D117 -0.00270 0.00025 -0.00834 -0.00047 -0.00881 -0.01151 Item Value Threshold Converged? Maximum Force 0.005573 0.002500 NO RMS Force 0.001074 0.001667 YES Maximum Displacement 0.296213 0.010000 NO RMS Displacement 0.068930 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.879934 0.000000 3 P 2.815759 5.448577 0.000000 4 O 1.602231 1.662592 4.068054 0.000000 5 O 1.628021 3.898873 1.649494 2.505061 0.000000 6 O 3.854873 1.594714 6.491750 2.427764 4.927591 7 O 1.584853 3.874319 3.240259 2.488230 2.557508 8 O 3.071908 1.615816 5.757817 2.588571 4.466532 9 O 3.491368 5.843443 1.594060 4.797531 2.580719 10 O 4.058060 6.359213 1.586711 4.959995 2.522530 11 O 8.563245 6.290984 11.147050 7.147888 9.597951 12 O 5.820493 4.229024 8.413233 4.634874 7.001479 13 O 1.488077 3.150486 3.366613 2.602945 2.596780 14 O 3.732766 1.469313 5.845567 2.632971 4.300730 15 O 3.095093 5.957071 1.483687 4.483982 2.558366 16 O 8.021114 8.372179 9.960633 8.159166 9.435538 17 N 4.340208 4.429456 6.737569 4.550150 5.951883 18 N 7.041898 6.019202 9.566550 6.248928 8.388439 19 N 5.241320 4.552877 7.852629 4.797208 6.779817 20 N 6.019076 6.284273 8.181523 6.184051 7.539362 21 N 8.252684 7.825412 10.527187 7.804596 9.612413 22 C 5.192313 2.655310 7.888967 3.840600 6.332275 23 C 7.069040 5.545386 9.670472 5.995111 8.324568 24 C 6.107474 3.908869 8.734203 4.718799 7.195438 25 C 7.522502 5.202432 10.212966 6.185834 8.682961 26 C 7.720993 5.762553 10.453672 6.590868 9.038716 27 C 5.099523 5.035466 7.512726 5.089223 6.679647 28 C 6.321888 5.646260 8.829833 5.793622 7.775402 29 C 7.071066 7.209011 9.204994 7.081872 8.534676 30 C 7.162429 6.865109 9.477964 6.850009 8.600174 31 C 8.152768 7.364258 10.539631 7.462668 9.465535 32 H 2.141113 4.764488 2.761679 3.317464 2.616773 33 H 2.693084 2.156680 5.158419 2.715350 4.036231 34 H 4.509564 6.862796 2.151922 5.352124 3.059177 35 H 3.413069 5.762248 2.156298 4.844292 2.960351 36 H 8.650817 6.256885 11.157895 7.154777 9.566019 37 H 3.598320 3.444920 6.165684 3.675051 5.224026 38 H 4.432533 5.058790 6.516937 4.974468 5.970335 39 H 4.594220 3.615987 7.298747 3.936234 6.089845 40 H 5.693568 2.895725 8.280839 4.281706 6.678715 41 H 5.312026 2.928103 8.099349 4.194352 6.630166 42 H 7.784747 6.304664 10.275207 6.648059 8.925125 43 H 6.297367 4.139336 8.749722 4.794215 7.174576 44 H 7.784043 5.238258 10.506255 6.456935 8.954578 45 H 8.799579 6.843571 11.524284 7.676724 10.119154 46 H 7.411253 5.496195 10.196721 6.418599 8.832373 47 H 8.969733 8.050877 11.329961 8.169292 10.211477 6 7 8 9 10 6 O 0.000000 7 O 4.326883 0.000000 8 O 2.507295 3.909154 0.000000 9 O 7.141953 4.294442 5.938267 0.000000 10 O 7.344476 4.489406 6.958601 2.441038 0.000000 11 O 4.809703 8.614611 6.783079 11.930740 11.866780 12 O 2.700737 5.593977 4.555703 9.300526 9.297233 13 O 4.402811 2.630328 2.696690 3.374443 4.770717 14 O 2.642274 5.008598 2.633924 6.008839 6.528270 15 O 6.785106 2.779065 6.049445 2.646689 2.644855 16 O 7.754388 6.926392 7.503823 10.716344 11.301479 17 N 4.499358 4.041075 3.161756 7.098697 8.204890 18 N 4.709278 6.408800 5.834003 10.480668 10.619969 19 N 3.788466 4.747618 3.865349 8.538444 9.116063 20 N 5.897297 5.173734 5.277006 8.792602 9.597471 21 N 6.694894 7.290516 7.405978 11.485298 11.659799 22 C 1.452450 5.636411 3.122953 8.439590 8.768393 23 C 4.060400 6.694042 5.636303 10.560325 10.610081 24 C 2.378288 6.238659 4.447364 9.485449 9.535888 25 C 3.789565 7.639049 5.495636 10.896294 11.059469 26 C 4.372251 7.590622 5.712845 11.169948 11.439685 27 C 4.665691 4.488052 4.035089 8.090594 8.907015 28 C 4.614338 5.624957 5.162807 9.656836 10.017397 29 C 6.554822 6.081479 6.375978 9.958512 10.540085 30 C 5.923019 6.248579 6.271726 10.334949 10.704879 31 C 6.060593 7.333923 7.150833 11.527395 11.581210 32 H 5.295468 0.983327 4.763205 3.911477 4.030204 33 H 3.351287 3.703460 0.989367 5.155126 6.434745 34 H 7.686429 4.639057 7.506537 3.271247 0.971125 35 H 7.084723 4.178355 5.592091 0.973040 3.324373 36 H 4.846619 8.832676 6.930179 11.918212 11.778103 37 H 3.675588 3.596113 2.162296 6.500119 7.585067 38 H 5.315569 4.034915 3.765722 6.797788 8.047280 39 H 2.776704 4.293419 3.146374 7.997686 8.487997 40 H 2.091647 6.361497 3.550842 8.719480 9.058311 41 H 2.083001 5.720635 2.786239 8.536978 9.132850 42 H 4.750451 7.344438 6.575848 11.262351 11.106818 43 H 2.638346 6.468995 5.016772 9.578353 9.381329 44 H 4.039383 8.086029 5.437816 11.044284 11.375701 45 H 5.448473 8.617771 6.766171 12.252922 12.506555 46 H 4.303527 7.332113 5.159104 10.796646 11.292252 47 H 6.643183 8.167885 7.979022 12.372176 12.287735 11 12 13 14 15 11 O 0.000000 12 O 3.176368 0.000000 13 O 9.108291 6.470490 0.000000 14 O 6.822838 5.315382 3.841738 0.000000 15 O 11.265595 8.319831 3.687632 6.656637 0.000000 16 O 8.860516 6.443342 8.135508 9.812697 8.994851 17 N 7.627870 4.911932 3.968017 5.732624 6.303804 18 N 4.327910 2.331195 7.548899 7.283357 9.138551 19 N 5.655946 2.947651 5.420945 5.936285 7.439721 20 N 7.927599 5.230898 5.972644 7.695307 7.412991 21 N 6.377910 4.518357 8.703379 9.196014 9.806453 22 C 3.733679 2.411185 5.515873 3.349610 8.167107 23 C 2.920676 1.435101 7.629130 6.631002 9.451772 24 C 2.464186 1.434613 6.656935 4.665410 8.874137 25 C 1.421919 2.394568 7.922745 5.836084 10.324117 26 C 2.368715 2.339549 8.058915 6.662071 10.358404 27 C 7.044561 4.295210 5.050909 6.433274 6.946084 28 C 5.377458 2.900917 6.671617 7.014733 8.311809 29 C 7.800851 5.297510 7.209558 8.643621 8.365319 30 C 6.496651 4.183078 7.482464 8.272533 8.768801 31 C 5.157544 3.603270 8.697909 8.652019 9.969434 32 H 9.560486 6.516147 3.027547 5.798301 1.941977 33 H 7.767590 5.453076 1.904941 2.932691 5.491494 34 H 12.046087 9.430947 5.392112 7.140403 2.724118 35 H 11.872799 9.188036 2.941300 6.034503 2.794951 36 H 0.970256 3.673468 9.226990 6.597021 11.393702 37 H 7.252061 4.566351 3.223286 4.726712 5.930612 38 H 8.621488 5.834764 3.920751 6.316941 5.956016 39 H 5.191951 2.341383 4.880509 4.994861 7.044706 40 H 3.902219 3.363154 5.942943 3.077177 8.730239 41 H 4.158355 2.735295 5.384028 3.738929 8.289995 42 H 2.735179 2.084499 8.477450 7.322690 10.048557 43 H 2.531504 2.064851 7.016158 4.706694 8.977386 44 H 2.085905 3.275115 8.016058 5.677037 10.717855 45 H 2.495714 3.304564 9.127106 7.700439 11.392644 46 H 3.314534 2.726551 7.562711 6.438953 10.084563 47 H 4.981758 4.018027 9.594641 9.269568 10.792192 16 17 18 19 20 16 O 0.000000 17 N 4.608832 0.000000 18 N 4.600199 4.803846 0.000000 19 N 4.091192 2.334670 2.480902 0.000000 20 N 2.297899 2.311125 4.083528 2.394857 0.000000 21 N 3.068958 5.460568 2.253185 3.580227 3.765604 22 C 7.888984 4.884540 4.391639 3.824625 6.135809 23 C 6.005294 5.406684 1.441296 3.143241 5.213858 24 C 7.689899 5.576366 3.555083 3.910510 6.297854 25 C 8.004185 6.334628 3.698390 4.509511 6.830245 26 C 6.722557 5.739947 2.536988 3.684117 5.800249 27 C 3.478883 1.373885 3.663570 1.399948 1.295296 28 C 3.593689 3.567042 1.373711 1.378379 2.724328 29 C 1.219235 3.635192 3.606204 2.872898 1.415290 30 C 2.384996 4.099321 2.215298 2.431239 2.419234 31 C 4.275573 5.746045 1.396686 3.547944 4.492371 32 H 7.274255 4.676298 7.205182 5.553886 5.657593 33 H 7.799072 3.284605 6.621531 4.490354 5.525082 34 H 11.294241 8.542086 10.672442 9.314726 9.737550 35 H 10.195083 6.510310 10.227633 8.145419 8.239503 36 H 9.684668 8.140682 5.151789 6.297906 8.632422 37 H 5.486434 1.010957 4.944609 2.520063 3.204807 38 H 4.642515 1.009791 5.623249 3.213691 2.455449 39 H 5.038921 2.571728 2.754888 1.013242 3.260148 40 H 8.950992 5.756636 5.393455 4.877933 7.157756 41 H 7.324644 4.190963 4.211194 3.279418 5.499947 42 H 6.595249 6.416959 2.051839 4.133654 6.068580 43 H 8.501249 6.419579 4.284918 4.809288 7.158857 44 H 8.595267 6.544150 4.552615 4.986930 7.276030 45 H 7.064998 6.615202 3.017636 4.523726 6.434305 46 H 6.270292 4.986096 2.699719 3.141391 5.168074 47 H 5.198592 6.786907 2.158639 4.537477 5.571181 21 22 23 24 25 21 N 0.000000 22 C 6.539361 0.000000 23 C 3.630935 3.485834 0.000000 24 C 5.803083 1.522413 2.344886 0.000000 25 C 5.868707 2.566147 2.365878 1.551973 0.000000 26 C 4.532870 3.326645 1.534261 2.398530 1.529149 27 C 4.092942 4.908315 4.515609 5.222822 5.859571 28 C 2.257977 4.507702 2.540472 4.113284 4.475327 29 C 2.595008 6.671429 4.954342 6.512588 6.881216 30 C 1.385205 5.881372 3.626289 5.448949 5.710013 31 C 1.303223 5.770273 2.531855 4.823708 4.794015 32 H 7.892155 6.617691 7.576432 7.203369 8.606170 33 H 8.031910 4.094286 6.535499 5.411970 6.484401 34 H 11.612308 9.132844 10.708591 9.767440 11.308092 35 H 11.151745 8.315076 10.386023 9.411243 10.762013 36 H 7.256713 3.808411 3.715362 2.691325 1.962893 37 H 5.964120 4.172092 5.292428 5.047181 5.939724 38 H 6.004599 5.822747 6.329795 6.541777 7.339009 39 H 4.295106 2.930054 2.974163 3.157619 4.012081 40 H 7.574183 1.095154 4.362326 2.167311 2.896609 41 H 6.224961 1.095089 3.534604 2.182273 2.793542 42 H 3.895927 4.221872 1.096289 2.845559 2.744662 43 H 6.495398 2.142101 3.025851 1.097637 2.194757 44 H 6.671250 2.626029 3.338757 2.213177 1.099759 45 H 4.669885 4.357188 2.208219 3.357532 2.183615 46 H 4.521681 3.255042 2.165638 2.816703 2.179782 47 H 2.130666 6.265846 2.811056 5.119404 4.920247 26 27 28 29 30 26 C 0.000000 27 C 5.017118 0.000000 28 C 3.356720 2.333623 0.000000 29 C 5.665353 2.380750 2.458534 0.000000 30 C 4.446954 2.726443 1.375891 1.469358 0.000000 31 C 3.524700 4.457356 2.192108 3.582721 2.136618 32 H 8.521621 5.141313 6.377263 6.553686 6.859175 33 H 6.664072 4.380052 5.828938 6.741247 6.825018 34 H 11.645294 9.122915 10.110643 10.583722 10.729489 35 H 10.940412 7.578832 9.311233 9.466152 9.941593 36 H 3.225848 7.673304 6.145500 8.594173 7.321729 37 H 5.584737 2.070958 3.874598 4.438182 4.666080 38 H 6.723467 2.005033 4.323701 3.865086 4.623713 39 H 3.520945 2.103942 2.057935 3.824279 3.288474 40 H 3.978904 5.909747 5.573744 7.733353 6.947353 41 H 3.155503 4.267778 4.108078 6.114326 5.443979 42 H 2.173072 5.471738 3.354738 5.641261 4.226464 43 H 3.267433 6.095777 4.950845 7.342781 6.244654 44 H 2.200732 6.243428 5.152206 7.459533 6.399477 45 H 1.091761 5.798905 3.976988 6.116959 4.842084 46 H 1.094894 4.353160 3.072048 5.191448 4.166959 47 H 3.740488 5.520643 3.220575 4.612665 3.194254 31 32 33 34 35 31 C 0.000000 32 H 8.035619 0.000000 33 H 7.890348 4.425729 0.000000 34 H 11.549948 4.092427 7.049764 0.000000 35 H 11.267017 3.821005 4.730575 4.081484 0.000000 36 H 6.036603 9.779929 7.901967 11.976980 11.920294 37 H 6.051505 4.343803 2.332539 7.982031 5.973574 38 H 6.447108 4.481298 3.635707 8.379812 6.128409 39 H 4.018003 5.190616 3.876832 8.718940 7.680658 40 H 6.751899 7.326812 4.459602 9.484887 8.641356 41 H 5.592920 6.693184 3.766410 9.538357 8.288125 42 H 2.633761 8.194575 7.475318 11.134498 11.154813 43 H 5.447390 7.404781 5.935590 9.569541 9.615147 44 H 5.678183 9.066959 6.415271 11.708314 10.877242 45 H 3.626513 9.533368 7.711807 12.690579 12.012781 46 H 3.768998 8.257862 6.072924 11.558414 10.482786 47 H 1.082065 8.873630 8.764340 12.219331 12.162251 36 37 38 39 40 36 H 0.000000 37 H 7.662978 0.000000 38 H 9.131159 1.716827 0.000000 39 H 5.716738 2.341341 3.506392 0.000000 40 H 3.734847 4.974992 6.667862 3.995587 0.000000 41 H 4.404631 3.555975 5.157456 2.529370 1.788594 42 H 3.520108 6.302269 7.310708 3.963151 4.991054 43 H 2.433363 5.825160 7.345918 4.001575 2.448803 44 H 2.333590 6.093789 7.550537 4.476069 2.628390 45 H 3.433206 6.549840 7.577484 4.506552 4.903953 46 H 4.078897 4.885087 5.967872 3.093349 3.951116 47 H 5.862695 7.036305 7.510530 4.896247 7.172541 41 42 43 44 45 41 H 0.000000 42 H 4.455354 0.000000 43 H 3.070806 3.187963 0.000000 44 H 2.683498 3.815682 2.836939 0.000000 45 H 4.173401 2.458572 4.087933 2.713426 0.000000 46 H 2.729116 3.063247 3.851759 2.448826 1.783742 47 H 6.203629 2.489383 5.607025 5.860413 3.604004 46 47 46 H 0.000000 47 H 4.227055 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.918593 0.023970 0.045562 2 15 0 -1.106377 -2.088722 0.784765 3 15 0 -5.523251 0.680962 -0.798605 4 8 0 -1.937838 -1.184356 -0.335506 5 8 0 -4.290154 -0.411487 -0.715786 6 8 0 0.271237 -2.139620 -0.016922 7 8 0 -2.329624 1.228702 -0.799125 8 8 0 -0.784611 -1.047751 1.977956 9 8 0 -6.338385 0.503825 0.559779 10 8 0 -6.522495 -0.009579 -1.819545 11 8 0 4.712362 -3.730945 -0.953582 12 8 0 2.646136 -1.319068 -1.007140 13 8 0 -3.110841 0.232256 1.506394 14 8 0 -1.765675 -3.348948 1.153601 15 8 0 -4.973583 2.019360 -1.127060 16 8 0 3.411825 4.943116 0.302605 17 7 0 0.470296 1.853481 2.046993 18 7 0 4.041916 0.544196 -0.886646 19 7 0 2.181267 1.058858 0.671553 20 7 0 1.944810 3.392718 1.153765 21 7 0 4.812962 2.642564 -1.168035 22 6 0 1.470209 -2.698050 0.583274 23 6 0 4.016486 -0.894430 -0.970580 24 6 0 2.542845 -2.655649 -0.496261 25 6 0 3.952475 -3.038081 0.028439 26 6 0 4.612293 -1.670754 0.211068 27 6 0 1.549565 2.163388 1.255352 28 6 0 3.253700 1.379413 -0.132848 29 6 0 3.065214 3.776684 0.378967 30 6 0 3.732812 2.658189 -0.300955 31 6 0 4.969155 1.391400 -1.497550 32 1 0 -3.039677 1.863766 -1.042950 33 1 0 -1.630751 -0.657457 2.310472 34 1 0 -6.472991 0.382872 -2.706459 35 1 0 -5.940332 1.006322 1.291803 36 1 0 4.302911 -4.595993 -1.113076 37 1 0 -0.000933 0.966931 1.928640 38 1 0 -0.115867 2.647251 2.261519 39 1 0 1.653598 0.223147 0.448372 40 1 0 1.277160 -3.729225 0.897552 41 1 0 1.743831 -2.095260 1.455625 42 1 0 4.522960 -1.172550 -1.902237 43 1 0 2.240881 -3.320041 -1.316144 44 1 0 3.902097 -3.612563 0.964869 45 1 0 5.701438 -1.739455 0.179682 46 1 0 4.305716 -1.204577 1.153130 47 1 0 5.719187 0.994247 -2.168807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1813799 0.0704141 0.0565394 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4115.1445236647 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66297308 A.U. after 12 cycles Convg = 0.5364D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006535601 RMS 0.001154542 Step number 36 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 3.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00321 0.00407 0.00614 0.00739 Eigenvalues --- 0.01169 0.01394 0.01765 0.01935 0.02301 Eigenvalues --- 0.02331 0.02394 0.02603 0.02674 0.02945 Eigenvalues --- 0.03048 0.03102 0.03271 0.03500 0.03637 Eigenvalues --- 0.03725 0.04318 0.04503 0.04809 0.04974 Eigenvalues --- 0.05256 0.05349 0.05461 0.05543 0.05593 Eigenvalues --- 0.05676 0.05830 0.05890 0.06113 0.06400 Eigenvalues --- 0.06827 0.07173 0.07365 0.07774 0.08435 Eigenvalues --- 0.09226 0.11483 0.11604 0.12083 0.12418 Eigenvalues --- 0.13706 0.14083 0.14252 0.14580 0.14701 Eigenvalues --- 0.15392 0.15625 0.15661 0.15977 0.16016 Eigenvalues --- 0.16033 0.16099 0.16277 0.16487 0.17009 Eigenvalues --- 0.17129 0.17667 0.18050 0.18589 0.20068 Eigenvalues --- 0.20299 0.20597 0.21550 0.22012 0.22165 Eigenvalues --- 0.23357 0.23679 0.23718 0.24218 0.24942 Eigenvalues --- 0.25019 0.25026 0.25086 0.25468 0.26141 Eigenvalues --- 0.27540 0.27760 0.28404 0.31613 0.33913 Eigenvalues --- 0.34061 0.34271 0.34282 0.34302 0.34379 Eigenvalues --- 0.34486 0.35637 0.37182 0.38435 0.39608 Eigenvalues --- 0.40474 0.41695 0.44065 0.44336 0.45035 Eigenvalues --- 0.48088 0.50236 0.51087 0.51617 0.54256 Eigenvalues --- 0.55580 0.56419 0.58584 0.59547 0.60395 Eigenvalues --- 0.61072 0.61294 0.61925 0.64922 0.67255 Eigenvalues --- 0.73605 0.76769 0.76820 0.78191 0.80664 Eigenvalues --- 0.83775 0.90422 0.92119 0.93858 0.95607 Eigenvalues --- 0.97826 0.98378 0.99659 1.00060 1.00567 Eigenvalues --- 1.03529 1.08643 1.15145 3.75495 31.14109 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.800 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.46887 -0.46887 Cosine: 0.993 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.04512343 RMS(Int)= 0.00171971 Iteration 2 RMS(Cart)= 0.00220690 RMS(Int)= 0.00006649 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00006642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006642 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02778 0.00066 -0.00371 -0.01073 -0.01444 3.01334 R2 3.07651 0.00152 -0.00407 -0.01272 -0.01679 3.05972 R3 2.99494 0.00064 -0.00062 0.00287 0.00225 2.99719 R4 2.81206 0.00041 0.00227 0.00380 0.00607 2.81813 R5 3.14184 -0.00073 0.00420 0.00502 0.00922 3.15106 R6 3.01357 0.00126 -0.00142 -0.00487 -0.00630 3.00728 R7 3.05345 -0.00170 0.00016 0.00097 0.00114 3.05458 R8 2.77660 0.00044 -0.00004 -0.00012 -0.00016 2.77644 R9 3.11709 -0.00197 0.00691 0.02132 0.02823 3.14532 R10 3.01234 -0.00225 -0.00066 -0.00332 -0.00398 3.00836 R11 2.99845 0.00057 -0.00223 -0.00389 -0.00611 2.99234 R12 2.80376 0.00264 -0.00067 -0.00242 -0.00309 2.80067 R13 2.74473 -0.00181 0.00264 0.00762 0.01025 2.75499 R14 1.85822 0.00488 -0.00152 -0.00477 -0.00629 1.85193 R15 1.86963 -0.00010 0.00266 0.00522 0.00788 1.87751 R16 1.83878 0.00105 0.00027 0.00108 0.00135 1.84013 R17 1.83516 0.00091 -0.00049 -0.00098 -0.00147 1.83369 R18 2.68704 -0.00042 0.00026 0.00087 0.00113 2.68817 R19 1.83352 -0.00007 0.00001 0.00001 0.00002 1.83354 R20 2.71195 0.00085 0.00059 -0.00052 0.00007 2.71202 R21 2.71103 0.00104 0.00021 0.00046 0.00066 2.71169 R22 2.30402 0.00008 0.00007 0.00047 0.00055 2.30457 R23 2.59627 -0.00154 0.00045 -0.00019 0.00026 2.59653 R24 1.91043 0.00024 0.00026 0.00061 0.00088 1.91131 R25 1.90823 0.00053 0.00017 0.00040 0.00057 1.90880 R26 2.72366 0.00077 -0.00027 0.00003 -0.00023 2.72342 R27 2.59594 0.00023 -0.00014 -0.00003 -0.00009 2.59585 R28 2.63935 0.00037 -0.00031 -0.00091 -0.00115 2.63820 R29 2.64552 0.00041 0.00011 -0.00035 -0.00024 2.64527 R30 2.60476 -0.00057 0.00038 0.00112 0.00152 2.60627 R31 1.91475 0.00042 0.00011 0.00017 0.00028 1.91503 R32 2.44775 -0.00011 -0.00012 0.00054 0.00039 2.44814 R33 2.67451 -0.00039 -0.00034 -0.00251 -0.00287 2.67164 R34 2.61766 -0.00004 -0.00050 -0.00157 -0.00216 2.61550 R35 2.46273 -0.00066 0.00019 0.00053 0.00068 2.46341 R36 2.87694 0.00114 -0.00028 -0.00115 -0.00144 2.87551 R37 2.06954 0.00017 -0.00018 -0.00046 -0.00064 2.06890 R38 2.06942 0.00025 -0.00028 -0.00088 -0.00116 2.06826 R39 2.89933 0.00016 0.00013 0.00060 0.00074 2.90007 R40 2.07169 0.00011 -0.00016 -0.00023 -0.00039 2.07130 R41 2.93280 0.00048 -0.00065 -0.00172 -0.00237 2.93043 R42 2.07423 -0.00007 -0.00008 -0.00057 -0.00065 2.07358 R43 2.88967 -0.00127 0.00030 0.00001 0.00032 2.88999 R44 2.07824 0.00007 -0.00008 -0.00023 -0.00031 2.07793 R45 2.06313 0.00001 -0.00002 -0.00013 -0.00015 2.06298 R46 2.06905 0.00003 0.00003 0.00025 0.00028 2.06933 R47 2.60006 0.00021 0.00012 0.00040 0.00052 2.60058 R48 2.77668 0.00029 -0.00011 0.00005 -0.00004 2.77665 R49 2.04481 0.00029 -0.00004 -0.00000 -0.00004 2.04477 A1 1.77496 0.00172 0.00343 0.00611 0.00949 1.78445 A2 1.79162 0.00025 0.00239 0.00179 0.00410 1.79572 A3 2.00217 -0.00163 -0.00125 0.00017 -0.00108 2.00110 A4 1.84124 -0.00105 0.00143 0.01024 0.01161 1.85286 A5 1.96892 -0.00017 -0.00167 -0.00587 -0.00753 1.96139 A6 2.05424 0.00102 -0.00303 -0.00924 -0.01227 2.04197 A7 1.68167 0.00418 -0.00193 -0.00569 -0.00764 1.67403 A8 1.82010 -0.00071 -0.00173 0.00299 0.00129 1.82139 A9 1.99466 -0.00162 0.00006 -0.00116 -0.00113 1.99353 A10 1.79237 0.00013 0.00492 0.00971 0.01463 1.80699 A11 2.07881 -0.00200 -0.00106 -0.00310 -0.00420 2.07462 A12 2.04491 0.00072 -0.00036 -0.00211 -0.00248 2.04243 A13 1.83992 -0.00095 0.00009 -0.01624 -0.01609 1.82383 A14 1.78734 0.00082 0.00264 0.01339 0.01603 1.80337 A15 1.90880 -0.00012 -0.00469 -0.00199 -0.00663 1.90217 A16 1.74966 0.00030 -0.00341 -0.00480 -0.00815 1.74151 A17 2.06955 -0.00014 0.00521 0.01451 0.01971 2.08926 A18 2.07539 0.00011 0.00012 -0.00620 -0.00606 2.06934 A19 2.16046 0.00325 -0.00317 0.01571 0.01254 2.17300 A20 2.06705 -0.00097 -0.00374 0.00233 -0.00141 2.06563 A21 2.11488 -0.00439 0.00119 0.00345 0.00464 2.11953 A22 1.93343 -0.00022 0.00014 -0.00160 -0.00146 1.93197 A23 1.90924 0.00147 -0.00452 -0.00223 -0.00675 1.90249 A24 1.95466 0.00068 0.00118 0.00157 0.00275 1.95741 A25 1.96022 -0.00056 0.00054 -0.00087 -0.00033 1.95989 A26 1.89911 0.00006 -0.00022 -0.00044 -0.00066 1.89845 A27 1.91278 -0.00068 0.00074 0.00252 0.00320 1.91598 A28 2.09038 -0.00055 0.00000 0.00481 0.00480 2.09518 A29 1.98351 0.00034 -0.00102 0.00095 -0.00008 1.98343 A30 2.03045 0.00049 -0.00072 -0.00011 -0.00084 2.02961 A31 2.25068 0.00287 0.00063 0.00331 0.00330 2.25399 A32 2.20396 -0.00266 0.00061 -0.00081 -0.00084 2.20312 A33 1.82569 -0.00023 -0.00001 0.00034 0.00009 1.82577 A34 1.99430 -0.00042 -0.00015 0.00083 0.00069 1.99499 A35 2.10320 0.00012 -0.00114 -0.00245 -0.00359 2.09961 A36 2.05833 0.00037 -0.00014 0.00329 0.00314 2.06148 A37 2.14359 -0.00042 -0.00018 -0.00075 -0.00099 2.14260 A38 1.83647 -0.00011 -0.00008 -0.00018 -0.00027 1.83620 A39 1.85238 0.00654 -0.00271 -0.00689 -0.00959 1.84279 A40 1.91249 -0.00278 -0.00061 -0.00128 -0.00188 1.91061 A41 1.90054 -0.00113 -0.00032 -0.00298 -0.00328 1.89727 A42 1.93255 -0.00279 0.00102 0.00319 0.00417 1.93672 A43 1.95357 -0.00049 0.00179 0.00495 0.00670 1.96027 A44 1.91106 0.00070 0.00068 0.00251 0.00314 1.91420 A45 1.88986 0.00209 0.00014 0.00100 0.00114 1.89100 A46 1.81390 0.00030 -0.00010 0.00059 0.00047 1.81437 A47 1.92243 -0.00062 -0.00039 -0.00116 -0.00154 1.92089 A48 2.04132 -0.00185 0.00008 -0.00224 -0.00215 2.03917 A49 1.86979 -0.00054 0.00029 0.00061 0.00090 1.87069 A50 1.92489 0.00068 -0.00006 0.00114 0.00108 1.92597 A51 1.90624 0.00295 -0.00056 -0.00140 -0.00195 1.90429 A52 1.85936 -0.00043 -0.00035 -0.00073 -0.00110 1.85826 A53 1.89414 -0.00036 0.00004 -0.00112 -0.00108 1.89307 A54 1.97506 -0.00179 0.00136 0.00344 0.00482 1.97988 A55 1.89544 -0.00047 -0.00093 -0.00157 -0.00252 1.89292 A56 1.93184 0.00021 0.00041 0.00120 0.00161 1.93345 A57 1.95193 -0.00015 -0.00051 -0.00096 -0.00147 1.95047 A58 1.86251 -0.00112 -0.00020 0.00005 -0.00015 1.86236 A59 1.93693 0.00021 -0.00035 -0.00009 -0.00044 1.93648 A60 1.78437 0.00082 0.00046 -0.00029 0.00016 1.78453 A61 1.95518 -0.00033 0.00053 0.00145 0.00199 1.95717 A62 1.96618 0.00058 0.00010 -0.00027 -0.00017 1.96601 A63 1.76491 -0.00028 0.00026 0.00086 0.00110 1.76601 A64 1.97916 0.00004 0.00021 0.00002 0.00024 1.97940 A65 1.91611 0.00019 -0.00019 0.00039 0.00020 1.91632 A66 1.95062 -0.00065 -0.00005 -0.00084 -0.00088 1.94974 A67 1.94191 0.00084 -0.00013 0.00028 0.00016 1.94207 A68 1.90801 -0.00010 -0.00009 -0.00059 -0.00068 1.90733 A69 2.00070 -0.00088 -0.00035 -0.00012 -0.00045 2.00025 A70 2.09321 0.00006 0.00001 -0.00066 -0.00063 2.09259 A71 2.18757 0.00080 0.00036 0.00083 0.00116 2.18872 A72 2.24626 0.00042 0.00035 0.00255 0.00276 2.24902 A73 1.87364 -0.00020 -0.00008 -0.00078 -0.00074 1.87291 A74 2.16322 -0.00022 -0.00028 -0.00187 -0.00222 2.16100 A75 2.11635 0.00022 -0.00000 0.00055 0.00055 2.11690 A76 2.17742 0.00001 -0.00013 -0.00143 -0.00156 2.17586 A77 1.98940 -0.00022 0.00014 0.00087 0.00101 1.99041 A78 1.91509 0.00020 0.00010 0.00062 0.00067 1.91575 A79 2.28171 -0.00068 -0.00017 -0.00111 -0.00135 2.28036 A80 2.08603 0.00049 0.00016 0.00082 0.00098 2.08701 A81 1.97381 0.00035 0.00005 -0.00009 0.00008 1.97388 A82 2.10467 -0.00020 -0.00002 0.00008 -0.00002 2.10465 A83 2.20470 -0.00014 -0.00002 0.00002 -0.00009 2.20462 D1 -2.19883 0.00031 0.03062 0.03760 0.06825 -2.13058 D2 2.18139 0.00083 0.02736 0.02425 0.05158 2.23297 D3 -0.06809 0.00039 0.03023 0.03462 0.06485 -0.00324 D4 -2.97085 -0.00150 -0.02594 0.02402 -0.00198 -2.97283 D5 -1.10633 -0.00094 -0.02174 0.03119 0.00950 -1.09683 D6 1.15882 -0.00055 -0.02576 0.02300 -0.00276 1.15606 D7 2.62316 0.00108 -0.00614 0.03142 0.02531 2.64847 D8 0.77079 -0.00054 -0.01114 0.02095 0.00977 0.78056 D9 -1.44342 -0.00016 -0.00786 0.02687 0.01902 -1.42440 D10 -2.40321 -0.00124 -0.02511 0.00125 -0.02385 -2.42706 D11 -0.57300 -0.00001 -0.02084 0.01030 -0.01054 -0.58353 D12 1.68158 -0.00077 -0.02263 0.00911 -0.01353 1.66805 D13 3.01115 0.00115 0.00010 0.01229 0.01235 3.02350 D14 1.15703 0.00075 0.00150 0.00894 0.01047 1.16749 D15 -1.13599 0.00122 -0.00177 0.00519 0.00344 -1.13255 D16 0.99499 -0.00191 -0.03177 -0.04289 -0.07466 0.92034 D17 2.74107 0.00240 -0.03282 -0.04524 -0.07808 2.66300 D18 -1.22892 0.00033 -0.03013 -0.04235 -0.07247 -1.30139 D19 -1.49454 -0.00101 0.03756 -0.08097 -0.04349 -1.53803 D20 2.96554 -0.00132 0.04031 -0.07551 -0.03516 2.93038 D21 0.74870 -0.00189 0.04110 -0.07518 -0.03404 0.71466 D22 1.45740 -0.00181 -0.04596 -0.13479 -0.18083 1.27657 D23 -2.97499 -0.00108 -0.04426 -0.12641 -0.17063 3.13757 D24 -0.68613 -0.00077 -0.04336 -0.12859 -0.17190 -0.85804 D25 -1.78699 -0.00012 0.03393 0.02196 0.05586 -1.73113 D26 2.60343 0.00058 0.03411 0.03700 0.07115 2.67458 D27 0.31825 0.00042 0.03002 0.02614 0.05616 0.37441 D28 3.08089 -0.00322 -0.00505 -0.03602 -0.04108 3.03981 D29 0.99352 -0.00217 -0.00438 -0.03518 -0.03958 0.95394 D30 -1.09638 -0.00069 -0.00464 -0.03568 -0.04031 -1.13668 D31 -1.17456 0.00027 -0.00451 -0.01918 -0.02370 -1.19826 D32 -3.11228 -0.00001 -0.00470 -0.01842 -0.02311 -3.13539 D33 1.02272 -0.00012 -0.00447 -0.01806 -0.02253 1.00019 D34 -2.69105 0.00022 0.00198 0.01386 0.01584 -2.67521 D35 -0.50907 -0.00067 0.00208 0.01210 0.01419 -0.49488 D36 1.55274 -0.00000 0.00177 0.01320 0.01496 1.56770 D37 2.24099 0.00001 -0.00073 -0.01049 -0.01122 2.22977 D38 0.10211 0.00073 -0.00183 -0.01339 -0.01524 0.08687 D39 -1.97860 0.00091 -0.00214 -0.01382 -0.01597 -1.99457 D40 -0.36406 0.00027 -0.00184 0.00519 0.00334 -0.36072 D41 2.83683 0.00041 -0.00226 0.00420 0.00194 2.83877 D42 -2.87629 -0.00037 0.00115 -0.00345 -0.00231 -2.87860 D43 0.32460 -0.00023 0.00073 -0.00444 -0.00371 0.32090 D44 0.72799 0.00087 -0.00742 -0.02914 -0.03658 0.69141 D45 -1.31231 0.00010 -0.00744 -0.02923 -0.03667 -1.34898 D46 2.80104 0.00096 -0.00765 -0.02964 -0.03730 2.76374 D47 -2.50750 0.00050 0.00946 0.01750 0.02696 -2.48054 D48 1.73539 -0.00027 0.00944 0.01741 0.02687 1.76226 D49 -0.43445 0.00059 0.00923 0.01699 0.02624 -0.40821 D50 -0.07931 -0.00025 0.01474 0.04226 0.05708 -0.02223 D51 3.05113 -0.00045 0.01192 0.03228 0.04427 3.09540 D52 3.14047 0.00020 0.00066 0.00352 0.00420 -3.13852 D53 -0.01228 0.00001 -0.00216 -0.00646 -0.00861 -0.02089 D54 -3.05551 0.00020 -0.01142 -0.03011 -0.04143 -3.09694 D55 0.08702 0.00015 -0.01352 -0.03716 -0.05060 0.03642 D56 0.01067 0.00009 0.00216 0.00750 0.00965 0.02033 D57 -3.12999 0.00003 0.00007 0.00045 0.00048 -3.12950 D58 3.12962 0.00028 0.00086 0.01241 0.01329 -3.14028 D59 -0.07498 0.00009 0.00129 0.01340 0.01470 -0.06028 D60 0.51968 0.00004 0.00364 0.00814 0.01177 0.53145 D61 -2.68492 -0.00015 0.00407 0.00912 0.01319 -2.67173 D62 -3.08896 -0.00037 -0.00330 -0.02179 -0.02510 -3.11407 D63 0.06546 -0.00015 -0.00006 -0.01032 -0.01039 0.05507 D64 -0.46451 -0.00021 -0.00633 -0.01946 -0.02579 -0.49030 D65 2.68992 0.00002 -0.00308 -0.00799 -0.01108 2.67884 D66 3.11762 -0.00007 -0.00386 -0.01147 -0.01532 3.10230 D67 0.04212 0.00016 -0.00430 -0.01252 -0.01681 0.02530 D68 3.14072 -0.00013 0.00563 0.00710 0.01269 -3.12978 D69 0.00399 -0.00036 0.00546 0.00701 0.01246 0.01645 D70 -0.00380 0.00014 -0.00024 0.00081 0.00058 -0.00322 D71 -3.11570 -0.00007 -0.00343 -0.01310 -0.01650 -3.13220 D72 -0.00436 -0.00014 -0.00121 -0.00519 -0.00639 -0.01076 D73 3.13623 -0.00008 0.00103 0.00234 0.00340 3.13964 D74 0.93670 0.00190 0.00139 -0.00489 -0.00350 0.93320 D75 3.00468 0.00223 0.00142 -0.00459 -0.00318 3.00150 D76 -1.12608 0.00093 0.00219 -0.00184 0.00034 -1.12574 D77 3.01091 0.00093 -0.00040 -0.00877 -0.00918 3.00174 D78 -1.20429 0.00127 -0.00036 -0.00847 -0.00886 -1.21315 D79 0.94814 -0.00004 0.00041 -0.00572 -0.00534 0.94280 D80 -1.13458 -0.00050 0.00246 0.00024 0.00273 -1.13184 D81 0.93340 -0.00017 0.00249 0.00054 0.00305 0.93646 D82 3.08583 -0.00147 0.00326 0.00329 0.00657 3.09240 D83 0.70379 0.00049 -0.00165 -0.00578 -0.00743 0.69636 D84 2.79446 -0.00044 -0.00144 -0.00624 -0.00768 2.78677 D85 -1.34896 -0.00039 -0.00155 -0.00670 -0.00825 -1.35720 D86 2.78521 0.00229 -0.00150 -0.00538 -0.00688 2.77833 D87 -1.40731 0.00137 -0.00130 -0.00583 -0.00714 -1.41444 D88 0.73247 0.00141 -0.00141 -0.00629 -0.00770 0.72477 D89 -1.35632 0.00072 -0.00111 -0.00530 -0.00640 -1.36272 D90 0.73435 -0.00021 -0.00090 -0.00575 -0.00665 0.72769 D91 2.87412 -0.00016 -0.00101 -0.00621 -0.00722 2.86691 D92 -1.64245 0.00059 0.00110 0.00993 0.01103 -1.63142 D93 0.34418 -0.00033 0.00090 0.00944 0.01033 0.35451 D94 2.45350 0.00068 0.00156 0.00966 0.01121 2.46471 D95 2.54577 -0.00172 0.00122 0.01011 0.01134 2.55711 D96 -1.75080 -0.00264 0.00102 0.00963 0.01065 -1.74015 D97 0.35853 -0.00163 0.00168 0.00985 0.01153 0.37005 D98 0.41354 0.00002 0.00117 0.00880 0.00996 0.42350 D99 2.40016 -0.00090 0.00097 0.00832 0.00927 2.40943 D100 -1.77370 0.00011 0.00162 0.00854 0.01015 -1.76355 D101 1.42848 -0.00033 -0.00032 -0.00376 -0.00408 1.42440 D102 -0.68244 0.00009 -0.00069 -0.00390 -0.00459 -0.68704 D103 -2.82087 0.00007 -0.00045 -0.00274 -0.00319 -2.82406 D104 -0.62318 -0.00009 0.00013 -0.00258 -0.00245 -0.62563 D105 -2.73410 0.00034 -0.00025 -0.00272 -0.00296 -2.73706 D106 1.41067 0.00032 -0.00000 -0.00156 -0.00156 1.40910 D107 -2.72487 -0.00048 -0.00084 -0.00400 -0.00483 -2.72970 D108 1.44739 -0.00006 -0.00121 -0.00414 -0.00535 1.44204 D109 -0.69103 -0.00007 -0.00097 -0.00298 -0.00395 -0.69497 D110 0.01042 -0.00009 0.00157 0.00376 0.00532 0.01574 D111 3.12616 0.00007 0.00434 0.01584 0.02018 -3.13685 D112 3.14152 -0.00027 -0.00108 -0.00559 -0.00665 3.13487 D113 -0.02593 -0.00011 0.00169 0.00649 0.00821 -0.01772 D114 -0.03856 0.00030 -0.00086 0.01092 0.01004 -0.02853 D115 3.13515 0.00009 -0.00431 -0.00412 -0.00844 3.12671 D116 3.09797 0.00055 -0.00069 0.01102 0.01028 3.10825 D117 -0.01151 0.00033 -0.00413 -0.00403 -0.00819 -0.01970 Item Value Threshold Converged? Maximum Force 0.006536 0.002500 NO RMS Force 0.001155 0.001667 YES Maximum Displacement 0.380732 0.010000 NO RMS Displacement 0.044956 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.887137 0.000000 3 P 2.819847 5.441539 0.000000 4 O 1.594592 1.667471 4.077252 0.000000 5 O 1.619136 3.874237 1.664434 2.501837 0.000000 6 O 3.854065 1.591383 6.495999 2.420716 4.913110 7 O 1.586044 3.906405 3.249239 2.487249 2.562552 8 O 3.094308 1.616416 5.755711 2.594226 4.447254 9 O 3.504496 5.816860 1.591956 4.796825 2.575138 10 O 4.065546 6.361290 1.583478 4.983409 2.548070 11 O 8.558933 6.285253 11.140626 7.124706 9.565943 12 O 5.825820 4.223856 8.436649 4.612902 6.996366 13 O 1.491288 3.161292 3.359150 2.598190 2.585379 14 O 3.732989 1.469229 5.809465 2.636143 4.248781 15 O 3.078633 5.948448 1.482051 4.476905 2.563570 16 O 7.999191 8.342675 9.991680 8.093873 9.429071 17 N 4.400833 4.430455 6.831263 4.552389 6.009868 18 N 7.053149 6.011959 9.613394 6.222099 8.400371 19 N 5.260681 4.541152 7.904852 4.768981 6.797093 20 N 6.017497 6.261502 8.228027 6.134429 7.548348 21 N 8.233165 7.800824 10.551554 7.745781 9.600662 22 C 5.207288 2.660487 7.900733 3.842422 6.322565 23 C 7.078100 5.542760 9.701558 5.972587 8.324332 24 C 6.109669 3.901762 8.740211 4.702374 7.176266 25 C 7.536734 5.206824 10.227135 6.176487 8.670065 26 C 7.746178 5.770983 10.490183 6.582343 9.043595 27 C 5.121208 5.021515 7.575145 5.059042 6.705178 28 C 6.323158 5.628267 8.869160 5.750815 7.778654 29 C 7.054975 7.181117 9.238549 7.020883 8.530669 30 C 7.146100 6.838919 9.505767 6.790548 8.591252 31 C 8.145260 7.347861 10.571713 7.418181 9.462211 32 H 2.138796 4.787016 2.774384 3.316953 2.629014 33 H 2.666007 2.155426 5.107488 2.681941 3.972375 34 H 4.483772 6.832642 2.148196 5.337131 3.057242 35 H 3.334057 5.596361 2.156741 4.724267 2.865587 36 H 8.651890 6.257084 11.151456 7.143648 9.536724 37 H 3.685510 3.452586 6.271398 3.702595 5.298169 38 H 4.486496 5.051873 6.615089 4.969866 6.030111 39 H 4.615080 3.600605 7.346274 3.912853 6.104822 40 H 5.692149 2.885342 8.265453 4.275765 6.644984 41 H 5.345293 2.949268 8.129559 4.205635 6.637485 42 H 7.781790 6.299134 10.294212 6.619259 8.914572 43 H 6.273603 4.111802 8.726732 4.760085 7.128667 44 H 7.814209 5.256419 10.528903 6.463936 8.951182 45 H 8.824737 6.852272 11.561386 7.666857 10.123285 46 H 7.454483 5.514777 10.251464 6.422658 8.854146 47 H 8.964723 8.038541 11.363594 8.130803 10.210383 6 7 8 9 10 6 O 0.000000 7 O 4.356704 0.000000 8 O 2.519761 3.978593 0.000000 9 O 7.124909 4.320907 5.913765 0.000000 10 O 7.357912 4.486747 6.961178 2.428625 0.000000 11 O 4.805881 8.647656 6.829499 11.905724 11.850418 12 O 2.687471 5.640967 4.607822 9.309878 9.315357 13 O 4.396863 2.624273 2.698366 3.387272 4.776715 14 O 2.636036 5.023289 2.632385 5.952613 6.497484 15 O 6.790101 2.772153 6.053359 2.658789 2.635921 16 O 7.700879 6.929793 7.533309 10.772419 11.319204 17 N 4.469796 4.152992 3.191684 7.198186 8.293480 18 N 4.684609 6.464143 5.887641 10.522238 10.658788 19 N 3.748693 4.816549 3.911743 8.590416 9.161693 20 N 5.847949 5.208293 5.305867 8.857626 9.634236 21 N 6.651506 7.303803 7.448415 11.518993 11.671061 22 C 1.457876 5.687866 3.152119 8.428609 8.783968 23 C 4.045860 6.744735 5.694409 10.581267 10.633064 24 C 2.373345 6.281336 4.485793 9.470531 9.539208 25 C 3.788750 7.693194 5.549995 10.892790 11.066615 26 C 4.364510 7.658274 5.780112 11.195649 11.467222 27 C 4.623226 4.557453 4.070093 8.161375 8.962111 28 C 4.572240 5.669697 5.208795 9.698425 10.047437 29 C 6.502332 6.097001 6.407690 10.010992 10.561741 30 C 5.873909 6.267298 6.311123 10.374065 10.720629 31 C 6.028331 7.363818 7.199548 11.560452 11.602073 32 H 5.321689 0.979997 4.816813 3.943641 4.026915 33 H 3.347154 3.706365 0.993537 5.100597 6.392664 34 H 7.665804 4.602372 7.487599 3.274144 0.970347 35 H 6.942156 4.175946 5.436712 0.973757 3.320791 36 H 4.857226 8.871017 6.973772 11.887314 11.763428 37 H 3.655617 3.740481 2.185159 6.599168 7.688363 38 H 5.281901 4.137686 3.776152 6.908407 8.139922 39 H 2.735943 4.369034 3.186394 8.036530 8.531716 40 H 2.094763 6.395774 3.550676 8.675123 9.048647 41 H 2.084876 5.789526 2.836206 8.550571 9.165497 42 H 4.740146 7.378652 6.630293 11.270608 11.116746 43 H 2.628235 6.484947 5.032284 9.529573 9.355973 44 H 4.049428 8.154666 5.498821 11.048301 11.392010 45 H 5.441001 8.684999 6.835561 12.280747 12.532432 46 H 4.297691 7.418967 5.235582 10.843262 11.338770 47 H 6.619059 8.199568 8.030136 12.403660 12.310329 11 12 13 14 15 11 O 0.000000 12 O 3.167582 0.000000 13 O 9.115187 6.473280 0.000000 14 O 6.797906 5.293560 3.872109 0.000000 15 O 11.277838 8.357820 3.646998 6.622264 0.000000 16 O 8.870858 6.432014 8.099007 9.791103 9.035230 17 N 7.629968 4.919204 3.998230 5.747011 6.403751 18 N 4.327680 2.332084 7.549708 7.267797 9.202557 19 N 5.659852 2.948745 5.423613 5.928130 7.503775 20 N 7.936547 5.225875 5.951370 7.683953 7.467746 21 N 6.388252 4.507390 8.675917 9.168701 9.846204 22 C 3.737762 2.409163 5.529163 3.348860 8.186105 23 C 2.919548 1.435137 7.635726 6.615503 9.499459 24 C 2.462392 1.434963 6.660955 4.640086 8.894410 25 C 1.422517 2.392834 7.943966 5.826921 10.354410 26 C 2.369192 2.340319 8.086670 6.661833 10.411440 27 C 7.049346 4.295428 5.049765 6.429311 7.018047 28 C 5.381394 2.893535 6.661602 6.996103 8.365637 29 C 7.810458 5.287552 7.178703 8.623024 8.409385 30 C 6.505716 4.171458 7.456023 8.248256 8.809965 31 C 5.163386 3.596266 8.683038 8.627944 10.019015 32 H 9.595182 6.568738 3.009846 5.801353 1.941642 33 H 7.808750 5.478590 1.872079 2.956345 5.433460 34 H 11.991271 9.414562 5.371722 7.075857 2.720616 35 H 11.739944 9.105399 2.837221 5.826939 2.864838 36 H 0.970268 3.676973 9.239010 6.572921 11.406703 37 H 7.251714 4.582088 3.272365 4.742459 6.042764 38 H 8.623100 5.840717 3.937900 6.325392 6.060242 39 H 5.192377 2.349415 4.882568 4.978630 7.104654 40 H 3.918439 3.362765 5.943957 3.060583 8.723548 41 H 4.169865 2.736815 5.414671 3.766030 8.324828 42 H 2.738375 2.083281 8.474697 7.300433 10.084931 43 H 2.532538 2.064115 6.997135 4.650671 8.971447 44 H 2.085986 3.277529 8.056085 5.686734 10.755270 45 H 2.496728 3.304120 9.157050 7.700467 11.448089 46 H 3.315701 2.731832 7.606606 6.455139 10.153919 47 H 4.985675 4.013991 9.583148 9.245829 10.844783 16 17 18 19 20 16 O 0.000000 17 N 4.607676 0.000000 18 N 4.599002 4.806248 0.000000 19 N 4.090669 2.334340 2.483224 0.000000 20 N 2.297148 2.311003 4.085255 2.395634 0.000000 21 N 3.065245 5.458987 2.253022 3.579915 3.763567 22 C 7.864719 4.862174 4.377409 3.801095 6.111863 23 C 6.006384 5.412994 1.441174 3.149151 5.218760 24 C 7.681196 5.571250 3.554096 3.904286 6.290338 25 C 8.017637 6.338319 3.697452 4.515690 6.842860 26 C 6.747795 5.750352 2.535554 3.699039 5.824587 27 C 3.477940 1.374024 3.665571 1.399818 1.295500 28 C 3.594123 3.567982 1.373666 1.379181 2.726318 29 C 1.219525 3.633156 3.606293 2.872090 1.413772 30 C 2.384264 4.098106 2.214885 2.430752 2.418743 31 C 4.272864 5.746443 1.396077 3.548790 4.492058 32 H 7.298082 4.795749 7.273941 5.631863 5.709834 33 H 7.796461 3.308016 6.648592 4.513970 5.527877 34 H 11.289875 8.611447 10.681170 9.333707 9.752905 35 H 10.250611 6.552109 10.202876 8.130562 8.281921 36 H 9.696844 8.145800 5.159745 6.305582 8.643225 37 H 5.489537 1.011421 4.954381 2.523669 3.207245 38 H 4.642544 1.010094 5.628195 3.213893 2.454582 39 H 5.037242 2.570577 2.765288 1.013391 3.257668 40 H 8.928664 5.724933 5.384116 4.853756 7.132095 41 H 7.305444 4.165890 4.193446 3.255691 5.480400 42 H 6.587530 6.421493 2.052243 4.136310 6.066677 43 H 8.486658 6.408651 4.290807 4.799472 7.143755 44 H 8.618317 6.552294 4.551339 4.998072 7.297771 45 H 7.103897 6.629210 3.019158 4.543327 6.468535 46 H 6.304263 5.000263 2.695402 3.162236 5.202092 47 H 5.195261 6.787875 2.158061 4.538706 5.570867 21 22 23 24 25 21 N 0.000000 22 C 6.520898 0.000000 23 C 3.631482 3.481231 0.000000 24 C 5.798526 1.521653 2.347845 0.000000 25 C 5.880026 2.568530 2.367380 1.550719 0.000000 26 C 4.552980 3.322384 1.534653 2.397834 1.529318 27 C 4.091276 4.884041 4.520956 5.215823 5.867115 28 C 2.257794 4.485474 2.542320 4.105821 4.481549 29 C 2.593153 6.646888 4.956780 6.504054 6.893921 30 C 1.384062 5.858938 3.627817 5.441312 5.721786 31 C 1.303581 5.755969 2.530669 4.821985 4.799530 32 H 7.923555 6.664677 7.635452 7.246598 8.660964 33 H 8.041119 4.124494 6.571703 5.438343 6.538095 34 H 11.594353 9.115385 10.697507 9.735850 11.279128 35 H 11.151457 8.176411 10.323540 9.284340 10.647243 36 H 7.271059 3.821812 3.723468 2.699799 1.962994 37 H 5.969408 4.148804 5.303712 5.044004 5.939248 38 H 6.004827 5.798224 6.336812 6.534990 7.342460 39 H 4.297925 2.902539 2.984912 3.150683 4.014087 40 H 7.562083 1.094816 4.364070 2.169384 2.907411 41 H 6.208733 1.094474 3.530932 2.185867 2.804483 42 H 3.889223 4.224361 1.096084 2.854695 2.750443 43 H 6.491465 2.139317 3.034355 1.097291 2.194558 44 H 6.687605 2.634720 3.340751 2.213359 1.099592 45 H 4.702704 4.353714 2.208677 3.356813 2.183079 46 H 4.544896 3.248211 2.166244 2.815549 2.180156 47 H 2.130928 6.255954 2.808228 5.120967 4.922235 26 27 28 29 30 26 C 0.000000 27 C 5.034075 0.000000 28 C 3.372691 2.334704 0.000000 29 C 5.690270 2.378936 2.459455 0.000000 30 C 4.470683 2.725235 1.376168 1.469337 0.000000 31 C 3.533629 4.457406 2.191665 3.581792 2.135753 32 H 8.593760 5.223380 6.435923 6.588543 6.895470 33 H 6.726898 4.393922 5.847269 6.742225 6.832965 34 H 11.638226 9.155604 10.112142 10.581745 10.717576 35 H 10.869997 7.602050 9.296677 9.501251 9.946102 36 H 3.226233 7.680915 6.153746 8.605816 7.333691 37 H 5.590930 2.074253 3.880720 4.440501 4.670141 38 H 6.735333 2.005343 4.326154 3.863897 4.623738 39 H 3.532146 2.101857 2.060661 3.822094 3.288337 40 H 3.981992 5.881794 5.554840 7.710408 6.929079 41 H 3.156836 4.244458 4.087426 6.094348 5.425552 42 H 2.174044 5.472901 3.351643 5.635836 4.220194 43 H 3.270195 6.082777 4.942191 7.328558 6.233847 44 H 2.200634 6.257564 5.163324 7.481051 6.418470 45 H 1.091680 5.822122 4.000244 6.154250 4.877934 46 H 1.095044 4.377243 3.093499 5.225228 4.198041 47 H 3.740090 5.521062 3.220139 4.611543 3.193308 31 32 33 34 35 31 C 0.000000 32 H 8.081913 0.000000 33 H 7.908418 4.412207 0.000000 34 H 11.540077 4.063120 6.983760 0.000000 35 H 11.249368 3.860363 4.546426 4.109392 0.000000 36 H 6.048889 9.818327 7.942820 11.924457 11.773728 37 H 6.059442 4.486895 2.354451 8.066275 5.990607 38 H 6.449914 4.598383 3.635262 8.457817 6.202466 39 H 4.024649 5.270864 3.891903 8.735596 7.636759 40 H 6.744608 7.354150 4.474968 9.443244 8.456970 41 H 5.577875 6.756859 3.824744 9.539005 8.177785 42 H 2.628426 8.238243 7.503695 11.108605 11.082987 43 H 5.451067 7.421696 5.934615 9.508836 9.453249 44 H 5.685125 9.133606 6.489253 11.688890 10.760514 45 H 3.643377 9.606426 7.779561 12.681219 11.947813 46 H 3.776851 8.348318 6.152498 11.572183 10.433154 47 H 1.082045 8.921740 8.785244 12.210376 12.139959 36 37 38 39 40 36 H 0.000000 37 H 7.665992 0.000000 38 H 9.135328 1.717029 0.000000 39 H 5.721785 2.344889 3.504749 0.000000 40 H 3.758356 4.936998 6.632328 3.965114 0.000000 41 H 4.421810 3.525094 5.131476 2.499997 1.789799 42 H 3.535782 6.314396 7.315514 3.972543 5.002108 43 H 2.447819 5.817436 7.332126 3.990832 2.447300 44 H 2.325424 6.093236 7.558577 4.480414 2.644992 45 H 3.429979 6.557616 7.594049 4.520568 4.909166 46 H 4.078151 4.891257 5.984037 3.107737 3.948975 47 H 5.875055 7.045632 7.514358 4.904824 7.170832 41 42 43 44 45 41 H 0.000000 42 H 4.457390 0.000000 43 H 3.071349 3.206346 0.000000 44 H 2.704381 3.820526 2.834300 0.000000 45 H 4.175689 2.458191 4.091671 2.710617 0.000000 46 H 2.727169 3.063485 3.852211 2.450032 1.783366 47 H 6.190745 2.485045 5.618467 5.861109 3.607237 46 47 46 H 0.000000 47 H 4.223329 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.916792 0.057603 0.023986 2 15 0 -1.105153 -2.054121 0.794796 3 15 0 -5.548440 0.656284 -0.793050 4 8 0 -1.910856 -1.127050 -0.332964 5 8 0 -4.281672 -0.419736 -0.704611 6 8 0 0.281333 -2.093148 0.014646 7 8 0 -2.357510 1.267617 -0.835435 8 8 0 -0.821448 -1.038363 2.019765 9 8 0 -6.360753 0.427388 0.556793 10 8 0 -6.538051 -0.028786 -1.822007 11 8 0 4.678937 -3.757282 -0.979450 12 8 0 2.649702 -1.325108 -0.997007 13 8 0 -3.105605 0.294653 1.484156 14 8 0 -1.772014 -3.322269 1.119959 15 8 0 -5.016266 2.002532 -1.110669 16 8 0 3.418675 4.935302 0.262657 17 7 0 0.524417 1.854659 2.096666 18 7 0 4.063745 0.525068 -0.870717 19 7 0 2.205880 1.052037 0.690387 20 7 0 1.965334 3.391497 1.146600 21 7 0 4.809812 2.625960 -1.195905 22 6 0 1.474986 -2.677345 0.614069 23 6 0 4.023870 -0.912191 -0.969091 24 6 0 2.532752 -2.658439 -0.479641 25 6 0 3.944261 -3.061419 0.020340 26 6 0 4.624445 -1.703599 0.200586 27 6 0 1.582078 2.160629 1.274670 28 6 0 3.267524 1.366118 -0.132052 29 6 0 3.073844 3.769161 0.354561 30 6 0 3.734894 2.646142 -0.324257 31 6 0 4.974981 1.370638 -1.506084 32 1 0 -3.078391 1.889262 -1.068423 33 1 0 -1.675920 -0.608056 2.287773 34 1 0 -6.455429 0.342080 -2.714870 35 1 0 -5.895124 0.789720 1.331459 36 1 0 4.267870 -4.624500 -1.122201 37 1 0 0.054731 0.963403 2.007054 38 1 0 -0.060301 2.648331 2.316850 39 1 0 1.672648 0.215507 0.483406 40 1 0 1.259095 -3.702317 0.932572 41 1 0 1.763041 -2.074935 1.481247 42 1 0 4.517932 -1.186299 -1.908329 43 1 0 2.204295 -3.318884 -1.292030 44 1 0 3.903307 -3.641599 0.953515 45 1 0 5.711933 -1.787394 0.154618 46 1 0 4.337408 -1.238300 1.149390 47 1 0 5.726787 0.968772 -2.172502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1818776 0.0700732 0.0564452 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4112.9502990765 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66323614 A.U. after 12 cycles Convg = 0.3781D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008071977 RMS 0.001450547 Step number 37 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.05D-01 RLast= 4.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00383 0.00566 0.00633 0.00735 Eigenvalues --- 0.01163 0.01398 0.01764 0.01991 0.02308 Eigenvalues --- 0.02328 0.02374 0.02621 0.02734 0.02943 Eigenvalues --- 0.03043 0.03078 0.03239 0.03519 0.03623 Eigenvalues --- 0.03720 0.04306 0.04474 0.04799 0.04976 Eigenvalues --- 0.05248 0.05405 0.05456 0.05527 0.05609 Eigenvalues --- 0.05669 0.05771 0.05892 0.06105 0.06412 Eigenvalues --- 0.06837 0.07167 0.07388 0.07731 0.08433 Eigenvalues --- 0.09233 0.11486 0.11598 0.12047 0.12395 Eigenvalues --- 0.13661 0.14065 0.14262 0.14592 0.14804 Eigenvalues --- 0.15309 0.15646 0.15663 0.15979 0.16016 Eigenvalues --- 0.16031 0.16206 0.16276 0.16551 0.16932 Eigenvalues --- 0.17142 0.17773 0.18078 0.18592 0.20264 Eigenvalues --- 0.20346 0.20596 0.21560 0.22027 0.22380 Eigenvalues --- 0.23403 0.23546 0.23751 0.24229 0.24947 Eigenvalues --- 0.25022 0.25028 0.25097 0.25464 0.26080 Eigenvalues --- 0.27538 0.27645 0.28366 0.31321 0.33913 Eigenvalues --- 0.34064 0.34268 0.34278 0.34302 0.34380 Eigenvalues --- 0.34486 0.35616 0.37240 0.38467 0.39612 Eigenvalues --- 0.40456 0.41698 0.44061 0.44738 0.45076 Eigenvalues --- 0.48022 0.50464 0.51091 0.51633 0.54224 Eigenvalues --- 0.55616 0.56467 0.58499 0.59324 0.59994 Eigenvalues --- 0.60998 0.61297 0.61870 0.64927 0.67256 Eigenvalues --- 0.73638 0.76817 0.76935 0.78282 0.80523 Eigenvalues --- 0.82851 0.90645 0.93659 0.94767 0.95616 Eigenvalues --- 0.97702 0.98771 0.99661 1.00067 1.00463 Eigenvalues --- 1.03484 1.05177 1.14377 3.76056 30.84207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.03686 0.62087 -1.89382 0.18914 0.70352 DIIS coeff's: 0.06973 0.18813 0.41848 -1.00292 0.30240 DIIS coeff's: 0.36092 0.00670 Cosine: 0.256 > 0.000 Length: 3.659 GDIIS step was calculated using 12 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.12513207 RMS(Int)= 0.00529399 Iteration 2 RMS(Cart)= 0.01449622 RMS(Int)= 0.00020249 Iteration 3 RMS(Cart)= 0.00017475 RMS(Int)= 0.00017590 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017590 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01334 0.00354 0.00914 -0.00074 0.00840 3.02174 R2 3.05972 0.00500 0.00657 -0.00407 0.00250 3.06223 R3 2.99719 -0.00049 0.00690 -0.00208 0.00483 3.00202 R4 2.81813 0.00001 -0.00642 0.00286 -0.00355 2.81457 R5 3.15106 -0.00266 -0.01351 0.00338 -0.01013 3.14093 R6 3.00728 0.00328 0.00295 -0.00063 0.00232 3.00960 R7 3.05458 -0.00283 -0.00036 -0.00341 -0.00377 3.05081 R8 2.77644 0.00073 0.00043 0.00016 0.00058 2.77702 R9 3.14532 -0.00715 -0.01424 0.00366 -0.01058 3.13475 R10 3.00836 -0.00189 0.00036 -0.00287 -0.00251 3.00585 R11 2.99234 0.00233 0.00640 -0.00113 0.00527 2.99761 R12 2.80067 0.00341 0.00274 -0.00044 0.00230 2.80297 R13 2.75499 -0.00385 -0.00792 -0.00233 -0.01025 2.74473 R14 1.85193 0.00722 0.00818 0.00028 0.00847 1.86039 R15 1.87751 -0.00144 -0.00715 0.00201 -0.00514 1.87237 R16 1.84013 0.00138 0.00142 0.00034 0.00176 1.84190 R17 1.83369 0.00185 0.00216 0.00041 0.00258 1.83627 R18 2.68817 -0.00071 -0.00269 0.00077 -0.00192 2.68625 R19 1.83354 -0.00010 -0.00019 0.00008 -0.00011 1.83343 R20 2.71202 0.00042 -0.00319 -0.00202 -0.00524 2.70678 R21 2.71169 0.00064 -0.00070 -0.00060 -0.00123 2.71045 R22 2.30457 -0.00015 0.00013 -0.00022 -0.00009 2.30448 R23 2.59653 -0.00164 -0.00250 -0.00025 -0.00275 2.59378 R24 1.91131 0.00007 0.00022 -0.00044 -0.00022 1.91109 R25 1.90880 0.00033 0.00116 -0.00071 0.00045 1.90925 R26 2.72342 0.00079 0.00316 -0.00094 0.00222 2.72564 R27 2.59585 -0.00013 0.00085 0.00038 0.00102 2.59687 R28 2.63820 0.00066 0.00139 -0.00040 0.00079 2.63900 R29 2.64527 0.00029 -0.00028 0.00169 0.00140 2.64667 R30 2.60627 -0.00117 -0.00165 0.00153 -0.00021 2.60606 R31 1.91503 0.00023 0.00022 0.00030 0.00052 1.91555 R32 2.44814 -0.00017 0.00103 -0.00034 0.00074 2.44888 R33 2.67164 0.00060 0.00003 0.00012 0.00024 2.67188 R34 2.61550 0.00078 0.00114 0.00035 0.00176 2.61725 R35 2.46341 -0.00061 -0.00053 -0.00009 -0.00054 2.46287 R36 2.87551 0.00168 0.00113 -0.00026 0.00087 2.87638 R37 2.06890 0.00023 0.00091 0.00002 0.00092 2.06983 R38 2.06826 0.00047 0.00135 0.00011 0.00147 2.06972 R39 2.90007 0.00003 0.00099 -0.00013 0.00078 2.90086 R40 2.07130 0.00015 0.00042 0.00033 0.00075 2.07205 R41 2.93043 0.00074 0.00419 0.00065 0.00490 2.93534 R42 2.07358 0.00003 -0.00024 0.00004 -0.00020 2.07338 R43 2.88999 -0.00135 0.00012 -0.00128 -0.00118 2.88881 R44 2.07793 0.00014 0.00014 0.00025 0.00039 2.07832 R45 2.06298 0.00006 0.00037 -0.00035 0.00002 2.06299 R46 2.06933 -0.00004 -0.00034 0.00039 0.00005 2.06938 R47 2.60058 -0.00019 -0.00106 0.00016 -0.00088 2.59971 R48 2.77665 0.00053 0.00219 -0.00074 0.00147 2.77812 R49 2.04477 0.00030 0.00112 -0.00047 0.00066 2.04542 A1 1.78445 0.00204 0.00310 0.00347 0.00678 1.79122 A2 1.79572 -0.00047 -0.00757 -0.00099 -0.00831 1.78741 A3 2.00110 -0.00266 0.00121 0.00128 0.00251 2.00361 A4 1.85286 -0.00115 -0.01052 0.00312 -0.00731 1.84554 A5 1.96139 -0.00048 0.00532 -0.00848 -0.00327 1.95812 A6 2.04197 0.00271 0.00628 0.00244 0.00865 2.05062 A7 1.67403 0.00569 0.01243 -0.00548 0.00700 1.68103 A8 1.82139 -0.00280 -0.00187 0.00241 0.00039 1.82178 A9 1.99353 -0.00144 -0.00245 0.00151 -0.00082 1.99271 A10 1.80699 -0.00110 -0.00999 -0.00002 -0.00994 1.79705 A11 2.07462 -0.00165 0.00139 -0.00128 0.00026 2.07488 A12 2.04243 0.00171 0.00126 0.00195 0.00324 2.04567 A13 1.82383 -0.00014 -0.00873 -0.00361 -0.01247 1.81136 A14 1.80337 -0.00058 -0.00434 0.00410 -0.00030 1.80307 A15 1.90217 0.00037 0.00536 -0.00114 0.00432 1.90649 A16 1.74151 0.00111 0.01093 0.00239 0.01330 1.75481 A17 2.08926 -0.00108 -0.00466 -0.00040 -0.00524 2.08402 A18 2.06934 0.00031 0.00036 -0.00093 -0.00064 2.06870 A19 2.17300 -0.00071 0.02138 -0.00550 0.01587 2.18888 A20 2.06563 -0.00115 0.00871 -0.00917 -0.00045 2.06518 A21 2.11953 -0.00502 -0.00271 0.00019 -0.00252 2.11701 A22 1.93197 -0.00050 0.00762 -0.00734 0.00029 1.93226 A23 1.90249 0.00227 0.01858 0.00210 0.02067 1.92316 A24 1.95741 0.00014 0.00458 -0.00492 -0.00035 1.95707 A25 1.95989 -0.00032 -0.01339 0.00833 -0.00506 1.95483 A26 1.89845 0.00011 0.00012 0.00073 0.00085 1.89930 A27 1.91598 -0.00085 0.00136 -0.00203 -0.00042 1.91555 A28 2.09518 -0.00090 0.00696 -0.00026 0.00682 2.10201 A29 1.98343 0.00050 0.00758 -0.00057 0.00713 1.99057 A30 2.02961 0.00059 0.00436 0.00065 0.00515 2.03476 A31 2.25399 0.00121 -0.00172 -0.00075 -0.00091 2.25308 A32 2.20312 -0.00120 -0.00168 -0.00028 -0.00037 2.20275 A33 1.82577 -0.00002 -0.00118 0.00125 0.00066 1.82643 A34 1.99499 -0.00033 0.00159 -0.00191 -0.00036 1.99463 A35 2.09961 0.00026 0.00490 -0.00493 -0.00003 2.09958 A36 2.06148 -0.00001 0.00397 -0.00186 0.00233 2.06380 A37 2.14260 -0.00040 -0.00114 0.00078 -0.00012 2.14248 A38 1.83620 -0.00008 -0.00034 0.00048 0.00022 1.83642 A39 1.84279 0.00807 0.00858 0.00620 0.01476 1.85755 A40 1.91061 -0.00302 0.00267 -0.00026 0.00242 1.91303 A41 1.89727 -0.00169 0.00113 -0.00110 -0.00015 1.89712 A42 1.93672 -0.00285 -0.00222 -0.00056 -0.00251 1.93421 A43 1.96027 -0.00128 -0.00644 -0.00369 -0.00994 1.95033 A44 1.91420 0.00088 -0.00370 -0.00035 -0.00376 1.91044 A45 1.89100 0.00124 0.00178 -0.00358 -0.00180 1.88920 A46 1.81437 0.00051 0.00219 0.00086 0.00307 1.81744 A47 1.92089 -0.00026 0.00242 0.00053 0.00292 1.92381 A48 2.03917 -0.00164 -0.00133 -0.00250 -0.00385 2.03532 A49 1.87069 -0.00023 -0.00303 0.00201 -0.00099 1.86970 A50 1.92597 0.00045 -0.00152 0.00257 0.00106 1.92703 A51 1.90429 0.00284 0.00095 0.00266 0.00361 1.90789 A52 1.85826 -0.00016 -0.00018 0.00194 0.00191 1.86017 A53 1.89307 -0.00048 0.00073 -0.00223 -0.00146 1.89161 A54 1.97988 -0.00235 -0.00712 -0.00085 -0.00805 1.97183 A55 1.89292 0.00001 0.00914 -0.00181 0.00746 1.90039 A56 1.93345 0.00025 -0.00359 0.00033 -0.00336 1.93009 A57 1.95047 -0.00005 -0.00070 0.00179 0.00106 1.95152 A58 1.86236 -0.00086 0.00086 0.00104 0.00187 1.86423 A59 1.93648 0.00018 0.00148 -0.00009 0.00141 1.93790 A60 1.78453 0.00047 -0.00017 -0.00150 -0.00152 1.78301 A61 1.95717 -0.00029 -0.00204 -0.00020 -0.00228 1.95490 A62 1.96601 0.00055 0.00053 -0.00107 -0.00057 1.96544 A63 1.76601 -0.00029 0.00166 0.00030 0.00200 1.76801 A64 1.97940 0.00002 0.00082 -0.00205 -0.00125 1.97815 A65 1.91632 0.00016 -0.00161 0.00241 0.00080 1.91711 A66 1.94974 -0.00044 0.00090 -0.00064 0.00026 1.95000 A67 1.94207 0.00066 -0.00065 0.00047 -0.00020 1.94187 A68 1.90733 -0.00009 -0.00100 -0.00037 -0.00137 1.90596 A69 2.00025 -0.00101 -0.00059 0.00124 0.00062 2.00087 A70 2.09259 0.00044 0.00087 -0.00151 -0.00066 2.09193 A71 2.18872 0.00057 -0.00005 0.00004 0.00005 2.18878 A72 2.24902 -0.00045 -0.00040 -0.00027 -0.00034 2.24868 A73 1.87291 0.00003 0.00082 -0.00103 -0.00048 1.87242 A74 2.16100 0.00042 -0.00052 0.00125 0.00086 2.16186 A75 2.11690 0.00023 0.00091 -0.00023 0.00062 2.11752 A76 2.17586 0.00014 -0.00074 0.00032 -0.00049 2.17538 A77 1.99041 -0.00037 -0.00017 -0.00011 -0.00014 1.99027 A78 1.91575 0.00001 0.00001 0.00019 0.00027 1.91602 A79 2.28036 -0.00012 -0.00047 0.00014 -0.00034 2.28002 A80 2.08701 0.00012 0.00046 -0.00035 0.00008 2.08709 A81 1.97388 0.00005 0.00065 -0.00091 -0.00060 1.97329 A82 2.10465 -0.00004 -0.00066 0.00064 0.00017 2.10483 A83 2.20462 -0.00001 -0.00003 0.00027 0.00044 2.20506 D1 -2.13058 0.00027 -0.10976 0.03831 -0.07151 -2.20209 D2 2.23297 0.00099 -0.09744 0.03416 -0.06321 2.16977 D3 -0.00324 -0.00039 -0.10048 0.03095 -0.06955 -0.07279 D4 -2.97283 -0.00157 0.15953 -0.01790 0.14180 -2.83103 D5 -1.09683 -0.00169 0.14978 -0.01669 0.13291 -0.96392 D6 1.15606 0.00059 0.15332 -0.01714 0.13619 1.29226 D7 2.64847 0.00153 0.06553 0.00067 0.06611 2.71458 D8 0.78056 -0.00015 0.06774 -0.00377 0.06415 0.84471 D9 -1.42440 -0.00052 0.06533 0.00317 0.06841 -1.35599 D10 -2.42706 -0.00026 0.12315 -0.02068 0.10249 -2.32457 D11 -0.58353 -0.00024 0.11614 -0.02188 0.09421 -0.48932 D12 1.66805 -0.00122 0.11455 -0.01642 0.09816 1.76621 D13 3.02350 0.00005 0.00399 0.01349 0.01772 3.04121 D14 1.16749 0.00157 0.00479 0.01251 0.01717 1.18466 D15 -1.13255 0.00157 0.01111 0.01084 0.02185 -1.11070 D16 0.92034 -0.00240 0.08041 -0.02255 0.05787 0.97821 D17 2.66300 0.00256 0.09015 -0.02773 0.06248 2.72548 D18 -1.30139 0.00063 0.08434 -0.02795 0.05633 -1.24507 D19 -1.53803 0.00043 -0.23469 0.02998 -0.20498 -1.74300 D20 2.93038 -0.00053 -0.24263 0.02718 -0.21536 2.71502 D21 0.71466 -0.00076 -0.24341 0.02643 -0.21682 0.49784 D22 1.27657 -0.00108 0.05954 -0.07200 -0.01266 1.26391 D23 3.13757 -0.00137 0.05573 -0.06779 -0.01204 3.12553 D24 -0.85804 -0.00073 0.06237 -0.06718 -0.00464 -0.86268 D25 -1.73113 0.00008 -0.12083 0.03133 -0.08934 -1.82047 D26 2.67458 0.00004 -0.11335 0.03339 -0.08008 2.59450 D27 0.37441 0.00029 -0.11683 0.03248 -0.08439 0.29002 D28 3.03981 -0.00246 -0.01092 -0.00538 -0.01629 3.02352 D29 0.95394 -0.00208 -0.01509 -0.00808 -0.02305 0.93089 D30 -1.13668 -0.00035 -0.01286 -0.00684 -0.01982 -1.15650 D31 -1.19826 0.00024 0.00559 0.00343 0.00908 -1.18918 D32 -3.13539 0.00019 0.00564 0.00377 0.00935 -3.12604 D33 1.00019 -0.00004 0.00351 0.00446 0.00797 1.00816 D34 -2.67521 0.00034 0.00381 0.00218 0.00596 -2.66925 D35 -0.49488 -0.00063 0.00446 -0.00219 0.00223 -0.49265 D36 1.56770 0.00004 0.00504 0.00153 0.00656 1.57427 D37 2.22977 -0.00070 -0.00896 0.00428 -0.00468 2.22509 D38 0.08687 0.00059 -0.00081 0.00261 0.00180 0.08867 D39 -1.99457 0.00064 0.00313 0.00233 0.00548 -1.98909 D40 -0.36072 0.00027 0.01936 0.00081 0.02015 -0.34057 D41 2.83877 0.00031 0.01496 0.00493 0.01983 2.85861 D42 -2.87860 -0.00028 -0.01385 0.00088 -0.01292 -2.89152 D43 0.32090 -0.00024 -0.01825 0.00499 -0.01324 0.30766 D44 0.69141 0.00059 0.00680 0.00460 0.01144 0.70285 D45 -1.34898 0.00005 0.00350 0.00770 0.01122 -1.33775 D46 2.76374 0.00083 0.00895 0.00441 0.01339 2.77713 D47 -2.48054 0.00004 -0.02670 0.01523 -0.01149 -2.49203 D48 1.76226 -0.00050 -0.03000 0.01833 -0.01171 1.75055 D49 -0.40821 0.00028 -0.02455 0.01504 -0.00954 -0.41775 D50 -0.02223 -0.00047 -0.02711 0.01018 -0.01707 -0.03930 D51 3.09540 -0.00047 -0.02305 0.00789 -0.01532 3.08008 D52 -3.13852 0.00001 0.00074 0.00133 0.00206 -3.13646 D53 -0.02089 0.00001 0.00481 -0.00096 0.00381 -0.01708 D54 -3.09694 0.00052 0.02423 -0.00704 0.01698 -3.07996 D55 0.03642 0.00047 0.02703 -0.00746 0.01942 0.05584 D56 0.02033 0.00011 -0.00291 0.00146 -0.00143 0.01890 D57 -3.12950 0.00005 -0.00011 0.00104 0.00101 -3.12849 D58 -3.14028 -0.00013 0.00481 -0.00218 0.00257 -3.13772 D59 -0.06028 -0.00018 0.00951 -0.00661 0.00288 -0.05740 D60 0.53145 0.00005 -0.01697 0.01496 -0.00187 0.52958 D61 -2.67173 -0.00000 -0.01227 0.01052 -0.00155 -2.67328 D62 -3.11407 -0.00003 -0.00995 0.00336 -0.00656 -3.12062 D63 0.05507 -0.00003 -0.01465 0.00602 -0.00855 0.04652 D64 -0.49030 -0.00012 0.01128 -0.01437 -0.00296 -0.49326 D65 2.67884 -0.00012 0.00659 -0.01171 -0.00495 2.67389 D66 3.10230 0.00040 0.01517 0.00008 0.01530 3.11761 D67 0.02530 0.00050 0.01030 0.00463 0.01493 0.04024 D68 -3.12978 -0.00034 -0.02047 -0.00576 -0.02622 3.12719 D69 0.01645 -0.00056 -0.02337 -0.00142 -0.02482 -0.00837 D70 -0.00322 0.00018 0.00337 0.00064 0.00400 0.00078 D71 -3.13220 0.00014 0.00086 0.00253 0.00334 -3.12886 D72 -0.01076 -0.00017 -0.00023 -0.00129 -0.00154 -0.01229 D73 3.13964 -0.00011 -0.00323 -0.00084 -0.00414 3.13549 D74 0.93320 0.00156 -0.00695 -0.01644 -0.02344 0.90977 D75 3.00150 0.00181 -0.01102 -0.01272 -0.02366 2.97784 D76 -1.12574 0.00053 -0.01394 -0.01422 -0.02803 -1.15376 D77 3.00174 0.00120 0.00028 -0.01340 -0.01313 2.98861 D78 -1.21315 0.00146 -0.00378 -0.00968 -0.01336 -1.22651 D79 0.94280 0.00017 -0.00671 -0.01118 -0.01772 0.92508 D80 -1.13184 -0.00069 -0.00973 -0.01694 -0.02692 -1.15876 D81 0.93646 -0.00044 -0.01379 -0.01323 -0.02714 0.90931 D82 3.09240 -0.00172 -0.01672 -0.01473 -0.03151 3.06090 D83 0.69636 0.00064 -0.00597 0.00169 -0.00425 0.69211 D84 2.78677 -0.00005 -0.00348 0.00014 -0.00332 2.78345 D85 -1.35720 -0.00003 -0.00539 0.00000 -0.00538 -1.36258 D86 2.77833 0.00164 -0.00288 -0.00361 -0.00649 2.77184 D87 -1.41444 0.00095 -0.00040 -0.00516 -0.00556 -1.42000 D88 0.72477 0.00096 -0.00231 -0.00530 -0.00762 0.71715 D89 -1.36272 0.00044 -0.00925 -0.00063 -0.00989 -1.37261 D90 0.72769 -0.00024 -0.00676 -0.00218 -0.00896 0.71874 D91 2.86691 -0.00023 -0.00867 -0.00232 -0.01102 2.85589 D92 -1.63142 0.00057 -0.00380 -0.00317 -0.00700 -1.63842 D93 0.35451 -0.00020 -0.00318 -0.00203 -0.00522 0.34929 D94 2.46471 0.00060 -0.00362 -0.00430 -0.00794 2.45678 D95 2.55711 -0.00145 -0.00068 -0.00727 -0.00798 2.54912 D96 -1.74015 -0.00222 -0.00006 -0.00612 -0.00620 -1.74635 D97 0.37005 -0.00142 -0.00050 -0.00839 -0.00892 0.36113 D98 0.42350 0.00004 -0.00495 -0.00453 -0.00943 0.41407 D99 2.40943 -0.00073 -0.00434 -0.00339 -0.00764 2.40179 D100 -1.76355 0.00007 -0.00478 -0.00566 -0.01036 -1.77391 D101 1.42440 -0.00028 0.00566 0.00292 0.00858 1.43298 D102 -0.68704 0.00007 0.00330 0.00545 0.00876 -0.67828 D103 -2.82406 0.00002 0.00442 0.00605 0.01049 -2.81357 D104 -0.62563 -0.00009 0.00618 0.00117 0.00734 -0.61829 D105 -2.73706 0.00026 0.00381 0.00371 0.00752 -2.72955 D106 1.40910 0.00022 0.00494 0.00430 0.00924 1.41835 D107 -2.72970 -0.00030 0.00843 0.00285 0.01126 -2.71844 D108 1.44204 0.00005 0.00607 0.00539 0.01144 1.45349 D109 -0.69497 -0.00000 0.00719 0.00599 0.01317 -0.68181 D110 0.01574 -0.00011 -0.00523 0.00023 -0.00497 0.01078 D111 -3.13685 -0.00008 -0.00308 -0.00142 -0.00440 -3.14124 D112 3.13487 -0.00013 -0.00135 -0.00194 -0.00335 3.13153 D113 -0.01772 -0.00009 0.00081 -0.00359 -0.00278 -0.02049 D114 -0.02853 0.00016 0.01744 0.00337 0.02085 -0.00768 D115 3.12671 0.00012 0.01474 0.00542 0.02013 -3.13634 D116 3.10825 0.00039 0.02045 -0.00114 0.01940 3.12765 D117 -0.01970 0.00035 0.01775 0.00091 0.01868 -0.00101 Item Value Threshold Converged? Maximum Force 0.008072 0.002500 NO RMS Force 0.001451 0.001667 YES Maximum Displacement 0.630210 0.010000 NO RMS Displacement 0.128227 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.898231 0.000000 3 P 2.815770 5.497669 0.000000 4 O 1.599038 1.662110 4.062983 0.000000 5 O 1.620460 3.920404 1.658836 2.513148 0.000000 6 O 3.829744 1.592610 6.471653 2.425168 4.937170 7 O 1.588599 3.878503 3.159248 2.484450 2.558582 8 O 3.079657 1.614422 5.789549 2.588785 4.449829 9 O 3.613019 6.042361 1.590627 4.898093 2.557170 10 O 4.028273 6.400416 1.586267 4.914976 2.545468 11 O 8.544350 6.287975 11.099023 7.153587 9.614388 12 O 5.792247 4.238117 8.324522 4.641542 6.997922 13 O 1.489408 3.188404 3.427585 2.602516 2.582140 14 O 3.788597 1.469537 5.975349 2.631084 4.358556 15 O 2.998460 5.883411 1.483269 4.398850 2.563770 16 O 7.875896 8.330649 9.663612 8.082904 9.274281 17 N 4.265486 4.404102 6.628175 4.508727 5.864333 18 N 6.976972 6.010912 9.410011 6.233912 8.342808 19 N 5.150093 4.523471 7.696612 4.749231 6.694913 20 N 5.899028 6.249564 7.959886 6.122070 7.408162 21 N 8.149647 7.802724 10.291512 7.764241 9.517874 22 C 5.179102 2.655034 7.882751 3.840601 6.344868 23 C 7.026197 5.546839 9.556596 5.993246 8.306499 24 C 6.087814 3.908320 8.689771 4.722431 7.205939 25 C 7.501213 5.201365 10.171265 6.188126 8.691553 26 C 7.686780 5.764458 10.376621 6.589217 9.028312 27 C 4.997589 5.003723 7.341109 5.035490 6.573456 28 C 6.227545 5.620962 8.642682 5.750863 7.690763 29 C 6.938886 7.171064 8.944203 7.014122 8.394212 30 C 7.046237 6.833413 9.240855 6.794652 8.486904 31 C 8.073273 7.352204 10.343590 7.440466 9.403335 32 H 2.144528 4.774293 2.681634 3.332423 2.649645 33 H 2.720518 2.166143 5.215571 2.719834 4.013927 34 H 4.420588 6.828127 2.148367 5.248557 3.094414 35 H 3.478168 5.848554 2.155986 4.864684 2.840545 36 H 8.646171 6.256560 11.138374 7.169519 9.601076 37 H 3.562174 3.426168 6.118366 3.657259 5.175627 38 H 4.360761 5.035033 6.402846 4.937733 5.875632 39 H 4.513023 3.585787 7.167964 3.890547 6.018981 40 H 5.675698 2.871929 8.293263 4.264382 6.686950 41 H 5.315899 2.951766 8.112113 4.211304 6.650991 42 H 7.748220 6.313786 10.155965 6.656083 8.918364 43 H 6.287321 4.137216 8.714916 4.804570 7.200815 44 H 7.765269 5.233518 10.489734 6.455127 8.964424 45 H 8.763912 6.845340 11.440540 7.674966 10.107709 46 H 7.380233 5.503993 10.132119 6.418570 8.819523 47 H 8.903011 8.046394 11.145273 8.159590 10.167453 6 7 8 9 10 6 O 0.000000 7 O 4.263329 0.000000 8 O 2.509251 3.950312 0.000000 9 O 7.274979 4.349996 6.149715 0.000000 10 O 7.284903 4.300342 6.989429 2.443298 0.000000 11 O 4.818432 8.545230 6.816165 12.049503 11.737577 12 O 2.693106 5.518355 4.624047 9.380863 9.101906 13 O 4.381557 2.631815 2.690964 3.625519 4.856872 14 O 2.637571 5.034288 2.633514 6.281946 6.686248 15 O 6.637028 2.619340 5.941949 2.654619 2.638881 16 O 7.671446 6.765085 7.530331 10.613343 10.866986 17 N 4.428845 4.000038 3.181179 7.198726 8.046633 18 N 4.670547 6.302846 5.888728 10.510118 10.336467 19 N 3.711893 4.638563 3.905643 8.586634 8.868810 20 N 5.818091 5.054602 5.302480 8.773830 9.278453 21 N 6.638349 7.149229 7.450848 11.437049 11.271833 22 C 1.452450 5.585940 3.144022 8.607847 8.725198 23 C 4.042358 6.603739 5.696302 10.627103 10.381621 24 C 2.382655 6.173374 4.486398 9.606503 9.418124 25 C 3.790149 7.571957 5.530117 11.036254 10.950283 26 C 4.357031 7.512672 5.763181 11.290105 11.277289 27 C 4.587603 4.389405 4.064064 8.125989 8.653856 28 C 4.548162 5.498399 5.207298 9.667097 9.711941 29 C 6.474633 5.931861 6.405197 9.896585 10.153853 30 C 5.851555 6.100870 6.310168 10.294562 10.333320 31 C 6.020056 7.210410 7.203138 11.514148 11.237322 32 H 5.242585 0.984477 4.774510 3.927847 3.856667 33 H 3.356598 3.781827 0.990817 5.391237 6.504984 34 H 7.535072 4.361477 7.453229 3.269144 0.971712 35 H 7.137775 4.283619 5.711851 0.974690 3.334176 36 H 4.869903 8.778087 6.956526 12.052274 11.689840 37 H 3.617784 3.606667 2.176319 6.652773 7.501385 38 H 5.251411 4.020354 3.773302 6.882034 7.890559 39 H 2.699859 4.193809 3.189072 8.062238 8.272987 40 H 2.092146 6.308463 3.535768 8.899383 9.057437 41 H 2.080642 5.694321 2.835738 8.747131 9.114858 42 H 4.749471 7.253248 6.640162 11.310978 10.857882 43 H 2.661212 6.410344 5.049022 9.684278 9.268180 44 H 4.038853 8.024939 5.455594 11.218041 11.317106 45 H 5.434631 8.536510 6.816241 12.370101 12.331894 46 H 4.284546 7.264219 5.213484 10.943165 11.156694 47 H 6.616566 8.053046 8.035076 12.362481 11.948032 11 12 13 14 15 11 O 0.000000 12 O 3.175019 0.000000 13 O 9.094361 6.442813 0.000000 14 O 6.782769 5.295052 3.955487 0.000000 15 O 11.089341 8.110047 3.585703 6.665235 0.000000 16 O 8.874644 6.433062 7.954867 9.780136 8.551237 17 N 7.622093 4.923749 3.844291 5.729142 6.032452 18 N 4.337325 2.329281 7.466843 7.259227 8.846940 19 N 5.657664 2.948715 5.309090 5.910723 7.130296 20 N 7.933334 5.232383 5.810677 7.674566 7.032684 21 N 6.396015 4.509498 8.575062 9.164885 9.436577 22 C 3.732728 2.412105 5.511634 3.335023 8.019027 23 C 2.928346 1.432365 7.579950 6.608519 9.206330 24 C 2.464638 1.434310 6.643430 4.633344 8.702752 25 C 1.421501 2.396148 7.905482 5.808955 10.139951 26 C 2.369524 2.341314 8.021223 6.646250 10.130125 27 C 7.045221 4.300245 4.911575 6.415044 6.614530 28 C 5.385049 2.894244 6.557537 6.985040 7.979215 29 C 7.812420 5.290786 7.043144 8.613275 7.953266 30 C 6.509543 4.173110 7.340776 8.239660 8.386789 31 C 5.175348 3.596758 8.598082 8.624376 9.643511 32 H 9.495941 6.438352 2.993639 5.844162 1.777849 33 H 7.801545 5.520852 1.923271 2.950067 5.415408 34 H 11.801207 9.113299 5.402645 7.233033 2.707145 35 H 11.938854 9.253013 3.109958 6.149758 2.860491 36 H 0.970210 3.679353 9.229342 6.553359 11.252853 37 H 7.246642 4.592305 3.135023 4.725116 5.730170 38 H 8.619881 5.853757 3.780893 6.316466 5.686707 39 H 5.198029 2.353505 4.787257 4.964156 6.769580 40 H 3.909778 3.363295 5.942899 3.035088 8.602377 41 H 4.143386 2.745028 5.391396 3.759995 8.142653 42 H 2.757062 2.083246 8.435323 7.302033 9.810030 43 H 2.530296 2.062413 7.015255 4.658977 8.836393 44 H 2.086252 3.277207 8.003711 5.654149 10.546639 45 H 2.495045 3.303302 9.087448 7.683859 11.155464 46 H 3.314168 2.736891 7.525194 6.439807 9.854902 47 H 5.002484 4.013430 9.508292 9.244179 10.485043 16 17 18 19 20 16 O 0.000000 17 N 4.607135 0.000000 18 N 4.599070 4.806210 0.000000 19 N 4.091849 2.334211 2.483407 0.000000 20 N 2.297618 2.309630 4.086191 2.396675 0.000000 21 N 3.065639 5.458953 2.252698 3.580718 3.765186 22 C 7.855092 4.850513 4.372546 3.789427 6.101339 23 C 6.007273 5.413205 1.442348 3.149202 5.219863 24 C 7.675689 5.564408 3.550019 3.895817 6.285280 25 C 8.008985 6.323483 3.697166 4.505627 6.828059 26 C 6.738311 5.739950 2.533898 3.692697 5.809079 27 C 3.478573 1.372570 3.666428 1.400558 1.295892 28 C 3.594162 3.567167 1.374205 1.379070 2.726749 29 C 1.219479 3.632045 3.606941 2.873123 1.413898 30 C 2.384630 4.097020 2.214553 2.430802 2.419398 31 C 4.273131 5.746950 1.396496 3.549848 4.493831 32 H 7.027778 4.565741 7.071822 5.401927 5.458493 33 H 7.830664 3.321466 6.679178 4.536533 5.559217 34 H 10.704740 8.267618 10.246443 8.933995 9.280076 35 H 10.199253 6.630863 10.284433 8.214745 8.292642 36 H 9.697388 8.132966 5.165329 6.298448 8.636739 37 H 5.491898 1.011306 4.959042 2.526551 3.210371 38 H 4.644191 1.010333 5.633763 3.218152 2.457724 39 H 5.035503 2.570823 2.767895 1.013665 3.259095 40 H 8.921033 5.714127 5.381254 4.844642 7.122452 41 H 7.305434 4.172689 4.191422 3.259082 5.480001 42 H 6.589653 6.424474 2.052818 4.137810 6.071499 43 H 8.485903 6.409221 4.286134 4.794951 7.147162 44 H 8.597140 6.520680 4.545918 4.976349 7.265949 45 H 7.094644 6.619289 3.018426 4.538858 6.451923 46 H 6.286537 4.986557 2.690575 3.153884 5.176865 47 H 5.195892 6.788723 2.158832 4.539948 5.573026 21 22 23 24 25 21 N 0.000000 22 C 6.514872 0.000000 23 C 3.631872 3.478945 0.000000 24 C 5.795647 1.522114 2.344695 0.000000 25 C 5.873889 2.564278 2.369162 1.553314 0.000000 26 C 4.540614 3.320671 1.535068 2.397910 1.528692 27 C 4.092678 4.872747 4.521917 5.209507 5.853615 28 C 2.258388 4.477187 2.543321 4.100202 4.474746 29 C 2.594501 6.637352 4.957967 6.499021 6.883526 30 C 1.384990 5.850202 3.628106 5.436168 5.713000 31 C 1.303296 5.752394 2.531854 4.820352 4.798595 32 H 7.701954 6.568649 7.473041 7.143353 8.536214 33 H 8.080339 4.117406 6.596624 5.450866 6.520195 34 H 11.068153 8.987161 10.346088 9.539801 11.080256 35 H 11.175395 8.401086 10.451501 9.477923 10.845488 36 H 7.277165 3.812819 3.727886 2.698258 1.962620 37 H 5.974841 4.140101 5.308557 5.041469 5.927880 38 H 6.010866 5.791402 6.342877 6.534707 7.330259 39 H 4.300112 2.898359 2.990327 3.148708 4.014722 40 H 7.557523 1.095304 4.362713 2.168358 2.905909 41 H 6.203510 1.095249 3.526034 2.179835 2.777608 42 H 3.891655 4.227047 1.096483 2.857098 2.758920 43 H 6.492176 2.145152 3.028067 1.097184 2.194333 44 H 6.672540 2.623294 3.340157 2.214194 1.099800 45 H 4.687853 4.351985 2.208184 3.356163 2.182713 46 H 4.522993 3.251305 2.167209 2.819997 2.179481 47 H 2.131204 6.254474 2.809678 5.120959 4.925748 26 27 28 29 30 26 C 0.000000 27 C 5.022632 0.000000 28 C 3.365193 2.334965 0.000000 29 C 5.678376 2.379311 2.459796 0.000000 30 C 4.458767 2.725556 1.375705 1.470116 0.000000 31 C 3.526780 4.459116 2.192978 3.583096 2.136462 32 H 8.426636 4.977460 6.209337 6.328614 6.655341 33 H 6.716572 4.419287 5.877620 6.776256 6.867889 34 H 11.349658 8.738835 9.661592 10.047177 10.205822 35 H 11.033473 7.655544 9.360566 9.489973 9.969307 36 H 3.226455 7.672494 6.153516 8.604646 7.334670 37 H 5.584839 2.076785 3.884528 4.443442 4.673894 38 H 6.725725 2.008748 4.330722 3.866578 4.628092 39 H 3.537827 2.102739 2.062173 3.821874 3.288775 40 H 3.985245 5.871805 5.548701 7.702529 6.922125 41 H 3.139738 4.247283 4.086654 6.093444 5.422284 42 H 2.175478 5.476785 3.354127 5.639373 4.222675 43 H 3.266208 6.083554 4.939701 7.329432 6.233181 44 H 2.199833 6.228298 5.146755 7.457019 6.398599 45 H 1.091689 5.811083 3.993785 6.141923 4.865511 46 H 1.095069 4.359684 3.080372 5.204180 4.177190 47 H 3.737071 5.523082 3.221741 4.613256 3.194474 31 32 33 34 35 31 C 0.000000 32 H 7.878045 0.000000 33 H 7.945560 4.466360 0.000000 34 H 11.055072 3.844860 7.044680 0.000000 35 H 11.304163 3.908084 4.869434 4.104194 0.000000 36 H 6.058629 9.738068 7.928945 11.784194 11.984878 37 H 6.065370 4.296834 2.368551 7.793280 6.115527 38 H 6.456576 4.383670 3.659247 8.114531 6.251742 39 H 4.027862 5.063113 3.922021 8.379709 7.745301 40 H 6.742567 7.281076 4.448419 9.391535 8.711307 41 H 5.573508 6.653194 3.818197 9.408454 8.422997 42 H 2.630270 8.096307 7.540141 10.751715 11.207683 43 H 5.450221 7.364407 5.967606 9.358476 9.660691 44 H 5.678668 9.000704 6.435535 11.534011 10.973332 45 H 3.634791 9.432725 7.764812 12.377617 12.107626 46 H 3.763169 8.163232 6.130623 11.287516 10.600007 47 H 1.082392 8.731419 8.822993 11.729358 12.199897 36 37 38 39 40 36 H 0.000000 37 H 7.655416 0.000000 38 H 9.127664 1.719876 0.000000 39 H 5.721389 2.349437 3.509904 0.000000 40 H 3.744013 4.927305 6.624595 3.962628 0.000000 41 H 4.391978 3.536651 5.140065 2.519456 1.788458 42 H 3.550247 6.322842 7.326032 3.978381 5.004343 43 H 2.442005 5.823117 7.342086 3.990953 2.446224 44 H 2.329179 6.064079 7.526448 4.471372 2.641573 45 H 3.430542 6.551748 7.583502 4.527422 4.912783 46 H 4.077280 4.882775 5.967669 3.116484 3.959744 47 H 5.890103 7.051934 7.521525 4.908300 7.170773 41 42 43 44 45 41 H 0.000000 42 H 4.454511 0.000000 43 H 3.070837 3.204459 0.000000 44 H 2.660433 3.828663 2.836457 0.000000 45 H 4.156691 2.456132 4.085160 2.714286 0.000000 46 H 2.715640 3.064079 3.854033 2.445276 1.782529 47 H 6.185802 2.485855 5.617236 5.862065 3.602336 46 47 46 H 0.000000 47 H 4.214321 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.891679 -0.059017 0.106242 2 15 0 -1.050582 -2.189914 0.791357 3 15 0 -5.430756 0.702526 -0.843339 4 8 0 -1.923291 -1.270315 -0.283504 5 8 0 -4.284130 -0.473579 -0.611471 6 8 0 0.326692 -2.131785 -0.006228 7 8 0 -2.303099 1.139285 -0.754740 8 8 0 -0.786997 -1.203119 2.041604 9 8 0 -6.457252 0.471451 0.349559 10 8 0 -6.277609 0.150881 -2.065947 11 8 0 4.793055 -3.612798 -1.043291 12 8 0 2.655322 -1.265280 -1.045204 13 8 0 -3.057259 0.162372 1.569767 14 8 0 -1.646479 -3.500922 1.084113 15 8 0 -4.760061 2.018166 -0.982439 16 8 0 3.144100 4.994397 0.355442 17 7 0 0.400129 1.746924 2.130332 18 7 0 3.978994 0.644405 -0.882279 19 7 0 2.102869 1.051670 0.693030 20 7 0 1.778892 3.365308 1.227979 21 7 0 4.644275 2.780699 -1.143611 22 6 0 1.545020 -2.693745 0.550092 23 6 0 4.006790 -0.792206 -1.007758 24 6 0 2.597940 -2.608608 -0.545783 25 6 0 4.025975 -2.955914 -0.042911 26 6 0 4.644697 -1.571512 0.150772 27 6 0 1.441378 2.117263 1.316330 28 6 0 3.150608 1.431713 -0.119155 29 6 0 2.858395 3.811281 0.431179 30 6 0 3.566178 2.733803 -0.275450 31 6 0 4.858317 1.542780 -1.490485 32 1 0 -2.994319 1.819980 -0.922270 33 1 0 -1.646928 -0.855786 2.390311 34 1 0 -6.068156 0.615755 -2.893138 35 1 0 -6.090062 0.748611 1.208847 36 1 0 4.415380 -4.492646 -1.199931 37 1 0 -0.030505 0.837454 2.029549 38 1 0 -0.209181 2.509176 2.392029 39 1 0 1.599732 0.202738 0.461328 40 1 0 1.369851 -3.734889 0.841684 41 1 0 1.829632 -2.110642 1.432452 42 1 0 4.515889 -1.024162 -1.950779 43 1 0 2.307180 -3.271996 -1.369912 44 1 0 4.004067 -3.543106 0.886758 45 1 0 5.734715 -1.605441 0.100845 46 1 0 4.341428 -1.131199 1.106456 47 1 0 5.624707 1.190013 -2.168551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1779103 0.0722760 0.0577380 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4125.9126798661 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66249395 A.U. after 13 cycles Convg = 0.3705D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024469895 RMS 0.002412869 Step number 38 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.52D-01 RLast= 5.47D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00163 0.00379 0.00463 0.00630 0.00730 Eigenvalues --- 0.01157 0.01386 0.01736 0.01986 0.02299 Eigenvalues --- 0.02308 0.02342 0.02581 0.02685 0.02806 Eigenvalues --- 0.03037 0.03064 0.03205 0.03511 0.03593 Eigenvalues --- 0.03726 0.04213 0.04458 0.04783 0.04966 Eigenvalues --- 0.05242 0.05318 0.05438 0.05494 0.05626 Eigenvalues --- 0.05666 0.05752 0.05895 0.06074 0.06430 Eigenvalues --- 0.06834 0.07124 0.07372 0.07696 0.08414 Eigenvalues --- 0.09223 0.11466 0.11621 0.12033 0.12316 Eigenvalues --- 0.13699 0.14089 0.14379 0.14576 0.14849 Eigenvalues --- 0.15318 0.15629 0.15647 0.15976 0.16015 Eigenvalues --- 0.16032 0.16198 0.16248 0.16489 0.16951 Eigenvalues --- 0.17168 0.17746 0.18049 0.18591 0.20232 Eigenvalues --- 0.20383 0.20563 0.21424 0.22084 0.22320 Eigenvalues --- 0.23205 0.23456 0.23751 0.24225 0.24950 Eigenvalues --- 0.24989 0.25026 0.25088 0.25386 0.25861 Eigenvalues --- 0.27421 0.27564 0.28325 0.30710 0.33913 Eigenvalues --- 0.34064 0.34253 0.34275 0.34302 0.34381 Eigenvalues --- 0.34486 0.35525 0.37216 0.38451 0.39596 Eigenvalues --- 0.40321 0.41699 0.42188 0.44073 0.45041 Eigenvalues --- 0.47901 0.50866 0.51104 0.51863 0.54488 Eigenvalues --- 0.55375 0.56137 0.57992 0.59642 0.60918 Eigenvalues --- 0.61135 0.61821 0.62011 0.65721 0.67704 Eigenvalues --- 0.73572 0.76831 0.76868 0.78209 0.80584 Eigenvalues --- 0.81153 0.87533 0.91608 0.93788 0.95609 Eigenvalues --- 0.97416 0.98506 0.99417 0.99926 1.00207 Eigenvalues --- 1.02164 1.12037 1.15147 3.73301 30.71214 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.25610 0.52146 0.22244 Cosine: 0.984 > 0.840 Length: 1.012 GDIIS step was calculated using 3 of the last 38 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.12102876 RMS(Int)= 0.00456494 Iteration 2 RMS(Cart)= 0.01227766 RMS(Int)= 0.00006436 Iteration 3 RMS(Cart)= 0.00011720 RMS(Int)= 0.00001720 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02174 0.00223 -0.00243 -0.00210 -0.00453 3.01722 R2 3.06223 0.01251 0.00150 -0.00186 -0.00036 3.06187 R3 3.00202 -0.00440 -0.00327 -0.00121 -0.00448 2.99753 R4 2.81457 -0.00044 0.00103 0.00353 0.00456 2.81914 R5 3.14093 -0.00238 0.00438 0.00365 0.00804 3.14897 R6 3.00960 0.00282 -0.00026 -0.00129 -0.00155 3.00805 R7 3.05081 -0.00205 0.00204 -0.00374 -0.00171 3.04911 R8 2.77702 0.00035 -0.00032 0.00041 0.00009 2.77711 R9 3.13475 -0.00083 0.00127 0.00468 0.00595 3.14070 R10 3.00585 -0.00096 0.00220 -0.00463 -0.00244 3.00341 R11 2.99761 0.00009 -0.00205 -0.00184 -0.00389 2.99372 R12 2.80297 0.00263 -0.00082 0.00193 0.00111 2.80408 R13 2.74473 -0.00219 0.00427 -0.00419 0.00009 2.74482 R14 1.86039 0.00491 -0.00391 0.00545 0.00154 1.86193 R15 1.87237 -0.00214 0.00165 0.00266 0.00432 1.87669 R16 1.84190 0.00001 -0.00129 0.00165 0.00037 1.84226 R17 1.83627 0.00077 -0.00127 0.00088 -0.00039 1.83588 R18 2.68625 -0.00035 0.00094 -0.00078 0.00016 2.68641 R19 1.83343 -0.00005 0.00006 -0.00005 0.00002 1.83345 R20 2.70678 0.00119 0.00310 -0.00277 0.00033 2.70711 R21 2.71045 0.00065 0.00062 -0.00064 -0.00002 2.71043 R22 2.30448 0.00006 -0.00005 -0.00003 -0.00007 2.30441 R23 2.59378 -0.00161 0.00159 -0.00035 0.00123 2.59501 R24 1.91109 -0.00006 -0.00003 0.00060 0.00057 1.91167 R25 1.90925 -0.00024 -0.00037 0.00053 0.00016 1.90941 R26 2.72564 0.00049 -0.00128 0.00112 -0.00016 2.72548 R27 2.59687 -0.00037 -0.00059 0.00057 -0.00002 2.59685 R28 2.63900 0.00022 -0.00027 0.00013 -0.00015 2.63885 R29 2.64667 0.00002 -0.00079 0.00150 0.00071 2.64739 R30 2.60606 -0.00102 -0.00014 0.00083 0.00068 2.60674 R31 1.91555 0.00002 -0.00036 0.00053 0.00017 1.91572 R32 2.44888 -0.00006 -0.00051 -0.00006 -0.00057 2.44831 R33 2.67188 0.00017 0.00037 -0.00038 -0.00001 2.67187 R34 2.61725 0.00007 -0.00066 0.00031 -0.00034 2.61691 R35 2.46287 -0.00030 0.00020 -0.00017 0.00003 2.46290 R36 2.87638 0.00122 -0.00026 0.00013 -0.00013 2.87625 R37 2.06983 0.00002 -0.00044 0.00034 -0.00009 2.06973 R38 2.06972 0.00025 -0.00066 0.00066 -0.00000 2.06972 R39 2.90086 -0.00013 -0.00060 0.00057 -0.00003 2.90083 R40 2.07205 0.00003 -0.00038 0.00028 -0.00010 2.07195 R41 2.93534 -0.00009 -0.00249 0.00253 0.00004 2.93538 R42 2.07338 0.00012 0.00024 -0.00024 -0.00000 2.07337 R43 2.88881 -0.00072 0.00065 -0.00076 -0.00011 2.88870 R44 2.07832 0.00005 -0.00018 0.00016 -0.00002 2.07830 R45 2.06299 0.00008 0.00002 -0.00001 0.00001 2.06300 R46 2.06938 -0.00013 -0.00008 0.00004 -0.00004 2.06934 R47 2.59971 0.00016 0.00043 -0.00046 -0.00003 2.59967 R48 2.77812 0.00011 -0.00087 0.00075 -0.00012 2.77800 R49 2.04542 0.00006 -0.00038 0.00034 -0.00004 2.04539 A1 1.79122 -0.00436 -0.00571 0.00742 0.00171 1.79293 A2 1.78741 -0.00356 0.00421 -0.00007 0.00414 1.79155 A3 2.00361 -0.00168 -0.00130 -0.00013 -0.00144 2.00217 A4 1.84554 0.00858 0.00228 -0.00146 0.00081 1.84635 A5 1.95812 -0.00202 0.00328 -0.00688 -0.00359 1.95452 A6 2.05062 0.00275 -0.00296 0.00225 -0.00071 2.04991 A7 1.68103 0.00564 -0.00280 -0.00371 -0.00651 1.67452 A8 1.82178 -0.00179 -0.00046 -0.00102 -0.00148 1.82030 A9 1.99271 -0.00182 0.00069 0.00060 0.00129 1.99400 A10 1.79705 -0.00208 0.00331 0.00175 0.00506 1.80211 A11 2.07488 -0.00143 0.00059 -0.00195 -0.00136 2.07352 A12 2.04567 0.00192 -0.00149 0.00324 0.00175 2.04742 A13 1.81136 0.00019 0.01027 -0.00076 0.00952 1.82088 A14 1.80307 -0.00197 -0.00267 0.00661 0.00393 1.80700 A15 1.90649 0.00747 -0.00139 -0.00844 -0.00984 1.89665 A16 1.75481 -0.00095 -0.00646 -0.00230 -0.00878 1.74603 A17 2.08402 -0.00257 -0.00039 0.00722 0.00686 2.09088 A18 2.06870 -0.00233 0.00146 -0.00167 -0.00020 2.06849 A19 2.18888 -0.00067 -0.01166 0.00046 -0.01120 2.17767 A20 2.06518 0.02447 0.00052 -0.00780 -0.00728 2.05791 A21 2.11701 -0.00487 0.00067 0.00081 0.00149 2.11849 A22 1.93226 -0.00147 0.00009 -0.00497 -0.00488 1.92738 A23 1.92316 0.00093 -0.01109 0.00526 -0.00583 1.91733 A24 1.95707 0.00062 -0.00028 0.00306 0.00278 1.95985 A25 1.95483 0.00003 0.00307 -0.00154 0.00153 1.95636 A26 1.89930 0.00002 -0.00039 0.00041 0.00002 1.89932 A27 1.91555 -0.00044 -0.00032 0.00055 0.00024 1.91580 A28 2.10201 -0.00061 -0.00491 0.00372 -0.00107 2.10093 A29 1.99057 0.00016 -0.00423 0.00154 -0.00258 1.98799 A30 2.03476 0.00042 -0.00291 0.00204 -0.00074 2.03402 A31 2.25308 0.00146 -0.00005 0.00019 0.00020 2.25328 A32 2.20275 -0.00121 0.00037 -0.00016 0.00027 2.20302 A33 1.82643 -0.00026 -0.00041 0.00021 -0.00017 1.82626 A34 1.99463 -0.00022 0.00009 -0.00063 -0.00053 1.99410 A35 2.09958 0.00028 0.00065 -0.00200 -0.00136 2.09822 A36 2.06380 -0.00019 -0.00194 0.00103 -0.00093 2.06288 A37 2.14248 -0.00026 0.00025 -0.00025 0.00003 2.14251 A38 1.83642 -0.00024 -0.00008 0.00002 -0.00006 1.83636 A39 1.85755 0.00589 -0.00707 0.00656 -0.00051 1.85704 A40 1.91303 -0.00211 -0.00110 0.00101 -0.00009 1.91294 A41 1.89712 -0.00138 0.00067 -0.00090 -0.00024 1.89687 A42 1.93421 -0.00250 0.00075 -0.00024 0.00054 1.93475 A43 1.95033 -0.00046 0.00472 -0.00447 0.00026 1.95059 A44 1.91044 0.00062 0.00168 -0.00169 0.00001 1.91045 A45 1.88920 0.00140 0.00086 0.00031 0.00117 1.89037 A46 1.81744 -0.00010 -0.00191 0.00104 -0.00086 1.81658 A47 1.92381 -0.00011 -0.00146 0.00143 -0.00003 1.92378 A48 2.03532 -0.00087 0.00267 -0.00319 -0.00053 2.03480 A49 1.86970 -0.00050 0.00043 -0.00065 -0.00022 1.86948 A50 1.92703 0.00025 -0.00082 0.00132 0.00050 1.92753 A51 1.90789 0.00251 -0.00180 0.00173 -0.00006 1.90783 A52 1.86017 -0.00021 -0.00094 0.00081 -0.00013 1.86004 A53 1.89161 -0.00045 0.00106 -0.00108 -0.00001 1.89159 A54 1.97183 -0.00212 0.00393 -0.00431 -0.00039 1.97144 A55 1.90039 -0.00011 -0.00399 0.00442 0.00044 1.90083 A56 1.93009 0.00047 0.00171 -0.00156 0.00014 1.93024 A57 1.95152 0.00006 -0.00037 0.00079 0.00042 1.95194 A58 1.86423 -0.00082 -0.00108 0.00117 0.00008 1.86432 A59 1.93790 0.00015 -0.00076 0.00089 0.00013 1.93803 A60 1.78301 0.00052 0.00087 -0.00144 -0.00056 1.78245 A61 1.95490 -0.00037 0.00100 -0.00086 0.00014 1.95503 A62 1.96544 0.00046 0.00037 -0.00063 -0.00026 1.96517 A63 1.76801 -0.00003 -0.00138 0.00160 0.00022 1.76823 A64 1.97815 -0.00011 0.00070 -0.00060 0.00010 1.97825 A65 1.91711 0.00008 -0.00051 0.00043 -0.00009 1.91703 A66 1.95000 -0.00046 0.00000 -0.00038 -0.00038 1.94962 A67 1.94187 0.00052 0.00009 -0.00003 0.00006 1.94194 A68 1.90596 0.00002 0.00093 -0.00085 0.00008 1.90605 A69 2.00087 -0.00095 -0.00029 0.00022 -0.00008 2.00080 A70 2.09193 0.00052 0.00050 -0.00079 -0.00030 2.09163 A71 2.18878 0.00043 -0.00024 0.00051 0.00030 2.18907 A72 2.24868 -0.00033 -0.00029 0.00028 -0.00001 2.24867 A73 1.87242 0.00016 0.00042 -0.00037 0.00004 1.87246 A74 2.16186 0.00018 -0.00012 0.00005 -0.00005 2.16181 A75 2.11752 0.00011 -0.00047 0.00036 -0.00012 2.11740 A76 2.17538 0.00017 0.00057 -0.00042 0.00013 2.17551 A77 1.99027 -0.00028 -0.00010 0.00006 -0.00001 1.99026 A78 1.91602 -0.00001 -0.00028 0.00031 0.00004 1.91605 A79 2.28002 -0.00013 0.00044 -0.00063 -0.00020 2.27982 A80 2.08709 0.00014 -0.00022 0.00038 0.00018 2.08727 A81 1.97329 0.00035 0.00034 -0.00023 0.00010 1.97338 A82 2.10483 -0.00020 -0.00010 -0.00004 -0.00013 2.10469 A83 2.20506 -0.00015 -0.00025 0.00025 0.00001 2.20507 D1 -2.20209 0.00373 0.03037 0.05958 0.08997 -2.11211 D2 2.16977 -0.00298 0.02840 0.05885 0.08725 2.25701 D3 -0.07279 -0.00267 0.02981 0.05612 0.08592 0.01314 D4 -2.83103 -0.00488 -0.08393 -0.04256 -0.12648 -2.95751 D5 -0.96392 -0.00759 -0.08069 -0.04041 -0.12109 -1.08501 D6 1.29226 0.00104 -0.08046 -0.04342 -0.12389 1.16836 D7 2.71458 0.00017 -0.04379 0.00352 -0.04028 2.67430 D8 0.84471 0.00348 -0.03986 -0.00405 -0.04391 0.80080 D9 -1.35599 -0.00311 -0.04404 0.00478 -0.03926 -1.39525 D10 -2.32457 -0.00127 -0.05668 -0.03140 -0.08808 -2.41265 D11 -0.48932 -0.00212 -0.05412 -0.03085 -0.08497 -0.57429 D12 1.76621 -0.00230 -0.05594 -0.02702 -0.08296 1.68325 D13 3.04121 0.00001 -0.01273 0.00860 -0.00413 3.03709 D14 1.18466 0.00073 -0.01206 0.01036 -0.00171 1.18295 D15 -1.11070 0.00115 -0.01360 0.00575 -0.00784 -1.11855 D16 0.97821 -0.00340 -0.02113 -0.03971 -0.06084 0.91737 D17 2.72548 0.00150 -0.02326 -0.04343 -0.06670 2.65878 D18 -1.24507 -0.00084 -0.02060 -0.04197 -0.06256 -1.30763 D19 -1.74300 -0.00046 0.12956 0.04854 0.17816 -1.56484 D20 2.71502 0.00112 0.13425 0.04917 0.18340 2.89842 D21 0.49784 0.00094 0.13492 0.05183 0.18672 0.68457 D22 1.26391 0.00288 0.03966 -0.10353 -0.06385 1.20006 D23 3.12553 0.00053 0.03748 -0.09741 -0.05992 3.06562 D24 -0.86268 -0.00545 0.03331 -0.09643 -0.06315 -0.92583 D25 -1.82047 -0.00228 0.04317 0.05952 0.10268 -1.71779 D26 2.59450 -0.00167 0.03495 0.05926 0.09423 2.68873 D27 0.29002 0.00440 0.04018 0.05277 0.09295 0.38297 D28 3.02352 -0.00242 0.01699 -0.01313 0.00385 3.02737 D29 0.93089 -0.00171 0.02073 -0.01720 0.00355 0.93444 D30 -1.15650 -0.00039 0.01894 -0.01520 0.00374 -1.15277 D31 -1.18918 0.00026 -0.00119 0.00028 -0.00090 -1.19008 D32 -3.12604 0.00007 -0.00145 0.00097 -0.00049 -3.12653 D33 1.00816 -0.00005 -0.00073 0.00043 -0.00030 1.00786 D34 -2.66925 -0.00013 -0.00636 0.00650 0.00014 -2.66911 D35 -0.49265 -0.00046 -0.00384 0.00349 -0.00035 -0.49300 D36 1.57427 -0.00028 -0.00656 0.00631 -0.00026 1.57401 D37 2.22509 -0.00078 0.00478 -0.00574 -0.00097 2.22412 D38 0.08867 0.00046 0.00164 -0.00203 -0.00039 0.08828 D39 -1.98909 0.00026 -0.00042 -0.00006 -0.00048 -1.98957 D40 -0.34057 0.00011 -0.01257 0.00931 -0.00330 -0.34387 D41 2.85861 0.00011 -0.01213 0.01029 -0.00188 2.85673 D42 -2.89152 0.00001 0.00809 -0.00375 0.00437 -2.88714 D43 0.30766 -0.00000 0.00853 -0.00277 0.00579 0.31345 D44 0.70285 0.00016 -0.00030 0.00240 0.00210 0.70495 D45 -1.33775 -0.00019 -0.00015 0.00283 0.00268 -1.33508 D46 2.77713 0.00050 -0.00133 0.00390 0.00257 2.77970 D47 -2.49203 -0.00022 0.00204 0.00944 0.01148 -2.48056 D48 1.75055 -0.00058 0.00218 0.00987 0.01205 1.76261 D49 -0.41775 0.00012 0.00101 0.01094 0.01195 -0.40581 D50 -0.03930 -0.00046 0.00000 0.00659 0.00658 -0.03271 D51 3.08008 -0.00042 0.00124 0.00466 0.00589 3.08596 D52 -3.13646 -0.00010 -0.00197 0.00073 -0.00124 -3.13770 D53 -0.01708 -0.00006 -0.00073 -0.00120 -0.00194 -0.01902 D54 -3.07996 0.00034 -0.00273 -0.00169 -0.00443 -3.08439 D55 0.05584 0.00030 -0.00255 -0.00511 -0.00767 0.04817 D56 0.01890 0.00009 -0.00086 0.00396 0.00309 0.02199 D57 -3.12849 0.00005 -0.00069 0.00054 -0.00015 -3.12864 D58 -3.13772 -0.00023 -0.00389 0.00338 -0.00051 -3.13822 D59 -0.05740 -0.00022 -0.00432 0.00228 -0.00204 -0.05944 D60 0.52958 0.00010 -0.00098 0.00613 0.00515 0.53473 D61 -2.67328 0.00011 -0.00142 0.00504 0.00361 -2.66967 D62 -3.12062 0.00006 0.00836 -0.00782 0.00054 -3.12009 D63 0.04652 0.00002 0.00693 -0.00559 0.00134 0.04786 D64 -0.49326 -0.00010 0.00634 -0.01148 -0.00513 -0.49839 D65 2.67389 -0.00014 0.00491 -0.00925 -0.00434 2.66955 D66 3.11761 0.00036 -0.00637 0.00461 -0.00176 3.11584 D67 0.04024 0.00040 -0.00589 0.00572 -0.00017 0.04007 D68 3.12719 -0.00018 0.01333 -0.01056 0.00277 3.12996 D69 -0.00837 -0.00035 0.01254 -0.00968 0.00286 -0.00551 D70 0.00078 0.00002 -0.00248 0.00399 0.00151 0.00229 D71 -3.12886 0.00013 0.00095 -0.00132 -0.00038 -3.12924 D72 -0.01229 -0.00007 0.00205 -0.00491 -0.00286 -0.01515 D73 3.13549 -0.00002 0.00186 -0.00125 0.00060 3.13610 D74 0.90977 0.00122 0.01455 -0.01532 -0.00076 0.90900 D75 2.97784 0.00131 0.01463 -0.01585 -0.00121 2.97662 D76 -1.15376 0.00037 0.01660 -0.01758 -0.00097 -1.15473 D77 2.98861 0.00084 0.00943 -0.01031 -0.00088 2.98773 D78 -1.22651 0.00093 0.00951 -0.01084 -0.00133 -1.22783 D79 0.92508 -0.00001 0.01148 -0.01257 -0.00108 0.92400 D80 -1.15876 -0.00047 0.01551 -0.01579 -0.00030 -1.15906 D81 0.90931 -0.00038 0.01559 -0.01633 -0.00075 0.90856 D82 3.06090 -0.00131 0.01756 -0.01806 -0.00051 3.06039 D83 0.69211 0.00037 0.00385 -0.00271 0.00115 0.69325 D84 2.78345 -0.00025 0.00334 -0.00246 0.00088 2.78433 D85 -1.36258 -0.00024 0.00466 -0.00367 0.00100 -1.36159 D86 2.77184 0.00157 0.00508 -0.00338 0.00170 2.77354 D87 -1.42000 0.00095 0.00457 -0.00314 0.00143 -1.41857 D88 0.71715 0.00096 0.00590 -0.00435 0.00155 0.71870 D89 -1.37261 0.00044 0.00702 -0.00560 0.00141 -1.37119 D90 0.71874 -0.00018 0.00651 -0.00536 0.00115 0.71989 D91 2.85589 -0.00017 0.00783 -0.00657 0.00126 2.85715 D92 -1.63842 0.00048 0.00220 -0.00111 0.00109 -1.63733 D93 0.34929 -0.00017 0.00127 -0.00021 0.00106 0.35035 D94 2.45678 0.00051 0.00272 -0.00224 0.00048 2.45726 D95 2.54912 -0.00124 0.00273 -0.00124 0.00148 2.55060 D96 -1.74635 -0.00188 0.00179 -0.00034 0.00145 -1.74490 D97 0.36113 -0.00120 0.00325 -0.00238 0.00087 0.36201 D98 0.41407 0.00007 0.00383 -0.00276 0.00107 0.41515 D99 2.40179 -0.00057 0.00290 -0.00186 0.00104 2.40283 D100 -1.77391 0.00010 0.00436 -0.00390 0.00047 -1.77345 D101 1.43298 -0.00030 -0.00438 0.00312 -0.00125 1.43173 D102 -0.67828 0.00006 -0.00439 0.00307 -0.00132 -0.67959 D103 -2.81357 -0.00001 -0.00567 0.00446 -0.00120 -2.81477 D104 -0.61829 -0.00028 -0.00393 0.00243 -0.00150 -0.61978 D105 -2.72955 0.00009 -0.00394 0.00237 -0.00157 -2.73111 D106 1.41835 0.00001 -0.00522 0.00376 -0.00145 1.41690 D107 -2.71844 -0.00039 -0.00583 0.00464 -0.00119 -2.71963 D108 1.45349 -0.00002 -0.00585 0.00459 -0.00126 1.45223 D109 -0.68181 -0.00009 -0.00712 0.00598 -0.00114 -0.68295 D110 0.01078 0.00003 0.00201 -0.00166 0.00035 0.01113 D111 -3.14124 -0.00006 -0.00097 0.00297 0.00200 -3.13925 D112 3.13153 0.00006 0.00317 -0.00347 -0.00030 3.13122 D113 -0.02049 -0.00003 0.00019 0.00116 0.00135 -0.01915 D114 -0.00768 -0.00012 -0.01417 0.01295 -0.00123 -0.00891 D115 -3.13634 -0.00000 -0.01047 0.00719 -0.00327 -3.13961 D116 3.12765 0.00006 -0.01336 0.01204 -0.00132 3.12633 D117 -0.00101 0.00017 -0.00965 0.00628 -0.00337 -0.00438 Item Value Threshold Converged? Maximum Force 0.024470 0.002500 NO RMS Force 0.002413 0.001667 NO Maximum Displacement 0.521737 0.010000 NO RMS Displacement 0.122269 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891494 0.000000 3 P 2.812185 5.442117 0.000000 4 O 1.596643 1.666364 4.079491 0.000000 5 O 1.620270 3.877344 1.661985 2.512858 0.000000 6 O 3.852474 1.591791 6.497037 2.420711 4.924903 7 O 1.586227 3.915460 3.225086 2.484857 2.557334 8 O 3.094212 1.613519 5.742595 2.589980 4.437671 9 O 3.508872 5.829556 1.589339 4.808883 2.568197 10 O 4.061228 6.372670 1.584207 4.992792 2.550333 11 O 8.578315 6.289249 11.172412 7.146983 9.609081 12 O 5.841236 4.235115 8.452395 4.627844 7.027736 13 O 1.491823 3.170819 3.349823 2.601278 2.580830 14 O 3.745043 1.469586 5.821679 2.635877 4.253604 15 O 3.048120 5.924417 1.483857 4.454639 2.557920 16 O 7.959296 8.325145 9.928986 8.064265 9.396899 17 N 4.351975 4.408263 6.762687 4.513024 5.960450 18 N 7.044929 6.006706 9.601849 6.217228 8.409824 19 N 5.230203 4.523025 7.863679 4.741908 6.775659 20 N 5.984502 6.246571 8.175487 6.109949 7.521270 21 N 8.222861 7.795353 10.535270 7.740687 9.609070 22 C 5.203918 2.655455 7.896263 3.837516 6.326883 23 C 7.081781 5.543378 9.706599 5.978479 8.347082 24 C 6.121251 3.907879 8.755386 4.714660 7.203528 25 C 7.536909 5.201063 10.232414 6.180820 8.688395 26 C 7.734652 5.760473 10.478832 6.576529 9.049459 27 C 5.083622 5.003232 7.520929 5.028731 6.673024 28 C 6.303575 5.617153 8.841164 5.735478 7.772826 29 C 7.022266 7.166114 9.187869 6.996683 8.507464 30 C 7.124356 6.827545 9.473227 6.774740 8.583709 31 C 8.140394 7.345075 10.564533 7.417549 9.477808 32 H 2.139638 4.798281 2.744058 3.323457 2.626951 33 H 2.675219 2.162909 5.099070 2.688210 3.966542 34 H 4.462843 6.825425 2.147363 5.327398 3.052200 35 H 3.306536 5.552404 2.156808 4.689886 2.823676 36 H 8.672720 6.260164 11.187622 7.166501 9.581726 37 H 3.643880 3.431491 6.214348 3.667089 5.255074 38 H 4.442444 5.035929 6.544553 4.937927 5.981493 39 H 4.585127 3.584064 7.307436 3.883852 6.083274 40 H 5.685019 2.874235 8.257904 4.265616 6.642078 41 H 5.348757 2.950768 8.127523 4.207577 6.644749 42 H 7.802198 6.311171 10.321372 6.641589 8.958953 43 H 6.312089 4.138398 8.774584 4.798683 7.186833 44 H 7.794886 5.234310 10.513149 6.451033 8.947613 45 H 8.813152 6.841483 11.550923 7.662255 10.130942 46 H 7.428336 5.497582 10.220327 6.404547 8.841614 47 H 8.965550 8.038756 11.365621 8.135553 10.234438 6 7 8 9 10 6 O 0.000000 7 O 4.355449 0.000000 8 O 2.512942 4.003640 0.000000 9 O 7.135694 4.314204 5.909089 0.000000 10 O 7.372723 4.450355 6.957190 2.431797 0.000000 11 O 4.818777 8.675479 6.821178 11.936318 11.903829 12 O 2.691977 5.661897 4.626164 9.332153 9.339192 13 O 4.391247 2.631237 2.694375 3.394182 4.777368 14 O 2.635840 5.031214 2.634173 5.983196 6.521106 15 O 6.759902 2.724050 6.018781 2.659289 2.637432 16 O 7.671554 6.910620 7.528879 10.712285 11.253161 17 N 4.438043 4.138911 3.183679 7.136834 8.229184 18 N 4.669950 6.469240 5.889083 10.514047 10.654053 19 N 3.716985 4.808650 3.906784 8.556069 9.125181 20 N 5.820813 5.204916 5.301872 8.807663 9.582479 21 N 6.635443 7.310443 7.449452 11.502857 11.658391 22 C 1.452496 5.691494 3.149443 8.433987 8.792637 23 C 4.041128 6.758648 5.697590 10.589522 10.648693 24 C 2.382183 6.296928 4.490682 9.492115 9.568184 25 C 3.789542 7.703290 5.534388 10.900214 11.090877 26 C 4.354526 7.660271 5.763885 11.186410 11.471750 27 C 4.592786 4.548895 4.064709 8.112834 8.910893 28 C 4.549085 5.668616 5.207392 9.674649 10.023983 29 C 6.475217 6.087305 6.404135 9.962877 10.510692 30 C 5.850674 6.265269 6.309173 10.343846 10.690416 31 C 6.016569 7.372148 7.202140 11.554351 11.600955 32 H 5.327779 0.985292 4.834484 3.924538 3.984353 33 H 3.346551 3.740809 0.993101 5.099005 6.393410 34 H 7.660206 4.543763 7.468318 3.278889 0.971505 35 H 6.899277 4.170376 5.382357 0.974884 3.324130 36 H 4.871562 8.897153 6.963318 11.922940 11.823098 37 H 3.627814 3.737098 2.177197 6.549537 7.637090 38 H 5.257105 4.132333 3.772942 6.842022 8.072162 39 H 2.704549 4.356598 3.187394 8.007543 8.497878 40 H 2.092087 6.393908 3.541756 8.678744 9.055804 41 H 2.080504 5.808564 2.840810 8.556844 9.175657 42 H 4.748649 7.405781 6.641882 11.299128 11.155956 43 H 2.661497 6.520157 5.053862 9.583442 9.418663 44 H 4.038616 8.147692 5.460928 11.034177 11.398421 45 H 5.432320 8.687550 6.816493 12.270552 12.539518 46 H 4.280294 7.409587 5.211989 10.815166 11.323142 47 H 6.611997 8.210754 8.034009 12.406016 12.319955 11 12 13 14 15 11 O 0.000000 12 O 3.174683 0.000000 13 O 9.115121 6.478644 0.000000 14 O 6.788079 5.293438 3.903645 0.000000 15 O 11.279009 8.343008 3.610124 6.612360 0.000000 16 O 8.874589 6.433992 8.038814 9.776135 8.942498 17 N 7.622994 4.929951 3.931071 5.733361 6.307361 18 N 4.336385 2.330337 7.523964 7.257387 9.159449 19 N 5.657012 2.953914 5.378535 5.911801 7.431953 20 N 7.933538 5.235068 5.895886 7.672918 7.386075 21 N 6.396211 4.508220 8.642916 9.159792 9.799772 22 C 3.733180 2.411987 5.522989 3.337776 8.152088 23 C 2.927779 1.432539 7.623159 6.607743 9.473024 24 C 2.465071 1.434300 6.663574 4.634993 8.878669 25 C 1.421585 2.396039 7.927793 5.812782 10.327778 26 C 2.369617 2.340655 8.056401 6.646673 10.366951 27 C 7.045428 4.304563 4.993541 6.415721 6.933918 28 C 5.384514 2.896534 6.624209 6.983374 8.306360 29 C 7.812429 5.292142 7.124797 8.610009 8.328442 30 C 6.509541 4.173565 7.413502 8.235917 8.746758 31 C 5.175407 3.594749 8.657496 8.619706 9.980775 32 H 9.635142 6.599444 3.005240 5.812986 1.884731 33 H 7.803137 5.498745 1.875965 2.972179 5.405618 34 H 12.029125 9.416977 5.357494 7.080204 2.719891 35 H 11.711312 9.086162 2.806056 5.793117 2.889026 36 H 0.970219 3.679541 9.242793 6.560842 11.412704 37 H 7.246905 4.598261 3.213565 4.729416 5.960862 38 H 8.619779 5.856941 3.870935 6.317520 5.963809 39 H 5.197659 2.359070 4.844598 4.963600 7.035070 40 H 3.911524 3.363343 5.938814 3.040631 8.688246 41 H 4.143300 2.745249 5.411344 3.762773 8.294041 42 H 2.755909 2.083337 8.477028 7.301608 10.080854 43 H 2.531242 2.062393 7.027518 4.660938 8.988761 44 H 2.086410 3.277305 8.019703 5.660113 10.707362 45 H 2.495229 3.302992 9.123917 7.684841 11.403869 46 H 3.314429 2.735547 7.561423 6.438398 10.088730 47 H 5.002451 4.010296 9.563132 9.238991 10.815739 16 17 18 19 20 16 O 0.000000 17 N 4.607108 0.000000 18 N 4.599069 4.807238 0.000000 19 N 4.092085 2.335018 2.483716 0.000000 20 N 2.297503 2.309742 4.086300 2.396935 0.000000 21 N 3.065370 5.459348 2.252716 3.580901 3.764892 22 C 7.857249 4.855447 4.372986 3.792035 6.104332 23 C 6.007361 5.414494 1.442263 3.149475 5.220133 24 C 7.677276 5.569444 3.550836 3.899087 6.287961 25 C 8.010706 6.323630 3.697314 4.504574 6.829092 26 C 6.739290 5.735580 2.533403 3.687558 5.807668 27 C 3.478223 1.373222 3.666700 1.400936 1.295592 28 C 3.594206 3.568079 1.374193 1.379429 2.726886 29 C 1.219440 3.632289 3.606946 2.873412 1.413893 30 C 2.384621 4.097516 2.214561 2.431073 2.419333 31 C 4.272915 5.747577 1.396418 3.550004 4.493615 32 H 7.272589 4.769235 7.285824 5.623107 5.698613 33 H 7.783144 3.286926 6.647440 4.502776 5.514944 34 H 11.204975 8.530955 10.656314 9.277566 9.684257 35 H 10.193621 6.473437 10.164538 8.070781 8.225772 36 H 9.697926 8.135976 5.164936 6.299455 8.638171 37 H 5.491782 1.011610 4.959704 2.526931 3.210175 38 H 4.642570 1.010418 5.632884 3.217574 2.456244 39 H 5.034931 2.571426 2.768294 1.013757 3.258288 40 H 8.923406 5.718157 5.382008 4.846610 7.125300 41 H 7.308693 4.174290 4.191863 3.259047 5.482817 42 H 6.588857 6.426969 2.052542 4.139210 6.071762 43 H 8.486915 6.416596 4.287058 4.799971 7.150300 44 H 8.599957 6.519376 4.546237 4.974181 7.267266 45 H 7.094762 6.612443 3.017365 4.531932 6.448847 46 H 6.288662 4.978248 2.690343 3.145071 5.174700 47 H 5.195638 6.789375 2.158665 4.540071 5.572787 21 22 23 24 25 21 N 0.000000 22 C 6.515531 0.000000 23 C 3.631990 3.478710 0.000000 24 C 5.795836 1.522046 2.345031 0.000000 25 C 5.876390 2.563912 2.369322 1.553335 0.000000 26 C 4.544761 3.318879 1.535054 2.397340 1.528634 27 C 4.092387 4.876281 4.522403 5.213057 5.853874 28 C 2.258254 4.478714 2.543352 4.101993 4.475055 29 C 2.594165 6.639599 4.958091 6.500842 6.885034 30 C 1.384811 5.851673 3.628208 5.437350 5.714708 31 C 1.303310 5.752351 2.531881 4.819964 4.800895 32 H 7.935432 6.673242 7.658412 7.271486 8.678857 33 H 8.038236 4.123613 6.574521 5.445971 6.522704 34 H 11.562962 9.103962 10.693424 9.744768 11.285943 35 H 11.118160 8.126872 10.291486 9.253367 10.598002 36 H 7.277103 3.814197 3.727703 2.699189 1.962712 37 H 5.974793 4.143664 5.309290 5.045780 5.926508 38 H 6.009000 5.794655 6.342334 6.537639 7.329823 39 H 4.299505 2.899027 2.990603 3.151479 4.012644 40 H 7.558799 1.095256 4.363065 2.168650 2.906520 41 H 6.206160 1.095247 3.525731 2.179959 2.777049 42 H 3.889870 4.226852 1.096430 2.857263 2.758669 43 H 6.490809 2.145419 3.028569 1.097183 2.194454 44 H 6.676617 2.623098 3.340396 2.214303 1.099791 45 H 4.692894 4.350154 2.208246 3.355847 2.182398 46 H 4.529559 3.248133 2.167118 2.818619 2.179460 47 H 2.131207 6.253724 2.809545 5.119692 4.928212 26 27 28 29 30 26 C 0.000000 27 C 5.019298 0.000000 28 C 3.363591 2.335183 0.000000 29 C 5.678711 2.379068 2.459854 0.000000 30 C 4.460228 2.725395 1.375686 1.470054 0.000000 31 C 3.531548 4.458980 2.192764 3.582830 2.136278 32 H 8.601223 5.207880 6.437445 6.574677 6.894885 33 H 6.707441 4.379346 5.841105 6.730690 6.825432 34 H 11.624485 9.086516 10.068832 10.512209 10.668181 35 H 10.812446 7.537882 9.249132 9.448027 9.900940 36 H 3.226533 7.674332 6.153903 8.605402 7.335082 37 H 5.578759 2.077006 3.884984 4.443410 4.673923 38 H 6.721333 2.007768 4.329737 3.865029 4.626489 39 H 3.531538 2.102366 2.062016 3.821214 3.288092 40 H 3.984503 5.874847 5.550252 7.704908 6.923903 41 H 3.137434 4.249180 4.087885 6.096467 5.424886 42 H 2.175788 5.477938 3.354231 5.638862 4.221816 43 H 3.266115 6.088446 4.941859 7.330950 6.233685 44 H 2.199590 6.228005 5.147144 7.459373 6.401308 45 H 1.091695 5.805737 3.991001 6.141178 4.866462 46 H 1.095049 4.353853 3.078181 5.205177 4.179923 47 H 3.743255 5.522951 3.221500 4.612958 3.194270 31 32 33 34 35 31 C 0.000000 32 H 8.098057 0.000000 33 H 7.908434 4.435321 0.000000 34 H 11.519564 4.002998 6.971418 0.000000 35 H 11.218093 3.856467 4.495802 4.119606 0.000000 36 H 6.058216 9.857778 7.936638 11.968944 11.746114 37 H 6.065491 4.472485 2.333599 7.999481 5.914437 38 H 6.454939 4.575683 3.618815 8.376160 6.128045 39 H 4.027436 5.259638 3.887492 8.680825 7.576955 40 H 6.743239 7.357051 4.468788 9.430886 8.399971 41 H 5.575336 6.776586 3.827646 9.530210 8.131797 42 H 2.628030 8.277930 7.517115 11.128790 11.070075 43 H 5.448246 7.470113 5.962950 9.551368 9.451745 44 H 5.682380 9.131639 6.449828 11.679054 10.684708 45 H 3.641096 9.614667 7.756397 12.670777 11.888609 46 H 3.770092 8.340085 6.122220 11.538178 10.358360 47 H 1.082372 8.943069 8.787595 12.200849 12.114325 36 37 38 39 40 36 H 0.000000 37 H 7.657962 0.000000 38 H 9.129524 1.719815 0.000000 39 H 5.722800 2.349647 3.508468 0.000000 40 H 3.746682 4.929646 6.627433 3.962602 0.000000 41 H 4.392739 3.535125 5.141342 2.515374 1.788420 42 H 3.549367 6.325363 7.326329 3.980727 5.004726 43 H 2.443464 5.830577 7.346749 3.996465 2.446641 44 H 2.329278 6.060487 7.525476 4.467448 2.642378 45 H 3.430523 6.543503 7.577037 4.520272 4.912025 46 H 4.077463 4.871656 5.960528 3.105088 3.957673 47 H 5.889031 7.052100 7.519883 4.908002 7.170887 41 42 43 44 45 41 H 0.000000 42 H 4.454141 0.000000 43 H 3.071133 3.204943 0.000000 44 H 2.660043 3.828390 2.836487 0.000000 45 H 4.153903 2.456979 4.085606 2.713282 0.000000 46 H 2.711853 3.064339 3.853006 2.445327 1.782570 47 H 6.187289 2.482643 5.613837 5.866199 3.611654 46 47 46 H 0.000000 47 H 4.222757 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.911862 0.040606 0.015991 2 15 0 -1.090345 -2.075429 0.767793 3 15 0 -5.541749 0.651017 -0.771079 4 8 0 -1.901214 -1.140602 -0.348162 5 8 0 -4.290299 -0.439425 -0.687399 6 8 0 0.301197 -2.084803 -0.005073 7 8 0 -2.372961 1.243315 -0.866728 8 8 0 -0.819936 -1.074856 2.004392 9 8 0 -6.355075 0.420384 0.574768 10 8 0 -6.538052 -0.007241 -1.812132 11 8 0 4.733699 -3.732126 -0.932361 12 8 0 2.674581 -1.317293 -1.017357 13 8 0 -3.085963 0.284228 1.477454 14 8 0 -1.742065 -3.357876 1.068247 15 8 0 -4.983819 1.991995 -1.074932 16 8 0 3.347275 4.950741 0.269299 17 7 0 0.478037 1.831348 2.075485 18 7 0 4.059120 0.550937 -0.864911 19 7 0 2.177129 1.050767 0.676880 20 7 0 1.918256 3.385128 1.155461 21 7 0 4.792773 2.659575 -1.165130 22 6 0 1.489466 -2.677233 0.583814 23 6 0 4.040163 -0.887844 -0.963266 24 6 0 2.563530 -2.648163 -0.494225 25 6 0 3.970039 -3.032469 0.041399 26 6 0 4.629518 -1.665273 0.221915 27 6 0 1.540828 2.150728 1.266651 28 6 0 3.245970 1.380274 -0.130478 29 6 0 3.022149 3.779330 0.364815 30 6 0 3.703399 2.665178 -0.310182 31 6 0 4.971509 1.408382 -1.483230 32 1 0 -3.102929 1.871720 -1.074222 33 1 0 -1.671204 -0.646766 2.284269 34 1 0 -6.435919 0.367311 -2.702694 35 1 0 -5.857275 0.708955 1.361737 36 1 0 4.330917 -4.602358 -1.079964 37 1 0 0.019686 0.933857 1.987282 38 1 0 -0.111577 2.618639 2.306724 39 1 0 1.648920 0.214522 0.454639 40 1 0 1.273380 -3.706009 0.891242 41 1 0 1.777957 -2.087403 1.460421 42 1 0 4.558459 -1.154607 -1.891902 43 1 0 2.265582 -3.317263 -1.311135 44 1 0 3.912148 -3.601080 0.981010 45 1 0 5.718604 -1.735578 0.194550 46 1 0 4.322236 -1.197266 1.163020 47 1 0 5.734770 1.017150 -2.143456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1823881 0.0703774 0.0565493 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4116.7734885721 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66392063 A.U. after 13 cycles Convg = 0.2803D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006321974 RMS 0.001320451 Step number 39 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00069 0.00380 0.00465 0.00612 0.00731 Eigenvalues --- 0.01123 0.01340 0.01712 0.01952 0.02236 Eigenvalues --- 0.02316 0.02342 0.02551 0.02672 0.02767 Eigenvalues --- 0.03017 0.03058 0.03190 0.03524 0.03586 Eigenvalues --- 0.03737 0.04170 0.04435 0.04747 0.04902 Eigenvalues --- 0.05106 0.05272 0.05440 0.05496 0.05646 Eigenvalues --- 0.05676 0.05750 0.05905 0.06070 0.06432 Eigenvalues --- 0.06836 0.07099 0.07375 0.07689 0.08411 Eigenvalues --- 0.09217 0.11429 0.11603 0.11947 0.12242 Eigenvalues --- 0.13714 0.14069 0.14348 0.14535 0.14841 Eigenvalues --- 0.15258 0.15643 0.15806 0.15977 0.16021 Eigenvalues --- 0.16031 0.16156 0.16259 0.16541 0.16940 Eigenvalues --- 0.17150 0.17738 0.18055 0.18590 0.20302 Eigenvalues --- 0.20322 0.20626 0.21140 0.21957 0.22469 Eigenvalues --- 0.23256 0.23706 0.23891 0.24241 0.24929 Eigenvalues --- 0.24951 0.25028 0.25085 0.25331 0.25706 Eigenvalues --- 0.27267 0.27550 0.28307 0.30175 0.33913 Eigenvalues --- 0.34060 0.34239 0.34275 0.34303 0.34379 Eigenvalues --- 0.34486 0.35548 0.37061 0.38235 0.38915 Eigenvalues --- 0.39744 0.40780 0.41699 0.44068 0.45060 Eigenvalues --- 0.47836 0.49655 0.51079 0.51647 0.54389 Eigenvalues --- 0.55188 0.56112 0.58098 0.59619 0.60954 Eigenvalues --- 0.61210 0.61833 0.63724 0.66596 0.70416 Eigenvalues --- 0.73283 0.74716 0.76853 0.77362 0.79164 Eigenvalues --- 0.82584 0.84407 0.91941 0.93793 0.95608 Eigenvalues --- 0.97443 0.98387 0.99390 0.99952 1.00203 Eigenvalues --- 1.02190 1.12731 1.21858 3.71210 30.52747 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.00050 -0.67920 -0.65158 0.33027 Cosine: 0.993 > 0.710 Length: 1.079 GDIIS step was calculated using 4 of the last 39 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.15863336 RMS(Int)= 0.00818881 Iteration 2 RMS(Cart)= 0.01882787 RMS(Int)= 0.00011918 Iteration 3 RMS(Cart)= 0.00026355 RMS(Int)= 0.00001618 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01722 0.00199 0.00137 -0.00682 -0.00545 3.01176 R2 3.06187 0.00632 0.00279 -0.00476 -0.00196 3.05990 R3 2.99753 -0.00195 -0.00171 -0.00280 -0.00451 2.99302 R4 2.81914 -0.00019 0.00066 0.00809 0.00876 2.82789 R5 3.14897 -0.00240 0.00081 0.01047 0.01128 3.16025 R6 3.00805 0.00350 0.00059 -0.00163 -0.00104 3.00701 R7 3.04911 -0.00178 -0.00154 -0.00503 -0.00656 3.04255 R8 2.77711 0.00015 0.00015 0.00041 0.00056 2.77768 R9 3.14070 -0.00460 -0.00316 0.01279 0.00964 3.15033 R10 3.00341 -0.00070 -0.00090 -0.00665 -0.00755 2.99587 R11 2.99372 0.00156 -0.00008 -0.00373 -0.00381 2.98991 R12 2.80408 0.00198 0.00134 0.00224 0.00358 2.80767 R13 2.74482 -0.00184 -0.00307 -0.00255 -0.00563 2.73919 R14 1.86193 0.00372 0.00296 0.00573 0.00868 1.87062 R15 1.87669 -0.00166 0.00003 0.00689 0.00692 1.88361 R16 1.84226 0.00063 0.00023 0.00319 0.00342 1.84568 R17 1.83588 0.00092 0.00043 0.00112 0.00155 1.83743 R18 2.68641 -0.00049 -0.00039 -0.00114 -0.00153 2.68488 R19 1.83345 -0.00005 -0.00001 -0.00008 -0.00010 1.83335 R20 2.70711 0.00156 -0.00064 -0.00190 -0.00254 2.70457 R21 2.71043 0.00083 -0.00030 -0.00095 -0.00125 2.70919 R22 2.30441 -0.00010 -0.00013 -0.00000 -0.00013 2.30427 R23 2.59501 -0.00181 0.00012 -0.00024 -0.00012 2.59489 R24 1.91167 -0.00046 0.00010 0.00058 0.00068 1.91235 R25 1.90941 -0.00019 0.00005 0.00042 0.00048 1.90989 R26 2.72548 0.00048 0.00029 0.00107 0.00136 2.72685 R27 2.59685 -0.00055 0.00016 -0.00016 -0.00001 2.59683 R28 2.63885 0.00030 0.00023 -0.00004 0.00019 2.63904 R29 2.64739 -0.00029 0.00058 0.00107 0.00165 2.64904 R30 2.60674 -0.00133 0.00005 0.00063 0.00069 2.60743 R31 1.91572 0.00001 0.00011 0.00067 0.00078 1.91650 R32 2.44831 -0.00019 -0.00021 -0.00016 -0.00037 2.44794 R33 2.67187 0.00031 0.00047 -0.00001 0.00046 2.67233 R34 2.61691 0.00011 0.00044 0.00010 0.00054 2.61746 R35 2.46290 -0.00037 -0.00017 0.00009 -0.00008 2.46282 R36 2.87625 0.00146 0.00029 0.00011 0.00040 2.87666 R37 2.06973 0.00006 0.00019 0.00020 0.00039 2.07013 R38 2.06972 0.00026 0.00040 0.00056 0.00096 2.07067 R39 2.90083 -0.00016 -0.00001 0.00064 0.00063 2.90146 R40 2.07195 0.00001 0.00013 0.00004 0.00017 2.07212 R41 2.93538 0.00003 0.00112 0.00206 0.00318 2.93856 R42 2.07337 0.00011 0.00007 -0.00015 -0.00008 2.07329 R43 2.88870 -0.00091 -0.00028 -0.00012 -0.00040 2.88830 R44 2.07830 0.00005 0.00010 0.00013 0.00023 2.07854 R45 2.06300 0.00009 0.00003 0.00006 0.00010 2.06310 R46 2.06934 -0.00010 -0.00005 -0.00004 -0.00010 2.06924 R47 2.59967 0.00018 -0.00023 -0.00050 -0.00073 2.59894 R48 2.77800 0.00007 0.00017 0.00111 0.00127 2.77927 R49 2.04539 0.00007 0.00009 0.00040 0.00049 2.04588 A1 1.79293 -0.00002 0.00035 0.01717 0.01753 1.81047 A2 1.79155 -0.00068 0.00005 0.00287 0.00291 1.79447 A3 2.00217 -0.00253 -0.00013 -0.00402 -0.00411 1.99806 A4 1.84635 0.00204 -0.00251 0.00126 -0.00129 1.84506 A5 1.95452 -0.00097 -0.00101 -0.01499 -0.01599 1.93854 A6 2.04991 0.00220 0.00285 0.00128 0.00410 2.05400 A7 1.67452 0.00574 -0.00081 -0.00682 -0.00762 1.66690 A8 1.82030 -0.00253 -0.00083 -0.00546 -0.00627 1.81403 A9 1.99400 -0.00148 0.00065 0.00121 0.00185 1.99585 A10 1.80211 -0.00036 -0.00138 0.01051 0.00911 1.81122 A11 2.07352 -0.00182 0.00005 -0.00421 -0.00419 2.06932 A12 2.04742 0.00108 0.00168 0.00319 0.00486 2.05229 A13 1.82088 -0.00017 0.00505 -0.00328 0.00178 1.82266 A14 1.80700 -0.00077 -0.00068 0.01420 0.01354 1.82054 A15 1.89665 0.00253 -0.00292 -0.01595 -0.01887 1.87779 A16 1.74603 0.00038 -0.00085 -0.00570 -0.00657 1.73947 A17 2.09088 -0.00139 -0.00062 0.01381 0.01319 2.10407 A18 2.06849 -0.00066 0.00074 -0.00189 -0.00112 2.06737 A19 2.17767 -0.00098 -0.00478 -0.00330 -0.00808 2.16960 A20 2.05791 0.00410 -0.00324 -0.03293 -0.03617 2.02173 A21 2.11849 -0.00494 -0.00040 0.00260 0.00220 2.12070 A22 1.92738 -0.00109 -0.00201 -0.00950 -0.01151 1.91587 A23 1.91733 0.00060 0.00142 -0.00245 -0.00103 1.91630 A24 1.95985 -0.00044 0.00082 -0.00044 0.00038 1.96023 A25 1.95636 -0.00003 0.00001 0.00049 0.00049 1.95685 A26 1.89932 0.00003 0.00024 0.00037 0.00060 1.89992 A27 1.91580 -0.00058 -0.00044 0.00219 0.00174 1.91754 A28 2.10093 -0.00105 -0.00022 0.00485 0.00456 2.10549 A29 1.98799 0.00042 -0.00012 0.00239 0.00219 1.99018 A30 2.03402 0.00069 0.00056 0.00448 0.00494 2.03897 A31 2.25328 0.00164 -0.00055 -0.00201 -0.00253 2.25075 A32 2.20302 -0.00140 0.00020 0.00274 0.00297 2.20600 A33 1.82626 -0.00025 0.00001 -0.00023 -0.00022 1.82604 A34 1.99410 -0.00029 -0.00041 -0.00091 -0.00133 1.99277 A35 2.09822 0.00034 -0.00008 -0.00213 -0.00223 2.09600 A36 2.06288 -0.00013 -0.00057 0.00012 -0.00046 2.06241 A37 2.14251 -0.00037 0.00015 -0.00044 -0.00033 2.14218 A38 1.83636 -0.00028 0.00005 -0.00023 -0.00019 1.83616 A39 1.85704 0.00621 0.00345 0.00479 0.00824 1.86528 A40 1.91294 -0.00245 0.00061 0.00133 0.00193 1.91487 A41 1.89687 -0.00120 0.00037 -0.00093 -0.00054 1.89634 A42 1.93475 -0.00295 -0.00077 -0.00097 -0.00178 1.93297 A43 1.95059 -0.00023 -0.00240 -0.00265 -0.00506 1.94553 A44 1.91045 0.00068 -0.00104 -0.00134 -0.00242 1.90803 A45 1.89037 0.00168 0.00010 -0.00004 0.00007 1.89044 A46 1.81658 0.00010 -0.00001 0.00073 0.00071 1.81729 A47 1.92378 -0.00038 0.00066 0.00163 0.00228 1.92607 A48 2.03480 -0.00117 -0.00049 -0.00303 -0.00352 2.03127 A49 1.86948 -0.00054 -0.00039 -0.00013 -0.00052 1.86895 A50 1.92753 0.00038 0.00023 0.00107 0.00129 1.92882 A51 1.90783 0.00279 0.00081 0.00054 0.00134 1.90917 A52 1.86004 -0.00043 0.00039 0.00016 0.00056 1.86060 A53 1.89159 -0.00032 -0.00006 -0.00027 -0.00034 1.89125 A54 1.97144 -0.00180 -0.00213 -0.00278 -0.00490 1.96654 A55 1.90083 -0.00052 0.00171 0.00324 0.00494 1.90577 A56 1.93024 0.00037 -0.00068 -0.00089 -0.00157 1.92867 A57 1.95194 -0.00006 0.00058 0.00018 0.00076 1.95270 A58 1.86432 -0.00111 0.00034 0.00077 0.00112 1.86544 A59 1.93803 0.00023 0.00034 0.00056 0.00090 1.93893 A60 1.78245 0.00092 -0.00051 -0.00057 -0.00109 1.78137 A61 1.95503 -0.00048 -0.00058 -0.00095 -0.00154 1.95349 A62 1.96517 0.00052 -0.00018 0.00001 -0.00018 1.96500 A63 1.76823 -0.00026 0.00023 0.00241 0.00264 1.77088 A64 1.97825 -0.00004 -0.00018 -0.00038 -0.00056 1.97769 A65 1.91703 0.00015 0.00005 -0.00050 -0.00046 1.91657 A66 1.94962 -0.00044 -0.00000 -0.00005 -0.00005 1.94957 A67 1.94194 0.00066 -0.00002 -0.00038 -0.00040 1.94153 A68 1.90605 -0.00004 -0.00006 -0.00092 -0.00098 1.90507 A69 2.00080 -0.00123 0.00013 -0.00127 -0.00114 1.99966 A70 2.09163 0.00058 -0.00014 0.00033 0.00019 2.09182 A71 2.18907 0.00065 -0.00003 0.00096 0.00092 2.18999 A72 2.24867 -0.00043 -0.00048 -0.00082 -0.00129 2.24739 A73 1.87246 0.00017 0.00006 0.00024 0.00029 1.87275 A74 2.16181 0.00026 0.00045 0.00047 0.00092 2.16273 A75 2.11740 0.00014 -0.00005 0.00034 0.00031 2.11771 A76 2.17551 0.00025 0.00023 -0.00030 -0.00005 2.17545 A77 1.99026 -0.00039 -0.00018 -0.00003 -0.00025 1.99001 A78 1.91605 -0.00000 -0.00005 0.00003 -0.00001 1.91604 A79 2.27982 -0.00014 0.00007 -0.00010 -0.00001 2.27981 A80 2.08727 0.00014 -0.00006 0.00012 0.00005 2.08732 A81 1.97338 0.00036 -0.00006 0.00009 0.00003 1.97342 A82 2.10469 -0.00019 -0.00003 -0.00023 -0.00026 2.10444 A83 2.20507 -0.00017 0.00009 0.00010 0.00019 2.20526 D1 -2.11211 0.00163 0.02075 0.13220 0.15297 -1.95914 D2 2.25701 -0.00033 0.02329 0.12444 0.14770 2.40471 D3 0.01314 -0.00097 0.01968 0.12323 0.14292 0.15605 D4 -2.95751 -0.00259 -0.03746 -0.10671 -0.14420 -3.10171 D5 -1.08501 -0.00268 -0.03804 -0.09688 -0.13496 -1.21997 D6 1.16836 0.00100 -0.03697 -0.10468 -0.14158 1.02678 D7 2.67430 0.00115 -0.01278 -0.01014 -0.02293 2.65137 D8 0.80080 0.00076 -0.01238 -0.03029 -0.04269 0.75811 D9 -1.39525 -0.00126 -0.01100 -0.01221 -0.02318 -1.41844 D10 -2.41265 -0.00085 -0.02206 -0.07335 -0.09543 -2.50808 D11 -0.57429 0.00000 -0.02390 -0.06531 -0.08920 -0.66349 D12 1.68325 -0.00163 -0.02191 -0.06463 -0.08654 1.59671 D13 3.03709 0.00008 -0.00117 0.00794 0.00674 3.04383 D14 1.18295 0.00121 0.00016 0.01365 0.01382 1.19677 D15 -1.11855 0.00150 -0.00092 0.00261 0.00172 -1.11683 D16 0.91737 -0.00276 -0.00821 -0.08747 -0.09567 0.82170 D17 2.65878 0.00256 -0.00973 -0.09316 -0.10293 2.55585 D18 -1.30763 0.00058 -0.00959 -0.08675 -0.09631 -1.40394 D19 -1.56484 0.00049 0.05910 0.13597 0.19511 -1.36973 D20 2.89842 0.00038 0.05871 0.13854 0.19720 3.09562 D21 0.68457 0.00022 0.05987 0.14106 0.20094 0.88551 D22 1.20006 0.00017 -0.00383 -0.20725 -0.21107 0.98899 D23 3.06562 -0.00057 -0.00348 -0.19482 -0.19830 2.86732 D24 -0.92583 -0.00214 -0.00368 -0.19243 -0.19612 -1.12195 D25 -1.71779 -0.00081 0.02592 0.12782 0.15372 -1.56407 D26 2.68873 -0.00055 0.02100 0.12934 0.15036 2.83909 D27 0.38297 0.00147 0.02207 0.11714 0.13921 0.52218 D28 3.02737 -0.00321 0.00568 -0.02995 -0.02426 3.00311 D29 0.93444 -0.00196 0.00430 -0.03229 -0.02801 0.90643 D30 -1.15277 -0.00061 0.00498 -0.03088 -0.02589 -1.17866 D31 -1.19008 0.00041 0.00459 -0.00364 0.00095 -1.18913 D32 -3.12653 -0.00004 0.00473 -0.00348 0.00126 -3.12527 D33 1.00786 -0.00009 0.00452 -0.00433 0.00019 1.00805 D34 -2.66911 -0.00015 -0.00148 0.00958 0.00810 -2.66101 D35 -0.49300 -0.00059 -0.00202 0.00640 0.00438 -0.48862 D36 1.57401 -0.00027 -0.00144 0.00885 0.00741 1.58142 D37 2.22412 -0.00022 0.00058 -0.00654 -0.00596 2.21816 D38 0.08828 0.00060 0.00244 -0.00360 -0.00116 0.08712 D39 -1.98957 0.00057 0.00306 -0.00249 0.00056 -1.98901 D40 -0.34387 0.00028 0.00097 0.01805 0.01904 -0.32483 D41 2.85673 0.00027 0.00179 0.01780 0.01962 2.87634 D42 -2.88714 -0.00008 0.00046 -0.00300 -0.00256 -2.88970 D43 0.31345 -0.00009 0.00129 -0.00325 -0.00199 0.31146 D44 0.70495 0.00063 0.00833 -0.00384 0.00449 0.70943 D45 -1.33508 0.00001 0.00858 -0.00285 0.00572 -1.32935 D46 2.77970 0.00078 0.00895 -0.00201 0.00694 2.78663 D47 -2.48056 0.00009 -0.00052 0.01374 0.01322 -2.46733 D48 1.76261 -0.00053 -0.00027 0.01473 0.01446 1.77706 D49 -0.40581 0.00024 0.00010 0.01557 0.01567 -0.39013 D50 -0.03271 -0.00037 -0.00828 0.01678 0.00848 -0.02424 D51 3.08596 -0.00044 -0.00637 0.01125 0.00487 3.09083 D52 -3.13770 0.00011 -0.00092 0.00205 0.00113 -3.13657 D53 -0.01902 0.00005 0.00099 -0.00348 -0.00248 -0.02150 D54 -3.08439 0.00028 0.00686 -0.00933 -0.00250 -3.08689 D55 0.04817 0.00039 0.00712 -0.01312 -0.00601 0.04215 D56 0.02199 -0.00010 -0.00026 0.00471 0.00445 0.02644 D57 -3.12864 0.00001 0.00001 0.00092 0.00094 -3.12770 D58 -3.13822 -0.00013 -0.00190 0.00244 0.00054 -3.13768 D59 -0.05944 -0.00012 -0.00278 0.00268 -0.00011 -0.05955 D60 0.53473 0.00008 0.00031 0.00793 0.00823 0.54296 D61 -2.66967 0.00008 -0.00058 0.00817 0.00759 -2.66209 D62 -3.12009 -0.00006 0.00313 -0.01199 -0.00885 -3.12894 D63 0.04786 0.00002 0.00094 -0.00563 -0.00468 0.04317 D64 -0.49839 -0.00011 0.00113 -0.01809 -0.01695 -0.51535 D65 2.66955 -0.00003 -0.00106 -0.01173 -0.01279 2.65677 D66 3.11584 0.00027 0.00383 0.00531 0.00914 3.12498 D67 0.04007 0.00033 0.00475 0.00511 0.00986 0.04993 D68 3.12996 -0.00013 -0.00459 -0.00761 -0.01219 3.11777 D69 -0.00551 -0.00038 -0.00430 -0.00924 -0.01354 -0.01905 D70 0.00229 -0.00008 0.00122 0.00146 0.00267 0.00497 D71 -3.12924 0.00002 0.00286 -0.00413 -0.00127 -3.13051 D72 -0.01515 0.00011 -0.00058 -0.00383 -0.00441 -0.01956 D73 3.13610 -0.00001 -0.00086 0.00022 -0.00065 3.13544 D74 0.90900 0.00174 -0.00333 -0.01410 -0.01744 0.89157 D75 2.97662 0.00196 -0.00362 -0.01528 -0.01891 2.95771 D76 -1.15473 0.00082 -0.00470 -0.01597 -0.02070 -1.17543 D77 2.98773 0.00091 -0.00096 -0.01017 -0.01113 2.97660 D78 -1.22783 0.00112 -0.00126 -0.01135 -0.01261 -1.24044 D79 0.92400 -0.00002 -0.00234 -0.01204 -0.01439 0.90960 D80 -1.15906 -0.00049 -0.00459 -0.01446 -0.01903 -1.17809 D81 0.90856 -0.00028 -0.00489 -0.01564 -0.02050 0.88806 D82 3.06039 -0.00141 -0.00597 -0.01633 -0.02229 3.03810 D83 0.69325 0.00033 0.00104 -0.00609 -0.00505 0.68820 D84 2.78433 -0.00037 0.00110 -0.00485 -0.00376 2.78057 D85 -1.36159 -0.00035 0.00093 -0.00669 -0.00576 -1.36734 D86 2.77354 0.00184 0.00088 -0.00733 -0.00645 2.76708 D87 -1.41857 0.00114 0.00094 -0.00610 -0.00516 -1.42373 D88 0.71870 0.00116 0.00077 -0.00793 -0.00716 0.71154 D89 -1.37119 0.00054 0.00016 -0.00892 -0.00876 -1.37996 D90 0.71989 -0.00017 0.00022 -0.00769 -0.00747 0.71241 D91 2.85715 -0.00014 0.00005 -0.00952 -0.00947 2.84768 D92 -1.63733 0.00054 -0.00224 -0.00119 -0.00343 -1.64076 D93 0.35035 -0.00027 -0.00188 -0.00053 -0.00241 0.34794 D94 2.45726 0.00066 -0.00269 -0.00133 -0.00402 2.45324 D95 2.55060 -0.00157 -0.00225 -0.00033 -0.00258 2.54803 D96 -1.74490 -0.00238 -0.00189 0.00033 -0.00155 -1.74645 D97 0.36201 -0.00145 -0.00270 -0.00046 -0.00316 0.35885 D98 0.41515 0.00011 -0.00245 -0.00190 -0.00435 0.41080 D99 2.40283 -0.00071 -0.00209 -0.00123 -0.00332 2.39951 D100 -1.77345 0.00022 -0.00290 -0.00203 -0.00493 -1.77838 D101 1.43173 -0.00031 0.00133 0.00431 0.00564 1.43737 D102 -0.67959 0.00010 0.00140 0.00337 0.00477 -0.67482 D103 -2.81477 -0.00001 0.00150 0.00486 0.00636 -2.80841 D104 -0.61978 -0.00022 0.00078 0.00406 0.00484 -0.61495 D105 -2.73111 0.00020 0.00085 0.00312 0.00397 -2.72714 D106 1.41690 0.00009 0.00095 0.00461 0.00556 1.42246 D107 -2.71963 -0.00046 0.00188 0.00554 0.00741 -2.71222 D108 1.45223 -0.00005 0.00195 0.00459 0.00655 1.45877 D109 -0.68295 -0.00015 0.00205 0.00609 0.00814 -0.67481 D110 0.01113 0.00003 -0.00140 0.00140 -0.00000 0.01112 D111 -3.13925 -0.00007 -0.00283 0.00627 0.00344 -3.13581 D112 3.13122 -0.00005 0.00038 -0.00381 -0.00343 3.12779 D113 -0.01915 -0.00014 -0.00105 0.00107 0.00001 -0.01914 D114 -0.00891 -0.00008 0.00101 0.01054 0.01156 0.00265 D115 -3.13961 0.00003 0.00279 0.00450 0.00729 -3.13232 D116 3.12633 0.00018 0.00071 0.01224 0.01296 3.13929 D117 -0.00438 0.00029 0.00249 0.00619 0.00869 0.00431 Item Value Threshold Converged? Maximum Force 0.006322 0.002500 NO RMS Force 0.001320 0.001667 YES Maximum Displacement 0.838876 0.010000 NO RMS Displacement 0.160161 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.888142 0.000000 3 P 2.784585 5.335957 0.000000 4 O 1.593757 1.672332 4.087934 0.000000 5 O 1.619231 3.815579 1.667085 2.527287 0.000000 6 O 3.875498 1.591243 6.489048 2.416492 4.912911 7 O 1.583840 3.973891 3.271480 2.483629 2.553363 8 O 3.112195 1.610046 5.619007 2.585709 4.393130 9 O 3.353863 5.523659 1.585345 4.671886 2.570949 10 O 4.071471 6.276470 1.582191 5.071623 2.566386 11 O 8.627504 6.289785 11.227853 7.151491 9.618937 12 O 5.912960 4.242379 8.580647 4.623308 7.086599 13 O 1.496457 3.163768 3.216894 2.599234 2.569737 14 O 3.702644 1.469883 5.601930 2.642830 4.109379 15 O 3.078856 5.935911 1.485754 4.505302 2.546294 16 O 8.029169 8.300558 10.173784 8.005521 9.523056 17 N 4.431720 4.388526 6.850027 4.478362 6.043600 18 N 7.128151 6.004167 9.791959 6.194866 8.504137 19 N 5.313947 4.510570 8.003605 4.709514 6.862213 20 N 6.066607 6.226235 8.368337 6.064209 7.640210 21 N 8.304678 7.783937 10.783211 7.701694 9.728776 22 C 5.230769 2.654044 7.862163 3.832642 6.299167 23 C 7.156251 5.545498 9.853007 5.967120 8.414460 24 C 6.167326 3.910458 8.799072 4.713912 7.211912 25 C 7.580896 5.198722 10.259366 6.176524 8.688922 26 C 7.793877 5.758323 10.552524 6.563413 9.080493 27 C 5.167932 4.985244 7.670072 4.989043 6.773844 28 C 6.386676 5.606932 9.026643 5.701569 7.871939 29 C 7.099274 7.145129 9.413335 6.945021 8.628995 30 C 7.205012 6.812138 9.696633 6.730966 8.698472 31 C 8.221929 7.339210 10.792708 7.387867 9.584968 32 H 2.132863 4.835649 2.790606 3.316631 2.597158 33 H 2.623935 2.161669 4.902445 2.639157 3.879778 34 H 4.472029 6.738359 2.146459 5.392965 2.995400 35 H 3.016213 5.061630 2.154761 4.366189 2.728418 36 H 8.711599 6.260072 11.215314 7.175541 9.572955 37 H 3.734761 3.415339 6.271633 3.650393 5.330533 38 H 4.516524 5.012141 6.643241 4.899430 6.075664 39 H 4.661814 3.572739 7.417684 3.854226 6.151193 40 H 5.685820 2.864374 8.155271 4.259874 6.568881 41 H 5.397177 2.960889 8.098838 4.210402 6.637424 42 H 7.882048 6.319468 10.499845 6.639500 9.038899 43 H 6.358166 4.148434 8.830446 4.812948 7.196194 44 H 7.819502 5.223349 10.476520 6.440151 8.914399 45 H 8.874225 6.839180 11.633481 7.649490 10.165173 46 H 7.485356 5.494805 10.268643 6.386675 8.866870 47 H 9.046110 8.036173 11.600490 8.110818 10.339797 6 7 8 9 10 6 O 0.000000 7 O 4.468525 0.000000 8 O 2.518804 4.110685 0.000000 9 O 6.905945 4.231222 5.523253 0.000000 10 O 7.422337 4.580742 6.818791 2.420494 0.000000 11 O 4.826501 8.856749 6.840420 11.728744 12.044751 12 O 2.692049 5.863743 4.669277 9.207386 9.575048 13 O 4.393381 2.636357 2.688346 3.070682 4.632734 14 O 2.632347 5.029832 2.635287 5.608883 6.254385 15 O 6.868089 2.816179 6.060594 2.667507 2.636412 16 O 7.630325 7.103711 7.543317 10.689137 11.621411 17 N 4.397569 4.344980 3.190368 6.941381 8.346950 18 N 4.653821 6.700924 5.926567 10.423584 10.969954 19 N 3.681885 5.044363 3.936162 8.409485 9.344519 20 N 5.781138 5.423461 5.315346 8.721538 9.858239 21 N 6.609675 7.534941 7.479736 11.470991 12.055534 22 C 1.449517 5.829002 3.166222 8.150977 8.795610 23 C 4.034929 6.975385 5.735533 10.462516 10.910102 24 C 2.387312 6.463801 4.517681 9.287322 9.688234 25 C 3.789490 7.880926 5.552365 10.654090 11.184375 26 C 4.346014 7.864741 5.790812 10.968988 11.625825 27 C 4.553487 4.777812 4.082241 7.977103 9.127022 28 C 4.520470 5.903483 5.239303 9.575580 10.319950 29 C 6.436375 6.300591 6.422182 9.911058 10.849211 30 C 5.818065 6.491819 6.335584 10.284983 11.039787 31 C 5.998494 7.598175 7.237244 11.503656 11.977730 32 H 5.432085 0.989888 4.934005 3.887427 4.096982 33 H 3.331124 3.733976 0.996764 4.668264 6.176415 34 H 7.735516 4.703210 7.378148 3.293219 0.972326 35 H 6.464104 3.983611 4.822148 0.976693 3.301323 36 H 4.883385 9.059382 6.976723 11.702369 11.927138 37 H 3.591200 3.950032 2.180923 6.324292 7.713005 38 H 5.216081 4.315012 3.767136 6.670955 8.194965 39 H 2.669227 4.578307 3.220548 7.842574 8.682769 40 H 2.091032 6.495993 3.541478 8.339160 8.962989 41 H 2.077913 5.977880 2.873594 8.252824 9.168963 42 H 4.752711 7.622294 6.683231 11.214119 11.471273 43 H 2.682807 6.672816 5.082781 9.417223 9.563001 44 H 4.032012 8.304289 5.462114 10.716863 11.399286 45 H 5.424770 8.897519 6.842289 12.054489 12.707262 46 H 4.267027 7.613015 5.237997 10.560989 11.432613 47 H 6.600076 8.431978 8.071155 12.365999 12.715518 11 12 13 14 15 11 O 0.000000 12 O 3.178053 0.000000 13 O 9.135654 6.521852 0.000000 14 O 6.771561 5.284724 3.887033 0.000000 15 O 11.483413 8.607477 3.589968 6.508048 0.000000 16 O 8.879584 6.430585 8.073706 9.756522 9.365087 17 N 7.604364 4.932106 3.979882 5.727095 6.584662 18 N 4.344014 2.329893 7.570935 7.247664 9.511904 19 N 5.646685 2.954227 5.425953 5.901971 7.751459 20 N 7.926747 5.236106 5.940605 7.660537 7.768457 21 N 6.409499 4.505251 8.687359 9.144568 10.214348 22 C 3.730609 2.412780 5.530627 3.332657 8.265008 23 C 2.934902 1.431196 7.664876 6.598583 9.773219 24 C 2.466470 1.433640 6.685912 4.622607 9.060717 25 C 1.420778 2.397401 7.943635 5.801563 10.515135 26 C 2.369790 2.340539 8.083492 6.640398 10.614395 27 C 7.034282 4.306213 5.041334 6.405909 7.271489 28 C 5.385296 2.895568 6.670224 6.971594 8.665224 29 C 7.814241 5.290354 7.165034 8.593526 8.736155 30 C 6.514860 4.170811 7.456783 8.220435 9.145680 31 C 5.191933 3.591872 8.702746 8.606562 10.368799 32 H 9.828034 6.824482 3.013613 5.771968 1.977410 33 H 7.812756 5.502440 1.819854 3.013144 5.350929 34 H 12.225692 9.717881 5.244611 6.793223 2.744670 35 H 11.280306 8.745792 2.344070 5.265062 2.966840 36 H 0.970167 3.682443 9.256203 6.540598 11.579831 37 H 7.223102 4.603407 3.272950 4.724726 6.201743 38 H 8.603011 5.860586 3.914572 6.307955 6.249979 39 H 5.189930 2.361633 4.887744 4.952201 7.311410 40 H 3.908751 3.362396 5.927454 3.026515 8.732408 41 H 4.126342 2.751277 5.436515 3.776852 8.435700 42 H 2.771934 2.083852 8.524069 7.294011 10.399662 43 H 2.530836 2.061544 7.053624 4.646078 9.159194 44 H 2.086429 3.276660 8.016965 5.647555 10.842438 45 H 2.494271 3.301865 9.151541 7.678381 11.665823 46 H 3.313231 2.738280 7.586082 6.439549 10.323725 47 H 5.025846 4.007279 9.608458 9.226405 11.202726 16 17 18 19 20 16 O 0.000000 17 N 4.607405 0.000000 18 N 4.599505 4.806600 0.000000 19 N 4.093349 2.334851 2.483275 0.000000 20 N 2.297856 2.309643 4.086698 2.398111 0.000000 21 N 3.066110 5.459420 2.252792 3.581493 3.765793 22 C 7.838487 4.828457 4.366688 3.770999 6.082004 23 C 6.007893 5.410391 1.442985 3.145863 5.218690 24 C 7.668783 5.554431 3.549054 3.886693 6.277072 25 C 8.005461 6.297821 3.697490 4.486682 6.812812 26 C 6.736762 5.714573 2.531540 3.671796 5.793487 27 C 3.478080 1.373159 3.666654 1.401812 1.295394 28 C 3.594307 3.567766 1.374186 1.379795 2.727234 29 C 1.219369 3.632341 3.607513 2.874718 1.414136 30 C 2.385136 4.097326 2.214480 2.431649 2.419911 31 C 4.273479 5.747264 1.396520 3.550032 4.494298 32 H 7.584643 5.042936 7.576191 5.915691 6.020478 33 H 7.731394 3.249697 6.635148 4.481714 5.469073 34 H 11.719327 8.748531 11.076167 9.597182 10.087162 35 H 10.036195 6.139788 9.868959 7.743190 8.003199 36 H 9.700714 8.114890 5.171806 6.287624 8.629616 37 H 5.495062 1.011971 4.961074 2.527651 3.213702 38 H 4.643866 1.010672 5.634600 3.219063 2.458146 39 H 5.032195 2.570985 2.770033 1.014169 3.257637 40 H 8.906078 5.687385 5.378034 4.826069 7.102205 41 H 7.298135 4.154413 4.187453 3.244594 5.466945 42 H 6.590082 6.426864 2.052845 4.138517 6.073528 43 H 8.481517 6.409125 4.286950 4.793272 7.145835 44 H 8.586170 6.476860 4.542280 4.945339 7.237660 45 H 7.097092 6.591437 3.016899 4.517857 6.436170 46 H 6.279582 4.950148 2.684423 3.123109 5.151787 47 H 5.196615 6.789202 2.158817 4.540095 5.573786 21 22 23 24 25 21 N 0.000000 22 C 6.505692 0.000000 23 C 3.633782 3.476673 0.000000 24 C 5.793091 1.522260 2.344830 0.000000 25 C 5.879386 2.561327 2.371984 1.555019 0.000000 26 C 4.547341 3.316432 1.535389 2.397440 1.528423 27 C 4.092616 4.852913 4.519795 5.200762 5.834382 28 C 2.258167 4.464828 2.542468 4.095004 4.467813 29 C 2.595030 6.620932 4.958176 6.492267 6.877055 30 C 1.385098 5.836877 3.628329 5.430708 5.710606 31 C 1.303269 5.746925 2.534523 4.819861 4.807951 32 H 8.250138 6.805292 7.913283 7.443684 8.867793 33 H 8.007869 4.136855 6.574076 5.454811 6.532490 34 H 12.091009 9.145082 11.039385 9.911276 11.439142 35 H 10.898781 7.640884 9.948765 8.833316 10.136899 36 H 7.289201 3.811382 3.734035 2.700425 1.962362 37 H 5.977942 4.112543 5.305455 5.029235 5.894920 38 H 6.011539 5.766963 6.340410 6.523509 7.304872 39 H 4.299195 2.878901 2.989960 3.140511 3.998428 40 H 7.552025 1.095463 4.362925 2.167715 2.907551 41 H 6.200056 1.095754 3.522531 2.176929 2.759847 42 H 3.890934 4.230093 1.096519 2.862423 2.767390 43 H 6.489757 2.149208 3.027787 1.097139 2.194769 44 H 6.675232 2.616461 3.341285 2.214789 1.099913 45 H 4.700119 4.347873 2.208195 3.355587 2.182213 46 H 4.525960 3.247726 2.167041 2.821093 2.178944 47 H 2.131495 6.252421 2.813113 5.122748 4.941312 26 27 28 29 30 26 C 0.000000 27 C 5.002560 0.000000 28 C 3.356606 2.335222 0.000000 29 C 5.672759 2.378895 2.460148 0.000000 30 C 4.457023 2.725265 1.375301 1.470726 0.000000 31 C 3.537563 4.459062 2.192653 3.583540 2.136319 32 H 8.835328 5.515161 6.740813 6.895374 7.212053 33 H 6.714047 4.342428 5.818327 6.685254 6.791049 34 H 11.860858 9.413432 10.475279 10.986465 11.144951 35 H 10.383724 7.248661 8.961452 9.247493 9.666256 36 H 3.226715 7.661349 6.153437 8.605320 7.338846 37 H 5.552907 2.079871 3.886885 4.446638 4.676583 38 H 6.701461 2.009292 4.331366 3.866555 4.628357 39 H 3.521198 2.102196 2.062401 3.819421 3.286784 40 H 3.987227 5.850313 5.538203 7.687364 6.911277 41 H 3.125517 4.232611 4.079384 6.085027 5.415902 42 H 2.177089 5.478786 3.354567 5.640380 4.222479 43 H 3.264412 6.082871 4.938352 7.326421 6.229993 44 H 2.199371 6.194698 5.132610 7.441879 6.390204 45 H 1.091746 5.790056 3.986365 6.138748 4.866978 46 H 1.094996 4.329228 3.065674 5.192080 4.170435 47 H 3.754189 5.523260 3.221587 4.614017 3.194636 31 32 33 34 35 31 C 0.000000 32 H 8.397847 0.000000 33 H 7.888343 4.426229 0.000000 34 H 12.014072 4.146265 6.793935 0.000000 35 H 10.964356 3.775258 3.905123 4.131291 0.000000 36 H 6.073553 10.021833 7.946991 12.113747 11.302940 37 H 6.067761 4.729025 2.302244 8.160224 5.534478 38 H 6.457119 4.845159 3.564913 8.604103 5.849061 39 H 4.027898 5.518041 3.870897 8.948637 7.221127 40 H 6.741152 7.442062 4.486031 9.361431 7.865307 41 H 5.571944 6.949059 3.860713 9.578975 7.632818 42 H 2.628718 8.533984 7.518750 11.527358 10.761634 43 H 5.448604 7.620789 5.975070 9.724886 9.066196 44 H 5.686960 9.292655 6.457813 11.736388 10.160367 45 H 3.651463 9.859311 7.763697 12.927562 11.459820 46 H 3.770926 8.575247 6.131324 11.735578 9.903597 47 H 1.082631 9.234428 8.771625 12.711780 11.862778 36 37 38 39 40 36 H 0.000000 37 H 7.631561 0.000000 38 H 9.109984 1.722962 0.000000 39 H 5.713089 2.351613 3.508450 0.000000 40 H 3.741920 4.891712 6.594500 3.942439 0.000000 41 H 4.374863 3.508208 5.120976 2.506270 1.787472 42 H 3.565381 6.327199 7.329229 3.983171 5.009432 43 H 2.443797 5.823775 7.340829 3.990938 2.444835 44 H 2.329885 6.008951 7.482428 4.443050 2.643265 45 H 3.430144 6.516774 7.557213 4.511544 4.915441 46 H 4.076406 4.837705 5.932592 3.091949 3.964135 47 H 5.911402 7.054425 7.522382 4.908869 7.173515 41 42 43 44 45 41 H 0.000000 42 H 4.453521 0.000000 43 H 3.071159 3.209880 0.000000 44 H 2.632035 3.836548 2.837625 0.000000 45 H 4.140478 2.456011 4.082654 2.715507 0.000000 46 H 2.702587 3.064118 3.854231 2.442443 1.781947 47 H 6.186175 2.483041 5.616095 5.879203 3.628152 46 47 46 H 0.000000 47 H 4.228595 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.937194 0.157559 -0.128266 2 15 0 -1.138111 -1.943746 0.701902 3 15 0 -5.639111 0.583153 -0.650212 4 8 0 -1.865738 -0.976889 -0.452412 5 8 0 -4.309280 -0.415073 -0.769656 6 8 0 0.279477 -2.001259 -0.018645 7 8 0 -2.486105 1.346815 -1.072054 8 8 0 -0.896443 -0.948965 1.944583 9 8 0 -6.138121 0.399482 0.843298 10 8 0 -6.784792 -0.198990 -1.411129 11 8 0 4.671547 -3.860155 -0.759822 12 8 0 2.708980 -1.371310 -0.992202 13 8 0 -3.106566 0.452352 1.329058 14 8 0 -1.843250 -3.205826 0.967406 15 8 0 -5.241480 1.923015 -1.154319 16 8 0 3.537304 4.895531 0.188056 17 7 0 0.540625 1.898954 1.995990 18 7 0 4.150339 0.451926 -0.828806 19 7 0 2.244787 1.039318 0.651227 20 7 0 2.051150 3.389903 1.085037 21 7 0 4.954760 2.530951 -1.153813 22 6 0 1.421069 -2.640332 0.605415 23 6 0 4.084672 -0.987877 -0.898536 24 6 0 2.529360 -2.680957 -0.437330 25 6 0 3.901192 -3.101613 0.162012 26 6 0 4.604802 -1.754691 0.325751 27 6 0 1.631378 2.170520 1.207273 28 6 0 3.342589 1.321133 -0.135694 29 6 0 3.178947 3.735911 0.305208 30 6 0 3.842710 2.587456 -0.330012 31 6 0 5.102642 1.268642 -1.442288 32 1 0 -3.270069 1.903661 -1.307006 33 1 0 -1.725842 -0.426351 2.124890 34 1 0 -6.811263 0.020359 -2.358020 35 1 0 -5.439886 0.602912 1.495228 36 1 0 4.240843 -4.718644 -0.896625 37 1 0 0.062738 1.009625 1.926688 38 1 0 -0.028823 2.707746 2.203454 39 1 0 1.691240 0.220185 0.425072 40 1 0 1.149719 -3.653002 0.923077 41 1 0 1.716187 -2.052335 1.481680 42 1 0 4.627643 -1.291740 -1.801423 43 1 0 2.238389 -3.362237 -1.246595 44 1 0 3.785881 -3.636724 1.116040 45 1 0 5.690873 -1.865289 0.336935 46 1 0 4.285691 -1.249354 1.243259 47 1 0 5.870852 0.840362 -2.073572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1886457 0.0687598 0.0555089 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4113.9248230160 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66456640 A.U. after 13 cycles Convg = 0.3287D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005266074 RMS 0.001250838 Step number 40 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.68D-01 RLast= 7.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00234 0.00386 0.00539 0.00602 0.00731 Eigenvalues --- 0.01068 0.01304 0.01695 0.01915 0.02203 Eigenvalues --- 0.02316 0.02342 0.02534 0.02674 0.02756 Eigenvalues --- 0.03001 0.03057 0.03180 0.03513 0.03577 Eigenvalues --- 0.03737 0.04081 0.04420 0.04693 0.04858 Eigenvalues --- 0.05054 0.05271 0.05431 0.05488 0.05665 Eigenvalues --- 0.05708 0.05765 0.05916 0.06059 0.06455 Eigenvalues --- 0.06841 0.07092 0.07367 0.07688 0.08388 Eigenvalues --- 0.09211 0.11367 0.11604 0.11862 0.12200 Eigenvalues --- 0.13634 0.14065 0.14409 0.14564 0.14863 Eigenvalues --- 0.15216 0.15652 0.15820 0.15977 0.16021 Eigenvalues --- 0.16027 0.16177 0.16319 0.16496 0.16844 Eigenvalues --- 0.17106 0.17797 0.18062 0.18584 0.20194 Eigenvalues --- 0.20341 0.20608 0.20945 0.21839 0.22623 Eigenvalues --- 0.23324 0.23762 0.23952 0.24249 0.24874 Eigenvalues --- 0.24951 0.25026 0.25077 0.25293 0.25665 Eigenvalues --- 0.27250 0.27558 0.28305 0.29957 0.33912 Eigenvalues --- 0.34049 0.34232 0.34275 0.34302 0.34378 Eigenvalues --- 0.34486 0.35535 0.36430 0.37830 0.38750 Eigenvalues --- 0.39688 0.40636 0.41699 0.44065 0.45064 Eigenvalues --- 0.47867 0.49421 0.51078 0.51623 0.54340 Eigenvalues --- 0.55150 0.56110 0.58119 0.59597 0.60954 Eigenvalues --- 0.61211 0.61824 0.63794 0.66612 0.69253 Eigenvalues --- 0.73275 0.74329 0.76879 0.77833 0.79246 Eigenvalues --- 0.82821 0.83828 0.91853 0.93807 0.95608 Eigenvalues --- 0.97442 0.98303 0.99400 0.99967 1.00294 Eigenvalues --- 1.02187 1.12646 1.26842 3.70345 30.44772 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78843 0.74301 0.06161 -1.03642 0.44337 Cosine: 0.897 > 0.670 Length: 1.123 GDIIS step was calculated using 5 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.05195207 RMS(Int)= 0.00068966 Iteration 2 RMS(Cart)= 0.00186965 RMS(Int)= 0.00005760 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00005759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005759 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01176 0.00135 0.01013 -0.00045 0.00968 3.02145 R2 3.05990 0.00304 0.00915 0.00550 0.01465 3.07455 R3 2.99302 -0.00081 0.00044 0.00035 0.00078 2.99381 R4 2.82789 0.00028 -0.00422 0.00151 -0.00271 2.82518 R5 3.16025 -0.00204 -0.00821 -0.00194 -0.01015 3.15010 R6 3.00701 0.00410 0.00356 0.00245 0.00601 3.01302 R7 3.04255 -0.00048 -0.00226 -0.00048 -0.00274 3.03981 R8 2.77768 -0.00054 0.00035 -0.00034 0.00001 2.77768 R9 3.15033 -0.00413 -0.01767 0.00220 -0.01547 3.13487 R10 2.99587 0.00016 0.00058 -0.00139 -0.00081 2.99506 R11 2.98991 0.00342 0.00457 0.00302 0.00760 2.99750 R12 2.80767 -0.00036 0.00257 0.00063 0.00320 2.81087 R13 2.73919 -0.00035 -0.00939 -0.00087 -0.01026 2.72893 R14 1.87062 -0.00024 0.00679 0.00128 0.00808 1.87869 R15 1.88361 -0.00218 -0.00571 -0.00166 -0.00737 1.87624 R16 1.84568 0.00190 -0.00008 0.00326 0.00318 1.84886 R17 1.83743 0.00037 0.00165 0.00085 0.00249 1.83992 R18 2.68488 -0.00028 -0.00123 -0.00125 -0.00248 2.68240 R19 1.83335 -0.00000 -0.00005 -0.00006 -0.00010 1.83325 R20 2.70457 0.00233 -0.00243 0.00090 -0.00152 2.70305 R21 2.70919 0.00115 -0.00077 -0.00041 -0.00118 2.70800 R22 2.30427 -0.00038 -0.00030 -0.00009 -0.00039 2.30388 R23 2.59489 -0.00198 -0.00107 -0.00066 -0.00173 2.59316 R24 1.91235 -0.00114 -0.00036 -0.00060 -0.00096 1.91139 R25 1.90989 -0.00050 -0.00000 -0.00044 -0.00044 1.90945 R26 2.72685 0.00028 0.00104 0.00125 0.00230 2.72914 R27 2.59683 -0.00052 0.00063 -0.00071 -0.00004 2.59679 R28 2.63904 0.00018 0.00086 -0.00011 0.00081 2.63985 R29 2.64904 -0.00070 0.00097 -0.00054 0.00046 2.64950 R30 2.60743 -0.00142 -0.00058 -0.00034 -0.00087 2.60656 R31 1.91650 -0.00028 0.00011 0.00025 0.00036 1.91687 R32 2.44794 -0.00046 0.00005 0.00012 0.00016 2.44810 R33 2.67233 0.00026 0.00131 0.00055 0.00181 2.67414 R34 2.61746 -0.00019 0.00170 0.00004 0.00168 2.61914 R35 2.46282 -0.00039 -0.00059 0.00031 -0.00027 2.46255 R36 2.87666 0.00162 0.00100 0.00035 0.00135 2.87801 R37 2.07013 -0.00001 0.00070 -0.00011 0.00059 2.07071 R38 2.07067 0.00013 0.00118 0.00001 0.00119 2.07186 R39 2.90146 -0.00029 -0.00001 -0.00020 -0.00020 2.90126 R40 2.07212 -0.00004 0.00053 -0.00027 0.00026 2.07238 R41 2.93856 -0.00037 0.00331 -0.00150 0.00180 2.94036 R42 2.07329 0.00012 0.00019 0.00024 0.00043 2.07372 R43 2.88830 -0.00093 -0.00082 0.00125 0.00043 2.88874 R44 2.07854 -0.00000 0.00031 -0.00001 0.00031 2.07884 R45 2.06310 0.00007 0.00006 0.00026 0.00032 2.06342 R46 2.06924 -0.00006 -0.00010 -0.00037 -0.00047 2.06878 R47 2.59894 0.00035 -0.00062 0.00001 -0.00063 2.59832 R48 2.77927 -0.00035 0.00056 0.00066 0.00118 2.78045 R49 2.04588 -0.00011 0.00028 0.00018 0.00046 2.04633 A1 1.81047 0.00202 -0.00299 0.00404 0.00111 1.81158 A2 1.79447 0.00054 -0.00516 -0.00566 -0.01070 1.78376 A3 1.99806 -0.00274 0.00207 -0.00485 -0.00279 1.99527 A4 1.84506 -0.00004 -0.00878 0.01094 0.00224 1.84730 A5 1.93854 -0.00056 0.00287 -0.00870 -0.00584 1.93269 A6 2.05400 0.00112 0.00932 0.00547 0.01477 2.06878 A7 1.66690 0.00502 0.00569 0.00345 0.00912 1.67602 A8 1.81403 -0.00154 0.00020 -0.00282 -0.00264 1.81139 A9 1.99585 -0.00134 0.00031 0.00014 0.00046 1.99631 A10 1.81122 0.00077 -0.01162 0.00074 -0.01087 1.80035 A11 2.06932 -0.00189 0.00218 0.00075 0.00296 2.07228 A12 2.05229 -0.00010 0.00292 -0.00171 0.00122 2.05351 A13 1.82266 -0.00106 0.00442 -0.00789 -0.00353 1.81913 A14 1.82054 -0.00091 -0.00806 0.00357 -0.00451 1.81603 A15 1.87779 0.00098 0.00427 0.00769 0.01190 1.88969 A16 1.73947 0.00244 0.00823 0.00472 0.01289 1.75236 A17 2.10407 -0.00149 -0.01099 -0.00093 -0.01191 2.09217 A18 2.06737 -0.00012 0.00244 -0.00723 -0.00482 2.06256 A19 2.16960 0.00129 -0.00039 0.00569 0.00530 2.17490 A20 2.02173 -0.00326 0.00415 -0.00302 0.00113 2.02286 A21 2.12070 -0.00488 -0.00323 -0.00058 -0.00381 2.11688 A22 1.91587 -0.00024 0.00066 -0.00311 -0.00245 1.91342 A23 1.91630 0.00095 0.01238 0.00252 0.01490 1.93120 A24 1.96023 -0.00241 -0.00003 -0.01320 -0.01323 1.94700 A25 1.95685 0.00057 -0.00215 0.00044 -0.00170 1.95515 A26 1.89992 0.00002 0.00068 -0.00007 0.00061 1.90053 A27 1.91754 -0.00066 -0.00191 0.00341 0.00151 1.91906 A28 2.10549 -0.00136 0.00038 0.00381 0.00396 2.10945 A29 1.99018 0.00067 0.00243 0.00390 0.00609 1.99627 A30 2.03897 0.00080 0.00199 0.00399 0.00569 2.04466 A31 2.25075 0.00236 -0.00136 -0.00116 -0.00279 2.24796 A32 2.20600 -0.00207 -0.00034 0.00169 0.00107 2.20706 A33 1.82604 -0.00030 0.00031 -0.00101 -0.00082 1.82522 A34 1.99277 -0.00022 -0.00052 -0.00021 -0.00074 1.99203 A35 2.09600 0.00035 0.00133 0.00177 0.00311 2.09910 A36 2.06241 -0.00021 -0.00041 -0.00119 -0.00159 2.06082 A37 2.14218 -0.00039 0.00046 -0.00013 0.00007 2.14225 A38 1.83616 -0.00026 0.00026 -0.00063 -0.00041 1.83575 A39 1.86528 0.00527 0.01099 -0.00242 0.00857 1.87386 A40 1.91487 -0.00230 0.00181 0.00259 0.00438 1.91925 A41 1.89634 -0.00085 0.00135 0.00019 0.00163 1.89797 A42 1.93297 -0.00322 -0.00268 -0.00265 -0.00549 1.92748 A43 1.94553 0.00057 -0.00766 0.00209 -0.00564 1.93989 A44 1.90803 0.00058 -0.00311 0.00026 -0.00300 1.90503 A45 1.89044 0.00207 -0.00096 0.00214 0.00118 1.89162 A46 1.81729 0.00006 0.00101 0.00012 0.00114 1.81843 A47 1.92607 -0.00065 0.00192 -0.00009 0.00182 1.92788 A48 2.03127 -0.00113 -0.00086 0.00091 0.00003 2.03130 A49 1.86895 -0.00074 -0.00100 -0.00150 -0.00250 1.86646 A50 1.92882 0.00044 0.00014 -0.00144 -0.00132 1.92750 A51 1.90917 0.00304 0.00269 -0.00107 0.00159 1.91077 A52 1.86060 -0.00064 0.00143 -0.00162 -0.00018 1.86042 A53 1.89125 -0.00023 -0.00032 0.00129 0.00092 1.89217 A54 1.96654 -0.00138 -0.00608 -0.00153 -0.00760 1.95894 A55 1.90577 -0.00107 0.00473 0.00045 0.00514 1.91092 A56 1.92867 0.00039 -0.00230 0.00251 0.00025 1.92892 A57 1.95270 -0.00017 0.00134 -0.00056 0.00079 1.95349 A58 1.86544 -0.00139 0.00098 -0.00043 0.00055 1.86599 A59 1.93893 0.00032 0.00092 -0.00005 0.00086 1.93979 A60 1.78137 0.00141 -0.00104 0.00038 -0.00067 1.78069 A61 1.95349 -0.00061 -0.00184 -0.00047 -0.00231 1.95118 A62 1.96500 0.00049 -0.00037 0.00119 0.00081 1.96581 A63 1.77088 -0.00042 0.00026 0.00058 0.00085 1.77172 A64 1.97769 -0.00005 -0.00068 0.00039 -0.00031 1.97739 A65 1.91657 0.00023 0.00043 -0.00193 -0.00150 1.91507 A66 1.94957 -0.00051 0.00035 0.00072 0.00107 1.95064 A67 1.94153 0.00083 -0.00007 -0.00010 -0.00018 1.94135 A68 1.90507 -0.00006 -0.00026 0.00030 0.00005 1.90511 A69 1.99966 -0.00118 0.00077 -0.00149 -0.00068 1.99898 A70 2.09182 0.00045 -0.00031 0.00111 0.00084 2.09266 A71 2.18999 0.00073 -0.00052 0.00049 -0.00011 2.18988 A72 2.24739 -0.00019 -0.00116 -0.00163 -0.00277 2.24462 A73 1.87275 0.00011 0.00000 0.00106 0.00112 1.87387 A74 2.16273 0.00007 0.00128 0.00057 0.00180 2.16453 A75 2.11771 0.00005 -0.00001 -0.00005 0.00004 2.11775 A76 2.17545 0.00034 0.00048 0.00049 0.00107 2.17653 A77 1.99001 -0.00039 -0.00048 -0.00042 -0.00110 1.98891 A78 1.91604 0.00002 -0.00012 -0.00035 -0.00045 1.91559 A79 2.27981 -0.00021 0.00030 0.00049 0.00088 2.28069 A80 2.08732 0.00019 -0.00030 -0.00018 -0.00059 2.08673 A81 1.97342 0.00044 -0.00034 0.00103 0.00076 1.97418 A82 2.10444 -0.00018 0.00010 -0.00060 -0.00054 2.10389 A83 2.20526 -0.00026 0.00027 -0.00038 -0.00015 2.20511 D1 -1.95914 0.00073 -0.05722 0.03495 -0.02233 -1.98147 D2 2.40471 -0.00009 -0.04523 0.02372 -0.02146 2.38325 D3 0.15605 -0.00014 -0.05457 0.02424 -0.03033 0.12572 D4 -3.10171 -0.00104 0.04826 -0.00939 0.03896 -3.06275 D5 -1.21997 0.00030 0.03881 -0.01028 0.02843 -1.19154 D6 1.02678 0.00131 0.04610 -0.00131 0.04480 1.07158 D7 2.65137 0.00209 0.01143 0.02429 0.03572 2.68709 D8 0.75811 -0.00030 0.01941 0.01834 0.03775 0.79587 D9 -1.41844 -0.00031 0.01618 0.01694 0.03311 -1.38532 D10 -2.50808 -0.00081 0.04474 0.01702 0.06176 -2.44632 D11 -0.66349 0.00116 0.03426 0.01829 0.05254 -0.61094 D12 1.59671 -0.00111 0.03843 0.01394 0.05237 1.64908 D13 3.04383 0.00071 0.00141 0.00641 0.00785 3.05168 D14 1.19677 0.00076 0.00171 0.00825 0.00995 1.20672 D15 -1.11683 0.00173 0.00690 0.00933 0.01621 -1.10062 D16 0.82170 -0.00143 0.05533 0.00387 0.05918 0.88087 D17 2.55585 0.00373 0.05800 0.00696 0.06501 2.62086 D18 -1.40394 0.00174 0.05266 0.00729 0.05993 -1.34401 D19 -1.36973 0.00100 -0.04888 -0.01139 -0.06017 -1.42990 D20 3.09562 -0.00100 -0.05638 -0.01508 -0.07149 3.02414 D21 0.88551 -0.00088 -0.05677 -0.01285 -0.06970 0.81581 D22 0.98899 -0.00062 0.08339 -0.07092 0.01254 1.00153 D23 2.86732 -0.00107 0.07862 -0.06765 0.01096 2.87828 D24 -1.12195 -0.00006 0.08140 -0.07391 0.00743 -1.11453 D25 -1.56407 -0.00082 -0.05570 0.00616 -0.04950 -1.61357 D26 2.83909 -0.00024 -0.06077 0.01211 -0.04869 2.79040 D27 0.52218 -0.00033 -0.05500 0.01445 -0.04056 0.48162 D28 3.00311 -0.00410 0.01573 -0.03784 -0.02208 2.98103 D29 0.90643 -0.00205 0.01169 -0.03467 -0.02306 0.88337 D30 -1.17866 -0.00089 0.01358 -0.03662 -0.02299 -1.20165 D31 -1.18913 0.00058 0.01521 0.00049 0.01570 -1.17343 D32 -3.12527 -0.00024 0.01527 0.00055 0.01582 -3.10946 D33 1.00805 -0.00012 0.01452 -0.00060 0.01392 1.02197 D34 -2.66101 -0.00048 -0.00513 0.00948 0.00435 -2.65666 D35 -0.48862 -0.00067 -0.00608 0.01176 0.00567 -0.48295 D36 1.58142 -0.00044 -0.00444 0.01009 0.00565 1.58707 D37 2.21816 0.00038 0.00295 -0.01648 -0.01352 2.20464 D38 0.08712 0.00069 0.00786 -0.01305 -0.00517 0.08195 D39 -1.98901 0.00070 0.00995 -0.01580 -0.00585 -1.99486 D40 -0.32483 0.00043 0.00469 0.02306 0.02781 -0.29702 D41 2.87634 0.00041 0.00575 0.02118 0.02699 2.90334 D42 -2.88970 -0.00009 -0.00377 0.00126 -0.00258 -2.89229 D43 0.31146 -0.00011 -0.00271 -0.00063 -0.00340 0.30807 D44 0.70943 0.00097 0.02317 0.00208 0.02526 0.73470 D45 -1.32935 0.00009 0.02312 -0.00018 0.02294 -1.30642 D46 2.78663 0.00090 0.02437 0.00230 0.02667 2.81330 D47 -2.46733 0.00030 -0.01547 -0.01946 -0.03491 -2.50224 D48 1.77706 -0.00058 -0.01551 -0.02172 -0.03724 1.73983 D49 -0.39013 0.00023 -0.01426 -0.01924 -0.03351 -0.42364 D50 -0.02424 -0.00035 -0.03373 -0.01681 -0.05044 -0.07467 D51 3.09083 -0.00045 -0.02661 -0.01675 -0.04326 3.04757 D52 -3.13657 0.00025 -0.00154 0.00106 -0.00049 -3.13706 D53 -0.02150 0.00014 0.00557 0.00112 0.00669 -0.01482 D54 -3.08689 0.00017 0.02661 0.01298 0.03971 -3.04718 D55 0.04215 0.00046 0.03115 0.01738 0.04860 0.09075 D56 0.02644 -0.00031 -0.00443 -0.00434 -0.00877 0.01767 D57 -3.12770 -0.00002 0.00011 0.00005 0.00012 -3.12758 D58 -3.13768 -0.00004 -0.00475 0.00439 -0.00036 -3.13804 D59 -0.05955 -0.00003 -0.00587 0.00641 0.00054 -0.05900 D60 0.54296 0.00017 -0.00533 0.00409 -0.00124 0.54172 D61 -2.66209 0.00018 -0.00646 0.00612 -0.00034 -2.66242 D62 -3.12894 -0.00009 0.00940 -0.00639 0.00300 -3.12594 D63 0.04317 0.00004 0.00124 -0.00646 -0.00525 0.03793 D64 -0.51535 -0.00011 0.01054 -0.00514 0.00540 -0.50994 D65 2.65677 0.00001 0.00238 -0.00520 -0.00284 2.65393 D66 3.12498 0.00011 0.01300 0.00729 0.02029 -3.13791 D67 0.04993 0.00016 0.01414 0.00525 0.01940 0.06933 D68 3.11777 -0.00003 -0.01712 -0.01084 -0.02798 3.08979 D69 -0.01905 -0.00026 -0.01586 -0.01554 -0.03139 -0.05044 D70 0.00497 -0.00025 0.00235 -0.00472 -0.00237 0.00260 D71 -3.13051 -0.00007 0.00936 0.00277 0.01215 -3.11836 D72 -0.01956 0.00034 0.00134 0.00558 0.00692 -0.01264 D73 3.13544 0.00003 -0.00351 0.00089 -0.00258 3.13286 D74 0.89157 0.00211 -0.00907 -0.00109 -0.01016 0.88140 D75 2.95771 0.00246 -0.00927 -0.00479 -0.01407 2.94364 D76 -1.17543 0.00123 -0.01291 -0.00229 -0.01527 -1.19070 D77 2.97660 0.00071 -0.00183 -0.00092 -0.00277 2.97383 D78 -1.24044 0.00106 -0.00203 -0.00462 -0.00668 -1.24712 D79 0.90960 -0.00017 -0.00567 -0.00212 -0.00787 0.90173 D80 -1.17809 -0.00041 -0.01331 -0.00100 -0.01421 -1.19230 D81 0.88806 -0.00006 -0.01351 -0.00470 -0.01812 0.86993 D82 3.03810 -0.00129 -0.01715 -0.00220 -0.01932 3.01878 D83 0.68820 0.00025 0.00245 -0.00629 -0.00385 0.68435 D84 2.78057 -0.00064 0.00270 -0.00490 -0.00220 2.77837 D85 -1.36734 -0.00059 0.00221 -0.00566 -0.00346 -1.37080 D86 2.76708 0.00225 0.00147 -0.00301 -0.00155 2.76553 D87 -1.42373 0.00136 0.00172 -0.00162 0.00010 -1.42363 D88 0.71154 0.00142 0.00123 -0.00239 -0.00116 0.71038 D89 -1.37996 0.00076 -0.00042 -0.00555 -0.00598 -1.38593 D90 0.71241 -0.00012 -0.00017 -0.00415 -0.00433 0.70809 D91 2.84768 -0.00007 -0.00066 -0.00492 -0.00558 2.84210 D92 -1.64076 0.00061 -0.00774 0.00946 0.00173 -1.63903 D93 0.34794 -0.00032 -0.00660 0.00894 0.00233 0.35028 D94 2.45324 0.00079 -0.00857 0.01034 0.00177 2.45502 D95 2.54803 -0.00191 -0.00843 0.01274 0.00432 2.55235 D96 -1.74645 -0.00283 -0.00730 0.01221 0.00492 -1.74153 D97 0.35885 -0.00172 -0.00927 0.01361 0.00436 0.36321 D98 0.41080 0.00017 -0.00852 0.01139 0.00286 0.41366 D99 2.39951 -0.00076 -0.00738 0.01086 0.00346 2.40297 D100 -1.77838 0.00036 -0.00935 0.01227 0.00290 -1.77548 D101 1.43737 -0.00041 0.00504 -0.00310 0.00193 1.43931 D102 -0.67482 0.00014 0.00552 -0.00423 0.00128 -0.67354 D103 -2.80841 -0.00002 0.00565 -0.00506 0.00059 -2.80782 D104 -0.61495 -0.00030 0.00362 -0.00247 0.00113 -0.61381 D105 -2.72714 0.00025 0.00410 -0.00360 0.00049 -2.72666 D106 1.42246 0.00009 0.00423 -0.00443 -0.00021 1.42225 D107 -2.71222 -0.00066 0.00662 -0.00272 0.00389 -2.70832 D108 1.45877 -0.00011 0.00710 -0.00386 0.00325 1.46202 D109 -0.67481 -0.00027 0.00723 -0.00468 0.00255 -0.67226 D110 0.01112 0.00006 -0.00512 0.00216 -0.00295 0.00817 D111 -3.13581 -0.00009 -0.01122 -0.00437 -0.01560 3.13178 D112 3.12779 -0.00004 0.00153 0.00218 0.00373 3.13153 D113 -0.01914 -0.00020 -0.00457 -0.00435 -0.00891 -0.02805 D114 0.00265 -0.00014 0.00482 0.00191 0.00671 0.00936 D115 -3.13232 0.00005 0.01240 0.01001 0.02241 -3.10991 D116 3.13929 0.00010 0.00350 0.00678 0.01025 -3.13365 D117 0.00431 0.00029 0.01108 0.01488 0.02595 0.03026 Item Value Threshold Converged? Maximum Force 0.005266 0.002500 NO RMS Force 0.001251 0.001667 YES Maximum Displacement 0.299788 0.010000 NO RMS Displacement 0.051548 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891892 0.000000 3 P 2.785136 5.360949 0.000000 4 O 1.598881 1.666959 4.089800 0.000000 5 O 1.626983 3.836185 1.658900 2.538531 0.000000 6 O 3.869372 1.594424 6.501909 2.424712 4.941754 7 O 1.584255 3.957561 3.258366 2.477306 2.562083 8 O 3.091421 1.608596 5.612366 2.577634 4.378746 9 O 3.388754 5.596662 1.584915 4.709947 2.560546 10 O 4.070772 6.315967 1.586211 5.067441 2.558460 11 O 8.631075 6.288535 11.254405 7.174062 9.670200 12 O 5.917036 4.256190 8.584835 4.653335 7.124351 13 O 1.495020 3.166137 3.237874 2.600075 2.569926 14 O 3.731502 1.469887 5.674961 2.638594 4.159271 15 O 3.057176 5.925331 1.487449 4.490348 2.551796 16 O 7.997897 8.309403 10.087665 8.028487 9.497821 17 N 4.319753 4.359166 6.712345 4.424273 5.935474 18 N 7.105532 6.008925 9.751261 6.213164 8.509813 19 N 5.251719 4.499339 7.920688 4.693807 6.817257 20 N 6.019962 6.227907 8.276839 6.072232 7.597949 21 N 8.303130 7.802763 10.750814 7.746395 9.752520 22 C 5.216262 2.649369 7.870031 3.833247 6.320005 23 C 7.146288 5.550621 9.839691 5.990119 8.440009 24 C 6.167350 3.913339 8.815293 4.732010 7.251209 25 C 7.567442 5.191713 10.264344 6.186318 8.717310 26 C 7.766480 5.750785 10.530207 6.570118 9.090435 27 C 5.098624 4.975889 7.568253 4.973992 6.712827 28 C 6.355610 5.612013 8.970358 5.717178 7.862445 29 C 7.067894 7.153765 9.335659 6.966994 8.607117 30 C 7.187767 6.825176 9.644916 6.762996 8.700361 31 C 8.219428 7.355166 10.768121 7.427878 9.612946 32 H 2.134595 4.829796 2.778610 3.322494 2.618538 33 H 2.649965 2.167907 4.920434 2.668314 3.882567 34 H 4.468535 6.778594 2.149940 5.392771 3.011675 35 H 3.054799 5.137250 2.146758 4.411538 2.714544 36 H 8.715582 6.253860 11.249731 7.191544 9.626634 37 H 3.616075 3.381000 6.145583 3.582201 5.221143 38 H 4.411333 4.992861 6.495559 4.856560 5.963154 39 H 4.599326 3.569537 7.342004 3.831626 6.107745 40 H 5.675502 2.852926 8.178744 4.254392 6.595605 41 H 5.379383 2.966732 8.098451 4.216220 6.649890 42 H 7.891076 6.333745 10.507913 6.677896 9.087995 43 H 6.381017 4.158702 8.875624 4.844980 7.262826 44 H 7.790724 5.203433 10.471559 6.433615 8.926290 45 H 8.846458 6.831142 11.610239 7.657648 10.176561 46 H 7.437823 5.479193 10.222900 6.378438 8.852099 47 H 9.050621 8.053690 11.587203 8.154776 10.379215 6 7 8 9 10 6 O 0.000000 7 O 4.426926 0.000000 8 O 2.509374 4.090407 0.000000 9 O 6.966137 4.257713 5.569210 0.000000 10 O 7.448539 4.540652 6.831502 2.436371 0.000000 11 O 4.831522 8.824711 6.826206 11.796134 12.091363 12 O 2.696242 5.828583 4.684938 9.260450 9.579455 13 O 4.374294 2.647184 2.658133 3.139353 4.669466 14 O 2.637428 5.034240 2.635003 5.728079 6.354157 15 O 6.836748 2.786768 6.013089 2.659480 2.637554 16 O 7.618421 7.065778 7.552250 10.645207 11.520081 17 N 4.350480 4.222477 3.180998 6.866214 8.216415 18 N 4.643584 6.643529 5.933453 10.433773 10.924604 19 N 3.647898 4.952223 3.938339 8.385860 9.261147 20 N 5.761070 5.369443 5.320806 8.678283 9.761152 21 N 6.611126 7.513087 7.493103 11.480518 12.012511 22 C 1.444086 5.781214 3.153776 8.208783 8.824157 23 C 4.030829 6.929099 5.738132 10.497245 10.899168 24 C 2.391146 6.426209 4.515542 9.350107 9.717357 25 C 3.785826 7.833328 5.534055 10.704705 11.209932 26 C 4.334585 7.804295 5.774293 10.995203 11.618440 27 C 4.522416 4.690473 4.084372 7.932116 9.024661 28 C 4.506508 5.843403 5.247809 9.571326 10.258903 29 C 6.423960 6.257857 6.431638 9.878986 10.760757 30 C 5.811671 6.455376 6.346836 10.279003 10.979101 31 C 6.000037 7.567392 7.248654 11.523243 11.945384 32 H 5.402560 0.994161 4.906127 3.898740 4.061721 33 H 3.341532 3.787971 0.992864 4.720145 6.206484 34 H 7.760713 4.645906 7.383947 3.300509 0.973646 35 H 6.525501 4.023022 4.872870 0.978374 3.313586 36 H 4.886188 9.026046 6.958597 11.776729 11.984875 37 H 3.540426 3.822761 2.175702 6.265595 7.597477 38 H 5.179952 4.208919 3.765752 6.580565 8.053169 39 H 2.639112 4.473884 3.242602 7.832783 8.606696 40 H 2.089669 6.454110 3.520612 8.410410 9.015463 41 H 2.074863 5.931635 2.870666 8.305755 9.191709 42 H 4.760197 7.593939 6.692565 11.266202 11.479386 43 H 2.700816 6.656442 5.087050 9.503250 9.619635 44 H 4.019844 8.244992 5.427404 10.757861 11.423164 45 H 5.414665 8.837190 6.822796 12.078323 12.700392 46 H 4.245597 7.535660 5.213160 10.566618 11.404728 47 H 6.605476 8.406083 8.082739 12.395145 12.694638 11 12 13 14 15 11 O 0.000000 12 O 3.176944 0.000000 13 O 9.109657 6.508431 0.000000 14 O 6.757069 5.287455 3.922103 0.000000 15 O 11.460579 8.564277 3.572807 6.546301 0.000000 16 O 8.872803 6.443537 8.017481 9.763843 9.221222 17 N 7.591253 4.928137 3.860122 5.705930 6.385041 18 N 4.347303 2.331222 7.527079 7.245597 9.415763 19 N 5.639959 2.951559 5.352695 5.890559 7.608842 20 N 7.913768 5.245979 5.872577 7.662277 7.616700 21 N 6.405075 4.520201 8.654670 9.156781 10.128236 22 C 3.727745 2.414227 5.499953 3.324405 8.223196 23 C 2.936902 1.430390 7.631179 6.594384 9.707622 24 C 2.466866 1.433013 6.666166 4.614741 9.029350 25 C 1.419463 2.397531 7.903321 5.784294 10.467291 26 C 2.369427 2.340864 8.028008 6.625045 10.534680 27 C 7.023760 4.309627 4.958352 6.398532 7.107854 28 C 5.382208 2.903315 6.618522 6.972171 8.551117 29 C 7.806082 5.303044 7.109178 8.600096 8.599722 30 C 6.508318 4.184612 7.412409 8.228673 9.037360 31 C 5.192592 3.602817 8.671158 8.614712 10.290816 32 H 9.806103 6.792624 3.012908 5.796328 1.945182 33 H 7.807279 5.547801 1.825966 2.998223 5.347599 34 H 12.275962 9.713746 5.269611 6.899705 2.734585 35 H 11.342826 8.804965 2.418152 5.379266 2.944112 36 H 0.970113 3.672920 9.233492 6.521030 11.567052 37 H 7.210746 4.597582 3.153238 4.702260 6.018701 38 H 8.592818 5.864248 3.799704 6.296297 6.039794 39 H 5.195164 2.357311 4.826804 4.950450 7.176527 40 H 3.902104 3.360916 5.901980 3.009646 8.707816 41 H 4.107651 2.755430 5.399958 3.779755 8.380215 42 H 2.777583 2.084539 8.506993 7.297322 10.358888 43 H 2.532996 2.061835 7.056569 4.641851 9.163307 44 H 2.086010 3.276205 7.960330 5.618661 10.782666 45 H 2.495139 3.301629 9.092323 7.661976 11.583515 46 H 3.312228 2.739336 7.510731 6.419804 10.216679 47 H 5.030660 4.015965 9.582649 9.235140 11.137718 16 17 18 19 20 16 O 0.000000 17 N 4.607587 0.000000 18 N 4.600999 4.803571 0.000000 19 N 4.094274 2.333782 2.481189 0.000000 20 N 2.298559 2.309473 4.086052 2.398333 0.000000 21 N 3.069225 5.459605 2.253602 3.581880 3.767505 22 C 7.825776 4.804952 4.360961 3.754419 6.064536 23 C 6.008512 5.403731 1.444200 3.141185 5.215346 24 C 7.669170 5.540713 3.549510 3.877870 6.272235 25 C 7.991513 6.283570 3.699145 4.479048 6.793840 26 C 6.715809 5.703731 2.532491 3.666066 5.769408 27 C 3.478426 1.372244 3.665274 1.402055 1.295476 28 C 3.594228 3.565956 1.374163 1.379334 2.726262 29 C 1.219163 3.632916 3.608327 2.875974 1.415093 30 C 2.386187 4.096988 2.215106 2.432111 2.420369 31 C 4.275587 5.745426 1.396948 3.548771 4.494524 32 H 7.500151 4.881338 7.505300 5.801155 5.920579 33 H 7.789622 3.272855 6.678035 4.519961 5.520546 34 H 11.584039 8.590640 11.012128 9.490261 9.959788 35 H 10.006347 6.078943 9.888618 7.732573 7.972871 36 H 9.691858 8.096402 5.169408 6.275434 8.614077 37 H 5.496599 1.011462 4.957206 2.525834 3.216506 38 H 4.647112 1.010439 5.635162 3.220705 2.463348 39 H 5.029347 2.572508 2.764663 1.014362 3.259427 40 H 8.891743 5.664313 5.372424 4.811060 7.083147 41 H 7.280104 4.147657 4.179887 3.238800 5.448400 42 H 6.596478 6.421895 2.052149 4.134567 6.075810 43 H 8.493490 6.396401 4.290651 4.786162 7.150808 44 H 8.561081 6.457008 4.542950 4.934985 7.207118 45 H 7.069413 6.581174 3.017540 4.512921 6.407142 46 H 6.245540 4.937266 2.683163 3.116218 5.114910 47 H 5.199379 6.787207 2.159075 4.538634 5.574326 21 22 23 24 25 21 N 0.000000 22 C 6.499531 0.000000 23 C 3.634821 3.472168 0.000000 24 C 5.797579 1.522977 2.344901 0.000000 25 C 5.868091 2.556213 2.372901 1.555972 0.000000 26 C 4.524667 3.308408 1.535281 2.397710 1.528653 27 C 4.093805 4.834583 4.515686 5.193021 5.820552 28 C 2.258266 4.455557 2.541855 4.094481 4.461286 29 C 2.596931 6.608175 4.957667 6.491875 6.862375 30 C 1.385990 5.827232 3.628106 5.432265 5.697680 31 C 1.303126 5.743255 2.536676 4.824858 4.803145 32 H 8.203778 6.765367 7.863862 7.415434 8.825121 33 H 8.067724 4.127884 6.604908 5.467002 6.519976 34 H 12.024903 9.172227 11.017677 9.939260 11.463974 35 H 10.917402 7.697875 9.988565 8.896469 10.184646 36 H 7.283540 3.806800 3.730102 2.694047 1.961564 37 H 5.979148 4.091205 5.298387 5.015230 5.882968 38 H 6.016787 5.748593 6.338130 6.515591 7.292093 39 H 4.297218 2.881152 2.988358 3.141123 4.008693 40 H 7.544099 1.095775 4.357508 2.164622 2.900047 41 H 6.182647 1.096383 3.512351 2.174007 2.739981 42 H 3.897833 4.231340 1.096657 2.866675 2.770731 43 H 6.506690 2.153774 3.030943 1.097365 2.195966 44 H 6.655421 2.606584 3.341739 2.214098 1.100075 45 H 4.667791 4.340414 2.208015 3.356511 2.183306 46 H 4.491413 3.236553 2.165669 2.820803 2.178834 47 H 2.131498 6.251480 2.816316 5.129301 4.940702 26 27 28 29 30 26 C 0.000000 27 C 4.987919 0.000000 28 C 3.345738 2.334482 0.000000 29 C 5.650939 2.379865 2.459989 0.000000 30 C 4.434843 2.725821 1.374969 1.471349 0.000000 31 C 3.523511 4.458625 2.192282 3.584508 2.136593 32 H 8.770255 5.390717 6.658420 6.810760 7.145600 33 H 6.710179 4.385563 5.866752 6.742655 6.848386 34 H 11.845435 9.283371 10.391611 10.867340 11.058849 35 H 10.410639 7.217448 8.968220 9.228386 9.671004 36 H 3.226425 7.646626 6.146348 8.594966 7.330312 37 H 5.545237 2.080890 3.885722 4.448995 4.677792 38 H 6.690112 2.012129 4.333344 3.871164 4.632788 39 H 3.533927 2.104392 2.061191 3.818665 3.285994 40 H 3.979022 5.831960 5.528843 7.673149 6.900238 41 H 3.104070 4.221423 4.069226 6.067700 5.398948 42 H 2.176141 5.477779 3.356175 5.645379 4.227736 43 H 3.266119 6.080173 4.943860 7.336884 6.242567 44 H 2.200274 6.173424 5.121284 7.416607 6.368240 45 H 1.091914 5.774036 3.973360 6.110692 4.837983 46 H 1.094749 4.307635 3.047689 5.157199 4.135438 47 H 3.745430 5.522841 3.221378 4.615371 3.195207 31 32 33 34 35 31 C 0.000000 32 H 8.350757 0.000000 33 H 7.941375 4.463835 0.000000 34 H 11.962658 4.093079 6.822585 0.000000 35 H 10.991987 3.791337 3.961502 4.134382 0.000000 36 H 6.071602 10.003612 7.933461 12.179001 11.370763 37 H 6.066168 4.574822 2.327211 8.021256 5.490460 38 H 6.459913 4.685980 3.598669 8.432354 5.773148 39 H 4.024064 5.400973 3.923636 8.850176 7.226377 40 H 6.736299 7.412488 4.455344 9.417640 7.931509 41 H 5.558326 6.901689 3.855567 9.595404 7.685638 42 H 2.634717 8.506737 7.559233 11.527324 10.817602 43 H 5.463159 7.621705 5.995725 9.786300 9.150663 44 H 5.677218 9.237160 6.416734 11.761163 10.195767 45 H 3.630487 9.792906 7.755173 12.912854 11.483142 46 H 3.749231 8.487044 6.114171 11.696489 9.910474 47 H 1.082873 9.196763 8.823507 12.674333 11.898725 36 37 38 39 40 36 H 0.000000 37 H 7.613298 0.000000 38 H 9.094954 1.725338 0.000000 39 H 5.711572 2.354429 3.511729 0.000000 40 H 3.734651 4.871347 6.575225 3.947183 0.000000 41 H 4.357406 3.510653 5.116070 2.535712 1.786336 42 H 3.564447 6.321219 7.330101 3.978317 5.009053 43 H 2.434737 5.808572 7.336225 3.986398 2.442805 44 H 2.334728 5.993170 7.461258 4.456863 2.631126 45 H 3.433659 6.510135 7.544844 4.524272 4.907659 46 H 4.076696 4.830667 5.916005 3.112112 3.954592 47 H 5.913424 7.052203 7.524993 4.904117 7.171482 41 42 43 44 45 41 H 0.000000 42 H 4.446113 0.000000 43 H 3.071630 3.218928 0.000000 44 H 2.604370 3.839764 2.836267 0.000000 45 H 4.117021 2.453336 4.085341 2.718540 0.000000 46 H 2.678486 3.061909 3.854754 2.442552 1.781912 47 H 6.173932 2.489006 5.631648 5.875295 3.612866 46 47 46 H 0.000000 47 H 4.214056 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.927368 0.115166 -0.111860 2 15 0 -1.120873 -2.001181 0.675979 3 15 0 -5.617978 0.603196 -0.640467 4 8 0 -1.877445 -1.040313 -0.456753 5 8 0 -4.327368 -0.435037 -0.731820 6 8 0 0.304714 -2.010918 -0.038021 7 8 0 -2.461411 1.287824 -1.069785 8 8 0 -0.896950 -1.015062 1.926981 9 8 0 -6.167952 0.412272 0.833654 10 8 0 -6.757986 -0.125778 -1.468141 11 8 0 4.735633 -3.807690 -0.732404 12 8 0 2.730971 -1.359588 -1.017188 13 8 0 -3.071143 0.400578 1.348604 14 8 0 -1.792794 -3.283622 0.929816 15 8 0 -5.169145 1.946295 -1.095593 16 8 0 3.457629 4.919055 0.235720 17 7 0 0.452342 1.865587 1.931140 18 7 0 4.130692 0.496021 -0.838035 19 7 0 2.191100 1.043556 0.609200 20 7 0 1.982035 3.382169 1.098262 21 7 0 4.939004 2.583844 -1.095617 22 6 0 1.449383 -2.636761 0.581203 23 6 0 4.095439 -0.946376 -0.901002 24 6 0 2.566229 -2.666863 -0.453788 25 6 0 3.936954 -3.057801 0.170177 26 6 0 4.611701 -1.696101 0.335312 27 6 0 1.561653 2.159441 1.178722 28 6 0 3.307487 1.347839 -0.141570 29 6 0 3.115674 3.753212 0.336897 30 6 0 3.807569 2.619311 -0.295890 31 6 0 5.098409 1.328254 -1.405813 32 1 0 -3.232850 1.882129 -1.269883 33 1 0 -1.742482 -0.551152 2.162867 34 1 0 -6.764329 0.149943 -2.401910 35 1 0 -5.476656 0.594355 1.501616 36 1 0 4.316476 -4.669869 -0.880979 37 1 0 -0.009903 0.969954 1.846132 38 1 0 -0.126520 2.664268 2.150260 39 1 0 1.647563 0.228055 0.347558 40 1 0 1.193789 -3.654132 0.897987 41 1 0 1.740049 -2.048835 1.459788 42 1 0 4.662478 -1.241266 -1.792159 43 1 0 2.298964 -3.360898 -1.260692 44 1 0 3.814174 -3.588128 1.126129 45 1 0 5.699683 -1.784182 0.363834 46 1 0 4.268261 -1.191045 1.243851 47 1 0 5.881373 0.915800 -2.029884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1884823 0.0692622 0.0556819 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4118.0069693676 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66513424 A.U. after 13 cycles Convg = 0.2543D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006257503 RMS 0.001056113 Step number 41 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.81D-01 DXMaxT set to 8.43D-01 Eigenvalues --- 0.00191 0.00387 0.00550 0.00615 0.00731 Eigenvalues --- 0.01016 0.01271 0.01653 0.01876 0.02190 Eigenvalues --- 0.02320 0.02343 0.02468 0.02646 0.02782 Eigenvalues --- 0.02998 0.03055 0.03163 0.03481 0.03587 Eigenvalues --- 0.03738 0.03968 0.04389 0.04582 0.04876 Eigenvalues --- 0.05011 0.05275 0.05436 0.05508 0.05670 Eigenvalues --- 0.05677 0.05831 0.05913 0.06058 0.06463 Eigenvalues --- 0.06839 0.07082 0.07363 0.07702 0.08404 Eigenvalues --- 0.09217 0.11387 0.11630 0.11912 0.12172 Eigenvalues --- 0.13632 0.14076 0.14434 0.14579 0.14851 Eigenvalues --- 0.15199 0.15550 0.15670 0.15976 0.16000 Eigenvalues --- 0.16027 0.16113 0.16297 0.16593 0.16753 Eigenvalues --- 0.17124 0.17822 0.18103 0.18573 0.20081 Eigenvalues --- 0.20371 0.20667 0.21037 0.21684 0.22408 Eigenvalues --- 0.23621 0.23754 0.23779 0.24230 0.24908 Eigenvalues --- 0.24949 0.25028 0.25065 0.25305 0.25828 Eigenvalues --- 0.27282 0.27581 0.28325 0.29707 0.33911 Eigenvalues --- 0.34064 0.34252 0.34276 0.34303 0.34382 Eigenvalues --- 0.34487 0.35597 0.37069 0.38541 0.39551 Eigenvalues --- 0.40443 0.41299 0.41956 0.44062 0.45280 Eigenvalues --- 0.47870 0.49698 0.51082 0.51709 0.54399 Eigenvalues --- 0.55283 0.56123 0.58219 0.59642 0.60958 Eigenvalues --- 0.61245 0.61808 0.63709 0.66578 0.67969 Eigenvalues --- 0.73465 0.75557 0.76871 0.78637 0.80733 Eigenvalues --- 0.82786 0.83441 0.91656 0.93807 0.95615 Eigenvalues --- 0.97786 0.98172 0.99895 1.00257 1.00394 Eigenvalues --- 1.02222 1.15246 1.31760 3.69676 30.26926 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.05299 0.28548 -0.62331 0.28299 -0.04297 DIIS coeff's: 0.04483 Cosine: 0.809 > 0.620 Length: 0.774 GDIIS step was calculated using 6 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.03835680 RMS(Int)= 0.00060113 Iteration 2 RMS(Cart)= 0.00094176 RMS(Int)= 0.00002995 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002995 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02145 0.00011 0.00059 -0.00040 0.00018 3.02163 R2 3.07455 0.00014 0.00096 0.00151 0.00247 3.07702 R3 2.99381 -0.00216 -0.00032 -0.00206 -0.00238 2.99142 R4 2.82518 0.00003 0.00125 0.00103 0.00228 2.82746 R5 3.15010 0.00019 0.00060 -0.00114 -0.00054 3.14955 R6 3.01302 0.00203 0.00069 0.00140 0.00209 3.01511 R7 3.03981 -0.00009 -0.00192 -0.00058 -0.00250 3.03730 R8 2.77768 -0.00056 0.00017 -0.00051 -0.00034 2.77734 R9 3.13487 -0.00162 -0.00050 0.00024 -0.00026 3.13460 R10 2.99506 0.00161 -0.00172 0.00039 -0.00133 2.99372 R11 2.99750 0.00016 0.00049 0.00075 0.00124 2.99874 R12 2.81087 -0.00141 0.00120 -0.00105 0.00015 2.81102 R13 2.72893 0.00195 -0.00291 0.00091 -0.00200 2.72692 R14 1.87869 -0.00287 0.00320 -0.00224 0.00096 1.87965 R15 1.87624 -0.00117 0.00038 -0.00193 -0.00155 1.87469 R16 1.84886 0.00006 0.00116 0.00170 0.00286 1.85172 R17 1.83992 -0.00097 0.00083 -0.00078 0.00005 1.83997 R18 2.68240 0.00044 -0.00074 0.00072 -0.00002 2.68238 R19 1.83325 0.00006 -0.00004 0.00008 0.00004 1.83329 R20 2.70305 0.00197 -0.00103 0.00099 -0.00003 2.70301 R21 2.70800 0.00110 -0.00051 0.00023 -0.00028 2.70772 R22 2.30388 -0.00019 -0.00007 -0.00021 -0.00028 2.30360 R23 2.59316 -0.00183 -0.00049 -0.00062 -0.00111 2.59206 R24 1.91139 -0.00081 -0.00002 -0.00067 -0.00069 1.91069 R25 1.90945 -0.00061 0.00007 -0.00080 -0.00073 1.90872 R26 2.72914 -0.00061 0.00064 -0.00129 -0.00065 2.72849 R27 2.59679 -0.00041 0.00000 0.00012 0.00013 2.59692 R28 2.63985 -0.00019 0.00020 -0.00059 -0.00037 2.63947 R29 2.64950 -0.00064 0.00039 0.00028 0.00068 2.65018 R30 2.60656 -0.00080 -0.00007 0.00058 0.00052 2.60708 R31 1.91687 -0.00026 0.00022 -0.00009 0.00013 1.91700 R32 2.44810 -0.00028 0.00002 -0.00027 -0.00025 2.44784 R33 2.67414 -0.00027 0.00038 0.00014 0.00051 2.67465 R34 2.61914 -0.00047 0.00046 -0.00018 0.00026 2.61941 R35 2.46255 -0.00024 -0.00008 0.00003 -0.00005 2.46250 R36 2.87801 0.00133 0.00031 0.00151 0.00181 2.87982 R37 2.07071 -0.00003 0.00022 -0.00001 0.00020 2.07092 R38 2.07186 -0.00016 0.00044 -0.00046 -0.00002 2.07184 R39 2.90126 -0.00030 0.00018 -0.00007 0.00011 2.90137 R40 2.07238 -0.00001 0.00012 -0.00008 0.00003 2.07242 R41 2.94036 -0.00044 0.00126 -0.00211 -0.00086 2.93950 R42 2.07372 -0.00004 0.00003 -0.00019 -0.00016 2.07356 R43 2.88874 -0.00091 -0.00009 -0.00038 -0.00047 2.88826 R44 2.07884 -0.00004 0.00011 -0.00006 0.00005 2.07889 R45 2.06342 -0.00005 0.00005 -0.00011 -0.00006 2.06336 R46 2.06878 0.00006 -0.00006 0.00008 0.00002 2.06880 R47 2.59832 0.00033 -0.00029 -0.00001 -0.00030 2.59801 R48 2.78045 -0.00073 0.00052 -0.00094 -0.00043 2.78001 R49 2.04633 -0.00025 0.00020 -0.00041 -0.00021 2.04613 A1 1.81158 -0.00052 0.00507 0.00111 0.00619 1.81777 A2 1.78376 0.00163 -0.00093 -0.00206 -0.00298 1.78078 A3 1.99527 0.00029 -0.00109 0.00401 0.00295 1.99822 A4 1.84730 -0.00017 -0.00106 0.00473 0.00370 1.85100 A5 1.93269 -0.00095 -0.00435 -0.00703 -0.01136 1.92133 A6 2.06878 -0.00021 0.00291 -0.00010 0.00281 2.07159 A7 1.67602 0.00369 0.00009 -0.00131 -0.00122 1.67480 A8 1.81139 0.00159 -0.00190 0.00413 0.00222 1.81361 A9 1.99631 -0.00238 0.00034 -0.00086 -0.00052 1.99579 A10 1.80035 -0.00052 0.00043 -0.00392 -0.00349 1.79686 A11 2.07228 -0.00187 -0.00069 0.00129 0.00062 2.07289 A12 2.05351 0.00045 0.00132 0.00058 0.00190 2.05541 A13 1.81913 0.00016 -0.00155 -0.00224 -0.00382 1.81532 A14 1.81603 -0.00000 0.00251 0.00062 0.00312 1.81915 A15 1.88969 -0.00012 -0.00266 0.00218 -0.00049 1.88920 A16 1.75236 -0.00010 0.00130 0.00207 0.00338 1.75573 A17 2.09217 -0.00025 0.00101 -0.00217 -0.00118 2.09099 A18 2.06256 0.00033 -0.00030 -0.00047 -0.00079 2.06177 A19 2.17490 0.00626 0.00015 0.00309 0.00324 2.17814 A20 2.02286 -0.00242 -0.01005 -0.00519 -0.01524 2.00762 A21 2.11688 -0.00441 -0.00008 -0.00254 -0.00262 2.11426 A22 1.91342 -0.00070 -0.00257 -0.00080 -0.00337 1.91005 A23 1.93120 0.00033 0.00236 0.00688 0.00924 1.94044 A24 1.94700 -0.00063 -0.00149 -0.00751 -0.00900 1.93801 A25 1.95515 -0.00001 -0.00033 0.00069 0.00036 1.95551 A26 1.90053 -0.00000 0.00026 0.00003 0.00028 1.90081 A27 1.91906 -0.00080 0.00046 -0.00105 -0.00062 1.91844 A28 2.10945 -0.00072 0.00183 0.00115 0.00277 2.11222 A29 1.99627 0.00042 0.00179 0.00319 0.00476 2.00104 A30 2.04466 0.00050 0.00221 0.00260 0.00456 2.04922 A31 2.24796 0.00194 -0.00121 0.00040 -0.00087 2.24708 A32 2.20706 -0.00198 0.00102 -0.00194 -0.00100 2.20607 A33 1.82522 0.00002 -0.00007 0.00088 0.00078 1.82600 A34 1.99203 -0.00023 -0.00037 -0.00065 -0.00103 1.99099 A35 2.09910 0.00019 -0.00004 -0.00141 -0.00148 2.09763 A36 2.06082 -0.00001 -0.00012 -0.00302 -0.00315 2.05767 A37 2.14225 -0.00022 -0.00007 0.00024 0.00009 2.14234 A38 1.83575 -0.00004 -0.00006 0.00054 0.00047 1.83622 A39 1.87386 0.00381 0.00379 -0.00173 0.00206 1.87592 A40 1.91925 -0.00193 0.00099 0.00010 0.00109 1.92034 A41 1.89797 -0.00071 0.00012 -0.00152 -0.00138 1.89659 A42 1.92748 -0.00241 -0.00123 0.00040 -0.00087 1.92661 A43 1.93989 0.00086 -0.00237 0.00173 -0.00066 1.93922 A44 1.90503 0.00039 -0.00111 0.00094 -0.00021 1.90482 A45 1.89162 0.00139 -0.00030 -0.00175 -0.00204 1.88958 A46 1.81843 0.00026 0.00052 0.00094 0.00146 1.81988 A47 1.92788 -0.00067 0.00094 -0.00171 -0.00077 1.92711 A48 2.03130 -0.00096 -0.00094 0.00118 0.00025 2.03155 A49 1.86646 -0.00042 -0.00028 0.00082 0.00054 1.86699 A50 1.92750 0.00042 0.00018 0.00026 0.00043 1.92793 A51 1.91077 0.00236 0.00064 0.00134 0.00198 1.91274 A52 1.86042 -0.00049 0.00026 0.00015 0.00040 1.86082 A53 1.89217 -0.00023 -0.00001 -0.00143 -0.00145 1.89072 A54 1.95894 -0.00066 -0.00215 0.00100 -0.00115 1.95779 A55 1.91092 -0.00119 0.00192 -0.00294 -0.00103 1.90989 A56 1.92892 0.00027 -0.00062 0.00190 0.00129 1.93021 A57 1.95349 -0.00012 0.00024 0.00056 0.00081 1.95430 A58 1.86599 -0.00118 0.00039 -0.00049 -0.00009 1.86589 A59 1.93979 0.00026 0.00033 0.00010 0.00043 1.94022 A60 1.78069 0.00127 -0.00025 -0.00079 -0.00106 1.77963 A61 1.95118 -0.00047 -0.00077 0.00080 0.00004 1.95122 A62 1.96581 0.00028 0.00007 -0.00031 -0.00024 1.96558 A63 1.77172 -0.00049 0.00082 -0.00196 -0.00115 1.77058 A64 1.97739 -0.00002 -0.00024 -0.00020 -0.00045 1.97694 A65 1.91507 0.00034 -0.00022 0.00115 0.00094 1.91601 A66 1.95064 -0.00039 0.00019 0.00000 0.00019 1.95084 A67 1.94135 0.00066 -0.00017 0.00037 0.00020 1.94155 A68 1.90511 -0.00008 -0.00032 0.00054 0.00022 1.90533 A69 1.99898 -0.00070 -0.00038 0.00088 0.00051 1.99949 A70 2.09266 0.00021 0.00022 -0.00082 -0.00058 2.09207 A71 2.18988 0.00049 0.00017 -0.00009 0.00006 2.18994 A72 2.24462 0.00017 -0.00070 0.00007 -0.00064 2.24398 A73 1.87387 -0.00012 0.00018 -0.00056 -0.00037 1.87350 A74 2.16453 -0.00005 0.00052 0.00057 0.00107 2.16559 A75 2.11775 -0.00001 0.00011 -0.00038 -0.00023 2.11751 A76 2.17653 0.00015 0.00007 0.00019 0.00029 2.17682 A77 1.98891 -0.00013 -0.00018 0.00018 -0.00007 1.98885 A78 1.91559 0.00003 -0.00007 -0.00003 -0.00010 1.91549 A79 2.28069 -0.00018 0.00016 0.00030 0.00048 2.28118 A80 2.08673 0.00015 -0.00011 -0.00036 -0.00050 2.08622 A81 1.97418 0.00012 0.00002 -0.00076 -0.00072 1.97346 A82 2.10389 0.00001 -0.00008 0.00091 0.00082 2.10471 A83 2.20511 -0.00013 0.00006 -0.00013 -0.00009 2.20502 D1 -1.98147 -0.00019 0.02204 0.01856 0.04058 -1.94089 D2 2.38325 -0.00039 0.02181 0.01381 0.03564 2.41889 D3 0.12572 -0.00155 0.01951 0.01289 0.03240 0.15812 D4 -3.06275 -0.00062 -0.01089 -0.01008 -0.02099 -3.08373 D5 -1.19154 0.00091 -0.01035 -0.01029 -0.02064 -1.21218 D6 1.07158 -0.00013 -0.01039 -0.01177 -0.02213 1.04945 D7 2.68709 -0.00022 0.00435 0.01192 0.01626 2.70335 D8 0.79587 -0.00020 -0.00050 0.00995 0.00944 0.80531 D9 -1.38532 0.00139 0.00411 0.01544 0.01956 -1.36576 D10 -2.44632 -0.00264 -0.00306 -0.00494 -0.00799 -2.45431 D11 -0.61094 -0.00186 -0.00291 -0.00868 -0.01159 -0.62253 D12 1.64908 -0.00167 -0.00246 -0.00526 -0.00772 1.64135 D13 3.05168 0.00224 0.00329 0.01253 0.01583 3.06751 D14 1.20672 -0.00033 0.00519 0.00927 0.01445 1.22117 D15 -1.10062 0.00105 0.00348 0.01114 0.01461 -1.08601 D16 0.88087 -0.00166 -0.00868 0.00384 -0.00484 0.87603 D17 2.62086 0.00257 -0.00901 0.00247 -0.00653 2.61433 D18 -1.34401 -0.00015 -0.00846 0.00107 -0.00740 -1.35142 D19 -1.42990 0.00030 0.01443 0.00416 0.01857 -1.41133 D20 3.02414 0.00036 0.01269 0.00244 0.01515 3.03929 D21 0.81581 0.00003 0.01306 0.00143 0.01449 0.83030 D22 1.00153 -0.00057 -0.04446 -0.04358 -0.08804 0.91349 D23 2.87828 -0.00056 -0.04180 -0.04286 -0.08467 2.79361 D24 -1.11453 -0.00039 -0.04029 -0.04322 -0.08351 -1.19803 D25 -1.61357 -0.00037 0.01782 0.00265 0.02049 -1.59308 D26 2.79040 -0.00051 0.01843 0.00421 0.02262 2.81302 D27 0.48162 -0.00032 0.01613 0.00564 0.02178 0.50339 D28 2.98103 -0.00349 -0.00860 -0.01202 -0.02061 2.96041 D29 0.88337 -0.00177 -0.00990 -0.01152 -0.02144 0.86193 D30 -1.20165 -0.00067 -0.00920 -0.01180 -0.02099 -1.22264 D31 -1.17343 0.00046 0.00246 0.00207 0.00452 -1.16891 D32 -3.10946 -0.00033 0.00242 0.00300 0.00543 -3.10402 D33 1.02197 -0.00006 0.00188 0.00364 0.00552 1.02749 D34 -2.65666 -0.00030 0.00221 0.00487 0.00708 -2.64958 D35 -0.48295 -0.00055 0.00124 0.00588 0.00712 -0.47583 D36 1.58707 -0.00023 0.00220 0.00587 0.00806 1.59514 D37 2.20464 0.00074 -0.00195 -0.00863 -0.01057 2.19406 D38 0.08195 0.00048 0.00012 -0.01068 -0.01055 0.07140 D39 -1.99486 0.00055 0.00072 -0.01225 -0.01153 -2.00639 D40 -0.29702 0.00047 0.00867 0.01550 0.02423 -0.27279 D41 2.90334 0.00054 0.00848 0.01586 0.02440 2.92773 D42 -2.89229 -0.00009 -0.00212 0.00162 -0.00056 -2.89285 D43 0.30807 -0.00002 -0.00231 0.00197 -0.00039 0.30768 D44 0.73470 0.00085 0.00388 0.00049 0.00436 0.73906 D45 -1.30642 0.00011 0.00401 -0.00019 0.00383 -1.30259 D46 2.81330 0.00057 0.00468 -0.00202 0.00265 2.81596 D47 -2.50224 0.00050 -0.00183 -0.01004 -0.01187 -2.51411 D48 1.73983 -0.00023 -0.00170 -0.01071 -0.01240 1.72742 D49 -0.42364 0.00022 -0.00103 -0.01254 -0.01357 -0.43721 D50 -0.07467 -0.00010 -0.00421 -0.00921 -0.01337 -0.08805 D51 3.04757 -0.00021 -0.00428 -0.00518 -0.00942 3.03816 D52 -3.13706 0.00030 0.00052 -0.00034 0.00018 -3.13688 D53 -0.01482 0.00019 0.00044 0.00369 0.00414 -0.01068 D54 -3.04718 -0.00015 0.00435 0.00507 0.00947 -3.03771 D55 0.09075 0.00013 0.00496 0.00882 0.01381 0.10457 D56 0.01767 -0.00030 -0.00027 -0.00338 -0.00365 0.01402 D57 -3.12758 -0.00002 0.00034 0.00036 0.00069 -3.12689 D58 -3.13804 0.00010 -0.00029 -0.00078 -0.00107 -3.13912 D59 -0.05900 0.00001 -0.00009 -0.00119 -0.00128 -0.06028 D60 0.54172 0.00019 0.00073 0.00965 0.01038 0.55210 D61 -2.66242 0.00010 0.00093 0.00924 0.01018 -2.65225 D62 -3.12594 0.00002 -0.00185 0.00772 0.00586 -3.12008 D63 0.03793 0.00015 -0.00176 0.00309 0.00132 0.03924 D64 -0.50994 -0.00000 -0.00283 -0.00196 -0.00478 -0.51472 D65 2.65393 0.00012 -0.00274 -0.00659 -0.00932 2.64460 D66 -3.13791 -0.00027 0.00533 -0.00032 0.00502 -3.13290 D67 0.06933 -0.00014 0.00514 0.00005 0.00519 0.07452 D68 3.08979 0.00015 -0.00692 -0.00364 -0.01057 3.07923 D69 -0.05044 0.00012 -0.00757 -0.00054 -0.00811 -0.05855 D70 0.00260 -0.00015 0.00032 0.00089 0.00120 0.00380 D71 -3.11836 -0.00009 0.00106 0.00613 0.00719 -3.11117 D72 -0.01264 0.00028 -0.00002 0.00158 0.00156 -0.01108 D73 3.13286 -0.00002 -0.00068 -0.00243 -0.00308 3.12978 D74 0.88140 0.00161 -0.00602 -0.00141 -0.00743 0.87397 D75 2.94364 0.00214 -0.00661 0.00026 -0.00635 2.93728 D76 -1.19070 0.00119 -0.00750 0.00128 -0.00623 -1.19693 D77 2.97383 0.00021 -0.00323 -0.00212 -0.00535 2.96848 D78 -1.24712 0.00074 -0.00382 -0.00044 -0.00428 -1.25140 D79 0.90173 -0.00022 -0.00471 0.00057 -0.00416 0.89758 D80 -1.19230 -0.00035 -0.00718 0.00051 -0.00664 -1.19895 D81 0.86993 0.00018 -0.00777 0.00219 -0.00557 0.86436 D82 3.01878 -0.00078 -0.00866 0.00320 -0.00545 3.01334 D83 0.68435 0.00027 -0.00190 0.00120 -0.00070 0.68365 D84 2.77837 -0.00050 -0.00129 -0.00009 -0.00139 2.77698 D85 -1.37080 -0.00037 -0.00204 0.00131 -0.00073 -1.37153 D86 2.76553 0.00165 -0.00243 0.00035 -0.00208 2.76345 D87 -1.42363 0.00088 -0.00182 -0.00095 -0.00277 -1.42640 D88 0.71038 0.00101 -0.00257 0.00045 -0.00211 0.70826 D89 -1.38593 0.00071 -0.00338 0.00256 -0.00082 -1.38676 D90 0.70809 -0.00007 -0.00277 0.00126 -0.00151 0.70658 D91 2.84210 0.00006 -0.00352 0.00266 -0.00085 2.84124 D92 -1.63903 0.00059 -0.00186 0.01169 0.00983 -1.62920 D93 0.35028 -0.00015 -0.00145 0.01093 0.00949 0.35977 D94 2.45502 0.00071 -0.00189 0.01049 0.00860 2.46362 D95 2.55235 -0.00162 -0.00156 0.00937 0.00782 2.56016 D96 -1.74153 -0.00235 -0.00114 0.00862 0.00747 -1.73406 D97 0.36321 -0.00150 -0.00159 0.00817 0.00659 0.36980 D98 0.41366 0.00018 -0.00205 0.01108 0.00902 0.42268 D99 2.40297 -0.00056 -0.00164 0.01032 0.00868 2.41164 D100 -1.77548 0.00030 -0.00208 0.00988 0.00779 -1.76769 D101 1.43931 -0.00033 0.00253 -0.00693 -0.00440 1.43491 D102 -0.67354 0.00017 0.00225 -0.00554 -0.00329 -0.67683 D103 -2.80782 0.00007 0.00265 -0.00650 -0.00385 -2.81167 D104 -0.61381 -0.00030 0.00222 -0.00701 -0.00478 -0.61860 D105 -2.72666 0.00020 0.00193 -0.00561 -0.00368 -2.73033 D106 1.42225 0.00010 0.00234 -0.00657 -0.00424 1.41801 D107 -2.70832 -0.00065 0.00325 -0.00733 -0.00407 -2.71240 D108 1.46202 -0.00015 0.00296 -0.00593 -0.00297 1.45905 D109 -0.67226 -0.00024 0.00337 -0.00689 -0.00353 -0.67579 D110 0.00817 -0.00004 -0.00049 -0.00298 -0.00346 0.00471 D111 3.13178 -0.00009 -0.00113 -0.00755 -0.00867 3.12311 D112 3.13153 -0.00014 -0.00057 0.00081 0.00025 3.13177 D113 -0.02805 -0.00019 -0.00122 -0.00375 -0.00496 -0.03301 D114 0.00936 -0.00004 0.00413 -0.00019 0.00393 0.01329 D115 -3.10991 0.00002 0.00493 0.00548 0.01040 -3.09951 D116 -3.13365 -0.00001 0.00481 -0.00342 0.00138 -3.13227 D117 0.03026 0.00005 0.00561 0.00225 0.00785 0.03812 Item Value Threshold Converged? Maximum Force 0.006258 0.002500 NO RMS Force 0.001056 0.001667 YES Maximum Displacement 0.212114 0.010000 NO RMS Displacement 0.037939 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.894175 0.000000 3 P 2.772751 5.337210 0.000000 4 O 1.598978 1.666672 4.088938 0.000000 5 O 1.628290 3.823745 1.658761 2.545793 0.000000 6 O 3.872676 1.595530 6.495728 2.423974 4.943618 7 O 1.582994 3.967808 3.260235 2.473422 2.565711 8 O 3.102356 1.607272 5.582037 2.578621 4.368419 9 O 3.358334 5.538569 1.584211 4.683078 2.556085 10 O 4.068519 6.301469 1.586865 5.085179 2.561967 11 O 8.642676 6.288318 11.259324 7.175794 9.675598 12 O 5.940737 4.263465 8.612391 4.662284 7.150764 13 O 1.496227 3.177677 3.196466 2.603625 2.561888 14 O 3.729619 1.469707 5.637736 2.637761 4.131182 15 O 3.045465 5.913617 1.487526 4.489151 2.551290 16 O 8.013938 8.295875 10.129063 8.018374 9.533952 17 N 4.304065 4.328510 6.686072 4.384869 5.920135 18 N 7.129717 6.007562 9.788165 6.216263 8.543406 19 N 5.261800 4.483246 7.931210 4.677763 6.830674 20 N 6.029392 6.209514 8.296430 6.054779 7.619168 21 N 8.335251 7.801562 10.809431 7.754165 9.803386 22 C 5.222520 2.647489 7.857266 3.831572 6.315547 23 C 7.170273 5.553314 9.869906 5.996997 8.468319 24 C 6.178844 3.913227 8.819472 4.733488 7.257675 25 C 7.579792 5.189881 10.264226 6.186899 8.720893 26 C 7.783247 5.747410 10.539870 6.570718 9.103182 27 C 5.102076 4.954604 7.572796 4.950590 6.722074 28 C 6.377366 5.605144 9.002870 5.714537 7.893613 29 C 7.086214 7.141325 9.373672 6.958521 8.641946 30 C 7.213907 6.819017 9.690838 6.763430 8.741956 31 C 8.251283 7.357031 10.822605 7.437857 9.660414 32 H 2.131479 4.836444 2.784528 3.321488 2.623810 33 H 2.665720 2.172467 4.888236 2.675198 3.876166 34 H 4.463982 6.765772 2.150790 5.408813 3.005673 35 H 2.979079 5.006980 2.141152 4.316683 2.663134 36 H 8.721863 6.252881 11.246455 7.190601 9.623904 37 H 3.607607 3.350481 6.120809 3.547091 5.207681 38 H 4.391655 4.962271 6.466547 4.816188 5.946557 39 H 4.606825 3.560227 7.345628 3.814309 6.114943 40 H 5.670552 2.842877 8.146877 4.245246 6.573242 41 H 5.396715 2.972391 8.090765 4.221843 6.654016 42 H 7.917902 6.340233 10.547772 6.689308 9.122629 43 H 6.385320 4.154306 8.876946 4.842783 7.263232 44 H 7.800668 5.200250 10.458911 6.432543 8.920979 45 H 8.863711 6.827437 11.621562 7.658603 10.190340 46 H 7.451815 5.471394 10.223741 6.374510 8.859325 47 H 9.084161 8.058721 11.646081 8.168226 10.429392 6 7 8 9 10 6 O 0.000000 7 O 4.440742 0.000000 8 O 2.505726 4.123624 0.000000 9 O 6.919177 4.243816 5.490543 0.000000 10 O 7.461684 4.551764 6.803347 2.439755 0.000000 11 O 4.834984 8.856904 6.832703 11.751917 12.116311 12 O 2.697259 5.874047 4.703335 9.239811 9.630261 13 O 4.378443 2.649324 2.672044 3.068818 4.633643 14 O 2.638720 5.032162 2.635208 5.669373 6.317144 15 O 6.840312 2.789281 6.004420 2.658025 2.637567 16 O 7.589022 7.123842 7.548201 10.628317 11.583038 17 N 4.305751 4.244338 3.167271 6.790428 8.196546 18 N 4.630283 6.701416 5.943134 10.413756 10.986650 19 N 3.612881 5.000460 3.939223 8.341986 9.287134 20 N 5.725958 5.422626 5.313900 8.641504 9.795142 21 N 6.596450 7.585669 7.499210 11.477039 12.100204 22 C 1.443026 5.805378 3.155058 8.150430 8.824989 23 C 4.026354 6.981499 5.750675 10.473156 10.953648 24 C 2.392898 6.456687 4.522678 9.307819 9.740749 25 C 3.785060 7.869852 5.539875 10.653232 11.226089 26 C 4.326372 7.852003 5.779450 10.947802 11.646203 27 C 4.483708 4.735234 4.078298 7.882589 9.041544 28 C 4.483811 5.903934 5.253076 9.546049 10.312943 29 C 6.395069 6.319706 6.429271 9.858076 10.819016 30 C 5.789982 6.523787 6.350043 10.264379 11.048956 31 C 5.990611 7.635551 7.258313 11.517408 12.029582 32 H 5.416187 0.994668 4.931488 3.893991 4.073347 33 H 3.340262 3.821425 0.992046 4.639905 6.173981 34 H 7.779435 4.656897 7.364255 3.306576 0.973672 35 H 6.404567 3.988506 4.734223 0.979887 3.303724 36 H 4.891690 9.048345 6.964198 11.729043 12.000183 37 H 3.496649 3.851407 2.162669 6.192217 7.577543 38 H 5.137075 4.225761 3.750220 6.504293 8.028724 39 H 2.607266 4.509527 3.258485 7.789135 8.625062 40 H 2.089602 6.464684 3.512457 8.336386 8.992860 41 H 2.072942 5.972453 2.880944 8.247053 9.193803 42 H 4.762334 7.646032 6.707400 11.252958 11.547839 43 H 2.705280 6.674414 5.089088 9.463163 9.642872 44 H 4.019092 8.279985 5.431343 10.693420 11.421066 45 H 5.407260 8.886891 6.826627 12.030299 12.730591 46 H 4.230199 7.584212 5.214287 10.508186 11.419663 47 H 6.601535 8.473100 8.094428 12.394024 12.786200 11 12 13 14 15 11 O 0.000000 12 O 3.171896 0.000000 13 O 9.123453 6.529375 0.000000 14 O 6.744022 5.283709 3.941570 0.000000 15 O 11.485174 8.608392 3.536308 6.520582 0.000000 16 O 8.867786 6.440198 8.011790 9.750041 9.290546 17 N 7.587137 4.922976 3.837983 5.682130 6.382822 18 N 4.343359 2.329210 7.540295 7.236712 9.475565 19 N 5.634125 2.946125 5.354707 5.873020 7.643969 20 N 7.907542 5.242259 5.864390 7.645568 7.663846 21 N 6.398678 4.520458 8.666933 9.149850 10.213372 22 C 3.730180 2.416589 5.510022 3.316449 8.227706 23 C 2.932461 1.430374 7.648694 6.586958 9.758775 24 C 2.467145 1.432865 6.679363 4.603174 9.050556 25 C 1.419453 2.397398 7.917262 5.770720 10.489118 26 C 2.369131 2.342222 8.040932 6.611995 10.569165 27 C 7.018313 4.304981 4.950329 6.379547 7.138115 28 C 5.376860 2.901167 6.627114 6.960749 8.608548 29 C 7.800238 5.300262 7.107542 8.586884 8.665702 30 C 6.502222 4.183654 7.419904 8.218758 9.110289 31 C 5.187099 3.603475 8.686901 8.608929 10.369588 32 H 9.841391 6.842490 3.005084 5.790088 1.950516 33 H 7.813401 5.566047 1.845109 3.007958 5.335503 34 H 12.312389 9.776991 5.236131 6.858000 2.739157 35 H 11.223458 8.716593 2.307444 5.247511 2.966527 36 H 0.970135 3.664991 9.245680 6.506787 11.581313 37 H 7.202817 4.593675 3.143027 4.678892 6.018331 38 H 8.588689 5.860216 3.769324 6.272956 6.033777 39 H 5.193560 2.351220 4.835037 4.939454 7.199677 40 H 3.907543 3.362017 5.905414 2.991804 8.693943 41 H 4.105671 2.760711 5.419288 3.781212 8.393847 42 H 2.772868 2.083993 8.526975 7.292426 10.417688 43 H 2.536779 2.060596 7.064489 4.623039 9.178311 44 H 2.086323 3.278405 7.974465 5.603995 10.794400 45 H 2.496099 3.302297 9.104676 7.648210 11.621176 46 H 3.312602 2.741894 7.520405 6.404680 10.244857 47 H 5.026797 4.017500 9.600730 9.231384 11.219613 16 17 18 19 20 16 O 0.000000 17 N 4.606288 0.000000 18 N 4.600216 4.803464 0.000000 19 N 4.094567 2.333980 2.481119 0.000000 20 N 2.298523 2.308457 4.085417 2.398575 0.000000 21 N 3.069822 5.459499 2.252880 3.582424 3.767781 22 C 7.807164 4.783108 4.352352 3.734360 6.043270 23 C 6.007111 5.403252 1.443856 3.139960 5.213806 24 C 7.660320 5.527666 3.545785 3.865638 6.260825 25 C 7.987031 6.281933 3.697446 4.475354 6.788563 26 C 6.712977 5.706919 2.532448 3.666671 5.766779 27 C 3.478114 1.371657 3.665026 1.402414 1.295343 28 C 3.593469 3.565654 1.374231 1.379609 2.725531 29 C 1.219015 3.632279 3.607581 2.876542 1.415361 30 C 2.386033 4.096792 2.214729 2.432903 2.420347 31 C 4.275956 5.745704 1.396750 3.549378 4.494836 32 H 7.572876 4.904466 7.571331 5.853412 5.982963 33 H 7.783631 3.255377 6.686989 4.519848 5.511719 34 H 11.673826 8.585682 11.094188 9.533434 10.015759 35 H 9.969136 5.977522 9.812042 7.643100 7.913647 36 H 9.684670 8.088985 5.163446 6.266715 8.605423 37 H 5.497921 1.011096 4.957241 2.525487 3.217966 38 H 4.648980 1.010050 5.636577 3.222469 2.466345 39 H 5.025050 2.574097 2.762421 1.014432 3.257700 40 H 8.873218 5.640933 5.365226 4.791894 7.061281 41 H 7.262500 4.139216 4.170493 3.226056 5.431517 42 H 6.596367 6.420414 2.052262 4.133021 6.075041 43 H 8.486848 6.376912 4.290678 4.771989 7.138750 44 H 8.557602 6.460082 4.542481 4.934563 7.203677 45 H 7.068330 6.587026 3.018384 4.515602 6.406406 46 H 6.241735 4.944030 2.683518 3.119428 5.112228 47 H 5.199523 6.787452 2.159297 4.539165 5.574492 21 22 23 24 25 21 N 0.000000 22 C 6.487543 0.000000 23 C 3.633208 3.469049 0.000000 24 C 5.793529 1.523937 2.344259 0.000000 25 C 5.861888 2.555641 2.371644 1.555518 0.000000 26 C 4.516841 3.302052 1.535341 2.396134 1.528403 27 C 4.094193 4.813162 4.514643 5.180767 5.816883 28 C 2.258173 4.440883 2.541072 4.086962 4.457345 29 C 2.597137 6.589613 4.956170 6.482786 6.857177 30 C 1.386130 5.811984 3.626842 5.425531 5.692088 31 C 1.303100 5.735172 2.535553 4.823028 4.798596 32 H 8.290004 6.788020 7.922264 7.447754 8.863160 33 H 8.073551 4.129397 6.616897 5.474146 6.524972 34 H 12.139160 9.180826 11.088934 9.972331 11.492209 35 H 10.867868 7.567121 9.899425 8.780870 10.061560 36 H 7.276232 3.811250 3.724053 2.692710 1.961759 37 H 5.980773 4.067992 5.297071 5.000737 5.877125 38 H 6.019744 5.727273 6.338657 6.503082 7.290283 39 H 4.294590 2.871816 2.988282 3.133199 4.012931 40 H 7.532984 1.095883 4.355431 2.164922 2.900823 41 H 6.166248 1.096372 3.507470 2.174371 2.736362 42 H 3.899191 4.232444 1.096675 2.869404 2.770180 43 H 6.509515 2.153800 3.034289 1.097280 2.196439 44 H 6.648073 2.606539 3.341425 2.213744 1.100104 45 H 4.658846 4.334574 2.207734 3.355848 2.183199 46 H 4.480800 3.225180 2.166414 2.817031 2.178763 47 H 2.131330 6.247186 2.816073 5.130568 4.937815 26 27 28 29 30 26 C 0.000000 27 C 4.988155 0.000000 28 C 3.343468 2.334232 0.000000 29 C 5.647209 2.380046 2.459291 0.000000 30 C 4.429329 2.726170 1.374808 1.471120 0.000000 31 C 3.517322 4.459139 2.192835 3.584726 2.137072 32 H 8.821107 5.440436 6.726567 6.884989 7.225499 33 H 6.713834 4.377708 5.871239 6.738867 6.850923 34 H 11.889645 9.318551 10.466273 10.950512 11.153265 35 H 10.297823 7.136622 8.894751 9.179969 9.615558 36 H 3.226182 7.638299 6.138952 8.587085 7.322684 37 H 5.543974 2.081640 3.886288 4.450792 4.679483 38 H 6.693267 2.014287 4.335163 3.874028 4.635680 39 H 3.542699 2.103913 2.059603 3.815689 3.283857 40 H 3.974636 5.810174 5.515157 7.654664 6.885582 41 H 3.093310 4.207894 4.055635 6.050281 5.382274 42 H 2.176519 5.476592 3.356337 5.645222 4.228509 43 H 3.267990 6.065053 4.938532 7.329772 6.239921 44 H 2.199907 6.172908 5.118769 7.412360 6.362737 45 H 1.091883 5.776551 3.972328 6.108333 4.832869 46 H 1.094761 4.309730 3.045210 5.152380 4.127881 47 H 3.740468 5.523240 3.221958 4.615382 3.195510 31 32 33 34 35 31 C 0.000000 32 H 8.430664 0.000000 33 H 7.950828 4.488344 0.000000 34 H 12.070953 4.105101 6.798151 0.000000 35 H 10.931710 3.784507 3.826099 4.130719 0.000000 36 H 6.065157 10.028110 7.939056 12.202611 11.245573 37 H 6.067398 4.602462 2.314239 8.014014 5.381240 38 H 6.462548 4.705041 3.578149 8.423272 5.685875 39 H 4.021853 5.438539 3.937054 8.880735 7.131518 40 H 6.729439 7.420165 4.448337 9.400367 7.782828 41 H 5.545648 6.939670 3.864076 9.607864 7.560690 42 H 2.636294 8.566777 7.574104 11.612907 10.736202 43 H 5.468509 7.642630 5.998806 9.816842 9.033184 44 H 5.671832 9.271545 6.419573 11.770280 10.060833 45 H 3.622977 9.846662 7.757288 12.961129 11.369932 46 H 3.741345 8.537288 6.113149 11.728606 9.791695 47 H 1.082763 9.276233 8.835098 12.790194 11.838958 36 37 38 39 40 36 H 0.000000 37 H 7.602165 0.000000 38 H 9.087271 1.727094 0.000000 39 H 5.706513 2.358610 3.512723 0.000000 40 H 3.743142 4.844829 6.551245 3.938627 0.000000 41 H 4.358632 3.501748 5.107740 2.543855 1.786285 42 H 3.557752 6.319495 7.329839 3.975047 5.011259 43 H 2.433780 5.787343 7.317116 3.971597 2.440589 44 H 2.337232 5.990495 7.463584 4.467887 2.631694 45 H 3.435234 6.510473 7.550710 4.533863 4.904124 46 H 4.077499 4.831641 5.922084 3.127868 3.945266 47 H 5.908838 7.053237 7.527342 4.901768 7.168778 41 42 43 44 45 41 H 0.000000 42 H 4.443698 0.000000 43 H 3.071155 3.227860 0.000000 44 H 2.602027 3.839186 2.833932 0.000000 45 H 4.105116 2.452969 4.089375 2.717175 0.000000 46 H 2.662565 3.062608 3.852926 2.443228 1.782033 47 H 6.163593 2.491626 5.641617 5.870938 3.605707 46 47 46 H 0.000000 47 H 4.207496 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.937170 0.133917 -0.147336 2 15 0 -1.126338 -1.972723 0.664575 3 15 0 -5.633454 0.586285 -0.609473 4 8 0 -1.872721 -1.013212 -0.475621 5 8 0 -4.341046 -0.446031 -0.733954 6 8 0 0.307148 -1.977866 -0.036003 7 8 0 -2.493447 1.288357 -1.135387 8 8 0 -0.911664 -0.988623 1.917087 9 8 0 -6.119569 0.413341 0.888361 10 8 0 -6.802455 -0.157161 -1.383335 11 8 0 4.725238 -3.825192 -0.703035 12 8 0 2.744382 -1.367888 -1.017337 13 8 0 -3.079829 0.449503 1.308257 14 8 0 -1.798340 -3.256579 0.909861 15 8 0 -5.208810 1.925205 -1.099070 16 8 0 3.489650 4.906531 0.228614 17 7 0 0.436993 1.876897 1.878007 18 7 0 4.151693 0.478340 -0.827231 19 7 0 2.193524 1.039313 0.589397 20 7 0 1.994698 3.379697 1.075433 21 7 0 4.984883 2.557983 -1.064602 22 6 0 1.440088 -2.618251 0.587439 23 6 0 4.110082 -0.963759 -0.885003 24 6 0 2.562070 -2.667735 -0.442653 25 6 0 3.924472 -3.068572 0.192033 26 6 0 4.607072 -1.711478 0.360465 27 6 0 1.562553 2.160678 1.147234 28 6 0 3.325905 1.335846 -0.140741 29 6 0 3.142619 3.742465 0.331172 30 6 0 3.839689 2.602863 -0.284940 31 6 0 5.138344 1.301632 -1.374606 32 1 0 -3.272677 1.875078 -1.330128 33 1 0 -1.752520 -0.516706 2.150349 34 1 0 -6.834271 0.092083 -2.324028 35 1 0 -5.376396 0.533808 1.515545 36 1 0 4.299154 -4.682910 -0.857741 37 1 0 -0.021222 0.978838 1.801556 38 1 0 -0.141455 2.677637 2.088754 39 1 0 1.645907 0.232642 0.309272 40 1 0 1.169913 -3.631218 0.906601 41 1 0 1.735574 -2.031612 1.465263 42 1 0 4.685623 -1.265468 -1.768417 43 1 0 2.290215 -3.364847 -1.245245 44 1 0 3.790283 -3.596232 1.147960 45 1 0 5.694003 -1.807064 0.401123 46 1 0 4.257130 -1.200800 1.263377 47 1 0 5.926966 0.883765 -1.987662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1904246 0.0689702 0.0555058 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4119.6877962146 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66533497 A.U. after 11 cycles Convg = 0.9122D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004541964 RMS 0.001079514 Step number 42 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.96D-01 DXMaxT set to 8.43D-01 Eigenvalues --- 0.00282 0.00378 0.00565 0.00608 0.00712 Eigenvalues --- 0.00866 0.01224 0.01588 0.01825 0.02177 Eigenvalues --- 0.02328 0.02361 0.02431 0.02636 0.02783 Eigenvalues --- 0.03015 0.03052 0.03141 0.03468 0.03597 Eigenvalues --- 0.03727 0.03822 0.04286 0.04518 0.04870 Eigenvalues --- 0.04992 0.05276 0.05475 0.05521 0.05587 Eigenvalues --- 0.05685 0.05828 0.05909 0.06048 0.06453 Eigenvalues --- 0.06835 0.07297 0.07421 0.07666 0.08410 Eigenvalues --- 0.09219 0.11410 0.11643 0.11919 0.12155 Eigenvalues --- 0.13581 0.14030 0.14476 0.14616 0.14774 Eigenvalues --- 0.15155 0.15323 0.15661 0.15938 0.15978 Eigenvalues --- 0.16029 0.16052 0.16283 0.16716 0.17035 Eigenvalues --- 0.17097 0.17867 0.18041 0.18561 0.20056 Eigenvalues --- 0.20442 0.20812 0.21234 0.21540 0.22262 Eigenvalues --- 0.23608 0.23700 0.23771 0.24229 0.24947 Eigenvalues --- 0.24980 0.25026 0.25060 0.25467 0.25883 Eigenvalues --- 0.27473 0.27579 0.28346 0.30096 0.33910 Eigenvalues --- 0.34066 0.34265 0.34275 0.34303 0.34382 Eigenvalues --- 0.34487 0.36775 0.37499 0.38621 0.39494 Eigenvalues --- 0.40282 0.41180 0.41795 0.44058 0.45178 Eigenvalues --- 0.48113 0.49973 0.51083 0.51702 0.54399 Eigenvalues --- 0.55629 0.56349 0.58408 0.59640 0.60930 Eigenvalues --- 0.61346 0.61802 0.63879 0.66576 0.67238 Eigenvalues --- 0.73520 0.75003 0.76833 0.78321 0.80409 Eigenvalues --- 0.81243 0.83494 0.91526 0.93805 0.95601 Eigenvalues --- 0.97564 0.97992 0.99534 0.99954 1.00407 Eigenvalues --- 1.02060 1.15678 1.26399 3.68579 29.77270 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.383 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.29627 -0.10839 -0.10414 -0.76858 0.17726 DIIS coeff's: 0.50758 Cosine: 0.679 > 0.620 Length: 1.342 GDIIS step was calculated using 6 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.02372565 RMS(Int)= 0.00016408 Iteration 2 RMS(Cart)= 0.00026145 RMS(Int)= 0.00003124 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02163 -0.00081 0.00025 0.00248 0.00273 3.02436 R2 3.07702 -0.00023 0.00230 0.00287 0.00516 3.08218 R3 2.99142 -0.00183 -0.00032 -0.00285 -0.00317 2.98826 R4 2.82746 -0.00008 -0.00042 -0.00025 -0.00067 2.82679 R5 3.14955 -0.00024 -0.00149 -0.00214 -0.00363 3.14593 R6 3.01511 0.00158 0.00155 0.00149 0.00304 3.01815 R7 3.03730 0.00051 0.00128 -0.00076 0.00051 3.03782 R8 2.77734 -0.00049 -0.00041 -0.00030 -0.00071 2.77663 R9 3.13460 -0.00018 -0.00088 -0.00505 -0.00594 3.12867 R10 2.99372 0.00184 0.00176 0.00171 0.00347 2.99719 R11 2.99874 -0.00008 0.00146 0.00078 0.00225 3.00099 R12 2.81102 -0.00144 -0.00098 -0.00029 -0.00127 2.80974 R13 2.72692 0.00271 0.00215 -0.00019 0.00196 2.72889 R14 1.87965 -0.00309 -0.00282 -0.00066 -0.00349 1.87616 R15 1.87469 -0.00119 -0.00161 -0.00318 -0.00479 1.86990 R16 1.85172 0.00003 0.00058 0.00102 0.00160 1.85332 R17 1.83997 -0.00093 -0.00043 -0.00077 -0.00120 1.83878 R18 2.68238 0.00033 0.00027 0.00063 0.00089 2.68327 R19 1.83329 0.00004 0.00003 0.00006 0.00009 1.83338 R20 2.70301 0.00245 0.00193 0.00084 0.00277 2.70579 R21 2.70772 0.00134 0.00023 0.00028 0.00051 2.70824 R22 2.30360 -0.00000 -0.00007 -0.00015 -0.00022 2.30338 R23 2.59206 -0.00193 -0.00011 -0.00096 -0.00107 2.59098 R24 1.91069 -0.00078 -0.00061 -0.00050 -0.00111 1.90958 R25 1.90872 -0.00045 -0.00060 -0.00054 -0.00114 1.90758 R26 2.72849 -0.00001 -0.00066 -0.00076 -0.00142 2.72707 R27 2.59692 -0.00024 -0.00047 0.00055 0.00009 2.59701 R28 2.63947 -0.00006 -0.00024 -0.00014 -0.00039 2.63908 R29 2.65018 -0.00046 -0.00077 0.00092 0.00012 2.65030 R30 2.60708 -0.00073 -0.00031 0.00068 0.00035 2.60744 R31 1.91700 -0.00011 -0.00021 0.00016 -0.00005 1.91695 R32 2.44784 -0.00017 -0.00006 -0.00012 -0.00019 2.44765 R33 2.67465 -0.00059 0.00041 0.00044 0.00087 2.67552 R34 2.61941 -0.00078 -0.00022 0.00007 -0.00015 2.61925 R35 2.46250 -0.00030 0.00018 -0.00011 0.00006 2.46256 R36 2.87982 0.00111 0.00047 0.00095 0.00142 2.88124 R37 2.07092 -0.00011 -0.00020 0.00004 -0.00016 2.07076 R38 2.07184 -0.00014 -0.00044 -0.00006 -0.00051 2.07134 R39 2.90137 -0.00029 -0.00033 -0.00027 -0.00060 2.90077 R40 2.07242 -0.00006 -0.00024 0.00007 -0.00017 2.07224 R41 2.93950 -0.00060 -0.00217 -0.00083 -0.00300 2.93650 R42 2.07356 0.00003 0.00013 0.00000 0.00013 2.07369 R43 2.88826 -0.00075 0.00058 -0.00032 0.00026 2.88853 R44 2.07889 -0.00004 -0.00009 0.00006 -0.00004 2.07886 R45 2.06336 -0.00003 0.00003 -0.00016 -0.00013 2.06323 R46 2.06880 0.00001 -0.00009 0.00012 0.00004 2.06883 R47 2.59801 0.00068 0.00020 0.00015 0.00037 2.59838 R48 2.78001 -0.00064 -0.00047 -0.00081 -0.00126 2.77876 R49 2.04613 -0.00019 -0.00024 -0.00025 -0.00050 2.04563 A1 1.81777 -0.00078 -0.00110 -0.00157 -0.00268 1.81509 A2 1.78078 0.00229 -0.00127 0.00164 0.00036 1.78114 A3 1.99822 -0.00094 -0.00028 0.00318 0.00287 2.00108 A4 1.85100 -0.00039 0.00457 -0.00390 0.00065 1.85166 A5 1.92133 -0.00012 -0.00168 -0.00164 -0.00335 1.91799 A6 2.07159 -0.00004 0.00005 0.00165 0.00173 2.07332 A7 1.67480 0.00416 0.00162 -0.00003 0.00160 1.67640 A8 1.81361 0.00016 0.00045 0.00148 0.00195 1.81556 A9 1.99579 -0.00189 -0.00038 -0.00006 -0.00044 1.99535 A10 1.79686 0.00050 -0.00073 -0.00495 -0.00567 1.79119 A11 2.07289 -0.00219 0.00119 0.00108 0.00226 2.07515 A12 2.05541 0.00022 -0.00165 0.00195 0.00031 2.05572 A13 1.81532 0.00056 -0.00183 0.00446 0.00265 1.81797 A14 1.81915 -0.00033 -0.00133 -0.00362 -0.00495 1.81420 A15 1.88920 -0.00016 0.00505 -0.00105 0.00400 1.89320 A16 1.75573 0.00010 0.00213 0.00353 0.00568 1.76141 A17 2.09099 -0.00004 -0.00352 -0.00461 -0.00811 2.08288 A18 2.06177 -0.00008 -0.00077 0.00171 0.00095 2.06272 A19 2.17814 0.00361 0.00089 -0.00347 -0.00257 2.17556 A20 2.00762 -0.00066 -0.00212 -0.00025 -0.00237 2.00525 A21 2.11426 -0.00454 -0.00105 -0.00416 -0.00521 2.10905 A22 1.91005 -0.00066 0.00077 0.00132 0.00210 1.91215 A23 1.94044 -0.00058 -0.00105 0.00502 0.00396 1.94441 A24 1.93801 -0.00051 -0.00685 -0.00234 -0.00919 1.92882 A25 1.95551 0.00002 0.00135 -0.00057 0.00078 1.95629 A26 1.90081 -0.00006 -0.00019 -0.00002 -0.00022 1.90059 A27 1.91844 -0.00049 0.00029 -0.00125 -0.00097 1.91747 A28 2.11222 -0.00059 -0.00078 0.00216 0.00152 2.11374 A29 2.00104 0.00030 0.00088 0.00273 0.00376 2.00479 A30 2.04922 0.00051 0.00073 0.00311 0.00400 2.05323 A31 2.24708 0.00292 -0.00067 0.00051 -0.00028 2.24681 A32 2.20607 -0.00260 0.00016 -0.00205 -0.00201 2.20406 A33 1.82600 -0.00034 -0.00016 0.00043 0.00023 1.82623 A34 1.99099 -0.00032 -0.00001 -0.00083 -0.00082 1.99018 A35 2.09763 0.00019 0.00090 -0.00124 -0.00037 2.09725 A36 2.05767 0.00012 -0.00182 -0.00198 -0.00382 2.05385 A37 2.14234 -0.00028 0.00005 0.00022 0.00039 2.14273 A38 1.83622 -0.00024 -0.00002 0.00022 0.00022 1.83645 A39 1.87592 0.00389 -0.00423 0.00168 -0.00254 1.87337 A40 1.92034 -0.00202 0.00014 -0.00054 -0.00038 1.91996 A41 1.89659 -0.00066 0.00010 -0.00082 -0.00079 1.89580 A42 1.92661 -0.00271 -0.00053 0.00055 0.00012 1.92674 A43 1.93922 0.00112 0.00319 -0.00080 0.00242 1.94165 A44 1.90482 0.00040 0.00108 -0.00007 0.00109 1.90591 A45 1.88958 0.00209 -0.00027 -0.00136 -0.00163 1.88795 A46 1.81988 -0.00010 -0.00027 -0.00007 -0.00034 1.81955 A47 1.92711 -0.00076 -0.00116 -0.00119 -0.00234 1.92477 A48 2.03155 -0.00091 0.00210 0.00175 0.00385 2.03540 A49 1.86699 -0.00075 0.00030 0.00102 0.00131 1.86831 A50 1.92793 0.00046 -0.00089 -0.00038 -0.00126 1.92667 A51 1.91274 0.00272 -0.00079 0.00110 0.00034 1.91308 A52 1.86082 -0.00074 -0.00075 0.00015 -0.00063 1.86019 A53 1.89072 -0.00016 0.00046 -0.00064 -0.00014 1.89058 A54 1.95779 -0.00071 0.00217 -0.00017 0.00200 1.95979 A55 1.90989 -0.00135 -0.00302 -0.00088 -0.00387 1.90602 A56 1.93021 0.00033 0.00191 0.00046 0.00235 1.93256 A57 1.95430 -0.00017 -0.00037 0.00054 0.00016 1.95446 A58 1.86589 -0.00138 -0.00084 -0.00027 -0.00110 1.86479 A59 1.94022 0.00029 -0.00044 0.00003 -0.00042 1.93980 A60 1.77963 0.00146 0.00062 -0.00047 0.00015 1.77978 A61 1.95122 -0.00057 0.00051 0.00045 0.00097 1.95219 A62 1.96558 0.00040 0.00054 -0.00034 0.00021 1.96578 A63 1.77058 -0.00033 -0.00113 -0.00127 -0.00241 1.76817 A64 1.97694 -0.00011 0.00033 -0.00047 -0.00014 1.97681 A65 1.91601 0.00030 -0.00039 0.00129 0.00090 1.91691 A66 1.95084 -0.00053 0.00038 0.00001 0.00040 1.95123 A67 1.94155 0.00074 0.00005 0.00012 0.00017 1.94172 A68 1.90533 -0.00005 0.00063 0.00027 0.00090 1.90623 A69 1.99949 -0.00092 -0.00033 0.00045 0.00010 1.99959 A70 2.09207 0.00020 0.00054 -0.00045 0.00006 2.09214 A71 2.18994 0.00071 -0.00016 -0.00004 -0.00015 2.18979 A72 2.24398 0.00043 -0.00064 0.00008 -0.00063 2.24336 A73 1.87350 -0.00012 0.00034 -0.00051 -0.00014 1.87336 A74 2.16559 -0.00030 0.00033 0.00051 0.00085 2.16644 A75 2.11751 0.00005 -0.00027 -0.00030 -0.00063 2.11689 A76 2.17682 0.00013 0.00044 0.00024 0.00062 2.17744 A77 1.98885 -0.00018 -0.00017 0.00006 0.00000 1.98885 A78 1.91549 0.00017 -0.00027 0.00015 -0.00016 1.91534 A79 2.28118 -0.00055 0.00061 -0.00023 0.00028 2.28145 A80 2.08622 0.00038 -0.00042 -0.00008 -0.00046 2.08576 A81 1.97346 0.00053 0.00017 -0.00026 -0.00009 1.97337 A82 2.10471 -0.00024 0.00012 0.00048 0.00058 2.10529 A83 2.20502 -0.00030 -0.00027 -0.00022 -0.00051 2.20451 D1 -1.94089 -0.00032 -0.00468 -0.00289 -0.00755 -1.94844 D2 2.41889 -0.00044 -0.00877 0.00125 -0.00752 2.41137 D3 0.15812 -0.00152 -0.00767 -0.00419 -0.01189 0.14624 D4 -3.08373 -0.00072 0.00367 -0.00459 -0.00090 -3.08464 D5 -1.21218 0.00136 0.00339 -0.00476 -0.00130 -1.21348 D6 1.04945 0.00095 0.00572 -0.00656 -0.00092 1.04853 D7 2.70335 0.00014 0.00364 -0.00013 0.00351 2.70687 D8 0.80531 0.00025 0.00383 0.00222 0.00609 0.81140 D9 -1.36576 0.00079 0.00224 0.00660 0.00880 -1.35697 D10 -2.45431 -0.00275 0.00954 -0.00436 0.00519 -2.44912 D11 -0.62253 -0.00102 0.00934 -0.00928 0.00005 -0.62248 D12 1.64135 -0.00193 0.00730 -0.00560 0.00170 1.64305 D13 3.06751 0.00143 0.00056 0.00740 0.00796 3.07546 D14 1.22117 0.00006 -0.00023 0.00672 0.00649 1.22767 D15 -1.08601 0.00104 0.00180 0.00781 0.00962 -1.07639 D16 0.87603 -0.00203 0.01396 0.01452 0.02849 0.90452 D17 2.61433 0.00260 0.01563 0.01346 0.02907 2.64340 D18 -1.35142 0.00021 0.01526 0.01192 0.02719 -1.32423 D19 -1.41133 0.00078 -0.00744 0.02649 0.01906 -1.39227 D20 3.03929 0.00060 -0.00872 0.02238 0.01367 3.05296 D21 0.83030 0.00099 -0.00980 0.02310 0.01328 0.84358 D22 0.91349 0.00010 0.00875 0.00418 0.01293 0.92642 D23 2.79361 -0.00007 0.00751 0.00269 0.01022 2.80383 D24 -1.19803 -0.00012 0.00583 0.00484 0.01066 -1.18737 D25 -1.59308 -0.00018 -0.01533 -0.01049 -0.02584 -1.61891 D26 2.81302 -0.00071 -0.01374 -0.01540 -0.02912 2.78389 D27 0.50339 -0.00069 -0.01033 -0.01358 -0.02392 0.47948 D28 2.96041 -0.00407 -0.00665 0.00522 -0.00145 2.95896 D29 0.86193 -0.00198 -0.00376 0.00385 0.00015 0.86208 D30 -1.22264 -0.00087 -0.00521 0.00477 -0.00047 -1.22311 D31 -1.16891 0.00053 0.00038 0.00765 0.00802 -1.16090 D32 -3.10402 -0.00036 0.00027 0.00809 0.00837 -3.09565 D33 1.02749 -0.00013 0.00043 0.00867 0.00910 1.03659 D34 -2.64958 -0.00055 0.00047 -0.00220 -0.00172 -2.65130 D35 -0.47583 -0.00056 0.00265 -0.00090 0.00176 -0.47408 D36 1.59514 -0.00045 0.00091 -0.00197 -0.00106 1.59408 D37 2.19406 0.00086 -0.00313 -0.00116 -0.00430 2.18976 D38 0.07140 0.00061 -0.00484 -0.00168 -0.00652 0.06488 D39 -2.00639 0.00070 -0.00692 -0.00197 -0.00887 -2.01525 D40 -0.27279 0.00050 0.00603 0.01503 0.02103 -0.25176 D41 2.92773 0.00054 0.00516 0.01568 0.02080 2.94854 D42 -2.89285 -0.00011 0.00270 -0.00181 0.00092 -2.89193 D43 0.30768 -0.00006 0.00183 -0.00117 0.00069 0.30837 D44 0.73906 0.00085 -0.00083 0.00491 0.00407 0.74313 D45 -1.30259 0.00003 -0.00161 0.00490 0.00329 -1.29931 D46 2.81596 0.00066 -0.00218 0.00334 0.00117 2.81712 D47 -2.51411 0.00057 -0.01099 -0.01030 -0.02130 -2.53541 D48 1.72742 -0.00025 -0.01177 -0.01032 -0.02209 1.70534 D49 -0.43721 0.00038 -0.01234 -0.01187 -0.02421 -0.46142 D50 -0.08805 -0.00009 -0.00857 -0.01527 -0.02384 -0.11189 D51 3.03816 -0.00027 -0.00677 -0.00980 -0.01658 3.02158 D52 -3.13688 0.00031 -0.00014 -0.00248 -0.00261 -3.13949 D53 -0.01068 0.00013 0.00167 0.00299 0.00466 -0.00602 D54 -3.03771 -0.00025 0.00447 0.00975 0.01421 -3.02350 D55 0.10457 -0.00001 0.00812 0.01190 0.02001 0.12457 D56 0.01402 -0.00026 -0.00375 -0.00246 -0.00621 0.00780 D57 -3.12689 -0.00002 -0.00011 -0.00032 -0.00042 -3.12731 D58 -3.13912 0.00014 -0.00130 -0.00351 -0.00480 3.13927 D59 -0.06028 0.00007 -0.00035 -0.00421 -0.00455 -0.06483 D60 0.55210 0.00011 0.00095 0.00452 0.00548 0.55758 D61 -2.65225 0.00004 0.00190 0.00382 0.00573 -2.64652 D62 -3.12008 -0.00011 0.00452 0.01163 0.01613 -3.10396 D63 0.03924 0.00010 0.00244 0.00533 0.00776 0.04701 D64 -0.51472 -0.00005 0.00320 0.00403 0.00724 -0.50748 D65 2.64460 0.00016 0.00112 -0.00226 -0.00112 2.64348 D66 -3.13290 -0.00030 -0.00050 0.00041 -0.00008 -3.13298 D67 0.07452 -0.00019 -0.00146 0.00111 -0.00034 0.07417 D68 3.07923 0.00030 0.00200 -0.00002 0.00196 3.08119 D69 -0.05855 0.00013 0.00120 0.00111 0.00231 -0.05624 D70 0.00380 -0.00019 -0.00293 0.00112 -0.00181 0.00199 D71 -3.11117 -0.00014 0.00287 0.00796 0.01084 -3.10033 D72 -0.01108 0.00028 0.00413 0.00086 0.00499 -0.00610 D73 3.12978 0.00002 0.00024 -0.00143 -0.00120 3.12858 D74 0.87397 0.00192 0.00685 -0.00114 0.00571 0.87969 D75 2.93728 0.00233 0.00673 -0.00034 0.00640 2.94368 D76 -1.19693 0.00130 0.00844 -0.00050 0.00800 -1.18893 D77 2.96848 0.00028 0.00422 -0.00046 0.00378 2.97225 D78 -1.25140 0.00069 0.00411 0.00034 0.00446 -1.24694 D79 0.89758 -0.00034 0.00582 0.00019 0.00606 0.90363 D80 -1.19895 -0.00030 0.00764 -0.00072 0.00686 -1.19209 D81 0.86436 0.00012 0.00752 0.00008 0.00754 0.87191 D82 3.01334 -0.00092 0.00923 -0.00007 0.00914 3.02248 D83 0.68365 0.00013 0.00002 0.00310 0.00311 0.68676 D84 2.77698 -0.00076 -0.00006 0.00211 0.00205 2.77903 D85 -1.37153 -0.00068 0.00070 0.00308 0.00378 -1.36775 D86 2.76345 0.00216 0.00068 0.00234 0.00302 2.76647 D87 -1.42640 0.00128 0.00061 0.00135 0.00196 -1.42445 D88 0.70826 0.00136 0.00136 0.00232 0.00369 0.71195 D89 -1.38676 0.00085 0.00195 0.00472 0.00667 -1.38009 D90 0.70658 -0.00004 0.00187 0.00373 0.00560 0.71218 D91 2.84124 0.00004 0.00263 0.00470 0.00733 2.84858 D92 -1.62920 0.00059 0.00576 0.00383 0.00959 -1.61960 D93 0.35977 -0.00028 0.00497 0.00349 0.00846 0.36823 D94 2.46362 0.00078 0.00624 0.00302 0.00927 2.47288 D95 2.56016 -0.00185 0.00595 0.00248 0.00843 2.56859 D96 -1.73406 -0.00273 0.00516 0.00214 0.00730 -1.72676 D97 0.36980 -0.00167 0.00643 0.00168 0.00810 0.37789 D98 0.42268 0.00015 0.00690 0.00340 0.01031 0.43299 D99 2.41164 -0.00072 0.00611 0.00305 0.00918 2.42082 D100 -1.76769 0.00034 0.00738 0.00259 0.00998 -1.75771 D101 1.43491 -0.00043 -0.00397 -0.00352 -0.00748 1.42743 D102 -0.67683 0.00015 -0.00388 -0.00222 -0.00609 -0.68292 D103 -2.81167 0.00006 -0.00500 -0.00266 -0.00766 -2.81933 D104 -0.61860 -0.00035 -0.00350 -0.00379 -0.00728 -0.62588 D105 -2.73033 0.00022 -0.00341 -0.00249 -0.00590 -2.73623 D106 1.41801 0.00013 -0.00453 -0.00294 -0.00747 1.41054 D107 -2.71240 -0.00076 -0.00476 -0.00387 -0.00862 -2.72102 D108 1.45905 -0.00018 -0.00467 -0.00258 -0.00724 1.45181 D109 -0.67579 -0.00028 -0.00578 -0.00302 -0.00881 -0.68460 D110 0.00471 0.00003 0.00070 -0.00265 -0.00196 0.00275 D111 3.12311 -0.00003 -0.00435 -0.00862 -0.01296 3.11014 D112 3.13177 -0.00013 0.00239 0.00250 0.00489 3.13666 D113 -0.03301 -0.00019 -0.00266 -0.00346 -0.00611 -0.03913 D114 0.01329 -0.00015 -0.00635 -0.00622 -0.01258 0.00070 D115 -3.09951 -0.00009 -0.00007 0.00118 0.00109 -3.09842 D116 -3.13227 0.00002 -0.00553 -0.00740 -0.01294 3.13797 D117 0.03812 0.00008 0.00075 -0.00000 0.00073 0.03885 Item Value Threshold Converged? Maximum Force 0.004542 0.002500 NO RMS Force 0.001080 0.001667 YES Maximum Displacement 0.098453 0.010000 NO RMS Displacement 0.023775 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891791 0.000000 3 P 2.770300 5.333730 0.000000 4 O 1.600425 1.664752 4.085943 0.000000 5 O 1.631021 3.824988 1.655620 2.546429 0.000000 6 O 3.872851 1.597136 6.494127 2.425438 4.946693 7 O 1.581317 3.962395 3.258778 2.473608 2.567213 8 O 3.100996 1.607544 5.581988 2.579265 4.373425 9 O 3.346604 5.532016 1.586046 4.676566 2.557644 10 O 4.065949 6.293422 1.588055 5.079749 2.555449 11 O 8.643406 6.288171 11.256205 7.175732 9.675830 12 O 5.951021 4.266970 8.621480 4.674095 7.164027 13 O 1.495872 3.177206 3.189720 2.606960 2.560894 14 O 3.727268 1.469329 5.635167 2.635428 4.133142 15 O 3.052533 5.917799 1.486853 4.493985 2.551812 16 O 8.053195 8.305952 10.177630 8.053523 9.580640 17 N 4.278174 4.313437 6.658946 4.365422 5.897700 18 N 7.149189 6.011993 9.808266 6.235875 8.566319 19 N 5.268702 4.480674 7.936723 4.685701 6.839737 20 N 6.045095 6.209927 8.313969 6.069882 7.638464 21 N 8.373780 7.812810 10.854716 7.790334 9.848829 22 C 5.222632 2.645907 7.854531 3.832592 6.317204 23 C 7.184879 5.556782 9.883855 6.012177 8.485673 24 C 6.181117 3.912405 8.819108 4.736087 7.261234 25 C 7.584196 5.189298 10.264729 6.190300 8.724551 26 C 7.792715 5.745960 10.546893 6.579848 9.113310 27 C 5.104916 4.950436 7.574749 4.954919 6.727414 28 C 6.400179 5.610423 9.026502 5.737411 7.920017 29 C 7.118903 7.149050 9.411878 6.988461 8.680179 30 C 7.249015 6.828794 9.730588 6.796668 8.782659 31 C 8.283426 7.366500 10.859235 7.468758 9.698369 32 H 2.130115 4.831098 2.787789 3.321717 2.628526 33 H 2.684376 2.173582 4.903138 2.691650 3.896176 34 H 4.475596 6.775018 2.151930 5.421145 3.011736 35 H 2.958899 5.003262 2.137185 4.307505 2.664668 36 H 8.715701 6.250651 11.235247 7.183016 9.615946 37 H 3.578009 3.333620 6.092442 3.522653 5.182846 38 H 4.365133 4.949431 6.437769 4.797541 5.923055 39 H 4.610497 3.564993 7.346125 3.819525 6.119709 40 H 5.666034 2.839042 8.138808 4.240642 6.569222 41 H 5.396635 2.969100 8.087492 4.223546 6.655421 42 H 7.931509 6.342651 10.561455 6.702730 9.139173 43 H 6.376870 4.146237 8.865731 4.833881 7.255678 44 H 7.808397 5.202670 10.461302 6.437901 8.925876 45 H 8.873590 6.825629 11.629197 7.667954 10.200861 46 H 7.459482 5.465319 10.228652 6.381416 8.867029 47 H 9.116176 8.068669 11.683216 8.198893 10.467654 6 7 8 9 10 6 O 0.000000 7 O 4.437330 0.000000 8 O 2.501519 4.115183 0.000000 9 O 6.913160 4.228816 5.482709 0.000000 10 O 7.458230 4.557239 6.799017 2.447828 0.000000 11 O 4.834135 8.856746 6.830370 11.745020 12.110195 12 O 2.698988 5.884632 4.695746 9.238621 9.641586 13 O 4.381883 2.648918 2.676497 3.044392 4.622287 14 O 2.641563 5.028527 2.635371 5.668057 6.307599 15 O 6.845513 2.796193 6.013232 2.652793 2.638774 16 O 7.594760 7.175239 7.540461 10.645393 11.640687 17 N 4.290541 4.208023 3.153511 6.749806 8.169433 18 N 4.632406 6.725788 5.934019 10.415947 11.011171 19 N 3.607364 5.007374 3.927222 8.330529 9.294101 20 N 5.723131 5.441174 5.303324 8.634829 9.816628 21 N 6.604400 7.636266 7.491101 11.495389 12.154511 22 C 1.444066 5.804534 3.149473 8.141734 8.818492 23 C 4.028757 6.999394 5.742479 10.473302 10.970154 24 C 2.392104 6.458674 4.516226 9.301341 9.738817 25 C 3.785207 7.875467 5.537312 10.646817 11.222582 26 C 4.326049 7.865644 5.770731 10.941561 11.651725 27 C 4.476807 4.735754 4.066700 7.865666 9.045263 28 C 4.486380 5.932392 5.243626 9.548757 10.340883 29 C 6.398823 6.361946 6.420823 9.868154 10.864048 30 C 5.796440 6.569403 6.341767 10.277624 11.095752 31 C 5.997440 7.677229 7.250134 11.531240 12.073879 32 H 5.411986 0.992822 4.922231 3.880868 4.087242 33 H 3.342537 3.837083 0.989510 4.639115 6.181485 34 H 7.795095 4.677271 7.374004 3.309251 0.973040 35 H 6.396681 3.955477 4.727393 0.980736 3.309592 36 H 4.887724 9.038978 6.963549 11.718874 11.984173 37 H 3.479414 3.811653 2.151424 6.154185 7.547656 38 H 5.123446 4.185743 3.741402 6.461421 8.000669 39 H 2.605719 4.505538 3.260866 7.780006 8.625538 40 H 2.090173 6.459436 3.509465 8.325747 8.978484 41 H 2.073066 5.972063 2.872722 8.234255 9.186199 42 H 4.763040 7.663213 6.698607 11.254069 11.565223 43 H 2.696895 6.665012 5.077514 9.449774 9.630441 44 H 4.023131 8.289322 5.437327 10.690106 11.415780 45 H 5.407062 8.901937 6.817279 12.023675 12.736898 46 H 4.226123 7.597557 5.201687 10.497456 11.421687 47 H 6.609020 8.514510 8.086777 12.409386 12.831761 11 12 13 14 15 11 O 0.000000 12 O 3.165256 0.000000 13 O 9.129469 6.540817 0.000000 14 O 6.741962 5.287218 3.935858 0.000000 15 O 11.490031 8.625466 3.545282 6.524249 0.000000 16 O 8.859277 6.441060 8.047130 9.756660 9.358372 17 N 7.594232 4.912568 3.827605 5.667162 6.366202 18 N 4.335185 2.328414 7.559749 7.238566 9.507730 19 N 5.634321 2.939254 5.366998 5.867935 7.662170 20 N 7.905970 5.237363 5.884038 7.643095 7.697032 21 N 6.384661 4.524314 8.699914 9.157717 10.274789 22 C 3.733755 2.417717 5.512781 3.311412 8.234269 23 C 2.924073 1.431842 7.663751 6.587953 9.783289 24 C 2.466318 1.433138 6.684426 4.600893 9.058458 25 C 1.419926 2.395749 7.926010 5.764307 10.500502 26 C 2.368650 2.342794 8.052311 6.603793 10.589536 27 C 7.020125 4.297800 4.961177 6.373308 7.153236 28 C 5.371126 2.900342 6.649631 6.962744 8.645979 29 C 7.793298 5.299583 7.138437 8.591094 8.721540 30 C 6.492843 4.185896 7.451220 8.224817 9.166480 31 C 5.172210 3.607282 8.714899 8.615468 10.420110 32 H 9.839469 6.850940 3.001998 5.787636 1.960586 33 H 7.811811 5.569752 1.865228 2.999261 5.364626 34 H 12.327431 9.810247 5.235952 6.865778 2.736628 35 H 11.215079 8.706550 2.275702 5.255640 2.949464 36 H 0.970182 3.653727 9.247208 6.504502 11.576169 37 H 7.207485 4.582023 3.131672 4.663514 6.000314 38 H 8.594675 5.850067 3.760015 6.260113 6.014213 39 H 5.195783 2.340696 4.849884 4.943518 7.208510 40 H 3.913395 3.363249 5.903611 2.982924 8.694933 41 H 4.114244 2.760520 5.422120 3.771828 8.402223 42 H 2.756765 2.083549 8.540912 7.293616 10.440737 43 H 2.540369 2.060780 7.059427 4.617074 9.172952 44 H 2.086430 3.279948 7.988146 5.595977 10.809599 45 H 2.497627 3.303274 9.116038 7.639096 11.642882 46 H 3.313496 2.740961 7.530115 6.389168 10.265756 47 H 5.009515 4.022373 9.628264 9.238942 11.269703 16 17 18 19 20 16 O 0.000000 17 N 4.605683 0.000000 18 N 4.599678 4.802656 0.000000 19 N 4.094912 2.333631 2.480957 0.000000 20 N 2.298432 2.307915 4.084560 2.398455 0.000000 21 N 3.069921 5.459159 2.252665 3.582850 3.767678 22 C 7.805035 4.781661 4.351265 3.731963 6.040610 23 C 6.005362 5.403193 1.443103 3.139574 5.212522 24 C 7.659726 5.524383 3.545271 3.863025 6.258454 25 C 7.985426 6.296587 3.696863 4.482689 6.794114 26 C 6.709723 5.723073 2.534554 3.675896 5.772780 27 C 3.478208 1.371089 3.664424 1.402480 1.295242 28 C 3.592975 3.564981 1.374280 1.379796 2.724618 29 C 1.218897 3.632292 3.606707 2.877012 1.415823 30 C 2.385709 4.096728 2.214809 2.433784 2.420172 31 C 4.275901 5.745073 1.396543 3.549476 4.494405 32 H 7.623935 4.863215 7.592937 5.856227 5.997382 33 H 7.797636 3.253198 6.692880 4.523387 5.519810 34 H 11.751538 8.569653 11.141227 9.558490 10.053012 35 H 9.960800 5.926340 9.799641 7.618968 7.887915 36 H 9.674790 8.093250 5.152364 6.264056 8.601610 37 H 5.499360 1.010508 4.954867 2.523876 3.218732 38 H 4.651937 1.009448 5.635906 3.223008 2.469166 39 H 5.023834 2.574824 2.757395 1.014406 3.256641 40 H 8.869910 5.641675 5.363577 4.790083 7.058772 41 H 7.254585 4.146875 4.167579 3.226002 5.428569 42 H 6.597416 6.416652 2.052517 4.130897 6.073416 43 H 8.487137 6.362423 4.291820 4.764047 7.131857 44 H 8.561800 6.491175 4.546132 4.952393 7.219829 45 H 7.062191 6.605830 3.019947 4.525291 6.412764 46 H 6.240790 4.968933 2.689088 3.134915 5.123659 47 H 5.198954 6.786556 2.159243 4.539095 5.573698 21 22 23 24 25 21 N 0.000000 22 C 6.485569 0.000000 23 C 3.631028 3.468753 0.000000 24 C 5.793547 1.524687 2.344889 0.000000 25 C 5.854864 2.556652 2.369168 1.553929 0.000000 26 C 4.507864 3.298572 1.535022 2.395141 1.528542 27 C 4.094334 4.811215 4.514121 5.178211 5.826102 28 C 2.258140 4.439315 2.540266 4.086295 4.458367 29 C 2.596620 6.587400 4.954314 6.481664 6.857182 30 C 1.386049 5.810243 3.625388 5.425470 5.689267 31 C 1.303131 5.733592 2.533408 4.823110 4.791032 32 H 8.339672 6.785656 7.937816 7.448192 8.866836 33 H 8.085086 4.123321 6.619619 5.471724 6.522784 34 H 12.217994 9.194280 11.128348 9.991708 11.509974 35 H 10.864246 7.558377 9.888971 8.771267 10.053587 36 H 7.260953 3.815372 3.713139 2.688411 1.962068 37 H 5.980433 4.065783 5.295002 4.995528 5.888784 38 H 6.021199 5.726413 6.338342 6.499634 7.304270 39 H 4.291468 2.880238 2.986101 3.133626 4.025623 40 H 7.529331 1.095798 4.354514 2.165608 2.900312 41 H 6.157450 1.096104 3.505926 2.176564 2.743606 42 H 3.902001 4.230991 1.096584 2.867794 2.762856 43 H 6.514610 2.151672 3.038657 1.097350 2.196793 44 H 6.642802 2.610573 3.341024 2.213016 1.100085 45 H 4.645090 4.331322 2.207302 3.355867 2.183551 46 H 4.473166 3.215836 2.166803 2.812346 2.179023 47 H 2.130857 6.246269 2.814519 5.131405 4.928456 26 27 28 29 30 26 C 0.000000 27 C 4.998730 0.000000 28 C 3.344870 2.333824 0.000000 29 C 5.646198 2.380621 2.458545 0.000000 30 C 4.424812 2.726639 1.375002 1.470455 0.000000 31 C 3.508686 4.458898 2.192906 3.584096 2.137213 32 H 8.832324 5.436149 6.751539 6.925068 7.268872 33 H 6.709638 4.382764 5.878885 6.751077 6.862353 34 H 11.917631 9.337377 10.515402 11.015126 11.222374 35 H 10.285227 7.105022 8.881190 9.167694 9.607903 36 H 3.225712 7.637434 6.130974 8.578501 7.311882 37 H 5.556119 2.081505 3.885150 4.452186 4.679987 38 H 6.708846 2.015652 4.335664 3.877311 4.637890 39 H 3.556426 2.103733 2.057455 3.814567 3.282690 40 H 3.969167 5.809108 5.513020 7.651621 6.882572 41 H 3.091498 4.209154 4.051160 6.043698 5.374666 42 H 2.175256 5.474121 3.356580 5.645230 4.230282 43 H 3.271113 6.055515 4.937654 7.328276 6.242042 44 H 2.200164 6.194645 5.125987 7.419260 6.364314 45 H 1.091816 5.788284 3.972661 6.105407 4.825319 46 H 1.094780 4.327330 3.049806 5.154453 4.124983 47 H 3.730685 5.522689 3.221925 4.614295 3.195264 31 32 33 34 35 31 C 0.000000 32 H 8.470908 0.000000 33 H 7.960052 4.502608 0.000000 34 H 12.140032 4.131299 6.819930 0.000000 35 H 10.926703 3.749474 3.825829 4.131326 0.000000 36 H 6.048703 10.017136 7.936963 12.206274 11.237033 37 H 6.065900 4.560092 2.314526 7.995533 5.336265 38 H 6.462816 4.658213 3.582112 8.403324 5.630786 39 H 4.017581 5.430822 3.952986 8.897412 7.113751 40 H 6.726371 7.413890 4.438042 9.405452 7.776686 41 H 5.538523 6.936863 3.853507 9.619583 7.547202 42 H 2.639340 8.582297 7.576883 11.653985 10.726174 43 H 5.474305 7.632401 5.990861 9.825798 9.017929 44 H 5.665320 9.278981 6.420926 11.785268 10.059784 45 H 3.610037 9.859375 7.751677 12.990567 11.356547 46 H 3.734701 8.547932 6.104129 11.752505 9.774931 47 H 1.082501 9.316837 8.844021 12.861558 11.835718 36 37 38 39 40 36 H 0.000000 37 H 7.604305 0.000000 38 H 9.090244 1.728174 0.000000 39 H 5.705451 2.360709 3.512684 0.000000 40 H 3.752160 4.845050 6.552467 3.948186 0.000000 41 H 4.369951 3.509943 5.115451 2.561848 1.786686 42 H 3.537739 6.313402 7.325574 3.967415 5.009227 43 H 2.429638 5.770197 7.301840 3.961897 2.439962 44 H 2.340300 6.018330 7.494324 4.494539 2.630933 45 H 3.437605 6.524614 7.569039 4.546979 4.898736 46 H 4.078940 4.850948 5.946410 3.150564 3.933040 47 H 5.889967 7.051220 7.526906 4.896821 7.166300 41 42 43 44 45 41 H 0.000000 42 H 4.441596 0.000000 43 H 3.071082 3.231483 0.000000 44 H 2.617222 3.832318 2.831283 0.000000 45 H 4.103099 2.452815 4.095183 2.714965 0.000000 46 H 2.654311 3.062869 3.850747 2.446066 1.782564 47 H 6.157185 2.496125 5.650065 5.860601 3.590469 46 47 46 H 0.000000 47 H 4.199802 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.946958 0.137161 -0.149580 2 15 0 -1.131840 -1.958995 0.671353 3 15 0 -5.642370 0.584625 -0.606846 4 8 0 -1.884953 -1.015150 -0.474673 5 8 0 -4.354308 -0.448237 -0.730016 6 8 0 0.301077 -1.968990 -0.033980 7 8 0 -2.505287 1.283642 -1.145105 8 8 0 -0.906328 -0.960823 1.911109 9 8 0 -6.108938 0.444800 0.902559 10 8 0 -6.816870 -0.177159 -1.356613 11 8 0 4.709559 -3.834604 -0.707505 12 8 0 2.744195 -1.372399 -1.013667 13 8 0 -3.091133 0.460910 1.303704 14 8 0 -1.801841 -3.239580 0.936171 15 8 0 -5.228705 1.916974 -1.121102 16 8 0 3.538281 4.895950 0.237126 17 7 0 0.418364 1.899452 1.818085 18 7 0 4.162733 0.464351 -0.824961 19 7 0 2.193423 1.042432 0.568878 20 7 0 2.008577 3.384980 1.049384 21 7 0 5.027231 2.533566 -1.038251 22 6 0 1.431392 -2.610809 0.595134 23 6 0 4.113593 -0.976959 -0.877475 24 6 0 2.552401 -2.670128 -0.436607 25 6 0 3.912219 -3.080598 0.193557 26 6 0 4.601516 -1.727676 0.369380 27 6 0 1.562165 2.170732 1.112386 28 6 0 3.341381 1.328381 -0.141237 29 6 0 3.176711 3.735652 0.330325 30 6 0 3.873561 2.589452 -0.272057 31 6 0 5.169156 1.276700 -1.351776 32 1 0 -3.280762 1.872518 -1.338907 33 1 0 -1.746682 -0.503873 2.164354 34 1 0 -6.874070 0.072270 -2.295399 35 1 0 -5.353639 0.591393 1.510735 36 1 0 4.276025 -4.686541 -0.873356 37 1 0 -0.038346 1.000866 1.746769 38 1 0 -0.158606 2.703580 2.016748 39 1 0 1.642922 0.243504 0.272765 40 1 0 1.156551 -3.620967 0.918889 41 1 0 1.727272 -2.019980 1.469673 42 1 0 4.688016 -1.286285 -1.758866 43 1 0 2.269755 -3.365322 -1.237228 44 1 0 3.777640 -3.614090 1.146165 45 1 0 5.687705 -1.828866 0.414272 46 1 0 4.249532 -1.217257 1.271668 47 1 0 5.959362 0.852562 -1.957986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1912911 0.0687172 0.0553325 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4119.3861570475 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66547702 A.U. after 11 cycles Convg = 0.8486D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004264389 RMS 0.001091398 Step number 43 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 1.19D-01 DXMaxT set to 8.43D-01 Eigenvalues --- 0.00271 0.00384 0.00542 0.00617 0.00722 Eigenvalues --- 0.00861 0.01212 0.01531 0.01815 0.02090 Eigenvalues --- 0.02289 0.02340 0.02419 0.02641 0.02784 Eigenvalues --- 0.03014 0.03056 0.03097 0.03313 0.03563 Eigenvalues --- 0.03691 0.03780 0.04237 0.04512 0.04866 Eigenvalues --- 0.04986 0.05275 0.05417 0.05493 0.05569 Eigenvalues --- 0.05693 0.05778 0.05912 0.06047 0.06432 Eigenvalues --- 0.06821 0.07255 0.07433 0.07645 0.08442 Eigenvalues --- 0.09220 0.11414 0.11620 0.12022 0.12239 Eigenvalues --- 0.13611 0.14014 0.14492 0.14644 0.14908 Eigenvalues --- 0.15244 0.15611 0.15755 0.15975 0.16001 Eigenvalues --- 0.16029 0.16234 0.16493 0.16793 0.17020 Eigenvalues --- 0.17213 0.17874 0.18026 0.18580 0.20325 Eigenvalues --- 0.20605 0.20835 0.21417 0.22153 0.23545 Eigenvalues --- 0.23685 0.23755 0.23904 0.24227 0.24942 Eigenvalues --- 0.25004 0.25038 0.25123 0.25518 0.25732 Eigenvalues --- 0.27373 0.27597 0.28307 0.30688 0.33909 Eigenvalues --- 0.34066 0.34232 0.34274 0.34304 0.34382 Eigenvalues --- 0.34488 0.37144 0.37505 0.38694 0.39205 Eigenvalues --- 0.39831 0.41084 0.41668 0.44062 0.45092 Eigenvalues --- 0.48156 0.50107 0.51079 0.51682 0.54433 Eigenvalues --- 0.55211 0.56155 0.57922 0.59733 0.60903 Eigenvalues --- 0.61383 0.61664 0.63679 0.66623 0.67264 Eigenvalues --- 0.73039 0.74511 0.76787 0.77408 0.79094 Eigenvalues --- 0.81936 0.86412 0.91596 0.93789 0.95583 Eigenvalues --- 0.96092 0.98270 0.98802 0.99935 1.00615 Eigenvalues --- 1.02221 1.16294 1.26489 3.67278 29.07419 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.552 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.39404 0.00084 -0.55611 0.22062 -0.27036 DIIS coeff's: 0.21098 Cosine: 0.847 > 0.620 Length: 0.887 GDIIS step was calculated using 6 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.02632273 RMS(Int)= 0.00028738 Iteration 2 RMS(Cart)= 0.00040746 RMS(Int)= 0.00004524 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00004524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02436 -0.00153 0.00022 -0.00179 -0.00157 3.02279 R2 3.08218 -0.00155 0.00061 -0.00025 0.00035 3.08254 R3 2.98826 -0.00063 -0.00164 -0.00126 -0.00290 2.98536 R4 2.82679 -0.00013 0.00063 0.00096 0.00159 2.82838 R5 3.14593 0.00049 -0.00103 0.00020 -0.00083 3.14510 R6 3.01815 0.00062 0.00132 0.00010 0.00142 3.01957 R7 3.03782 0.00054 -0.00037 0.00068 0.00031 3.03812 R8 2.77663 -0.00009 -0.00040 -0.00024 -0.00065 2.77598 R9 3.12867 0.00098 -0.00063 0.00340 0.00276 3.13143 R10 2.99719 0.00098 0.00104 0.00121 0.00225 2.99945 R11 3.00099 -0.00101 0.00074 -0.00024 0.00050 3.00149 R12 2.80974 -0.00044 -0.00098 -0.00083 -0.00181 2.80793 R13 2.72889 0.00254 0.00129 0.00389 0.00517 2.73406 R14 1.87616 -0.00162 -0.00211 -0.00247 -0.00458 1.87158 R15 1.86990 -0.00014 -0.00181 -0.00100 -0.00282 1.86709 R16 1.85332 -0.00025 0.00137 0.00144 0.00282 1.85614 R17 1.83878 -0.00042 -0.00068 -0.00049 -0.00117 1.83761 R18 2.68327 0.00013 0.00062 0.00015 0.00077 2.68404 R19 1.83338 0.00001 0.00006 0.00001 0.00007 1.83344 R20 2.70579 0.00216 0.00111 0.00164 0.00275 2.70854 R21 2.70824 0.00131 0.00021 0.00021 0.00042 2.70866 R22 2.30338 0.00019 -0.00013 0.00014 0.00001 2.30339 R23 2.59098 -0.00189 -0.00085 -0.00123 -0.00208 2.58890 R24 1.90958 -0.00044 -0.00064 -0.00060 -0.00123 1.90835 R25 1.90758 -0.00008 -0.00067 -0.00042 -0.00110 1.90648 R26 2.72707 0.00041 -0.00107 0.00039 -0.00069 2.72638 R27 2.59701 -0.00009 0.00010 -0.00004 0.00005 2.59707 R28 2.63908 0.00017 -0.00039 0.00006 -0.00034 2.63875 R29 2.65030 -0.00016 0.00019 0.00006 0.00025 2.65055 R30 2.60744 -0.00070 0.00038 0.00012 0.00050 2.60794 R31 1.91695 0.00008 -0.00002 0.00014 0.00013 1.91708 R32 2.44765 -0.00005 -0.00010 0.00024 0.00014 2.44779 R33 2.67552 -0.00092 0.00028 -0.00023 0.00005 2.67557 R34 2.61925 -0.00074 -0.00012 -0.00043 -0.00054 2.61872 R35 2.46256 -0.00043 0.00004 0.00027 0.00030 2.46286 R36 2.88124 0.00079 0.00111 -0.00086 0.00025 2.88149 R37 2.07076 -0.00009 -0.00004 -0.00041 -0.00045 2.07031 R38 2.07134 -0.00006 -0.00034 -0.00026 -0.00060 2.07074 R39 2.90077 -0.00017 -0.00012 -0.00043 -0.00055 2.90022 R40 2.07224 -0.00004 -0.00006 -0.00023 -0.00030 2.07194 R41 2.93650 -0.00032 -0.00163 -0.00165 -0.00329 2.93321 R42 2.07369 0.00003 -0.00008 0.00023 0.00015 2.07384 R43 2.88853 -0.00083 -0.00015 0.00084 0.00068 2.88921 R44 2.07886 -0.00002 -0.00002 -0.00006 -0.00008 2.07878 R45 2.06323 0.00001 -0.00012 0.00008 -0.00004 2.06319 R46 2.06883 -0.00000 0.00010 -0.00009 0.00001 2.06884 R47 2.59838 0.00066 0.00009 0.00037 0.00047 2.59885 R48 2.77876 -0.00029 -0.00076 -0.00007 -0.00082 2.77793 R49 2.04563 -0.00000 -0.00031 -0.00004 -0.00036 2.04527 A1 1.81509 -0.00037 0.00189 0.00040 0.00229 1.81737 A2 1.78114 0.00219 -0.00001 0.00127 0.00125 1.78239 A3 2.00108 -0.00100 0.00280 -0.00138 0.00143 2.00251 A4 1.85166 -0.00111 0.00111 0.00117 0.00229 1.85394 A5 1.91799 0.00048 -0.00505 -0.00005 -0.00510 1.91289 A6 2.07332 -0.00020 -0.00020 -0.00104 -0.00125 2.07207 A7 1.67640 0.00391 -0.00040 0.00060 0.00021 1.67660 A8 1.81556 0.00012 0.00201 -0.00212 -0.00011 1.81545 A9 1.99535 -0.00177 -0.00061 0.00037 -0.00025 1.99511 A10 1.79119 0.00103 -0.00239 0.00191 -0.00047 1.79072 A11 2.07515 -0.00240 0.00070 0.00020 0.00091 2.07606 A12 2.05572 0.00008 0.00059 -0.00089 -0.00029 2.05542 A13 1.81797 0.00016 -0.00180 -0.00191 -0.00372 1.81425 A14 1.81420 0.00065 -0.00002 0.00188 0.00186 1.81607 A15 1.89320 -0.00090 0.00042 -0.00042 -0.00001 1.89319 A16 1.76141 -0.00090 0.00295 -0.00091 0.00205 1.76346 A17 2.08288 0.00099 -0.00240 0.00346 0.00104 2.08392 A18 2.06272 0.00004 0.00081 -0.00221 -0.00140 2.06132 A19 2.17556 0.00423 0.00129 0.00056 0.00185 2.17741 A20 2.00525 -0.00148 -0.00774 0.00131 -0.00643 1.99882 A21 2.10905 -0.00413 -0.00266 -0.00204 -0.00470 2.10434 A22 1.91215 -0.00055 0.00024 0.00002 0.00026 1.91241 A23 1.94441 -0.00085 0.00398 -0.00294 0.00104 1.94544 A24 1.92882 0.00043 -0.00560 -0.00257 -0.00818 1.92065 A25 1.95629 -0.00030 0.00043 -0.00056 -0.00013 1.95616 A26 1.90059 -0.00005 -0.00004 -0.00041 -0.00045 1.90015 A27 1.91747 -0.00039 -0.00082 0.00162 0.00077 1.91824 A28 2.11374 -0.00041 0.00155 0.00409 0.00527 2.11901 A29 2.00479 0.00022 0.00305 0.00333 0.00600 2.01079 A30 2.05323 0.00047 0.00291 0.00449 0.00698 2.06021 A31 2.24681 0.00326 -0.00019 0.00073 0.00059 2.24740 A32 2.20406 -0.00282 -0.00124 0.00011 -0.00107 2.20299 A33 1.82623 -0.00046 0.00055 -0.00071 -0.00014 1.82610 A34 1.99018 -0.00039 -0.00058 -0.00014 -0.00074 1.98943 A35 2.09725 0.00017 -0.00108 0.00037 -0.00076 2.09650 A36 2.05385 0.00032 -0.00233 -0.00013 -0.00249 2.05136 A37 2.14273 -0.00035 0.00015 -0.00024 -0.00008 2.14264 A38 1.83645 -0.00029 0.00034 -0.00051 -0.00016 1.83629 A39 1.87337 0.00411 -0.00097 -0.00370 -0.00467 1.86870 A40 1.91996 -0.00214 -0.00029 -0.00041 -0.00071 1.91925 A41 1.89580 -0.00059 -0.00110 -0.00003 -0.00112 1.89468 A42 1.92674 -0.00284 0.00037 0.00020 0.00056 1.92730 A43 1.94165 0.00102 0.00125 0.00256 0.00380 1.94545 A44 1.90591 0.00045 0.00069 0.00128 0.00196 1.90787 A45 1.88795 0.00244 -0.00188 0.00093 -0.00094 1.88701 A46 1.81955 -0.00012 0.00048 -0.00095 -0.00048 1.81907 A47 1.92477 -0.00082 -0.00138 -0.00069 -0.00207 1.92270 A48 2.03540 -0.00125 0.00151 0.00182 0.00334 2.03874 A49 1.86831 -0.00083 0.00115 0.00014 0.00128 1.86959 A50 1.92667 0.00063 -0.00014 -0.00133 -0.00148 1.92519 A51 1.91308 0.00283 0.00075 -0.00143 -0.00067 1.91241 A52 1.86019 -0.00077 -0.00000 -0.00122 -0.00124 1.85895 A53 1.89058 -0.00014 -0.00079 0.00112 0.00033 1.89090 A54 1.95979 -0.00082 0.00135 0.00098 0.00234 1.96213 A55 1.90602 -0.00129 -0.00256 -0.00088 -0.00345 1.90257 A56 1.93256 0.00028 0.00127 0.00142 0.00270 1.93526 A57 1.95446 -0.00020 0.00021 -0.00086 -0.00064 1.95382 A58 1.86479 -0.00140 -0.00051 -0.00047 -0.00097 1.86382 A59 1.93980 0.00027 -0.00011 -0.00068 -0.00079 1.93901 A60 1.77978 0.00138 -0.00020 0.00091 0.00069 1.78047 A61 1.95219 -0.00053 0.00065 0.00055 0.00120 1.95339 A62 1.96578 0.00051 -0.00010 0.00063 0.00054 1.96633 A63 1.76817 -0.00026 -0.00143 0.00018 -0.00126 1.76691 A64 1.97681 -0.00007 -0.00023 0.00016 -0.00008 1.97673 A65 1.91691 0.00024 0.00096 -0.00070 0.00026 1.91717 A66 1.95123 -0.00063 0.00014 0.00027 0.00041 1.95164 A67 1.94172 0.00081 0.00014 -0.00009 0.00005 1.94177 A68 1.90623 -0.00005 0.00036 0.00016 0.00051 1.90674 A69 1.99959 -0.00097 0.00030 -0.00113 -0.00084 1.99875 A70 2.09214 0.00011 -0.00027 0.00076 0.00049 2.09262 A71 2.18979 0.00086 -0.00002 0.00050 0.00048 2.19028 A72 2.24336 0.00058 -0.00013 -0.00001 -0.00015 2.24321 A73 1.87336 -0.00014 -0.00037 0.00032 -0.00007 1.87329 A74 2.16644 -0.00044 0.00053 -0.00030 0.00024 2.16667 A75 2.11689 0.00016 -0.00030 0.00007 -0.00024 2.11665 A76 2.17744 0.00004 0.00016 -0.00014 0.00001 2.17745 A77 1.98885 -0.00020 0.00014 0.00009 0.00024 1.98909 A78 1.91534 0.00026 -0.00003 0.00013 0.00009 1.91543 A79 2.28145 -0.00079 0.00020 -0.00054 -0.00037 2.28109 A80 2.08576 0.00053 -0.00032 0.00029 -0.00004 2.08572 A81 1.97337 0.00063 -0.00046 0.00077 0.00029 1.97366 A82 2.10529 -0.00034 0.00065 -0.00041 0.00025 2.10553 A83 2.20451 -0.00030 -0.00021 -0.00036 -0.00056 2.20394 D1 -1.94844 -0.00084 0.00675 0.01033 0.01708 -1.93137 D2 2.41137 -0.00028 0.00493 0.00850 0.01344 2.42481 D3 0.14624 -0.00106 0.00336 0.00977 0.01313 0.15936 D4 -3.08464 -0.00079 0.00320 -0.00499 -0.00180 -3.08643 D5 -1.21348 0.00109 0.00429 -0.00303 0.00126 -1.21222 D6 1.04853 0.00037 0.00141 -0.00355 -0.00212 1.04641 D7 2.70687 0.00009 0.00918 0.00651 0.01569 2.72256 D8 0.81140 0.00002 0.00677 0.00523 0.01199 0.82339 D9 -1.35697 0.00048 0.01276 0.00504 0.01780 -1.33916 D10 -2.44912 -0.00307 0.00185 -0.00169 0.00016 -2.44896 D11 -0.62248 -0.00086 -0.00040 0.00011 -0.00029 -0.62277 D12 1.64305 -0.00189 0.00154 -0.00248 -0.00094 1.64211 D13 3.07546 0.00144 0.00939 0.00445 0.01385 3.08931 D14 1.22767 0.00011 0.00784 0.00616 0.01400 1.24166 D15 -1.07639 0.00094 0.00870 0.00543 0.01413 -1.06226 D16 0.90452 -0.00201 0.00693 0.00073 0.00766 0.91218 D17 2.64340 0.00248 0.00635 0.00136 0.00772 2.65112 D18 -1.32423 0.00020 0.00561 0.00270 0.00830 -1.31592 D19 -1.39227 -0.00025 -0.00146 0.00885 0.00738 -1.38489 D20 3.05296 0.00045 -0.00409 0.00984 0.00576 3.05872 D21 0.84358 0.00052 -0.00527 0.01158 0.00632 0.84990 D22 0.92642 -0.00053 -0.03076 -0.03768 -0.06843 0.85799 D23 2.80383 -0.00008 -0.03031 -0.03651 -0.06682 2.73701 D24 -1.18737 -0.00011 -0.02829 -0.03778 -0.06607 -1.25345 D25 -1.61891 -0.00024 -0.00664 -0.00642 -0.01306 -1.63197 D26 2.78389 -0.00030 -0.00565 -0.00462 -0.01027 2.77362 D27 0.47948 -0.00087 -0.00563 -0.00685 -0.01248 0.46700 D28 2.95896 -0.00426 -0.00741 -0.01025 -0.01766 2.94130 D29 0.86208 -0.00209 -0.00710 -0.00803 -0.01513 0.84695 D30 -1.22311 -0.00101 -0.00709 -0.00933 -0.01642 -1.23953 D31 -1.16090 0.00046 0.00266 -0.00003 0.00261 -1.15828 D32 -3.09565 -0.00031 0.00307 -0.00044 0.00264 -3.09301 D33 1.03659 -0.00018 0.00360 -0.00050 0.00310 1.03969 D34 -2.65130 -0.00038 0.00187 0.00053 0.00240 -2.64891 D35 -0.47408 -0.00061 0.00292 0.00264 0.00556 -0.46852 D36 1.59408 -0.00034 0.00235 0.00021 0.00255 1.59663 D37 2.18976 0.00090 -0.00384 -0.00328 -0.00711 2.18266 D38 0.06488 0.00073 -0.00589 -0.00291 -0.00879 0.05609 D39 -2.01525 0.00089 -0.00697 -0.00450 -0.01147 -2.02672 D40 -0.25176 0.00051 0.01520 0.02201 0.03729 -0.21447 D41 2.94854 0.00057 0.01504 0.01970 0.03483 2.98336 D42 -2.89193 -0.00021 -0.00052 -0.00408 -0.00468 -2.89660 D43 0.30837 -0.00015 -0.00067 -0.00638 -0.00714 0.30123 D44 0.74313 0.00093 -0.00092 -0.00916 -0.01009 0.73304 D45 -1.29931 0.00008 -0.00112 -0.00976 -0.01087 -1.31018 D46 2.81712 0.00080 -0.00292 -0.00941 -0.01234 2.80479 D47 -2.53541 0.00076 -0.00909 -0.00775 -0.01684 -2.55225 D48 1.70534 -0.00009 -0.00928 -0.00835 -0.01762 1.68772 D49 -0.46142 0.00063 -0.01109 -0.00800 -0.01909 -0.48051 D50 -0.11189 0.00001 -0.00743 -0.00009 -0.00753 -0.11941 D51 3.02158 -0.00026 -0.00423 0.00059 -0.00366 3.01792 D52 -3.13949 0.00037 -0.00055 -0.00129 -0.00183 -3.14132 D53 -0.00602 0.00010 0.00265 -0.00061 0.00204 -0.00398 D54 -3.02350 -0.00035 0.00373 -0.00215 0.00157 -3.02193 D55 0.12457 -0.00017 0.00676 -0.00172 0.00504 0.12961 D56 0.00780 -0.00019 -0.00286 -0.00093 -0.00380 0.00401 D57 -3.12731 -0.00001 0.00017 -0.00051 -0.00033 -3.12764 D58 3.13927 0.00027 -0.00212 -0.00039 -0.00250 3.13677 D59 -0.06483 0.00017 -0.00196 0.00207 0.00011 -0.06471 D60 0.55758 0.00000 0.00586 -0.00050 0.00537 0.56295 D61 -2.64652 -0.00010 0.00602 0.00196 0.00799 -2.63853 D62 -3.10396 -0.00029 0.00755 0.00121 0.00875 -3.09520 D63 0.04701 0.00002 0.00386 0.00043 0.00429 0.05130 D64 -0.50748 -0.00007 0.00017 0.00148 0.00167 -0.50581 D65 2.64348 0.00023 -0.00351 0.00070 -0.00280 2.64069 D66 -3.13298 -0.00037 -0.00041 -0.00168 -0.00209 -3.13507 D67 0.07417 -0.00024 -0.00059 -0.00420 -0.00479 0.06938 D68 3.08119 0.00035 -0.00020 0.00722 0.00702 3.08821 D69 -0.05624 0.00010 0.00136 0.00345 0.00481 -0.05143 D70 0.00199 -0.00012 -0.00002 -0.00239 -0.00241 -0.00041 D71 -3.10033 -0.00021 0.00516 0.00137 0.00653 -3.09380 D72 -0.00610 0.00019 0.00181 0.00203 0.00384 -0.00226 D73 3.12858 -0.00001 -0.00144 0.00158 0.00014 3.12872 D74 0.87969 0.00208 0.00008 0.00353 0.00361 0.88330 D75 2.94368 0.00247 0.00141 0.00168 0.00308 2.94676 D76 -1.18893 0.00135 0.00213 0.00354 0.00566 -1.18328 D77 2.97225 0.00037 -0.00066 0.00089 0.00025 2.97250 D78 -1.24694 0.00076 0.00068 -0.00096 -0.00029 -1.24722 D79 0.90363 -0.00037 0.00139 0.00090 0.00229 0.90592 D80 -1.19209 -0.00031 0.00130 0.00437 0.00569 -1.18640 D81 0.87191 0.00008 0.00264 0.00252 0.00516 0.87706 D82 3.02248 -0.00104 0.00335 0.00438 0.00773 3.03021 D83 0.68676 0.00014 0.00103 -0.00181 -0.00079 0.68597 D84 2.77903 -0.00080 0.00020 -0.00131 -0.00111 2.77792 D85 -1.36775 -0.00074 0.00121 -0.00151 -0.00031 -1.36806 D86 2.76647 0.00241 -0.00012 -0.00028 -0.00041 2.76606 D87 -1.42445 0.00147 -0.00095 0.00022 -0.00073 -1.42518 D88 0.71195 0.00152 0.00005 0.00002 0.00007 0.71203 D89 -1.38009 0.00087 0.00245 0.00018 0.00263 -1.37746 D90 0.71218 -0.00008 0.00162 0.00068 0.00231 0.71449 D91 2.84858 -0.00002 0.00262 0.00049 0.00311 2.85169 D92 -1.61960 0.00057 0.00695 0.00244 0.00939 -1.61021 D93 0.36823 -0.00039 0.00634 0.00203 0.00837 0.37661 D94 2.47288 0.00077 0.00642 0.00358 0.01000 2.48289 D95 2.56859 -0.00194 0.00525 0.00441 0.00966 2.57825 D96 -1.72676 -0.00289 0.00463 0.00400 0.00864 -1.71812 D97 0.37789 -0.00173 0.00472 0.00556 0.01027 0.38817 D98 0.43299 0.00010 0.00668 0.00382 0.01050 0.44349 D99 2.42082 -0.00085 0.00607 0.00341 0.00948 2.43030 D100 -1.75771 0.00031 0.00615 0.00497 0.01111 -1.74660 D101 1.42743 -0.00041 -0.00440 -0.00177 -0.00616 1.42127 D102 -0.68292 0.00012 -0.00335 -0.00218 -0.00553 -0.68845 D103 -2.81933 0.00006 -0.00400 -0.00251 -0.00652 -2.82585 D104 -0.62588 -0.00026 -0.00434 -0.00103 -0.00537 -0.63125 D105 -2.73623 0.00027 -0.00329 -0.00145 -0.00473 -2.74097 D106 1.41054 0.00021 -0.00394 -0.00178 -0.00572 1.40482 D107 -2.72102 -0.00072 -0.00494 -0.00254 -0.00748 -2.72850 D108 1.45181 -0.00018 -0.00389 -0.00295 -0.00684 1.44497 D109 -0.68460 -0.00025 -0.00455 -0.00328 -0.00783 -0.69243 D110 0.00275 0.00000 -0.00174 0.00187 0.00013 0.00288 D111 3.11014 0.00005 -0.00624 -0.00143 -0.00766 3.10248 D112 3.13666 -0.00024 0.00128 0.00251 0.00379 3.14045 D113 -0.03913 -0.00019 -0.00321 -0.00079 -0.00400 -0.04313 D114 0.00070 -0.00002 -0.00354 -0.00902 -0.01256 -0.01185 D115 -3.09842 -0.00012 0.00205 -0.00494 -0.00290 -3.10131 D116 3.13797 0.00023 -0.00516 -0.00510 -0.01025 3.12772 D117 0.03885 0.00014 0.00043 -0.00103 -0.00060 0.03825 Item Value Threshold Converged? Maximum Force 0.004264 0.002500 NO RMS Force 0.001091 0.001667 YES Maximum Displacement 0.098444 0.010000 NO RMS Displacement 0.026252 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.892070 0.000000 3 P 2.765991 5.326155 0.000000 4 O 1.599594 1.664314 4.085383 0.000000 5 O 1.631209 3.818439 1.657082 2.548199 0.000000 6 O 3.873090 1.597886 6.492273 2.425882 4.947135 7 O 1.579784 3.966777 3.253978 2.473022 2.568355 8 O 3.102427 1.607706 5.568372 2.578928 4.364177 9 O 3.333333 5.512900 1.587238 4.666458 2.556032 10 O 4.065884 6.288761 1.588319 5.087014 2.558683 11 O 8.643330 6.284274 11.250084 7.169998 9.667983 12 O 5.963535 4.268172 8.635104 4.680761 7.177463 13 O 1.496714 3.182091 3.176627 2.608139 2.557147 14 O 3.726763 1.468988 5.624947 2.634563 4.121054 15 O 3.048820 5.913268 1.485893 4.490933 2.552267 16 O 8.085497 8.307563 10.225065 8.068661 9.623859 17 N 4.258442 4.293570 6.637337 4.335316 5.878159 18 N 7.173218 6.014877 9.837549 6.249101 8.594121 19 N 5.277870 4.473285 7.946145 4.681772 6.849187 20 N 6.056713 6.202886 8.330819 6.066748 7.654826 21 N 8.408651 7.818082 10.902424 7.811224 9.893046 22 C 5.227325 2.645379 7.852219 3.834846 6.315969 23 C 7.203110 5.559376 9.903784 6.022137 8.504473 24 C 6.184311 3.908490 8.818363 4.734884 7.260023 25 C 7.592597 5.188590 10.266198 6.191612 8.724532 26 C 7.811037 5.747759 10.561350 6.588404 9.126114 27 C 5.108942 4.940469 7.579909 4.945145 6.733120 28 C 6.423030 5.610517 9.054038 5.747382 7.946470 29 C 7.145261 7.148360 9.448701 6.998734 8.714415 30 C 7.279599 6.831231 9.770887 6.812554 8.820504 31 C 8.315970 7.372478 10.902253 7.489345 9.738521 32 H 2.127188 4.832118 2.786684 3.321785 2.634591 33 H 2.692042 2.173354 4.890226 2.695132 3.888120 34 H 4.482220 6.780684 2.151632 5.438059 3.020741 35 H 2.914492 4.934390 2.133738 4.251584 2.625812 36 H 8.708423 6.244446 11.219990 7.171619 9.598981 37 H 3.569418 3.315639 6.080811 3.500582 5.172043 38 H 4.344625 4.930825 6.415546 4.768461 5.903985 39 H 4.618287 3.564748 7.351849 3.815330 6.125861 40 H 5.660139 2.830593 8.122694 4.233828 6.553679 41 H 5.408942 2.974057 8.090574 4.231279 6.660300 42 H 7.945530 6.343286 10.579129 6.709390 9.155131 43 H 6.363002 4.130009 8.848674 4.817500 7.237556 44 H 7.822898 5.207676 10.464858 6.444327 8.927558 45 H 8.892592 6.827264 11.644618 7.676439 10.214003 46 H 7.482301 5.467362 10.246016 6.392486 8.882765 47 H 9.150353 8.076667 11.729239 8.222071 10.510321 6 7 8 9 10 6 O 0.000000 7 O 4.443283 0.000000 8 O 2.501760 4.127199 0.000000 9 O 6.896444 4.214799 5.448947 0.000000 10 O 7.464886 4.559187 6.784696 2.451021 0.000000 11 O 4.832124 8.867800 6.843252 11.725054 12.108221 12 O 2.696179 5.911181 4.706410 9.232431 9.665111 13 O 4.382082 2.647328 2.677814 3.016104 4.609882 14 O 2.642635 5.028048 2.634991 5.654130 6.296109 15 O 6.844157 2.789927 6.010043 2.653821 2.637085 16 O 7.581768 7.234000 7.545781 10.659719 11.698647 17 N 4.257545 4.197404 3.150278 6.710289 8.149653 18 N 4.626200 6.771223 5.945955 10.418753 11.051084 19 N 3.585007 5.034930 3.933862 8.316458 9.309194 20 N 5.701317 5.472268 5.305496 8.625074 9.839143 21 N 6.598625 7.697951 7.501089 11.510718 12.215666 22 C 1.446803 5.819902 3.155355 8.122421 8.820673 23 C 4.026198 7.035362 5.755854 10.470461 10.999480 24 C 2.390268 6.474020 4.523736 9.284009 9.744503 25 C 3.784823 7.898050 5.553008 10.631255 11.226919 26 C 4.323613 7.902839 5.787479 10.933709 11.670515 27 C 4.451745 4.756442 4.069655 7.847409 9.054827 28 C 4.473919 5.977898 5.253043 9.548895 10.377339 29 C 6.383673 6.413269 6.426231 9.874154 10.909886 30 C 5.786013 6.626174 6.350181 10.286757 11.146728 31 C 5.994536 7.734516 7.261828 11.544027 12.130376 32 H 5.415831 0.990400 4.925863 3.868300 4.094527 33 H 3.343537 3.856019 0.988020 4.603577 6.164215 34 H 7.814730 4.686530 7.370945 3.310003 0.972422 35 H 6.331340 3.929438 4.654723 0.982228 3.300070 36 H 4.885829 9.039898 6.974714 11.693533 11.971904 37 H 3.448822 3.815588 2.148102 6.123599 7.536866 38 H 5.092852 4.172326 3.736372 6.421268 7.979786 39 H 2.587402 4.524432 3.281448 7.768108 8.636424 40 H 2.091871 6.463281 3.507804 8.295490 8.964334 41 H 2.074387 5.996945 2.885777 8.217312 9.191665 42 H 4.760514 7.693309 6.710094 11.250444 11.594127 43 H 2.688280 6.660916 5.073172 9.419803 9.621095 44 H 4.028764 8.318065 5.461487 10.677623 11.418076 45 H 5.404861 8.940782 6.834555 12.016225 12.756339 46 H 4.221452 7.641581 5.219262 10.490413 11.441208 47 H 6.610006 8.572779 8.099736 12.425266 12.892900 11 12 13 14 15 11 O 0.000000 12 O 3.157307 0.000000 13 O 9.135807 6.550763 0.000000 14 O 6.726586 5.280699 3.945722 0.000000 15 O 11.489374 8.643680 3.537852 6.515973 0.000000 16 O 8.857039 6.438835 8.065126 9.756279 9.424101 17 N 7.600153 4.899230 3.812392 5.652960 6.354641 18 N 4.329936 2.328500 7.576313 7.234164 9.547124 19 N 5.636302 2.929866 5.373510 5.858309 7.682526 20 N 7.908925 5.229764 5.889039 7.636488 7.728355 21 N 6.378504 4.526553 8.721192 9.156902 10.336757 22 C 3.736639 2.417431 5.518608 3.303850 8.237506 23 C 2.918007 1.433295 7.678328 6.581555 9.811043 24 C 2.464643 1.433359 6.689343 4.587196 9.062699 25 C 1.420333 2.393388 7.938700 5.750951 10.510358 26 C 2.368412 2.343250 8.070511 6.593709 10.615337 27 C 7.023923 4.288178 4.962832 6.364333 7.170487 28 C 5.369001 2.896753 6.664502 6.957777 8.685494 29 C 7.792263 5.295706 7.153229 8.588248 8.774649 30 C 6.489530 4.184976 7.469683 8.222627 9.221503 31 C 5.163826 3.611029 8.735823 8.613949 10.475028 32 H 9.849465 6.876964 2.992065 5.785145 1.957378 33 H 7.823427 5.584149 1.873617 2.995689 5.366343 34 H 12.340054 9.850386 5.228934 6.862046 2.731941 35 H 11.149282 8.658320 2.222668 5.187044 2.970175 36 H 0.970217 3.644071 9.249189 6.487005 11.564526 37 H 7.208003 4.570970 3.127290 4.650593 6.000076 38 H 8.600105 5.838802 3.742036 6.247450 6.002365 39 H 5.196950 2.328762 4.861313 4.941062 7.220579 40 H 3.921007 3.363186 5.901715 2.965699 8.684713 41 H 4.122525 2.760398 5.434858 3.770392 8.413925 42 H 2.745947 2.083225 8.552033 7.285094 10.464334 43 H 2.543265 2.061266 7.049403 4.591083 9.158164 44 H 2.086198 3.281146 8.009658 5.585892 10.823775 45 H 2.499332 3.303751 9.135223 7.628123 11.670761 46 H 3.314335 2.741506 7.552186 6.379162 10.297483 47 H 4.998652 4.028651 9.650642 9.238590 11.326635 16 17 18 19 20 16 O 0.000000 17 N 4.605136 0.000000 18 N 4.599314 4.801152 0.000000 19 N 4.095437 2.332194 2.481134 0.000000 20 N 2.298307 2.307343 4.084402 2.398937 0.000000 21 N 3.068950 5.457575 2.252859 3.583174 3.767110 22 C 7.795591 4.771334 4.346315 3.722195 6.030685 23 C 6.004842 5.403057 1.442740 3.140365 5.213083 24 C 7.657174 5.516321 3.545392 3.857624 6.253738 25 C 7.988477 6.310832 3.696872 4.491914 6.803935 26 C 6.715384 5.744433 2.536603 3.692049 5.788586 27 C 3.478293 1.369988 3.664140 1.402612 1.295315 28 C 3.592885 3.563511 1.374308 1.380062 2.724546 29 C 1.218901 3.631527 3.606301 2.877475 1.415851 30 C 2.385323 4.095537 2.214978 2.434392 2.420014 31 C 4.275124 5.743262 1.396364 3.549479 4.493833 32 H 7.686370 4.846579 7.638667 5.880320 6.026476 33 H 7.818438 3.262892 6.713296 4.540512 5.536261 34 H 11.828155 8.558853 11.200113 9.588231 10.089396 35 H 9.968915 5.878292 9.770138 7.580804 7.872011 36 H 9.670654 8.094971 5.146050 6.262742 8.601233 37 H 5.503171 1.009856 4.954311 2.522775 3.221297 38 H 4.657123 1.008867 5.637061 3.224078 2.473119 39 H 5.023074 2.573977 2.755067 1.014473 3.255676 40 H 8.859961 5.631517 5.359529 4.781139 7.048841 41 H 7.242775 4.150360 4.160417 3.222415 5.422903 42 H 6.597248 6.411248 2.053031 4.128246 6.071206 43 H 8.483831 6.340284 4.295369 4.751578 7.120023 44 H 8.571856 6.522714 4.549384 4.972862 7.241707 45 H 7.070229 6.632588 3.022576 4.544334 6.433330 46 H 6.250045 5.002860 2.692550 3.160728 5.148113 47 H 5.197645 6.784605 2.159072 4.539034 5.572830 21 22 23 24 25 21 N 0.000000 22 C 6.478725 0.000000 23 C 3.630423 3.467016 0.000000 24 C 5.793898 1.524817 2.346892 0.000000 25 C 5.852802 2.557310 2.367997 1.552187 0.000000 26 C 4.505585 3.294574 1.534733 2.394724 1.528902 27 C 4.093857 4.801506 4.514802 5.172583 5.837481 28 C 2.258184 4.431327 2.540321 4.083838 4.462001 29 C 2.595747 6.577849 4.954008 6.478482 6.861876 30 C 1.385765 5.801890 3.625172 5.423906 5.690848 31 C 1.303291 5.728429 2.532236 4.824492 4.786614 32 H 8.404722 6.797524 7.973511 7.462054 8.887274 33 H 8.107243 4.127613 6.637999 5.479000 6.538008 34 H 12.300727 9.210546 11.175637 10.012673 11.529508 35 H 10.855518 7.491427 9.847353 8.707308 9.993861 36 H 7.254257 3.820230 3.706711 2.685408 1.962157 37 H 5.981608 4.053174 5.293974 4.985550 5.896212 38 H 6.023871 5.716658 6.339697 6.492134 7.318106 39 H 4.289463 2.880622 2.985651 3.130310 4.037956 40 H 7.522739 1.095562 4.353970 2.165952 2.902079 41 H 6.145092 1.095786 3.503278 2.179155 2.750833 42 H 3.904763 4.230231 1.096425 2.869484 2.758917 43 H 6.520392 2.149310 3.045562 1.097430 2.197270 44 H 6.642650 2.615269 3.341568 2.212298 1.100040 45 H 4.642341 4.327761 2.206976 3.356153 2.184145 46 H 4.470867 3.206917 2.166743 2.809171 2.179377 47 H 2.130538 6.243162 2.813341 5.134779 4.921190 26 27 28 29 30 26 C 0.000000 27 C 5.016870 0.000000 28 C 3.352766 2.333595 0.000000 29 C 5.654695 2.380655 2.458346 0.000000 30 C 4.428642 2.726555 1.375251 1.470020 0.000000 31 C 3.502492 4.458279 2.192670 3.583287 2.136982 32 H 8.867591 5.452806 6.796070 6.977630 7.326938 33 H 6.729630 4.398962 5.899061 6.771053 6.883676 34 H 11.953530 9.359656 10.569635 11.078494 11.292781 35 H 10.238432 7.073870 8.855395 9.163112 9.596652 36 H 3.225476 7.637608 6.126813 8.575163 7.307070 37 H 5.569298 2.082959 3.885340 4.455081 4.681698 38 H 6.730251 2.017941 4.337592 3.881767 4.641252 39 H 3.575068 2.103466 2.056248 3.813457 3.281775 40 H 3.965701 5.799648 5.505627 7.641926 6.874316 41 H 3.089900 4.206985 4.042720 6.033469 5.363196 42 H 2.173810 5.470919 3.355833 5.644354 4.231081 43 H 3.274969 6.040515 4.934329 7.322887 6.241724 44 H 2.200831 6.219544 5.136231 7.432085 6.371081 45 H 1.091794 5.810801 3.982477 6.117025 4.830716 46 H 1.094784 4.356002 3.062188 5.167927 4.131259 47 H 3.719412 5.521902 3.221612 4.613093 3.194734 31 32 33 34 35 31 C 0.000000 32 H 8.530912 0.000000 33 H 7.981869 4.512082 0.000000 34 H 12.217987 4.145664 6.813307 0.000000 35 H 10.909003 3.735980 3.755736 4.124665 0.000000 36 H 6.040470 10.016881 7.944999 12.207047 11.163646 37 H 6.066019 4.558123 2.327198 7.994653 5.287912 38 H 6.464524 4.637951 3.590450 8.389996 5.592925 39 H 4.015126 5.445914 3.980658 8.920631 7.073160 40 H 6.721767 7.414049 4.431682 9.404512 7.695770 41 H 5.527629 6.956469 3.865512 9.639115 7.487790 42 H 2.642882 8.613689 7.592805 11.701224 10.682178 43 H 5.483176 7.628285 5.984516 9.831305 8.938227 44 H 5.661195 9.304485 6.443190 11.801694 10.003545 45 H 3.601840 9.896822 7.772426 13.027664 11.310964 46 H 3.727797 8.588888 6.126199 11.789018 9.732333 47 H 1.082311 9.378913 8.866232 12.945184 11.817909 36 37 38 39 40 36 H 0.000000 37 H 7.601220 0.000000 38 H 9.091087 1.730756 0.000000 39 H 5.703124 2.364687 3.512920 0.000000 40 H 3.763376 4.830677 6.541738 3.948892 0.000000 41 H 4.381219 3.509317 5.118372 2.576312 1.787476 42 H 3.526359 6.308199 7.321590 3.960044 5.010196 43 H 2.428127 5.746949 7.279710 3.946523 2.438178 44 H 2.340724 6.040191 7.525003 4.521046 2.634180 45 H 3.439311 6.541232 7.596109 4.566348 4.895979 46 H 4.079847 4.873068 5.979659 3.181672 3.923405 47 H 5.880361 7.051113 7.528197 4.894147 7.163938 41 42 43 44 45 41 H 0.000000 42 H 4.439943 0.000000 43 H 3.071311 3.240473 0.000000 44 H 2.633056 3.828427 2.828478 0.000000 45 H 4.101630 2.451631 4.101271 2.713369 0.000000 46 H 2.647130 3.062200 3.849995 2.449049 1.782874 47 H 6.147052 2.501894 5.664315 5.850913 3.573867 46 47 46 H 0.000000 47 H 4.187119 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.956545 0.145731 -0.161934 2 15 0 -1.135381 -1.939349 0.674649 3 15 0 -5.653761 0.577688 -0.596846 4 8 0 -1.888279 -1.002518 -0.476626 5 8 0 -4.365219 -0.456693 -0.721902 6 8 0 0.301103 -1.944686 -0.025154 7 8 0 -2.529614 1.282170 -1.172850 8 8 0 -0.918874 -0.936262 1.912251 9 8 0 -6.092221 0.460559 0.924127 10 8 0 -6.840287 -0.195613 -1.315815 11 8 0 4.687685 -3.850037 -0.715773 12 8 0 2.747440 -1.376187 -1.005781 13 8 0 -3.098281 0.488930 1.287990 14 8 0 -1.801246 -3.221345 0.941174 15 8 0 -5.249939 1.900578 -1.139770 16 8 0 3.581665 4.885404 0.241273 17 7 0 0.404047 1.918770 1.760846 18 7 0 4.180553 0.448981 -0.813796 19 7 0 2.195305 1.044161 0.550234 20 7 0 2.019524 3.390122 1.019775 21 7 0 5.068017 2.510274 -1.010911 22 6 0 1.426049 -2.597206 0.608844 23 6 0 4.121177 -0.991551 -0.867082 24 6 0 2.542458 -2.671423 -0.427106 25 6 0 3.899671 -3.096604 0.194566 26 6 0 4.601577 -1.750684 0.377240 27 6 0 1.563097 2.179309 1.078506 28 6 0 3.358234 1.319783 -0.139839 29 6 0 3.206100 3.728873 0.325570 30 6 0 3.904694 2.575996 -0.260773 31 6 0 5.203396 1.252030 -1.322458 32 1 0 -3.305051 1.869683 -1.358371 33 1 0 -1.761886 -0.487713 2.165861 34 1 0 -6.919294 0.047204 -2.254113 35 1 0 -5.308896 0.557502 1.508742 36 1 0 4.245241 -4.696126 -0.888103 37 1 0 -0.044715 1.015514 1.710357 38 1 0 -0.171984 2.724474 1.952793 39 1 0 1.642941 0.251549 0.240690 40 1 0 1.139775 -3.603092 0.935180 41 1 0 1.726633 -2.005222 1.480595 42 1 0 4.692453 -1.305736 -1.748604 43 1 0 2.244053 -3.362952 -1.225287 44 1 0 3.765499 -3.636871 1.143354 45 1 0 5.686775 -1.861735 0.422268 46 1 0 4.253142 -1.240825 1.281225 47 1 0 5.998324 0.821611 -1.917628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1923809 0.0684510 0.0551553 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4119.4640751754 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66559309 A.U. after 11 cycles Convg = 0.8274D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004733792 RMS 0.001048229 Step number 44 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 1.55D-01 DXMaxT set to 8.43D-01 Eigenvalues --- 0.00335 0.00379 0.00577 0.00594 0.00770 Eigenvalues --- 0.00790 0.01195 0.01472 0.01785 0.02018 Eigenvalues --- 0.02271 0.02339 0.02421 0.02627 0.02760 Eigenvalues --- 0.03022 0.03052 0.03080 0.03261 0.03552 Eigenvalues --- 0.03674 0.03770 0.04201 0.04507 0.04878 Eigenvalues --- 0.05015 0.05272 0.05323 0.05500 0.05604 Eigenvalues --- 0.05700 0.05768 0.05909 0.06062 0.06422 Eigenvalues --- 0.06815 0.07249 0.07550 0.07649 0.08478 Eigenvalues --- 0.09212 0.11392 0.11606 0.11972 0.12214 Eigenvalues --- 0.13655 0.13996 0.14489 0.14686 0.14939 Eigenvalues --- 0.15236 0.15704 0.15959 0.15974 0.16027 Eigenvalues --- 0.16127 0.16243 0.16583 0.16831 0.17022 Eigenvalues --- 0.17194 0.17994 0.18134 0.18581 0.20354 Eigenvalues --- 0.20624 0.20874 0.21306 0.22114 0.22978 Eigenvalues --- 0.23692 0.23853 0.24004 0.24238 0.24856 Eigenvalues --- 0.24941 0.25010 0.25049 0.25305 0.25733 Eigenvalues --- 0.27280 0.27582 0.28393 0.30662 0.33907 Eigenvalues --- 0.34059 0.34098 0.34275 0.34304 0.34382 Eigenvalues --- 0.34488 0.35304 0.37341 0.38631 0.39315 Eigenvalues --- 0.39820 0.40733 0.41692 0.44077 0.45162 Eigenvalues --- 0.48179 0.49616 0.51077 0.51681 0.54384 Eigenvalues --- 0.54822 0.56078 0.57749 0.59738 0.60934 Eigenvalues --- 0.61344 0.61822 0.63547 0.66567 0.67355 Eigenvalues --- 0.72567 0.75274 0.76710 0.77176 0.79296 Eigenvalues --- 0.83097 0.86287 0.92113 0.93831 0.95654 Eigenvalues --- 0.96204 0.98300 0.98937 0.99990 1.00800 Eigenvalues --- 1.03039 1.16537 1.23579 3.66899 28.50569 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.264 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.01391 0.37936 -0.48121 -0.10500 0.28030 DIIS coeff's: -0.29421 0.15270 0.05415 Cosine: 0.710 > 0.490 Length: 1.157 GDIIS step was calculated using 8 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.01367678 RMS(Int)= 0.00005477 Iteration 2 RMS(Cart)= 0.00010640 RMS(Int)= 0.00002314 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002314 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02279 -0.00127 -0.00083 -0.00064 -0.00147 3.02133 R2 3.08254 -0.00148 -0.00124 0.00085 -0.00039 3.08215 R3 2.98536 0.00019 -0.00096 -0.00058 -0.00154 2.98382 R4 2.82838 -0.00042 0.00009 -0.00034 -0.00024 2.82813 R5 3.14510 0.00075 0.00044 -0.00127 -0.00083 3.14427 R6 3.01957 0.00006 -0.00003 -0.00053 -0.00056 3.01901 R7 3.03812 0.00047 0.00094 -0.00002 0.00091 3.03904 R8 2.77598 0.00035 -0.00026 0.00011 -0.00016 2.77583 R9 3.13143 0.00115 0.00090 -0.00047 0.00043 3.13186 R10 2.99945 0.00027 0.00165 -0.00002 0.00163 3.00108 R11 3.00149 -0.00103 -0.00050 -0.00014 -0.00064 3.00085 R12 2.80793 0.00053 -0.00120 0.00063 -0.00057 2.80736 R13 2.73406 0.00163 0.00305 0.00071 0.00375 2.73781 R14 1.87158 0.00042 -0.00310 0.00061 -0.00248 1.86910 R15 1.86709 0.00069 -0.00038 -0.00085 -0.00122 1.86586 R16 1.85614 -0.00059 -0.00007 0.00029 0.00022 1.85637 R17 1.83761 0.00024 -0.00089 0.00019 -0.00071 1.83690 R18 2.68404 0.00004 0.00078 -0.00003 0.00076 2.68480 R19 1.83344 -0.00002 0.00005 -0.00001 0.00004 1.83348 R20 2.70854 0.00150 0.00142 -0.00049 0.00093 2.70947 R21 2.70866 0.00111 0.00042 -0.00020 0.00023 2.70888 R22 2.30339 0.00026 0.00002 0.00017 0.00019 2.30358 R23 2.58890 -0.00170 -0.00014 -0.00130 -0.00144 2.58746 R24 1.90835 -0.00004 -0.00026 -0.00028 -0.00054 1.90781 R25 1.90648 0.00017 -0.00033 -0.00018 -0.00051 1.90598 R26 2.72638 0.00048 -0.00092 0.00041 -0.00052 2.72587 R27 2.59707 0.00001 -0.00002 0.00021 0.00016 2.59723 R28 2.63875 0.00031 -0.00028 0.00031 0.00000 2.63875 R29 2.65055 0.00006 -0.00018 0.00022 0.00004 2.65059 R30 2.60794 -0.00069 0.00020 -0.00008 0.00011 2.60805 R31 1.91708 0.00018 -0.00009 0.00004 -0.00005 1.91702 R32 2.44779 0.00000 -0.00004 0.00026 0.00023 2.44802 R33 2.67557 -0.00099 -0.00002 -0.00068 -0.00069 2.67488 R34 2.61872 -0.00046 -0.00039 0.00005 -0.00031 2.61841 R35 2.46286 -0.00057 0.00010 -0.00007 0.00004 2.46290 R36 2.88149 0.00079 0.00015 -0.00089 -0.00073 2.88075 R37 2.07031 -0.00002 -0.00020 -0.00011 -0.00031 2.07000 R38 2.07074 -0.00002 -0.00043 0.00002 -0.00041 2.07032 R39 2.90022 -0.00002 -0.00020 0.00007 -0.00013 2.90010 R40 2.07194 0.00002 -0.00013 0.00003 -0.00010 2.07184 R41 2.93321 0.00006 -0.00149 0.00035 -0.00114 2.93206 R42 2.07384 -0.00003 -0.00001 0.00002 0.00001 2.07385 R43 2.88921 -0.00105 0.00012 -0.00020 -0.00008 2.88913 R44 2.07878 0.00001 -0.00008 0.00003 -0.00004 2.07873 R45 2.06319 0.00001 -0.00010 0.00008 -0.00002 2.06317 R46 2.06884 0.00001 0.00010 -0.00000 0.00010 2.06894 R47 2.59885 0.00044 0.00029 -0.00011 0.00019 2.59904 R48 2.77793 0.00002 -0.00064 0.00029 -0.00035 2.77759 R49 2.04527 0.00014 -0.00025 0.00012 -0.00013 2.04514 A1 1.81737 -0.00051 -0.00097 -0.00081 -0.00178 1.81560 A2 1.78239 0.00173 0.00233 0.00009 0.00241 1.78480 A3 2.00251 -0.00112 0.00123 0.00036 0.00159 2.00410 A4 1.85394 -0.00091 -0.00035 -0.00206 -0.00242 1.85153 A5 1.91289 0.00033 0.00026 0.00187 0.00213 1.91502 A6 2.07207 0.00039 -0.00240 0.00016 -0.00225 2.06982 A7 1.67660 0.00392 -0.00072 -0.00037 -0.00108 1.67552 A8 1.81545 0.00018 0.00082 0.00055 0.00136 1.81680 A9 1.99511 -0.00181 -0.00028 0.00067 0.00040 1.99551 A10 1.79072 0.00071 0.00045 -0.00055 -0.00009 1.79063 A11 2.07606 -0.00238 0.00018 0.00041 0.00060 2.07666 A12 2.05542 0.00031 -0.00040 -0.00068 -0.00108 2.05434 A13 1.81425 0.00028 0.00087 -0.00023 0.00064 1.81489 A14 1.81607 0.00015 -0.00094 0.00062 -0.00032 1.81575 A15 1.89319 -0.00040 -0.00053 -0.00027 -0.00080 1.89239 A16 1.76346 -0.00039 -0.00000 0.00091 0.00091 1.76437 A17 2.08392 0.00068 -0.00075 0.00185 0.00108 2.08501 A18 2.06132 -0.00030 0.00133 -0.00273 -0.00141 2.05990 A19 2.17741 0.00426 -0.00154 0.00202 0.00048 2.17790 A20 1.99882 0.00007 -0.00153 -0.00070 -0.00222 1.99660 A21 2.10434 -0.00382 -0.00113 -0.00101 -0.00214 2.10220 A22 1.91241 -0.00035 0.00159 -0.00170 -0.00011 1.91230 A23 1.94544 -0.00044 -0.00212 0.00084 -0.00128 1.94416 A24 1.92065 0.00111 -0.00091 0.00226 0.00135 1.92200 A25 1.95616 -0.00030 0.00060 -0.00138 -0.00078 1.95538 A26 1.90015 0.00001 -0.00023 0.00006 -0.00017 1.89998 A27 1.91824 -0.00049 -0.00048 -0.00002 -0.00050 1.91774 A28 2.11901 -0.00024 -0.00008 0.00329 0.00314 2.12214 A29 2.01079 0.00022 0.00031 0.00329 0.00353 2.01432 A30 2.06021 0.00033 0.00048 0.00424 0.00464 2.06484 A31 2.24740 0.00299 0.00030 0.00101 0.00153 2.24892 A32 2.20299 -0.00266 -0.00070 -0.00109 -0.00157 2.20141 A33 1.82610 -0.00033 0.00016 -0.00007 0.00018 1.82627 A34 1.98943 -0.00037 -0.00008 0.00019 0.00009 1.98952 A35 2.09650 0.00010 -0.00054 0.00094 0.00040 2.09690 A36 2.05136 0.00039 -0.00093 0.00173 0.00080 2.05216 A37 2.14264 -0.00036 0.00010 -0.00027 -0.00015 2.14249 A38 1.83629 -0.00018 0.00011 -0.00001 0.00010 1.83640 A39 1.86870 0.00473 -0.00288 0.00048 -0.00240 1.86630 A40 1.91925 -0.00232 -0.00104 -0.00014 -0.00119 1.91807 A41 1.89468 -0.00077 -0.00051 -0.00026 -0.00077 1.89391 A42 1.92730 -0.00278 0.00106 0.00012 0.00118 1.92848 A43 1.94545 0.00063 0.00219 -0.00069 0.00150 1.94695 A44 1.90787 0.00053 0.00104 0.00047 0.00151 1.90938 A45 1.88701 0.00229 -0.00084 0.00042 -0.00041 1.88659 A46 1.81907 0.00007 -0.00041 0.00019 -0.00022 1.81885 A47 1.92270 -0.00077 -0.00118 0.00044 -0.00075 1.92195 A48 2.03874 -0.00157 0.00154 -0.00055 0.00098 2.03972 A49 1.86959 -0.00069 0.00102 -0.00060 0.00042 1.87001 A50 1.92519 0.00074 -0.00035 0.00019 -0.00016 1.92503 A51 1.91241 0.00277 -0.00042 0.00003 -0.00040 1.91201 A52 1.85895 -0.00059 -0.00029 0.00025 -0.00004 1.85890 A53 1.89090 -0.00022 -0.00005 -0.00026 -0.00031 1.89059 A54 1.96213 -0.00107 0.00247 -0.00126 0.00121 1.96333 A55 1.90257 -0.00100 -0.00254 0.00116 -0.00138 1.90119 A56 1.93526 0.00022 0.00081 0.00008 0.00090 1.93616 A57 1.95382 -0.00014 -0.00025 0.00029 0.00004 1.95386 A58 1.86382 -0.00126 -0.00057 0.00021 -0.00036 1.86346 A59 1.93901 0.00023 -0.00040 -0.00005 -0.00045 1.93856 A60 1.78047 0.00108 0.00039 -0.00023 0.00016 1.78062 A61 1.95339 -0.00042 0.00080 -0.00008 0.00072 1.95411 A62 1.96633 0.00052 0.00002 -0.00012 -0.00010 1.96623 A63 1.76691 -0.00026 -0.00095 0.00028 -0.00067 1.76624 A64 1.97673 0.00000 0.00004 0.00011 0.00015 1.97688 A65 1.91717 0.00019 0.00050 -0.00004 0.00046 1.91763 A66 1.95164 -0.00067 -0.00000 -0.00013 -0.00013 1.95151 A67 1.94177 0.00082 0.00005 -0.00001 0.00004 1.94180 A68 1.90674 -0.00006 0.00030 -0.00018 0.00012 1.90686 A69 1.99875 -0.00083 -0.00001 -0.00016 -0.00017 1.99859 A70 2.09262 0.00002 0.00004 0.00007 0.00010 2.09273 A71 2.19028 0.00080 -0.00002 0.00020 0.00019 2.19046 A72 2.24321 0.00060 0.00025 0.00058 0.00086 2.24407 A73 1.87329 -0.00019 -0.00020 -0.00005 -0.00029 1.87300 A74 2.16667 -0.00041 -0.00006 -0.00052 -0.00057 2.16611 A75 2.11665 0.00023 -0.00022 0.00035 0.00012 2.11677 A76 2.17745 -0.00004 0.00001 -0.00044 -0.00044 2.17701 A77 1.98909 -0.00019 0.00021 0.00009 0.00032 1.98941 A78 1.91543 0.00025 0.00001 0.00014 0.00016 1.91559 A79 2.28109 -0.00077 -0.00005 -0.00054 -0.00059 2.28050 A80 2.08572 0.00053 -0.00006 0.00041 0.00036 2.08608 A81 1.97366 0.00046 -0.00010 -0.00001 -0.00015 1.97351 A82 2.10553 -0.00028 0.00026 -0.00017 0.00012 2.10565 A83 2.20394 -0.00018 -0.00018 0.00019 0.00004 2.20398 D1 -1.93137 -0.00096 -0.00337 0.00153 -0.00183 -1.93320 D2 2.42481 -0.00041 -0.00349 0.00399 0.00051 2.42532 D3 0.15936 -0.00152 -0.00301 0.00349 0.00047 0.15983 D4 -3.08643 -0.00078 -0.00016 -0.00687 -0.00704 -3.09348 D5 -1.21222 0.00060 0.00190 -0.00782 -0.00592 -1.21814 D6 1.04641 0.00068 -0.00120 -0.00782 -0.00901 1.03739 D7 2.72256 -0.00012 -0.00397 0.00146 -0.00251 2.72005 D8 0.82339 0.00008 -0.00367 0.00298 -0.00070 0.82269 D9 -1.33916 0.00013 -0.00201 0.00212 0.00011 -1.33906 D10 -2.44896 -0.00324 -0.00484 -0.00358 -0.00842 -2.45738 D11 -0.62277 -0.00135 -0.00442 -0.00416 -0.00858 -0.63135 D12 1.64211 -0.00207 -0.00449 -0.00414 -0.00862 1.63349 D13 3.08931 0.00144 0.00090 0.00349 0.00440 3.09372 D14 1.24166 0.00010 0.00019 0.00311 0.00329 1.24496 D15 -1.06226 0.00090 0.00016 0.00425 0.00440 -1.05786 D16 0.91218 -0.00212 0.00141 0.01287 0.01428 0.92647 D17 2.65112 0.00231 0.00099 0.01247 0.01347 2.66458 D18 -1.31592 -0.00007 0.00137 0.01199 0.01336 -1.30257 D19 -1.38489 0.00012 0.00887 0.00863 0.01748 -1.36741 D20 3.05872 0.00039 0.00887 0.00751 0.01639 3.07511 D21 0.84990 0.00088 0.00815 0.01055 0.01871 0.86861 D22 0.85799 0.00020 0.00491 -0.00345 0.00146 0.85944 D23 2.73701 0.00032 0.00414 -0.00255 0.00159 2.73860 D24 -1.25345 0.00007 0.00537 -0.00407 0.00131 -1.25214 D25 -1.63197 -0.00020 -0.00557 -0.00991 -0.01547 -1.64744 D26 2.77362 -0.00042 -0.00621 -0.01014 -0.01636 2.75727 D27 0.46700 -0.00077 -0.00616 -0.01143 -0.01759 0.44941 D28 2.94130 -0.00394 0.00322 -0.00080 0.00242 2.94372 D29 0.84695 -0.00211 0.00425 -0.00115 0.00310 0.85004 D30 -1.23953 -0.00092 0.00391 -0.00149 0.00242 -1.23710 D31 -1.15828 0.00032 -0.00046 0.00107 0.00061 -1.15768 D32 -3.09301 -0.00020 -0.00050 0.00109 0.00060 -3.09241 D33 1.03969 -0.00016 0.00010 0.00114 0.00124 1.04093 D34 -2.64891 -0.00004 -0.00175 0.00068 -0.00107 -2.64997 D35 -0.46852 -0.00063 -0.00062 0.00037 -0.00025 -0.46877 D36 1.59663 -0.00010 -0.00184 0.00091 -0.00093 1.59570 D37 2.18266 0.00066 0.00168 -0.00137 0.00032 2.18298 D38 0.05609 0.00073 -0.00088 -0.00001 -0.00088 0.05520 D39 -2.02672 0.00091 -0.00165 -0.00010 -0.00176 -2.02848 D40 -0.21447 0.00049 0.00255 0.01929 0.02185 -0.19262 D41 2.98336 0.00055 0.00234 0.01721 0.01957 3.00293 D42 -2.89660 -0.00031 0.00042 -0.00685 -0.00645 -2.90305 D43 0.30123 -0.00025 0.00021 -0.00893 -0.00873 0.29250 D44 0.73304 0.00088 -0.00446 -0.00351 -0.00796 0.72508 D45 -1.31018 0.00010 -0.00428 -0.00372 -0.00800 -1.31817 D46 2.80479 0.00081 -0.00574 -0.00309 -0.00883 2.79595 D47 -2.55225 0.00079 -0.00143 -0.00512 -0.00655 -2.55880 D48 1.68772 0.00001 -0.00125 -0.00533 -0.00659 1.68113 D49 -0.48051 0.00072 -0.00271 -0.00470 -0.00742 -0.48793 D50 -0.11941 0.00004 0.00173 -0.00265 -0.00093 -0.12034 D51 3.01792 -0.00023 0.00264 -0.00087 0.00176 3.01969 D52 -3.14132 0.00033 -0.00073 -0.00122 -0.00196 3.13991 D53 -0.00398 0.00007 0.00018 0.00056 0.00074 -0.00325 D54 -3.02193 -0.00029 -0.00310 0.00110 -0.00201 -3.02394 D55 0.12961 -0.00021 -0.00264 0.00069 -0.00196 0.12765 D56 0.00401 -0.00007 -0.00066 -0.00009 -0.00075 0.00326 D57 -3.12764 0.00000 -0.00020 -0.00050 -0.00069 -3.12833 D58 3.13677 0.00026 -0.00175 -0.00072 -0.00247 3.13430 D59 -0.06471 0.00015 -0.00152 0.00149 -0.00004 -0.06475 D60 0.56295 -0.00009 0.00131 -0.00630 -0.00499 0.55797 D61 -2.63853 -0.00019 0.00154 -0.00409 -0.00256 -2.64108 D62 -3.09520 -0.00033 0.00484 0.00063 0.00548 -3.08973 D63 0.05130 -0.00002 0.00379 -0.00142 0.00237 0.05367 D64 -0.50581 -0.00008 0.00199 0.00580 0.00780 -0.49802 D65 2.64069 0.00022 0.00094 0.00375 0.00469 2.64538 D66 -3.13507 -0.00032 -0.00408 0.00115 -0.00293 -3.13800 D67 0.06938 -0.00019 -0.00431 -0.00116 -0.00547 0.06391 D68 3.08821 0.00025 0.00698 0.00115 0.00813 3.09634 D69 -0.05143 0.00007 0.00731 0.00058 0.00789 -0.04354 D70 -0.00041 -0.00000 -0.00069 0.00076 0.00007 -0.00035 D71 -3.09380 -0.00022 0.00116 0.00054 0.00170 -3.09211 D72 -0.00226 0.00005 0.00083 -0.00040 0.00043 -0.00183 D73 3.12872 -0.00003 0.00034 0.00003 0.00037 3.12909 D74 0.88330 0.00197 0.00482 -0.00190 0.00292 0.88622 D75 2.94676 0.00239 0.00571 -0.00236 0.00335 2.95012 D76 -1.18328 0.00122 0.00663 -0.00228 0.00434 -1.17894 D77 2.97250 0.00046 0.00241 -0.00171 0.00070 2.97320 D78 -1.24722 0.00087 0.00331 -0.00217 0.00114 -1.24608 D79 0.90592 -0.00030 0.00422 -0.00209 0.00213 0.90805 D80 -1.18640 -0.00037 0.00596 -0.00149 0.00448 -1.18192 D81 0.87706 0.00005 0.00686 -0.00195 0.00491 0.88198 D82 3.03021 -0.00112 0.00777 -0.00187 0.00590 3.03611 D83 0.68597 0.00030 0.00157 -0.00043 0.00114 0.68711 D84 2.77792 -0.00065 0.00101 -0.00036 0.00065 2.77856 D85 -1.36806 -0.00058 0.00180 -0.00054 0.00125 -1.36681 D86 2.76606 0.00233 0.00110 -0.00008 0.00102 2.76708 D87 -1.42518 0.00138 0.00054 -0.00001 0.00053 -1.42465 D88 0.71203 0.00145 0.00133 -0.00019 0.00114 0.71316 D89 -1.37746 0.00081 0.00336 -0.00115 0.00221 -1.37525 D90 0.71449 -0.00014 0.00280 -0.00108 0.00172 0.71621 D91 2.85169 -0.00007 0.00359 -0.00126 0.00232 2.85402 D92 -1.61021 0.00058 0.00256 -0.00058 0.00198 -1.60823 D93 0.37661 -0.00035 0.00201 -0.00035 0.00167 0.37827 D94 2.48289 0.00071 0.00266 -0.00067 0.00199 2.48488 D95 2.57825 -0.00182 0.00183 -0.00004 0.00179 2.58005 D96 -1.71812 -0.00274 0.00128 0.00019 0.00148 -1.71664 D97 0.38817 -0.00169 0.00193 -0.00013 0.00180 0.38997 D98 0.44349 0.00008 0.00277 -0.00070 0.00206 0.44555 D99 2.43030 -0.00084 0.00222 -0.00047 0.00175 2.43205 D100 -1.74660 0.00021 0.00287 -0.00080 0.00207 -1.74453 D101 1.42127 -0.00034 -0.00273 0.00090 -0.00183 1.41944 D102 -0.68845 0.00011 -0.00222 0.00067 -0.00155 -0.69000 D103 -2.82585 0.00008 -0.00264 0.00100 -0.00164 -2.82749 D104 -0.63125 -0.00018 -0.00240 0.00061 -0.00180 -0.63305 D105 -2.74097 0.00028 -0.00189 0.00037 -0.00152 -2.74249 D106 1.40482 0.00025 -0.00232 0.00070 -0.00162 1.40321 D107 -2.72850 -0.00059 -0.00361 0.00091 -0.00270 -2.73120 D108 1.44497 -0.00014 -0.00309 0.00067 -0.00242 1.44254 D109 -0.69243 -0.00017 -0.00352 0.00100 -0.00252 -0.69495 D110 0.00288 -0.00004 0.00030 -0.00083 -0.00052 0.00235 D111 3.10248 0.00010 -0.00131 -0.00067 -0.00198 3.10051 D112 3.14045 -0.00029 0.00118 0.00085 0.00202 -3.14071 D113 -0.04313 -0.00014 -0.00043 0.00101 0.00057 -0.04256 D114 -0.01185 0.00015 -0.00663 -0.00084 -0.00746 -0.01931 D115 -3.10131 -0.00007 -0.00462 -0.00107 -0.00569 -3.10700 D116 3.12772 0.00034 -0.00698 -0.00025 -0.00721 3.12051 D117 0.03825 0.00012 -0.00497 -0.00047 -0.00544 0.03281 Item Value Threshold Converged? Maximum Force 0.004734 0.002500 NO RMS Force 0.001048 0.001667 YES Maximum Displacement 0.054107 0.010000 NO RMS Displacement 0.013720 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891359 0.000000 3 P 2.764031 5.321811 0.000000 4 O 1.598817 1.663875 4.082592 0.000000 5 O 1.631003 3.816780 1.657308 2.545661 0.000000 6 O 3.873772 1.597591 6.488219 2.424153 4.942298 7 O 1.578969 3.967710 3.252255 2.474194 2.565214 8 O 3.107620 1.608189 5.572910 2.580321 4.372115 9 O 3.320626 5.498507 1.588103 4.654474 2.557519 10 O 4.064901 6.281911 1.587982 5.085596 2.558282 11 O 8.643066 6.283593 11.242330 7.166011 9.657316 12 O 5.966665 4.266170 8.635291 4.680090 7.173971 13 O 1.496584 3.183855 3.171156 2.608691 2.558787 14 O 3.722392 1.468906 5.614641 2.634457 4.116157 15 O 3.054768 5.917259 1.485593 4.494089 2.551487 16 O 8.109964 8.311312 10.260792 8.081220 9.649381 17 N 4.255829 4.289235 6.638048 4.326343 5.876874 18 N 7.184971 6.014402 9.850199 6.253759 8.600682 19 N 5.285481 4.470928 7.954849 4.681732 6.853664 20 N 6.068893 6.202700 8.349199 6.069234 7.666874 21 N 8.427180 7.819436 10.926610 7.820470 9.908608 22 C 5.230657 2.645201 7.849780 3.834778 6.312762 23 C 7.210297 5.558444 9.908852 6.023756 8.504714 24 C 6.185127 3.907032 8.813475 4.732409 7.252761 25 C 7.596410 5.188266 10.263787 6.190481 8.719288 26 C 7.819802 5.747230 10.566659 6.590403 9.127203 27 C 5.116745 4.938851 7.591120 4.944415 6.739905 28 C 6.436061 5.609923 9.069374 5.752166 7.955756 29 C 7.164395 7.149989 9.475701 7.007133 8.733045 30 C 7.297156 6.832090 9.793824 6.820508 8.835650 31 C 8.331799 7.373385 10.921237 7.497200 9.749869 32 H 2.125439 4.831109 2.784834 3.320861 2.630012 33 H 2.705202 2.172452 4.901741 2.702015 3.904240 34 H 4.491404 6.787340 2.150535 5.450214 3.027031 35 H 2.899075 4.920371 2.135529 4.237771 2.629294 36 H 8.704878 6.243695 11.207224 7.165486 9.584111 37 H 3.572659 3.313259 6.085758 3.497226 5.176378 38 H 4.346272 4.929312 6.422215 4.763571 5.908489 39 H 4.625204 3.563577 7.358120 3.815459 6.128672 40 H 5.659667 2.829911 8.114546 4.231122 6.545994 41 H 5.414353 2.971749 8.091543 4.231420 6.660463 42 H 7.949014 6.341066 10.579839 6.708169 9.150675 43 H 6.355946 4.125797 8.834378 4.809018 7.221166 44 H 7.829876 5.209915 10.464787 6.445709 8.925324 45 H 8.901681 6.826731 11.650354 7.678339 10.215008 46 H 7.494662 5.466782 10.255950 6.396592 8.888464 47 H 9.166088 8.077865 11.747789 8.230335 10.521019 6 7 8 9 10 6 O 0.000000 7 O 4.447538 0.000000 8 O 2.501820 4.129362 0.000000 9 O 6.882824 4.201338 5.441409 0.000000 10 O 7.458879 4.564115 6.785694 2.452347 0.000000 11 O 4.831276 8.872579 6.844730 11.709969 12.095836 12 O 2.695104 5.920431 4.700625 9.221147 9.665721 13 O 4.388094 2.644745 2.688558 2.995002 4.601085 14 O 2.642772 5.026820 2.634486 5.635120 6.281326 15 O 6.849242 2.794098 6.024429 2.655158 2.635425 16 O 7.586464 7.265131 7.542956 10.677472 11.738582 17 N 4.256165 4.188513 3.147849 6.699584 8.149398 18 N 4.627347 6.790752 5.940107 10.416787 11.065269 19 N 3.585375 5.045792 3.927738 8.311049 9.317989 20 N 5.703015 5.485171 5.302371 8.628750 9.858810 21 N 6.601343 7.725461 7.495502 11.517975 12.243596 22 C 1.448788 5.827796 3.156556 8.109957 8.813856 23 C 4.026574 7.049479 5.751566 10.463147 11.004417 24 C 2.389405 6.480251 4.522180 9.269771 9.736870 25 C 3.785275 7.907512 5.554851 10.619620 11.219538 26 C 4.324775 7.918423 5.786687 10.927075 11.672311 27 C 4.452537 4.764010 4.065823 7.844741 9.066220 28 C 4.475309 5.997554 5.247015 9.548853 10.394095 29 C 6.386767 6.437976 6.422228 9.884315 10.939755 30 C 5.788525 6.651219 6.344742 10.292989 11.172429 31 C 5.996774 7.759482 7.256223 11.547156 12.152370 32 H 5.418122 0.989087 4.928387 3.856102 4.100111 33 H 3.345160 3.866400 0.987373 4.599926 6.170387 34 H 7.823475 4.702352 7.382784 3.308099 0.972048 35 H 6.317345 3.909855 4.646682 0.982346 3.302020 36 H 4.884273 9.040702 6.977325 11.675307 11.953533 37 H 3.449873 3.815485 2.145075 6.115175 7.540115 38 H 5.093784 4.165983 3.736816 6.416167 7.985825 39 H 2.588132 4.534332 3.277616 7.761490 8.642522 40 H 2.092629 6.467102 3.511249 8.279135 8.949696 41 H 2.075385 6.006698 2.884851 8.206549 9.187507 42 H 4.758976 7.703560 6.704892 11.239997 11.595406 43 H 2.683387 6.658762 5.069531 9.398581 9.604495 44 H 4.031763 8.330345 5.468579 10.668835 11.410610 45 H 5.405921 8.956981 6.834117 12.010090 12.758208 46 H 4.223256 7.661039 5.218703 10.487071 11.446721 47 H 6.612290 8.598301 8.094247 12.428192 12.914811 11 12 13 14 15 11 O 0.000000 12 O 3.156046 0.000000 13 O 9.144751 6.558884 0.000000 14 O 6.726007 5.280070 3.940337 0.000000 15 O 11.492022 8.654084 3.544812 6.513223 0.000000 16 O 8.856925 6.438227 8.092159 9.758612 9.476974 17 N 7.609893 4.894688 3.821468 5.648693 6.367051 18 N 4.327726 2.328327 7.592458 7.233284 9.573132 19 N 5.642094 2.927243 5.387769 5.855484 7.704640 20 N 7.914798 5.227037 5.908141 7.635410 7.761359 21 N 6.374928 4.526763 8.742578 9.157434 10.376131 22 C 3.737453 2.416867 5.528260 3.301366 8.246307 23 C 2.915903 1.433789 7.691265 6.580524 9.828159 24 C 2.464491 1.433478 6.696869 4.585971 9.068108 25 C 1.420733 2.392946 7.951063 5.748661 10.520122 26 C 2.368378 2.343381 8.086875 6.590507 10.634687 27 C 7.031001 4.285028 4.978721 6.362106 7.195292 28 C 5.369947 2.895137 6.682175 6.956413 8.715059 29 C 7.793838 5.294235 7.176379 8.588666 8.817724 30 C 6.489110 4.184052 7.490856 8.222462 9.259845 31 C 5.158626 3.611953 8.754905 8.614322 10.508122 32 H 9.852545 6.885611 2.988472 5.780741 1.961610 33 H 7.824979 5.583123 1.890901 2.988640 5.389749 34 H 12.343200 9.867376 5.227692 6.861171 2.725631 35 H 11.135523 8.644208 2.198320 5.171106 2.972304 36 H 0.970237 3.642388 9.255364 6.487138 11.560969 37 H 7.215998 4.568745 3.139553 4.647268 6.017410 38 H 8.609793 5.836077 3.754390 6.245296 6.020795 39 H 5.200307 2.325250 4.875050 4.939820 7.238847 40 H 3.923519 3.363214 5.908008 2.961848 8.687424 41 H 4.126829 2.758782 5.447181 3.764145 8.428151 42 H 2.741585 2.083085 8.561593 7.283863 10.475725 43 H 2.544325 2.061144 7.049347 4.589635 9.151840 44 H 2.086211 3.281616 8.026174 5.583859 10.836957 45 H 2.499483 3.304117 9.152409 7.624682 11.691076 46 H 3.314692 2.741274 7.572125 6.374016 10.323283 47 H 4.990372 4.030552 9.669317 9.239470 11.358851 16 17 18 19 20 16 O 0.000000 17 N 4.604634 0.000000 18 N 4.598919 4.800854 0.000000 19 N 4.095404 2.331449 2.481782 0.000000 20 N 2.298146 2.306851 4.084718 2.399179 0.000000 21 N 3.067700 5.456332 2.252763 3.583090 3.766491 22 C 7.799133 4.779556 4.346213 3.726805 6.036613 23 C 6.004783 5.405439 1.442466 3.142986 5.215053 24 C 7.658691 5.519901 3.545329 3.860402 6.256563 25 C 7.991800 6.325023 3.696582 4.501129 6.813959 26 C 6.719248 5.760096 2.537080 3.703328 5.800675 27 C 3.478332 1.369226 3.664478 1.402633 1.295438 28 C 3.593025 3.562827 1.374393 1.380123 2.724974 29 C 1.219000 3.630542 3.606184 2.877270 1.415486 30 C 2.384969 4.094422 2.214891 2.434168 2.419804 31 C 4.274220 5.742580 1.396365 3.549905 4.493716 32 H 7.726068 4.841656 7.660341 5.893637 6.045252 33 H 7.826846 3.267216 6.714882 4.542110 5.542630 34 H 11.881040 8.566826 11.230648 9.610324 10.119488 35 H 9.977034 5.864000 9.762910 7.570745 7.869083 36 H 9.670275 8.103626 5.143636 6.267568 8.606084 37 H 5.505206 1.009571 4.955100 2.522723 3.222580 38 H 4.659707 1.008599 5.638571 3.225115 2.474671 39 H 5.025159 2.572587 2.755403 1.014446 3.256387 40 H 8.863542 5.641478 5.359512 4.786212 7.055608 41 H 7.245672 4.164498 4.159474 3.229188 5.431488 42 H 6.595907 6.409949 2.053067 4.128410 6.070223 43 H 8.483329 6.337050 4.295268 4.750256 7.118034 44 H 8.578894 6.546134 4.550247 4.987232 7.258399 45 H 7.074100 6.650299 3.023055 4.556276 6.447120 46 H 6.257380 5.025801 2.694233 3.177252 5.166453 47 H 5.196465 6.783928 2.159083 4.539522 5.572571 21 22 23 24 25 21 N 0.000000 22 C 6.479108 0.000000 23 C 3.629656 3.466742 0.000000 24 C 5.793879 1.524429 2.346984 0.000000 25 C 5.851772 2.557515 2.367260 1.551581 0.000000 26 C 4.504894 3.293939 1.534665 2.394371 1.528862 27 C 4.093346 4.807976 4.517200 5.175773 5.848667 28 C 2.258261 4.433000 2.541077 4.084693 4.465620 29 C 2.595082 6.581402 4.954575 6.480038 6.866915 30 C 1.385601 5.803633 3.625285 5.424635 5.693271 31 C 1.303313 5.727888 2.530981 4.824040 4.783553 32 H 8.437290 6.803772 7.988121 7.466660 8.895685 33 H 8.111187 4.128048 6.638823 5.478679 6.540097 34 H 12.344913 9.218699 11.197035 10.020869 11.537629 35 H 10.854919 7.479721 9.836861 8.692949 9.983105 36 H 7.250607 3.821355 3.704496 2.684985 1.962415 37 H 5.982243 4.060520 5.296567 4.989222 5.907314 38 H 6.024950 5.725644 6.343162 6.496538 7.332202 39 H 4.290240 2.885733 2.986967 3.132178 4.045033 40 H 7.522908 1.095397 4.354061 2.166338 2.902877 41 H 6.144111 1.095567 3.503052 2.179718 2.754796 42 H 3.904373 4.229067 1.096371 2.868552 2.756763 43 H 6.520390 2.147957 3.046240 1.097433 2.197392 44 H 6.642788 2.617117 3.341383 2.212258 1.100017 45 H 4.640976 4.327106 2.207012 3.355941 2.184008 46 H 4.471875 3.205340 2.167057 2.808093 2.179406 47 H 2.130516 6.241667 2.811436 5.133788 4.915015 26 27 28 29 30 26 C 0.000000 27 C 5.030034 0.000000 28 C 3.358074 2.333731 0.000000 29 C 5.661043 2.380338 2.458526 0.000000 30 C 4.432198 2.726188 1.375351 1.469836 0.000000 31 C 3.499147 4.458280 2.192889 3.582925 2.136951 32 H 8.883670 5.464532 6.818808 7.009037 7.357008 33 H 6.731651 4.403674 5.901533 6.777458 6.887917 34 H 11.971210 9.381877 10.601366 11.121247 11.333343 35 H 10.230598 7.065975 8.849491 9.165113 9.595413 36 H 3.225413 7.643641 6.127159 8.576155 7.306228 37 H 5.580604 2.083804 3.885864 4.456290 4.682375 38 H 6.745824 2.019233 4.339122 3.883548 4.642670 39 H 3.583606 2.103695 2.056761 3.814741 3.282690 40 H 3.965156 5.806999 5.507458 7.645717 6.876076 41 H 3.091385 4.216931 4.044266 6.037287 5.364359 42 H 2.173590 5.470213 3.355405 5.643237 4.230404 43 H 3.275586 6.038431 4.933303 7.321712 6.240972 44 H 2.200707 6.237738 5.142809 7.441441 6.376277 45 H 1.091782 5.825414 3.988196 6.124104 4.834567 46 H 1.094836 4.375686 3.070637 5.178463 4.137757 47 H 3.712133 5.521867 3.221779 4.612577 3.194623 31 32 33 34 35 31 C 0.000000 32 H 8.559367 0.000000 33 H 7.984673 4.523217 0.000000 34 H 12.257002 4.159609 6.829473 0.000000 35 H 10.905461 3.717805 3.751344 4.124726 0.000000 36 H 6.035492 10.015106 7.946393 12.203738 11.148016 37 H 6.066889 4.560819 2.330927 8.007664 5.275987 38 H 6.465888 4.636365 3.598581 8.402461 5.583442 39 H 4.015825 5.456919 3.984152 8.940389 7.062783 40 H 6.720987 7.415487 4.430843 9.404435 7.682326 41 H 5.525556 6.965668 3.864184 9.649293 7.477405 42 H 2.642933 8.624075 7.592492 11.719267 10.668690 43 H 5.483700 7.623485 5.981201 9.830559 8.917707 44 H 5.658355 9.315705 6.448556 11.809040 9.997177 45 H 3.597198 9.913865 7.774655 13.045557 11.303750 46 H 3.725485 8.609627 6.128673 11.809925 9.727677 47 H 1.082241 9.407674 8.868727 12.984964 11.814250 36 37 38 39 40 36 H 0.000000 37 H 7.608664 0.000000 38 H 9.099680 1.732685 0.000000 39 H 5.705577 2.365881 3.513966 0.000000 40 H 3.766756 4.838909 6.552152 3.953939 0.000000 41 H 4.386154 3.519798 5.132168 2.583744 1.788120 42 H 3.521609 6.308216 7.321322 3.958461 5.009565 43 H 2.428360 5.745291 7.277347 3.943676 2.438278 44 H 2.341003 6.058508 7.547998 4.533150 2.635837 45 H 3.439431 6.553607 7.613692 4.574901 4.895430 46 H 4.080196 4.888775 6.001977 3.194634 3.921318 47 H 5.872799 7.052018 7.529449 4.894783 7.162008 41 42 43 44 45 41 H 0.000000 42 H 4.439409 0.000000 43 H 3.071050 3.240345 0.000000 44 H 2.640545 3.826351 2.828312 0.000000 45 H 4.103402 2.451996 4.102430 2.712229 0.000000 46 H 2.647382 3.062532 3.849505 2.449643 1.782985 47 H 6.143637 2.502528 5.665631 5.843623 3.563538 46 47 46 H 0.000000 47 H 4.180490 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.962404 0.152971 -0.162174 2 15 0 -1.138363 -1.924651 0.684179 3 15 0 -5.659249 0.572786 -0.598814 4 8 0 -1.890998 -0.992923 -0.470768 5 8 0 -4.366097 -0.455780 -0.727188 6 8 0 0.295377 -1.938172 -0.020451 7 8 0 -2.539400 1.288865 -1.174080 8 8 0 -0.914112 -0.915680 1.916235 9 8 0 -6.083119 0.467728 0.928067 10 8 0 -6.847474 -0.213025 -1.300462 11 8 0 4.670087 -3.863291 -0.725477 12 8 0 2.742960 -1.379098 -1.000431 13 8 0 -3.109739 0.502042 1.285655 14 8 0 -1.807416 -3.202673 0.961149 15 8 0 -5.267658 1.891668 -1.159344 16 8 0 3.616929 4.877484 0.241392 17 7 0 0.403226 1.937528 1.735187 18 7 0 4.187767 0.436663 -0.808993 19 7 0 2.198784 1.047378 0.543861 20 7 0 2.033057 3.396459 1.002567 21 7 0 5.089932 2.491728 -1.003282 22 6 0 1.419194 -2.596295 0.614290 23 6 0 4.119876 -1.003139 -0.864382 24 6 0 2.532248 -2.674718 -0.424385 25 6 0 3.888643 -3.109536 0.190864 26 6 0 4.598514 -1.768300 0.376840 27 6 0 1.569413 2.188342 1.062969 28 6 0 3.368147 1.313347 -0.139213 29 6 0 3.229508 3.724432 0.320996 30 6 0 3.923612 2.565834 -0.258905 31 6 0 5.218632 1.232323 -1.313055 32 1 0 -3.316764 1.870504 -1.363008 33 1 0 -1.757249 -0.473175 2.177412 34 1 0 -6.944494 0.032115 -2.236075 35 1 0 -5.295796 0.575576 1.505557 36 1 0 4.222292 -4.706044 -0.900424 37 1 0 -0.043258 1.032728 1.700218 38 1 0 -0.168709 2.746023 1.926232 39 1 0 1.644514 0.255604 0.235673 40 1 0 1.127516 -3.600522 0.940400 41 1 0 1.722306 -2.004620 1.485100 42 1 0 4.686323 -1.319629 -1.748125 43 1 0 2.225862 -3.361830 -1.223362 44 1 0 3.755425 -3.653330 1.137742 45 1 0 5.683120 -1.885804 0.419391 46 1 0 4.254635 -1.259511 1.283233 47 1 0 6.013710 0.796143 -1.903684 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1927089 0.0682944 0.0550615 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4118.8369001909 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66569093 A.U. after 11 cycles Convg = 0.4058D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005129722 RMS 0.001036056 Step number 45 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 7.08D-02 DXMaxT set to 8.43D-01 Eigenvalues --- 0.00346 0.00370 0.00480 0.00591 0.00760 Eigenvalues --- 0.00847 0.01115 0.01334 0.01722 0.01901 Eigenvalues --- 0.02268 0.02337 0.02445 0.02607 0.02755 Eigenvalues --- 0.02901 0.03040 0.03058 0.03221 0.03569 Eigenvalues --- 0.03652 0.03757 0.04181 0.04497 0.04875 Eigenvalues --- 0.05010 0.05060 0.05273 0.05505 0.05604 Eigenvalues --- 0.05674 0.05790 0.05913 0.06074 0.06418 Eigenvalues --- 0.06811 0.07235 0.07503 0.07746 0.08447 Eigenvalues --- 0.09200 0.11343 0.11606 0.11845 0.12172 Eigenvalues --- 0.13613 0.14005 0.14509 0.14676 0.14958 Eigenvalues --- 0.15176 0.15649 0.15818 0.15976 0.16008 Eigenvalues --- 0.16036 0.16211 0.16285 0.16768 0.16863 Eigenvalues --- 0.17141 0.17923 0.18282 0.18590 0.20074 Eigenvalues --- 0.20699 0.20851 0.21191 0.21900 0.22919 Eigenvalues --- 0.23724 0.23802 0.23939 0.24314 0.24908 Eigenvalues --- 0.24937 0.25014 0.25051 0.25400 0.26011 Eigenvalues --- 0.27384 0.27585 0.28416 0.30274 0.33912 Eigenvalues --- 0.34066 0.34212 0.34275 0.34305 0.34384 Eigenvalues --- 0.34488 0.35452 0.37339 0.38656 0.39581 Eigenvalues --- 0.40571 0.41572 0.42832 0.44076 0.45852 Eigenvalues --- 0.48286 0.49206 0.51079 0.51719 0.54302 Eigenvalues --- 0.54990 0.56088 0.57747 0.59616 0.60949 Eigenvalues --- 0.61336 0.61846 0.63848 0.66624 0.67593 Eigenvalues --- 0.72341 0.75577 0.76826 0.76919 0.79461 Eigenvalues --- 0.83682 0.85935 0.91982 0.93821 0.95634 Eigenvalues --- 0.97529 0.98330 0.99890 1.00278 1.01530 Eigenvalues --- 1.05115 1.21416 1.23712 3.66849 26.84328 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.882 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.37499 -1.37499 Cosine: 0.882 > 0.500 Length: 1.133 GDIIS step was calculated using 2 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.03861842 RMS(Int)= 0.00035721 Iteration 2 RMS(Cart)= 0.00074679 RMS(Int)= 0.00012478 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012478 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02133 -0.00104 -0.00202 -0.00036 -0.00238 3.01895 R2 3.08215 -0.00131 -0.00053 -0.00226 -0.00279 3.07936 R3 2.98382 0.00106 -0.00212 0.00046 -0.00166 2.98216 R4 2.82813 -0.00030 -0.00034 0.00072 0.00039 2.82852 R5 3.14427 0.00052 -0.00114 0.00101 -0.00013 3.14414 R6 3.01901 0.00016 -0.00077 -0.00062 -0.00138 3.01762 R7 3.03904 0.00049 0.00126 0.00038 0.00164 3.04067 R8 2.77583 0.00046 -0.00021 0.00024 0.00002 2.77585 R9 3.13186 0.00124 0.00059 0.00272 0.00331 3.13516 R10 3.00108 -0.00056 0.00225 -0.00033 0.00192 3.00300 R11 3.00085 -0.00074 -0.00088 -0.00058 -0.00145 2.99940 R12 2.80736 0.00088 -0.00078 0.00011 -0.00067 2.80669 R13 2.73781 0.00090 0.00516 0.00103 0.00619 2.74400 R14 1.86910 0.00147 -0.00341 0.00078 -0.00263 1.86648 R15 1.86586 0.00081 -0.00168 0.00050 -0.00118 1.86468 R16 1.85637 -0.00043 0.00031 0.00055 0.00086 1.85722 R17 1.83690 0.00059 -0.00097 0.00053 -0.00044 1.83647 R18 2.68480 -0.00017 0.00104 -0.00031 0.00073 2.68553 R19 1.83348 -0.00003 0.00005 -0.00001 0.00004 1.83352 R20 2.70947 0.00136 0.00128 -0.00038 0.00090 2.71037 R21 2.70888 0.00110 0.00031 -0.00010 0.00021 2.70909 R22 2.30358 0.00022 0.00026 0.00009 0.00035 2.30392 R23 2.58746 -0.00156 -0.00198 -0.00150 -0.00348 2.58398 R24 1.90781 0.00006 -0.00074 -0.00019 -0.00093 1.90689 R25 1.90598 0.00024 -0.00070 -0.00015 -0.00085 1.90513 R26 2.72587 0.00064 -0.00071 0.00056 -0.00016 2.72571 R27 2.59723 -0.00007 0.00022 0.00008 0.00030 2.59753 R28 2.63875 0.00037 0.00000 0.00022 0.00022 2.63897 R29 2.65059 0.00001 0.00005 0.00077 0.00083 2.65142 R30 2.60805 -0.00081 0.00016 0.00004 0.00020 2.60826 R31 1.91702 0.00016 -0.00007 0.00019 0.00012 1.91715 R32 2.44802 0.00000 0.00032 0.00024 0.00056 2.44858 R33 2.67488 -0.00086 -0.00095 -0.00039 -0.00134 2.67354 R34 2.61841 -0.00038 -0.00043 0.00001 -0.00042 2.61799 R35 2.46290 -0.00058 0.00006 -0.00008 -0.00002 2.46288 R36 2.88075 0.00097 -0.00101 -0.00038 -0.00139 2.87936 R37 2.07000 0.00001 -0.00043 -0.00007 -0.00050 2.06950 R38 2.07032 0.00004 -0.00057 0.00002 -0.00055 2.06977 R39 2.90010 0.00000 -0.00018 0.00013 -0.00004 2.90005 R40 2.07184 0.00003 -0.00014 0.00003 -0.00012 2.07172 R41 2.93206 0.00018 -0.00157 0.00041 -0.00116 2.93091 R42 2.07385 -0.00002 0.00001 -0.00002 -0.00001 2.07383 R43 2.88913 -0.00102 -0.00010 0.00020 0.00010 2.88923 R44 2.07873 0.00002 -0.00006 0.00003 -0.00003 2.07870 R45 2.06317 0.00002 -0.00003 0.00000 -0.00003 2.06314 R46 2.06894 -0.00001 0.00014 -0.00002 0.00012 2.06906 R47 2.59904 0.00042 0.00026 -0.00000 0.00026 2.59929 R48 2.77759 0.00017 -0.00048 0.00054 0.00005 2.77764 R49 2.04514 0.00018 -0.00018 0.00020 0.00002 2.04515 A1 1.81560 -0.00002 -0.00245 0.00225 -0.00019 1.81541 A2 1.78480 0.00137 0.00332 0.00144 0.00476 1.78956 A3 2.00410 -0.00165 0.00218 -0.00113 0.00105 2.00515 A4 1.85153 -0.00067 -0.00332 -0.00121 -0.00454 1.84698 A5 1.91502 0.00020 0.00293 -0.00186 0.00106 1.91608 A6 2.06982 0.00075 -0.00310 0.00086 -0.00225 2.06757 A7 1.67552 0.00431 -0.00149 0.00130 -0.00019 1.67533 A8 1.81680 -0.00062 0.00187 -0.00311 -0.00124 1.81556 A9 1.99551 -0.00166 0.00055 0.00076 0.00131 1.99681 A10 1.79063 0.00081 -0.00012 0.00038 0.00026 1.79089 A11 2.07666 -0.00237 0.00082 0.00093 0.00175 2.07841 A12 2.05434 0.00041 -0.00148 -0.00042 -0.00190 2.05244 A13 1.81489 0.00013 0.00087 -0.00048 0.00040 1.81529 A14 1.81575 0.00019 -0.00044 0.00103 0.00058 1.81633 A15 1.89239 -0.00033 -0.00110 -0.00230 -0.00341 1.88898 A16 1.76437 -0.00041 0.00125 -0.00079 0.00046 1.76483 A17 2.08501 0.00054 0.00149 0.00270 0.00419 2.08920 A18 2.05990 -0.00011 -0.00194 -0.00023 -0.00218 2.05773 A19 2.17790 0.00286 0.00066 -0.00521 -0.00455 2.17335 A20 1.99660 0.00030 -0.00306 -0.00298 -0.00604 1.99056 A21 2.10220 -0.00370 -0.00294 -0.00084 -0.00378 2.09842 A22 1.91230 -0.00002 -0.00016 0.00161 0.00146 1.91375 A23 1.94416 -0.00038 -0.00176 -0.00288 -0.00463 1.93953 A24 1.92200 0.00077 0.00186 -0.00086 0.00099 1.92299 A25 1.95538 -0.00031 -0.00107 -0.00180 -0.00287 1.95251 A26 1.89998 0.00002 -0.00023 0.00008 -0.00014 1.89984 A27 1.91774 -0.00043 -0.00068 0.00065 -0.00004 1.91771 A28 2.12214 -0.00022 0.00431 0.00462 0.00785 2.12999 A29 2.01432 0.00022 0.00485 0.00474 0.00849 2.02281 A30 2.06484 0.00029 0.00637 0.00599 0.01120 2.07604 A31 2.24892 0.00284 0.00210 0.00122 0.00330 2.25222 A32 2.20141 -0.00247 -0.00217 -0.00005 -0.00223 2.19918 A33 1.82627 -0.00037 0.00025 -0.00021 0.00003 1.82630 A34 1.98952 -0.00031 0.00012 -0.00014 -0.00002 1.98950 A35 2.09690 0.00010 0.00055 -0.00124 -0.00069 2.09620 A36 2.05216 0.00033 0.00110 -0.00019 0.00091 2.05307 A37 2.14249 -0.00035 -0.00021 -0.00029 -0.00053 2.14196 A38 1.83640 -0.00022 0.00014 -0.00018 -0.00004 1.83636 A39 1.86630 0.00513 -0.00330 -0.00040 -0.00370 1.86260 A40 1.91807 -0.00242 -0.00163 -0.00034 -0.00197 1.91610 A41 1.89391 -0.00085 -0.00106 -0.00030 -0.00135 1.89256 A42 1.92848 -0.00288 0.00162 0.00065 0.00226 1.93074 A43 1.94695 0.00051 0.00207 -0.00008 0.00197 1.94892 A44 1.90938 0.00055 0.00208 0.00043 0.00249 1.91187 A45 1.88659 0.00233 -0.00057 0.00089 0.00032 1.88691 A46 1.81885 0.00005 -0.00030 -0.00031 -0.00061 1.81825 A47 1.92195 -0.00074 -0.00103 0.00008 -0.00095 1.92100 A48 2.03972 -0.00164 0.00135 0.00013 0.00148 2.04120 A49 1.87001 -0.00068 0.00058 -0.00030 0.00028 1.87029 A50 1.92503 0.00074 -0.00023 -0.00044 -0.00067 1.92436 A51 1.91201 0.00288 -0.00055 0.00025 -0.00029 1.91172 A52 1.85890 -0.00061 -0.00006 -0.00035 -0.00042 1.85848 A53 1.89059 -0.00023 -0.00043 0.00043 -0.00000 1.89058 A54 1.96333 -0.00124 0.00166 -0.00159 0.00007 1.96340 A55 1.90119 -0.00091 -0.00190 0.00140 -0.00050 1.90069 A56 1.93616 0.00023 0.00124 -0.00011 0.00113 1.93730 A57 1.95386 -0.00013 0.00006 0.00018 0.00024 1.95410 A58 1.86346 -0.00124 -0.00049 0.00027 -0.00022 1.86324 A59 1.93856 0.00023 -0.00062 0.00012 -0.00051 1.93805 A60 1.78062 0.00102 0.00021 -0.00036 -0.00015 1.78047 A61 1.95411 -0.00043 0.00099 -0.00046 0.00053 1.95464 A62 1.96623 0.00057 -0.00014 0.00026 0.00012 1.96635 A63 1.76624 -0.00022 -0.00092 0.00015 -0.00078 1.76546 A64 1.97688 -0.00000 0.00021 0.00002 0.00023 1.97711 A65 1.91763 0.00016 0.00063 -0.00031 0.00032 1.91795 A66 1.95151 -0.00067 -0.00018 -0.00004 -0.00022 1.95129 A67 1.94180 0.00083 0.00005 0.00036 0.00041 1.94222 A68 1.90686 -0.00006 0.00017 -0.00016 0.00001 1.90688 A69 1.99859 -0.00083 -0.00023 -0.00082 -0.00105 1.99753 A70 2.09273 0.00005 0.00014 0.00067 0.00081 2.09353 A71 2.19046 0.00078 0.00026 0.00031 0.00055 2.19101 A72 2.24407 0.00048 0.00119 0.00024 0.00142 2.24550 A73 1.87300 -0.00012 -0.00040 0.00002 -0.00037 1.87263 A74 2.16611 -0.00035 -0.00078 -0.00026 -0.00105 2.16506 A75 2.11677 0.00024 0.00017 0.00024 0.00042 2.11720 A76 2.17701 -0.00001 -0.00061 -0.00033 -0.00092 2.17608 A77 1.98941 -0.00023 0.00043 0.00009 0.00050 1.98991 A78 1.91559 0.00022 0.00022 0.00014 0.00036 1.91596 A79 2.28050 -0.00069 -0.00080 -0.00044 -0.00123 2.27927 A80 2.08608 0.00048 0.00049 0.00035 0.00082 2.08690 A81 1.97351 0.00049 -0.00021 0.00022 0.00001 1.97352 A82 2.10565 -0.00030 0.00016 -0.00033 -0.00017 2.10548 A83 2.20398 -0.00019 0.00005 0.00013 0.00018 2.20416 D1 -1.93320 -0.00077 -0.00252 0.01029 0.00777 -1.92543 D2 2.42532 -0.00051 0.00071 0.01038 0.01109 2.43641 D3 0.15983 -0.00145 0.00065 0.00890 0.00954 0.16938 D4 -3.09348 -0.00100 -0.00968 -0.00758 -0.01726 -3.11073 D5 -1.21814 0.00026 -0.00814 -0.00556 -0.01371 -1.23185 D6 1.03739 0.00087 -0.01239 -0.00657 -0.01897 1.01842 D7 2.72005 0.00022 -0.00345 0.00297 -0.00048 2.71957 D8 0.82269 -0.00006 -0.00096 0.00037 -0.00057 0.82211 D9 -1.33906 -0.00030 0.00015 0.00329 0.00342 -1.33563 D10 -2.45738 -0.00299 -0.01157 -0.01160 -0.02317 -2.48055 D11 -0.63135 -0.00102 -0.01180 -0.01137 -0.02317 -0.65452 D12 1.63349 -0.00215 -0.01186 -0.01387 -0.02572 1.60776 D13 3.09372 0.00102 0.00605 0.00947 0.01553 3.10924 D14 1.24496 0.00040 0.00453 0.01230 0.01682 1.26178 D15 -1.05786 0.00095 0.00605 0.01178 0.01783 -1.04003 D16 0.92647 -0.00235 0.01964 0.00176 0.02140 0.94787 D17 2.66458 0.00232 0.01852 0.00242 0.02094 2.68552 D18 -1.30257 0.00012 0.01837 0.00372 0.02209 -1.28048 D19 -1.36741 -0.00015 0.02403 0.01363 0.03767 -1.32975 D20 3.07511 0.00019 0.02254 0.01431 0.03685 3.11196 D21 0.86861 0.00039 0.02573 0.01525 0.04098 0.90959 D22 0.85944 0.00009 0.00200 -0.02867 -0.02667 0.83277 D23 2.73860 0.00019 0.00218 -0.02797 -0.02579 2.71281 D24 -1.25214 0.00008 0.00180 -0.02697 -0.02517 -1.27731 D25 -1.64744 -0.00028 -0.02127 -0.00893 -0.03021 -1.67765 D26 2.75727 -0.00034 -0.02249 -0.00846 -0.03095 2.72632 D27 0.44941 -0.00063 -0.02418 -0.01124 -0.03542 0.41399 D28 2.94372 -0.00397 0.00333 -0.00043 0.00290 2.94662 D29 0.85004 -0.00219 0.00426 -0.00078 0.00347 0.85351 D30 -1.23710 -0.00092 0.00333 -0.00092 0.00241 -1.23469 D31 -1.15768 0.00030 0.00083 0.00097 0.00180 -1.15587 D32 -3.09241 -0.00016 0.00082 0.00116 0.00198 -3.09043 D33 1.04093 -0.00019 0.00170 0.00059 0.00229 1.04321 D34 -2.64997 0.00003 -0.00147 0.00038 -0.00109 -2.65106 D35 -0.46877 -0.00063 -0.00035 0.00083 0.00048 -0.46829 D36 1.59570 -0.00010 -0.00127 0.00018 -0.00109 1.59461 D37 2.18298 0.00052 0.00044 -0.00321 -0.00277 2.18021 D38 0.05520 0.00074 -0.00121 -0.00123 -0.00244 0.05277 D39 -2.02848 0.00093 -0.00241 -0.00113 -0.00354 -2.03202 D40 -0.19262 0.00044 0.03005 0.02733 0.05755 -0.13507 D41 3.00293 0.00049 0.02690 0.02438 0.05145 3.05438 D42 -2.90305 -0.00033 -0.00886 -0.01237 -0.02141 -2.92446 D43 0.29250 -0.00029 -0.01201 -0.01532 -0.02750 0.26499 D44 0.72508 0.00083 -0.01095 -0.01143 -0.02238 0.70270 D45 -1.31817 0.00007 -0.01099 -0.01177 -0.02277 -1.34094 D46 2.79595 0.00083 -0.01214 -0.01103 -0.02318 2.77278 D47 -2.55880 0.00074 -0.00901 -0.00107 -0.01007 -2.56887 D48 1.68113 -0.00001 -0.00906 -0.00140 -0.01046 1.67067 D49 -0.48793 0.00074 -0.01020 -0.00066 -0.01087 -0.49880 D50 -0.12034 0.00003 -0.00128 0.00702 0.00576 -0.11458 D51 3.01969 -0.00024 0.00242 0.00681 0.00926 3.02895 D52 3.13991 0.00031 -0.00269 -0.00161 -0.00431 3.13560 D53 -0.00325 0.00003 0.00101 -0.00182 -0.00081 -0.00406 D54 -3.02394 -0.00023 -0.00277 -0.00649 -0.00924 -3.03318 D55 0.12765 -0.00019 -0.00269 -0.00830 -0.01098 0.11667 D56 0.00326 -0.00003 -0.00103 0.00195 0.00092 0.00418 D57 -3.12833 0.00001 -0.00095 0.00013 -0.00083 -3.12916 D58 3.13430 0.00021 -0.00339 -0.00409 -0.00748 3.12682 D59 -0.06475 0.00013 -0.00005 -0.00094 -0.00099 -0.06574 D60 0.55797 -0.00010 -0.00686 -0.00128 -0.00814 0.54983 D61 -2.64108 -0.00018 -0.00351 0.00187 -0.00164 -2.64272 D62 -3.08973 -0.00036 0.00753 -0.00028 0.00725 -3.08248 D63 0.05367 -0.00004 0.00326 -0.00004 0.00322 0.05688 D64 -0.49802 -0.00014 0.01072 -0.00338 0.00734 -0.49067 D65 2.64538 0.00018 0.00645 -0.00314 0.00331 2.64869 D66 -3.13800 -0.00021 -0.00403 0.00298 -0.00105 -3.13904 D67 0.06391 -0.00011 -0.00753 -0.00029 -0.00782 0.05609 D68 3.09634 0.00017 0.01118 0.00315 0.01433 3.11067 D69 -0.04354 -0.00001 0.01085 0.00224 0.01308 -0.03046 D70 -0.00035 0.00000 0.00009 -0.00001 0.00007 -0.00028 D71 -3.09211 -0.00022 0.00233 -0.00124 0.00109 -3.09102 D72 -0.00183 0.00001 0.00059 -0.00121 -0.00062 -0.00245 D73 3.12909 -0.00003 0.00051 0.00072 0.00124 3.13033 D74 0.88622 0.00202 0.00401 0.00200 0.00601 0.89222 D75 2.95012 0.00238 0.00461 0.00073 0.00534 2.95545 D76 -1.17894 0.00116 0.00597 0.00051 0.00647 -1.17246 D77 2.97320 0.00058 0.00097 0.00171 0.00267 2.97587 D78 -1.24608 0.00094 0.00157 0.00044 0.00200 -1.24408 D79 0.90805 -0.00028 0.00293 0.00022 0.00314 0.91119 D80 -1.18192 -0.00038 0.00616 0.00265 0.00881 -1.17311 D81 0.88198 -0.00002 0.00676 0.00138 0.00814 0.89012 D82 3.03611 -0.00124 0.00812 0.00116 0.00928 3.04539 D83 0.68711 0.00031 0.00156 -0.00006 0.00150 0.68861 D84 2.77856 -0.00062 0.00089 -0.00000 0.00088 2.77945 D85 -1.36681 -0.00059 0.00172 -0.00042 0.00130 -1.36551 D86 2.76708 0.00234 0.00141 0.00092 0.00232 2.76940 D87 -1.42465 0.00141 0.00073 0.00097 0.00170 -1.42295 D88 0.71316 0.00145 0.00156 0.00055 0.00212 0.71528 D89 -1.37525 0.00079 0.00304 0.00024 0.00328 -1.37198 D90 0.71621 -0.00014 0.00236 0.00029 0.00265 0.71886 D91 2.85402 -0.00011 0.00320 -0.00013 0.00307 2.85709 D92 -1.60823 0.00058 0.00272 0.00094 0.00366 -1.60457 D93 0.37827 -0.00036 0.00229 0.00114 0.00343 0.38170 D94 2.48488 0.00071 0.00274 0.00101 0.00374 2.48862 D95 2.58005 -0.00184 0.00247 0.00179 0.00425 2.58430 D96 -1.71664 -0.00277 0.00203 0.00198 0.00402 -1.71262 D97 0.38997 -0.00170 0.00248 0.00185 0.00433 0.39430 D98 0.44555 0.00007 0.00283 0.00119 0.00402 0.44957 D99 2.43205 -0.00087 0.00240 0.00139 0.00379 2.43584 D100 -1.74453 0.00020 0.00285 0.00125 0.00410 -1.74043 D101 1.41944 -0.00035 -0.00251 -0.00057 -0.00308 1.41636 D102 -0.69000 0.00010 -0.00213 -0.00067 -0.00280 -0.69280 D103 -2.82749 0.00006 -0.00226 -0.00070 -0.00296 -2.83045 D104 -0.63305 -0.00017 -0.00247 -0.00072 -0.00320 -0.63624 D105 -2.74249 0.00028 -0.00210 -0.00081 -0.00291 -2.74540 D106 1.40321 0.00024 -0.00222 -0.00084 -0.00307 1.40014 D107 -2.73120 -0.00056 -0.00371 -0.00008 -0.00379 -2.73499 D108 1.44254 -0.00011 -0.00333 -0.00018 -0.00351 1.43904 D109 -0.69495 -0.00015 -0.00346 -0.00021 -0.00367 -0.69861 D110 0.00235 -0.00002 -0.00072 0.00121 0.00049 0.00284 D111 3.10051 0.00014 -0.00272 0.00225 -0.00047 3.10004 D112 -3.14071 -0.00028 0.00278 0.00101 0.00379 -3.13693 D113 -0.04256 -0.00012 0.00079 0.00205 0.00283 -0.03972 D114 -0.01931 0.00019 -0.01026 -0.00264 -0.01291 -0.03222 D115 -3.10700 -0.00005 -0.00783 -0.00396 -0.01179 -3.11879 D116 3.12051 0.00038 -0.00992 -0.00170 -0.01162 3.10889 D117 0.03281 0.00015 -0.00748 -0.00301 -0.01050 0.02232 Item Value Threshold Converged? Maximum Force 0.005130 0.002500 NO RMS Force 0.001036 0.001667 YES Maximum Displacement 0.154551 0.010000 NO RMS Displacement 0.038885 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.886746 0.000000 3 P 2.758877 5.305448 0.000000 4 O 1.597557 1.663807 4.079467 0.000000 5 O 1.629526 3.807751 1.659058 2.543317 0.000000 6 O 3.878071 1.596858 6.482207 2.423355 4.935247 7 O 1.578091 3.972392 3.249082 2.477261 2.558945 8 O 3.108977 1.609055 5.564179 2.579693 4.375157 9 O 3.290674 5.453644 1.589117 4.627832 2.560103 10 O 4.062423 6.261267 1.587213 5.087925 2.559662 11 O 8.648582 6.281891 11.233039 7.161074 9.640597 12 O 5.985511 4.264043 8.652435 4.685351 7.181236 13 O 1.496789 3.178815 3.154149 2.608661 2.558674 14 O 3.706796 1.468919 5.578904 2.635513 4.094429 15 O 3.065641 5.920385 1.485238 4.501706 2.549541 16 O 8.173079 8.315245 10.355890 8.108757 9.718658 17 N 4.252452 4.273522 6.639477 4.303061 5.874346 18 N 7.225110 6.013657 9.898869 6.270716 8.633313 19 N 5.311495 4.462858 7.984799 4.683717 6.873307 20 N 6.105644 6.198699 8.402954 6.076059 7.704855 21 N 8.481421 7.821052 11.002319 7.844975 9.961439 22 C 5.239872 2.644490 7.842936 3.836624 6.305203 23 C 7.237341 5.556439 9.936265 6.032771 8.519479 24 C 6.192431 3.904259 8.809233 4.730167 7.242695 25 C 7.609032 5.186160 10.261657 6.190487 8.710935 26 C 7.845439 5.743782 10.584700 6.597654 9.135646 27 C 5.142294 4.931469 7.625151 4.943516 6.763329 28 C 6.476252 5.606838 9.119419 5.766211 7.990342 29 C 7.216622 7.149961 9.551223 7.026614 8.787322 30 C 7.347181 6.831353 9.862352 6.840396 8.884022 31 C 8.380913 7.375144 10.986188 7.520208 9.794351 32 H 2.124664 4.832004 2.783129 3.322288 2.623344 33 H 2.712822 2.169624 4.896520 2.706693 3.914561 34 H 4.509461 6.796212 2.147756 5.480418 3.040893 35 H 2.853495 4.856077 2.137450 4.189996 2.621381 36 H 8.701484 6.242131 11.184766 7.155119 9.556126 37 H 3.583722 3.302872 6.095884 3.489185 5.186518 38 H 4.355437 4.921579 6.440037 4.752272 5.922156 39 H 4.647927 3.559850 7.380474 3.817092 6.142759 40 H 5.656742 2.827726 8.088855 4.225468 6.522900 41 H 5.431351 2.968197 8.092770 4.236733 6.661753 42 H 7.970476 6.338459 10.603156 6.713113 9.159632 43 H 6.347854 4.120178 8.813698 4.795769 7.194557 44 H 7.843812 5.210057 10.458263 6.447442 8.915403 45 H 8.928287 6.823179 11.669863 7.685522 10.223684 46 H 7.526126 5.461777 10.279318 6.407059 8.903293 47 H 9.216115 8.081096 11.814323 8.255404 10.566082 6 7 8 9 10 6 O 0.000000 7 O 4.468359 0.000000 8 O 2.502185 4.131268 0.000000 9 O 6.846109 4.171464 5.398727 0.000000 10 O 7.451400 4.576040 6.769942 2.452998 0.000000 11 O 4.830235 8.903580 6.852434 11.669986 12.079749 12 O 2.694576 5.966093 4.692066 9.200096 9.687708 13 O 4.395346 2.642392 2.693789 2.941551 4.575961 14 O 2.643502 5.022699 2.633738 5.574529 6.235600 15 O 6.865394 2.802154 6.039186 2.658978 2.632737 16 O 7.591824 7.356870 7.529506 10.721148 11.845721 17 N 4.245370 4.182271 3.134155 6.667950 8.148977 18 N 4.629470 6.864806 5.927307 10.418123 11.121490 19 N 3.581335 5.094256 3.911384 8.297839 9.350001 20 N 5.701955 5.538042 5.288484 8.639022 9.917046 21 N 6.605247 7.815918 7.480594 11.541581 12.331989 22 C 1.452062 5.858213 3.165391 8.070098 8.798508 23 C 4.027082 7.107400 5.743978 10.448565 11.035608 24 C 2.388121 6.511659 4.523963 9.232836 9.729363 25 C 3.785424 7.947106 5.563202 10.583134 11.208543 26 C 4.325020 7.975411 5.787046 10.903620 11.684891 27 C 4.448886 4.803394 4.051274 7.837484 9.101918 28 C 4.475321 6.068524 5.231615 9.551460 10.450282 29 C 6.389043 6.517404 6.407232 9.910533 11.024190 30 C 5.790417 6.733753 6.328837 10.311167 11.250342 31 C 6.000929 7.845450 7.243016 11.561659 12.228840 32 H 5.435805 0.987697 4.929371 3.831397 4.114653 33 H 3.347024 3.872369 0.986745 4.558135 6.154711 34 H 7.849920 4.736487 7.391585 3.302450 0.971817 35 H 6.260203 3.866222 4.587728 0.982799 3.298691 36 H 4.882224 9.059902 6.988153 11.627241 11.922079 37 H 3.445931 3.830450 2.129570 6.087206 7.546493 38 H 5.090479 4.167576 3.728217 6.400669 8.002294 39 H 2.586167 4.576348 3.269848 7.744951 8.666521 40 H 2.093873 6.483837 3.526187 8.225183 8.909813 41 H 2.077022 6.045800 2.892366 8.170042 9.177457 42 H 4.757801 7.754945 6.696624 11.223624 11.625504 43 H 2.677263 6.671524 5.068634 9.351480 9.582658 44 H 4.034560 8.370661 5.486824 10.629114 11.388345 45 H 5.406133 9.016321 6.835003 11.987323 12.771658 46 H 4.223248 7.724759 5.218613 10.466141 11.461479 47 H 6.617613 8.686676 8.082222 12.444032 12.994464 11 12 13 14 15 11 O 0.000000 12 O 3.153621 0.000000 13 O 9.159509 6.578801 0.000000 14 O 6.722135 5.279815 3.917243 0.000000 15 O 11.511955 8.698727 3.556216 6.495826 0.000000 16 O 8.859905 6.436935 8.154420 9.758693 9.617553 17 N 7.629419 4.883819 3.839243 5.632665 6.398272 18 N 4.324918 2.328919 7.631111 7.230294 9.658683 19 N 5.654904 2.921312 5.419573 5.845312 7.770191 20 N 7.928475 5.221782 5.953242 7.628580 7.854040 21 N 6.371116 4.527324 8.793447 9.156310 10.493625 22 C 3.738004 2.416096 5.542461 3.293182 8.268499 23 C 2.913030 1.434267 7.719916 6.576790 9.888770 24 C 2.464485 1.433589 6.709599 4.582044 9.091193 25 C 1.421121 2.392160 7.971695 5.739328 10.551197 26 C 2.368531 2.343180 8.117704 6.578295 10.691100 27 C 7.046616 4.278515 5.014857 6.352565 7.265063 28 C 5.374079 2.891711 6.722984 6.950553 8.803499 29 C 7.799942 5.291327 7.230074 8.585190 8.936128 30 C 6.491163 4.181870 7.540026 8.218579 9.370017 31 C 5.151203 3.614249 8.800468 8.613854 10.612247 32 H 9.882255 6.932609 2.984884 5.769723 1.970451 33 H 7.832407 5.582604 1.900465 2.975369 5.410423 34 H 12.366150 9.929422 5.218633 6.845377 2.713020 35 H 11.077655 8.599882 2.131097 5.093587 2.987306 36 H 0.970258 3.638899 9.263062 6.485462 11.564322 37 H 7.231750 4.564740 3.163930 4.633820 6.058821 38 H 8.630160 5.831471 3.783216 6.235327 6.068410 39 H 5.209616 2.318160 4.905086 4.935492 7.291930 40 H 3.927058 3.363587 5.911852 2.949503 8.689931 41 H 4.131684 2.755316 5.469684 3.747917 8.463981 42 H 2.735138 2.082779 8.585225 7.282556 10.528943 43 H 2.546289 2.061232 7.048141 4.589443 9.152063 44 H 2.086179 3.282174 8.050284 5.570731 10.866474 45 H 2.500233 3.304280 9.184784 7.611669 11.750820 46 H 3.315540 2.740560 7.608731 6.355640 10.389318 47 H 4.976332 4.034947 9.714588 9.240940 11.463812 16 17 18 19 20 16 O 0.000000 17 N 4.603776 0.000000 18 N 4.598642 4.799577 0.000000 19 N 4.095622 2.329489 2.482874 0.000000 20 N 2.297941 2.306030 4.085794 2.400169 0.000000 21 N 3.065585 5.453522 2.252862 3.583000 3.765557 22 C 7.805666 4.795049 4.345336 3.735434 6.048200 23 C 6.005789 5.409289 1.442384 3.148097 5.219661 24 C 7.662410 5.525797 3.546115 3.865939 6.262734 25 C 8.001670 6.354665 3.696939 4.521438 6.836398 26 C 6.731077 5.793657 2.538142 3.728310 5.827902 27 C 3.478352 1.367383 3.665337 1.403072 1.295732 28 C 3.593559 3.560959 1.374554 1.380231 2.726230 29 C 1.219183 3.628493 3.606514 2.877203 1.414777 30 C 2.384583 4.091818 2.214826 2.433704 2.419629 31 C 4.272671 5.740491 1.396483 3.550525 4.493639 32 H 7.840396 4.844279 7.742472 5.948765 6.113347 33 H 7.834712 3.267818 6.716232 4.541287 5.547364 34 H 12.022800 8.586938 11.328942 9.675746 10.205486 35 H 10.000705 5.823078 9.740172 7.538855 7.864838 36 H 9.671905 8.120068 5.140258 6.277808 8.616983 37 H 5.509578 1.009080 4.957126 2.522961 3.225825 38 H 4.665444 1.008150 5.642809 3.228131 2.478472 39 H 5.027954 2.568396 2.756614 1.014510 3.257240 40 H 8.870372 5.660635 5.358900 4.795980 7.068951 41 H 7.252253 4.197035 4.155123 3.244524 5.450686 42 H 6.592996 6.405428 2.053159 4.127790 6.067839 43 H 8.482404 6.328144 4.296545 4.747041 7.114043 44 H 8.596564 6.594542 4.552407 5.017837 7.294152 45 H 7.086824 6.688417 3.023706 4.582699 6.478082 46 H 6.276774 5.075750 2.696801 3.213865 5.207020 47 H 5.194660 6.781888 2.159094 4.540280 5.572400 21 22 23 24 25 21 N 0.000000 22 C 6.479489 0.000000 23 C 3.629317 3.465107 0.000000 24 C 5.794909 1.523693 2.347435 0.000000 25 C 5.852575 2.556454 2.366529 1.550968 0.000000 26 C 4.506817 3.290342 1.534642 2.393790 1.528915 27 C 4.092416 4.820689 4.522266 5.182365 5.873221 28 C 2.258479 4.435883 2.543147 4.087039 4.475300 29 C 2.594173 6.588146 4.956798 6.483913 6.880124 30 C 1.385379 5.806547 3.626363 5.426737 5.701038 31 C 1.303302 5.726340 2.529574 4.824279 4.779534 32 H 8.543287 6.831075 8.050091 7.496324 8.934436 33 H 8.114263 4.134705 6.640660 5.481747 6.548942 34 H 12.476013 9.238594 11.269875 10.051416 11.565138 35 H 10.853655 7.422149 9.799428 8.636236 9.929281 36 H 7.246075 3.822931 3.701120 2.684223 1.962676 37 H 5.984043 4.074301 5.301648 4.996115 5.929694 38 H 6.028192 5.743650 6.350900 6.505685 7.362029 39 H 4.291032 2.898533 2.990379 3.137434 4.063232 40 H 7.523127 1.095132 4.353337 2.167120 2.902634 41 H 6.141068 1.095276 3.499537 2.180252 2.758864 42 H 3.903399 4.226888 1.096309 2.867766 2.753638 43 H 6.521261 2.146939 3.048140 1.097425 2.197663 44 H 6.646187 2.617666 3.341500 2.212078 1.099999 45 H 4.642142 4.323513 2.207141 3.355755 2.183890 46 H 4.477048 3.199478 2.167318 2.806248 2.179795 47 H 2.130608 6.238064 2.808389 5.132870 4.903821 26 27 28 29 30 26 C 0.000000 27 C 5.059205 0.000000 28 C 3.371695 2.334176 0.000000 29 C 5.677720 2.379617 2.459256 0.000000 30 C 4.443052 2.725398 1.375487 1.469864 0.000000 31 C 3.494369 4.458215 2.193135 3.582480 2.136733 32 H 8.943418 5.514226 6.899165 7.106474 7.454068 33 H 6.738054 4.406301 5.902567 6.782404 6.890526 34 H 12.024111 9.445322 10.695836 11.239754 11.449964 35 H 10.188137 7.043985 8.830238 9.172070 9.591335 36 H 3.225497 7.656429 6.129488 8.580298 7.306709 37 H 5.603656 2.086134 3.887312 4.459074 4.684022 38 H 6.779222 2.022458 4.343193 3.887698 4.646337 39 H 3.605157 2.103741 2.057458 3.816191 3.283374 40 H 3.961656 5.821589 5.510902 7.653145 6.879307 41 H 3.089231 4.239740 4.047374 6.045996 5.366645 42 H 2.173039 5.468105 3.353939 5.640760 4.228461 43 H 3.276739 6.033795 4.931537 7.319529 6.239615 44 H 2.200826 6.276312 5.158428 7.463553 6.389895 45 H 1.091768 5.857737 4.002768 6.142910 4.846626 46 H 1.094899 4.419066 3.091088 5.204259 4.155047 47 H 3.697855 5.521861 3.221987 4.612057 3.194444 31 32 33 34 35 31 C 0.000000 32 H 8.657350 0.000000 33 H 7.987238 4.528500 0.000000 34 H 12.377836 4.190829 6.835148 0.000000 35 H 10.894257 3.685243 3.695145 4.120056 0.000000 36 H 6.028163 10.031005 7.954163 12.209612 11.083454 37 H 6.068987 4.581246 2.330872 8.037687 5.234855 38 H 6.469613 4.648748 3.605083 8.435618 5.561690 39 H 4.016860 5.502292 3.989981 8.997382 7.027078 40 H 6.719179 7.427113 4.437010 9.398364 7.613683 41 H 5.519228 7.003247 3.871678 9.673659 7.424730 42 H 2.643173 8.679724 7.592703 11.792151 10.628500 43 H 5.486145 7.633059 5.979073 9.846256 8.850712 44 H 5.654733 9.354173 6.464169 11.823549 9.943391 45 H 3.589958 9.976999 7.781497 13.100306 11.262304 46 H 3.721979 8.676918 6.135906 11.863782 9.689316 47 H 1.082249 9.508104 8.871541 13.111375 11.802917 36 37 38 39 40 36 H 0.000000 37 H 7.622761 0.000000 38 H 9.117082 1.737645 0.000000 39 H 5.712349 2.369749 3.516582 0.000000 40 H 3.772533 4.854112 6.572742 3.966698 0.000000 41 H 4.393040 3.543846 5.163707 2.605737 1.789244 42 H 3.514271 6.308167 7.321053 3.954905 5.008732 43 H 2.428337 5.741567 7.272517 3.938149 2.440108 44 H 2.341612 6.094234 7.594990 4.561803 2.635195 45 H 3.440246 6.578812 7.651273 4.596335 4.891885 46 H 4.081099 4.920981 6.049612 3.226941 3.914379 47 H 5.860146 7.054276 7.533160 4.895886 7.157680 41 42 43 44 45 41 H 0.000000 42 H 4.436007 0.000000 43 H 3.071255 3.241658 0.000000 44 H 2.650023 3.823373 2.827425 0.000000 45 H 4.101462 2.452258 4.104717 2.710862 0.000000 46 H 2.642373 3.062638 3.848671 2.451208 1.783032 47 H 6.133617 2.504141 5.669990 5.830057 3.542777 46 47 46 H 0.000000 47 H 4.166431 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.979770 0.172220 -0.174633 2 15 0 -1.146125 -1.881110 0.694207 3 15 0 -5.680145 0.557248 -0.588312 4 8 0 -1.896378 -0.963250 -0.473228 5 8 0 -4.374774 -0.456071 -0.735499 6 8 0 0.284230 -1.915895 -0.014899 7 8 0 -2.577463 1.306388 -1.195507 8 8 0 -0.911338 -0.851686 1.908381 9 8 0 -6.055598 0.479374 0.953850 10 8 0 -6.877217 -0.259048 -1.236327 11 8 0 4.629153 -3.901412 -0.729416 12 8 0 2.741199 -1.388576 -0.987513 13 8 0 -3.131579 0.533724 1.269889 14 8 0 -1.823459 -3.148630 0.998074 15 8 0 -5.323227 1.865710 -1.193677 16 8 0 3.704740 4.857049 0.236368 17 7 0 0.402030 1.983182 1.660358 18 7 0 4.215500 0.403273 -0.788574 19 7 0 2.211136 1.054360 0.524160 20 7 0 2.070808 3.410963 0.957224 21 7 0 5.152283 2.443298 -0.978635 22 6 0 1.400403 -2.590685 0.623301 23 6 0 4.124260 -1.034959 -0.848872 24 6 0 2.509612 -2.683308 -0.417237 25 6 0 3.859175 -3.143015 0.193380 26 6 0 4.589146 -1.813928 0.388954 27 6 0 1.588132 2.210073 1.018939 28 6 0 3.398099 1.296162 -0.137420 29 6 0 3.290297 3.712617 0.306499 30 6 0 3.975226 2.539230 -0.254337 31 6 0 5.266522 1.180470 -1.279984 32 1 0 -3.362285 1.874722 -1.386806 33 1 0 -1.756081 -0.416288 2.173909 34 1 0 -7.021739 -0.013450 -2.165425 35 1 0 -5.249003 0.586783 1.504996 36 1 0 4.167870 -4.735287 -0.911824 37 1 0 -0.039473 1.075821 1.664176 38 1 0 -0.158111 2.799213 1.851935 39 1 0 1.650958 0.267739 0.213261 40 1 0 1.092424 -3.589949 0.948776 41 1 0 1.710035 -2.001315 1.493015 42 1 0 4.685558 -1.357869 -1.733500 43 1 0 2.189449 -3.361079 -1.218776 44 1 0 3.718963 -3.692295 1.136051 45 1 0 5.671706 -1.948506 0.432655 46 1 0 4.251556 -1.305119 1.297772 47 1 0 6.064917 0.728643 -1.854162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1940837 0.0678074 0.0547466 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4117.3772344679 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66582168 A.U. after 12 cycles Convg = 0.5302D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005927837 RMS 0.001109677 Step number 46 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.63D-01 DXMaxT set to 8.43D-01 Eigenvalues --- 0.00295 0.00389 0.00462 0.00604 0.00752 Eigenvalues --- 0.00869 0.01056 0.01292 0.01692 0.01889 Eigenvalues --- 0.02269 0.02336 0.02452 0.02625 0.02771 Eigenvalues --- 0.02845 0.03039 0.03058 0.03239 0.03584 Eigenvalues --- 0.03649 0.03756 0.04191 0.04488 0.04860 Eigenvalues --- 0.04917 0.05053 0.05271 0.05502 0.05579 Eigenvalues --- 0.05674 0.05851 0.05931 0.06102 0.06412 Eigenvalues --- 0.06815 0.07251 0.07478 0.07743 0.08435 Eigenvalues --- 0.09180 0.11345 0.11607 0.11782 0.12160 Eigenvalues --- 0.13600 0.14003 0.14476 0.14660 0.15034 Eigenvalues --- 0.15127 0.15558 0.15766 0.15977 0.15993 Eigenvalues --- 0.16035 0.16214 0.16299 0.16758 0.16890 Eigenvalues --- 0.17197 0.17876 0.18200 0.18580 0.20261 Eigenvalues --- 0.20725 0.20852 0.21318 0.21909 0.22776 Eigenvalues --- 0.23698 0.23846 0.24007 0.24306 0.24930 Eigenvalues --- 0.24961 0.25016 0.25063 0.25463 0.26116 Eigenvalues --- 0.27416 0.27576 0.28392 0.30097 0.33911 Eigenvalues --- 0.34066 0.34245 0.34276 0.34305 0.34384 Eigenvalues --- 0.34488 0.35853 0.37485 0.38678 0.39566 Eigenvalues --- 0.40498 0.41522 0.42731 0.44070 0.45740 Eigenvalues --- 0.48238 0.49220 0.51081 0.51717 0.54318 Eigenvalues --- 0.55256 0.56126 0.57893 0.59588 0.60948 Eigenvalues --- 0.61329 0.61864 0.63920 0.66613 0.68276 Eigenvalues --- 0.72239 0.75329 0.76692 0.76925 0.79626 Eigenvalues --- 0.83978 0.84815 0.91995 0.93826 0.95618 Eigenvalues --- 0.97777 0.98205 0.99868 1.00126 1.01964 Eigenvalues --- 1.07445 1.19275 1.27945 3.67120 26.32980 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.664 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.33451 -0.33451 Cosine: 0.664 > 0.500 Length: 1.506 GDIIS step was calculated using 2 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.02167319 RMS(Int)= 0.00022185 Iteration 2 RMS(Cart)= 0.00039548 RMS(Int)= 0.00014312 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01895 -0.00043 -0.00080 -0.00056 -0.00136 3.01759 R2 3.07936 -0.00043 -0.00093 -0.00171 -0.00265 3.07671 R3 2.98216 0.00182 -0.00055 0.00055 -0.00000 2.98216 R4 2.82852 0.00011 0.00013 -0.00093 -0.00080 2.82772 R5 3.14414 0.00071 -0.00004 -0.00141 -0.00145 3.14269 R6 3.01762 0.00037 -0.00046 -0.00149 -0.00196 3.01567 R7 3.04067 0.00040 0.00055 0.00147 0.00201 3.04269 R8 2.77585 0.00048 0.00001 0.00009 0.00010 2.77595 R9 3.13516 0.00143 0.00111 0.00101 0.00211 3.13728 R10 3.00300 -0.00175 0.00064 0.00061 0.00125 3.00425 R11 2.99940 0.00009 -0.00049 -0.00046 -0.00095 2.99845 R12 2.80669 0.00121 -0.00022 -0.00025 -0.00047 2.80622 R13 2.74400 -0.00016 0.00207 0.00256 0.00463 2.74863 R14 1.86648 0.00249 -0.00088 -0.00105 -0.00193 1.86455 R15 1.86468 0.00110 -0.00040 -0.00072 -0.00112 1.86356 R16 1.85722 0.00005 0.00029 -0.00029 -0.00000 1.85722 R17 1.83647 0.00089 -0.00015 -0.00013 -0.00028 1.83619 R18 2.68553 -0.00041 0.00025 0.00006 0.00030 2.68583 R19 1.83352 -0.00005 0.00001 0.00001 0.00002 1.83354 R20 2.71037 0.00127 0.00030 -0.00021 0.00009 2.71046 R21 2.70909 0.00114 0.00007 0.00005 0.00012 2.70921 R22 2.30392 0.00011 0.00012 0.00024 0.00035 2.30427 R23 2.58398 -0.00139 -0.00116 -0.00213 -0.00329 2.58068 R24 1.90689 0.00016 -0.00031 -0.00047 -0.00078 1.90611 R25 1.90513 0.00024 -0.00028 -0.00050 -0.00078 1.90435 R26 2.72571 0.00070 -0.00005 -0.00005 -0.00010 2.72561 R27 2.59753 -0.00013 0.00010 0.00012 0.00023 2.59776 R28 2.63897 0.00037 0.00008 0.00015 0.00023 2.63920 R29 2.65142 -0.00015 0.00028 -0.00005 0.00024 2.65166 R30 2.60826 -0.00090 0.00007 -0.00013 -0.00006 2.60820 R31 1.91715 0.00008 0.00004 -0.00016 -0.00012 1.91702 R32 2.44858 -0.00006 0.00019 0.00048 0.00067 2.44925 R33 2.67354 -0.00073 -0.00045 -0.00115 -0.00161 2.67193 R34 2.61799 -0.00032 -0.00014 -0.00024 -0.00039 2.61760 R35 2.46288 -0.00064 -0.00001 -0.00004 -0.00004 2.46284 R36 2.87936 0.00134 -0.00047 -0.00075 -0.00122 2.87815 R37 2.06950 0.00005 -0.00017 -0.00024 -0.00041 2.06910 R38 2.06977 0.00009 -0.00018 -0.00030 -0.00048 2.06929 R39 2.90005 -0.00001 -0.00001 0.00006 0.00005 2.90010 R40 2.07172 0.00005 -0.00004 0.00003 -0.00001 2.07171 R41 2.93091 0.00033 -0.00039 0.00010 -0.00029 2.93062 R42 2.07383 -0.00003 -0.00000 -0.00010 -0.00010 2.07373 R43 2.88923 -0.00112 0.00003 -0.00004 -0.00000 2.88923 R44 2.07870 0.00003 -0.00001 -0.00002 -0.00003 2.07866 R45 2.06314 0.00003 -0.00001 0.00003 0.00002 2.06316 R46 2.06906 -0.00003 0.00004 0.00002 0.00006 2.06912 R47 2.59929 0.00043 0.00009 0.00021 0.00029 2.59958 R48 2.77764 0.00022 0.00002 0.00016 0.00017 2.77781 R49 2.04515 0.00018 0.00001 -0.00002 -0.00002 2.04514 A1 1.81541 0.00047 -0.00006 -0.00226 -0.00232 1.81309 A2 1.78956 0.00044 0.00159 0.00023 0.00182 1.79137 A3 2.00515 -0.00197 0.00035 0.00117 0.00153 2.00667 A4 1.84698 0.00001 -0.00152 -0.00239 -0.00391 1.84308 A5 1.91608 0.00008 0.00036 0.00447 0.00482 1.92090 A6 2.06757 0.00104 -0.00075 -0.00183 -0.00258 2.06499 A7 1.67533 0.00427 -0.00006 -0.00003 -0.00009 1.67523 A8 1.81556 -0.00056 -0.00042 0.00106 0.00064 1.81620 A9 1.99681 -0.00172 0.00044 0.00004 0.00048 1.99729 A10 1.79089 0.00095 0.00009 -0.00089 -0.00080 1.79009 A11 2.07841 -0.00247 0.00059 0.00118 0.00176 2.08017 A12 2.05244 0.00042 -0.00064 -0.00117 -0.00180 2.05064 A13 1.81529 0.00003 0.00013 0.00146 0.00159 1.81688 A14 1.81633 -0.00017 0.00019 -0.00143 -0.00124 1.81509 A15 1.88898 0.00014 -0.00114 0.00025 -0.00089 1.88809 A16 1.76483 0.00010 0.00015 0.00041 0.00056 1.76539 A17 2.08920 -0.00005 0.00140 0.00125 0.00265 2.09185 A18 2.05773 -0.00007 -0.00073 -0.00192 -0.00266 2.05507 A19 2.17335 0.00302 -0.00152 -0.00002 -0.00154 2.17181 A20 1.99056 0.00194 -0.00202 0.00536 0.00334 1.99390 A21 2.09842 -0.00358 -0.00127 -0.00106 -0.00233 2.09609 A22 1.91375 0.00012 0.00049 -0.00015 0.00034 1.91409 A23 1.93953 -0.00000 -0.00155 -0.00265 -0.00420 1.93533 A24 1.92299 0.00046 0.00033 0.00321 0.00354 1.92653 A25 1.95251 -0.00008 -0.00096 -0.00207 -0.00303 1.94948 A26 1.89984 0.00002 -0.00005 -0.00017 -0.00022 1.89962 A27 1.91771 -0.00046 -0.00001 -0.00034 -0.00036 1.91735 A28 2.12999 -0.00020 0.00262 0.00497 0.00632 2.13631 A29 2.02281 0.00022 0.00284 0.00516 0.00672 2.02954 A30 2.07604 0.00024 0.00375 0.00671 0.00914 2.08518 A31 2.25222 0.00282 0.00110 0.00225 0.00332 2.25554 A32 2.19918 -0.00249 -0.00075 -0.00151 -0.00230 2.19687 A33 1.82630 -0.00034 0.00001 0.00015 0.00015 1.82645 A34 1.98950 -0.00029 -0.00001 0.00042 0.00042 1.98992 A35 2.09620 0.00012 -0.00023 0.00047 0.00023 2.09643 A36 2.05307 0.00027 0.00030 0.00191 0.00221 2.05527 A37 2.14196 -0.00033 -0.00018 -0.00030 -0.00050 2.14146 A38 1.83636 -0.00022 -0.00001 0.00004 0.00002 1.83638 A39 1.86260 0.00593 -0.00124 -0.00085 -0.00208 1.86052 A40 1.91610 -0.00267 -0.00066 -0.00131 -0.00197 1.91413 A41 1.89256 -0.00102 -0.00045 -0.00054 -0.00099 1.89157 A42 1.93074 -0.00320 0.00076 0.00122 0.00197 1.93271 A43 1.94892 0.00041 0.00066 0.00036 0.00101 1.94994 A44 1.91187 0.00061 0.00083 0.00098 0.00181 1.91368 A45 1.88691 0.00241 0.00011 -0.00002 0.00009 1.88700 A46 1.81825 0.00015 -0.00020 0.00022 0.00002 1.81827 A47 1.92100 -0.00078 -0.00032 -0.00007 -0.00039 1.92062 A48 2.04120 -0.00182 0.00049 0.00005 0.00055 2.04175 A49 1.87029 -0.00066 0.00009 0.00011 0.00020 1.87050 A50 1.92436 0.00077 -0.00022 -0.00030 -0.00052 1.92384 A51 1.91172 0.00312 -0.00010 0.00014 0.00005 1.91176 A52 1.85848 -0.00068 -0.00014 0.00010 -0.00004 1.85844 A53 1.89058 -0.00024 -0.00000 -0.00023 -0.00023 1.89036 A54 1.96340 -0.00133 0.00002 0.00017 0.00019 1.96359 A55 1.90069 -0.00099 -0.00017 -0.00027 -0.00043 1.90026 A56 1.93730 0.00024 0.00038 0.00008 0.00046 1.93776 A57 1.95410 -0.00016 0.00008 0.00005 0.00013 1.95423 A58 1.86324 -0.00132 -0.00007 -0.00008 -0.00015 1.86309 A59 1.93805 0.00026 -0.00017 -0.00026 -0.00043 1.93762 A60 1.78047 0.00107 -0.00005 0.00027 0.00022 1.78069 A61 1.95464 -0.00044 0.00018 0.00018 0.00036 1.95499 A62 1.96635 0.00061 0.00004 -0.00014 -0.00010 1.96625 A63 1.76546 -0.00028 -0.00026 -0.00026 -0.00052 1.76495 A64 1.97711 0.00001 0.00008 0.00026 0.00033 1.97745 A65 1.91795 0.00017 0.00011 0.00006 0.00017 1.91812 A66 1.95129 -0.00069 -0.00007 -0.00005 -0.00012 1.95117 A67 1.94222 0.00088 0.00014 0.00009 0.00023 1.94244 A68 1.90688 -0.00007 0.00000 -0.00010 -0.00010 1.90678 A69 1.99753 -0.00077 -0.00035 -0.00029 -0.00065 1.99688 A70 2.09353 -0.00002 0.00027 0.00038 0.00064 2.09417 A71 2.19101 0.00078 0.00018 0.00009 0.00027 2.19128 A72 2.24550 0.00041 0.00048 0.00115 0.00162 2.24712 A73 1.87263 -0.00013 -0.00012 -0.00031 -0.00043 1.87220 A74 2.16506 -0.00028 -0.00035 -0.00084 -0.00120 2.16386 A75 2.11720 0.00024 0.00014 0.00037 0.00052 2.11772 A76 2.17608 0.00005 -0.00031 -0.00070 -0.00100 2.17508 A77 1.98991 -0.00028 0.00017 0.00033 0.00048 1.99039 A78 1.91596 0.00021 0.00012 0.00023 0.00035 1.91630 A79 2.27927 -0.00060 -0.00041 -0.00053 -0.00093 2.27834 A80 2.08690 0.00041 0.00028 0.00040 0.00067 2.08757 A81 1.97352 0.00048 0.00000 -0.00011 -0.00009 1.97342 A82 2.10548 -0.00029 -0.00006 -0.00014 -0.00020 2.10527 A83 2.20416 -0.00019 0.00006 0.00025 0.00031 2.20447 D1 -1.92543 -0.00061 0.00260 -0.01767 -0.01507 -1.94050 D2 2.43641 -0.00093 0.00371 -0.01443 -0.01071 2.42570 D3 0.16938 -0.00129 0.00319 -0.01304 -0.00985 0.15953 D4 -3.11073 -0.00096 -0.00577 0.01481 0.00903 -3.10170 D5 -1.23185 -0.00030 -0.00458 0.01337 0.00879 -1.22306 D6 1.01842 0.00106 -0.00635 0.01236 0.00601 1.02443 D7 2.71957 0.00053 -0.00016 0.00191 0.00175 2.72132 D8 0.82211 -0.00016 -0.00019 0.00508 0.00489 0.82701 D9 -1.33563 -0.00100 0.00115 0.00240 0.00354 -1.33209 D10 -2.48055 -0.00309 -0.00775 0.00002 -0.00773 -2.48828 D11 -0.65452 -0.00097 -0.00775 -0.00073 -0.00849 -0.66301 D12 1.60776 -0.00207 -0.00860 -0.00138 -0.00999 1.59778 D13 3.10924 0.00101 0.00519 0.00679 0.01199 3.12123 D14 1.26178 0.00031 0.00563 0.00586 0.01148 1.27326 D15 -1.04003 0.00080 0.00597 0.00739 0.01335 -1.02667 D16 0.94787 -0.00233 0.00716 0.02270 0.02986 0.97772 D17 2.68552 0.00235 0.00700 0.02269 0.02970 2.71522 D18 -1.28048 0.00015 0.00739 0.02258 0.02996 -1.25052 D19 -1.32975 -0.00047 0.01260 -0.01657 -0.00397 -1.33372 D20 3.11196 -0.00054 0.01233 -0.01703 -0.00470 3.10726 D21 0.90959 -0.00044 0.01371 -0.01403 -0.00032 0.90927 D22 0.83277 0.00031 -0.00892 0.01550 0.00658 0.83935 D23 2.71281 0.00016 -0.00863 0.01451 0.00589 2.71870 D24 -1.27731 0.00013 -0.00842 0.01319 0.00477 -1.27254 D25 -1.67765 -0.00031 -0.01010 -0.03746 -0.04756 -1.72521 D26 2.72632 -0.00032 -0.01035 -0.03874 -0.04909 2.67722 D27 0.41399 -0.00030 -0.01185 -0.03935 -0.05120 0.36279 D28 2.94662 -0.00428 0.00097 0.00670 0.00767 2.95429 D29 0.85351 -0.00245 0.00116 0.00646 0.00761 0.86112 D30 -1.23469 -0.00101 0.00081 0.00635 0.00716 -1.22753 D31 -1.15587 0.00030 0.00060 -0.00102 -0.00042 -1.15629 D32 -3.09043 -0.00016 0.00066 -0.00132 -0.00065 -3.09108 D33 1.04321 -0.00021 0.00077 -0.00094 -0.00018 1.04304 D34 -2.65106 0.00009 -0.00037 -0.00153 -0.00189 -2.65296 D35 -0.46829 -0.00068 0.00016 -0.00135 -0.00119 -0.46948 D36 1.59461 -0.00007 -0.00037 -0.00161 -0.00197 1.59264 D37 2.18021 0.00055 -0.00093 0.00200 0.00108 2.18128 D38 0.05277 0.00078 -0.00082 0.00166 0.00085 0.05361 D39 -2.03202 0.00100 -0.00118 0.00163 0.00045 -2.03157 D40 -0.13507 0.00045 0.01925 0.03482 0.05422 -0.08085 D41 3.05438 0.00049 0.01721 0.03095 0.04832 3.10270 D42 -2.92446 -0.00043 -0.00716 -0.01914 -0.02645 -2.95091 D43 0.26499 -0.00038 -0.00920 -0.02300 -0.03236 0.23263 D44 0.70270 0.00092 -0.00749 -0.01595 -0.02344 0.67926 D45 -1.34094 0.00009 -0.00762 -0.01626 -0.02387 -1.36481 D46 2.77278 0.00092 -0.00775 -0.01599 -0.02374 2.74904 D47 -2.56887 0.00079 -0.00337 -0.00544 -0.00881 -2.57769 D48 1.67067 -0.00005 -0.00350 -0.00575 -0.00924 1.66143 D49 -0.49880 0.00079 -0.00364 -0.00548 -0.00911 -0.50791 D50 -0.11458 0.00004 0.00193 0.00749 0.00944 -0.10514 D51 3.02895 -0.00026 0.00310 0.00858 0.01171 3.04066 D52 3.13560 0.00034 -0.00144 -0.00115 -0.00260 3.13300 D53 -0.00406 0.00004 -0.00027 -0.00006 -0.00033 -0.00439 D54 -3.03318 -0.00017 -0.00309 -0.00823 -0.01129 -3.04447 D55 0.11667 -0.00013 -0.00367 -0.00921 -0.01286 0.10381 D56 0.00418 -0.00003 0.00031 0.00037 0.00067 0.00485 D57 -3.12916 0.00002 -0.00028 -0.00061 -0.00090 -3.13006 D58 3.12682 0.00017 -0.00250 -0.00473 -0.00723 3.11959 D59 -0.06574 0.00009 -0.00033 -0.00060 -0.00093 -0.06667 D60 0.54983 -0.00010 -0.00272 -0.01029 -0.01301 0.53681 D61 -2.64272 -0.00018 -0.00055 -0.00617 -0.00672 -2.64944 D62 -3.08248 -0.00041 0.00242 0.00175 0.00417 -3.07831 D63 0.05688 -0.00006 0.00108 0.00049 0.00156 0.05844 D64 -0.49067 -0.00019 0.00246 0.00669 0.00915 -0.48152 D65 2.64869 0.00016 0.00111 0.00543 0.00654 2.65523 D66 -3.13904 -0.00009 -0.00035 0.00131 0.00097 -3.13807 D67 0.05609 0.00001 -0.00261 -0.00300 -0.00562 0.05048 D68 3.11067 0.00004 0.00479 0.00648 0.01127 3.12194 D69 -0.03046 -0.00014 0.00438 0.00603 0.01041 -0.02005 D70 -0.00028 0.00002 0.00002 0.00045 0.00047 0.00020 D71 -3.09102 -0.00024 0.00036 -0.00203 -0.00166 -3.09268 D72 -0.00245 0.00001 -0.00021 -0.00050 -0.00071 -0.00315 D73 3.13033 -0.00004 0.00042 0.00054 0.00097 3.13130 D74 0.89222 0.00214 0.00201 0.00352 0.00553 0.89775 D75 2.95545 0.00253 0.00179 0.00384 0.00562 2.96108 D76 -1.17246 0.00121 0.00217 0.00387 0.00603 -1.16643 D77 2.97587 0.00071 0.00089 0.00211 0.00300 2.97887 D78 -1.24408 0.00109 0.00067 0.00243 0.00310 -1.24098 D79 0.91119 -0.00023 0.00105 0.00246 0.00351 0.91469 D80 -1.17311 -0.00048 0.00295 0.00449 0.00744 -1.16567 D81 0.89012 -0.00010 0.00272 0.00481 0.00753 0.89765 D82 3.04539 -0.00142 0.00310 0.00483 0.00794 3.05333 D83 0.68861 0.00035 0.00050 0.00042 0.00092 0.68953 D84 2.77945 -0.00063 0.00030 0.00032 0.00062 2.78006 D85 -1.36551 -0.00059 0.00043 0.00042 0.00085 -1.36466 D86 2.76940 0.00246 0.00078 0.00058 0.00136 2.77076 D87 -1.42295 0.00148 0.00057 0.00048 0.00105 -1.42189 D88 0.71528 0.00152 0.00071 0.00058 0.00129 0.71657 D89 -1.37198 0.00081 0.00110 0.00052 0.00162 -1.37036 D90 0.71886 -0.00017 0.00089 0.00042 0.00131 0.72017 D91 2.85709 -0.00013 0.00103 0.00052 0.00155 2.85863 D92 -1.60457 0.00064 0.00123 -0.00138 -0.00016 -1.60472 D93 0.38170 -0.00037 0.00115 -0.00130 -0.00016 0.38154 D94 2.48862 0.00077 0.00125 -0.00122 0.00003 2.48865 D95 2.58430 -0.00198 0.00142 -0.00172 -0.00030 2.58401 D96 -1.71262 -0.00300 0.00134 -0.00164 -0.00030 -1.71291 D97 0.39430 -0.00185 0.00145 -0.00156 -0.00011 0.39420 D98 0.44957 0.00008 0.00135 -0.00155 -0.00021 0.44936 D99 2.43584 -0.00094 0.00127 -0.00147 -0.00021 2.43563 D100 -1.74043 0.00021 0.00137 -0.00139 -0.00002 -1.74045 D101 1.41636 -0.00038 -0.00103 0.00080 -0.00023 1.41613 D102 -0.69280 0.00009 -0.00094 0.00067 -0.00026 -0.69306 D103 -2.83045 0.00004 -0.00099 0.00077 -0.00021 -2.83066 D104 -0.63624 -0.00015 -0.00107 0.00065 -0.00042 -0.63666 D105 -2.74540 0.00032 -0.00097 0.00053 -0.00045 -2.74585 D106 1.40014 0.00026 -0.00103 0.00063 -0.00040 1.39974 D107 -2.73499 -0.00057 -0.00127 0.00034 -0.00093 -2.73592 D108 1.43904 -0.00010 -0.00117 0.00022 -0.00096 1.43808 D109 -0.69861 -0.00016 -0.00123 0.00032 -0.00091 -0.69952 D110 0.00284 -0.00004 0.00016 -0.00024 -0.00007 0.00277 D111 3.10004 0.00016 -0.00016 0.00190 0.00174 3.10178 D112 -3.13693 -0.00032 0.00127 0.00079 0.00206 -3.13487 D113 -0.03972 -0.00013 0.00095 0.00292 0.00387 -0.03585 D114 -0.03222 0.00030 -0.00432 -0.00367 -0.00799 -0.04021 D115 -3.11879 0.00002 -0.00394 -0.00634 -0.01029 -3.12908 D116 3.10889 0.00049 -0.00389 -0.00321 -0.00710 3.10179 D117 0.02232 0.00022 -0.00351 -0.00588 -0.00940 0.01292 Item Value Threshold Converged? Maximum Force 0.005928 0.002500 NO RMS Force 0.001110 0.001667 YES Maximum Displacement 0.076120 0.010000 NO RMS Displacement 0.021777 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884263 0.000000 3 P 2.761631 5.312865 0.000000 4 O 1.596838 1.663038 4.078722 0.000000 5 O 1.628126 3.810352 1.660176 2.539342 0.000000 6 O 3.878022 1.595823 6.482629 2.421917 4.930578 7 O 1.578089 3.968450 3.241810 2.478499 2.554033 8 O 3.110718 1.610121 5.585486 2.580557 4.387845 9 O 3.298861 5.473661 1.589779 4.636872 2.563101 10 O 4.062041 6.267215 1.586711 5.081901 2.558926 11 O 8.647755 6.280680 11.225029 7.156843 9.627601 12 O 5.991842 4.262386 8.654780 4.689951 7.179971 13 O 1.496364 3.176511 3.166320 2.608962 2.561476 14 O 3.700078 1.468972 5.584665 2.635299 4.097650 15 O 3.068579 5.922063 1.484989 4.498810 2.549458 16 O 8.211060 8.321009 10.403043 8.134653 9.753836 17 N 4.239209 4.265578 6.636208 4.288104 5.861623 18 N 7.247129 6.014253 9.919875 6.286895 8.647931 19 N 5.321160 4.459087 7.996942 4.688274 6.877701 20 N 6.123857 6.199340 8.427419 6.086201 7.719335 21 N 8.513006 7.823905 11.035942 7.867630 9.986807 22 C 5.243708 2.643904 7.848039 3.837193 6.303079 23 C 7.249842 5.555424 9.945360 6.040992 8.523131 24 C 6.192965 3.902814 8.806090 4.728279 7.234619 25 C 7.613677 5.184993 10.263341 6.190425 8.705409 26 C 7.859640 5.743001 10.598230 6.605394 9.140509 27 C 5.151516 4.929238 7.639659 4.946852 6.768852 28 C 6.496763 5.605999 9.140990 5.779986 8.004295 29 C 7.245943 7.152571 9.586555 7.045898 8.812332 30 C 7.374590 6.832569 9.892618 6.859055 8.905532 31 C 8.409689 7.377838 11.014771 7.541607 9.816032 32 H 2.124169 4.827868 2.773794 3.322673 2.619669 33 H 2.729403 2.167290 4.932755 2.717825 3.940215 34 H 4.523293 6.822575 2.145174 5.496088 3.060729 35 H 2.868920 4.885000 2.140470 4.209735 2.630382 36 H 8.695206 6.240906 11.169518 7.146506 9.536950 37 H 3.586012 3.301176 6.109137 3.489490 5.190794 38 H 4.358566 4.922877 6.453941 4.752443 5.926488 39 H 4.656806 3.558293 7.390159 3.821765 6.145751 40 H 5.654870 2.827748 8.088501 4.220668 6.515075 41 H 5.439216 2.963193 8.105841 4.239283 6.664972 42 H 7.977704 6.336389 10.603740 6.717050 9.156660 43 H 6.338307 4.118067 8.796713 4.785727 7.175225 44 H 7.849830 5.209722 10.463664 6.447596 8.911578 45 H 8.943095 6.822362 11.683718 7.693110 10.228330 46 H 7.546575 5.461370 10.302883 6.419241 8.915743 47 H 9.246368 8.084627 11.843725 8.278434 10.589109 6 7 8 9 10 6 O 0.000000 7 O 4.468157 0.000000 8 O 2.501410 4.120923 0.000000 9 O 6.862983 4.169349 5.439742 0.000000 10 O 7.444219 4.566009 6.793048 2.453692 0.000000 11 O 4.829427 8.904497 6.854627 11.684150 12.056365 12 O 2.695769 5.974141 4.679787 9.219794 9.679462 13 O 4.400932 2.639999 2.702143 2.961903 4.586903 14 O 2.644007 5.019699 2.633274 5.584999 6.244561 15 O 6.861704 2.793151 6.049770 2.661384 2.629988 16 O 7.601723 7.396613 7.518193 10.783776 11.885940 17 N 4.243553 4.146092 3.126730 6.693561 8.142446 18 N 4.635047 6.891542 5.912746 10.455608 11.131766 19 N 3.584405 5.098635 3.896134 8.330839 9.354300 20 N 5.707843 5.547289 5.278315 8.685066 9.935030 21 N 6.612712 7.853688 7.465509 11.590397 12.355479 22 C 1.454512 5.862854 3.170492 8.093770 8.794533 23 C 4.029868 7.123124 5.733393 10.476114 11.032672 24 C 2.387688 6.513365 4.521973 9.249043 9.714694 25 C 3.786398 7.953902 5.566117 10.606205 11.196951 26 C 4.328712 7.993051 5.784748 10.937757 11.685784 27 C 4.452707 4.801080 4.040041 7.875060 9.110141 28 C 4.480146 6.090235 5.216039 9.591023 10.462394 29 C 6.396582 6.546082 6.394358 9.963465 11.051832 30 C 5.796788 6.763725 6.313678 10.358383 11.271376 31 C 6.008058 7.881325 7.228457 11.605319 12.246418 32 H 5.434632 0.986677 4.920040 3.822607 4.105239 33 H 3.349486 3.880783 0.986154 4.608769 6.191686 34 H 7.863615 4.736899 7.424676 3.292985 0.971669 35 H 6.290031 3.870560 4.636350 0.982797 3.301598 36 H 4.879979 9.054860 6.992847 11.634318 11.890841 37 H 3.452026 3.817928 2.120640 6.122448 7.557403 38 H 5.097077 4.148187 3.727060 6.440149 8.014215 39 H 2.589985 4.579865 3.258777 7.775173 8.667983 40 H 2.094436 6.483068 3.539243 8.243607 8.900415 41 H 2.078235 6.054265 2.893826 8.202503 9.182457 42 H 4.758013 7.765095 6.685147 11.243116 11.612609 43 H 2.672629 6.662120 5.066353 9.354060 9.553178 44 H 4.036558 8.378904 5.496970 10.656709 11.380745 45 H 5.409565 9.035085 6.833566 12.022660 12.771828 46 H 4.228924 7.749067 5.217629 10.510034 11.473678 47 H 6.624981 8.725996 8.068063 12.487400 13.012248 11 12 13 14 15 11 O 0.000000 12 O 3.153814 0.000000 13 O 9.169328 6.589914 0.000000 14 O 6.721686 5.282077 3.901533 0.000000 15 O 11.500905 8.697191 3.568791 6.497249 0.000000 16 O 8.864281 6.434578 8.198100 9.761032 9.665991 17 N 7.647431 4.874022 3.848857 5.623956 6.383410 18 N 4.324063 2.328987 7.656915 7.230130 9.678468 19 N 5.667841 2.915824 5.439443 5.840223 7.777339 20 N 7.941691 5.216613 5.984239 7.626538 7.873755 21 N 6.369497 4.526826 8.828211 9.157500 10.527997 22 C 3.737575 2.415651 5.553744 3.287612 8.270471 23 C 2.912315 1.434315 7.738377 6.576165 9.895461 24 C 2.464596 1.433653 6.717925 4.582440 9.084408 25 C 1.421281 2.392050 7.986291 5.734613 10.550597 26 C 2.368525 2.343254 8.140615 6.571851 10.703480 27 C 7.061483 4.272351 5.038447 6.348307 7.272940 28 C 5.379402 2.887708 6.749723 6.948079 8.822907 29 C 7.806977 5.287771 7.266877 8.584870 8.970503 30 C 6.494839 4.178745 7.573008 8.217605 9.399590 31 C 5.146232 3.615689 8.831644 8.615647 10.641155 32 H 9.881686 6.939730 2.980601 5.766056 1.959920 33 H 7.834642 5.580624 1.920364 2.959671 5.440511 34 H 12.364342 9.940595 5.234670 6.880744 2.697977 35 H 11.109034 8.633270 2.157070 5.108604 2.990969 36 H 0.970270 3.639292 9.267981 6.486868 11.545639 37 H 7.248419 4.563034 3.179962 4.628392 6.063705 38 H 8.649360 5.828645 3.806031 6.233585 6.071772 39 H 5.218080 2.312093 4.923976 4.933858 7.296102 40 H 3.927450 3.364123 5.918208 2.942678 8.686647 41 H 4.135084 2.752125 5.485712 3.732445 8.474605 42 H 2.732677 2.082541 8.598893 7.283905 10.526426 43 H 2.546788 2.061080 7.047039 4.595847 9.130224 44 H 2.086007 3.282250 8.067531 5.561878 10.870331 45 H 2.500112 3.304589 9.209126 7.604600 11.764043 46 H 3.315736 2.740336 7.637896 6.345040 10.412842 47 H 4.965160 4.038437 9.745847 9.244106 11.494290 16 17 18 19 20 16 O 0.000000 17 N 4.602800 0.000000 18 N 4.598307 4.798432 0.000000 19 N 4.095380 2.327650 2.483920 0.000000 20 N 2.297676 2.305237 4.086738 2.400756 0.000000 21 N 3.063759 5.450888 2.252876 3.582744 3.764649 22 C 7.815399 4.814081 4.346571 3.747792 6.063221 23 C 6.006795 5.412985 1.442330 3.153191 5.223952 24 C 7.665958 5.532744 3.546475 3.872237 6.269228 25 C 8.011006 6.381266 3.696963 4.540131 6.856520 26 C 6.742942 5.824727 2.538543 3.751967 5.853051 27 C 3.478290 1.365640 3.666143 1.403197 1.296086 28 C 3.593993 3.559222 1.374676 1.380199 2.727351 29 C 1.219369 3.626385 3.606831 2.876733 1.413926 30 C 2.384206 4.089352 2.214698 2.433036 2.419377 31 C 4.271343 5.738631 1.396603 3.551103 4.493597 32 H 7.884386 4.807993 7.769654 5.952798 6.123297 33 H 7.846862 3.277105 6.717679 4.543254 5.558209 34 H 12.063670 8.577640 11.353874 9.687976 10.222017 35 H 10.068324 5.859547 9.789218 7.583144 7.918975 36 H 9.675430 8.135562 5.139605 6.288843 8.628102 37 H 5.511985 1.008669 4.959753 2.523750 3.227793 38 H 4.668687 1.007737 5.646734 3.230644 2.480454 39 H 5.031216 2.564118 2.758677 1.014444 3.258737 40 H 8.880749 5.684110 5.359829 4.809541 7.086132 41 H 7.263700 4.230643 4.154170 3.263272 5.473160 42 H 6.589565 6.401008 2.053257 4.127221 6.065122 43 H 8.480597 6.322639 4.296136 4.745401 7.111248 44 H 8.611850 6.636003 4.553004 5.044129 7.324560 45 H 7.100208 6.723677 3.023978 4.607848 6.506837 46 H 6.295733 5.122263 2.697986 3.248420 5.244492 47 H 5.193171 6.780059 2.159072 4.540972 5.572290 21 22 23 24 25 21 N 0.000000 22 C 6.482496 0.000000 23 C 3.628956 3.464949 0.000000 24 C 5.795420 1.523049 2.347232 0.000000 25 C 5.853414 2.555956 2.366043 1.550817 0.000000 26 C 4.508791 3.290291 1.534667 2.393881 1.528913 27 C 4.091593 4.836745 4.527049 5.189442 5.895244 28 C 2.258712 4.441793 2.545215 4.089376 4.484248 29 C 2.593516 6.598209 4.958987 6.487808 6.892349 30 C 1.385173 5.812658 3.627474 5.428706 5.708531 31 C 1.303279 5.726832 2.528149 4.823829 4.775607 32 H 8.583543 6.834706 8.065416 7.496802 8.940221 33 H 8.119253 4.137434 6.641006 5.482115 6.552006 34 H 12.509757 9.255028 11.284567 10.058072 11.573723 35 H 10.911654 7.459276 9.840722 8.667476 9.967929 36 H 7.244407 3.822401 3.700556 2.684417 1.962681 37 H 5.985566 4.093118 5.307914 5.006089 5.951613 38 H 6.030414 5.765400 6.358472 6.516531 7.388765 39 H 4.292947 2.911321 2.993772 3.142187 4.077856 40 H 7.525634 1.094918 4.353297 2.167811 2.902174 41 H 6.142746 1.095021 3.498557 2.180209 2.762328 42 H 3.901779 4.225480 1.096302 2.866321 2.751836 43 H 6.519856 2.146017 3.047611 1.097371 2.197821 44 H 6.648611 2.617754 3.341222 2.212185 1.099982 45 H 4.643909 4.323326 2.207405 3.355837 2.183809 46 H 4.481632 3.199754 2.167489 2.806343 2.179981 47 H 2.130744 6.235794 2.805216 5.130889 4.892909 26 27 28 29 30 26 C 0.000000 27 C 5.086217 0.000000 28 C 3.384846 2.334569 0.000000 29 C 5.693819 2.378843 2.459944 0.000000 30 C 4.454015 2.724660 1.375640 1.469956 0.000000 31 C 3.489311 4.458264 2.193453 3.582255 2.136565 32 H 8.960833 5.511809 6.921259 7.137470 7.485735 33 H 6.741408 4.414392 5.905273 6.791632 6.895873 34 H 12.042413 9.454901 10.718101 11.269528 11.478415 35 H 10.236347 7.091565 8.880531 9.232231 9.647651 36 H 3.225445 7.669114 6.133649 8.585958 7.309389 37 H 5.626663 2.087732 3.888877 4.460426 4.685147 38 H 6.809402 2.024680 4.346536 3.889785 4.648687 39 H 3.623604 2.103934 2.058704 3.818272 3.284823 40 H 3.960902 5.839947 5.517189 7.664136 6.885690 41 H 3.091252 4.265021 4.054672 6.059235 5.373909 42 H 2.172677 5.465850 3.352227 5.637886 4.225967 43 H 3.276906 6.030999 4.929233 7.317045 6.237083 44 H 2.200744 6.309106 5.171494 7.482544 6.401708 45 H 1.091780 5.887796 4.017185 6.161477 4.859294 46 H 1.094929 4.459304 3.110539 5.228840 4.172029 47 H 3.683120 5.521953 3.222222 4.611807 3.194319 31 32 33 34 35 31 C 0.000000 32 H 8.694925 0.000000 33 H 7.990460 4.537605 0.000000 34 H 12.409469 4.187302 6.880475 0.000000 35 H 10.948508 3.679873 3.751615 4.116928 0.000000 36 H 6.024053 10.023982 7.956170 12.201504 11.108545 37 H 6.071396 4.568549 2.337912 8.051634 5.279220 38 H 6.472844 4.628095 3.622404 8.441167 5.608870 39 H 4.019108 5.505163 3.995251 9.009751 7.069722 40 H 6.718794 7.425100 4.440032 9.411126 7.645784 41 H 5.516838 7.011160 3.871730 9.695681 7.469364 42 H 2.642979 8.689287 7.591705 11.797938 10.662957 43 H 5.485929 7.621951 5.977483 9.840461 8.869653 44 H 5.650422 9.361509 6.469944 11.835807 9.986255 45 H 3.582821 9.995798 7.785368 13.117622 11.312073 46 H 3.717408 8.701502 6.140778 11.891459 9.745816 47 H 1.082240 9.549553 8.874234 13.145694 11.857128 36 37 38 39 40 36 H 0.000000 37 H 7.638369 0.000000 38 H 9.134245 1.741597 0.000000 39 H 5.719105 2.373497 3.520007 0.000000 40 H 3.773250 4.875647 6.598090 3.979588 0.000000 41 H 4.396650 3.569804 5.195744 2.624810 1.790004 42 H 3.511887 6.309672 7.321243 3.952367 5.007724 43 H 2.429147 5.743684 7.272493 3.934467 2.441954 44 H 2.341163 6.125957 7.634600 4.583239 2.634326 45 H 3.439994 6.603778 7.684969 4.614904 4.890854 46 H 4.081217 4.952583 6.092475 3.254623 3.913159 47 H 5.851207 7.056957 7.536529 4.898217 7.153842 41 42 43 44 45 41 H 0.000000 42 H 4.434621 0.000000 43 H 3.071013 3.239670 0.000000 44 H 2.656267 3.821656 2.827813 0.000000 45 H 4.104078 2.452464 4.104972 2.710332 0.000000 46 H 2.644480 3.062647 3.848805 2.451584 1.783006 47 H 6.126934 2.505341 5.670791 5.816470 3.521840 46 47 46 H 0.000000 47 H 4.151054 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.989716 0.173350 -0.158687 2 15 0 -1.144745 -1.864331 0.714760 3 15 0 -5.689217 0.553397 -0.600115 4 8 0 -1.904197 -0.959470 -0.455775 5 8 0 -4.378438 -0.457352 -0.728299 6 8 0 0.277838 -1.909705 -0.006940 7 8 0 -2.590350 1.310041 -1.177904 8 8 0 -0.895304 -0.820840 1.915341 9 8 0 -6.085931 0.480020 0.937621 10 8 0 -6.873927 -0.268663 -1.262183 11 8 0 4.605894 -3.917372 -0.755656 12 8 0 2.736569 -1.387279 -0.981045 13 8 0 -3.144965 0.536636 1.284583 14 8 0 -1.822257 -3.125850 1.042518 15 8 0 -5.328855 1.858958 -1.209081 16 8 0 3.748294 4.849131 0.238543 17 7 0 0.395166 2.011000 1.612335 18 7 0 4.227735 0.390071 -0.777007 19 7 0 2.213652 1.062025 0.512105 20 7 0 2.085483 3.422520 0.930752 21 7 0 5.181178 2.422675 -0.963861 22 6 0 1.395044 -2.593517 0.625402 23 6 0 4.123454 -1.046760 -0.847416 24 6 0 2.497724 -2.685306 -0.421188 25 6 0 3.846701 -3.161041 0.177954 26 6 0 4.588523 -1.839729 0.381451 27 6 0 1.593125 2.225195 0.992670 28 6 0 3.410186 1.290806 -0.136676 29 6 0 3.317898 3.709907 0.300079 30 6 0 3.997808 2.529281 -0.251840 31 6 0 5.289078 1.158246 -1.260699 32 1 0 -3.375453 1.876685 -1.367798 33 1 0 -1.742094 -0.402871 2.199501 34 1 0 -7.032507 0.006168 -2.180585 35 1 0 -5.290162 0.597051 1.502374 36 1 0 4.137102 -4.746069 -0.942524 37 1 0 -0.037170 1.100590 1.652993 38 1 0 -0.154742 2.830553 1.815975 39 1 0 1.651835 0.275644 0.203781 40 1 0 1.081672 -3.592134 0.946972 41 1 0 1.710037 -2.008436 1.495764 42 1 0 4.676731 -1.368200 -1.737607 43 1 0 2.167604 -3.352928 -1.227119 44 1 0 3.707541 -3.717764 1.116386 45 1 0 5.670138 -1.983662 0.418530 46 1 0 4.259805 -1.335983 1.296357 47 1 0 6.090120 0.698550 -1.824840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1942224 0.0675598 0.0545828 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4115.3793154543 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66591721 A.U. after 11 cycles Convg = 0.8374D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006332280 RMS 0.001146585 Step number 47 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 1.51D-01 DXMaxT set to 8.43D-01 Eigenvalues --- 0.00149 0.00384 0.00494 0.00638 0.00746 Eigenvalues --- 0.00898 0.01087 0.01274 0.01676 0.01866 Eigenvalues --- 0.02275 0.02335 0.02406 0.02628 0.02767 Eigenvalues --- 0.02828 0.03047 0.03057 0.03277 0.03608 Eigenvalues --- 0.03611 0.03742 0.04208 0.04463 0.04746 Eigenvalues --- 0.04889 0.05089 0.05275 0.05501 0.05573 Eigenvalues --- 0.05675 0.05827 0.05936 0.06082 0.06408 Eigenvalues --- 0.06815 0.07292 0.07515 0.07822 0.08422 Eigenvalues --- 0.09165 0.11411 0.11623 0.11820 0.12160 Eigenvalues --- 0.13634 0.14017 0.14454 0.14657 0.15054 Eigenvalues --- 0.15344 0.15720 0.15817 0.15981 0.16003 Eigenvalues --- 0.16036 0.16241 0.16303 0.16840 0.16927 Eigenvalues --- 0.17426 0.17862 0.18312 0.18602 0.20337 Eigenvalues --- 0.20817 0.20880 0.21350 0.22050 0.23242 Eigenvalues --- 0.23686 0.23943 0.24161 0.24305 0.24938 Eigenvalues --- 0.24996 0.25040 0.25073 0.25598 0.26411 Eigenvalues --- 0.27505 0.27589 0.28492 0.29989 0.33911 Eigenvalues --- 0.34069 0.34273 0.34296 0.34305 0.34384 Eigenvalues --- 0.34488 0.36926 0.38111 0.38872 0.39584 Eigenvalues --- 0.40492 0.41592 0.43869 0.44096 0.46329 Eigenvalues --- 0.48251 0.49854 0.51085 0.51786 0.54378 Eigenvalues --- 0.55705 0.56337 0.58554 0.59624 0.60950 Eigenvalues --- 0.61347 0.61925 0.64236 0.66619 0.68092 Eigenvalues --- 0.72643 0.75006 0.76885 0.78127 0.80041 Eigenvalues --- 0.83050 0.85174 0.91882 0.93856 0.95620 Eigenvalues --- 0.97805 0.98206 0.99882 1.00068 1.02012 Eigenvalues --- 1.08240 1.19144 1.33884 3.66978 25.29086 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.638 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.45319 -0.45319 Cosine: 0.638 > 0.500 Length: 1.569 GDIIS step was calculated using 2 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.06601011 RMS(Int)= 0.00124668 Iteration 2 RMS(Cart)= 0.00253254 RMS(Int)= 0.00073277 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00073277 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01759 0.00028 -0.00062 -0.00163 -0.00224 3.01534 R2 3.07671 0.00049 -0.00120 -0.00182 -0.00301 3.07370 R3 2.98216 0.00218 -0.00000 -0.00001 -0.00001 2.98214 R4 2.82772 -0.00002 -0.00036 0.00041 0.00005 2.82776 R5 3.14269 0.00050 -0.00066 -0.00082 -0.00148 3.14120 R6 3.01567 0.00087 -0.00089 -0.00238 -0.00327 3.01240 R7 3.04269 0.00023 0.00091 0.00208 0.00299 3.04568 R8 2.77595 0.00052 0.00005 0.00034 0.00039 2.77634 R9 3.13728 0.00030 0.00096 0.00316 0.00412 3.14140 R10 3.00425 -0.00216 0.00057 -0.00016 0.00040 3.00465 R11 2.99845 0.00053 -0.00043 -0.00057 -0.00100 2.99745 R12 2.80622 0.00152 -0.00021 0.00083 0.00062 2.80684 R13 2.74863 -0.00107 0.00210 0.00434 0.00644 2.75507 R14 1.86455 0.00334 -0.00087 0.00075 -0.00013 1.86442 R15 1.86356 0.00114 -0.00051 -0.00087 -0.00137 1.86219 R16 1.85722 -0.00021 -0.00000 0.00108 0.00108 1.85830 R17 1.83619 0.00106 -0.00013 0.00058 0.00045 1.83664 R18 2.68583 -0.00049 0.00014 -0.00043 -0.00029 2.68554 R19 1.83354 -0.00005 0.00001 -0.00002 -0.00001 1.83354 R20 2.71046 0.00119 0.00004 -0.00077 -0.00073 2.70973 R21 2.70921 0.00115 0.00005 -0.00016 -0.00010 2.70911 R22 2.30427 0.00006 0.00016 0.00049 0.00064 2.30492 R23 2.58068 -0.00104 -0.00149 -0.00559 -0.00708 2.57361 R24 1.90611 0.00029 -0.00035 -0.00120 -0.00156 1.90455 R25 1.90435 0.00026 -0.00035 -0.00130 -0.00165 1.90270 R26 2.72561 0.00084 -0.00005 0.00111 0.00107 2.72668 R27 2.59776 -0.00022 0.00010 0.00030 0.00041 2.59817 R28 2.63920 0.00036 0.00010 0.00058 0.00069 2.63989 R29 2.65166 -0.00031 0.00011 0.00040 0.00052 2.65217 R30 2.60820 -0.00098 -0.00003 -0.00019 -0.00021 2.60799 R31 1.91702 0.00005 -0.00006 -0.00005 -0.00010 1.91692 R32 2.44925 -0.00008 0.00030 0.00113 0.00144 2.45068 R33 2.67193 -0.00047 -0.00073 -0.00208 -0.00282 2.66912 R34 2.61760 -0.00025 -0.00018 -0.00029 -0.00049 2.61711 R35 2.46284 -0.00061 -0.00002 -0.00009 -0.00012 2.46272 R36 2.87815 0.00154 -0.00055 -0.00140 -0.00195 2.87619 R37 2.06910 0.00010 -0.00018 -0.00048 -0.00066 2.06843 R38 2.06929 0.00016 -0.00022 -0.00031 -0.00053 2.06876 R39 2.90010 -0.00003 0.00002 0.00010 0.00012 2.90022 R40 2.07171 0.00006 -0.00001 0.00006 0.00005 2.07176 R41 2.93062 0.00034 -0.00013 0.00030 0.00017 2.93079 R42 2.07373 -0.00000 -0.00005 -0.00003 -0.00008 2.07365 R43 2.88923 -0.00112 -0.00000 0.00004 0.00004 2.88927 R44 2.07866 0.00004 -0.00001 0.00006 0.00004 2.07871 R45 2.06316 0.00002 0.00001 0.00007 0.00008 2.06324 R46 2.06912 -0.00003 0.00003 0.00003 0.00005 2.06917 R47 2.59958 0.00041 0.00013 0.00039 0.00051 2.60009 R48 2.77781 0.00026 0.00008 0.00095 0.00102 2.77883 R49 2.04514 0.00018 -0.00001 0.00018 0.00018 2.04531 A1 1.81309 0.00063 -0.00105 0.00158 0.00053 1.81362 A2 1.79137 -0.00016 0.00082 0.00153 0.00235 1.79373 A3 2.00667 -0.00209 0.00069 0.00035 0.00104 2.00771 A4 1.84308 0.00090 -0.00177 -0.00429 -0.00607 1.83701 A5 1.92090 -0.00070 0.00218 0.00080 0.00298 1.92388 A6 2.06499 0.00156 -0.00117 -0.00009 -0.00126 2.06373 A7 1.67523 0.00456 -0.00004 -0.00116 -0.00121 1.67403 A8 1.81620 -0.00101 0.00029 -0.00190 -0.00161 1.81459 A9 1.99729 -0.00165 0.00022 0.00209 0.00231 1.99960 A10 1.79009 0.00102 -0.00036 0.00077 0.00041 1.79050 A11 2.08017 -0.00257 0.00080 0.00243 0.00323 2.08340 A12 2.05064 0.00051 -0.00082 -0.00247 -0.00329 2.04735 A13 1.81688 -0.00098 0.00072 -0.00246 -0.00174 1.81514 A14 1.81509 -0.00009 -0.00056 0.00081 0.00024 1.81532 A15 1.88809 0.00096 -0.00040 -0.00307 -0.00348 1.88461 A16 1.76539 0.00058 0.00026 0.00542 0.00567 1.77106 A17 2.09185 -0.00053 0.00120 0.00364 0.00484 2.09669 A18 2.05507 -0.00004 -0.00120 -0.00437 -0.00559 2.04948 A19 2.17181 0.00217 -0.00070 -0.00605 -0.00674 2.16507 A20 1.99390 0.00149 0.00151 -0.01055 -0.00904 1.98486 A21 2.09609 -0.00350 -0.00105 -0.00270 -0.00376 2.09233 A22 1.91409 0.00034 0.00015 -0.00233 -0.00218 1.91191 A23 1.93533 0.00024 -0.00190 -0.00566 -0.00756 1.92776 A24 1.92653 0.00011 0.00160 0.00073 0.00233 1.92886 A25 1.94948 0.00007 -0.00137 -0.00368 -0.00505 1.94443 A26 1.89962 0.00006 -0.00010 0.00011 0.00001 1.89963 A27 1.91735 -0.00044 -0.00016 0.00054 0.00038 1.91772 A28 2.13631 -0.00014 0.00286 0.01203 0.00823 2.14454 A29 2.02954 0.00021 0.00305 0.01167 0.00805 2.03759 A30 2.08518 0.00015 0.00414 0.01654 0.01400 2.09918 A31 2.25554 0.00255 0.00150 0.00417 0.00559 2.26114 A32 2.19687 -0.00224 -0.00104 -0.00278 -0.00391 2.19296 A33 1.82645 -0.00033 0.00007 -0.00019 -0.00015 1.82630 A34 1.98992 -0.00022 0.00019 0.00055 0.00074 1.99065 A35 2.09643 0.00013 0.00010 0.00042 0.00049 2.09692 A36 2.05527 0.00016 0.00100 0.00298 0.00396 2.05924 A37 2.14146 -0.00031 -0.00023 -0.00085 -0.00109 2.14037 A38 1.83638 -0.00024 0.00001 -0.00017 -0.00017 1.83621 A39 1.86052 0.00633 -0.00094 0.00001 -0.00094 1.85959 A40 1.91413 -0.00274 -0.00089 -0.00193 -0.00282 1.91131 A41 1.89157 -0.00111 -0.00045 -0.00087 -0.00131 1.89026 A42 1.93271 -0.00335 0.00089 0.00126 0.00215 1.93485 A43 1.94994 0.00030 0.00046 -0.00018 0.00027 1.95021 A44 1.91368 0.00064 0.00082 0.00156 0.00237 1.91606 A45 1.88700 0.00245 0.00004 0.00116 0.00120 1.88820 A46 1.81827 0.00012 0.00001 0.00004 0.00005 1.81832 A47 1.92062 -0.00075 -0.00018 0.00004 -0.00013 1.92048 A48 2.04175 -0.00190 0.00025 -0.00026 -0.00001 2.04173 A49 1.87050 -0.00061 0.00009 0.00011 0.00021 1.87070 A50 1.92384 0.00077 -0.00024 -0.00104 -0.00128 1.92257 A51 1.91176 0.00316 0.00002 0.00059 0.00061 1.91237 A52 1.85844 -0.00066 -0.00002 -0.00024 -0.00026 1.85819 A53 1.89036 -0.00024 -0.00010 0.00028 0.00017 1.89053 A54 1.96359 -0.00145 0.00009 -0.00197 -0.00188 1.96171 A55 1.90026 -0.00092 -0.00020 0.00101 0.00082 1.90108 A56 1.93776 0.00024 0.00021 0.00038 0.00059 1.93835 A57 1.95423 -0.00016 0.00006 0.00021 0.00027 1.95449 A58 1.86309 -0.00127 -0.00007 0.00018 0.00011 1.86320 A59 1.93762 0.00026 -0.00019 -0.00009 -0.00028 1.93734 A60 1.78069 0.00100 0.00010 -0.00027 -0.00017 1.78052 A61 1.95499 -0.00044 0.00016 -0.00024 -0.00008 1.95492 A62 1.96625 0.00063 -0.00004 0.00024 0.00019 1.96644 A63 1.76495 -0.00022 -0.00023 0.00012 -0.00011 1.76483 A64 1.97745 -0.00002 0.00015 0.00016 0.00031 1.97775 A65 1.91812 0.00015 0.00008 -0.00028 -0.00020 1.91792 A66 1.95117 -0.00070 -0.00006 -0.00001 -0.00007 1.95110 A67 1.94244 0.00087 0.00010 0.00037 0.00047 1.94291 A68 1.90678 -0.00005 -0.00004 -0.00031 -0.00035 1.90643 A69 1.99688 -0.00074 -0.00029 -0.00149 -0.00182 1.99506 A70 2.09417 0.00001 0.00029 0.00147 0.00172 2.09590 A71 2.19128 0.00072 0.00012 0.00047 0.00057 2.19185 A72 2.24712 0.00026 0.00073 0.00175 0.00247 2.24959 A73 1.87220 -0.00008 -0.00019 -0.00027 -0.00044 1.87176 A74 2.16386 -0.00018 -0.00054 -0.00150 -0.00205 2.16181 A75 2.11772 0.00021 0.00024 0.00085 0.00110 2.11882 A76 2.17508 0.00011 -0.00045 -0.00136 -0.00181 2.17327 A77 1.99039 -0.00032 0.00022 0.00051 0.00070 1.99109 A78 1.91630 0.00017 0.00016 0.00040 0.00056 1.91687 A79 2.27834 -0.00047 -0.00042 -0.00116 -0.00157 2.27676 A80 2.08757 0.00031 0.00030 0.00085 0.00113 2.08870 A81 1.97342 0.00048 -0.00004 0.00022 0.00019 1.97362 A82 2.10527 -0.00027 -0.00009 -0.00055 -0.00066 2.10462 A83 2.20447 -0.00021 0.00014 0.00035 0.00048 2.20495 D1 -1.94050 0.00001 -0.00683 0.01784 0.01101 -1.92949 D2 2.42570 -0.00112 -0.00486 0.02144 0.01658 2.44228 D3 0.15953 -0.00160 -0.00446 0.02010 0.01564 0.17517 D4 -3.10170 -0.00150 0.00409 -0.02944 -0.02534 -3.12705 D5 -1.22306 -0.00112 0.00398 -0.02867 -0.02468 -1.24774 D6 1.02443 0.00100 0.00272 -0.03123 -0.02852 0.99592 D7 2.72132 0.00055 0.00079 -0.00227 -0.00148 2.71984 D8 0.82701 -0.00037 0.00222 -0.00314 -0.00092 0.82609 D9 -1.33209 -0.00127 0.00160 -0.00056 0.00104 -1.33106 D10 -2.48828 -0.00303 -0.00350 -0.03597 -0.03948 -2.52776 D11 -0.66301 -0.00084 -0.00385 -0.03582 -0.03967 -0.70268 D12 1.59778 -0.00213 -0.00453 -0.03909 -0.04362 1.55416 D13 3.12123 0.00076 0.00543 0.02238 0.02781 -3.13414 D14 1.27326 0.00043 0.00520 0.02452 0.02973 1.30299 D15 -1.02667 0.00080 0.00605 0.02530 0.03135 -0.99532 D16 0.97772 -0.00260 0.01353 0.03921 0.05275 1.03047 D17 2.71522 0.00229 0.01346 0.03769 0.05115 2.76637 D18 -1.25052 0.00010 0.01358 0.03980 0.05338 -1.19714 D19 -1.33372 -0.00017 -0.00180 0.05084 0.04904 -1.28468 D20 3.10726 -0.00044 -0.00213 0.04552 0.04340 -3.13252 D21 0.90927 -0.00086 -0.00015 0.05191 0.05176 0.96103 D22 0.83935 0.00021 0.00298 -0.03350 -0.03052 0.80883 D23 2.71870 0.00002 0.00267 -0.03157 -0.02892 2.68978 D24 -1.27254 0.00009 0.00216 -0.02976 -0.02758 -1.30012 D25 -1.72521 -0.00082 -0.02155 -0.04930 -0.07086 -1.79607 D26 2.67722 0.00007 -0.02225 -0.04865 -0.07091 2.60631 D27 0.36279 0.00030 -0.02320 -0.05516 -0.07835 0.28444 D28 2.95429 -0.00432 0.00347 0.00303 0.00650 2.96079 D29 0.86112 -0.00251 0.00345 0.00258 0.00603 0.86715 D30 -1.22753 -0.00102 0.00325 0.00235 0.00559 -1.22193 D31 -1.15629 0.00028 -0.00019 0.00088 0.00069 -1.15559 D32 -3.09108 -0.00012 -0.00030 0.00101 0.00071 -3.09037 D33 1.04304 -0.00022 -0.00008 0.00066 0.00058 1.04362 D34 -2.65296 0.00020 -0.00086 0.00092 0.00006 -2.65290 D35 -0.46948 -0.00066 -0.00054 0.00126 0.00072 -0.46875 D36 1.59264 -0.00006 -0.00089 0.00009 -0.00080 1.59183 D37 2.18128 0.00042 0.00049 -0.00362 -0.00313 2.17815 D38 0.05361 0.00077 0.00038 -0.00145 -0.00106 0.05255 D39 -2.03157 0.00098 0.00020 -0.00191 -0.00170 -2.03328 D40 -0.08085 0.00048 0.02457 0.11380 0.13857 0.05772 D41 3.10270 0.00051 0.02190 0.10258 0.12467 -3.05582 D42 -2.95091 -0.00050 -0.01199 -0.05500 -0.06718 -3.01809 D43 0.23263 -0.00047 -0.01466 -0.06622 -0.08108 0.15155 D44 0.67926 0.00086 -0.01062 -0.03792 -0.04855 0.63071 D45 -1.36481 0.00009 -0.01082 -0.03867 -0.04950 -1.41431 D46 2.74904 0.00094 -0.01076 -0.03719 -0.04795 2.70108 D47 -2.57769 0.00068 -0.00399 -0.02193 -0.02593 -2.60361 D48 1.66143 -0.00009 -0.00419 -0.02269 -0.02687 1.63455 D49 -0.50791 0.00076 -0.00413 -0.02120 -0.02533 -0.53324 D50 -0.10514 -0.00000 0.00428 0.00912 0.01345 -0.09169 D51 3.04066 -0.00031 0.00531 0.01198 0.01736 3.05801 D52 3.13300 0.00030 -0.00118 -0.00406 -0.00525 3.12775 D53 -0.00439 -0.00001 -0.00015 -0.00120 -0.00135 -0.00573 D54 -3.04447 -0.00002 -0.00512 -0.01159 -0.01663 -3.06109 D55 0.10381 -0.00003 -0.00583 -0.01389 -0.01966 0.08416 D56 0.00485 0.00003 0.00030 0.00149 0.00179 0.00664 D57 -3.13006 0.00003 -0.00041 -0.00080 -0.00124 -3.13129 D58 3.11959 0.00008 -0.00328 -0.01435 -0.01761 3.10197 D59 -0.06667 0.00004 -0.00042 -0.00238 -0.00280 -0.06946 D60 0.53681 -0.00008 -0.00590 -0.02239 -0.02828 0.50854 D61 -2.64944 -0.00013 -0.00304 -0.01042 -0.01346 -2.66290 D62 -3.07831 -0.00042 0.00189 0.00352 0.00541 -3.07290 D63 0.05844 -0.00006 0.00071 0.00023 0.00093 0.05937 D64 -0.48152 -0.00026 0.00415 0.01051 0.01467 -0.46685 D65 2.65523 0.00010 0.00296 0.00722 0.01019 2.66542 D66 -3.13807 0.00005 0.00044 0.01119 0.01166 -3.12642 D67 0.05048 0.00012 -0.00255 -0.00132 -0.00387 0.04661 D68 3.12194 -0.00007 0.00511 0.00957 0.01466 3.13660 D69 -0.02005 -0.00024 0.00472 0.00639 0.01110 -0.00895 D70 0.00020 0.00003 0.00021 0.00031 0.00052 0.00071 D71 -3.09268 -0.00021 -0.00075 -0.00183 -0.00258 -3.09526 D72 -0.00315 -0.00004 -0.00032 -0.00112 -0.00144 -0.00459 D73 3.13130 -0.00003 0.00044 0.00133 0.00180 3.13310 D74 0.89775 0.00217 0.00250 0.00787 0.01038 0.90813 D75 2.96108 0.00252 0.00255 0.00673 0.00928 2.97036 D76 -1.16643 0.00117 0.00273 0.00660 0.00934 -1.15709 D77 2.97887 0.00082 0.00136 0.00624 0.00760 2.98648 D78 -1.24098 0.00118 0.00140 0.00510 0.00650 -1.23448 D79 0.91469 -0.00018 0.00159 0.00498 0.00656 0.92126 D80 -1.16567 -0.00053 0.00337 0.00902 0.01239 -1.15329 D81 0.89765 -0.00018 0.00341 0.00788 0.01129 0.90894 D82 3.05333 -0.00153 0.00360 0.00775 0.01135 3.06468 D83 0.68953 0.00037 0.00042 -0.00053 -0.00011 0.68943 D84 2.78006 -0.00061 0.00028 -0.00039 -0.00012 2.77995 D85 -1.36466 -0.00058 0.00039 -0.00089 -0.00050 -1.36516 D86 2.77076 0.00244 0.00062 0.00082 0.00144 2.77220 D87 -1.42189 0.00147 0.00048 0.00095 0.00143 -1.42046 D88 0.71657 0.00150 0.00058 0.00046 0.00104 0.71761 D89 -1.37036 0.00081 0.00073 -0.00010 0.00063 -1.36973 D90 0.72017 -0.00016 0.00059 0.00003 0.00062 0.72080 D91 2.85863 -0.00014 0.00070 -0.00046 0.00024 2.85887 D92 -1.60472 0.00063 -0.00007 0.00090 0.00083 -1.60390 D93 0.38154 -0.00037 -0.00007 0.00104 0.00097 0.38251 D94 2.48865 0.00076 0.00001 0.00104 0.00106 2.48971 D95 2.58401 -0.00198 -0.00013 0.00147 0.00134 2.58534 D96 -1.71291 -0.00298 -0.00013 0.00162 0.00148 -1.71143 D97 0.39420 -0.00185 -0.00005 0.00162 0.00157 0.39576 D98 0.44936 0.00008 -0.00009 0.00129 0.00119 0.45056 D99 2.43563 -0.00092 -0.00009 0.00144 0.00134 2.43697 D100 -1.74045 0.00021 -0.00001 0.00143 0.00142 -1.73902 D101 1.41613 -0.00040 -0.00010 -0.00009 -0.00020 1.41593 D102 -0.69306 0.00008 -0.00012 -0.00034 -0.00046 -0.69352 D103 -2.83066 0.00002 -0.00010 -0.00020 -0.00030 -2.83096 D104 -0.63666 -0.00016 -0.00019 -0.00027 -0.00046 -0.63712 D105 -2.74585 0.00031 -0.00020 -0.00052 -0.00073 -2.74657 D106 1.39974 0.00026 -0.00018 -0.00038 -0.00056 1.39918 D107 -2.73592 -0.00055 -0.00042 0.00006 -0.00036 -2.73628 D108 1.43808 -0.00008 -0.00043 -0.00019 -0.00062 1.43746 D109 -0.69952 -0.00014 -0.00041 -0.00004 -0.00046 -0.69998 D110 0.00277 -0.00001 -0.00003 0.00060 0.00057 0.00334 D111 3.10178 0.00018 0.00079 0.00240 0.00320 3.10498 D112 -3.13487 -0.00030 0.00093 0.00328 0.00422 -3.13065 D113 -0.03585 -0.00012 0.00175 0.00508 0.00684 -0.02901 D114 -0.04021 0.00033 -0.00362 -0.00903 -0.01266 -0.05287 D115 -3.12908 0.00008 -0.00466 -0.01132 -0.01599 3.13811 D116 3.10179 0.00051 -0.00322 -0.00574 -0.00898 3.09281 D117 0.01292 0.00025 -0.00426 -0.00803 -0.01230 0.00062 Item Value Threshold Converged? Maximum Force 0.006332 0.002500 NO RMS Force 0.001147 0.001667 YES Maximum Displacement 0.239472 0.010000 NO RMS Displacement 0.067095 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877387 0.000000 3 P 2.754040 5.289019 0.000000 4 O 1.595651 1.662254 4.075038 0.000000 5 O 1.626530 3.798390 1.662355 2.537679 0.000000 6 O 3.884245 1.594093 6.472122 2.418748 4.918793 7 O 1.578082 3.972011 3.241882 2.479895 2.546857 8 O 3.116019 1.611706 5.578548 2.579551 4.397896 9 O 3.255512 5.406378 1.589993 4.597001 2.563266 10 O 4.057489 6.238897 1.586184 5.084864 2.560493 11 O 8.657598 6.277892 11.208386 7.149495 9.600031 12 O 6.029244 4.264768 8.687640 4.704490 7.198051 13 O 1.496389 3.168651 3.142541 2.608827 2.562817 14 O 3.674424 1.469178 5.529050 2.636739 4.065433 15 O 3.083155 5.925756 1.485317 4.511807 2.548329 16 O 8.326974 8.333041 10.570880 8.188766 9.878538 17 N 4.231030 4.245908 6.639198 4.244386 5.854951 18 N 7.322400 6.018446 10.007067 6.322597 8.709875 19 N 5.366047 4.450668 8.047696 4.691858 6.911170 20 N 6.198229 6.201437 8.530904 6.107493 7.794940 21 N 8.617382 7.833720 11.174096 7.920517 10.087972 22 C 5.256645 2.642429 7.834718 3.836729 6.288540 23 C 7.300184 5.556402 9.994127 6.060746 8.552357 24 C 6.206027 3.901120 8.799061 4.725354 7.219090 25 C 7.633727 5.181632 10.257710 6.189761 8.690559 26 C 7.905474 5.740818 10.629804 6.620339 9.157093 27 C 5.200078 4.924089 7.702830 4.949071 6.813043 28 C 6.570167 5.606183 9.228910 5.808605 8.067236 29 C 7.343920 7.159098 9.722309 7.086965 8.912493 30 C 7.468181 6.837569 10.015145 6.900645 8.995141 31 C 8.504444 7.387483 11.133665 7.591460 9.902428 32 H 2.122609 4.826889 2.773360 3.322356 2.608902 33 H 2.756979 2.163012 4.940991 2.734798 3.970905 34 H 4.554441 6.847975 2.141489 5.551373 3.092515 35 H 2.806240 4.793686 2.142667 4.143242 2.619041 36 H 8.689211 6.237354 11.130154 7.129501 9.489931 37 H 3.609391 3.297695 6.133100 3.482053 5.214507 38 H 4.393800 4.926045 6.507794 4.748286 5.969596 39 H 4.696484 3.559502 7.428410 3.825248 6.170275 40 H 5.648403 2.825205 8.045194 4.208606 6.475736 41 H 5.467542 2.957599 8.109023 4.246611 6.667484 42 H 8.020113 6.337900 10.646619 6.731726 9.177740 43 H 6.329161 4.115735 8.765715 4.768328 7.136027 44 H 7.865156 5.204300 10.444392 6.443557 8.887645 45 H 8.990641 6.819895 11.717393 7.707909 10.244968 46 H 7.603336 5.458521 10.345156 6.440867 8.944411 47 H 9.344016 8.096720 11.966631 8.333063 10.678150 6 7 8 9 10 6 O 0.000000 7 O 4.494438 0.000000 8 O 2.501716 4.123088 0.000000 9 O 6.807399 4.133376 5.385508 0.000000 10 O 7.429111 4.580979 6.779734 2.459158 0.000000 11 O 4.829684 8.949415 6.866527 11.622529 12.022738 12 O 2.701651 6.046482 4.670491 9.197638 9.712698 13 O 4.412208 2.639022 2.715016 2.888519 4.554961 14 O 2.645164 5.009319 2.632201 5.487243 6.179011 15 O 6.884672 2.811486 6.071667 2.665570 2.625366 16 O 7.615417 7.557867 7.501408 10.882007 12.063769 17 N 4.225253 4.118114 3.121093 6.665602 8.142045 18 N 4.644822 7.015905 5.896412 10.475136 11.221715 19 N 3.580374 5.169810 3.877898 8.326346 9.402866 20 N 5.711969 5.644148 5.264988 8.733535 10.040082 21 N 6.626898 8.014486 7.446289 11.653482 12.503017 22 C 1.457921 5.902730 3.187134 8.033622 8.765831 23 C 4.035906 7.216216 5.725059 10.464926 11.079117 24 C 2.388715 6.556944 4.527510 9.195210 9.697649 25 C 3.788163 8.010705 5.579727 10.551328 11.172741 26 C 4.333737 8.082791 5.789777 10.910843 11.702716 27 C 4.450143 4.863557 4.026907 7.888160 9.171676 28 C 4.485031 6.206681 5.196858 9.614032 10.551921 29 C 6.405818 6.685299 6.376333 10.033089 11.193525 30 C 5.805838 6.905883 6.293532 10.411242 11.399539 31 C 6.022835 8.032464 7.211385 11.650391 12.372907 32 H 5.457579 0.986610 4.923064 3.793628 4.119911 33 H 3.354385 3.906590 0.985427 4.562798 6.187683 34 H 7.910546 4.787411 7.451255 3.281364 0.971909 35 H 6.210086 3.817315 4.561902 0.983369 3.302111 36 H 4.877884 9.079543 7.008146 11.556553 11.831780 37 H 3.454472 3.835678 2.113487 6.100574 7.577206 38 H 5.100183 4.162885 3.731584 6.459321 8.065874 39 H 2.591339 4.639028 3.257768 7.763969 8.703673 40 H 2.095113 6.501348 3.567132 8.159939 8.834494 41 H 2.080023 6.112145 2.909977 8.152902 9.166793 42 H 4.762733 7.848251 6.676326 11.228887 11.656693 43 H 2.668808 6.677107 5.070070 9.284832 9.515048 44 H 4.037452 8.430785 5.520819 10.589862 11.334350 45 H 5.414364 9.129049 6.839826 11.997020 12.789184 46 H 4.235230 7.851415 5.224440 10.490549 11.497853 47 H 6.642185 8.883273 8.052189 12.534338 13.144545 11 12 13 14 15 11 O 0.000000 12 O 3.153249 0.000000 13 O 9.193314 6.629081 0.000000 14 O 6.714344 5.287008 3.862493 0.000000 15 O 11.531286 8.773141 3.579474 6.468575 0.000000 16 O 8.872827 6.432364 8.313160 9.764958 9.901816 17 N 7.678345 4.851310 3.887637 5.607540 6.416896 18 N 4.324225 2.330147 7.729302 7.228661 9.823466 19 N 5.691698 2.902752 5.498201 5.828909 7.876994 20 N 7.964975 5.207988 6.074298 7.623648 8.030735 21 N 6.367516 4.529328 8.925297 9.160031 10.732734 22 C 3.735934 2.415268 5.576541 3.274646 8.300170 23 C 2.912122 1.433928 7.791452 6.573047 9.996351 24 C 2.464768 1.433598 6.740518 4.579660 9.119407 25 C 1.421125 2.391850 8.019245 5.719206 10.596022 26 C 2.368519 2.343055 8.195396 6.553944 10.793570 27 C 7.088048 4.259694 5.109154 6.340371 7.382558 28 C 5.390083 2.880549 6.825512 6.942519 8.968022 29 C 7.820179 5.283029 7.368116 8.584361 9.169278 30 C 6.502088 4.175015 7.665455 8.215601 9.585324 31 C 5.138869 3.621516 8.918490 8.618795 10.823443 32 H 9.925606 7.015714 2.977405 5.745560 1.977279 33 H 7.844782 5.588796 1.950837 2.931495 5.482853 34 H 12.404017 10.044932 5.224602 6.871945 2.675435 35 H 11.028132 8.582577 2.066329 4.990155 3.008227 36 H 0.970267 3.638374 9.278578 6.482443 11.548504 37 H 7.280386 4.561211 3.229627 4.621931 6.122516 38 H 8.682533 5.822078 3.880127 6.235319 6.156879 39 H 5.236416 2.298504 4.980441 4.934792 7.376132 40 H 3.925688 3.364869 5.924659 2.925044 8.684973 41 H 4.137008 2.746216 5.524627 3.705046 8.527912 42 H 2.730984 2.082131 8.644585 7.286863 10.617460 43 H 2.547982 2.061126 7.049666 4.604496 9.132227 44 H 2.085691 3.282340 8.098944 5.535148 10.905332 45 H 2.500297 3.304487 9.266769 7.584969 11.859445 46 H 3.315960 2.740323 7.703778 6.318673 10.518480 47 H 4.946917 4.048483 9.832575 9.249970 11.681342 16 17 18 19 20 16 O 0.000000 17 N 4.601027 0.000000 18 N 4.598205 4.794967 0.000000 19 N 4.095091 2.323386 2.485489 0.000000 20 N 2.297342 2.303763 4.088757 2.402023 0.000000 21 N 3.061050 5.445339 2.253279 3.582308 3.763392 22 C 7.827818 4.845437 4.346106 3.766793 6.086002 23 C 6.009375 5.417854 1.442895 3.162045 5.231836 24 C 7.671792 5.540790 3.547576 3.881102 6.279397 25 C 8.026947 6.431288 3.697738 4.576437 6.892514 26 C 6.763151 5.886628 2.539064 3.800169 5.899205 27 C 3.478212 1.361894 3.667504 1.403470 1.296847 28 C 3.594946 3.555056 1.374895 1.380088 2.729582 29 C 1.219709 3.622282 3.607932 2.876109 1.412436 30 C 2.383868 4.084174 2.214730 2.431849 2.419143 31 C 4.269309 5.733893 1.396970 3.551805 4.493663 32 H 8.083837 4.797180 7.908587 6.036615 6.246811 33 H 7.875528 3.307881 6.730380 4.557719 5.587059 34 H 12.293420 8.602350 11.515187 9.788979 10.366984 35 H 10.137872 5.823798 9.777764 7.556361 7.948176 36 H 9.681905 8.159547 5.139634 6.307518 8.646507 37 H 5.511623 1.007846 4.964476 2.524727 3.227546 38 H 4.669749 1.006865 5.651527 3.232988 2.479846 39 H 5.036400 2.554653 2.762297 1.014391 3.261869 40 H 8.893639 5.724194 5.358450 4.831131 7.112441 41 H 7.277159 4.298746 4.146811 3.298940 5.510745 42 H 6.584298 6.387840 2.053914 4.123452 6.059283 43 H 8.478833 6.303344 4.297678 4.737596 7.104607 44 H 8.636659 6.715627 4.554132 5.095610 7.378375 45 H 7.122955 6.794415 3.024086 4.659530 6.559656 46 H 6.326626 5.217626 2.698521 3.320059 5.313084 47 H 5.191008 6.775357 2.159085 4.541904 5.572377 21 22 23 24 25 21 N 0.000000 22 C 6.484048 0.000000 23 C 3.629087 3.462946 0.000000 24 C 5.797246 1.522015 2.347181 0.000000 25 C 5.853229 2.553571 2.365999 1.550908 0.000000 26 C 4.507966 3.287070 1.534732 2.393799 1.528935 27 C 4.090221 4.862233 4.535441 5.199887 5.936396 28 C 2.259168 4.449004 2.549292 4.092899 4.501508 29 C 2.592835 6.611812 4.963605 6.494188 6.914024 30 C 1.384916 5.819395 3.629978 5.431998 5.721345 31 C 1.303217 5.724670 2.526449 4.824432 4.767318 32 H 8.771238 6.871279 8.166485 7.538977 8.996942 33 H 8.137749 4.147716 6.651605 5.489961 6.564038 34 H 12.727909 9.289905 11.403841 10.110526 11.619737 35 H 10.940589 7.379604 9.801553 8.591152 9.894226 36 H 7.242623 3.821325 3.700082 2.684308 1.962548 37 H 5.986559 4.127775 5.320453 5.024698 5.994919 38 H 6.031242 5.802779 6.370483 6.533845 7.437637 39 H 4.296217 2.939121 3.000782 3.151841 4.111836 40 H 7.525465 1.094566 4.350949 2.168177 2.897897 41 H 6.136759 1.094741 3.492245 2.179275 2.764127 42 H 3.901088 4.223520 1.096328 2.865826 2.750521 43 H 6.522066 2.145681 3.048298 1.097329 2.198295 44 H 6.648938 2.615169 3.341359 2.212228 1.100005 45 H 4.641095 4.320063 2.207709 3.355930 2.183809 46 H 4.481775 3.196176 2.167419 2.806276 2.180356 47 H 2.131024 6.229215 2.800362 5.129528 4.871362 26 27 28 29 30 26 C 0.000000 27 C 5.138764 0.000000 28 C 3.410458 2.335263 0.000000 29 C 5.722590 2.377470 2.461453 0.000000 30 C 4.472352 2.723345 1.375910 1.470493 0.000000 31 C 3.475562 4.458146 2.193788 3.582150 2.136172 32 H 9.056483 5.592861 7.054405 7.307444 7.652910 33 H 6.755440 4.440020 5.920284 6.816576 6.914763 34 H 12.129887 9.556656 10.869851 11.462971 11.668503 35 H 10.187608 7.087103 8.875668 9.275374 9.670698 36 H 3.225420 7.690101 6.141283 8.595966 7.314414 37 H 5.673083 2.088185 3.890750 4.459030 4.684809 38 H 6.865967 2.025514 4.349846 3.889113 4.649408 39 H 3.667142 2.104427 2.060943 3.821727 3.287215 40 H 3.954999 5.869733 5.524962 7.678906 6.892395 41 H 3.088121 4.311993 4.063910 6.077382 5.380067 42 H 2.171825 5.459432 3.348330 5.633003 4.222000 43 H 3.277478 6.021607 4.924846 7.313284 6.234335 44 H 2.200915 6.370501 5.195984 7.515085 6.420865 45 H 1.091821 5.946561 4.045352 6.194645 4.880337 46 H 1.094957 4.538400 3.147683 5.271596 4.199183 47 H 3.649788 5.521999 3.222478 4.611792 3.194122 31 32 33 34 35 31 C 0.000000 32 H 8.867165 0.000000 33 H 8.006071 4.563904 0.000000 34 H 12.611340 4.225614 6.910323 0.000000 35 H 10.959068 3.641653 3.687463 4.109615 0.000000 36 H 6.018622 10.044237 7.964525 12.214745 11.013799 37 H 6.074900 4.596770 2.364673 8.104630 5.242285 38 H 6.475797 4.662804 3.667735 8.510935 5.621805 39 H 4.022837 5.571776 4.022947 9.098874 7.036314 40 H 6.714318 7.436597 4.448026 9.407780 7.547450 41 H 5.504005 7.068605 3.883450 9.739856 7.401940 42 H 2.645582 8.780492 7.600959 11.918011 10.619479 43 H 5.490923 7.632882 5.980502 9.873187 8.778093 44 H 5.639417 9.411561 6.483921 11.856735 9.905419 45 H 3.563504 10.097258 7.800118 13.207122 11.265277 46 H 3.700996 8.811178 6.157201 11.982353 9.706386 47 H 1.082334 9.728133 8.888957 13.359044 11.867313 36 37 38 39 40 36 H 0.000000 37 H 7.667235 0.000000 38 H 9.162417 1.747198 0.000000 39 H 5.732411 2.385760 3.526237 0.000000 40 H 3.773241 4.915640 6.642464 4.007894 0.000000 41 H 4.400345 3.625049 5.258128 2.674208 1.790983 42 H 3.509946 6.312540 7.318049 3.944741 5.006145 43 H 2.429719 5.745715 7.267891 3.923867 2.445712 44 H 2.341003 6.187794 7.707675 4.632738 2.627144 45 H 3.440240 6.654082 7.748197 4.658479 4.884501 46 H 4.081519 5.016883 6.174574 3.321003 3.905440 47 H 5.838001 7.061410 7.540003 4.902112 7.143541 41 42 43 44 45 41 H 0.000000 42 H 4.429066 0.000000 43 H 3.070847 3.240283 0.000000 44 H 2.662115 3.820408 2.827710 0.000000 45 H 4.101714 2.451810 4.105988 2.710246 0.000000 46 H 2.640499 3.061997 3.849059 2.452370 1.782840 47 H 6.105645 2.512078 5.679562 5.787609 3.473859 46 47 46 H 0.000000 47 H 4.112658 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.022733 0.205488 -0.173165 2 15 0 -1.159072 -1.790765 0.732980 3 15 0 -5.727250 0.528911 -0.580251 4 8 0 -1.916459 -0.909223 -0.455438 5 8 0 -4.397531 -0.456398 -0.736581 6 8 0 0.255223 -1.870980 0.001906 7 8 0 -2.651167 1.336097 -1.209507 8 8 0 -0.889273 -0.715473 1.902831 9 8 0 -6.056051 0.487399 0.974820 10 8 0 -6.916809 -0.333826 -1.177422 11 8 0 4.530513 -3.984870 -0.759154 12 8 0 2.734699 -1.400946 -0.962555 13 8 0 -3.183855 0.587900 1.264534 14 8 0 -1.849095 -3.033149 1.105585 15 8 0 -5.420119 1.822130 -1.243141 16 8 0 3.903521 4.809526 0.237110 17 7 0 0.395187 2.093737 1.455932 18 7 0 4.276601 0.331852 -0.739994 19 7 0 2.233619 1.077239 0.463450 20 7 0 2.160092 3.446265 0.853352 21 7 0 5.295097 2.334842 -0.907216 22 6 0 1.359861 -2.582879 0.633181 23 6 0 4.130044 -1.101137 -0.823709 24 6 0 2.457658 -2.696522 -0.414893 25 6 0 3.791873 -3.216446 0.180811 26 6 0 4.570544 -1.918725 0.398138 27 6 0 1.629064 2.264265 0.905276 28 6 0 3.461902 1.261603 -0.138192 29 6 0 3.427557 3.687281 0.278530 30 6 0 4.089841 2.481542 -0.241010 31 6 0 5.376714 1.065448 -1.190678 32 1 0 -3.450286 1.881007 -1.404142 33 1 0 -1.738110 -0.319540 2.209066 34 1 0 -7.155309 -0.038008 -2.071969 35 1 0 -5.236167 0.609762 1.503813 36 1 0 4.038328 -4.797747 -0.955121 37 1 0 -0.026394 1.187232 1.583490 38 1 0 -0.118281 2.929073 1.684715 39 1 0 1.661681 0.300443 0.149663 40 1 0 1.021461 -3.573747 0.952150 41 1 0 1.688315 -2.005626 1.503443 42 1 0 4.675653 -1.430965 -1.715595 43 1 0 2.108484 -3.346762 -1.226925 44 1 0 3.635651 -3.778380 1.113462 45 1 0 5.647594 -2.093757 0.435547 46 1 0 4.255007 -1.414282 1.317326 47 1 0 6.184912 0.577182 -1.719695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1965579 0.0666802 0.0539943 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4111.5852831199 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66608231 A.U. after 12 cycles Convg = 0.6987D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006309538 RMS 0.001192453 Step number 48 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 3.25D-01 DXMaxT set to 9.74D-01 Eigenvalues --- 0.00069 0.00379 0.00507 0.00658 0.00739 Eigenvalues --- 0.01039 0.01107 0.01256 0.01649 0.01855 Eigenvalues --- 0.02271 0.02332 0.02374 0.02633 0.02745 Eigenvalues --- 0.02822 0.03048 0.03057 0.03302 0.03606 Eigenvalues --- 0.03701 0.03814 0.04357 0.04582 0.04794 Eigenvalues --- 0.04979 0.05106 0.05284 0.05500 0.05557 Eigenvalues --- 0.05694 0.05850 0.06006 0.06082 0.06408 Eigenvalues --- 0.06815 0.07288 0.07518 0.07812 0.08415 Eigenvalues --- 0.09158 0.11424 0.11633 0.11829 0.12163 Eigenvalues --- 0.13655 0.14068 0.14428 0.14644 0.15110 Eigenvalues --- 0.15381 0.15724 0.15968 0.15981 0.16032 Eigenvalues --- 0.16102 0.16266 0.16328 0.16821 0.17006 Eigenvalues --- 0.17471 0.17859 0.18351 0.18675 0.20504 Eigenvalues --- 0.20827 0.20880 0.22007 0.22172 0.23206 Eigenvalues --- 0.23663 0.24007 0.24185 0.24388 0.24948 Eigenvalues --- 0.25016 0.25061 0.25098 0.25635 0.26416 Eigenvalues --- 0.27507 0.27590 0.28480 0.30043 0.33910 Eigenvalues --- 0.34069 0.34273 0.34298 0.34310 0.34384 Eigenvalues --- 0.34489 0.36949 0.38124 0.38898 0.39603 Eigenvalues --- 0.40482 0.41667 0.44062 0.44389 0.46478 Eigenvalues --- 0.48259 0.50261 0.51087 0.51816 0.54434 Eigenvalues --- 0.55742 0.56439 0.58883 0.59927 0.61057 Eigenvalues --- 0.61367 0.62202 0.64285 0.66755 0.68186 Eigenvalues --- 0.74425 0.75127 0.76899 0.78767 0.80070 Eigenvalues --- 0.82268 0.86569 0.91726 0.93854 0.95625 Eigenvalues --- 0.97949 0.98198 0.99900 1.00043 1.02070 Eigenvalues --- 1.09037 1.19413 1.46478 3.65144 24.44952 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.596 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.11022 -0.11022 Cosine: 0.596 > 0.500 Length: 1.705 GDIIS step was calculated using 2 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.09467629 RMS(Int)= 0.00527036 Iteration 2 RMS(Cart)= 0.00775868 RMS(Int)= 0.00262259 Iteration 3 RMS(Cart)= 0.00012074 RMS(Int)= 0.00262023 Iteration 4 RMS(Cart)= 0.00000216 RMS(Int)= 0.00262023 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00262023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01534 0.00118 -0.00025 -0.00275 -0.00300 3.01234 R2 3.07370 0.00160 -0.00033 -0.00831 -0.00864 3.06505 R3 2.98214 0.00267 -0.00000 0.00319 0.00319 2.98533 R4 2.82776 0.00042 0.00001 -0.00146 -0.00146 2.82631 R5 3.14120 0.00072 -0.00016 -0.00297 -0.00313 3.13807 R6 3.01240 0.00142 -0.00036 -0.00693 -0.00729 3.00511 R7 3.04568 0.00001 0.00033 0.00603 0.00636 3.05205 R8 2.77634 0.00038 0.00004 0.00087 0.00091 2.77726 R9 3.14140 0.00070 0.00045 0.00809 0.00855 3.14994 R10 3.00465 -0.00305 0.00004 -0.00032 -0.00028 3.00437 R11 2.99745 0.00128 -0.00011 -0.00214 -0.00225 2.99521 R12 2.80684 0.00117 0.00007 0.00051 0.00057 2.80742 R13 2.75507 -0.00219 0.00071 0.00895 0.00966 2.76473 R14 1.86442 0.00317 -0.00001 -0.00034 -0.00036 1.86406 R15 1.86219 0.00083 -0.00015 -0.00123 -0.00138 1.86081 R16 1.85830 0.00060 0.00012 0.00028 0.00040 1.85870 R17 1.83664 0.00091 0.00005 0.00077 0.00082 1.83746 R18 2.68554 -0.00044 -0.00003 -0.00044 -0.00048 2.68506 R19 1.83354 -0.00004 -0.00000 0.00001 0.00001 1.83355 R20 2.70973 0.00095 -0.00008 -0.00251 -0.00259 2.70714 R21 2.70911 0.00100 -0.00001 -0.00019 -0.00020 2.70891 R22 2.30492 -0.00016 0.00007 0.00107 0.00114 2.30606 R23 2.57361 0.00081 -0.00078 -0.00937 -0.01015 2.56346 R24 1.90455 0.00077 -0.00017 -0.00122 -0.00139 1.90316 R25 1.90270 0.00064 -0.00018 -0.00163 -0.00181 1.90089 R26 2.72668 0.00068 0.00012 0.00234 0.00245 2.72913 R27 2.59817 -0.00043 0.00005 0.00079 0.00088 2.59906 R28 2.63989 0.00020 0.00008 0.00100 0.00113 2.64102 R29 2.65217 -0.00079 0.00006 0.00037 0.00046 2.65263 R30 2.60799 -0.00099 -0.00002 -0.00042 -0.00043 2.60756 R31 1.91692 -0.00005 -0.00001 -0.00039 -0.00040 1.91652 R32 2.45068 -0.00028 0.00016 0.00228 0.00245 2.45313 R33 2.66912 0.00018 -0.00031 -0.00492 -0.00525 2.66387 R34 2.61711 -0.00012 -0.00005 -0.00096 -0.00108 2.61604 R35 2.46272 -0.00045 -0.00001 -0.00024 -0.00027 2.46245 R36 2.87619 0.00177 -0.00022 -0.00363 -0.00384 2.87235 R37 2.06843 0.00018 -0.00007 -0.00091 -0.00098 2.06745 R38 2.06876 0.00019 -0.00006 -0.00075 -0.00081 2.06796 R39 2.90022 -0.00011 0.00001 0.00058 0.00060 2.90082 R40 2.07176 0.00008 0.00001 0.00018 0.00018 2.07194 R41 2.93079 0.00043 0.00002 0.00110 0.00112 2.93191 R42 2.07365 -0.00001 -0.00001 -0.00029 -0.00030 2.07335 R43 2.88927 -0.00112 0.00000 -0.00039 -0.00038 2.88888 R44 2.07871 0.00003 0.00000 0.00002 0.00002 2.07873 R45 2.06324 -0.00000 0.00001 0.00009 0.00010 2.06334 R46 2.06917 -0.00001 0.00001 0.00015 0.00015 2.06932 R47 2.60009 0.00023 0.00006 0.00078 0.00080 2.60090 R48 2.77883 0.00012 0.00011 0.00169 0.00177 2.78060 R49 2.04531 0.00013 0.00002 0.00033 0.00035 2.04566 A1 1.81362 0.00082 0.00006 -0.00169 -0.00164 1.81199 A2 1.79373 -0.00058 0.00026 0.00231 0.00256 1.79628 A3 2.00771 -0.00252 0.00011 0.00085 0.00096 2.00867 A4 1.83701 0.00156 -0.00067 -0.00993 -0.01060 1.82641 A5 1.92388 -0.00078 0.00033 0.01008 0.01040 1.93428 A6 2.06373 0.00174 -0.00014 -0.00287 -0.00300 2.06073 A7 1.67403 0.00485 -0.00013 0.00001 -0.00013 1.67390 A8 1.81459 -0.00097 -0.00018 -0.00141 -0.00159 1.81301 A9 1.99960 -0.00184 0.00025 0.00306 0.00331 2.00291 A10 1.79050 0.00072 0.00005 -0.00004 0.00001 1.79051 A11 2.08340 -0.00263 0.00036 0.00477 0.00512 2.08853 A12 2.04735 0.00074 -0.00036 -0.00603 -0.00639 2.04096 A13 1.81514 -0.00025 -0.00019 0.00052 0.00033 1.81547 A14 1.81532 -0.00076 0.00003 -0.00301 -0.00300 1.81232 A15 1.88461 0.00124 -0.00038 -0.00325 -0.00367 1.88094 A16 1.77106 0.00050 0.00062 0.00540 0.00603 1.77709 A17 2.09669 -0.00119 0.00053 0.00789 0.00843 2.10512 A18 2.04948 0.00036 -0.00062 -0.00800 -0.00866 2.04083 A19 2.16507 0.00214 -0.00074 -0.01203 -0.01277 2.15230 A20 1.98486 0.00436 -0.00100 0.00261 0.00161 1.98647 A21 2.09233 -0.00319 -0.00041 -0.00424 -0.00465 2.08768 A22 1.91191 0.00094 -0.00024 -0.00013 -0.00037 1.91154 A23 1.92776 0.00084 -0.00083 -0.01351 -0.01435 1.91342 A24 1.92886 -0.00048 0.00026 0.00898 0.00924 1.93810 A25 1.94443 0.00029 -0.00056 -0.00936 -0.00991 1.93452 A26 1.89963 0.00011 0.00000 0.00038 0.00038 1.90000 A27 1.91772 -0.00054 0.00004 0.00035 0.00039 1.91811 A28 2.14454 -0.00013 0.00091 0.00392 -0.01817 2.12636 A29 2.03759 0.00032 0.00089 0.00470 -0.01758 2.02001 A30 2.09918 -0.00009 0.00154 0.01296 -0.00990 2.08928 A31 2.26114 0.00150 0.00062 0.00978 0.01003 2.27116 A32 2.19296 -0.00138 -0.00043 -0.00682 -0.00765 2.18531 A33 1.82630 -0.00014 -0.00002 0.00005 -0.00012 1.82618 A34 1.99065 -0.00006 0.00008 0.00181 0.00190 1.99256 A35 2.09692 0.00010 0.00005 -0.00045 -0.00050 2.09642 A36 2.05924 -0.00001 0.00044 0.00731 0.00769 2.06693 A37 2.14037 -0.00023 -0.00012 -0.00184 -0.00198 2.13839 A38 1.83621 -0.00017 -0.00002 -0.00015 -0.00019 1.83602 A39 1.85959 0.00631 -0.00010 -0.00075 -0.00086 1.85873 A40 1.91131 -0.00266 -0.00031 -0.00485 -0.00516 1.90615 A41 1.89026 -0.00111 -0.00014 -0.00182 -0.00197 1.88829 A42 1.93485 -0.00323 0.00024 0.00388 0.00411 1.93897 A43 1.95021 0.00016 0.00003 -0.00043 -0.00041 1.94980 A44 1.91606 0.00062 0.00026 0.00354 0.00379 1.91985 A45 1.88820 0.00211 0.00013 0.00286 0.00299 1.89120 A46 1.81832 0.00029 0.00001 0.00121 0.00122 1.81954 A47 1.92048 -0.00076 -0.00001 -0.00000 -0.00002 1.92047 A48 2.04173 -0.00208 -0.00000 -0.00279 -0.00279 2.03894 A49 1.87070 -0.00030 0.00002 0.00008 0.00009 1.87080 A50 1.92257 0.00078 -0.00014 -0.00115 -0.00129 1.92127 A51 1.91237 0.00275 0.00007 0.00126 0.00132 1.91369 A52 1.85819 -0.00053 -0.00003 0.00033 0.00030 1.85848 A53 1.89053 -0.00018 0.00002 -0.00020 -0.00018 1.89034 A54 1.96171 -0.00123 -0.00021 -0.00333 -0.00353 1.95818 A55 1.90108 -0.00081 0.00009 0.00235 0.00244 1.90351 A56 1.93835 0.00011 0.00006 -0.00035 -0.00028 1.93806 A57 1.95449 -0.00020 0.00003 0.00035 0.00038 1.95488 A58 1.86320 -0.00110 0.00001 0.00076 0.00077 1.86397 A59 1.93734 0.00025 -0.00003 -0.00005 -0.00009 1.93725 A60 1.78052 0.00087 -0.00002 -0.00042 -0.00044 1.78008 A61 1.95492 -0.00035 -0.00001 -0.00031 -0.00032 1.95460 A62 1.96644 0.00054 0.00002 -0.00030 -0.00028 1.96616 A63 1.76483 -0.00024 -0.00001 0.00054 0.00052 1.76535 A64 1.97775 0.00002 0.00003 0.00039 0.00043 1.97818 A65 1.91792 0.00014 -0.00002 0.00003 0.00001 1.91793 A66 1.95110 -0.00058 -0.00001 -0.00074 -0.00074 1.95035 A67 1.94291 0.00075 0.00005 0.00098 0.00103 1.94395 A68 1.90643 -0.00006 -0.00004 -0.00104 -0.00108 1.90535 A69 1.99506 -0.00062 -0.00020 -0.00256 -0.00290 1.99216 A70 2.09590 0.00008 0.00019 0.00260 0.00265 2.09855 A71 2.19185 0.00053 0.00006 0.00063 0.00063 2.19247 A72 2.24959 -0.00004 0.00027 0.00487 0.00509 2.25468 A73 1.87176 -0.00002 -0.00005 -0.00106 -0.00102 1.87074 A74 2.16181 0.00006 -0.00023 -0.00383 -0.00409 2.15772 A75 2.11882 0.00009 0.00012 0.00171 0.00186 2.12068 A76 2.17327 0.00026 -0.00020 -0.00299 -0.00317 2.17011 A77 1.99109 -0.00035 0.00008 0.00126 0.00128 1.99237 A78 1.91687 0.00006 0.00006 0.00107 0.00112 1.91799 A79 2.27676 -0.00010 -0.00017 -0.00246 -0.00262 2.27414 A80 2.08870 0.00005 0.00012 0.00185 0.00191 2.09061 A81 1.97362 0.00026 0.00002 0.00005 0.00015 1.97377 A82 2.10462 -0.00011 -0.00007 -0.00094 -0.00107 2.10355 A83 2.20495 -0.00016 0.00005 0.00092 0.00091 2.20586 D1 -1.92949 0.00027 0.00121 -0.01442 -0.01321 -1.94270 D2 2.44228 -0.00149 0.00183 -0.00392 -0.00209 2.44019 D3 0.17517 -0.00156 0.00172 -0.00261 -0.00089 0.17428 D4 -3.12705 -0.00144 -0.00279 0.00263 -0.00017 -3.12721 D5 -1.24774 -0.00123 -0.00272 0.00108 -0.00161 -1.24935 D6 0.99592 0.00151 -0.00314 -0.00285 -0.00602 0.98990 D7 2.71984 0.00081 -0.00016 0.00261 0.00245 2.72229 D8 0.82609 -0.00039 -0.00010 0.00689 0.00680 0.83290 D9 -1.33106 -0.00183 0.00011 0.00370 0.00380 -1.32726 D10 -2.52776 -0.00301 -0.00435 -0.05198 -0.05633 -2.58409 D11 -0.70268 -0.00105 -0.00437 -0.05226 -0.05663 -0.75931 D12 1.55416 -0.00214 -0.00481 -0.05910 -0.06391 1.49025 D13 -3.13414 0.00082 0.00307 0.04573 0.04879 -3.08535 D14 1.30299 0.00044 0.00328 0.04720 0.05047 1.35346 D15 -0.99532 0.00081 0.00346 0.05186 0.05532 -0.94000 D16 1.03047 -0.00286 0.00581 0.08957 0.09539 1.12586 D17 2.76637 0.00225 0.00564 0.08920 0.09484 2.86120 D18 -1.19714 -0.00012 0.00588 0.09098 0.09686 -1.10028 D19 -1.28468 -0.00092 0.00541 0.01465 0.02005 -1.26463 D20 -3.13252 -0.00113 0.00478 0.00962 0.01442 -3.11811 D21 0.96103 -0.00178 0.00571 0.02255 0.02825 0.98927 D22 0.80883 0.00069 -0.00336 -0.00938 -0.01275 0.79608 D23 2.68978 -0.00003 -0.00319 -0.01069 -0.01389 2.67589 D24 -1.30012 0.00001 -0.00304 -0.01054 -0.01357 -1.31369 D25 -1.79607 -0.00044 -0.00781 -0.14452 -0.15235 -1.94842 D26 2.60631 -0.00012 -0.00782 -0.14596 -0.15379 2.45253 D27 0.28444 0.00078 -0.00864 -0.15545 -0.16404 0.12040 D28 2.96079 -0.00404 0.00072 0.01891 0.01963 2.98042 D29 0.86715 -0.00240 0.00066 0.01737 0.01804 0.88519 D30 -1.22193 -0.00093 0.00062 0.01700 0.01762 -1.20431 D31 -1.15559 0.00022 0.00008 -0.00347 -0.00339 -1.15899 D32 -3.09037 -0.00011 0.00008 -0.00356 -0.00348 -3.09385 D33 1.04362 -0.00020 0.00006 -0.00365 -0.00359 1.04002 D34 -2.65290 0.00058 0.00001 0.00379 0.00380 -2.64910 D35 -0.46875 -0.00057 0.00008 0.00274 0.00282 -0.46593 D36 1.59183 0.00014 -0.00009 0.00206 0.00197 1.59380 D37 2.17815 0.00042 -0.00035 -0.00482 -0.00517 2.17298 D38 0.05255 0.00066 -0.00012 -0.00173 -0.00185 0.05070 D39 -2.03328 0.00091 -0.00019 -0.00139 -0.00158 -2.03486 D40 0.05772 0.00088 0.01527 0.24220 0.25402 0.31175 D41 -3.05582 0.00091 0.01374 0.21767 0.22795 -2.82787 D42 -3.01809 -0.00094 -0.00740 -0.13544 -0.13938 3.12572 D43 0.15155 -0.00090 -0.00894 -0.15997 -0.16545 -0.01390 D44 0.63071 0.00087 -0.00535 -0.08449 -0.08985 0.54086 D45 -1.41431 0.00024 -0.00546 -0.08640 -0.09186 -1.50618 D46 2.70108 0.00094 -0.00529 -0.08293 -0.08822 2.61286 D47 -2.60361 0.00061 -0.00286 -0.03449 -0.03734 -2.64096 D48 1.63455 -0.00002 -0.00296 -0.03641 -0.03936 1.59519 D49 -0.53324 0.00068 -0.00279 -0.03293 -0.03572 -0.56896 D50 -0.09169 0.00003 0.00148 0.03521 0.03694 -0.05475 D51 3.05801 -0.00030 0.00191 0.03739 0.03957 3.09759 D52 3.12775 0.00032 -0.00058 -0.00634 -0.00695 3.12081 D53 -0.00573 -0.00001 -0.00015 -0.00417 -0.00431 -0.01004 D54 -3.06109 0.00015 -0.00183 -0.03445 -0.03596 -3.09706 D55 0.08416 0.00012 -0.00217 -0.04247 -0.04440 0.03975 D56 0.00664 0.00004 0.00020 0.00593 0.00611 0.01275 D57 -3.13129 0.00001 -0.00014 -0.00209 -0.00233 -3.13363 D58 3.10197 0.00002 -0.00194 -0.03154 -0.03343 3.06854 D59 -0.06946 -0.00003 -0.00031 -0.00541 -0.00569 -0.07515 D60 0.50854 -0.00003 -0.00312 -0.04974 -0.05282 0.45571 D61 -2.66290 -0.00007 -0.00148 -0.02361 -0.02508 -2.68798 D62 -3.07290 -0.00041 0.00060 0.00229 0.00287 -3.07003 D63 0.05937 -0.00003 0.00010 -0.00019 -0.00014 0.05924 D64 -0.46685 -0.00032 0.00162 0.01752 0.01920 -0.44765 D65 2.66542 0.00006 0.00112 0.01504 0.01620 2.68162 D66 -3.12642 0.00016 0.00128 0.02316 0.02452 -3.10190 D67 0.04661 0.00022 -0.00043 -0.00428 -0.00470 0.04191 D68 3.13660 -0.00024 0.00162 0.02162 0.02319 -3.12340 D69 -0.00895 -0.00033 0.00122 0.01739 0.01859 0.00964 D70 0.00071 0.00004 0.00006 0.00216 0.00219 0.00291 D71 -3.09526 -0.00018 -0.00028 -0.01021 -0.01048 -3.10574 D72 -0.00459 -0.00005 -0.00016 -0.00502 -0.00516 -0.00974 D73 3.13310 -0.00002 0.00020 0.00355 0.00387 3.13697 D74 0.90813 0.00203 0.00114 0.01685 0.01800 0.92613 D75 2.97036 0.00241 0.00102 0.01601 0.01704 2.98739 D76 -1.15709 0.00113 0.00103 0.01498 0.01601 -1.14108 D77 2.98648 0.00084 0.00084 0.01270 0.01354 3.00001 D78 -1.23448 0.00122 0.00072 0.01186 0.01257 -1.22191 D79 0.92126 -0.00006 0.00072 0.01083 0.01155 0.93280 D80 -1.15329 -0.00057 0.00137 0.01975 0.02112 -1.13216 D81 0.90894 -0.00019 0.00124 0.01891 0.02016 0.92910 D82 3.06468 -0.00147 0.00125 0.01788 0.01913 3.08381 D83 0.68943 0.00034 -0.00001 -0.00234 -0.00235 0.68708 D84 2.77995 -0.00049 -0.00001 -0.00270 -0.00271 2.77724 D85 -1.36516 -0.00045 -0.00006 -0.00374 -0.00380 -1.36896 D86 2.77220 0.00201 0.00016 0.00054 0.00070 2.77290 D87 -1.42046 0.00118 0.00016 0.00018 0.00034 -1.42013 D88 0.71761 0.00122 0.00012 -0.00086 -0.00075 0.71686 D89 -1.36973 0.00069 0.00007 -0.00245 -0.00238 -1.37210 D90 0.72080 -0.00015 0.00007 -0.00281 -0.00274 0.71806 D91 2.85887 -0.00011 0.00003 -0.00385 -0.00382 2.85505 D92 -1.60390 0.00056 0.00009 -0.00078 -0.00068 -1.60458 D93 0.38251 -0.00033 0.00011 0.00002 0.00013 0.38264 D94 2.48971 0.00065 0.00012 -0.00074 -0.00062 2.48909 D95 2.58534 -0.00176 0.00015 -0.00060 -0.00045 2.58489 D96 -1.71143 -0.00265 0.00016 0.00019 0.00036 -1.71107 D97 0.39576 -0.00167 0.00017 -0.00056 -0.00039 0.39537 D98 0.45056 0.00009 0.00013 -0.00101 -0.00088 0.44968 D99 2.43697 -0.00080 0.00015 -0.00021 -0.00007 2.43690 D100 -1.73902 0.00019 0.00016 -0.00097 -0.00081 -1.73984 D101 1.41593 -0.00034 -0.00002 0.00245 0.00242 1.41835 D102 -0.69352 0.00005 -0.00005 0.00201 0.00196 -0.69156 D103 -2.83096 0.00000 -0.00003 0.00318 0.00315 -2.82781 D104 -0.63712 -0.00008 -0.00005 0.00194 0.00189 -0.63523 D105 -2.74657 0.00032 -0.00008 0.00151 0.00143 -2.74515 D106 1.39918 0.00027 -0.00006 0.00267 0.00261 1.40179 D107 -2.73628 -0.00045 -0.00004 0.00271 0.00267 -2.73361 D108 1.43746 -0.00006 -0.00007 0.00228 0.00221 1.43967 D109 -0.69998 -0.00011 -0.00005 0.00344 0.00339 -0.69659 D110 0.00334 -0.00002 0.00006 0.00142 0.00150 0.00484 D111 3.10498 0.00018 0.00035 0.01213 0.01250 3.11748 D112 -3.13065 -0.00033 0.00046 0.00341 0.00390 -3.12675 D113 -0.02901 -0.00013 0.00075 0.01411 0.01490 -0.01411 D114 -0.05287 0.00045 -0.00140 -0.01275 -0.01418 -0.06706 D115 3.13811 0.00020 -0.00176 -0.02611 -0.02788 3.11023 D116 3.09281 0.00054 -0.00099 -0.00838 -0.00945 3.08337 D117 0.00062 0.00030 -0.00136 -0.02174 -0.02314 -0.02253 Item Value Threshold Converged? Maximum Force 0.006310 0.002500 NO RMS Force 0.001192 0.001667 YES Maximum Displacement 0.374987 0.010000 NO RMS Displacement 0.097507 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.864720 0.000000 3 P 2.755482 5.282575 0.000000 4 O 1.594063 1.660598 4.074541 0.000000 5 O 1.621956 3.790472 1.666878 2.531187 0.000000 6 O 3.891227 1.590236 6.466250 2.414545 4.900004 7 O 1.579769 3.967028 3.232494 2.482495 2.534190 8 O 3.122535 1.615073 5.613627 2.579260 4.426404 9 O 3.244831 5.391509 1.589846 4.590196 2.567096 10 O 4.053551 6.226571 1.584994 5.077492 2.560181 11 O 8.666746 6.273670 11.178446 7.137437 9.550597 12 O 6.084928 4.266568 8.732990 4.731382 7.220203 13 O 1.495618 3.149585 3.151289 2.607621 2.567592 14 O 3.633507 1.469661 5.487196 2.638486 4.038350 15 O 3.098228 5.927757 1.485621 4.517637 2.548943 16 O 8.513633 8.350916 10.827575 8.287754 10.066401 17 N 4.243215 4.237927 6.683628 4.207024 5.863878 18 N 7.437420 6.019381 10.133628 6.384838 8.797496 19 N 5.441042 4.442080 8.136036 4.713111 6.963827 20 N 6.328334 6.212669 8.706829 6.163103 7.917984 21 N 8.778746 7.843316 11.373715 8.010752 10.233330 22 C 5.272314 2.639846 7.828521 3.835657 6.265786 23 C 7.374387 5.554200 10.061796 6.095060 8.589204 24 C 6.221664 3.898461 8.789359 4.721377 7.190908 25 C 7.658849 5.175782 10.252256 6.188670 8.662487 26 C 7.972463 5.735571 10.681584 6.646715 9.177199 27 C 5.289553 4.926242 7.820630 4.975479 6.889173 28 C 6.684400 5.604087 9.361779 5.862891 8.158085 29 C 7.503106 7.170208 9.933127 7.166570 9.064385 30 C 7.614659 6.842599 10.197598 6.975703 9.125471 31 C 8.648984 7.395427 11.302508 7.674710 10.024551 32 H 2.123733 4.819387 2.760148 3.324313 2.596939 33 H 2.807892 2.155612 5.018715 2.768982 4.042893 34 H 4.602807 6.911296 2.134059 5.623775 3.155463 35 H 2.796740 4.776350 2.148979 4.137267 2.624642 36 H 8.675033 6.234337 11.066861 7.102884 9.412870 37 H 3.683596 3.331462 6.228306 3.521171 5.290125 38 H 4.498901 4.958351 6.662329 4.789601 6.082234 39 H 4.760727 3.565189 7.495045 3.844587 6.208015 40 H 5.633758 2.824285 7.998261 4.187672 6.417478 41 H 5.506210 2.944972 8.134289 4.257981 6.671037 42 H 8.081938 6.338227 10.698475 6.757980 9.200878 43 H 6.311702 4.115816 8.714682 4.741949 7.072403 44 H 7.880401 5.194238 10.423832 6.434493 8.845726 45 H 9.059857 6.814355 11.770654 7.733658 10.264004 46 H 7.690182 5.453837 10.423243 6.480934 8.987295 47 H 9.491918 8.106654 12.137891 8.421977 10.803010 6 7 8 9 10 6 O 0.000000 7 O 4.522432 0.000000 8 O 2.501366 4.104396 0.000000 9 O 6.798619 4.112642 5.427707 0.000000 10 O 7.401360 4.572113 6.815395 2.464167 0.000000 11 O 4.829647 9.000894 6.883326 11.597147 11.941482 12 O 2.712594 6.142351 4.646065 9.234763 9.729648 13 O 4.427256 2.637458 2.736927 2.883377 4.556924 14 O 2.646143 4.990060 2.630399 5.417602 6.138865 15 O 6.898382 2.810922 6.102537 2.672140 2.617675 16 O 7.644729 7.796436 7.462060 11.121981 12.307952 17 N 4.219732 4.067496 3.127410 6.755745 8.174290 18 N 4.662075 7.191159 5.854238 10.582916 11.321052 19 N 3.587060 5.263313 3.840625 8.418553 9.468739 20 N 5.733177 5.787236 5.239490 8.915847 10.199796 21 N 6.651804 8.246241 7.399260 11.827382 12.681206 22 C 1.463033 5.948227 3.215767 8.027099 8.725577 23 C 4.046256 7.341455 5.700713 10.522499 11.113171 24 C 2.390354 6.607375 4.533107 9.185854 9.651039 25 C 3.791071 8.079358 5.599896 10.547273 11.119867 26 C 4.343595 8.202121 5.793637 10.957420 11.710785 27 C 4.462782 4.950523 4.003659 8.019887 9.271410 28 C 4.498587 6.368071 5.152630 9.735950 10.660316 29 C 6.429546 6.888386 6.336612 10.233323 11.387539 30 C 5.825646 7.107938 6.247662 10.577537 11.560684 31 C 6.046601 8.248919 7.166986 11.792794 12.516742 32 H 5.482132 0.986421 4.909223 3.766864 4.111326 33 H 3.360176 3.937990 0.984696 4.635071 6.262638 34 H 7.971095 4.827714 7.529923 3.243817 0.972344 35 H 6.208004 3.800411 4.603168 0.983580 3.307098 36 H 4.875136 9.102809 7.032870 11.501843 11.714131 37 H 3.498548 3.869592 2.124391 6.210798 7.665597 38 H 5.129421 4.212477 3.751718 6.647699 8.212302 39 H 2.607018 4.713073 3.244339 7.838201 8.747264 40 H 2.095456 6.515201 3.619808 8.116157 8.748694 41 H 2.082698 6.182501 2.936200 8.176202 9.157906 42 H 4.771381 7.958616 6.651485 11.272566 11.674738 43 H 2.663195 6.686500 5.074896 9.239701 9.427365 44 H 4.037501 8.489470 5.559499 10.572842 11.261262 45 H 5.423534 9.254164 6.846448 12.045895 12.794771 46 H 4.250335 7.992270 5.234477 10.561547 11.532904 47 H 6.667544 9.110336 8.008410 12.673882 13.290089 11 12 13 14 15 11 O 0.000000 12 O 3.154442 0.000000 13 O 9.224884 6.689933 0.000000 14 O 6.706219 5.294603 3.784960 0.000000 15 O 11.539349 8.850310 3.608429 6.438692 0.000000 16 O 8.889325 6.430113 8.509028 9.764328 10.218436 17 N 7.730084 4.821407 3.987967 5.601631 6.453990 18 N 4.327533 2.332617 7.843900 7.218260 9.999673 19 N 5.734043 2.887499 5.601029 5.813200 7.994036 20 N 8.005192 5.198879 6.239218 7.622627 8.240565 21 N 6.367172 4.532507 9.082798 9.154064 10.993809 22 C 3.732248 2.414621 5.607567 3.252352 8.323581 23 C 2.914900 1.432559 7.873182 6.564362 10.106504 24 C 2.465379 1.433492 6.771659 4.578181 9.140089 25 C 1.420874 2.392516 8.065223 5.694820 10.631224 26 C 2.368832 2.343358 8.279049 6.521264 10.893892 27 C 7.133793 4.245156 5.242257 6.334434 7.522407 28 C 5.410674 2.870791 6.949994 6.928578 9.145369 29 C 7.844318 5.277676 7.542230 8.579605 9.431168 30 C 6.516929 4.169538 7.818727 8.205749 9.820932 31 C 5.129830 3.629451 9.056230 8.613224 11.051144 32 H 9.974045 7.114578 2.973729 5.717441 1.973439 33 H 7.853761 5.591560 2.007132 2.880267 5.564909 34 H 12.427525 10.159150 5.246042 6.917647 2.640055 35 H 11.022470 8.626249 2.060789 4.909317 3.027932 36 H 0.970270 3.641541 9.289062 6.483099 11.518875 37 H 7.346730 4.573343 3.347386 4.644598 6.216819 38 H 8.731223 5.812381 4.057794 6.261630 6.309534 39 H 5.271300 2.285192 5.074331 4.939486 7.463566 40 H 3.920716 3.366360 5.928239 2.899896 8.667100 41 H 4.139309 2.735551 5.580702 3.651512 8.588225 42 H 2.734952 2.081003 8.714566 7.292268 10.708235 43 H 2.548348 2.060784 7.050286 4.629621 9.102976 44 H 2.085422 3.282592 8.139020 5.490289 10.928334 45 H 2.499507 3.304238 9.354995 7.549695 11.965316 46 H 3.316238 2.742936 7.807776 6.270603 10.649361 47 H 4.919624 4.062299 9.967852 9.246711 11.915317 16 17 18 19 20 16 O 0.000000 17 N 4.598434 0.000000 18 N 4.597648 4.790168 0.000000 19 N 4.093669 2.316940 2.488722 0.000000 20 N 2.296573 2.301944 4.092567 2.403767 0.000000 21 N 3.056293 5.436055 2.253779 3.581294 3.761048 22 C 7.852403 4.913763 4.343839 3.807326 6.133103 23 C 6.013803 5.427438 1.444193 3.178694 5.245970 24 C 7.683059 5.562172 3.548777 3.901369 6.301147 25 C 8.054850 6.516926 3.698469 4.639335 6.954239 26 C 6.798539 5.991237 2.538257 3.882083 5.977390 27 C 3.477700 1.356525 3.670466 1.403712 1.298142 28 C 3.596321 3.548716 1.375362 1.379863 2.733592 29 C 1.220315 3.615646 3.609795 2.874307 1.409660 30 C 2.383272 4.075620 2.214615 2.429369 2.418629 31 C 4.265635 5.726449 1.397569 3.553264 4.493936 32 H 8.367045 4.765304 8.099466 6.142628 6.419004 33 H 7.908482 3.380162 6.732416 4.573229 5.631211 34 H 12.589862 8.647641 11.705768 9.914375 10.561843 35 H 10.367630 5.933658 9.886191 7.655903 8.133073 36 H 9.696456 8.201792 5.144511 6.343169 8.680533 37 H 5.485386 1.007110 4.966437 2.519354 3.205368 38 H 4.647760 1.005906 5.644733 3.223010 2.456583 39 H 5.043834 2.537672 2.771164 1.014177 3.266337 40 H 8.918988 5.806745 5.354477 4.875261 7.165251 41 H 7.303181 4.425797 4.131141 3.365166 5.581236 42 H 6.571624 6.363059 2.055171 4.116144 6.046372 43 H 8.476807 6.278935 4.300031 4.729875 7.098225 44 H 8.677942 6.848278 4.553334 5.181502 7.467790 45 H 7.162616 6.910915 3.023090 4.745921 6.647289 46 H 6.381235 5.380773 2.696330 3.442114 5.430634 47 H 5.187108 6.768109 2.159133 4.543906 5.572774 21 22 23 24 25 21 N 0.000000 22 C 6.486525 0.000000 23 C 3.629009 3.458823 0.000000 24 C 5.799510 1.519983 2.346294 0.000000 25 C 5.853570 2.549361 2.366594 1.551498 0.000000 26 C 4.507610 3.282535 1.535047 2.393679 1.528731 27 C 4.087829 4.915413 4.550868 5.223174 6.006935 28 C 2.259936 4.464284 2.556881 4.100534 4.531872 29 C 2.591607 6.639756 4.971781 6.507286 6.951751 30 C 1.384346 5.833725 3.634369 5.438566 5.744506 31 C 1.303072 5.718753 2.523157 4.823582 4.753171 32 H 9.033694 6.912742 8.299505 7.586800 9.064036 33 H 8.148836 4.159819 6.654671 5.495885 6.575059 34 H 12.991238 9.338585 11.534891 10.162364 11.664606 35 H 11.108154 7.384820 9.866204 8.594879 9.907101 36 H 7.243959 3.819199 3.703970 2.686697 1.962578 37 H 5.972463 4.213223 5.345185 5.076086 6.079417 38 H 6.012053 5.875176 6.380521 6.565464 7.512446 39 H 4.302559 2.992857 3.016396 3.174655 4.171501 40 H 7.524900 1.094047 4.346248 2.168939 2.890023 41 H 6.126509 1.094315 3.480297 2.176863 2.766573 42 H 3.896347 4.220794 1.096426 2.865986 2.751624 43 H 6.523939 2.145577 3.047811 1.097172 2.198494 44 H 6.649084 2.609777 3.341329 2.212533 1.100018 45 H 4.638357 4.315386 2.208331 3.355461 2.183141 46 H 4.483074 3.193786 2.167766 2.808218 2.180977 47 H 2.131537 6.213333 2.791362 5.123862 4.833451 26 27 28 29 30 26 C 0.000000 27 C 5.227570 0.000000 28 C 3.454942 2.336719 0.000000 29 C 5.772323 2.374842 2.464004 0.000000 30 C 4.505414 2.720997 1.376335 1.471431 0.000000 31 C 3.451952 4.458332 2.194534 3.582024 2.135443 32 H 9.181242 5.698996 7.233375 7.545218 7.882678 33 H 6.766652 4.481354 5.929685 6.845635 6.930156 34 H 12.231387 9.693987 11.052607 11.710291 11.900681 35 H 10.246486 7.227273 8.999393 9.471351 9.834078 36 H 3.225797 7.728565 6.158387 8.616413 7.326943 37 H 5.754813 2.072568 3.883307 4.434063 4.667175 38 H 6.947853 2.009260 4.338423 3.864868 4.629659 39 H 3.741826 2.104178 2.065164 3.826652 3.290963 40 H 3.945316 5.929644 5.540968 7.708705 6.906607 41 H 3.083838 4.398970 4.081754 6.112437 5.393525 42 H 2.171237 5.446520 3.339506 5.621197 4.211434 43 H 3.277080 6.011868 4.918682 7.308872 6.229672 44 H 2.200549 6.472435 5.236792 7.569428 6.453591 45 H 1.091874 6.043865 4.093845 6.251196 4.918121 46 H 1.095039 4.673182 3.212672 5.346376 4.248677 47 H 3.590723 5.522599 3.223112 4.611862 3.193752 31 32 33 34 35 31 C 0.000000 32 H 9.107449 0.000000 33 H 8.011198 4.599740 0.000000 34 H 12.850554 4.249110 7.017977 0.000000 35 H 11.097585 3.619783 3.756089 4.088794 0.000000 36 H 6.014242 10.060388 7.973692 12.203859 10.981812 37 H 6.070424 4.639724 2.429912 8.220795 5.360334 38 H 6.463017 4.735681 3.764629 8.659651 5.822309 39 H 4.031163 5.652610 4.057019 9.207277 7.120265 40 H 6.704304 7.442466 4.461265 9.412534 7.518861 41 H 5.479588 7.138299 3.892991 9.809685 7.435812 42 H 2.647874 8.898520 7.603245 12.039056 10.671263 43 H 5.496802 7.636612 5.983309 9.890340 8.748383 44 H 5.619398 9.466710 6.497578 11.877176 9.908074 45 H 3.531694 10.229530 7.812728 13.307766 11.327820 46 H 3.671588 8.959371 6.173288 12.102840 9.788309 47 H 1.082516 9.979842 8.890662 13.610053 12.001652 36 37 38 39 40 36 H 0.000000 37 H 7.733508 0.000000 38 H 9.207383 1.740744 0.000000 39 H 5.761090 2.407837 3.528387 0.000000 40 H 3.771125 5.012403 6.728395 4.061665 0.000000 41 H 4.405501 3.735812 5.364917 2.758689 1.792590 42 H 3.515773 6.320960 7.300940 3.934735 5.004582 43 H 2.432906 5.774427 7.267518 3.913774 2.453324 44 H 2.339756 6.301194 7.819946 4.714923 2.613832 45 H 3.439080 6.739259 7.837292 4.732285 4.873917 46 H 4.081810 5.127043 6.298747 3.433637 3.894927 47 H 5.820634 7.060018 7.528770 4.911339 7.120974 41 42 43 44 45 41 H 0.000000 42 H 4.419570 0.000000 43 H 3.070358 3.241105 0.000000 44 H 2.669987 3.821339 2.827987 0.000000 45 H 4.099369 2.450598 4.104939 2.710177 0.000000 46 H 2.637610 3.061353 3.850605 2.452006 1.782268 47 H 6.064266 2.523076 5.690487 5.735927 3.390937 46 47 46 H 0.000000 47 H 4.042357 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.076610 0.241742 -0.156033 2 15 0 -1.169712 -1.679674 0.781261 3 15 0 -5.787951 0.496306 -0.576157 4 8 0 -1.943720 -0.846073 -0.428534 5 8 0 -4.427486 -0.455863 -0.721031 6 8 0 0.220751 -1.816755 0.021873 7 8 0 -2.741064 1.372137 -1.207359 8 8 0 -0.854907 -0.548952 1.890687 9 8 0 -6.106310 0.478641 0.981388 10 8 0 -6.950175 -0.412492 -1.155406 11 8 0 4.408202 -4.080670 -0.793866 12 8 0 2.725116 -1.416802 -0.940601 13 8 0 -3.242550 0.639443 1.276158 14 8 0 -1.869298 -2.887439 1.241464 15 8 0 -5.521665 1.777529 -1.279455 16 8 0 4.138128 4.744448 0.237853 17 7 0 0.415191 2.227099 1.211653 18 7 0 4.341975 0.244986 -0.685003 19 7 0 2.267784 1.106098 0.387356 20 7 0 2.284064 3.484305 0.736586 21 7 0 5.454682 2.199832 -0.826357 22 6 0 1.311345 -2.570411 0.640801 23 6 0 4.130853 -1.179003 -0.800662 24 6 0 2.394380 -2.709441 -0.416579 25 6 0 3.707381 -3.298530 0.163206 26 6 0 4.541931 -2.040108 0.401787 27 6 0 1.694566 2.328279 0.772199 28 6 0 3.535867 1.219615 -0.144717 29 6 0 3.594730 3.651823 0.245431 30 6 0 4.222665 2.409236 -0.230792 31 6 0 5.494823 0.924075 -1.088712 32 1 0 -3.555454 1.893607 -1.401944 33 1 0 -1.700044 -0.195540 2.251893 34 1 0 -7.286688 -0.051455 -1.993180 35 1 0 -5.289920 0.623743 1.510427 36 1 0 3.881939 -4.869191 -1.000522 37 1 0 0.021405 1.346889 1.502229 38 1 0 -0.014470 3.087257 1.507232 39 1 0 1.677616 0.344664 0.070381 40 1 0 0.939217 -3.550233 0.954502 41 1 0 1.664531 -2.008161 1.510662 42 1 0 4.659767 -1.512894 -1.701170 43 1 0 2.014633 -3.328033 -1.239331 44 1 0 3.530020 -3.870519 1.085926 45 1 0 5.610544 -2.262575 0.429424 46 1 0 4.254363 -1.541020 1.333090 47 1 0 6.309344 0.391200 -1.562464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1991814 0.0652837 0.0530837 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4102.3984311353 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66646746 A.U. after 12 cycles Convg = 0.8999D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007820129 RMS 0.001447154 Step number 49 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.04D+00 RLast= 5.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00377 0.00518 0.00663 0.00739 Eigenvalues --- 0.01035 0.01232 0.01269 0.01623 0.01867 Eigenvalues --- 0.02276 0.02331 0.02371 0.02631 0.02725 Eigenvalues --- 0.02826 0.03049 0.03064 0.03304 0.03600 Eigenvalues --- 0.03685 0.03782 0.04339 0.04494 0.04769 Eigenvalues --- 0.04960 0.05126 0.05289 0.05501 0.05539 Eigenvalues --- 0.05695 0.05824 0.05976 0.06072 0.06414 Eigenvalues --- 0.06816 0.07277 0.07530 0.07806 0.08412 Eigenvalues --- 0.09151 0.11431 0.11644 0.11901 0.12171 Eigenvalues --- 0.13735 0.14125 0.14375 0.14629 0.15103 Eigenvalues --- 0.15404 0.15728 0.15981 0.15993 0.16047 Eigenvalues --- 0.16263 0.16344 0.16499 0.16805 0.17126 Eigenvalues --- 0.17551 0.17896 0.18380 0.18737 0.20563 Eigenvalues --- 0.20827 0.20880 0.22099 0.22203 0.23514 Eigenvalues --- 0.23779 0.24009 0.24338 0.24619 0.24988 Eigenvalues --- 0.25020 0.25089 0.25216 0.25851 0.26614 Eigenvalues --- 0.27537 0.27648 0.28498 0.30089 0.33910 Eigenvalues --- 0.34069 0.34274 0.34299 0.34308 0.34384 Eigenvalues --- 0.34489 0.37102 0.38221 0.38993 0.39615 Eigenvalues --- 0.40489 0.41667 0.44065 0.44502 0.46373 Eigenvalues --- 0.48267 0.50346 0.51087 0.51827 0.54455 Eigenvalues --- 0.55745 0.56466 0.58999 0.60015 0.61096 Eigenvalues --- 0.61431 0.62712 0.64380 0.66805 0.68208 Eigenvalues --- 0.74486 0.76897 0.77695 0.79725 0.81752 Eigenvalues --- 0.83542 0.91639 0.92759 0.95135 0.95748 Eigenvalues --- 0.98116 0.98645 0.99907 1.00248 1.02090 Eigenvalues --- 1.09620 1.20695 1.47872 3.59935 24.25065 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.208 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06357482 RMS(Int)= 0.00200805 Iteration 2 RMS(Cart)= 0.00275496 RMS(Int)= 0.00154257 Iteration 3 RMS(Cart)= 0.00000817 RMS(Int)= 0.00154255 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00154255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01234 0.00323 0.00000 -0.00036 -0.00036 3.01198 R2 3.06505 0.00439 0.00000 -0.00345 -0.00345 3.06160 R3 2.98533 0.00236 0.00000 0.00340 0.00340 2.98873 R4 2.82631 0.00043 0.00000 -0.00095 -0.00095 2.82536 R5 3.13807 0.00064 0.00000 -0.00194 -0.00194 3.13613 R6 3.00511 0.00318 0.00000 -0.00389 -0.00389 3.00122 R7 3.05205 -0.00089 0.00000 0.00344 0.00344 3.05549 R8 2.77726 0.00024 0.00000 0.00076 0.00076 2.77802 R9 3.14994 -0.00193 0.00000 0.00398 0.00398 3.15392 R10 3.00437 -0.00312 0.00000 -0.00180 -0.00180 3.00257 R11 2.99521 0.00277 0.00000 -0.00012 -0.00012 2.99508 R12 2.80742 0.00077 0.00000 0.00099 0.00099 2.80841 R13 2.76473 -0.00415 0.00000 0.00185 0.00185 2.76658 R14 1.86406 0.00292 0.00000 0.00176 0.00176 1.86583 R15 1.86081 0.00001 0.00000 -0.00059 -0.00059 1.86022 R16 1.85870 0.00080 0.00000 0.00043 0.00043 1.85912 R17 1.83746 0.00064 0.00000 0.00101 0.00101 1.83848 R18 2.68506 -0.00040 0.00000 -0.00102 -0.00102 2.68404 R19 1.83355 -0.00003 0.00000 -0.00003 -0.00003 1.83352 R20 2.70714 0.00050 0.00000 -0.00269 -0.00269 2.70445 R21 2.70891 0.00065 0.00000 -0.00023 -0.00023 2.70868 R22 2.30606 -0.00062 0.00000 0.00034 0.00034 2.30640 R23 2.56346 0.00782 0.00000 0.00202 0.00202 2.56548 R24 1.90316 0.00242 0.00000 0.00191 0.00191 1.90507 R25 1.90089 0.00231 0.00000 0.00188 0.00188 1.90277 R26 2.72913 0.00039 0.00000 0.00292 0.00292 2.73205 R27 2.59906 -0.00126 0.00000 0.00019 0.00020 2.59925 R28 2.64102 -0.00010 0.00000 0.00077 0.00078 2.64180 R29 2.65263 -0.00194 0.00000 -0.00106 -0.00105 2.65158 R30 2.60756 -0.00115 0.00000 -0.00069 -0.00068 2.60688 R31 1.91652 -0.00008 0.00000 -0.00027 -0.00027 1.91625 R32 2.45313 -0.00084 0.00000 0.00067 0.00067 2.45381 R33 2.66387 0.00205 0.00000 -0.00162 -0.00162 2.66225 R34 2.61604 0.00017 0.00000 -0.00052 -0.00052 2.61551 R35 2.46245 0.00006 0.00000 -0.00014 -0.00015 2.46230 R36 2.87235 0.00222 0.00000 -0.00152 -0.00152 2.87083 R37 2.06745 0.00027 0.00000 -0.00027 -0.00027 2.06718 R38 2.06796 0.00027 0.00000 -0.00017 -0.00017 2.06779 R39 2.90082 -0.00042 0.00000 0.00031 0.00031 2.90113 R40 2.07194 0.00007 0.00000 0.00019 0.00019 2.07213 R41 2.93191 0.00050 0.00000 0.00170 0.00170 2.93361 R42 2.07335 0.00001 0.00000 -0.00025 -0.00025 2.07310 R43 2.88888 -0.00086 0.00000 -0.00045 -0.00046 2.88843 R44 2.07873 0.00000 0.00000 -0.00003 -0.00003 2.07871 R45 2.06334 -0.00001 0.00000 0.00015 0.00015 2.06349 R46 2.06932 -0.00003 0.00000 -0.00006 -0.00006 2.06926 R47 2.60090 -0.00013 0.00000 0.00041 0.00040 2.60130 R48 2.78060 -0.00035 0.00000 0.00084 0.00083 2.78144 R49 2.04566 0.00002 0.00000 0.00029 0.00029 2.04595 A1 1.81199 0.00087 0.00000 0.00107 0.00107 1.81306 A2 1.79628 -0.00170 0.00000 -0.00109 -0.00109 1.79519 A3 2.00867 -0.00231 0.00000 -0.00112 -0.00112 2.00754 A4 1.82641 0.00366 0.00000 -0.00421 -0.00421 1.82220 A5 1.93428 -0.00244 0.00000 0.00440 0.00440 1.93868 A6 2.06073 0.00234 0.00000 0.00048 0.00049 2.06122 A7 1.67390 0.00512 0.00000 0.00185 0.00185 1.67575 A8 1.81301 -0.00106 0.00000 -0.00107 -0.00107 1.81194 A9 2.00291 -0.00195 0.00000 0.00107 0.00106 2.00397 A10 1.79051 0.00039 0.00000 0.00088 0.00088 1.79139 A11 2.08853 -0.00275 0.00000 0.00138 0.00137 2.08990 A12 2.04096 0.00108 0.00000 -0.00347 -0.00347 2.03749 A13 1.81547 -0.00150 0.00000 -0.00024 -0.00023 1.81523 A14 1.81232 -0.00139 0.00000 -0.00405 -0.00405 1.80827 A15 1.88094 0.00309 0.00000 -0.00031 -0.00032 1.88062 A16 1.77709 0.00171 0.00000 0.00606 0.00606 1.78315 A17 2.10512 -0.00285 0.00000 0.00133 0.00133 2.10645 A18 2.04083 0.00070 0.00000 -0.00339 -0.00340 2.03742 A19 2.15230 0.00186 0.00000 -0.00771 -0.00771 2.14459 A20 1.98647 0.00453 0.00000 0.00003 0.00003 1.98650 A21 2.08768 -0.00281 0.00000 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1.86440 A59 1.93725 0.00020 0.00000 0.00042 0.00042 1.93767 A60 1.78008 0.00050 0.00000 0.00013 0.00012 1.78020 A61 1.95460 -0.00021 0.00000 -0.00058 -0.00058 1.95401 A62 1.96616 0.00035 0.00000 -0.00020 -0.00020 1.96597 A63 1.76535 -0.00020 0.00000 0.00176 0.00175 1.76710 A64 1.97818 -0.00001 0.00000 -0.00003 -0.00003 1.97815 A65 1.91793 0.00013 0.00000 -0.00027 -0.00027 1.91766 A66 1.95035 -0.00022 0.00000 -0.00047 -0.00046 1.94989 A67 1.94395 0.00034 0.00000 0.00019 0.00019 1.94414 A68 1.90535 -0.00003 0.00000 -0.00100 -0.00100 1.90435 A69 1.99216 -0.00038 0.00000 -0.00102 -0.00107 1.99109 A70 2.09855 0.00040 0.00000 0.00171 0.00166 2.10020 A71 2.19247 -0.00001 0.00000 -0.00066 -0.00068 2.19179 A72 2.25468 -0.00101 0.00000 0.00252 0.00250 2.25718 A73 1.87074 0.00029 0.00000 -0.00034 -0.00033 1.87041 A74 2.15772 0.00073 0.00000 -0.00217 -0.00217 2.15555 A75 2.12068 -0.00020 0.00000 0.00038 0.00038 2.12106 A76 2.17011 0.00072 0.00000 -0.00079 -0.00079 2.16932 A77 1.99237 -0.00052 0.00000 0.00039 0.00038 1.99274 A78 1.91799 -0.00017 0.00000 0.00064 0.00063 1.91861 A79 2.27414 0.00078 0.00000 -0.00092 -0.00093 2.27321 A80 2.09061 -0.00060 0.00000 0.00056 0.00054 2.09115 A81 1.97377 -0.00008 0.00000 0.00034 0.00036 1.97412 A82 2.10355 0.00022 0.00000 -0.00036 -0.00037 2.10318 A83 2.20586 -0.00014 0.00000 -0.00000 -0.00001 2.20585 D1 -1.94270 0.00163 0.00000 -0.00101 -0.00101 -1.94372 D2 2.44019 -0.00203 0.00000 0.00355 0.00355 2.44374 D3 0.17428 -0.00212 0.00000 0.00457 0.00456 0.17884 D4 -3.12721 -0.00215 0.00000 -0.00389 -0.00389 -3.13110 D5 -1.24935 -0.00245 0.00000 -0.00614 -0.00613 -1.25549 D6 0.98990 0.00144 0.00000 -0.00565 -0.00566 0.98424 D7 2.72229 0.00074 0.00000 -0.00133 -0.00132 2.72097 D8 0.83290 -0.00080 0.00000 -0.00073 -0.00073 0.83217 D9 -1.32726 -0.00215 0.00000 -0.00341 -0.00342 -1.33068 D10 -2.58409 -0.00283 0.00000 -0.03908 -0.03908 -2.62317 D11 -0.75931 -0.00116 0.00000 -0.03782 -0.03782 -0.79713 D12 1.49025 -0.00194 0.00000 -0.04244 -0.04244 1.44781 D13 -3.08535 0.00066 0.00000 0.02932 0.02931 -3.05604 D14 1.35346 0.00036 0.00000 0.02979 0.02979 1.38325 D15 -0.94000 0.00068 0.00000 0.03271 0.03271 -0.90729 D16 1.12586 -0.00334 0.00000 0.05259 0.05259 1.17845 D17 2.86120 0.00193 0.00000 0.05452 0.05452 2.91572 D18 -1.10028 -0.00063 0.00000 0.05449 0.05449 -1.04579 D19 -1.26463 -0.00036 0.00000 0.01263 0.01262 -1.25201 D20 -3.11811 -0.00125 0.00000 0.00749 0.00749 -3.11062 D21 0.98927 -0.00291 0.00000 0.01390 0.01389 1.00317 D22 0.79608 0.00103 0.00000 -0.00233 -0.00234 0.79375 D23 2.67589 -0.00034 0.00000 -0.00476 -0.00476 2.67112 D24 -1.31369 0.00003 0.00000 -0.00258 -0.00257 -1.31626 D25 -1.94842 -0.00099 0.00000 -0.08924 -0.08925 -2.03767 D26 2.45253 0.00048 0.00000 -0.08975 -0.08975 2.36278 D27 0.12040 0.00228 0.00000 -0.09440 -0.09439 0.02601 D28 2.98042 -0.00314 0.00000 0.00946 0.00946 2.98988 D29 0.88519 -0.00203 0.00000 0.00834 0.00834 0.89353 D30 -1.20431 -0.00061 0.00000 0.00916 0.00916 -1.19516 D31 -1.15899 0.00012 0.00000 -0.00316 -0.00316 -1.16215 D32 -3.09385 -0.00003 0.00000 -0.00346 -0.00345 -3.09730 D33 1.04002 -0.00012 0.00000 -0.00375 -0.00375 1.03628 D34 -2.64910 0.00115 0.00000 0.01058 0.01058 -2.63852 D35 -0.46593 -0.00032 0.00000 0.00672 0.00672 -0.45921 D36 1.59380 0.00036 0.00000 0.00843 0.00842 1.60223 D37 2.17298 0.00008 0.00000 -0.00499 -0.00499 2.16798 D38 0.05070 0.00031 0.00000 -0.00352 -0.00352 0.04719 D39 -2.03486 0.00054 0.00000 -0.00143 -0.00143 -2.03628 D40 0.31175 0.00126 0.00000 0.18360 0.17966 0.49141 D41 -2.82787 0.00125 0.00000 0.16722 0.16328 -2.66460 D42 3.12572 -0.00136 0.00000 -0.11340 -0.10946 3.01626 D43 -0.01390 -0.00137 0.00000 -0.12978 -0.12585 -0.13975 D44 0.54086 0.00047 0.00000 -0.05280 -0.05280 0.48806 D45 -1.50618 0.00031 0.00000 -0.05386 -0.05386 -1.56003 D46 2.61286 0.00067 0.00000 -0.05088 -0.05088 2.56198 D47 -2.64096 0.00005 0.00000 -0.03075 -0.03075 -2.67171 D48 1.59519 -0.00011 0.00000 -0.03181 -0.03181 1.56338 D49 -0.56896 0.00025 0.00000 -0.02883 -0.02883 -0.59779 D50 -0.05475 -0.00015 0.00000 0.01630 0.01634 -0.03841 D51 3.09759 -0.00043 0.00000 0.01546 0.01550 3.11309 D52 3.12081 0.00017 0.00000 -0.00224 -0.00224 3.11856 D53 -0.01004 -0.00010 0.00000 -0.00308 -0.00308 -0.01312 D54 -3.09706 0.00049 0.00000 -0.01390 -0.01384 -3.11090 D55 0.03975 0.00043 0.00000 -0.01830 -0.01826 0.02149 D56 0.01275 0.00013 0.00000 0.00363 0.00363 0.01638 D57 -3.13363 0.00007 0.00000 -0.00077 -0.00079 -3.13442 D58 3.06854 -0.00028 0.00000 -0.02402 -0.02400 3.04454 D59 -0.07515 -0.00027 0.00000 -0.00661 -0.00661 -0.08176 D60 0.45571 -0.00003 0.00000 -0.03986 -0.03985 0.41587 D61 -2.68798 -0.00003 0.00000 -0.02246 -0.02245 -2.71043 D62 -3.07003 -0.00023 0.00000 -0.00322 -0.00323 -3.07326 D63 0.05924 0.00008 0.00000 -0.00224 -0.00225 0.05699 D64 -0.44765 -0.00032 0.00000 0.01080 0.01083 -0.43682 D65 2.68162 -0.00001 0.00000 0.01178 0.01181 2.69342 D66 -3.10190 0.00051 0.00000 0.02542 0.02544 -3.07646 D67 0.04191 0.00050 0.00000 0.00704 0.00704 0.04895 D68 -3.12340 -0.00056 0.00000 0.00387 0.00386 -3.11954 D69 0.00964 -0.00048 0.00000 0.00101 0.00100 0.01064 D70 0.00291 0.00003 0.00000 0.00046 0.00046 0.00336 D71 -3.10574 -0.00007 0.00000 -0.00980 -0.00980 -3.11554 D72 -0.00974 -0.00010 0.00000 -0.00255 -0.00255 -0.01229 D73 3.13697 -0.00003 0.00000 0.00216 0.00218 3.13915 D74 0.92613 0.00147 0.00000 0.00824 0.00824 0.93437 D75 2.98739 0.00175 0.00000 0.00859 0.00858 2.99598 D76 -1.14108 0.00078 0.00000 0.00634 0.00633 -1.13475 D77 3.00001 0.00087 0.00000 0.00728 0.00728 3.00729 D78 -1.22191 0.00115 0.00000 0.00763 0.00763 -1.21428 D79 0.93280 0.00018 0.00000 0.00538 0.00538 0.93818 D80 -1.13216 -0.00066 0.00000 0.00749 0.00749 -1.12467 D81 0.92910 -0.00037 0.00000 0.00783 0.00783 0.93694 D82 3.08381 -0.00135 0.00000 0.00558 0.00558 3.08939 D83 0.68708 0.00027 0.00000 -0.00682 -0.00683 0.68025 D84 2.77724 -0.00012 0.00000 -0.00632 -0.00632 2.77092 D85 -1.36896 -0.00007 0.00000 -0.00783 -0.00784 -1.37679 D86 2.77290 0.00079 0.00000 -0.00577 -0.00577 2.76712 D87 -1.42013 0.00040 0.00000 -0.00526 -0.00527 -1.42539 D88 0.71686 0.00045 0.00000 -0.00678 -0.00678 0.71008 D89 -1.37210 0.00029 0.00000 -0.00871 -0.00871 -1.38081 D90 0.71806 -0.00011 0.00000 -0.00820 -0.00820 0.70986 D91 2.85505 -0.00006 0.00000 -0.00972 -0.00972 2.84533 D92 -1.60458 0.00043 0.00000 -0.00168 -0.00168 -1.60626 D93 0.38264 -0.00016 0.00000 -0.00119 -0.00119 0.38145 D94 2.48909 0.00045 0.00000 -0.00164 -0.00164 2.48745 D95 2.58489 -0.00116 0.00000 -0.00298 -0.00298 2.58191 D96 -1.71107 -0.00175 0.00000 -0.00250 -0.00250 -1.71357 D97 0.39537 -0.00114 0.00000 -0.00295 -0.00295 0.39243 D98 0.44968 0.00010 0.00000 -0.00294 -0.00294 0.44674 D99 2.43690 -0.00049 0.00000 -0.00246 -0.00246 2.43444 D100 -1.73984 0.00012 0.00000 -0.00290 -0.00291 -1.74274 D101 1.41835 -0.00024 0.00000 0.00536 0.00535 1.42371 D102 -0.69156 -0.00000 0.00000 0.00458 0.00458 -0.68697 D103 -2.82781 -0.00005 0.00000 0.00607 0.00607 -2.82174 D104 -0.63523 -0.00002 0.00000 0.00533 0.00533 -0.62990 D105 -2.74515 0.00022 0.00000 0.00456 0.00456 -2.74058 D106 1.40179 0.00017 0.00000 0.00605 0.00605 1.40783 D107 -2.73361 -0.00025 0.00000 0.00605 0.00605 -2.72756 D108 1.43967 -0.00001 0.00000 0.00528 0.00528 1.44495 D109 -0.69659 -0.00006 0.00000 0.00677 0.00677 -0.68982 D110 0.00484 0.00005 0.00000 0.00175 0.00176 0.00660 D111 3.11748 0.00016 0.00000 0.01074 0.01075 3.12823 D112 -3.12675 -0.00020 0.00000 0.00094 0.00094 -3.12581 D113 -0.01411 -0.00008 0.00000 0.00992 0.00994 -0.00418 D114 -0.06706 0.00048 0.00000 -0.00084 -0.00084 -0.06790 D115 3.11023 0.00036 0.00000 -0.01195 -0.01196 3.09828 D116 3.08337 0.00040 0.00000 0.00212 0.00210 3.08547 D117 -0.02253 0.00028 0.00000 -0.00900 -0.00901 -0.03154 Item Value Threshold Converged? Maximum Force 0.007820 0.002500 NO RMS Force 0.001447 0.001667 YES Maximum Displacement 0.258919 0.010000 NO RMS Displacement 0.064762 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.857674 0.000000 3 P 2.755764 5.275720 0.000000 4 O 1.593872 1.659571 4.076006 0.000000 5 O 1.620128 3.785196 1.668983 2.530653 0.000000 6 O 3.898926 1.588178 6.464087 2.414274 4.891645 7 O 1.581567 3.964461 3.232673 2.482665 2.530025 8 O 3.129399 1.616894 5.632133 2.578786 4.443614 9 O 3.236236 5.374685 1.588894 4.584043 2.567806 10 O 4.050038 6.214895 1.584928 5.074215 2.557744 11 O 8.677141 6.270845 11.161810 7.134369 9.523658 12 O 6.130221 4.271816 8.771648 4.754570 7.243948 13 O 1.495115 3.137009 3.152579 2.606109 2.569531 14 O 3.606251 1.470062 5.453617 2.638824 4.017036 15 O 3.106858 5.928882 1.486147 4.524893 2.550809 16 O 8.630478 8.349762 10.993478 8.343244 10.186756 17 N 4.260757 4.228327 6.723196 4.181251 5.877967 18 N 7.514139 6.017903 10.218710 6.423558 8.857377 19 N 5.494161 4.432916 8.198730 4.724410 7.002519 20 N 6.416977 6.209769 8.829890 6.195861 8.004516 21 N 8.884853 7.844262 11.507428 8.066855 10.331419 22 C 5.281473 2.637340 7.820057 3.834483 6.249874 23 C 7.428178 5.554660 10.111372 6.120185 8.619417 24 C 6.236954 3.898411 8.786805 4.723371 7.178330 25 C 7.677136 5.172467 10.247864 6.190786 8.646710 26 C 8.019006 5.735102 10.715485 6.666471 9.193386 27 C 5.352833 4.920072 7.905078 4.989412 6.944681 28 C 6.760809 5.598789 9.451774 5.895403 8.220404 29 C 7.606798 7.167793 10.074202 7.213102 9.165939 30 C 7.711242 6.839755 10.320304 7.021175 9.213675 31 C 8.744650 7.397372 11.415845 7.727263 10.107521 32 H 2.124980 4.815756 2.757883 3.324496 2.590886 33 H 2.839833 2.151828 5.062091 2.788755 4.086243 34 H 4.629961 6.942159 2.131813 5.667015 3.189572 35 H 2.787906 4.758787 2.150985 4.130660 2.627203 36 H 8.670443 6.231472 11.028792 7.091214 9.368375 37 H 3.752952 3.358231 6.310455 3.557228 5.359079 38 H 4.589630 4.971972 6.792617 4.822825 6.179266 39 H 4.809143 3.569910 7.544995 3.857130 6.238603 40 H 5.622204 2.822457 7.960951 4.174201 6.376988 41 H 5.530456 2.938104 8.144981 4.265098 6.671741 42 H 8.131225 6.342749 10.742995 6.781435 9.226780 43 H 6.311103 4.119823 8.692388 4.734915 7.043055 44 H 7.887031 5.185575 10.402584 6.428133 8.815643 45 H 9.107598 6.813752 11.804963 7.752851 10.279046 46 H 7.749534 5.456409 10.472809 6.510173 9.017880 47 H 9.589839 8.111058 12.252604 8.478989 10.887822 6 7 8 9 10 6 O 0.000000 7 O 4.543839 0.000000 8 O 2.502083 4.097634 0.000000 9 O 6.788095 4.104634 5.445140 0.000000 10 O 7.383976 4.570696 6.832909 2.469429 0.000000 11 O 4.830655 9.042380 6.894314 11.572576 11.889752 12 O 2.722402 6.215456 4.640443 9.261066 9.747276 13 O 4.436613 2.638973 2.751969 2.874505 4.554852 14 O 2.645736 4.975262 2.629517 5.363299 6.104767 15 O 6.913055 2.818311 6.120691 2.672769 2.615327 16 O 7.652487 7.956483 7.425863 11.267211 12.465132 17 N 4.207461 4.052513 3.130967 6.819365 8.203692 18 N 4.669772 7.309868 5.831751 10.648402 11.386272 19 N 3.583074 5.333245 3.820656 8.477578 9.514674 20 N 5.735996 5.896746 5.213419 9.032984 10.311518 21 N 6.663036 8.403818 7.368026 11.935045 12.799628 22 C 1.464012 5.977575 3.233289 8.010952 8.693872 23 C 4.053430 7.430578 5.692516 10.557711 11.138695 24 C 2.393063 6.646935 4.539779 9.175068 9.622872 25 C 3.793521 8.128264 5.613360 10.533941 11.083288 26 C 4.351341 8.284423 5.802489 10.979367 11.714473 27 C 4.460385 5.021626 3.984676 8.105730 9.342501 28 C 4.501216 6.479589 5.126577 9.811482 10.732523 29 C 6.435352 7.029892 6.303782 10.358002 11.516864 30 C 5.831787 7.247075 6.216354 10.680987 11.668210 31 C 6.058848 8.395319 7.140508 11.880247 12.612063 32 H 5.501689 0.987353 4.907218 3.758089 4.108674 33 H 3.362963 3.958474 0.984385 4.671409 6.304509 34 H 8.006685 4.858385 7.571745 3.220774 0.972880 35 H 6.201001 3.791626 4.620291 0.983806 3.312222 36 H 4.874611 9.126478 7.046561 11.457777 11.639213 37 H 3.525259 3.917847 2.137993 6.296707 7.741850 38 H 5.136364 4.285342 3.752823 6.789906 8.335462 39 H 2.612112 4.770076 3.246332 7.888203 8.779756 40 H 2.094339 6.523029 3.649306 8.072899 8.685127 41 H 2.083384 6.228562 2.954949 8.178025 9.145337 42 H 4.780644 8.041489 6.644055 11.303426 11.695455 43 H 2.664832 6.705328 5.082149 9.212231 9.379580 44 H 4.035865 8.526469 5.579260 10.543358 11.205186 45 H 5.430743 9.340087 6.857425 12.068568 12.796061 46 H 4.263321 8.087741 5.250071 10.598457 11.553017 47 H 6.682597 9.262955 7.983477 12.759169 13.386208 11 12 13 14 15 11 O 0.000000 12 O 3.155905 0.000000 13 O 9.243048 6.735949 0.000000 14 O 6.696740 5.299161 3.734826 0.000000 15 O 11.555643 8.916432 3.619907 6.415070 0.000000 16 O 8.899083 6.430640 8.625291 9.748639 10.430167 17 N 7.752436 4.804654 4.060956 5.595125 6.493028 18 N 4.334034 2.334346 7.917584 7.206361 10.123634 19 N 5.753726 2.876987 5.670340 5.798777 8.080700 20 N 8.022448 5.194473 6.343209 7.610483 8.393257 21 N 6.372372 4.537084 9.181297 9.141364 11.175018 22 C 3.729346 2.415516 5.622515 3.237497 8.338709 23 C 2.920373 1.431134 7.928552 6.557331 10.190476 24 C 2.465552 1.433371 6.792245 4.575815 9.163591 25 C 1.420334 2.393546 8.090915 5.677781 10.659571 26 C 2.368584 2.344494 8.331948 6.501774 10.964912 27 C 7.153503 4.236268 5.329571 6.322922 7.627267 28 C 5.422641 2.865405 7.029999 6.913551 9.270468 29 C 7.856758 5.276211 7.649477 8.564755 9.612524 30 C 6.526832 4.168234 7.914928 8.190701 9.985101 31 C 5.132335 3.636230 9.143313 8.602642 11.210177 32 H 10.013460 7.190346 2.976078 5.696879 1.978454 33 H 7.856922 5.598510 2.042074 2.852236 5.610314 34 H 12.442085 10.238421 5.253944 6.928490 2.629540 35 H 11.009293 8.655080 2.050767 4.851358 3.032709 36 H 0.970255 3.644762 9.292843 6.477719 11.511364 37 H 7.380092 4.583220 3.442404 4.665456 6.300820 38 H 8.741865 5.800746 4.187803 6.272086 6.447169 39 H 5.288531 2.276739 5.141560 4.942801 7.531598 40 H 3.914369 3.367498 5.923622 2.883614 8.653028 41 H 4.137621 2.732046 5.611907 3.619649 8.625177 42 H 2.747764 2.080157 8.765277 7.296307 10.785561 43 H 2.546219 2.060229 7.055990 4.644343 9.102295 44 H 2.085237 3.282741 8.154488 5.459735 10.940681 45 H 2.497495 3.303922 9.410644 7.528654 12.039631 46 H 3.315145 2.748258 7.874033 6.245455 10.737203 47 H 4.915983 4.072894 10.053461 9.238300 12.078490 16 17 18 19 20 16 O 0.000000 17 N 4.600179 0.000000 18 N 4.597614 4.790165 0.000000 19 N 4.092013 2.316557 2.489967 0.000000 20 N 2.296206 2.304281 4.094036 2.403158 0.000000 21 N 3.054896 5.434869 2.254328 3.580554 3.760396 22 C 7.852963 4.943107 4.338697 3.821609 6.145358 23 C 6.016527 5.433031 1.445741 3.186330 5.252118 24 C 7.684185 5.567011 3.548156 3.905775 6.305628 25 C 8.062002 6.557889 3.698046 4.668418 6.977387 26 C 6.809653 6.049944 2.535575 3.926359 6.011902 27 C 3.477440 1.357596 3.671801 1.403155 1.298499 28 C 3.596873 3.548577 1.375465 1.379502 2.735025 29 C 1.220493 3.616116 3.610547 2.872629 1.408802 30 C 2.383334 4.074969 2.214602 2.427826 2.418585 31 C 4.264416 5.725451 1.397981 3.553525 4.494046 32 H 8.560274 4.768227 8.229990 6.223835 6.553158 33 H 7.909239 3.424974 6.730829 4.581877 5.643565 34 H 12.790499 8.690223 11.831686 10.001231 10.704903 35 H 10.500065 6.006396 9.949274 7.716775 8.245553 36 H 9.705555 8.216487 5.152229 6.358043 8.694042 37 H 5.447922 1.008121 4.960285 2.509919 3.172122 38 H 4.616115 1.006904 5.627079 3.205166 2.425463 39 H 5.047482 2.529500 2.776181 1.014036 3.268626 40 H 8.918635 5.842780 5.348101 4.891512 7.179391 41 H 7.299763 4.492028 4.117109 3.396245 5.603337 42 H 6.567363 6.346649 2.057061 4.108532 6.038500 43 H 8.476260 6.257579 4.302113 4.719393 7.091617 44 H 8.684177 6.910912 4.548987 5.219986 7.498528 45 H 7.178076 6.977568 3.022007 4.794440 6.688566 46 H 6.394891 5.475680 2.689126 3.510536 5.482408 47 H 5.185820 6.767206 2.159406 4.544615 5.573070 21 22 23 24 25 21 N 0.000000 22 C 6.480804 0.000000 23 C 3.630043 3.456573 0.000000 24 C 5.799648 1.519180 2.345851 0.000000 25 C 5.849849 2.547422 2.368237 1.552398 0.000000 26 C 4.499399 3.282347 1.535212 2.394313 1.528490 27 C 4.087259 4.933244 4.557720 5.228231 6.037106 28 C 2.260381 4.465656 2.560735 4.100703 4.544487 29 C 2.591201 6.643269 4.975815 6.509199 6.964155 30 C 1.384068 5.832887 3.636957 5.438772 5.751685 31 C 1.302994 5.710921 2.522800 4.823389 4.743956 32 H 9.213713 6.939669 8.394637 7.624809 9.111956 33 H 8.145955 4.164781 6.658154 5.499957 6.579246 34 H 13.170238 9.360412 11.623147 10.195265 11.689192 35 H 11.206998 7.376066 9.903874 8.591408 9.903666 36 H 7.251496 3.816575 3.710410 2.688399 1.962360 37 H 5.950323 4.258098 5.356447 5.103388 6.121308 38 H 5.985015 5.897681 6.373739 6.569175 7.533862 39 H 4.306708 3.020111 3.024663 3.183316 4.202986 40 H 7.516770 1.093902 4.342990 2.168639 2.884395 41 H 6.108802 1.094227 3.473334 2.174984 2.765635 42 H 3.897933 4.222574 1.096524 2.870045 2.758437 43 H 6.529060 2.146431 3.047477 1.097038 2.197916 44 H 6.639133 2.606001 3.341505 2.212904 1.100005 45 H 4.629658 4.315248 2.208518 3.355243 2.182661 46 H 4.466746 3.197714 2.167690 2.812130 2.180877 47 H 2.131593 6.202100 2.788714 5.123288 4.813605 26 27 28 29 30 26 C 0.000000 27 C 5.272298 0.000000 28 C 3.476553 2.337495 0.000000 29 C 5.791586 2.374055 2.464955 0.000000 30 C 4.517053 2.720419 1.376549 1.471873 0.000000 31 C 3.432230 4.458531 2.194655 3.581850 2.134855 32 H 9.267604 5.787411 7.358936 7.713629 8.042967 33 H 6.774568 4.499269 5.930888 6.848794 6.929989 34 H 12.294576 9.794885 11.176059 11.882239 12.059830 35 H 10.275111 7.313989 9.072648 9.587449 9.930920 36 H 3.225708 7.743127 6.168318 8.627106 7.336121 37 H 5.796872 2.048920 3.869171 4.400265 4.642234 38 H 6.974955 1.985650 4.317359 3.833308 4.601974 39 H 3.786590 2.103706 2.067744 3.829476 3.293518 40 H 3.940944 5.950499 5.542507 7.712187 6.905055 41 H 3.082868 4.435856 4.083772 6.115921 5.388749 42 H 2.171586 5.436699 3.333785 5.615781 4.207068 43 H 3.275952 6.000693 4.913544 7.306103 6.227970 44 H 2.200183 6.514437 5.251120 7.583541 6.460052 45 H 1.091954 6.095017 4.119666 6.275931 4.934043 46 H 1.095005 4.743018 3.243073 5.372869 4.262898 47 H 3.551476 5.523103 3.223302 4.611808 3.193345 31 32 33 34 35 31 C 0.000000 32 H 9.271104 0.000000 33 H 8.008041 4.625292 0.000000 34 H 13.010961 4.268930 7.076821 0.000000 35 H 11.178737 3.611224 3.790501 4.075012 0.000000 36 H 6.020715 10.079054 7.975774 12.195961 10.951235 37 H 6.057233 4.698029 2.477541 8.316223 5.448232 38 H 6.440587 4.833392 3.814846 8.792971 5.965242 39 H 4.036106 5.716284 4.084287 9.282189 7.174622 40 H 6.693702 7.444795 4.466180 9.402275 7.486118 41 H 5.457277 7.184545 3.897252 9.844785 7.444261 42 H 2.654209 8.987185 7.608007 12.126697 10.704679 43 H 5.504577 7.651606 5.988261 9.907465 8.729511 44 H 5.602252 9.501134 6.498578 11.878768 9.890767 45 H 3.507996 10.320556 7.821906 13.369952 11.358153 46 H 3.640515 9.060282 6.186105 12.177143 9.831269 47 H 1.082670 10.149702 8.886242 13.777158 12.080030 36 37 38 39 40 36 H 0.000000 37 H 7.766991 0.000000 38 H 9.216284 1.720908 0.000000 39 H 5.773721 2.424882 3.524135 0.000000 40 H 3.765184 5.064083 6.757867 4.089042 0.000000 41 H 4.404378 3.793628 5.402976 2.808848 1.792787 42 H 3.530756 6.323297 7.280032 3.925740 5.006894 43 H 2.433588 5.792670 7.258993 3.902970 2.456971 44 H 2.338623 6.354416 7.854713 4.757426 2.604711 45 H 3.436939 6.783309 7.868308 4.777063 4.869156 46 H 4.080833 5.185808 6.347384 3.504648 3.893009 47 H 5.824438 7.049705 7.507620 4.916981 7.105595 41 42 43 44 45 41 H 0.000000 42 H 4.416249 0.000000 43 H 3.070113 3.245647 0.000000 44 H 2.669128 3.827546 2.828088 0.000000 45 H 4.100071 2.448713 4.101859 2.711504 0.000000 46 H 2.640641 3.060518 3.853167 2.449924 1.781670 47 H 6.034020 2.537023 5.703528 5.704186 3.337451 46 47 46 H 0.000000 47 H 3.987981 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.114136 0.269083 -0.152531 2 15 0 -1.174801 -1.599137 0.804044 3 15 0 -5.831839 0.468876 -0.562901 4 8 0 -1.960356 -0.797869 -0.418678 5 8 0 -4.451105 -0.457246 -0.709107 6 8 0 0.201438 -1.774178 0.030974 7 8 0 -2.805047 1.395131 -1.219224 8 8 0 -0.834607 -0.434483 1.872779 9 8 0 -6.132766 0.466897 0.997235 10 8 0 -6.974792 -0.474513 -1.124749 11 8 0 4.329840 -4.143451 -0.792479 12 8 0 2.723615 -1.430590 -0.934450 13 8 0 -3.279637 0.678555 1.275864 14 8 0 -1.878478 -2.783226 1.317710 15 8 0 -5.600721 1.744679 -1.289224 16 8 0 4.284584 4.694246 0.249987 17 7 0 0.434374 2.303905 1.039790 18 7 0 4.382576 0.188161 -0.657564 19 7 0 2.292708 1.120515 0.323816 20 7 0 2.370368 3.497420 0.669446 21 7 0 5.556154 2.109762 -0.767824 22 6 0 1.279912 -2.550370 0.645592 23 6 0 4.133244 -1.229703 -0.790455 24 6 0 2.356667 -2.714512 -0.413447 25 6 0 3.652956 -3.342531 0.165489 26 6 0 4.523641 -2.109430 0.405600 27 6 0 1.742153 2.361051 0.679909 28 6 0 3.583666 1.189937 -0.157470 29 6 0 3.703490 3.621132 0.231034 30 6 0 4.308313 2.358466 -0.223137 31 6 0 5.569015 0.831772 -1.021538 32 1 0 -3.632235 1.896866 -1.416427 33 1 0 -1.673093 -0.101217 2.266338 34 1 0 -7.378254 -0.087243 -1.920824 35 1 0 -5.315515 0.634681 1.518602 36 1 0 3.782237 -4.917652 -0.997756 37 1 0 0.070211 1.453965 1.441407 38 1 0 0.080815 3.174387 1.401885 39 1 0 1.691517 0.371005 -0.000334 40 1 0 0.886377 -3.520842 0.961716 41 1 0 1.648863 -1.994850 1.513119 42 1 0 4.655540 -1.568051 -1.693280 43 1 0 1.961857 -3.320554 -1.238269 44 1 0 3.458787 -3.909898 1.087663 45 1 0 5.585581 -2.362700 0.427981 46 1 0 4.255149 -1.606875 1.340686 47 1 0 6.386443 0.271804 -1.457911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2014730 0.0643444 0.0524953 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4096.6448696461 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66687313 A.U. after 12 cycles Convg = 0.7565D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012820008 RMS 0.001655838 Step number 50 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00333 0.00380 0.00513 0.00673 0.00767 Eigenvalues --- 0.01027 0.01189 0.01269 0.01594 0.01883 Eigenvalues --- 0.02275 0.02329 0.02366 0.02632 0.02716 Eigenvalues --- 0.02842 0.03049 0.03057 0.03299 0.03330 Eigenvalues --- 0.03625 0.03746 0.04023 0.04452 0.04796 Eigenvalues --- 0.04928 0.05107 0.05283 0.05499 0.05530 Eigenvalues --- 0.05679 0.05837 0.05964 0.06072 0.06430 Eigenvalues --- 0.06820 0.07269 0.07502 0.07800 0.08399 Eigenvalues --- 0.09146 0.11433 0.11651 0.11882 0.12176 Eigenvalues --- 0.13768 0.14173 0.14345 0.14626 0.15096 Eigenvalues --- 0.15409 0.15704 0.15981 0.15995 0.16045 Eigenvalues --- 0.16270 0.16327 0.16355 0.16805 0.17056 Eigenvalues --- 0.17563 0.17902 0.18342 0.18654 0.20393 Eigenvalues --- 0.20839 0.20879 0.21804 0.22120 0.23393 Eigenvalues --- 0.23732 0.24007 0.24301 0.24600 0.24996 Eigenvalues --- 0.25013 0.25094 0.25121 0.25796 0.26418 Eigenvalues --- 0.27510 0.27601 0.28456 0.30120 0.33910 Eigenvalues --- 0.34069 0.34274 0.34292 0.34305 0.34384 Eigenvalues --- 0.34489 0.37021 0.38178 0.38972 0.39570 Eigenvalues --- 0.40425 0.41659 0.43585 0.44067 0.45925 Eigenvalues --- 0.48266 0.49919 0.51083 0.51773 0.54434 Eigenvalues --- 0.55616 0.56275 0.58618 0.59928 0.60909 Eigenvalues --- 0.61402 0.61747 0.64208 0.66820 0.67968 Eigenvalues --- 0.74137 0.76834 0.77013 0.78101 0.80139 Eigenvalues --- 0.84210 0.85139 0.92010 0.93803 0.95633 Eigenvalues --- 0.97776 0.98142 0.99923 1.00264 1.02126 Eigenvalues --- 1.05094 1.20047 1.28150 3.49539 24.19549 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.335 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03072046 RMS(Int)= 0.00058732 Iteration 2 RMS(Cart)= 0.00065967 RMS(Int)= 0.00042650 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00042650 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01198 0.00403 0.00000 0.00442 0.00442 3.01640 R2 3.06160 0.00546 0.00000 0.00598 0.00598 3.06758 R3 2.98873 0.00150 0.00000 0.00204 0.00204 2.99077 R4 2.82536 0.00048 0.00000 0.00004 0.00004 2.82540 R5 3.13613 0.00053 0.00000 -0.00103 -0.00103 3.13510 R6 3.00122 0.00431 0.00000 0.00278 0.00278 3.00401 R7 3.05549 -0.00167 0.00000 -0.00171 -0.00171 3.05378 R8 2.77802 0.00013 0.00000 0.00031 0.00031 2.77833 R9 3.15392 -0.00326 0.00000 -0.00395 -0.00395 3.14997 R10 3.00257 -0.00250 0.00000 -0.00257 -0.00257 3.00000 R11 2.99508 0.00318 0.00000 0.00380 0.00380 2.99888 R12 2.80841 0.00008 0.00000 0.00090 0.00090 2.80931 R13 2.76658 -0.00470 0.00000 -0.00901 -0.00901 2.75758 R14 1.86583 0.00183 0.00000 0.00318 0.00318 1.86901 R15 1.86022 -0.00059 0.00000 -0.00143 -0.00143 1.85878 R16 1.85912 0.00097 0.00000 0.00192 0.00192 1.86105 R17 1.83848 0.00015 0.00000 0.00068 0.00068 1.83916 R18 2.68404 -0.00013 0.00000 -0.00112 -0.00112 2.68292 R19 1.83352 -0.00001 0.00000 -0.00005 -0.00005 1.83347 R20 2.70445 0.00041 0.00000 -0.00210 -0.00210 2.70235 R21 2.70868 0.00063 0.00000 -0.00005 -0.00005 2.70863 R22 2.30640 -0.00091 0.00000 -0.00101 -0.00101 2.30539 R23 2.56548 0.01282 0.00000 0.02112 0.02112 2.58661 R24 1.90507 0.00343 0.00000 0.00654 0.00654 1.91161 R25 1.90277 0.00337 0.00000 0.00724 0.00724 1.91001 R26 2.73205 0.00020 0.00000 0.00295 0.00295 2.73501 R27 2.59925 -0.00143 0.00000 -0.00051 -0.00049 2.59876 R28 2.64180 -0.00038 0.00000 -0.00001 0.00001 2.64181 R29 2.65158 -0.00269 0.00000 -0.00405 -0.00405 2.64753 R30 2.60688 -0.00111 0.00000 -0.00110 -0.00108 2.60580 R31 1.91625 -0.00001 0.00000 0.00004 0.00004 1.91629 R32 2.45381 -0.00159 0.00000 -0.00263 -0.00264 2.45117 R33 2.66225 0.00315 0.00000 0.00467 0.00465 2.66690 R34 2.61551 0.00016 0.00000 0.00043 0.00041 2.61592 R35 2.46230 0.00029 0.00000 0.00007 0.00007 2.46237 R36 2.87083 0.00228 0.00000 0.00144 0.00144 2.87227 R37 2.06718 0.00029 0.00000 0.00075 0.00075 2.06793 R38 2.06779 0.00030 0.00000 0.00070 0.00070 2.06849 R39 2.90113 -0.00055 0.00000 -0.00040 -0.00040 2.90073 R40 2.07213 0.00006 0.00000 0.00025 0.00025 2.07238 R41 2.93361 0.00026 0.00000 0.00179 0.00179 2.93540 R42 2.07310 0.00003 0.00000 -0.00007 -0.00007 2.07304 R43 2.88843 -0.00073 0.00000 -0.00058 -0.00058 2.88784 R44 2.07871 -0.00001 0.00000 -0.00006 -0.00006 2.07865 R45 2.06349 -0.00005 0.00000 0.00006 0.00006 2.06356 R46 2.06926 -0.00000 0.00000 -0.00022 -0.00022 2.06904 R47 2.60130 -0.00009 0.00000 0.00026 0.00026 2.60156 R48 2.78144 -0.00085 0.00000 -0.00096 -0.00096 2.78047 R49 2.04595 -0.00007 0.00000 0.00009 0.00009 2.04604 A1 1.81306 0.00054 0.00000 0.00371 0.00371 1.81677 A2 1.79519 -0.00170 0.00000 -0.00378 -0.00378 1.79141 A3 2.00754 -0.00201 0.00000 -0.00344 -0.00344 2.00411 A4 1.82220 0.00425 0.00000 0.00537 0.00537 1.82758 A5 1.93868 -0.00299 0.00000 -0.00699 -0.00699 1.93169 A6 2.06122 0.00234 0.00000 0.00595 0.00595 2.06717 A7 1.67575 0.00481 0.00000 0.00585 0.00585 1.68160 A8 1.81194 -0.00077 0.00000 0.00064 0.00064 1.81257 A9 2.00397 -0.00189 0.00000 -0.00280 -0.00280 2.00118 A10 1.79139 0.00028 0.00000 -0.00020 -0.00021 1.79118 A11 2.08990 -0.00279 0.00000 -0.00445 -0.00445 2.08545 A12 2.03749 0.00114 0.00000 0.00209 0.00209 2.03957 A13 1.81523 -0.00176 0.00000 -0.00106 -0.00106 1.81417 A14 1.80827 -0.00159 0.00000 -0.00575 -0.00574 1.80252 A15 1.88062 0.00361 0.00000 0.00557 0.00556 1.88619 A16 1.78315 0.00189 0.00000 0.00679 0.00680 1.78995 A17 2.10645 -0.00335 0.00000 -0.00972 -0.00972 2.09674 A18 2.03742 0.00094 0.00000 0.00370 0.00371 2.04113 A19 2.14459 0.00183 0.00000 0.00266 0.00266 2.14725 A20 1.98650 0.00440 0.00000 -0.00246 -0.00246 1.98404 A21 2.08568 -0.00290 0.00000 -0.00126 -0.00126 2.08442 A22 1.91005 0.00156 0.00000 -0.00311 -0.00311 1.90694 A23 1.90594 0.00200 0.00000 0.00658 0.00658 1.91252 A24 1.94208 -0.00206 0.00000 -0.00775 -0.00775 1.93433 A25 1.93071 0.00136 0.00000 0.00482 0.00482 1.93553 A26 1.90041 0.00010 0.00000 0.00060 0.00060 1.90101 A27 1.91911 -0.00058 0.00000 0.00083 0.00082 1.91993 A28 2.08182 -0.00037 0.00000 -0.03213 -0.03518 2.04664 A29 1.97925 0.00109 0.00000 -0.02068 -0.02385 1.95540 A30 2.04740 -0.00108 0.00000 -0.03496 -0.03927 2.00813 A31 2.27513 -0.00192 0.00000 -0.00376 -0.00386 2.27127 A32 2.18211 0.00160 0.00000 0.00349 0.00339 2.18550 A33 1.82584 0.00032 0.00000 -0.00004 -0.00007 1.82578 A34 1.99460 0.00054 0.00000 0.00240 0.00238 1.99698 A35 2.09668 -0.00008 0.00000 0.00241 0.00238 2.09906 A36 2.07200 -0.00055 0.00000 0.00151 0.00148 2.07349 A37 2.13787 0.00018 0.00000 0.00137 0.00131 2.13919 A38 1.83565 -0.00021 0.00000 -0.00012 -0.00013 1.83553 A39 1.86163 0.00575 0.00000 0.00592 0.00592 1.86755 A40 1.90357 -0.00196 0.00000 0.00170 0.00171 1.90528 A41 1.88816 -0.00129 0.00000 0.00259 0.00259 1.89075 A42 1.93969 -0.00276 0.00000 -0.00446 -0.00448 1.93521 A43 1.94825 -0.00010 0.00000 -0.00202 -0.00204 1.94621 A44 1.92046 0.00047 0.00000 -0.00315 -0.00317 1.91729 A45 1.89313 0.00056 0.00000 -0.00049 -0.00049 1.89264 A46 1.82185 0.00045 0.00000 0.00216 0.00215 1.82400 A47 1.92091 -0.00031 0.00000 0.00011 0.00011 1.92102 A48 2.03366 -0.00155 0.00000 -0.00617 -0.00617 2.02749 A49 1.87146 0.00047 0.00000 0.00235 0.00235 1.87381 A50 1.92145 0.00040 0.00000 0.00212 0.00212 1.92357 A51 1.91565 0.00161 0.00000 0.00102 0.00102 1.91666 A52 1.85892 -0.00022 0.00000 0.00019 0.00018 1.85910 A53 1.88986 -0.00014 0.00000 -0.00033 -0.00033 1.88953 A54 1.95582 -0.00084 0.00000 0.00026 0.00026 1.95608 A55 1.90577 -0.00038 0.00000 0.00189 0.00189 1.90766 A56 1.93630 0.00003 0.00000 -0.00307 -0.00307 1.93323 A57 1.95469 -0.00009 0.00000 -0.00038 -0.00038 1.95432 A58 1.86440 -0.00052 0.00000 0.00041 0.00041 1.86481 A59 1.93767 0.00018 0.00000 0.00143 0.00142 1.93910 A60 1.78020 0.00038 0.00000 -0.00042 -0.00043 1.77977 A61 1.95401 -0.00020 0.00000 -0.00073 -0.00073 1.95329 A62 1.96597 0.00025 0.00000 -0.00044 -0.00044 1.96553 A63 1.76710 -0.00015 0.00000 0.00161 0.00160 1.76870 A64 1.97815 -0.00007 0.00000 -0.00023 -0.00023 1.97793 A65 1.91766 0.00014 0.00000 -0.00054 -0.00053 1.91713 A66 1.94989 -0.00014 0.00000 -0.00023 -0.00023 1.94966 A67 1.94414 0.00022 0.00000 -0.00058 -0.00058 1.94356 A68 1.90435 0.00000 0.00000 0.00002 0.00002 1.90437 A69 1.99109 -0.00034 0.00000 0.00111 0.00112 1.99222 A70 2.10020 0.00043 0.00000 0.00095 0.00096 2.10117 A71 2.19179 -0.00008 0.00000 -0.00210 -0.00213 2.18966 A72 2.25718 -0.00114 0.00000 -0.00054 -0.00056 2.25662 A73 1.87041 0.00032 0.00000 0.00031 0.00032 1.87073 A74 2.15555 0.00082 0.00000 0.00026 0.00025 2.15581 A75 2.12106 -0.00034 0.00000 -0.00202 -0.00200 2.11906 A76 2.16932 0.00102 0.00000 0.00303 0.00305 2.17236 A77 1.99274 -0.00068 0.00000 -0.00099 -0.00103 1.99172 A78 1.91861 -0.00026 0.00000 -0.00029 -0.00030 1.91832 A79 2.27321 0.00105 0.00000 0.00153 0.00154 2.27474 A80 2.09115 -0.00079 0.00000 -0.00118 -0.00118 2.08997 A81 1.97412 -0.00017 0.00000 0.00016 0.00019 1.97431 A82 2.10318 0.00034 0.00000 0.00104 0.00103 2.10420 A83 2.20585 -0.00017 0.00000 -0.00118 -0.00119 2.20465 D1 -1.94372 0.00220 0.00000 0.01781 0.01781 -1.92591 D2 2.44374 -0.00199 0.00000 0.01208 0.01209 2.45583 D3 0.17884 -0.00230 0.00000 0.00972 0.00972 0.18856 D4 -3.13110 -0.00239 0.00000 -0.00413 -0.00413 -3.13523 D5 -1.25549 -0.00259 0.00000 -0.00512 -0.00511 -1.26059 D6 0.98424 0.00138 0.00000 0.00160 0.00159 0.98583 D7 2.72097 0.00053 0.00000 -0.00228 -0.00228 2.71869 D8 0.83217 -0.00085 0.00000 -0.00674 -0.00673 0.82544 D9 -1.33068 -0.00195 0.00000 -0.00591 -0.00592 -1.33660 D10 -2.62317 -0.00272 0.00000 -0.00389 -0.00389 -2.62706 D11 -0.79713 -0.00120 0.00000 -0.00234 -0.00234 -0.79947 D12 1.44781 -0.00162 0.00000 -0.00105 -0.00105 1.44676 D13 -3.05604 0.00065 0.00000 0.00383 0.00384 -3.05220 D14 1.38325 0.00014 0.00000 0.00167 0.00167 1.38492 D15 -0.90729 0.00050 0.00000 0.00249 0.00249 -0.90480 D16 1.17845 -0.00338 0.00000 -0.00394 -0.00394 1.17452 D17 2.91572 0.00161 0.00000 0.00240 0.00241 2.91813 D18 -1.04579 -0.00105 0.00000 -0.00222 -0.00222 -1.04801 D19 -1.25201 -0.00027 0.00000 -0.00650 -0.00649 -1.25850 D20 -3.11062 -0.00121 0.00000 -0.01159 -0.01159 -3.12221 D21 1.00317 -0.00328 0.00000 -0.01557 -0.01558 0.98759 D22 0.79375 0.00115 0.00000 -0.00750 -0.00749 0.78626 D23 2.67112 -0.00047 0.00000 -0.01176 -0.01175 2.65937 D24 -1.31626 -0.00000 0.00000 -0.00773 -0.00775 -1.32401 D25 -2.03767 -0.00104 0.00000 -0.00780 -0.00780 -2.04548 D26 2.36278 0.00073 0.00000 -0.00711 -0.00709 2.35569 D27 0.02601 0.00286 0.00000 -0.00288 -0.00289 0.02311 D28 2.98988 -0.00298 0.00000 -0.01016 -0.01016 2.97972 D29 0.89353 -0.00193 0.00000 -0.00916 -0.00917 0.88436 D30 -1.19516 -0.00061 0.00000 -0.00786 -0.00785 -1.20301 D31 -1.16215 0.00010 0.00000 -0.00151 -0.00152 -1.16367 D32 -3.09730 -0.00002 0.00000 -0.00106 -0.00106 -3.09836 D33 1.03628 -0.00009 0.00000 -0.00166 -0.00166 1.03462 D34 -2.63852 0.00104 0.00000 0.01394 0.01394 -2.62458 D35 -0.45921 -0.00024 0.00000 0.00761 0.00761 -0.45160 D36 1.60223 0.00033 0.00000 0.01133 0.01133 1.61356 D37 2.16798 -0.00007 0.00000 -0.00479 -0.00479 2.16320 D38 0.04719 0.00015 0.00000 -0.00579 -0.00579 0.04140 D39 -2.03628 0.00032 0.00000 -0.00210 -0.00210 -2.03839 D40 0.49141 0.00056 0.00000 0.08743 0.08607 0.57748 D41 -2.66460 0.00055 0.00000 0.08462 0.08326 -2.58134 D42 3.01626 -0.00036 0.00000 -0.06179 -0.06043 2.95583 D43 -0.13975 -0.00037 0.00000 -0.06460 -0.06324 -0.20299 D44 0.48806 0.00025 0.00000 -0.00710 -0.00710 0.48096 D45 -1.56003 0.00025 0.00000 -0.00560 -0.00560 -1.56564 D46 2.56198 0.00044 0.00000 -0.00593 -0.00593 2.55605 D47 -2.67171 -0.00021 0.00000 -0.03334 -0.03334 -2.70505 D48 1.56338 -0.00022 0.00000 -0.03184 -0.03184 1.53154 D49 -0.59779 -0.00002 0.00000 -0.03217 -0.03217 -0.62996 D50 -0.03841 -0.00030 0.00000 -0.01908 -0.01903 -0.05744 D51 3.11309 -0.00050 0.00000 -0.02153 -0.02147 3.09162 D52 3.11856 0.00008 0.00000 0.00308 0.00308 3.12164 D53 -0.01312 -0.00012 0.00000 0.00064 0.00064 -0.01248 D54 -3.11090 0.00056 0.00000 0.01950 0.01956 -3.09134 D55 0.02149 0.00051 0.00000 0.02229 0.02233 0.04382 D56 0.01638 0.00017 0.00000 -0.00121 -0.00121 0.01517 D57 -3.13442 0.00012 0.00000 0.00158 0.00156 -3.13286 D58 3.04454 -0.00037 0.00000 -0.01189 -0.01188 3.03266 D59 -0.08176 -0.00037 0.00000 -0.00894 -0.00893 -0.09069 D60 0.41587 -0.00004 0.00000 -0.02479 -0.02480 0.39107 D61 -2.71043 -0.00004 0.00000 -0.02185 -0.02185 -2.73227 D62 -3.07326 -0.00005 0.00000 -0.00418 -0.00418 -3.07744 D63 0.05699 0.00018 0.00000 -0.00138 -0.00139 0.05559 D64 -0.43682 -0.00023 0.00000 0.00880 0.00881 -0.42801 D65 2.69342 -0.00000 0.00000 0.01160 0.01160 2.70502 D66 -3.07646 0.00053 0.00000 0.02325 0.02325 -3.05321 D67 0.04895 0.00052 0.00000 0.02013 0.02013 0.06908 D68 -3.11954 -0.00061 0.00000 -0.02064 -0.02066 -3.14019 D69 0.01064 -0.00040 0.00000 -0.01897 -0.01898 -0.00834 D70 0.00336 0.00006 0.00000 -0.00078 -0.00078 0.00258 D71 -3.11554 0.00003 0.00000 -0.00399 -0.00399 -3.11953 D72 -0.01229 -0.00014 0.00000 0.00123 0.00123 -0.01106 D73 3.13915 -0.00010 0.00000 -0.00177 -0.00174 3.13741 D74 0.93437 0.00121 0.00000 0.00089 0.00089 0.93526 D75 2.99598 0.00146 0.00000 0.00195 0.00195 2.99792 D76 -1.13475 0.00065 0.00000 -0.00045 -0.00045 -1.13520 D77 3.00729 0.00080 0.00000 0.00406 0.00405 3.01134 D78 -1.21428 0.00105 0.00000 0.00511 0.00511 -1.20918 D79 0.93818 0.00025 0.00000 0.00272 0.00271 0.94089 D80 -1.12467 -0.00067 0.00000 -0.00474 -0.00473 -1.12940 D81 0.93694 -0.00042 0.00000 -0.00368 -0.00367 0.93326 D82 3.08939 -0.00123 0.00000 -0.00607 -0.00607 3.08333 D83 0.68025 0.00029 0.00000 -0.00588 -0.00588 0.67437 D84 2.77092 -0.00000 0.00000 -0.00529 -0.00529 2.76563 D85 -1.37679 0.00006 0.00000 -0.00582 -0.00582 -1.38262 D86 2.76712 0.00042 0.00000 -0.00851 -0.00852 2.75861 D87 -1.42539 0.00012 0.00000 -0.00792 -0.00792 -1.43331 D88 0.71008 0.00018 0.00000 -0.00845 -0.00845 0.70162 D89 -1.38081 0.00021 0.00000 -0.00824 -0.00824 -1.38905 D90 0.70986 -0.00008 0.00000 -0.00764 -0.00765 0.70221 D91 2.84533 -0.00002 0.00000 -0.00818 -0.00818 2.83715 D92 -1.60626 0.00040 0.00000 0.00132 0.00132 -1.60493 D93 0.38145 -0.00004 0.00000 0.00142 0.00141 0.38286 D94 2.48745 0.00039 0.00000 0.00029 0.00029 2.48774 D95 2.58191 -0.00094 0.00000 -0.00019 -0.00019 2.58172 D96 -1.71357 -0.00138 0.00000 -0.00010 -0.00010 -1.71367 D97 0.39243 -0.00095 0.00000 -0.00122 -0.00122 0.39120 D98 0.44674 0.00012 0.00000 -0.00060 -0.00060 0.44614 D99 2.43444 -0.00032 0.00000 -0.00051 -0.00051 2.43393 D100 -1.74274 0.00010 0.00000 -0.00163 -0.00163 -1.74438 D101 1.42371 -0.00025 0.00000 0.00267 0.00267 1.42638 D102 -0.68697 -0.00001 0.00000 0.00211 0.00211 -0.68486 D103 -2.82174 -0.00008 0.00000 0.00267 0.00267 -2.81907 D104 -0.62990 -0.00011 0.00000 0.00312 0.00312 -0.62678 D105 -2.74058 0.00013 0.00000 0.00257 0.00257 -2.73802 D106 1.40783 0.00006 0.00000 0.00313 0.00313 1.41096 D107 -2.72756 -0.00023 0.00000 0.00446 0.00446 -2.72310 D108 1.44495 0.00001 0.00000 0.00390 0.00390 1.44885 D109 -0.68982 -0.00005 0.00000 0.00446 0.00446 -0.68536 D110 0.00660 0.00004 0.00000 0.00005 0.00006 0.00665 D111 3.12823 0.00009 0.00000 0.00291 0.00291 3.13114 D112 -3.12581 -0.00013 0.00000 -0.00221 -0.00220 -3.12801 D113 -0.00418 -0.00008 0.00000 0.00065 0.00065 -0.00352 D114 -0.06790 0.00047 0.00000 0.01416 0.01415 -0.05376 D115 3.09828 0.00042 0.00000 0.01067 0.01066 3.10894 D116 3.08547 0.00026 0.00000 0.01247 0.01245 3.09792 D117 -0.03154 0.00022 0.00000 0.00898 0.00896 -0.02257 Item Value Threshold Converged? Maximum Force 0.012820 0.002500 NO RMS Force 0.001656 0.001667 YES Maximum Displacement 0.143425 0.010000 NO RMS Displacement 0.030666 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.861300 0.000000 3 P 2.754425 5.271314 0.000000 4 O 1.596213 1.659025 4.079666 0.000000 5 O 1.623295 3.784401 1.666891 2.538671 0.000000 6 O 3.909513 1.589652 6.471864 2.421282 4.903305 7 O 1.582648 3.968453 3.241611 2.481592 2.538661 8 O 3.134982 1.615989 5.625831 2.578290 4.442262 9 O 3.236318 5.365827 1.587533 4.584244 2.564016 10 O 4.048069 6.208679 1.586938 5.076490 2.551843 11 O 8.691941 6.268781 11.171909 7.143849 9.535569 12 O 6.160573 4.282774 8.803589 4.775862 7.276398 13 O 1.495138 3.139105 3.144020 2.605275 2.566036 14 O 3.606772 1.470228 5.440626 2.636141 4.005665 15 O 3.101821 5.927013 1.486623 4.529912 2.554582 16 O 8.647452 8.326220 11.030028 8.343546 10.217406 17 N 4.222300 4.188918 6.693508 4.126003 5.843001 18 N 7.544732 6.020846 10.255688 6.441131 8.892881 19 N 5.501495 4.417588 8.210485 4.713026 7.011085 20 N 6.423625 6.179644 8.851733 6.183246 8.020286 21 N 8.922867 7.841062 11.561174 8.089739 10.381266 22 C 5.285975 2.633611 7.817547 3.835243 6.251441 23 C 7.457558 5.561464 10.143120 6.139130 8.650960 24 C 6.252698 3.899973 8.799251 4.733812 7.193159 25 C 7.691366 5.171614 10.255552 6.199684 8.657233 26 C 8.041441 5.738943 10.733814 6.680428 9.213430 27 C 5.350809 4.892013 7.912611 4.967321 6.947142 28 C 6.783361 5.591513 9.481766 5.902074 8.247821 29 C 7.626573 7.147573 10.110595 7.214982 9.196815 30 C 7.739250 6.829721 10.361675 7.032776 9.251137 31 C 8.784146 7.400835 11.467441 7.753513 10.156631 32 H 2.124989 4.819795 2.766125 3.324040 2.595394 33 H 2.847080 2.155059 5.055202 2.791040 4.085281 34 H 4.631267 6.941535 2.137147 5.674826 3.189842 35 H 2.779040 4.738993 2.145225 4.118188 2.614032 36 H 8.681022 6.227343 11.033385 7.098240 9.375226 37 H 3.742417 3.328381 6.304535 3.525875 5.348963 38 H 4.578468 4.934039 6.795583 4.791776 6.174848 39 H 4.825488 3.571541 7.562283 3.854360 6.253129 40 H 5.621406 2.815843 7.949657 4.172184 6.370429 41 H 5.540095 2.939749 8.145523 4.269802 6.676936 42 H 8.163749 6.352811 10.780980 6.804211 9.263914 43 H 6.328114 4.122674 8.708101 4.747850 7.060508 44 H 7.892036 5.179041 10.396554 6.429828 8.814142 45 H 9.130516 6.817194 11.823732 7.766845 10.299137 46 H 7.772235 5.461987 10.489265 6.524214 9.036876 47 H 9.634709 8.120473 12.310352 8.511979 10.943381 6 7 8 9 10 6 O 0.000000 7 O 4.555282 0.000000 8 O 2.502312 4.111055 0.000000 9 O 6.787758 4.115757 5.431691 0.000000 10 O 7.389201 4.573565 6.825671 2.476697 0.000000 11 O 4.831976 9.067248 6.896883 11.567891 11.891953 12 O 2.729290 6.253384 4.658321 9.281471 9.773359 13 O 4.441765 2.644622 2.753599 2.867292 4.550298 14 O 2.643750 4.974328 2.630553 5.349659 6.088103 15 O 6.926416 2.827076 6.115697 2.664570 2.620440 16 O 7.627744 8.005828 7.396460 11.279593 12.502785 17 N 4.161109 4.018940 3.117033 6.795340 8.170441 18 N 4.667000 7.356414 5.840469 10.669791 11.418689 19 N 3.554107 5.352897 3.823194 8.482938 9.520662 20 N 5.701334 5.931890 5.183602 9.038426 10.331755 21 N 6.657244 8.469472 7.360931 11.964003 12.852570 22 C 1.459247 5.986214 3.230524 7.998889 8.687605 23 C 4.056212 7.471736 5.706180 10.575505 11.164563 24 C 2.395152 6.668809 4.545159 9.175907 9.629642 25 C 3.794542 8.152183 5.616457 10.527796 11.084188 26 C 4.353153 8.318991 5.812411 10.983481 11.726296 27 C 4.422965 5.037357 3.968584 8.105954 9.346059 28 C 4.485866 6.520429 5.126798 9.827279 10.758153 29 C 6.411393 7.079606 6.281114 10.373361 11.552496 30 C 5.817101 7.301146 6.206055 10.701833 11.707621 31 C 6.059528 8.457307 7.142605 11.909588 12.661538 32 H 5.513773 0.989036 4.921641 3.772531 4.108513 33 H 3.365589 3.972773 0.983626 4.658228 6.298617 34 H 8.019586 4.864618 7.570074 3.227096 0.973241 35 H 6.187795 3.796809 4.598088 0.984823 3.314177 36 H 4.876097 9.145722 7.046098 11.448001 11.635569 37 H 3.487899 3.920142 2.124255 6.289996 7.732520 38 H 5.094693 4.297397 3.719053 6.786460 8.336862 39 H 2.593725 4.789958 3.275536 7.904341 8.789529 40 H 2.091732 6.525973 3.641307 8.052000 8.669761 41 H 2.081422 6.244471 2.957235 8.168383 9.142480 42 H 4.787895 8.084518 6.659590 11.326817 11.727908 43 H 2.670687 6.726381 5.088160 9.216683 9.389176 44 H 4.033193 8.541318 5.574557 10.523242 11.192561 45 H 5.432476 9.376357 6.867514 12.072296 12.807639 46 H 4.265543 8.123002 5.261410 10.601164 11.563674 47 H 6.690618 9.329356 7.989754 12.793244 13.442444 11 12 13 14 15 11 O 0.000000 12 O 3.155324 0.000000 13 O 9.250260 6.759973 0.000000 14 O 6.679429 5.300336 3.739633 0.000000 15 O 11.582648 8.960642 3.602577 6.405186 0.000000 16 O 8.897556 6.429721 8.621955 9.720726 10.485050 17 N 7.743598 4.792011 4.037688 5.564360 6.462646 18 N 4.338645 2.334307 7.938504 7.201478 10.175526 19 N 5.745424 2.862103 5.678705 5.782806 8.101302 20 N 8.010413 5.185400 6.337468 7.579142 8.429133 21 N 6.377543 4.542957 9.199568 9.129795 11.248990 22 C 3.730061 2.416988 5.622138 3.228963 8.343946 23 C 2.923504 1.430024 7.950231 6.554143 10.236770 24 C 2.465557 1.433345 6.801740 4.566786 9.187935 25 C 1.419740 2.394467 8.097940 5.664452 10.681361 26 C 2.368226 2.345417 8.347162 6.495036 10.997263 27 C 7.141545 4.222761 5.326584 6.296823 7.643348 28 C 5.420760 2.859891 7.044145 6.901171 9.314135 29 C 7.851850 5.273206 7.652413 8.540523 9.666007 30 C 6.526681 4.168425 7.927269 8.174733 10.043760 31 C 5.141045 3.643427 9.165993 8.596912 11.280640 32 H 10.039133 7.230618 2.983234 5.694821 1.986085 33 H 7.858327 5.616860 2.046204 2.859499 5.601361 34 H 12.456708 10.275307 5.250894 6.916073 2.640899 35 H 10.991862 8.662430 2.037341 4.829600 3.020954 36 H 0.970229 3.644955 9.296085 6.457115 11.532991 37 H 7.365568 4.574899 3.439156 4.643169 6.297315 38 H 8.722549 5.789076 4.173848 6.238623 6.456102 39 H 5.280427 2.261340 5.165362 4.942745 7.554817 40 H 3.909265 3.367202 5.918101 2.869828 8.649944 41 H 4.135335 2.734371 5.616376 3.618447 8.632324 42 H 2.759092 2.079371 8.789512 7.295987 10.839232 43 H 2.543100 2.059942 7.066911 4.634378 9.130996 44 H 2.085691 3.283242 8.152163 5.441413 10.947828 45 H 2.496451 3.303509 9.426272 7.520607 12.073889 46 H 3.313967 2.752018 7.889895 6.242709 10.765616 47 H 4.931748 4.084260 10.080318 9.237607 12.155963 16 17 18 19 20 16 O 0.000000 17 N 4.609017 0.000000 18 N 4.598843 4.797763 0.000000 19 N 4.090023 2.324919 2.488885 0.000000 20 N 2.296668 2.313489 4.092093 2.398694 0.000000 21 N 3.058636 5.446800 2.254499 3.580202 3.762372 22 C 7.818055 4.912725 4.330021 3.796319 6.104625 23 C 6.017557 5.434887 1.447303 3.182260 5.247460 24 C 7.669796 5.544825 3.545398 3.885905 6.282363 25 C 8.044913 6.551492 3.696252 4.659658 6.955607 26 C 6.793030 6.061018 2.531860 3.928927 5.996610 27 C 3.477360 1.368772 3.670600 1.401014 1.297103 28 C 3.596746 3.558123 1.375204 1.378929 2.732786 29 C 1.219961 3.628255 3.609704 2.871027 1.411265 30 C 2.384309 4.087171 2.214767 2.427609 2.419399 31 C 4.267394 5.735178 1.397984 3.552639 4.494249 32 H 8.624266 4.746116 8.282376 6.250449 6.601597 33 H 7.879103 3.415059 6.739896 4.586967 5.615757 34 H 12.845868 8.661038 11.877348 10.016085 10.738735 35 H 10.497899 5.979844 9.957277 7.713527 8.239614 36 H 9.703785 8.200190 5.157198 6.346005 8.679597 37 H 5.432044 1.011581 4.959111 2.510363 3.155440 38 H 4.609483 1.010733 5.624090 3.202175 2.419923 39 H 5.047878 2.532868 2.774966 1.014060 3.268215 40 H 8.880406 5.811542 5.338035 4.867179 7.136359 41 H 7.252879 4.479007 4.104102 3.379238 5.557333 42 H 6.577820 6.343084 2.060233 4.101037 6.038664 43 H 8.472830 6.227854 4.303312 4.697732 7.074819 44 H 8.652681 6.903186 4.543084 5.209635 7.465599 45 H 7.166524 6.995467 3.020786 4.802123 6.679190 46 H 6.361822 5.497023 2.679727 3.519443 5.458846 47 H 5.188945 6.776679 2.160070 4.544092 5.573404 21 22 23 24 25 21 N 0.000000 22 C 6.461560 0.000000 23 C 3.632573 3.455287 0.000000 24 C 5.796040 1.519939 2.345591 0.000000 25 C 5.838765 2.549062 2.369391 1.553347 0.000000 26 C 4.479523 3.283265 1.535002 2.394400 1.528181 27 C 4.089020 4.898089 4.552973 5.204502 6.021660 28 C 2.260440 4.445225 2.559638 4.088959 4.536204 29 C 2.591854 6.609599 4.974404 6.493327 6.946345 30 C 1.384287 5.808038 3.637537 5.428707 5.739065 31 C 1.303032 5.700088 2.526419 4.824488 4.738366 32 H 9.289910 6.948568 8.439450 7.647459 9.136735 33 H 8.139074 4.162277 6.671730 5.505291 6.580925 34 H 13.241491 9.362468 11.661316 10.212350 11.701333 35 H 11.219216 7.352352 9.908558 8.579487 9.885549 36 H 7.259368 3.817880 3.713989 2.689290 1.962217 37 H 5.944087 4.226920 5.353579 5.082208 6.107186 38 H 5.983536 5.855525 6.367132 6.541909 7.510497 39 H 4.308332 3.009489 3.020416 3.168062 4.200983 40 H 7.494885 1.094300 4.339199 2.166404 2.880066 41 H 6.075077 1.094597 3.470109 2.174490 2.763954 42 H 3.912682 4.226459 1.096656 2.875452 2.765895 43 H 6.537975 2.148456 3.047776 1.097003 2.196505 44 H 6.615805 2.606638 3.341373 2.213203 1.099973 45 H 4.610261 4.316582 2.208197 3.354988 2.182248 46 H 4.427938 3.199563 2.167029 2.813259 2.180100 47 H 2.131033 6.198579 2.794788 5.131366 4.813168 26 27 28 29 30 26 C 0.000000 27 C 5.267911 0.000000 28 C 3.471673 2.337003 0.000000 29 C 5.775066 2.375885 2.463784 0.000000 30 C 4.502623 2.722167 1.376688 1.471364 0.000000 31 C 3.415615 4.458765 2.194392 3.581808 2.134960 32 H 9.304784 5.813556 7.407054 7.776352 8.107282 33 H 6.782985 4.487116 5.932403 6.826970 6.920574 34 H 12.318044 9.807820 11.214199 11.933920 12.115050 35 H 10.267572 7.306047 9.076336 9.589090 9.937384 36 H 3.225531 7.727067 6.165336 8.621690 7.336414 37 H 5.795285 2.040929 3.866278 4.388362 4.635293 38 H 6.963081 1.983241 4.314457 3.830336 4.599806 39 H 3.796003 2.103170 2.068125 3.830926 3.295496 40 H 3.936894 5.914962 5.521464 7.676009 6.878282 41 H 3.081332 4.405137 4.060692 6.072356 5.353824 42 H 2.173042 5.431236 3.334078 5.621717 4.214998 43 H 3.274438 5.977355 4.905754 7.299632 6.227098 44 H 2.199576 6.493597 5.237506 7.553351 6.436940 45 H 1.091987 6.096795 4.119523 6.264230 4.923489 46 H 1.094887 4.740154 3.233712 5.342806 4.234611 47 H 3.535518 5.523383 3.223358 4.611679 3.193293 31 32 33 34 35 31 C 0.000000 32 H 9.341236 0.000000 33 H 8.010291 4.640822 0.000000 34 H 13.077345 4.270264 7.075028 0.000000 35 H 11.191820 3.623213 3.769715 4.077990 0.000000 36 H 6.032385 10.098112 7.974174 12.204446 10.928753 37 H 6.053577 4.709351 2.471842 8.312744 5.436228 38 H 6.438492 4.859995 3.784925 8.803004 5.955193 39 H 4.036328 5.740990 4.114433 9.298382 7.183454 40 H 6.680607 7.446844 4.458519 9.394945 7.454080 41 H 5.434000 7.201411 3.898504 9.849922 7.424161 42 H 2.669913 9.034022 7.623824 12.172266 10.713778 43 H 5.516267 7.672853 5.995124 9.927657 8.720359 44 H 5.587344 9.515988 6.491590 11.876695 9.859739 45 H 3.490357 10.359830 7.830306 13.393831 11.350378 46 H 3.608201 9.098367 6.195340 12.198545 9.823463 47 H 1.082718 10.223980 8.892303 13.851201 12.096754 36 37 38 39 40 36 H 0.000000 37 H 7.747474 0.000000 38 H 9.192402 1.706146 0.000000 39 H 5.761824 2.438656 3.527985 0.000000 40 H 3.760708 5.031507 6.712807 4.079718 0.000000 41 H 4.402550 3.772663 5.363944 2.816797 1.791424 42 H 3.543293 6.318846 7.274650 3.913535 5.009238 43 H 2.431554 5.769329 7.233476 3.880628 2.456548 44 H 2.339146 6.335478 7.822272 4.758490 2.598861 45 H 3.435944 6.785647 7.861383 4.788146 4.865191 46 H 4.079777 5.189701 6.335070 3.527510 3.889781 47 H 5.844695 7.047236 7.505870 4.917321 7.099772 41 42 43 44 45 41 H 0.000000 42 H 4.416872 0.000000 43 H 3.070870 3.252101 0.000000 44 H 2.665372 3.834343 2.826825 0.000000 45 H 4.099092 2.448285 4.099119 2.712208 0.000000 46 H 2.640190 3.060358 3.853200 2.447409 1.781611 47 H 6.016406 2.558609 5.723393 5.694475 3.316021 46 47 46 H 0.000000 47 H 3.955928 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.127311 0.279024 -0.166139 2 15 0 -1.171051 -1.573187 0.797914 3 15 0 -5.850976 0.451257 -0.538754 4 8 0 -1.963975 -0.782533 -0.426219 5 8 0 -4.468824 -0.467583 -0.693402 6 8 0 0.208272 -1.750881 0.027925 7 8 0 -2.831810 1.390089 -1.253792 8 8 0 -0.834430 -0.402827 1.860160 9 8 0 -6.131470 0.460367 1.023776 10 8 0 -6.989638 -0.507938 -1.088086 11 8 0 4.323994 -4.156614 -0.760287 12 8 0 2.738624 -1.434741 -0.944904 13 8 0 -3.284099 0.701915 1.259350 14 8 0 -1.869054 -2.759207 1.315330 15 8 0 -5.638334 1.730125 -1.266304 16 8 0 4.303189 4.679394 0.284241 17 7 0 0.408508 2.303866 0.941027 18 7 0 4.400375 0.180275 -0.663306 19 7 0 2.292315 1.117866 0.270265 20 7 0 2.378605 3.483347 0.658582 21 7 0 5.591515 2.093573 -0.720250 22 6 0 1.281173 -2.521815 0.647559 23 6 0 4.147112 -1.238664 -0.794289 24 6 0 2.360472 -2.708080 -0.406307 25 6 0 3.651168 -3.338439 0.184994 26 6 0 4.529745 -2.108672 0.411078 27 6 0 1.740100 2.354689 0.628268 28 6 0 3.595531 1.183064 -0.175632 29 6 0 3.722354 3.607278 0.245485 30 6 0 4.330503 2.346686 -0.208358 31 6 0 5.601872 0.817966 -0.985976 32 1 0 -3.666901 1.880618 -1.454284 33 1 0 -1.669883 -0.065928 2.255178 34 1 0 -7.410457 -0.129333 -1.879772 35 1 0 -5.302476 0.630731 1.527385 36 1 0 3.772026 -4.930117 -0.956168 37 1 0 0.068192 1.459978 1.382991 38 1 0 0.083468 3.165855 1.356846 39 1 0 1.696335 0.371266 -0.069901 40 1 0 0.885893 -3.487929 0.975995 41 1 0 1.654779 -1.960496 1.509814 42 1 0 4.673196 -1.583413 -1.692641 43 1 0 1.966284 -3.323893 -1.224113 44 1 0 3.449574 -3.890954 1.114526 45 1 0 5.589921 -2.369008 0.437278 46 1 0 4.263909 -1.594056 1.340206 47 1 0 6.427247 0.257156 -1.406127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2034520 0.0640292 0.0523178 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4096.5591498387 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66784583 A.U. after 12 cycles Convg = 0.4715D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007168306 RMS 0.001228976 Step number 51 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 1.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00377 0.00488 0.00571 0.00679 0.00931 Eigenvalues --- 0.01040 0.01196 0.01261 0.01580 0.01927 Eigenvalues --- 0.02254 0.02326 0.02356 0.02539 0.02675 Eigenvalues --- 0.02781 0.02893 0.03051 0.03084 0.03312 Eigenvalues --- 0.03632 0.03753 0.03984 0.04485 0.04833 Eigenvalues --- 0.04988 0.05137 0.05298 0.05500 0.05550 Eigenvalues --- 0.05668 0.05869 0.05957 0.06070 0.06443 Eigenvalues --- 0.06830 0.07259 0.07489 0.07808 0.08386 Eigenvalues --- 0.09143 0.11415 0.11626 0.11789 0.12165 Eigenvalues --- 0.13798 0.14222 0.14361 0.14632 0.15115 Eigenvalues --- 0.15406 0.15432 0.15662 0.15979 0.15992 Eigenvalues --- 0.16052 0.16263 0.16351 0.16810 0.16949 Eigenvalues --- 0.17565 0.17886 0.18209 0.18529 0.20337 Eigenvalues --- 0.20854 0.20969 0.21302 0.22123 0.23318 Eigenvalues --- 0.23692 0.24002 0.24350 0.24594 0.24959 Eigenvalues --- 0.24997 0.25039 0.25149 0.25825 0.26268 Eigenvalues --- 0.27527 0.27608 0.28430 0.30164 0.33912 Eigenvalues --- 0.34069 0.34262 0.34276 0.34305 0.34384 Eigenvalues --- 0.34489 0.36687 0.37976 0.38719 0.39423 Eigenvalues --- 0.40433 0.41426 0.41978 0.44067 0.45634 Eigenvalues --- 0.48263 0.48968 0.51079 0.51672 0.53702 Eigenvalues --- 0.54773 0.55905 0.57017 0.59433 0.60686 Eigenvalues --- 0.61245 0.61447 0.64049 0.66057 0.67236 Eigenvalues --- 0.69483 0.74930 0.76954 0.78197 0.79980 Eigenvalues --- 0.83008 0.84681 0.91893 0.93819 0.95621 Eigenvalues --- 0.97641 0.98142 0.99932 1.00158 1.02119 Eigenvalues --- 1.05565 1.19427 1.25430 3.46608 24.16316 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.213 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02756977 RMS(Int)= 0.00024410 Iteration 2 RMS(Cart)= 0.00061517 RMS(Int)= 0.00003915 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01640 0.00246 0.00000 0.00672 0.00672 3.02313 R2 3.06758 0.00363 0.00000 0.00873 0.00873 3.07632 R3 2.99077 0.00009 0.00000 0.00049 0.00049 2.99127 R4 2.82540 0.00050 0.00000 0.00086 0.00086 2.82626 R5 3.13510 0.00004 0.00000 0.00018 0.00018 3.13528 R6 3.00401 0.00362 0.00000 0.00650 0.00650 3.01050 R7 3.05378 -0.00181 0.00000 -0.00517 -0.00517 3.04860 R8 2.77833 0.00002 0.00000 -0.00001 -0.00001 2.77832 R9 3.14997 -0.00247 0.00000 -0.00788 -0.00788 3.14209 R10 3.00000 -0.00125 0.00000 -0.00234 -0.00234 2.99766 R11 2.99888 0.00154 0.00000 0.00457 0.00457 3.00345 R12 2.80931 -0.00040 0.00000 0.00002 0.00002 2.80933 R13 2.75758 -0.00304 0.00000 -0.01402 -0.01402 2.74356 R14 1.86901 0.00052 0.00000 0.00241 0.00241 1.87141 R15 1.85878 -0.00019 0.00000 -0.00062 -0.00062 1.85816 R16 1.86105 0.00051 0.00000 0.00194 0.00194 1.86298 R17 1.83916 -0.00034 0.00000 -0.00022 -0.00022 1.83894 R18 2.68292 0.00010 0.00000 -0.00049 -0.00049 2.68243 R19 1.83347 0.00001 0.00000 -0.00003 -0.00003 1.83344 R20 2.70235 0.00091 0.00000 -0.00126 -0.00126 2.70109 R21 2.70863 0.00115 0.00000 0.00106 0.00106 2.70968 R22 2.30539 -0.00060 0.00000 -0.00154 -0.00154 2.30385 R23 2.58661 0.00717 0.00000 0.02604 0.02604 2.61264 R24 1.91161 0.00180 0.00000 0.00711 0.00711 1.91872 R25 1.91001 0.00124 0.00000 0.00678 0.00678 1.91679 R26 2.73501 0.00030 0.00000 0.00262 0.00262 2.73762 R27 2.59876 -0.00063 0.00000 -0.00022 -0.00019 2.59857 R28 2.64181 -0.00056 0.00000 -0.00147 -0.00144 2.64037 R29 2.64753 -0.00236 0.00000 -0.00613 -0.00613 2.64140 R30 2.60580 -0.00086 0.00000 -0.00089 -0.00087 2.60493 R31 1.91629 0.00001 0.00000 0.00029 0.00029 1.91658 R32 2.45117 -0.00164 0.00000 -0.00487 -0.00488 2.44629 R33 2.66690 0.00221 0.00000 0.00815 0.00813 2.67504 R34 2.61592 -0.00030 0.00000 0.00037 0.00033 2.61625 R35 2.46237 0.00005 0.00000 0.00033 0.00032 2.46269 R36 2.87227 0.00189 0.00000 0.00291 0.00291 2.87518 R37 2.06793 0.00019 0.00000 0.00125 0.00125 2.06917 R38 2.06849 0.00018 0.00000 0.00103 0.00103 2.06951 R39 2.90073 -0.00030 0.00000 -0.00038 -0.00038 2.90036 R40 2.07238 -0.00002 0.00000 0.00002 0.00002 2.07240 R41 2.93540 -0.00035 0.00000 -0.00046 -0.00046 2.93495 R42 2.07304 0.00003 0.00000 0.00005 0.00005 2.07309 R43 2.88784 -0.00070 0.00000 -0.00020 -0.00020 2.88764 R44 2.07865 -0.00000 0.00000 -0.00007 -0.00007 2.07858 R45 2.06356 -0.00007 0.00000 -0.00012 -0.00012 2.06343 R46 2.06904 0.00005 0.00000 -0.00007 -0.00007 2.06897 R47 2.60156 0.00052 0.00000 0.00137 0.00136 2.60293 R48 2.78047 -0.00098 0.00000 -0.00258 -0.00258 2.77789 R49 2.04604 -0.00011 0.00000 -0.00018 -0.00018 2.04586 A1 1.81677 -0.00027 0.00000 0.00174 0.00173 1.81850 A2 1.79141 -0.00061 0.00000 -0.00302 -0.00302 1.78839 A3 2.00411 -0.00170 0.00000 -0.00437 -0.00439 1.99972 A4 1.82758 0.00293 0.00000 0.01032 0.01032 1.83789 A5 1.93169 -0.00193 0.00000 -0.01206 -0.01209 1.91959 A6 2.06717 0.00180 0.00000 0.00846 0.00848 2.07564 A7 1.68160 0.00363 0.00000 0.00272 0.00272 1.68432 A8 1.81257 -0.00053 0.00000 0.00161 0.00160 1.81418 A9 2.00118 -0.00130 0.00000 -0.00186 -0.00187 1.99931 A10 1.79118 0.00039 0.00000 -0.00092 -0.00092 1.79027 A11 2.08545 -0.00236 0.00000 -0.00653 -0.00652 2.07893 A12 2.03957 0.00082 0.00000 0.00529 0.00529 2.04486 A13 1.81417 -0.00100 0.00000 -0.00212 -0.00212 1.81205 A14 1.80252 -0.00089 0.00000 -0.00444 -0.00444 1.79808 A15 1.88619 0.00243 0.00000 0.00804 0.00802 1.89421 A16 1.78995 0.00077 0.00000 0.00424 0.00424 1.79419 A17 2.09674 -0.00198 0.00000 -0.01267 -0.01267 2.08407 A18 2.04113 0.00053 0.00000 0.00668 0.00669 2.04782 A19 2.14725 0.00114 0.00000 0.00278 0.00278 2.15003 A20 1.98404 0.00440 0.00000 -0.00015 -0.00015 1.98389 A21 2.08442 -0.00320 0.00000 0.00058 0.00058 2.08500 A22 1.90694 0.00149 0.00000 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0.00000 0.00347 0.00347 1.89422 A42 1.93521 -0.00281 0.00000 -0.00617 -0.00619 1.92903 A43 1.94621 0.00021 0.00000 -0.00211 -0.00213 1.94408 A44 1.91729 0.00048 0.00000 -0.00440 -0.00443 1.91286 A45 1.89264 0.00120 0.00000 -0.00001 -0.00000 1.89264 A46 1.82400 0.00008 0.00000 0.00206 0.00204 1.82604 A47 1.92102 -0.00035 0.00000 -0.00074 -0.00074 1.92028 A48 2.02749 -0.00102 0.00000 -0.00328 -0.00328 2.02422 A49 1.87381 -0.00024 0.00000 0.00091 0.00091 1.87471 A50 1.92357 0.00037 0.00000 0.00107 0.00107 1.92465 A51 1.91666 0.00227 0.00000 0.00001 0.00002 1.91668 A52 1.85910 -0.00038 0.00000 -0.00035 -0.00036 1.85874 A53 1.88953 -0.00028 0.00000 0.00026 0.00027 1.88980 A54 1.95608 -0.00122 0.00000 0.00069 0.00070 1.95678 A55 1.90766 -0.00065 0.00000 0.00044 0.00044 1.90810 A56 1.93323 0.00034 0.00000 -0.00109 -0.00109 1.93214 A57 1.95432 -0.00007 0.00000 -0.00046 -0.00046 1.95386 A58 1.86481 -0.00078 0.00000 0.00044 0.00044 1.86525 A59 1.93910 0.00020 0.00000 0.00140 0.00140 1.94049 A60 1.77977 0.00068 0.00000 -0.00066 -0.00067 1.77910 A61 1.95329 -0.00034 0.00000 -0.00051 -0.00051 1.95278 A62 1.96553 0.00033 0.00000 -0.00036 -0.00036 1.96517 A63 1.76870 -0.00010 0.00000 0.00124 0.00122 1.76993 A64 1.97793 -0.00015 0.00000 -0.00071 -0.00070 1.97722 A65 1.91713 0.00019 0.00000 -0.00047 -0.00046 1.91667 A66 1.94966 -0.00035 0.00000 0.00020 0.00021 1.94987 A67 1.94356 0.00044 0.00000 -0.00068 -0.00068 1.94288 A68 1.90437 -0.00000 0.00000 0.00040 0.00040 1.90476 A69 1.99222 -0.00101 0.00000 -0.00135 -0.00134 1.99088 A70 2.10117 0.00016 0.00000 0.00064 0.00065 2.10182 A71 2.18966 0.00085 0.00000 0.00072 0.00069 2.19035 A72 2.25662 -0.00011 0.00000 -0.00080 -0.00082 2.25580 A73 1.87073 -0.00007 0.00000 -0.00008 -0.00003 1.87070 A74 2.15581 0.00017 0.00000 0.00089 0.00086 2.15667 A75 2.11906 -0.00012 0.00000 -0.00281 -0.00279 2.11627 A76 2.17236 0.00080 0.00000 0.00503 0.00505 2.17741 A77 1.99172 -0.00068 0.00000 -0.00217 -0.00222 1.98950 A78 1.91832 -0.00011 0.00000 -0.00079 -0.00080 1.91752 A79 2.27474 0.00026 0.00000 0.00151 0.00153 2.27627 A80 2.08997 -0.00015 0.00000 -0.00077 -0.00079 2.08918 A81 1.97431 0.00016 0.00000 0.00017 0.00021 1.97452 A82 2.10420 0.00008 0.00000 0.00165 0.00162 2.10582 A83 2.20465 -0.00024 0.00000 -0.00177 -0.00181 2.20284 D1 -1.92591 0.00150 0.00000 0.02786 0.02785 -1.89806 D2 2.45583 -0.00137 0.00000 0.01718 0.01718 2.47302 D3 0.18856 -0.00206 0.00000 0.01158 0.01158 0.20015 D4 -3.13523 -0.00184 0.00000 -0.00092 -0.00091 -3.13615 D5 -1.26059 -0.00159 0.00000 -0.00003 0.00000 -1.26059 D6 0.98583 0.00145 0.00000 0.00996 0.00992 0.99575 D7 2.71869 0.00015 0.00000 -0.00391 -0.00390 2.71478 D8 0.82544 -0.00029 0.00000 -0.00808 -0.00805 0.81739 D9 -1.33660 -0.00138 0.00000 -0.00640 -0.00643 -1.34303 D10 -2.62706 -0.00262 0.00000 0.01135 0.01134 -2.61572 D11 -0.79947 -0.00128 0.00000 0.01145 0.01145 -0.78802 D12 1.44676 -0.00153 0.00000 0.01829 0.01829 1.46505 D13 -3.05220 0.00046 0.00000 -0.00850 -0.00850 -3.06070 D14 1.38492 -0.00001 0.00000 -0.01072 -0.01072 1.37420 D15 -0.90480 0.00036 0.00000 -0.01206 -0.01206 -0.91687 D16 1.17452 -0.00283 0.00000 -0.04117 -0.04117 1.13335 D17 2.91813 0.00100 0.00000 -0.03811 -0.03810 2.88003 D18 -1.04801 -0.00124 0.00000 -0.04373 -0.04374 -1.09175 D19 -1.25850 -0.00063 0.00000 -0.02582 -0.02581 -1.28430 D20 -3.12221 -0.00085 0.00000 -0.02824 -0.02824 3.13274 D21 0.98759 -0.00222 0.00000 -0.03769 -0.03770 0.94989 D22 0.78626 0.00107 0.00000 0.00111 0.00112 0.78738 D23 2.65937 0.00006 0.00000 -0.00293 -0.00293 2.65644 D24 -1.32401 -0.00005 0.00000 0.00032 0.00030 -1.32371 D25 -2.04548 -0.00048 0.00000 0.04540 0.04539 -2.00009 D26 2.35569 0.00062 0.00000 0.04769 0.04770 2.40339 D27 0.02311 0.00221 0.00000 0.05593 0.05593 0.07904 D28 2.97972 -0.00352 0.00000 -0.02298 -0.02298 2.95674 D29 0.88436 -0.00220 0.00000 -0.02122 -0.02123 0.86313 D30 -1.20301 -0.00094 0.00000 -0.02057 -0.02056 -1.22357 D31 -1.16367 0.00022 0.00000 -0.00119 -0.00119 -1.16486 D32 -3.09836 -0.00012 0.00000 -0.00043 -0.00042 -3.09878 D33 1.03462 -0.00013 0.00000 -0.00113 -0.00113 1.03348 D34 -2.62458 0.00021 0.00000 0.01585 0.01585 -2.60873 D35 -0.45160 -0.00030 0.00000 0.01315 0.01315 -0.43845 D36 1.61356 0.00000 0.00000 0.01518 0.01518 1.62874 D37 2.16320 -0.00013 0.00000 -0.01295 -0.01295 2.15025 D38 0.04140 0.00028 0.00000 -0.01358 -0.01358 0.02781 D39 -2.03839 0.00023 0.00000 -0.01225 -0.01225 -2.05064 D40 0.57748 0.00011 0.00000 0.02861 0.02851 0.60600 D41 -2.58134 0.00001 0.00000 0.02863 0.02854 -2.55280 D42 2.95583 0.00071 0.00000 -0.01205 -0.01196 2.94387 D43 -0.20299 0.00061 0.00000 -0.01203 -0.01194 -0.21493 D44 0.48096 0.00027 0.00000 0.01022 0.01021 0.49117 D45 -1.56564 -0.00007 0.00000 0.00966 0.00966 -1.55598 D46 2.55605 0.00037 0.00000 0.00984 0.00983 2.56588 D47 -2.70505 -0.00006 0.00000 -0.02990 -0.02990 -2.73495 D48 1.53154 -0.00039 0.00000 -0.03046 -0.03045 1.50109 D49 -0.62996 0.00004 0.00000 -0.03028 -0.03028 -0.66024 D50 -0.05744 -0.00023 0.00000 -0.02808 -0.02800 -0.08544 D51 3.09162 -0.00029 0.00000 -0.02942 -0.02932 3.06230 D52 3.12164 0.00006 0.00000 0.00569 0.00569 3.12733 D53 -0.01248 0.00000 0.00000 0.00436 0.00436 -0.00811 D54 -3.09134 0.00033 0.00000 0.02861 0.02873 -3.06261 D55 0.04382 0.00034 0.00000 0.03580 0.03589 0.07972 D56 0.01517 0.00008 0.00000 -0.00323 -0.00324 0.01193 D57 -3.13286 0.00010 0.00000 0.00396 0.00392 -3.12894 D58 3.03266 -0.00034 0.00000 -0.00780 -0.00779 3.02487 D59 -0.09069 -0.00023 0.00000 -0.00782 -0.00781 -0.09850 D60 0.39107 -0.00007 0.00000 -0.01051 -0.01052 0.38055 D61 -2.73227 0.00004 0.00000 -0.01053 -0.01054 -2.74282 D62 -3.07744 0.00010 0.00000 0.00133 0.00132 -3.07612 D63 0.05559 0.00017 0.00000 0.00286 0.00283 0.05843 D64 -0.42801 -0.00010 0.00000 0.00496 0.00496 -0.42305 D65 2.70502 -0.00003 0.00000 0.00649 0.00647 2.71149 D66 -3.05321 0.00035 0.00000 0.01859 0.01859 -3.03462 D67 0.06908 0.00022 0.00000 0.01859 0.01860 0.08768 D68 -3.14019 -0.00029 0.00000 -0.02683 -0.02683 3.11616 D69 -0.00834 -0.00014 0.00000 -0.02179 -0.02180 -0.03014 D70 0.00258 0.00013 0.00000 0.00220 0.00219 0.00477 D71 -3.11953 0.00015 0.00000 0.00548 0.00549 -3.11404 D72 -0.01106 -0.00013 0.00000 0.00068 0.00069 -0.01037 D73 3.13741 -0.00015 0.00000 -0.00701 -0.00696 3.13045 D74 0.93526 0.00135 0.00000 0.00957 0.00958 0.94484 D75 2.99792 0.00160 0.00000 0.00958 0.00957 3.00750 D76 -1.13520 0.00073 0.00000 0.00898 0.00898 -1.12622 D77 3.01134 0.00070 0.00000 0.01481 0.01480 3.02615 D78 -1.20918 0.00095 0.00000 0.01482 0.01480 -1.19438 D79 0.94089 0.00008 0.00000 0.01422 0.01420 0.95509 D80 -1.12940 -0.00054 0.00000 0.00326 0.00328 -1.12612 D81 0.93326 -0.00029 0.00000 0.00327 0.00327 0.93654 D82 3.08333 -0.00116 0.00000 0.00267 0.00268 3.08600 D83 0.67437 0.00025 0.00000 -0.00704 -0.00704 0.66732 D84 2.76563 -0.00030 0.00000 -0.00638 -0.00638 2.75925 D85 -1.38262 -0.00028 0.00000 -0.00670 -0.00670 -1.38932 D86 2.75861 0.00123 0.00000 -0.00748 -0.00748 2.75113 D87 -1.43331 0.00068 0.00000 -0.00682 -0.00682 -1.44014 D88 0.70162 0.00070 0.00000 -0.00714 -0.00714 0.69448 D89 -1.38905 0.00044 0.00000 -0.00784 -0.00784 -1.39689 D90 0.70221 -0.00011 0.00000 -0.00718 -0.00718 0.69503 D91 2.83715 -0.00009 0.00000 -0.00750 -0.00750 2.82965 D92 -1.60493 0.00051 0.00000 0.00828 0.00828 -1.59665 D93 0.38286 -0.00006 0.00000 0.00825 0.00825 0.39111 D94 2.48774 0.00057 0.00000 0.00718 0.00718 2.49492 D95 2.58172 -0.00132 0.00000 0.00809 0.00809 2.58981 D96 -1.71367 -0.00189 0.00000 0.00806 0.00805 -1.70562 D97 0.39120 -0.00126 0.00000 0.00699 0.00699 0.39819 D98 0.44614 0.00014 0.00000 0.00782 0.00781 0.45395 D99 2.43393 -0.00043 0.00000 0.00778 0.00778 2.44171 D100 -1.74438 0.00019 0.00000 0.00672 0.00671 -1.73767 D101 1.42638 -0.00037 0.00000 -0.00128 -0.00128 1.42509 D102 -0.68486 0.00004 0.00000 -0.00127 -0.00127 -0.68613 D103 -2.81907 -0.00002 0.00000 -0.00144 -0.00145 -2.82051 D104 -0.62678 -0.00029 0.00000 -0.00064 -0.00064 -0.62742 D105 -2.73802 0.00012 0.00000 -0.00063 -0.00063 -2.73865 D106 1.41096 0.00006 0.00000 -0.00080 -0.00080 1.41016 D107 -2.72310 -0.00045 0.00000 0.00054 0.00054 -2.72255 D108 1.44885 -0.00005 0.00000 0.00055 0.00055 1.44940 D109 -0.68536 -0.00011 0.00000 0.00038 0.00038 -0.68498 D110 0.00665 -0.00008 0.00000 -0.00423 -0.00423 0.00242 D111 3.13114 -0.00010 0.00000 -0.00708 -0.00709 3.12405 D112 -3.12801 -0.00014 0.00000 -0.00546 -0.00545 -3.13346 D113 -0.00352 -0.00015 0.00000 -0.00831 -0.00831 -0.01183 D114 -0.05376 0.00028 0.00000 0.01838 0.01837 -0.03539 D115 3.10894 0.00030 0.00000 0.02193 0.02194 3.13087 D116 3.09792 0.00012 0.00000 0.01322 0.01318 3.11110 D117 -0.02257 0.00015 0.00000 0.01677 0.01675 -0.00583 Item Value Threshold Converged? Maximum Force 0.007168 0.002500 NO RMS Force 0.001229 0.001667 YES Maximum Displacement 0.107640 0.010000 NO RMS Displacement 0.027760 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.866651 0.000000 3 P 2.754628 5.263907 0.000000 4 O 1.599771 1.659121 4.083078 0.000000 5 O 1.627916 3.778700 1.662720 2.546839 0.000000 6 O 3.916136 1.593090 6.477892 2.426818 4.915092 7 O 1.582910 3.975589 3.254544 2.481574 2.552633 8 O 3.135996 1.613251 5.606569 2.577846 4.425916 9 O 3.249926 5.361830 1.586294 4.593027 2.557601 10 O 4.048509 6.200955 1.589356 5.078222 2.545910 11 O 8.698306 6.265403 11.179007 7.147218 9.547595 12 O 6.181821 4.300426 8.829595 4.794180 7.307304 13 O 1.495591 3.142093 3.137370 2.605028 2.559514 14 O 3.619161 1.470224 5.433617 2.634648 3.994275 15 O 3.088914 5.917837 1.486634 4.530845 2.558490 16 O 8.640418 8.311606 11.035910 8.337107 10.226778 17 N 4.177754 4.157587 6.655896 4.078253 5.804327 18 N 7.559787 6.031835 10.278287 6.453910 8.920187 19 N 5.498751 4.412803 8.212697 4.704201 7.015378 20 N 6.411682 6.157342 8.850911 6.168046 8.020510 21 N 8.941424 7.845168 11.593908 8.106740 10.417980 22 C 5.284441 2.630763 7.813467 3.833371 6.253686 23 C 7.475221 5.573983 10.166210 6.154176 8.678988 24 C 6.260565 3.901376 8.808159 4.739404 7.207503 25 C 7.697589 5.171019 10.259486 6.203693 8.666685 26 C 8.051918 5.745203 10.743294 6.688845 9.228485 27 C 5.337816 4.874662 7.907588 4.948572 6.942612 28 C 6.791134 5.593373 9.497239 5.906615 8.267012 29 C 7.627078 7.137103 10.123552 7.213538 9.212304 30 C 7.749664 6.828732 10.383736 7.041111 9.276794 31 C 8.804865 7.410721 11.500223 7.772736 10.194088 32 H 2.126730 4.827678 2.783408 3.325602 2.608979 33 H 2.829177 2.160417 5.017430 2.779141 4.051365 34 H 4.613938 6.913710 2.144391 5.652532 3.168862 35 H 2.786095 4.728226 2.136486 4.118086 2.598034 36 H 8.685088 6.220174 11.037615 7.099155 9.384164 37 H 3.692361 3.285778 6.258632 3.467628 5.299405 38 H 4.527544 4.894588 6.749962 4.742608 6.129324 39 H 4.832682 3.583768 7.572375 3.854084 6.265378 40 H 5.623465 2.808130 7.947271 4.174303 6.374339 41 H 5.540559 2.948910 8.141019 4.271491 6.679500 42 H 8.186913 6.368791 10.813471 6.824755 9.301132 43 H 6.333752 4.116000 8.717364 4.750073 7.074490 44 H 7.892749 5.173653 10.390130 6.428971 8.813636 45 H 9.141240 6.822669 11.833586 7.775326 10.314483 46 H 7.780287 5.469012 10.493035 6.530898 9.046640 47 H 9.659707 8.135585 12.348258 8.536122 10.986426 6 7 8 9 10 6 O 0.000000 7 O 4.560756 0.000000 8 O 2.501916 4.130905 0.000000 9 O 6.792856 4.143691 5.411915 0.000000 10 O 7.396457 4.575301 6.806801 2.481824 0.000000 11 O 4.830580 9.075924 6.899035 11.567497 11.897444 12 O 2.738910 6.275925 4.689269 9.305704 9.796462 13 O 4.438993 2.651881 2.743288 2.877800 4.552308 14 O 2.641716 4.980904 2.632424 5.352182 6.077734 15 O 6.931617 2.834161 6.093813 2.653741 2.627891 16 O 7.602019 8.027715 7.390094 11.276126 12.510111 17 N 4.114414 3.991294 3.116352 6.770163 8.131063 18 N 4.665158 7.380936 5.866921 10.688642 11.439544 19 N 3.527110 5.362977 3.844463 8.488235 9.519919 20 N 5.664874 5.950419 5.173052 9.032826 10.330719 21 N 6.650638 8.510710 7.372693 11.984489 12.886257 22 C 1.451828 5.984030 3.219722 7.991851 8.687282 23 C 4.059829 7.494850 5.731572 10.594398 11.185652 24 C 2.395245 6.677374 4.550848 9.180459 9.638063 25 C 3.792962 8.161825 5.619772 10.525597 11.087727 26 C 4.352319 8.335831 5.827126 10.987764 11.735151 27 C 4.386262 5.045739 3.973061 8.103603 9.339079 28 C 4.471517 6.543272 5.145973 9.839681 10.771889 29 C 6.387409 7.108218 6.280939 10.378348 11.565834 30 C 5.802828 7.334504 6.216050 10.715399 11.729650 31 C 6.059300 8.493821 7.162038 11.932589 12.694438 32 H 5.520760 0.990309 4.941104 3.808390 4.110131 33 H 3.366265 3.968142 0.983298 4.626930 6.267389 34 H 8.002525 4.846047 7.540528 3.248834 0.973126 35 H 6.182475 3.820917 4.572529 0.985848 3.314321 36 H 4.874684 9.150395 7.042488 11.444232 11.638179 37 H 3.431836 3.890842 2.115235 6.257276 7.684884 38 H 5.046308 4.273317 3.698297 6.748633 8.291509 39 H 2.578760 4.799758 3.321466 7.922422 8.795009 40 H 2.089035 6.527561 3.615506 8.042851 8.673317 41 H 2.077921 6.244497 2.955853 8.162847 9.143498 42 H 4.797565 8.111502 6.687249 11.353667 11.758264 43 H 2.669247 6.731597 5.086635 9.220002 9.396732 44 H 4.028781 8.545981 5.568388 10.510085 11.186966 45 H 5.431606 9.394358 6.881725 12.075879 12.816618 46 H 4.262586 8.138911 5.276019 10.600770 11.567941 47 H 6.697541 9.367315 8.012898 12.820612 13.481012 11 12 13 14 15 11 O 0.000000 12 O 3.149866 0.000000 13 O 9.246045 6.771981 0.000000 14 O 6.656980 5.304126 3.764660 0.000000 15 O 11.598475 8.990595 3.572420 6.396955 0.000000 16 O 8.893547 6.430013 8.589354 9.705988 10.493272 17 N 7.726788 4.783334 3.992586 5.544099 6.416230 18 N 4.340994 2.334894 7.939769 7.204005 10.201544 19 N 5.731234 2.852200 5.668038 5.777637 8.102204 20 N 7.992117 5.178062 6.304230 7.559220 8.429377 21 N 6.378826 4.548974 9.192962 9.125985 11.289129 22 C 3.733326 2.418732 5.610321 3.226120 8.338232 23 C 2.923897 1.429358 7.955837 6.554322 10.264715 24 C 2.464763 1.433903 6.799558 4.554327 9.201183 25 C 1.419482 2.394383 8.093277 5.650108 10.690388 26 C 2.368325 2.346587 8.345607 6.491207 11.010197 27 C 7.122410 4.212117 5.302287 6.283762 7.635885 28 C 5.414570 2.857513 7.036979 6.898230 9.331803 29 C 7.842592 5.272122 7.629342 8.529116 9.681957 30 C 6.522622 4.171039 7.915363 8.169056 10.070355 31 C 5.146884 3.649373 9.165790 8.597085 11.320125 32 H 10.048847 7.254345 2.995181 5.703095 1.996895 33 H 7.864742 5.640750 2.020504 2.887694 5.551129 34 H 12.434941 10.272064 5.245933 6.884415 2.659837 35 H 10.980735 8.676516 2.044619 4.830204 2.999919 36 H 0.970216 3.639896 9.290500 6.428279 11.547076 37 H 7.342809 4.564693 3.391677 4.615472 6.244440 38 H 8.704230 5.782998 4.112174 6.210174 6.401617 39 H 5.267673 2.250474 5.172126 4.952019 7.561658 40 H 3.905294 3.367331 5.907653 2.860286 8.647176 41 H 4.137582 2.733078 5.606534 3.637780 8.621167 42 H 2.765625 2.078274 8.799999 7.296817 10.879006 43 H 2.542888 2.060637 7.063022 4.606602 9.148693 44 H 2.086414 3.284864 8.142183 5.425090 10.945106 45 H 2.497370 3.302935 9.424486 7.514924 12.088368 46 H 3.313822 2.756486 7.885859 6.245139 10.769588 47 H 4.947126 4.092962 10.084579 9.241694 12.201183 16 17 18 19 20 16 O 0.000000 17 N 4.619241 0.000000 18 N 4.600572 4.804824 0.000000 19 N 4.089114 2.332699 2.487890 0.000000 20 N 2.298022 2.323774 4.089374 2.393933 0.000000 21 N 3.063360 5.459824 2.254152 3.580232 3.764434 22 C 7.773559 4.865567 4.316675 3.758479 6.049734 23 C 6.018393 5.434539 1.448687 3.176751 5.240657 24 C 7.653975 5.517376 3.543182 3.863312 6.254812 25 C 8.027826 6.535256 3.695472 4.644503 6.928038 26 C 6.777008 6.059865 2.530266 3.922397 5.974398 27 C 3.476389 1.382551 3.667300 1.397771 1.294520 28 C 3.597171 3.567425 1.375102 1.378467 2.729736 29 C 1.219147 3.643169 3.608439 2.870856 1.415569 30 C 2.385492 4.100659 2.215240 2.428400 2.420082 31 C 4.271337 5.744953 1.397222 3.551697 4.494042 32 H 8.652152 4.725156 8.309147 6.263940 6.626820 33 H 7.851319 3.393005 6.755193 4.593434 5.585185 34 H 12.847893 8.610269 11.877025 9.997828 10.731603 35 H 10.483013 5.951606 9.965593 7.711614 8.224204 36 H 9.698990 8.176775 5.159655 6.328883 8.659056 37 H 5.438526 1.015341 4.966259 2.519345 3.157856 38 H 4.621949 1.014323 5.632750 3.209811 2.432626 39 H 5.046256 2.536126 2.772041 1.014211 3.265633 40 H 8.829900 5.761677 5.321524 4.828821 7.076642 41 H 7.187538 4.435816 4.079237 3.336148 5.485726 42 H 6.588261 6.342178 2.062099 4.095795 6.039421 43 H 8.469327 6.194989 4.308110 4.676444 7.055600 44 H 8.623571 6.883867 4.540072 5.192721 7.427425 45 H 7.155338 6.999824 3.021109 4.799788 6.661904 46 H 6.330236 5.499586 2.673945 3.514282 5.425554 47 H 5.192597 6.785891 2.160278 4.543470 5.573071 21 22 23 24 25 21 N 0.000000 22 C 6.433658 0.000000 23 C 3.634008 3.451171 0.000000 24 C 5.790998 1.521481 2.346455 0.000000 25 C 5.826080 2.550733 2.370339 1.553106 0.000000 26 C 4.458680 3.278926 1.534802 2.393477 1.528076 27 C 4.088993 4.848930 4.545177 5.176604 5.998722 28 C 2.260541 4.415365 2.557607 4.075892 4.524730 29 C 2.591678 6.565281 4.971800 6.475407 6.925885 30 C 1.384462 5.773516 3.637551 5.417419 5.724011 31 C 1.303202 5.683068 2.529092 4.824867 4.733129 32 H 9.335877 6.947854 8.464229 7.657201 9.147459 33 H 8.135788 4.160536 6.690746 5.512753 6.589506 34 H 13.262007 9.338498 11.658104 10.194484 11.679973 35 H 11.225797 7.334784 9.916777 8.573387 9.873311 36 H 7.263005 3.824297 3.715008 2.689273 1.962247 37 H 5.952997 4.174161 5.351790 5.049547 6.086459 38 H 5.998432 5.802047 6.367835 6.513067 7.489643 39 H 4.308500 2.988761 3.014680 3.151008 4.193989 40 H 7.461547 1.094959 4.330788 2.163811 2.870126 41 H 6.023543 1.095140 3.458435 2.174744 2.765677 42 H 3.926570 4.229968 1.096665 2.883105 2.772028 43 H 6.549499 2.150149 3.053644 1.097030 2.195524 44 H 6.591945 2.609053 3.341833 2.212598 1.099938 45 H 4.589547 4.313185 2.207480 3.354317 2.182253 46 H 4.388820 3.191510 2.166489 2.811372 2.179494 47 H 2.130139 6.191787 2.800895 5.139966 4.816669 26 27 28 29 30 26 C 0.000000 27 C 5.253502 0.000000 28 C 3.462074 2.334274 0.000000 29 C 5.755282 2.377684 2.462647 0.000000 30 C 4.485020 2.722354 1.377410 1.469998 0.000000 31 C 3.401385 4.456787 2.194099 3.581131 2.135397 32 H 9.323096 5.827375 7.433016 7.810877 8.145154 33 H 6.798379 4.473801 5.937450 6.807491 6.914174 34 H 12.304062 9.789322 11.210646 11.939594 12.124630 35 H 10.262135 7.296548 9.078808 9.582765 9.938922 36 H 3.225705 7.704630 6.158390 8.611911 7.332873 37 H 5.792462 2.049796 3.874641 4.397955 4.644943 38 H 6.957126 1.996526 4.324587 3.847425 4.614451 39 H 3.797816 2.101551 2.067185 3.831361 3.296719 40 H 3.921605 5.863638 5.489016 7.626529 6.839202 41 H 3.072731 4.347508 4.017212 6.007696 5.298455 42 H 2.173652 5.426303 3.335693 5.627781 4.223989 43 H 3.275529 5.952193 4.900105 7.293369 6.228567 44 H 2.199205 6.465236 5.221527 7.521902 6.412212 45 H 1.091921 6.087207 4.113773 6.248248 4.908766 46 H 1.094851 4.722751 3.217676 5.308679 4.202058 47 H 3.527743 5.521284 3.223393 4.610473 3.193256 31 32 33 34 35 31 C 0.000000 32 H 9.381176 0.000000 33 H 8.017474 4.636473 0.000000 34 H 13.092396 4.254150 7.034938 0.000000 35 H 11.201662 3.656833 3.733688 4.089719 0.000000 36 H 6.040532 10.103564 7.976828 12.178637 10.914232 37 H 6.061025 4.687147 2.447744 8.253743 5.401076 38 H 6.450203 4.842649 3.739494 8.752902 5.913229 39 H 4.034537 5.753129 4.144132 9.281339 7.195855 40 H 6.659039 7.449994 4.450139 9.375745 7.433326 41 H 5.397375 7.203027 3.907020 9.829857 7.409118 42 H 2.683034 9.062747 7.644691 12.176501 10.728735 43 H 5.531020 7.679153 5.995228 9.906618 8.712288 44 H 5.574420 9.521510 6.496155 11.847855 9.837386 45 H 3.475644 10.379428 7.845846 13.380032 11.344185 46 H 3.580279 9.115792 6.211813 12.182569 9.814355 47 H 1.082622 10.265067 8.904566 13.870104 12.110354 36 37 38 39 40 36 H 0.000000 37 H 7.716881 0.000000 38 H 9.167382 1.703169 0.000000 39 H 5.746120 2.448580 3.533650 0.000000 40 H 3.762166 4.973959 6.653603 4.061128 0.000000 41 H 4.409153 3.729636 5.309781 2.802303 1.789615 42 H 3.551512 6.315887 7.277583 3.903485 5.010582 43 H 2.430343 5.728269 7.201806 3.858718 2.458232 44 H 2.339983 6.311669 7.794300 4.755002 2.584491 45 H 3.436718 6.787902 7.861335 4.791244 4.850058 46 H 4.079525 5.193037 6.328498 3.538209 3.868683 47 H 5.863131 7.054838 7.517250 4.915434 7.088757 41 42 43 44 45 41 H 0.000000 42 H 4.411241 0.000000 43 H 3.071764 3.267556 0.000000 44 H 2.672089 3.839694 2.823074 0.000000 45 H 4.091419 2.446487 4.100810 2.712154 0.000000 46 H 2.627540 3.059712 3.852212 2.446203 1.781780 47 H 5.990582 2.575390 5.747050 5.691025 3.305702 46 47 46 H 0.000000 47 H 3.935294 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.130554 0.288167 -0.184603 2 15 0 -1.172409 -1.565919 0.787882 3 15 0 -5.861135 0.441640 -0.513759 4 8 0 -1.965235 -0.778111 -0.438278 5 8 0 -4.483351 -0.475789 -0.670835 6 8 0 0.216656 -1.733690 0.026117 7 8 0 -2.844041 1.378367 -1.295898 8 8 0 -0.849403 -0.399486 1.854504 9 8 0 -6.132693 0.453138 1.049076 10 8 0 -6.998623 -0.523732 -1.061692 11 8 0 4.325224 -4.158429 -0.732052 12 8 0 2.754590 -1.437639 -0.960227 13 8 0 -3.274108 0.725976 1.238250 14 8 0 -1.861600 -2.763253 1.290838 15 8 0 -5.655632 1.728906 -1.228460 16 8 0 4.297656 4.673744 0.310609 17 7 0 0.381225 2.289564 0.871543 18 7 0 4.412600 0.181301 -0.674283 19 7 0 2.290235 1.112185 0.230494 20 7 0 2.373945 3.465945 0.659126 21 7 0 5.614097 2.088552 -0.673229 22 6 0 1.288661 -2.485644 0.653156 23 6 0 4.160985 -1.239914 -0.798911 24 6 0 2.367350 -2.698805 -0.398461 25 6 0 3.653966 -3.327508 0.202781 26 6 0 4.536039 -2.098236 0.416916 27 6 0 1.734401 2.342382 0.593024 28 6 0 3.601768 1.179980 -0.188384 29 6 0 3.726481 3.597738 0.262752 30 6 0 4.342139 2.341491 -0.188584 31 6 0 5.624416 0.816694 -0.957142 32 1 0 -3.682191 1.863827 -1.502166 33 1 0 -1.684685 -0.036707 2.225410 34 1 0 -7.398060 -0.173247 -1.876912 35 1 0 -5.294185 0.626026 1.537860 36 1 0 3.771266 -4.932435 -0.920101 37 1 0 0.040219 1.442112 1.314778 38 1 0 0.050477 3.145219 1.304339 39 1 0 1.701134 0.369196 -0.129436 40 1 0 0.901100 -3.447036 1.005939 41 1 0 1.667922 -1.908314 1.502969 42 1 0 4.694230 -1.590649 -1.690712 43 1 0 1.969109 -3.326918 -1.204905 44 1 0 3.447665 -3.867818 1.138392 45 1 0 5.595234 -2.361592 0.449181 46 1 0 4.268738 -1.572297 1.339215 47 1 0 6.456018 0.260384 -1.370697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2050491 0.0638825 0.0522435 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4097.3585603697 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66860723 A.U. after 12 cycles Convg = 0.3752D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004297546 RMS 0.000909627 Step number 52 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00377 0.00483 0.00557 0.00674 0.00925 Eigenvalues --- 0.01059 0.01184 0.01282 0.01496 0.01932 Eigenvalues --- 0.02076 0.02302 0.02336 0.02396 0.02649 Eigenvalues --- 0.02750 0.02873 0.03050 0.03099 0.03315 Eigenvalues --- 0.03638 0.03751 0.03925 0.04463 0.04807 Eigenvalues --- 0.05001 0.05181 0.05322 0.05501 0.05568 Eigenvalues --- 0.05675 0.05864 0.05953 0.06063 0.06453 Eigenvalues --- 0.06837 0.07281 0.07496 0.07841 0.08382 Eigenvalues --- 0.09144 0.11379 0.11620 0.11825 0.12147 Eigenvalues --- 0.13811 0.14263 0.14391 0.14627 0.15109 Eigenvalues --- 0.15344 0.15496 0.15873 0.15985 0.16018 Eigenvalues --- 0.16056 0.16268 0.16330 0.16825 0.17046 Eigenvalues --- 0.17567 0.17888 0.18238 0.18587 0.20484 Eigenvalues --- 0.20848 0.20938 0.21575 0.22128 0.23475 Eigenvalues --- 0.23708 0.24003 0.24373 0.24635 0.24963 Eigenvalues --- 0.24996 0.25038 0.25227 0.26042 0.26190 Eigenvalues --- 0.27563 0.27687 0.28434 0.30162 0.33911 Eigenvalues --- 0.34069 0.34260 0.34276 0.34305 0.34385 Eigenvalues --- 0.34489 0.36589 0.37947 0.38613 0.39450 Eigenvalues --- 0.40543 0.41230 0.42226 0.44067 0.45679 Eigenvalues --- 0.48261 0.48654 0.51079 0.51676 0.54026 Eigenvalues --- 0.55507 0.56196 0.57340 0.59311 0.61110 Eigenvalues --- 0.61419 0.62291 0.64371 0.65601 0.67685 Eigenvalues --- 0.71243 0.75193 0.76974 0.78769 0.80258 Eigenvalues --- 0.82932 0.84755 0.91843 0.93857 0.95617 Eigenvalues --- 0.97636 0.98145 0.99932 1.00112 1.02104 Eigenvalues --- 1.06081 1.19126 1.24583 3.45120 24.13723 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.32262 -0.32262 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.02545587 RMS(Int)= 0.00019484 Iteration 2 RMS(Cart)= 0.00041970 RMS(Int)= 0.00006529 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02313 -0.00002 0.00217 -0.00128 0.00089 3.02402 R2 3.07632 0.00092 0.00282 -0.00249 0.00033 3.07664 R3 2.99127 -0.00138 0.00016 -0.00026 -0.00010 2.99116 R4 2.82626 0.00030 0.00028 0.00097 0.00125 2.82751 R5 3.13528 -0.00014 0.00006 0.00097 0.00102 3.13631 R6 3.01050 0.00201 0.00210 -0.00028 0.00181 3.01232 R7 3.04860 -0.00117 -0.00167 -0.00122 -0.00289 3.04571 R8 2.77832 -0.00008 -0.00000 0.00015 0.00014 2.77846 R9 3.14209 -0.00091 -0.00254 0.00203 -0.00052 3.14157 R10 2.99766 0.00024 -0.00076 -0.00145 -0.00221 2.99545 R11 3.00345 -0.00059 0.00147 -0.00149 -0.00002 3.00343 R12 2.80933 -0.00029 0.00001 -0.00038 -0.00038 2.80895 R13 2.74356 -0.00006 -0.00452 -0.00162 -0.00614 2.73742 R14 1.87141 -0.00050 0.00078 -0.00033 0.00044 1.87186 R15 1.85816 0.00054 -0.00020 0.00286 0.00266 1.86083 R16 1.86298 -0.00040 0.00062 -0.00090 -0.00028 1.86270 R17 1.83894 -0.00042 -0.00007 -0.00030 -0.00037 1.83857 R18 2.68243 0.00017 -0.00016 0.00024 0.00009 2.68252 R19 1.83344 0.00001 -0.00001 -0.00000 -0.00001 1.83343 R20 2.70109 0.00117 -0.00041 -0.00127 -0.00169 2.69941 R21 2.70968 0.00124 0.00034 0.00080 0.00112 2.71081 R22 2.30385 -0.00010 -0.00050 -0.00016 -0.00066 2.30320 R23 2.61264 -0.00274 0.00840 0.00184 0.01024 2.62288 R24 1.91872 -0.00102 0.00229 0.00022 0.00251 1.92123 R25 1.91679 -0.00163 0.00219 -0.00116 0.00103 1.91782 R26 2.73762 0.00020 0.00084 0.00122 0.00207 2.73969 R27 2.59857 -0.00022 -0.00006 -0.00021 -0.00026 2.59830 R28 2.64037 -0.00031 -0.00046 -0.00105 -0.00150 2.63887 R29 2.64140 -0.00091 -0.00198 -0.00144 -0.00341 2.63800 R30 2.60493 -0.00060 -0.00028 0.00033 0.00005 2.60498 R31 1.91658 -0.00004 0.00009 0.00008 0.00017 1.91675 R32 2.44629 -0.00056 -0.00157 -0.00105 -0.00263 2.44366 R33 2.67504 0.00043 0.00262 0.00153 0.00415 2.67918 R34 2.61625 -0.00053 0.00011 -0.00056 -0.00046 2.61579 R35 2.46269 -0.00023 0.00010 0.00032 0.00042 2.46311 R36 2.87518 0.00120 0.00094 0.00069 0.00163 2.87681 R37 2.06917 0.00005 0.00040 0.00022 0.00062 2.06979 R38 2.06951 0.00000 0.00033 -0.00001 0.00032 2.06983 R39 2.90036 -0.00009 -0.00012 0.00072 0.00061 2.90097 R40 2.07240 -0.00002 0.00001 -0.00012 -0.00011 2.07229 R41 2.93495 -0.00049 -0.00015 -0.00206 -0.00221 2.93273 R42 2.07309 -0.00003 0.00002 -0.00026 -0.00024 2.07284 R43 2.88764 -0.00073 -0.00006 -0.00029 -0.00034 2.88730 R44 2.07858 -0.00001 -0.00002 -0.00006 -0.00008 2.07850 R45 2.06343 -0.00003 -0.00004 -0.00003 -0.00007 2.06336 R46 2.06897 0.00005 -0.00002 0.00010 0.00008 2.06905 R47 2.60293 0.00059 0.00044 0.00071 0.00115 2.60407 R48 2.77789 -0.00049 -0.00083 -0.00059 -0.00143 2.77646 R49 2.04586 -0.00004 -0.00006 -0.00000 -0.00006 2.04580 A1 1.81850 -0.00062 0.00056 0.00095 0.00150 1.82000 A2 1.78839 0.00048 -0.00097 -0.00179 -0.00277 1.78562 A3 1.99972 -0.00135 -0.00142 -0.00171 -0.00313 1.99659 A4 1.83789 0.00079 0.00333 0.00156 0.00488 1.84277 A5 1.91959 -0.00022 -0.00390 0.00001 -0.00391 1.91568 A6 2.07564 0.00091 0.00273 0.00116 0.00390 2.07954 A7 1.68432 0.00293 0.00088 -0.00392 -0.00305 1.68127 A8 1.81418 -0.00055 0.00052 -0.00080 -0.00029 1.81389 A9 1.99931 -0.00099 -0.00060 0.00229 0.00168 2.00099 A10 1.79027 0.00057 -0.00030 0.00239 0.00209 1.79236 A11 2.07893 -0.00191 -0.00210 -0.00116 -0.00327 2.07566 A12 2.04486 0.00049 0.00171 0.00052 0.00222 2.04708 A13 1.81205 -0.00001 -0.00068 -0.00192 -0.00260 1.80946 A14 1.79808 0.00025 -0.00143 0.00259 0.00115 1.79923 A15 1.89421 0.00058 0.00259 -0.00024 0.00234 1.89656 A16 1.79419 -0.00073 0.00137 -0.00320 -0.00184 1.79235 A17 2.08407 0.00008 -0.00409 0.00279 -0.00129 2.08277 A18 2.04782 -0.00013 0.00216 -0.00015 0.00200 2.04982 A19 2.15003 0.00097 0.00090 -0.00755 -0.00665 2.14338 A20 1.98389 0.00342 -0.00005 0.00497 0.00492 1.98881 A21 2.08500 -0.00293 0.00019 0.00397 0.00416 2.08916 A22 1.90780 0.00060 0.00028 0.00313 0.00341 1.91121 A23 1.92417 -0.00019 0.00376 -0.00310 0.00066 1.92484 A24 1.92211 0.00010 -0.00394 0.00219 -0.00175 1.92036 A25 1.94316 -0.00028 0.00246 -0.00072 0.00174 1.94490 A26 1.90142 -0.00004 0.00013 -0.00039 -0.00026 1.90116 A27 1.92109 -0.00037 0.00037 0.00212 0.00234 1.92343 A28 2.03593 -0.00029 -0.00345 -0.01136 -0.01523 2.02071 A29 1.95291 -0.00049 -0.00080 -0.01257 -0.01381 1.93910 A30 1.99140 0.00065 -0.00540 -0.00566 -0.01171 1.97969 A31 2.26591 0.00231 -0.00173 0.00200 0.00019 2.26610 A32 2.18873 -0.00227 0.00104 -0.00221 -0.00125 2.18748 A33 1.82624 -0.00005 0.00015 0.00051 0.00063 1.82687 A34 1.99750 -0.00040 0.00017 -0.00065 -0.00048 1.99703 A35 2.10113 0.00011 0.00067 -0.00226 -0.00158 2.09954 A36 2.07240 0.00028 -0.00035 0.00194 0.00159 2.07398 A37 2.13951 -0.00066 0.00011 -0.00174 -0.00167 2.13784 A38 1.83573 -0.00014 0.00006 -0.00007 -0.00001 1.83572 A39 1.87291 0.00430 0.00173 0.00021 0.00194 1.87485 A40 1.90981 -0.00182 0.00146 0.00107 0.00254 1.91235 A41 1.89422 -0.00089 0.00112 -0.00068 0.00044 1.89466 A42 1.92903 -0.00246 -0.00200 0.00017 -0.00184 1.92719 A43 1.94408 0.00045 -0.00069 -0.00064 -0.00133 1.94275 A44 1.91286 0.00046 -0.00143 -0.00012 -0.00156 1.91130 A45 1.89264 0.00163 -0.00000 0.00095 0.00098 1.89362 A46 1.82604 -0.00001 0.00066 0.00247 0.00307 1.82911 A47 1.92028 -0.00054 -0.00024 -0.00053 -0.00076 1.91952 A48 2.02422 -0.00092 -0.00106 -0.00232 -0.00336 2.02086 A49 1.87471 -0.00063 0.00029 -0.00162 -0.00134 1.87338 A50 1.92465 0.00050 0.00035 0.00118 0.00153 1.92618 A51 1.91668 0.00249 0.00001 0.00114 0.00116 1.91784 A52 1.85874 -0.00054 -0.00012 -0.00055 -0.00073 1.85801 A53 1.88980 -0.00033 0.00009 -0.00201 -0.00191 1.88789 A54 1.95678 -0.00100 0.00023 0.00120 0.00146 1.95823 A55 1.90810 -0.00099 0.00014 -0.00197 -0.00184 1.90626 A56 1.93214 0.00045 -0.00035 0.00214 0.00179 1.93394 A57 1.95386 -0.00010 -0.00015 -0.00042 -0.00056 1.95330 A58 1.86525 -0.00104 0.00014 -0.00041 -0.00026 1.86499 A59 1.94049 0.00021 0.00045 0.00007 0.00051 1.94101 A60 1.77910 0.00098 -0.00022 -0.00011 -0.00038 1.77872 A61 1.95278 -0.00040 -0.00016 0.00051 0.00036 1.95314 A62 1.96517 0.00037 -0.00011 0.00031 0.00021 1.96539 A63 1.76993 -0.00021 0.00039 0.00136 0.00170 1.77163 A64 1.97722 -0.00011 -0.00023 -0.00103 -0.00123 1.97599 A65 1.91667 0.00025 -0.00015 0.00076 0.00062 1.91729 A66 1.94987 -0.00042 0.00007 -0.00016 -0.00007 1.94980 A67 1.94288 0.00058 -0.00022 0.00018 -0.00003 1.94285 A68 1.90476 -0.00006 0.00013 -0.00094 -0.00082 1.90394 A69 1.99088 -0.00127 -0.00043 -0.00280 -0.00323 1.98765 A70 2.10182 0.00002 0.00021 -0.00002 0.00019 2.10201 A71 2.19035 0.00125 0.00022 0.00276 0.00297 2.19332 A72 2.25580 0.00051 -0.00027 0.00139 0.00112 2.25692 A73 1.87070 -0.00022 -0.00001 -0.00053 -0.00053 1.87017 A74 2.15667 -0.00029 0.00028 -0.00084 -0.00058 2.15609 A75 2.11627 0.00015 -0.00090 -0.00010 -0.00099 2.11528 A76 2.17741 0.00017 0.00163 0.00032 0.00196 2.17937 A77 1.98950 -0.00033 -0.00072 -0.00022 -0.00097 1.98853 A78 1.91752 0.00009 -0.00026 0.00008 -0.00017 1.91735 A79 2.27627 -0.00052 0.00049 -0.00106 -0.00055 2.27572 A80 2.08918 0.00043 -0.00025 0.00097 0.00069 2.08987 A81 1.97452 0.00033 0.00007 -0.00001 0.00007 1.97459 A82 2.10582 -0.00016 0.00052 0.00023 0.00074 2.10656 A83 2.20284 -0.00017 -0.00058 -0.00021 -0.00081 2.20203 D1 -1.89806 0.00016 0.00899 0.01774 0.02672 -1.87134 D2 2.47302 -0.00066 0.00554 0.01637 0.02192 2.49493 D3 0.20015 -0.00130 0.00374 0.01743 0.02117 0.22132 D4 -3.13615 -0.00078 -0.00029 0.00358 0.00329 -3.13286 D5 -1.26059 -0.00020 0.00000 0.00251 0.00253 -1.25806 D6 0.99575 0.00133 0.00320 0.00505 0.00823 1.00398 D7 2.71478 0.00002 -0.00126 -0.00093 -0.00219 2.71259 D8 0.81739 0.00027 -0.00260 -0.00182 -0.00440 0.81299 D9 -1.34303 -0.00074 -0.00208 -0.00396 -0.00606 -1.34909 D10 -2.61572 -0.00250 0.00366 -0.01512 -0.01146 -2.62718 D11 -0.78802 -0.00116 0.00369 -0.01389 -0.01020 -0.79821 D12 1.46505 -0.00164 0.00590 -0.01227 -0.00637 1.45867 D13 -3.06070 0.00052 -0.00274 0.00330 0.00055 -3.06015 D14 1.37420 0.00021 -0.00346 0.00474 0.00128 1.37548 D15 -0.91687 0.00050 -0.00389 0.00269 -0.00120 -0.91806 D16 1.13335 -0.00243 -0.01328 -0.02830 -0.04158 1.09177 D17 2.88003 0.00071 -0.01229 -0.03200 -0.04429 2.83573 D18 -1.09175 -0.00100 -0.01411 -0.03103 -0.04514 -1.13689 D19 -1.28430 -0.00090 -0.00833 -0.00671 -0.01503 -1.29933 D20 3.13274 -0.00019 -0.00911 -0.00350 -0.01261 3.12013 D21 0.94989 -0.00048 -0.01216 -0.00467 -0.01684 0.93305 D22 0.78738 0.00072 0.00036 -0.00071 -0.00034 0.78703 D23 2.65644 0.00075 -0.00094 0.00043 -0.00051 2.65593 D24 -1.32371 -0.00007 0.00010 -0.00060 -0.00051 -1.32422 D25 -2.00009 0.00021 0.01464 0.02205 0.03669 -1.96340 D26 2.40339 0.00037 0.01539 0.02430 0.03969 2.44308 D27 0.07904 0.00104 0.01804 0.02353 0.04158 0.12062 D28 2.95674 -0.00364 -0.00742 -0.02154 -0.02895 2.92778 D29 0.86313 -0.00218 -0.00685 -0.02247 -0.02932 0.83381 D30 -1.22357 -0.00114 -0.00663 -0.02255 -0.02918 -1.25276 D31 -1.16486 0.00032 -0.00038 -0.00450 -0.00491 -1.16977 D32 -3.09878 -0.00022 -0.00014 -0.00395 -0.00406 -3.10284 D33 1.03348 -0.00013 -0.00037 -0.00410 -0.00446 1.02902 D34 -2.60873 -0.00016 0.00511 0.02023 0.02535 -2.58338 D35 -0.43845 -0.00037 0.00424 0.01943 0.02369 -0.41476 D36 1.62874 -0.00005 0.00490 0.02193 0.02682 1.65555 D37 2.15025 0.00030 -0.00418 -0.01779 -0.02198 2.12827 D38 0.02781 0.00041 -0.00438 -0.01955 -0.02396 0.00386 D39 -2.05064 0.00035 -0.00395 -0.02072 -0.02467 -2.07531 D40 0.60600 0.00048 0.00920 0.03367 0.04264 0.64864 D41 -2.55280 0.00046 0.00921 0.03020 0.03919 -2.51361 D42 2.94387 0.00063 -0.00386 -0.00045 -0.00409 2.93978 D43 -0.21493 0.00061 -0.00385 -0.00392 -0.00755 -0.22248 D44 0.49117 0.00058 0.00329 -0.00377 -0.00050 0.49066 D45 -1.55598 -0.00002 0.00312 -0.00616 -0.00302 -1.55900 D46 2.56588 0.00048 0.00317 -0.00479 -0.00162 2.56426 D47 -2.73495 0.00038 -0.00965 0.00167 -0.00799 -2.74294 D48 1.50109 -0.00021 -0.00982 -0.00071 -0.01051 1.49058 D49 -0.66024 0.00028 -0.00977 0.00066 -0.00911 -0.66934 D50 -0.08544 -0.00006 -0.00903 0.00694 -0.00207 -0.08751 D51 3.06230 -0.00015 -0.00946 0.00338 -0.00605 3.05625 D52 3.12733 0.00022 0.00183 0.00248 0.00432 3.13165 D53 -0.00811 0.00012 0.00141 -0.00108 0.00034 -0.00778 D54 -3.06261 -0.00011 0.00927 -0.00280 0.00651 -3.05610 D55 0.07972 0.00005 0.01158 -0.00277 0.00884 0.08855 D56 0.01193 -0.00013 -0.00105 0.00162 0.00057 0.01250 D57 -3.12894 0.00002 0.00126 0.00164 0.00290 -3.12604 D58 3.02487 0.00004 -0.00251 0.00078 -0.00173 3.02314 D59 -0.09850 0.00008 -0.00252 0.00450 0.00198 -0.09652 D60 0.38055 -0.00002 -0.00339 0.00217 -0.00123 0.37932 D61 -2.74282 0.00003 -0.00340 0.00588 0.00247 -2.74034 D62 -3.07612 -0.00006 0.00043 -0.00592 -0.00550 -3.08162 D63 0.05843 0.00005 0.00091 -0.00183 -0.00094 0.05749 D64 -0.42305 -0.00005 0.00160 -0.00854 -0.00695 -0.43000 D65 2.71149 0.00005 0.00209 -0.00446 -0.00238 2.70911 D66 -3.03462 -0.00007 0.00600 0.00244 0.00844 -3.02617 D67 0.08768 -0.00013 0.00600 -0.00152 0.00449 0.09216 D68 3.11616 0.00014 -0.00866 -0.00301 -0.01167 3.10449 D69 -0.03014 0.00002 -0.00703 -0.00389 -0.01092 -0.04106 D70 0.00477 0.00000 0.00071 0.00069 0.00140 0.00617 D71 -3.11404 0.00007 0.00177 0.00137 0.00315 -3.11088 D72 -0.01037 0.00008 0.00022 -0.00143 -0.00121 -0.01158 D73 3.13045 -0.00008 -0.00225 -0.00146 -0.00369 3.12676 D74 0.94484 0.00142 0.00309 0.00538 0.00850 0.95333 D75 3.00750 0.00174 0.00309 0.00619 0.00926 3.01676 D76 -1.12622 0.00093 0.00290 0.00834 0.01124 -1.11498 D77 3.02615 0.00041 0.00478 0.00690 0.01169 3.03784 D78 -1.19438 0.00074 0.00477 0.00771 0.01246 -1.18192 D79 0.95509 -0.00007 0.00458 0.00986 0.01444 0.96953 D80 -1.12612 -0.00041 0.00106 0.00643 0.00752 -1.11861 D81 0.93654 -0.00008 0.00106 0.00724 0.00829 0.94482 D82 3.08600 -0.00090 0.00086 0.00940 0.01026 3.09627 D83 0.66732 0.00017 -0.00227 -0.01121 -0.01349 0.65383 D84 2.75925 -0.00051 -0.00206 -0.01106 -0.01313 2.74611 D85 -1.38932 -0.00048 -0.00216 -0.01244 -0.01460 -1.40392 D86 2.75113 0.00168 -0.00241 -0.00961 -0.01203 2.73909 D87 -1.44014 0.00100 -0.00220 -0.00947 -0.01167 -1.45181 D88 0.69448 0.00103 -0.00230 -0.01084 -0.01314 0.68135 D89 -1.39689 0.00056 -0.00253 -0.01255 -0.01508 -1.41197 D90 0.69503 -0.00012 -0.00232 -0.01241 -0.01472 0.68031 D91 2.82965 -0.00010 -0.00242 -0.01378 -0.01619 2.81346 D92 -1.59665 0.00059 0.00267 0.01241 0.01508 -1.58157 D93 0.39111 -0.00012 0.00266 0.01170 0.01435 0.40546 D94 2.49492 0.00071 0.00232 0.01224 0.01455 2.50947 D95 2.58981 -0.00153 0.00261 0.01067 0.01329 2.60309 D96 -1.70562 -0.00224 0.00260 0.00996 0.01255 -1.69307 D97 0.39819 -0.00141 0.00225 0.01050 0.01276 0.41095 D98 0.45395 0.00012 0.00252 0.01082 0.01333 0.46728 D99 2.44171 -0.00059 0.00251 0.01011 0.01260 2.45431 D100 -1.73767 0.00024 0.00217 0.01065 0.01280 -1.72486 D101 1.42509 -0.00036 -0.00041 -0.00108 -0.00149 1.42361 D102 -0.68613 0.00009 -0.00041 -0.00059 -0.00100 -0.68713 D103 -2.82051 0.00006 -0.00047 0.00061 0.00014 -2.82038 D104 -0.62742 -0.00028 -0.00021 -0.00039 -0.00059 -0.62801 D105 -2.73865 0.00018 -0.00020 0.00009 -0.00010 -2.73875 D106 1.41016 0.00014 -0.00026 0.00130 0.00104 1.41119 D107 -2.72255 -0.00058 0.00018 -0.00108 -0.00089 -2.72345 D108 1.44940 -0.00012 0.00018 -0.00059 -0.00041 1.44900 D109 -0.68498 -0.00016 0.00012 0.00061 0.00073 -0.68425 D110 0.00242 -0.00008 -0.00136 0.00029 -0.00108 0.00134 D111 3.12405 -0.00016 -0.00229 -0.00035 -0.00264 3.12141 D112 -3.13346 -0.00017 -0.00176 -0.00303 -0.00479 -3.13824 D113 -0.01183 -0.00025 -0.00268 -0.00366 -0.00635 -0.01818 D114 -0.03539 0.00001 0.00593 0.00471 0.01063 -0.02476 D115 3.13087 0.00009 0.00708 0.00547 0.01255 -3.13977 D116 3.11110 0.00013 0.00425 0.00562 0.00986 3.12096 D117 -0.00583 0.00020 0.00540 0.00638 0.01178 0.00595 Item Value Threshold Converged? Maximum Force 0.004298 0.002500 NO RMS Force 0.000910 0.001667 YES Maximum Displacement 0.118819 0.010000 NO RMS Displacement 0.025398 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.862371 0.000000 3 P 2.758963 5.251047 0.000000 4 O 1.600241 1.659663 4.086881 0.000000 5 O 1.628090 3.762210 1.662447 2.548837 0.000000 6 O 3.915684 1.594050 6.474340 2.424630 4.908220 7 O 1.582856 3.978539 3.263502 2.479137 2.557476 8 O 3.132741 1.611720 5.595086 2.576791 4.409163 9 O 3.261404 5.350286 1.585124 4.601297 2.553873 10 O 4.051666 6.183987 1.589345 5.080274 2.546849 11 O 8.693291 6.262315 11.160092 7.135620 9.524061 12 O 6.199711 4.314672 8.844966 4.798064 7.313556 13 O 1.496253 3.132471 3.143741 2.603361 2.556684 14 O 3.612666 1.470299 5.407832 2.636589 3.966459 15 O 3.088158 5.909073 1.486435 4.533031 2.560250 16 O 8.647619 8.291580 11.071339 8.318903 10.239141 17 N 4.173241 4.127873 6.673156 4.046944 5.800356 18 N 7.573006 6.030292 10.299278 6.447730 8.927287 19 N 5.505048 4.398629 8.230647 4.686253 7.016541 20 N 6.417995 6.133321 8.882944 6.147809 8.030078 21 N 8.956694 7.836416 11.627005 8.099343 10.433042 22 C 5.282049 2.632017 7.804405 3.829546 6.241230 23 C 7.489843 5.580837 10.181087 6.153456 8.683235 24 C 6.260311 3.900806 8.799356 4.732299 7.193375 25 C 7.699281 5.172013 10.249632 6.197823 8.650788 26 C 8.064462 5.751338 10.750653 6.688222 9.225893 27 C 5.344968 4.853705 7.934808 4.928693 6.949379 28 C 6.801212 5.583428 9.519766 5.893922 8.273018 29 C 7.637038 7.119016 10.158318 7.197699 9.225257 30 C 7.761830 6.816036 10.414596 7.029253 9.288747 31 C 8.820230 7.407333 11.527631 7.767851 10.206173 32 H 2.129220 4.829661 2.796563 3.324898 2.616340 33 H 2.796041 2.160495 4.982867 2.758835 4.012760 34 H 4.602019 6.879868 2.145410 5.633240 3.154845 35 H 2.798610 4.718406 2.134123 4.127011 2.591791 36 H 8.675548 6.215263 11.010116 7.086499 9.354556 37 H 3.711025 3.267128 6.290124 3.460113 5.312877 38 H 4.531126 4.866340 6.782102 4.718823 6.137094 39 H 4.838392 3.578847 7.584722 3.838027 6.263962 40 H 5.615694 2.801576 7.928488 4.171984 6.355800 41 H 5.547824 2.964532 8.145231 4.274999 6.678451 42 H 8.204731 6.382116 10.831929 6.829237 9.310554 43 H 6.317333 4.100098 8.688982 4.729398 7.042962 44 H 7.894302 5.175813 10.376514 6.425474 8.795069 45 H 9.153936 6.828591 11.840641 7.774163 10.311041 46 H 7.800153 5.479978 10.509129 6.536542 9.051444 47 H 9.676542 8.136400 12.375289 8.534423 10.999407 6 7 8 9 10 6 O 0.000000 7 O 4.569683 0.000000 8 O 2.503560 4.141230 0.000000 9 O 6.788573 4.160561 5.401314 0.000000 10 O 7.387306 4.578881 6.791853 2.479084 0.000000 11 O 4.829486 9.085589 6.916253 11.549163 11.859872 12 O 2.746624 6.307480 4.727167 9.324933 9.797086 13 O 4.430607 2.655439 2.729221 2.895401 4.560449 14 O 2.640085 4.977273 2.632938 5.328532 6.045403 15 O 6.934956 2.842153 6.086279 2.651549 2.629310 16 O 7.569810 8.060512 7.382105 11.313745 12.539667 17 N 4.071794 4.007886 3.102351 6.796327 8.141343 18 N 4.652312 7.414602 5.886794 10.711635 11.448078 19 N 3.494539 5.389935 3.854963 8.511567 9.527359 20 N 5.627622 5.983647 5.160678 9.067777 10.356293 21 N 6.631174 8.552124 7.379511 12.016633 12.909654 22 C 1.448579 5.991563 3.224100 7.981931 8.670916 23 C 4.058686 7.526472 5.761031 10.611700 11.186017 24 C 2.395075 6.691046 4.566760 9.171807 9.615729 25 C 3.792073 8.178614 5.640461 10.516412 11.061693 26 C 4.349851 8.365324 5.856663 10.997506 11.726846 27 C 4.349166 5.076952 3.969115 8.135974 9.358191 28 C 4.446807 6.575643 5.157505 9.865202 10.783477 29 C 6.356049 7.144439 6.276468 10.415149 11.593433 30 C 5.777211 7.372273 6.219891 10.747270 11.751289 31 C 6.046248 8.532594 7.176529 11.959706 12.710342 32 H 5.529042 0.990543 4.951084 3.830639 4.116307 33 H 3.363989 3.939327 0.984707 4.603009 6.236491 34 H 7.973547 4.833228 7.515403 3.258107 0.972932 35 H 6.179427 3.840207 4.562851 0.985700 3.311079 36 H 4.876238 9.154744 7.055339 11.416003 11.591341 37 H 3.399633 3.932764 2.104605 6.292856 7.709302 38 H 5.005479 4.299329 3.676964 6.789014 8.318760 39 H 2.554571 4.820261 3.345838 7.942128 8.796225 40 H 2.088279 6.531037 3.601582 8.017831 8.648939 41 H 2.075555 6.257417 2.975362 8.170082 9.142176 42 H 4.806696 8.144527 6.719889 11.373819 11.762306 43 H 2.663068 6.730486 5.086962 9.189811 9.353380 44 H 4.029040 8.562006 5.588215 10.496522 11.157301 45 H 5.429213 9.424625 6.912185 12.085645 12.806547 46 H 4.260748 8.175765 5.310583 10.619878 11.569773 47 H 6.690662 9.406442 8.031064 12.846829 13.495871 11 12 13 14 15 11 O 0.000000 12 O 3.139559 0.000000 13 O 9.240851 6.790267 0.000000 14 O 6.638574 5.305929 3.759601 0.000000 15 O 11.597044 9.020003 3.569887 6.375966 0.000000 16 O 8.894247 6.432915 8.589917 9.685844 10.545579 17 N 7.715421 4.786782 3.989363 5.520005 6.443036 18 N 4.343689 2.335886 7.949825 7.194976 10.239272 19 N 5.724856 2.855576 5.673754 5.761806 8.133547 20 N 7.985642 5.181977 6.304389 7.536414 8.476954 21 N 6.382903 4.551392 9.200559 9.111418 11.341881 22 C 3.737305 2.420914 5.601191 3.226528 8.337341 23 C 2.924448 1.428464 7.969079 6.550686 10.295639 24 C 2.463349 1.434498 6.796386 4.541416 9.206402 25 C 1.419528 2.393242 8.093649 5.638393 10.696241 26 C 2.367982 2.348931 8.357510 6.487003 11.033540 27 C 7.113326 4.215393 5.306800 6.264480 7.676493 28 C 5.412437 2.859406 7.043954 6.883901 9.370333 29 C 7.840691 5.275529 7.632977 8.510234 9.733693 30 C 6.522867 4.174152 7.921333 8.152705 10.119070 31 C 5.152896 3.650275 9.175181 8.586124 11.366499 32 H 10.056468 7.285949 3.004157 5.697412 2.008847 33 H 7.884986 5.669861 1.980088 2.906534 5.509542 34 H 12.372855 10.250120 5.247835 6.835139 2.665570 35 H 10.969735 8.700877 2.064066 4.810700 2.996403 36 H 0.970210 3.631431 9.280233 6.406076 11.537281 37 H 7.331245 4.575720 3.405325 4.600997 6.285474 38 H 8.689507 5.784594 4.114108 6.188553 6.443144 39 H 5.265021 2.258351 5.180385 4.944258 7.584648 40 H 3.909087 3.369173 5.888046 2.852294 8.637345 41 H 4.142684 2.730947 5.609566 3.661656 8.629286 42 H 2.777286 2.076912 8.815784 7.299354 10.913539 43 H 2.546047 2.059669 7.043369 4.573160 9.136802 44 H 2.086779 3.287841 8.142218 5.415755 10.946403 45 H 2.497177 3.301982 9.437473 7.509909 12.112709 46 H 3.313566 2.767086 7.904969 6.248505 10.800168 47 H 4.958415 4.093362 10.095440 9.233878 12.247575 16 17 18 19 20 16 O 0.000000 17 N 4.623158 0.000000 18 N 4.600667 4.806440 0.000000 19 N 4.089210 2.333276 2.488449 0.000000 20 N 2.299048 2.327463 4.089335 2.392915 0.000000 21 N 3.063548 5.462973 2.253714 3.580203 3.764860 22 C 7.731737 4.823176 4.294407 3.720273 6.003664 23 C 6.019736 5.436657 1.449780 3.178821 5.241707 24 C 7.641673 5.497736 3.539097 3.847773 6.237748 25 C 8.021120 6.525299 3.694054 4.637943 6.916950 26 C 6.774978 6.062988 2.528803 3.925700 5.971443 27 C 3.475213 1.387969 3.665697 1.395968 1.293130 28 C 3.597906 3.569279 1.374963 1.378495 2.729833 29 C 1.218799 3.648386 3.607906 2.871302 1.417763 30 C 2.385714 4.104038 2.215186 2.428585 2.420504 31 C 4.271640 5.747121 1.396428 3.551656 4.494247 32 H 8.697973 4.752860 8.347017 6.296878 6.672558 33 H 7.829822 3.363085 6.767018 4.593445 5.559299 34 H 12.873217 8.612990 11.868500 9.991698 10.752393 35 H 10.517497 5.978679 9.991037 7.737214 8.256903 36 H 9.698628 8.161075 5.163298 6.320299 8.650419 37 H 5.429632 1.016669 4.965318 2.518422 3.147896 38 H 4.615309 1.014865 5.627661 3.204600 2.425039 39 H 5.044299 2.532129 2.775489 1.014299 3.263272 40 H 8.781848 5.711911 5.298284 4.788021 7.023701 41 H 7.125548 4.390862 4.039686 3.286523 5.422987 42 H 6.587891 6.343132 2.062014 4.096226 6.040123 43 H 8.464613 6.167847 4.314286 4.660360 7.041287 44 H 8.612004 6.873409 4.536601 5.185983 7.412117 45 H 7.160385 7.007738 3.023321 4.807499 6.665081 46 H 6.321313 5.508411 2.667565 3.521292 5.419594 47 H 5.192374 6.787998 2.159978 4.543708 5.573194 21 22 23 24 25 21 N 0.000000 22 C 6.401412 0.000000 23 C 3.634068 3.443580 0.000000 24 C 5.784740 1.522345 2.348128 0.000000 25 C 5.820041 2.551723 2.372098 1.551936 0.000000 26 C 4.449826 3.271323 1.535127 2.392057 1.527894 27 C 4.087047 4.805495 4.545302 5.158677 5.988104 28 C 2.260698 4.381101 2.558590 4.064448 4.518964 29 C 2.590435 6.523549 4.972641 6.462272 6.917610 30 C 1.384217 5.736421 3.638513 5.407105 5.717065 31 C 1.303423 5.658710 2.528549 4.822121 4.729995 32 H 9.385636 6.954671 8.497428 7.669572 9.163179 33 H 8.132770 4.171686 6.714802 5.527726 6.615740 34 H 13.274064 9.302597 11.637801 10.149962 11.632206 35 H 11.257094 7.327076 9.938391 8.569551 9.870234 36 H 7.268582 3.833632 3.717533 2.689965 1.962112 37 H 5.946778 4.135444 5.354705 5.034012 6.074989 38 H 5.991949 5.757056 6.365095 6.491334 7.474970 39 H 4.310159 2.965238 3.021338 3.142790 4.195906 40 H 7.426053 1.095288 4.322424 2.163491 2.864287 41 H 5.967318 1.095308 3.439938 2.174682 2.769788 42 H 3.927482 4.235368 1.096607 2.897058 2.783271 43 H 6.557856 2.149461 3.063715 1.096901 2.195693 44 H 6.579671 2.613353 3.343543 2.211786 1.099895 45 H 4.585176 4.306962 2.206880 3.352854 2.182011 46 H 4.367658 3.181074 2.167261 2.810650 2.179346 47 H 2.129879 6.174922 2.800434 5.142381 4.817353 26 27 28 29 30 26 C 0.000000 27 C 5.252423 0.000000 28 C 3.461415 2.332419 0.000000 29 C 5.751944 2.377344 2.462999 0.000000 30 C 4.480400 2.720571 1.378017 1.469242 0.000000 31 C 3.393056 4.454772 2.193892 3.580227 2.135363 32 H 9.353716 5.868432 7.471562 7.858784 8.191739 33 H 6.831860 4.457410 5.939292 6.790472 6.907301 34 H 12.276010 9.799968 11.208345 11.960895 12.135940 35 H 10.277203 7.328961 9.105846 9.617452 9.970156 36 H 3.225363 7.693069 6.155660 8.609022 7.333089 37 H 5.791080 2.046315 3.871671 4.390792 4.638770 38 H 6.953442 1.992660 4.318952 3.842021 4.608069 39 H 3.809735 2.099063 2.068222 3.830609 3.297483 40 H 3.906348 5.814722 5.452567 7.579154 6.798271 41 H 3.061115 4.291844 3.965334 5.945904 5.239653 42 H 2.175005 5.425527 3.335294 5.627458 4.224504 43 H 3.278731 5.933427 4.895048 7.287122 6.228022 44 H 2.199162 6.452744 5.213755 7.509062 6.400597 45 H 1.091883 6.091149 4.118343 6.251197 4.909940 46 H 1.094893 4.723133 3.214358 5.299326 4.189396 47 H 3.519437 5.519369 3.223308 4.609172 3.192996 31 32 33 34 35 31 C 0.000000 32 H 9.425852 0.000000 33 H 8.023600 4.608358 0.000000 34 H 13.093258 4.246670 6.993705 0.000000 35 H 11.229654 3.681256 3.710572 4.094419 0.000000 36 H 6.048631 10.104582 7.993208 12.106272 10.893889 37 H 6.057185 4.736467 2.429499 8.270977 5.436990 38 H 6.444166 4.883571 3.702873 8.777433 5.952077 39 H 4.036986 5.776994 4.153915 9.265082 7.219511 40 H 6.633043 7.451788 4.450914 9.333173 7.409158 41 H 5.351238 7.216813 3.938032 9.810322 7.418366 42 H 2.683468 9.096752 7.669774 12.157803 10.753028 43 H 5.543541 7.675332 5.991451 9.839282 8.687623 44 H 5.566295 9.536136 6.528437 11.797774 9.830185 45 H 3.470530 10.411103 7.881800 13.349876 11.359848 46 H 3.560934 9.154775 6.254160 12.167183 9.838169 47 H 1.082590 10.309301 8.915195 13.868307 12.137853 36 37 38 39 40 36 H 0.000000 37 H 7.702258 0.000000 38 H 9.149123 1.698241 0.000000 39 H 5.741205 2.455768 3.528013 0.000000 40 H 3.773915 4.924967 6.599739 4.037113 0.000000 41 H 4.420905 3.686899 5.259527 2.776306 1.789035 42 H 3.567443 6.320598 7.274366 3.907332 5.019145 43 H 2.433678 5.706394 7.174462 3.844340 2.460992 44 H 2.338687 6.297378 7.777963 4.759625 2.575596 45 H 3.435812 6.789164 7.862229 4.804817 4.836074 46 H 4.078953 5.194513 6.328136 3.558483 3.845961 47 H 5.877610 7.051931 7.511402 4.918498 7.071276 41 42 43 44 45 41 H 0.000000 42 H 4.402885 0.000000 43 H 3.070994 3.295489 0.000000 44 H 2.687225 3.849651 2.818774 0.000000 45 H 4.081860 2.443123 4.104889 2.711896 0.000000 46 H 2.612547 3.059301 3.853429 2.446005 1.781261 47 H 5.952346 2.576189 5.767218 5.686456 3.298031 46 47 46 H 0.000000 47 H 3.915456 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.134224 0.308315 -0.192909 2 15 0 -1.175254 -1.529898 0.795309 3 15 0 -5.872818 0.421598 -0.507782 4 8 0 -1.957066 -0.746777 -0.441611 5 8 0 -4.482480 -0.477536 -0.656936 6 8 0 0.219616 -1.698906 0.042469 7 8 0 -2.862858 1.388055 -1.318056 8 8 0 -0.863894 -0.360264 1.859570 9 8 0 -6.145363 0.433978 1.053687 10 8 0 -6.997283 -0.561625 -1.050800 11 8 0 4.292725 -4.178797 -0.721638 12 8 0 2.759050 -1.451006 -0.974274 13 8 0 -3.273180 0.755654 1.228129 14 8 0 -1.864090 -2.729273 1.294093 15 8 0 -5.685140 1.710243 -1.224482 16 8 0 4.324432 4.655881 0.305529 17 7 0 0.389347 2.289658 0.843753 18 7 0 4.421789 0.162761 -0.678607 19 7 0 2.297772 1.105468 0.211467 20 7 0 2.394923 3.455213 0.653397 21 7 0 5.637120 2.060584 -0.657074 22 6 0 1.289220 -2.445723 0.672226 23 6 0 4.164309 -1.258360 -0.805027 24 6 0 2.355120 -2.695257 -0.385661 25 6 0 3.636302 -3.335124 0.212376 26 6 0 4.533536 -2.114997 0.414176 27 6 0 1.750637 2.336621 0.577025 28 6 0 3.612799 1.165137 -0.197672 29 6 0 3.751029 3.581374 0.259557 30 6 0 4.361928 2.321685 -0.186152 31 6 0 5.640595 0.789622 -0.946132 32 1 0 -3.705670 1.863014 -1.530796 33 1 0 -1.704048 0.029964 2.193503 34 1 0 -7.378286 -0.239347 -1.886007 35 1 0 -5.308870 0.619666 1.540928 36 1 0 3.730464 -4.949291 -0.899146 37 1 0 0.059463 1.450291 1.313066 38 1 0 0.073245 3.148209 1.282980 39 1 0 1.703634 0.370779 -0.157361 40 1 0 0.898752 -3.395651 1.052786 41 1 0 1.685049 -1.853369 1.504173 42 1 0 4.700524 -1.609727 -1.694725 43 1 0 1.936627 -3.328372 -1.177633 44 1 0 3.428809 -3.867473 1.152227 45 1 0 5.589708 -2.390492 0.442705 46 1 0 4.277836 -1.580849 1.335097 47 1 0 6.471922 0.229762 -1.355344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2064344 0.0636744 0.0521873 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4098.1101351533 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66890792 A.U. after 11 cycles Convg = 0.7033D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004677540 RMS 0.001025847 Step number 53 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 1.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00360 0.00422 0.00564 0.00634 0.00803 Eigenvalues --- 0.01034 0.01258 0.01308 0.01417 0.01802 Eigenvalues --- 0.02034 0.02302 0.02332 0.02383 0.02646 Eigenvalues --- 0.02762 0.02870 0.03051 0.03099 0.03321 Eigenvalues --- 0.03648 0.03735 0.03888 0.04431 0.04772 Eigenvalues --- 0.04993 0.05135 0.05308 0.05508 0.05567 Eigenvalues --- 0.05675 0.05862 0.05955 0.06061 0.06469 Eigenvalues --- 0.06841 0.07296 0.07532 0.07777 0.08384 Eigenvalues --- 0.09162 0.11375 0.11619 0.11816 0.12151 Eigenvalues --- 0.13800 0.14261 0.14404 0.14619 0.15113 Eigenvalues --- 0.15382 0.15756 0.15977 0.15997 0.16014 Eigenvalues --- 0.16122 0.16266 0.16399 0.16841 0.17159 Eigenvalues --- 0.17619 0.17904 0.18232 0.18597 0.20507 Eigenvalues --- 0.20871 0.20908 0.21653 0.22159 0.23448 Eigenvalues --- 0.23747 0.23980 0.24343 0.24617 0.24981 Eigenvalues --- 0.24994 0.25069 0.25174 0.25866 0.26633 Eigenvalues --- 0.27546 0.27649 0.28460 0.30382 0.33910 Eigenvalues --- 0.34069 0.34273 0.34294 0.34307 0.34384 Eigenvalues --- 0.34490 0.36725 0.38012 0.38684 0.39627 Eigenvalues --- 0.40507 0.41492 0.43078 0.44067 0.46039 Eigenvalues --- 0.48259 0.48882 0.51081 0.51703 0.54354 Eigenvalues --- 0.55544 0.56323 0.57846 0.59591 0.61047 Eigenvalues --- 0.61413 0.62538 0.64409 0.66230 0.67800 Eigenvalues --- 0.72344 0.75846 0.76943 0.79346 0.81322 Eigenvalues --- 0.83533 0.84712 0.91800 0.93899 0.95608 Eigenvalues --- 0.97696 0.98155 0.99919 1.00122 1.02070 Eigenvalues --- 1.07256 1.18814 1.24538 3.42769 23.97178 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.800 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.77200 -0.77200 Cosine: 0.800 > 0.500 Length: 1.249 GDIIS step was calculated using 2 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.02809489 RMS(Int)= 0.00051276 Iteration 2 RMS(Cart)= 0.00077351 RMS(Int)= 0.00005256 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00005256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02402 0.00003 0.00069 0.00141 0.00209 3.02611 R2 3.07664 0.00020 0.00025 0.00188 0.00213 3.07877 R3 2.99116 -0.00183 -0.00008 -0.00186 -0.00194 2.98923 R4 2.82751 0.00002 0.00096 0.00095 0.00192 2.82943 R5 3.13631 0.00038 0.00079 0.00264 0.00343 3.13974 R6 3.01232 0.00200 0.00140 0.00294 0.00434 3.01666 R7 3.04571 -0.00094 -0.00223 -0.00253 -0.00477 3.04094 R8 2.77846 -0.00016 0.00011 -0.00018 -0.00006 2.77840 R9 3.14157 -0.00109 -0.00040 -0.00193 -0.00232 3.13925 R10 2.99545 0.00132 -0.00171 0.00089 -0.00081 2.99464 R11 3.00343 -0.00069 -0.00002 0.00018 0.00016 3.00359 R12 2.80895 -0.00027 -0.00029 -0.00007 -0.00036 2.80860 R13 2.73742 0.00103 -0.00474 -0.00226 -0.00700 2.73041 R14 1.87186 -0.00101 0.00034 -0.00023 0.00011 1.87197 R15 1.86083 0.00042 0.00206 0.00204 0.00410 1.86492 R16 1.86270 -0.00061 -0.00021 -0.00053 -0.00074 1.86196 R17 1.83857 -0.00026 -0.00028 0.00003 -0.00026 1.83832 R18 2.68252 0.00017 0.00007 0.00018 0.00025 2.68277 R19 1.83343 0.00001 -0.00001 -0.00002 -0.00003 1.83340 R20 2.69941 0.00165 -0.00130 0.00006 -0.00126 2.69815 R21 2.71081 0.00138 0.00087 0.00094 0.00178 2.71259 R22 2.30320 0.00002 -0.00051 -0.00035 -0.00086 2.30233 R23 2.62288 -0.00468 0.00790 -0.00077 0.00713 2.63001 R24 1.92123 -0.00161 0.00194 -0.00165 0.00028 1.92151 R25 1.91782 -0.00147 0.00079 -0.00121 -0.00042 1.91740 R26 2.73969 0.00027 0.00159 0.00040 0.00200 2.74169 R27 2.59830 -0.00007 -0.00020 -0.00001 -0.00021 2.59809 R28 2.63887 0.00004 -0.00116 -0.00015 -0.00130 2.63757 R29 2.63800 0.00027 -0.00263 0.00067 -0.00195 2.63605 R30 2.60498 -0.00049 0.00004 0.00050 0.00054 2.60552 R31 1.91675 -0.00003 0.00013 0.00006 0.00019 1.91693 R32 2.44366 0.00021 -0.00203 0.00032 -0.00170 2.44196 R33 2.67918 -0.00038 0.00320 0.00205 0.00524 2.68443 R34 2.61579 -0.00057 -0.00036 0.00013 -0.00023 2.61556 R35 2.46311 -0.00049 0.00032 -0.00014 0.00018 2.46330 R36 2.87681 0.00100 0.00126 0.00036 0.00162 2.87843 R37 2.06979 -0.00004 0.00048 0.00025 0.00073 2.07053 R38 2.06983 -0.00003 0.00024 0.00013 0.00037 2.07021 R39 2.90097 -0.00003 0.00047 0.00017 0.00067 2.90164 R40 2.07229 -0.00002 -0.00008 -0.00001 -0.00009 2.07219 R41 2.93273 -0.00059 -0.00171 -0.00133 -0.00304 2.92970 R42 2.07284 -0.00000 -0.00019 -0.00003 -0.00022 2.07263 R43 2.88730 -0.00082 -0.00026 -0.00040 -0.00065 2.88666 R44 2.07850 -0.00000 -0.00006 -0.00000 -0.00006 2.07844 R45 2.06336 0.00000 -0.00006 0.00003 -0.00003 2.06333 R46 2.06905 0.00001 0.00006 -0.00006 0.00000 2.06905 R47 2.60407 0.00060 0.00089 0.00003 0.00091 2.60499 R48 2.77646 -0.00030 -0.00110 -0.00028 -0.00140 2.77507 R49 2.04580 -0.00002 -0.00005 0.00009 0.00004 2.04584 A1 1.82000 -0.00052 0.00116 0.00158 0.00275 1.82275 A2 1.78562 0.00114 -0.00214 -0.00177 -0.00391 1.78171 A3 1.99659 -0.00103 -0.00242 -0.00040 -0.00282 1.99377 A4 1.84277 -0.00017 0.00377 0.00193 0.00569 1.84847 A5 1.91568 0.00015 -0.00302 -0.00182 -0.00485 1.91083 A6 2.07954 0.00038 0.00301 0.00083 0.00384 2.08337 A7 1.68127 0.00325 -0.00235 -0.00076 -0.00312 1.67816 A8 1.81389 -0.00027 -0.00022 -0.00067 -0.00089 1.81300 A9 2.00099 -0.00122 0.00130 -0.00102 0.00026 2.00124 A10 1.79236 0.00076 0.00162 0.00184 0.00345 1.79581 A11 2.07566 -0.00203 -0.00252 -0.00199 -0.00452 2.07114 A12 2.04708 0.00023 0.00172 0.00231 0.00403 2.05111 A13 1.80946 0.00038 -0.00201 0.00043 -0.00157 1.80789 A14 1.79923 0.00047 0.00089 0.00384 0.00472 1.80395 A15 1.89656 -0.00013 0.00181 -0.00040 0.00140 1.89796 A16 1.79235 -0.00089 -0.00142 -0.00470 -0.00611 1.78624 A17 2.08277 0.00052 -0.00100 0.00090 -0.00010 2.08267 A18 2.04982 -0.00025 0.00154 0.00047 0.00200 2.05181 A19 2.14338 0.00223 -0.00513 0.00166 -0.00347 2.13990 A20 1.98881 0.00173 0.00380 0.00275 0.00655 1.99536 A21 2.08916 -0.00378 0.00321 0.00241 0.00562 2.09478 A22 1.91121 -0.00005 0.00263 0.00021 0.00284 1.91405 A23 1.92484 -0.00055 0.00051 -0.00005 0.00046 1.92530 A24 1.92036 0.00051 -0.00135 0.00085 -0.00050 1.91986 A25 1.94490 -0.00039 0.00134 0.00057 0.00191 1.94681 A26 1.90116 -0.00004 -0.00020 -0.00021 -0.00041 1.90075 A27 1.92343 -0.00043 0.00181 0.00030 0.00182 1.92525 A28 2.02071 0.00017 -0.01176 0.01717 0.00511 2.02582 A29 1.93910 -0.00002 -0.01066 0.01238 0.00141 1.94051 A30 1.97969 0.00047 -0.00904 0.01301 0.00351 1.98320 A31 2.26610 0.00325 0.00015 -0.00008 0.00005 2.26614 A32 2.18748 -0.00301 -0.00097 -0.00047 -0.00146 2.18602 A33 1.82687 -0.00025 0.00049 0.00018 0.00066 1.82753 A34 1.99703 -0.00037 -0.00037 0.00058 0.00020 1.99723 A35 2.09954 0.00006 -0.00122 -0.00012 -0.00134 2.09821 A36 2.07398 0.00029 0.00122 0.00011 0.00133 2.07531 A37 2.13784 -0.00048 -0.00129 -0.00017 -0.00150 2.13633 A38 1.83572 -0.00025 -0.00001 -0.00044 -0.00045 1.83527 A39 1.87485 0.00447 0.00150 -0.00220 -0.00070 1.87415 A40 1.91235 -0.00192 0.00196 0.00094 0.00290 1.91525 A41 1.89466 -0.00102 0.00034 0.00086 0.00120 1.89586 A42 1.92719 -0.00273 -0.00142 -0.00012 -0.00155 1.92564 A43 1.94275 0.00075 -0.00103 0.00071 -0.00032 1.94243 A44 1.91130 0.00048 -0.00120 -0.00017 -0.00139 1.90991 A45 1.89362 0.00186 0.00076 0.00034 0.00116 1.89477 A46 1.82911 -0.00013 0.00237 0.00069 0.00296 1.83207 A47 1.91952 -0.00046 -0.00059 -0.00051 -0.00108 1.91843 A48 2.02086 -0.00065 -0.00259 -0.00012 -0.00268 2.01818 A49 1.87338 -0.00094 -0.00103 -0.00031 -0.00136 1.87202 A50 1.92618 0.00037 0.00118 -0.00010 0.00109 1.92726 A51 1.91784 0.00310 0.00090 -0.00042 0.00052 1.91836 A52 1.85801 -0.00061 -0.00056 -0.00069 -0.00137 1.85664 A53 1.88789 -0.00050 -0.00147 -0.00062 -0.00205 1.88584 A54 1.95823 -0.00149 0.00113 0.00121 0.00240 1.96064 A55 1.90626 -0.00100 -0.00142 -0.00032 -0.00177 1.90449 A56 1.93394 0.00059 0.00138 0.00075 0.00214 1.93608 A57 1.95330 -0.00004 -0.00043 -0.00003 -0.00044 1.95286 A58 1.86499 -0.00122 -0.00020 -0.00040 -0.00058 1.86441 A59 1.94101 0.00024 0.00040 0.00021 0.00058 1.94159 A60 1.77872 0.00114 -0.00029 -0.00027 -0.00066 1.77806 A61 1.95314 -0.00053 0.00028 0.00034 0.00065 1.95379 A62 1.96539 0.00045 0.00016 0.00008 0.00029 1.96567 A63 1.77163 -0.00026 0.00131 -0.00027 0.00095 1.77257 A64 1.97599 -0.00016 -0.00095 -0.00032 -0.00123 1.97476 A65 1.91729 0.00032 0.00048 0.00055 0.00105 1.91834 A66 1.94980 -0.00057 -0.00006 0.00004 0.00002 1.94982 A67 1.94285 0.00075 -0.00002 -0.00012 -0.00012 1.94273 A68 1.90394 -0.00006 -0.00064 0.00010 -0.00055 1.90339 A69 1.98765 -0.00063 -0.00249 0.00197 -0.00051 1.98714 A70 2.10201 -0.00014 0.00015 -0.00145 -0.00130 2.10071 A71 2.19332 0.00077 0.00229 -0.00044 0.00184 2.19516 A72 2.25692 0.00068 0.00086 0.00061 0.00148 2.25840 A73 1.87017 -0.00028 -0.00041 -0.00044 -0.00084 1.86933 A74 2.15609 -0.00040 -0.00044 -0.00018 -0.00064 2.15546 A75 2.11528 0.00016 -0.00076 -0.00035 -0.00109 2.11419 A76 2.17937 -0.00002 0.00151 0.00042 0.00195 2.18132 A77 1.98853 -0.00015 -0.00075 -0.00007 -0.00086 1.98767 A78 1.91735 0.00027 -0.00013 0.00046 0.00033 1.91768 A79 2.27572 -0.00089 -0.00043 -0.00093 -0.00135 2.27437 A80 2.08987 0.00063 0.00053 0.00033 0.00083 2.09070 A81 1.97459 0.00051 0.00005 0.00025 0.00031 1.97491 A82 2.10656 -0.00030 0.00057 -0.00011 0.00045 2.10701 A83 2.20203 -0.00021 -0.00063 -0.00015 -0.00078 2.20125 D1 -1.87134 -0.00035 0.02063 0.01507 0.03569 -1.83564 D2 2.49493 -0.00040 0.01692 0.01309 0.03002 2.52496 D3 0.22132 -0.00109 0.01634 0.01367 0.03001 0.25132 D4 -3.13286 -0.00043 0.00254 0.00324 0.00578 -3.12708 D5 -1.25806 0.00056 0.00195 0.00257 0.00454 -1.25352 D6 1.00398 0.00103 0.00635 0.00376 0.01010 1.01408 D7 2.71259 -0.00004 -0.00169 -0.00809 -0.00978 2.70281 D8 0.81299 0.00016 -0.00340 -0.00979 -0.01317 0.79982 D9 -1.34909 -0.00017 -0.00468 -0.00959 -0.01428 -1.36337 D10 -2.62718 -0.00259 -0.00885 0.00639 -0.00246 -2.62964 D11 -0.79821 -0.00092 -0.00787 0.00797 0.00010 -0.79812 D12 1.45867 -0.00169 -0.00492 0.00974 0.00482 1.46349 D13 -3.06015 0.00051 0.00043 -0.00936 -0.00895 -3.06909 D14 1.37548 -0.00020 0.00099 -0.00879 -0.00780 1.36768 D15 -0.91806 0.00037 -0.00092 -0.01215 -0.01305 -0.93112 D16 1.09177 -0.00252 -0.03210 -0.04529 -0.07738 1.01439 D17 2.83573 0.00109 -0.03419 -0.04574 -0.07995 2.75579 D18 -1.13689 -0.00082 -0.03485 -0.04501 -0.07985 -1.21674 D19 -1.29933 -0.00067 -0.01160 -0.00450 -0.01611 -1.31544 D20 3.12013 0.00002 -0.00973 -0.00082 -0.01055 3.10958 D21 0.93305 0.00011 -0.01300 -0.00339 -0.01640 0.91665 D22 0.78703 0.00053 -0.00027 0.00233 0.00206 0.78909 D23 2.65593 0.00086 -0.00040 0.00507 0.00467 2.66060 D24 -1.32422 0.00007 -0.00040 0.00194 0.00155 -1.32267 D25 -1.96340 0.00051 0.02832 0.04990 0.07821 -1.88519 D26 2.44308 0.00024 0.03064 0.04973 0.08038 2.52346 D27 0.12062 0.00054 0.03210 0.05245 0.08456 0.20517 D28 2.92778 -0.00418 -0.02235 -0.01979 -0.04215 2.88564 D29 0.83381 -0.00245 -0.02264 -0.01888 -0.04151 0.79230 D30 -1.25276 -0.00129 -0.02253 -0.01973 -0.04226 -1.29502 D31 -1.16977 0.00042 -0.00379 -0.00053 -0.00437 -1.17414 D32 -3.10284 -0.00024 -0.00313 0.00002 -0.00306 -3.10590 D33 1.02902 -0.00013 -0.00345 0.00006 -0.00339 1.02563 D34 -2.58338 -0.00073 0.01957 0.00717 0.02674 -2.55664 D35 -0.41476 -0.00055 0.01829 0.00762 0.02593 -0.38883 D36 1.65555 -0.00042 0.02070 0.00763 0.02831 1.68387 D37 2.12827 0.00015 -0.01697 -0.00875 -0.02573 2.10254 D38 0.00386 0.00055 -0.01849 -0.00956 -0.02809 -0.02423 D39 -2.07531 0.00044 -0.01905 -0.00975 -0.02880 -2.10411 D40 0.64864 0.00010 0.03292 -0.01670 0.01606 0.66470 D41 -2.51361 0.00011 0.03025 -0.01241 0.01769 -2.49593 D42 2.93978 0.00091 -0.00316 0.03045 0.02745 2.96722 D43 -0.22248 0.00092 -0.00583 0.03474 0.02907 -0.19340 D44 0.49066 0.00039 -0.00039 -0.00108 -0.00151 0.48915 D45 -1.55900 -0.00038 -0.00233 -0.00213 -0.00443 -1.56343 D46 2.56426 0.00033 -0.00125 -0.00167 -0.00292 2.56134 D47 -2.74294 0.00030 -0.00617 -0.00709 -0.01330 -2.75624 D48 1.49058 -0.00047 -0.00812 -0.00814 -0.01621 1.47436 D49 -0.66934 0.00024 -0.00703 -0.00768 -0.01471 -0.68405 D50 -0.08751 -0.00017 -0.00160 -0.00684 -0.00844 -0.09595 D51 3.05625 -0.00014 -0.00467 -0.00518 -0.00986 3.04639 D52 3.13165 0.00007 0.00333 -0.00175 0.00158 3.13323 D53 -0.00778 0.00010 0.00026 -0.00010 0.00017 -0.00761 D54 -3.05610 -0.00027 0.00502 0.00359 0.00861 -3.04749 D55 0.08855 -0.00011 0.00682 0.00539 0.01221 0.10076 D56 0.01250 -0.00014 0.00044 -0.00118 -0.00074 0.01176 D57 -3.12604 0.00002 0.00224 0.00062 0.00286 -3.12318 D58 3.02314 0.00004 -0.00133 0.00696 0.00562 3.02876 D59 -0.09652 0.00004 0.00153 0.00242 0.00394 -0.09259 D60 0.37932 -0.00000 -0.00095 0.00577 0.00481 0.38413 D61 -2.74034 0.00000 0.00191 0.00123 0.00313 -2.73721 D62 -3.08162 0.00007 -0.00425 0.00076 -0.00349 -3.08512 D63 0.05749 0.00004 -0.00072 -0.00113 -0.00187 0.05562 D64 -0.43000 0.00004 -0.00536 0.00187 -0.00350 -0.43350 D65 2.70911 0.00001 -0.00184 -0.00003 -0.00188 2.70723 D66 -3.02617 -0.00011 0.00652 -0.00386 0.00266 -3.02351 D67 0.09216 -0.00012 0.00346 0.00100 0.00446 0.09662 D68 3.10449 0.00016 -0.00901 -0.00460 -0.01360 3.09089 D69 -0.04106 0.00009 -0.00843 -0.00524 -0.01366 -0.05471 D70 0.00617 -0.00006 0.00108 -0.00193 -0.00085 0.00532 D71 -3.11088 0.00005 0.00244 0.00490 0.00733 -3.10355 D72 -0.01158 0.00012 -0.00093 0.00192 0.00098 -0.01059 D73 3.12676 -0.00005 -0.00284 0.00000 -0.00284 3.12392 D74 0.95333 0.00152 0.00656 0.00972 0.01632 0.96966 D75 3.01676 0.00186 0.00715 0.00935 0.01646 3.03322 D76 -1.11498 0.00088 0.00868 0.01091 0.01958 -1.09540 D77 3.03784 0.00034 0.00903 0.00945 0.01852 3.05636 D78 -1.18192 0.00068 0.00962 0.00908 0.01866 -1.16325 D79 0.96953 -0.00030 0.01115 0.01064 0.02178 0.99131 D80 -1.11861 -0.00042 0.00580 0.00963 0.01548 -1.10313 D81 0.94482 -0.00008 0.00640 0.00926 0.01562 0.96044 D82 3.09627 -0.00106 0.00792 0.01082 0.01873 3.11500 D83 0.65383 0.00032 -0.01042 -0.00251 -0.01295 0.64088 D84 2.74611 -0.00060 -0.01014 -0.00278 -0.01294 2.73317 D85 -1.40392 -0.00055 -0.01127 -0.00247 -0.01374 -1.41766 D86 2.73909 0.00219 -0.00929 -0.00167 -0.01097 2.72812 D87 -1.45181 0.00127 -0.00901 -0.00194 -0.01096 -1.46277 D88 0.68135 0.00132 -0.01014 -0.00163 -0.01176 0.66958 D89 -1.41197 0.00075 -0.01164 -0.00225 -0.01390 -1.42587 D90 0.68031 -0.00017 -0.01137 -0.00252 -0.01388 0.66642 D91 2.81346 -0.00011 -0.01250 -0.00221 -0.01469 2.79878 D92 -1.58157 0.00073 0.01164 0.00824 0.01989 -1.56168 D93 0.40546 -0.00009 0.01108 0.00762 0.01869 0.42415 D94 2.50947 0.00086 0.01124 0.00772 0.01895 2.52842 D95 2.60309 -0.00182 0.01026 0.00849 0.01875 2.62184 D96 -1.69307 -0.00264 0.00969 0.00787 0.01755 -1.67552 D97 0.41095 -0.00169 0.00985 0.00797 0.01781 0.42876 D98 0.46728 0.00009 0.01029 0.00750 0.01778 0.48506 D99 2.45431 -0.00073 0.00973 0.00688 0.01658 2.47088 D100 -1.72486 0.00022 0.00988 0.00698 0.01684 -1.70802 D101 1.42361 -0.00048 -0.00115 -0.00347 -0.00461 1.41900 D102 -0.68713 0.00013 -0.00077 -0.00295 -0.00372 -0.69085 D103 -2.82038 0.00008 0.00011 -0.00303 -0.00294 -2.82331 D104 -0.62801 -0.00046 -0.00045 -0.00316 -0.00359 -0.63160 D105 -2.73875 0.00015 -0.00008 -0.00264 -0.00270 -2.74145 D106 1.41119 0.00009 0.00080 -0.00272 -0.00192 1.40928 D107 -2.72345 -0.00075 -0.00069 -0.00343 -0.00410 -2.72755 D108 1.44900 -0.00014 -0.00031 -0.00292 -0.00321 1.44578 D109 -0.68425 -0.00019 0.00057 -0.00299 -0.00243 -0.68668 D110 0.00134 -0.00003 -0.00083 0.00125 0.00041 0.00175 D111 3.12141 -0.00015 -0.00204 -0.00476 -0.00681 3.11459 D112 -3.13824 -0.00001 -0.00369 0.00278 -0.00091 -3.13915 D113 -0.01818 -0.00013 -0.00490 -0.00323 -0.00813 -0.02631 D114 -0.02476 -0.00013 0.00821 -0.00187 0.00634 -0.01842 D115 -3.13977 -0.00001 0.00969 0.00552 0.01521 -3.12455 D116 3.12096 -0.00007 0.00761 -0.00120 0.00641 3.12737 D117 0.00595 0.00006 0.00909 0.00619 0.01528 0.02123 Item Value Threshold Converged? Maximum Force 0.004678 0.002500 NO RMS Force 0.001026 0.001667 YES Maximum Displacement 0.134450 0.010000 NO RMS Displacement 0.028116 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.862225 0.000000 3 P 2.764726 5.240196 0.000000 4 O 1.601349 1.661479 4.092631 0.000000 5 O 1.629217 3.745773 1.661217 2.553321 0.000000 6 O 3.916282 1.596345 6.474381 2.424301 4.905964 7 O 1.581831 3.985026 3.273437 2.475298 2.563087 8 O 3.128630 1.609197 5.575994 2.575369 4.382954 9 O 3.276574 5.345692 1.584694 4.614884 2.550986 10 O 4.058601 6.168437 1.589432 5.087677 2.550696 11 O 8.684059 6.255936 11.140045 7.120385 9.501049 12 O 6.214863 4.332030 8.859738 4.801362 7.321750 13 O 1.497267 3.130703 3.152464 2.602783 2.554078 14 O 3.614616 1.470265 5.388230 2.638343 3.939450 15 O 3.088334 5.903539 1.486245 4.535549 2.560353 16 O 8.655636 8.287455 11.105477 8.305460 10.253526 17 N 4.169019 4.120542 6.687915 4.022015 5.797344 18 N 7.584424 6.037290 10.319190 6.442859 8.936281 19 N 5.507295 4.398208 8.244245 4.668443 7.016192 20 N 6.423155 6.126317 8.911316 6.131095 8.039276 21 N 8.972081 7.838921 11.659964 8.095565 10.451238 22 C 5.280456 2.635153 7.800197 3.827877 6.234847 23 C 7.502144 5.592314 10.195340 6.152743 8.689470 24 C 6.257005 3.897869 8.790664 4.723156 7.181059 25 C 7.699514 5.172980 10.241084 6.191131 8.637484 26 C 8.075599 5.761306 10.758546 6.687777 9.225615 27 C 5.348462 4.849380 7.956532 4.910257 6.953818 28 C 6.809649 5.585155 9.540592 5.883289 8.280342 29 C 7.647108 7.116452 10.191402 7.186076 9.239803 30 C 7.773889 6.815978 10.444731 7.021029 9.303132 31 C 8.835001 7.412856 11.554955 7.765540 10.221333 32 H 2.130310 4.834301 2.808254 3.321332 2.620364 33 H 2.741975 2.160082 4.926811 2.721237 3.949184 34 H 4.578962 6.826194 2.146674 5.596329 3.125171 35 H 2.817473 4.720868 2.133109 4.144727 2.588994 36 H 8.661155 6.204314 10.981231 7.068991 9.324900 37 H 3.698911 3.257837 6.289917 3.432366 5.297602 38 H 4.519298 4.859680 6.792208 4.690097 6.128309 39 H 4.841127 3.589654 7.594395 3.823012 6.262672 40 H 5.612084 2.793348 7.919383 4.174674 6.347735 41 H 5.554731 2.988760 8.153158 4.280163 6.682270 42 H 8.219511 6.398050 10.849227 6.832818 9.321670 43 H 6.293079 4.073333 8.656300 4.701257 7.008879 44 H 7.897834 5.179803 10.367693 6.423814 8.781727 45 H 9.165151 6.838075 11.848095 7.773107 10.309869 46 H 7.819034 5.496432 10.525773 6.542765 9.058162 47 H 9.692778 8.144421 12.402659 8.534955 11.015847 6 7 8 9 10 6 O 0.000000 7 O 4.577036 0.000000 8 O 2.506823 4.160317 0.000000 9 O 6.791017 4.179388 5.381615 0.000000 10 O 7.386347 4.586953 6.766164 2.472743 0.000000 11 O 4.825463 9.085002 6.936243 11.535276 11.827663 12 O 2.754923 6.332026 4.778183 9.346674 9.803487 13 O 4.422130 2.658396 2.711084 2.917549 4.570937 14 O 2.638541 4.976768 2.633934 5.323619 6.014368 15 O 6.939455 2.850781 6.079288 2.650932 2.630815 16 O 7.540381 8.094349 7.408098 11.348882 12.571584 17 N 4.037235 4.021516 3.129549 6.820882 8.152185 18 N 4.640684 7.443165 5.929788 10.735547 11.461344 19 N 3.464316 5.408601 3.897176 8.533101 9.534862 20 N 5.593701 6.014437 5.184098 9.099072 10.381443 21 N 6.613465 8.592519 7.413958 12.048664 12.938394 22 C 1.444872 5.995965 3.226035 7.980188 8.665091 23 C 4.057756 7.551726 5.806624 10.631311 11.191976 24 C 2.392214 6.697469 4.584900 9.167042 9.599742 25 C 3.789620 8.189192 5.666000 10.513235 11.042433 26 C 4.346530 8.389495 5.898155 11.011320 11.724333 27 C 4.315387 5.101323 4.001530 8.164295 9.375359 28 C 4.423952 6.603728 5.197046 9.890364 10.798423 29 C 6.327476 7.180189 6.305716 10.449780 11.623256 30 C 5.753452 7.409037 6.253292 10.778294 11.777068 31 C 6.034444 8.568642 7.215039 11.987674 12.732193 32 H 5.535197 0.990603 4.969539 3.853969 4.122849 33 H 3.357573 3.895203 0.986875 4.562446 6.182484 34 H 7.927802 4.810814 7.467879 3.274370 0.972796 35 H 6.185904 3.862852 4.547676 0.985306 3.306261 36 H 4.874094 9.147716 7.066818 11.392736 11.549715 37 H 3.367006 3.937610 2.129682 6.302589 7.705197 38 H 4.972323 4.299732 3.701055 6.812764 8.326254 39 H 2.536570 4.831462 3.402679 7.963133 8.799565 40 H 2.087423 6.535003 3.573920 8.005383 8.640475 41 H 2.073365 6.264905 2.999214 8.184981 9.149776 42 H 4.815606 8.170118 6.767368 11.395966 11.772127 43 H 2.649921 6.717361 5.081528 9.159355 9.312847 44 H 4.029423 8.575419 5.611725 10.493031 11.136769 45 H 5.425955 9.449360 6.954617 12.099437 12.802259 46 H 4.257460 8.208604 5.358212 10.642644 11.576372 47 H 6.684558 9.442682 8.070898 12.874515 13.517557 11 12 13 14 15 11 O 0.000000 12 O 3.125858 0.000000 13 O 9.232548 6.804516 0.000000 14 O 6.612036 5.306345 3.776760 0.000000 15 O 11.588980 9.044696 3.570814 6.361058 0.000000 16 O 8.891886 6.435799 8.586660 9.685163 10.596068 17 N 7.707086 4.793015 3.983129 5.523791 6.465567 18 N 4.343278 2.337181 7.955613 7.192794 10.272546 19 N 5.718168 2.857949 5.673892 5.761831 8.157573 20 N 7.978395 5.186107 6.299715 7.535380 8.519767 21 N 6.383088 4.554888 9.203999 9.107627 11.392392 22 C 3.742957 2.422824 5.591159 3.232749 8.337729 23 C 2.921739 1.427799 7.978425 6.548415 10.321958 24 C 2.461734 1.435441 6.789468 4.522601 9.207637 25 C 1.419660 2.391442 8.092894 5.624589 10.699302 26 C 2.367296 2.351370 8.367102 6.486149 11.054019 27 C 7.104694 4.218808 5.305188 6.266119 7.709556 28 C 5.407819 2.861209 7.046274 6.881563 9.404574 29 C 7.836279 5.279037 7.632444 8.509962 9.782687 30 C 6.519504 4.177597 7.922844 8.149853 10.165443 31 C 5.154786 3.652324 9.180433 8.582110 11.409887 32 H 10.052241 7.309560 3.015193 5.693996 2.020274 33 H 7.907447 5.701100 1.921155 2.939849 5.451044 34 H 12.284287 10.206255 5.246328 6.763037 2.675822 35 H 10.966323 8.730262 2.090144 4.818695 2.994617 36 H 0.970194 3.619060 9.267065 6.371621 11.520135 37 H 7.330833 4.591874 3.390526 4.605821 6.291543 38 H 8.685349 5.791429 4.103382 6.198028 6.457252 39 H 5.262544 2.265342 5.185759 4.952210 7.600802 40 H 3.915338 3.371308 5.870034 2.848630 8.633437 41 H 4.152607 2.725631 5.611009 3.704632 8.637274 42 H 2.783817 2.075528 8.827181 7.298876 10.942242 43 H 2.550496 2.058906 7.015729 4.520994 9.115948 44 H 2.087274 3.291489 8.145347 5.408472 10.949013 45 H 2.497558 3.301143 9.448128 7.507698 12.133875 46 H 3.313383 2.777558 7.921921 6.260023 10.829014 47 H 4.964785 4.094960 10.102306 9.230071 12.291069 16 17 18 19 20 16 O 0.000000 17 N 4.625509 0.000000 18 N 4.600193 4.810018 0.000000 19 N 4.089292 2.335184 2.489480 0.000000 20 N 2.300433 2.329140 4.089874 2.392321 0.000000 21 N 3.062998 5.466690 2.253445 3.580731 3.765747 22 C 7.684760 4.784078 4.268492 3.680497 5.954555 23 C 6.020496 5.441713 1.450838 3.181514 5.243404 24 C 7.628041 5.481465 3.534567 3.832076 6.220336 25 C 8.014292 6.521908 3.692315 4.635044 6.908445 26 C 6.773063 6.072105 2.527869 3.933683 5.971567 27 C 3.474803 1.391743 3.665477 1.394939 1.292229 28 C 3.598435 3.572465 1.374850 1.378783 2.730566 29 C 1.218343 3.652622 3.607126 2.871903 1.420537 30 C 2.385849 4.107631 2.214794 2.428847 2.421512 31 C 4.271015 5.750565 1.395741 3.552056 4.494802 32 H 8.746667 4.778795 8.379590 6.322174 6.717441 33 H 7.827097 3.352884 6.789394 4.607451 5.552328 34 H 12.888991 8.604089 11.840856 9.966090 10.760624 35 H 10.550034 6.005540 10.019413 7.763220 8.286969 36 H 9.694956 8.148235 5.163567 6.310771 8.640571 37 H 5.432882 1.016818 4.977594 2.529968 3.148528 38 H 4.616025 1.014643 5.632028 3.208453 2.425583 39 H 5.042034 2.532259 2.778857 1.014398 3.261545 40 H 8.726159 5.665148 5.269966 4.745040 6.966056 41 H 7.052314 4.345930 3.991859 3.231852 5.352302 42 H 6.586940 6.345883 2.061889 4.095779 6.040743 43 H 8.458201 6.140446 4.320817 4.641200 7.024521 44 H 8.602893 6.874200 4.534236 5.187099 7.403206 45 H 7.165133 7.021260 3.025861 4.819718 6.671264 46 H 6.314040 5.525001 2.662824 3.535948 5.418898 47 H 5.191240 6.791564 2.159648 4.544356 5.573705 21 22 23 24 25 21 N 0.000000 22 C 6.363529 0.000000 23 C 3.634036 3.433687 0.000000 24 C 5.777492 1.523202 2.349846 0.000000 25 C 5.812191 2.553148 2.373028 1.550328 0.000000 26 C 4.439251 3.260503 1.535483 2.389894 1.527553 27 C 4.086538 4.760692 4.546844 5.141068 5.981682 28 C 2.261253 4.342605 2.559478 4.052068 4.513662 29 C 2.588843 6.477100 4.973239 6.448058 6.909796 30 C 1.384094 5.693464 3.638940 5.395246 5.708871 31 C 1.303521 5.629385 2.527933 4.818691 4.724718 32 H 9.434935 6.958254 8.523541 7.673713 9.171873 33 H 8.143868 4.182939 6.745614 5.541581 6.647829 34 H 13.271721 9.251945 11.596141 10.083153 11.562425 35 H 11.289464 7.329690 9.964698 8.572242 9.876125 36 H 7.270135 3.846213 3.716661 2.690189 1.961947 37 H 5.954778 4.103130 5.369482 5.024584 6.079896 38 H 5.994785 5.721690 6.371906 6.477512 7.476614 39 H 4.311901 2.945837 3.028591 3.136558 4.203158 40 H 7.382289 1.095676 4.310768 2.163418 2.856479 41 H 5.899159 1.095506 3.416468 2.175358 2.778756 42 H 3.929461 4.239304 1.096558 2.911427 2.792655 43 H 6.566802 2.148825 3.075224 1.096786 2.195738 44 H 6.566269 2.619935 3.345201 2.210800 1.099862 45 H 4.578420 4.297885 2.206324 3.351211 2.181714 46 H 4.345107 3.164442 2.168342 2.807519 2.178955 47 H 2.129567 6.153215 2.799739 5.144183 4.814816 26 27 28 29 30 26 C 0.000000 27 C 5.256309 0.000000 28 C 3.461902 2.331945 0.000000 29 C 5.749400 2.378052 2.463356 0.000000 30 C 4.474677 2.720081 1.378499 1.468503 0.000000 31 C 3.382598 4.454077 2.193816 3.578787 2.134972 32 H 9.378725 5.903866 7.506229 7.907678 8.238219 33 H 6.875232 4.458321 5.954092 6.791402 6.915128 34 H 12.227340 9.793906 11.188934 11.970551 12.133602 35 H 10.298915 7.358990 9.134258 9.650839 10.001649 36 H 3.224635 7.681343 6.150101 8.603332 7.329516 37 H 5.809958 2.052981 3.882070 4.396318 4.646101 38 H 6.968145 1.996743 4.322910 3.845193 4.611068 39 H 3.827443 2.097430 2.069349 3.829888 3.298271 40 H 3.884457 5.763484 5.410454 7.524880 6.749192 41 H 3.047317 4.231101 3.903665 5.873404 5.168402 42 H 2.176071 5.424895 3.334598 5.626767 4.225175 43 H 3.282521 5.911821 4.888664 7.279138 6.226460 44 H 2.199036 6.448856 5.208860 7.499442 6.389393 45 H 1.091869 6.100065 4.123858 6.254643 4.909615 46 H 1.094895 4.731164 3.213711 5.292367 4.176316 47 H 3.507801 5.518769 3.223313 4.607388 3.192495 31 32 33 34 35 31 C 0.000000 32 H 9.467806 0.000000 33 H 8.041385 4.566337 0.000000 34 H 13.077211 4.229806 6.919659 0.000000 35 H 11.260068 3.708527 3.675071 4.103501 0.000000 36 H 6.052541 10.092254 8.009111 12.005879 10.881856 37 H 6.067193 4.750529 2.422004 8.245551 5.450401 38 H 6.447468 4.898964 3.691942 8.771843 5.977580 39 H 4.039354 5.791683 4.176376 9.228571 7.247301 40 H 6.599825 7.454025 4.448710 9.281206 7.399090 41 H 5.294585 7.225905 3.976931 9.777003 7.437306 42 H 2.685315 9.122039 7.699258 12.115966 10.781774 43 H 5.557472 7.657701 5.977611 9.743574 8.665468 44 H 5.556268 9.547697 6.571112 11.729126 9.836221 45 H 3.462594 10.436874 7.928559 13.298545 11.382098 46 H 3.539675 9.190150 6.309731 12.132968 9.868076 47 H 1.082612 10.350374 8.936294 13.848803 12.168462 36 37 38 39 40 36 H 0.000000 37 H 7.696200 0.000000 38 H 9.139873 1.700138 0.000000 39 H 5.735841 2.471128 3.528487 0.000000 40 H 3.791452 4.881040 6.555517 4.017493 0.000000 41 H 4.439856 3.656494 5.221191 2.752599 1.788637 42 H 3.577962 6.333782 7.277084 3.909235 5.026016 43 H 2.437001 5.681574 7.147603 3.827475 2.466807 44 H 2.337784 6.306372 7.785584 4.774453 2.563887 45 H 3.435389 6.812058 7.882400 4.823491 4.815625 46 H 4.078403 5.221873 6.351891 3.587777 3.811897 47 H 5.887200 7.062758 7.514796 4.921296 7.046607 41 42 43 44 45 41 H 0.000000 42 H 4.390394 0.000000 43 H 3.070843 3.326082 0.000000 44 H 2.713028 3.857811 2.813074 0.000000 45 H 4.070554 2.439664 4.110754 2.710588 0.000000 46 H 2.592376 3.058972 3.852932 2.446464 1.780901 47 H 5.904285 2.578800 5.789735 5.677978 3.285791 46 47 46 H 0.000000 47 H 3.892336 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.135483 0.328541 -0.201019 2 15 0 -1.182373 -1.508684 0.800130 3 15 0 -5.882769 0.408016 -0.500717 4 8 0 -1.948659 -0.718593 -0.444489 5 8 0 -4.482991 -0.475866 -0.638627 6 8 0 0.224507 -1.666036 0.062400 7 8 0 -2.876605 1.393572 -1.341580 8 8 0 -0.895597 -0.347061 1.876190 9 8 0 -6.158155 0.427968 1.059738 10 8 0 -7.000852 -0.589824 -1.030340 11 8 0 4.260106 -4.193627 -0.718827 12 8 0 2.763631 -1.462382 -0.986876 13 8 0 -3.267350 0.789131 1.217529 14 8 0 -1.869618 -2.719014 1.273918 15 8 0 -5.709178 1.693717 -1.225813 16 8 0 4.353653 4.638613 0.305096 17 7 0 0.396950 2.297160 0.812473 18 7 0 4.431516 0.146105 -0.681354 19 7 0 2.303351 1.102429 0.186902 20 7 0 2.415270 3.447621 0.645979 21 7 0 5.662680 2.032856 -0.632150 22 6 0 1.295148 -2.400413 0.696494 23 6 0 4.167975 -1.274770 -0.810159 24 6 0 2.343359 -2.688693 -0.370413 25 6 0 3.619986 -3.341563 0.219080 26 6 0 4.531971 -2.131272 0.411159 27 6 0 1.764268 2.335016 0.555649 28 6 0 3.624182 1.152082 -0.205503 29 6 0 3.777040 3.566330 0.259434 30 6 0 4.383673 2.302130 -0.176797 31 6 0 5.658815 0.763356 -0.927991 32 1 0 -3.724241 1.854529 -1.565917 33 1 0 -1.740419 0.085235 2.146964 34 1 0 -7.337029 -0.319388 -1.902223 35 1 0 -5.325184 0.628319 1.546408 36 1 0 3.689345 -4.959656 -0.888261 37 1 0 0.054252 1.465737 1.287039 38 1 0 0.078370 3.164783 1.231089 39 1 0 1.705394 0.377266 -0.194660 40 1 0 0.906374 -3.337127 1.111135 41 1 0 1.708605 -1.787799 1.505129 42 1 0 4.706514 -1.626340 -1.698311 43 1 0 1.900570 -3.324844 -1.146422 44 1 0 3.413812 -3.869796 1.161501 45 1 0 5.585049 -2.418712 0.435296 46 1 0 4.287678 -1.591069 1.331646 47 1 0 6.490276 0.199552 -1.331532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2075389 0.0634683 0.0521028 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4097.6449614720 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66917509 A.U. after 11 cycles Convg = 0.7022D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007379207 RMS 0.000988124 Step number 54 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00330 0.00402 0.00566 0.00656 0.00785 Eigenvalues --- 0.01040 0.01254 0.01294 0.01335 0.01803 Eigenvalues --- 0.02013 0.02297 0.02331 0.02384 0.02643 Eigenvalues --- 0.02759 0.02869 0.03051 0.03108 0.03334 Eigenvalues --- 0.03639 0.03712 0.03808 0.04394 0.04756 Eigenvalues --- 0.04979 0.05141 0.05293 0.05508 0.05574 Eigenvalues --- 0.05675 0.05895 0.05985 0.06062 0.06478 Eigenvalues --- 0.06849 0.07350 0.07529 0.07743 0.08394 Eigenvalues --- 0.09167 0.11383 0.11617 0.11828 0.12130 Eigenvalues --- 0.13783 0.14258 0.14435 0.14649 0.15126 Eigenvalues --- 0.15372 0.15782 0.15984 0.16009 0.16065 Eigenvalues --- 0.16163 0.16269 0.16352 0.16860 0.17024 Eigenvalues --- 0.17611 0.17893 0.18229 0.18594 0.20480 Eigenvalues --- 0.20868 0.20890 0.21673 0.22191 0.23428 Eigenvalues --- 0.23723 0.23989 0.24335 0.24593 0.24989 Eigenvalues --- 0.24996 0.25100 0.25153 0.25774 0.26547 Eigenvalues --- 0.27518 0.27636 0.28463 0.30417 0.33910 Eigenvalues --- 0.34069 0.34273 0.34299 0.34306 0.34384 Eigenvalues --- 0.34490 0.36868 0.38237 0.38929 0.39574 Eigenvalues --- 0.40490 0.41453 0.42915 0.44069 0.45974 Eigenvalues --- 0.48262 0.49126 0.51082 0.51702 0.54394 Eigenvalues --- 0.55669 0.56334 0.58911 0.59936 0.61014 Eigenvalues --- 0.61404 0.62059 0.64240 0.66839 0.68721 Eigenvalues --- 0.74359 0.76870 0.77665 0.78700 0.80083 Eigenvalues --- 0.82993 0.86452 0.91982 0.93991 0.95615 Eigenvalues --- 0.97763 0.98168 0.99949 1.00333 1.02062 Eigenvalues --- 1.06070 1.18649 1.30282 3.40895 23.69510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.253 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.35783 0.15524 -0.99420 0.48113 Cosine: 0.802 > 0.710 Length: 1.744 GDIIS step was calculated using 4 of the last 54 vectors. Iteration 1 RMS(Cart)= 0.02072952 RMS(Int)= 0.00019926 Iteration 2 RMS(Cart)= 0.00035509 RMS(Int)= 0.00003684 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003684 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02611 -0.00080 -0.00203 -0.00017 -0.00220 3.02391 R2 3.07877 -0.00115 -0.00327 0.00095 -0.00232 3.07645 R3 2.98923 -0.00156 -0.00098 -0.00118 -0.00217 2.98706 R4 2.82943 -0.00047 0.00091 -0.00057 0.00034 2.82977 R5 3.13974 0.00089 0.00167 -0.00003 0.00163 3.14137 R6 3.01666 0.00096 -0.00064 0.00070 0.00006 3.01672 R7 3.04094 -0.00007 -0.00070 -0.00078 -0.00148 3.03946 R8 2.77840 -0.00016 0.00005 -0.00008 -0.00003 2.77837 R9 3.13925 -0.00083 0.00270 -0.00244 0.00026 3.13950 R10 2.99464 0.00177 -0.00030 0.00078 0.00048 2.99512 R11 3.00359 -0.00094 -0.00215 -0.00009 -0.00224 3.00135 R12 2.80860 -0.00021 -0.00033 -0.00003 -0.00036 2.80823 R13 2.73041 0.00269 0.00109 0.00046 0.00155 2.73196 R14 1.87197 -0.00117 -0.00089 -0.00049 -0.00138 1.87059 R15 1.86492 0.00047 0.00313 0.00038 0.00351 1.86844 R16 1.86196 -0.00087 -0.00134 -0.00101 -0.00235 1.85961 R17 1.83832 -0.00014 -0.00018 0.00005 -0.00013 1.83819 R18 2.68277 0.00015 0.00037 0.00016 0.00053 2.68329 R19 1.83340 0.00003 -0.00000 0.00006 0.00006 1.83346 R20 2.69815 0.00132 -0.00071 0.00025 -0.00047 2.69768 R21 2.71259 0.00069 0.00071 0.00018 0.00087 2.71346 R22 2.30233 0.00030 0.00009 0.00007 0.00017 2.30250 R23 2.63001 -0.00738 -0.00472 -0.00226 -0.00698 2.62303 R24 1.92151 -0.00178 -0.00203 -0.00019 -0.00222 1.91929 R25 1.91740 -0.00144 -0.00289 0.00022 -0.00267 1.91473 R26 2.74169 -0.00012 0.00052 -0.00001 0.00051 2.74219 R27 2.59809 -0.00057 -0.00012 -0.00068 -0.00082 2.59726 R28 2.63757 0.00025 -0.00054 0.00038 -0.00019 2.63738 R29 2.63605 0.00036 0.00050 0.00071 0.00121 2.63726 R30 2.60552 -0.00088 0.00064 -0.00035 0.00028 2.60580 R31 1.91693 -0.00007 0.00002 -0.00007 -0.00005 1.91688 R32 2.44196 0.00092 0.00039 0.00112 0.00151 2.44347 R33 2.68443 -0.00124 0.00009 -0.00067 -0.00056 2.68386 R34 2.61556 -0.00028 -0.00048 0.00008 -0.00036 2.61519 R35 2.46330 -0.00012 0.00013 0.00029 0.00042 2.46372 R36 2.87843 0.00062 0.00002 0.00023 0.00025 2.87868 R37 2.07053 -0.00013 -0.00002 -0.00015 -0.00017 2.07036 R38 2.07021 -0.00012 -0.00020 -0.00012 -0.00031 2.06989 R39 2.90164 -0.00014 0.00074 -0.00027 0.00048 2.90212 R40 2.07219 -0.00003 -0.00010 -0.00014 -0.00024 2.07196 R41 2.92970 -0.00010 -0.00200 -0.00030 -0.00230 2.92740 R42 2.07263 -0.00001 -0.00023 0.00010 -0.00012 2.07250 R43 2.88666 -0.00050 -0.00031 0.00036 0.00006 2.88672 R44 2.07844 -0.00001 -0.00003 -0.00002 -0.00005 2.07839 R45 2.06333 0.00002 0.00001 0.00006 0.00007 2.06341 R46 2.06905 -0.00001 0.00007 -0.00017 -0.00010 2.06896 R47 2.60499 0.00016 0.00026 -0.00034 -0.00008 2.60491 R48 2.77507 0.00010 0.00001 0.00015 0.00017 2.77523 R49 2.04584 -0.00002 0.00007 -0.00004 0.00003 2.04587 A1 1.82275 -0.00045 0.00092 -0.00031 0.00063 1.82337 A2 1.78171 0.00218 -0.00137 0.00042 -0.00095 1.78076 A3 1.99377 -0.00096 -0.00050 0.00010 -0.00039 1.99338 A4 1.84847 -0.00136 -0.00042 -0.00007 -0.00049 1.84798 A5 1.91083 0.00082 0.00207 0.00035 0.00246 1.91329 A6 2.08337 -0.00030 -0.00071 -0.00051 -0.00123 2.08215 A7 1.67816 0.00320 -0.00399 0.00062 -0.00336 1.67479 A8 1.81300 0.00003 -0.00124 0.00125 0.00002 1.81302 A9 2.00124 -0.00140 0.00185 -0.00117 0.00068 2.00192 A10 1.79581 0.00063 0.00275 0.00050 0.00325 1.79907 A11 2.07114 -0.00195 -0.00015 -0.00136 -0.00152 2.06963 A12 2.05111 0.00023 0.00004 0.00051 0.00054 2.05166 A13 1.80789 0.00086 -0.00088 0.00125 0.00039 1.80828 A14 1.80395 0.00051 0.00441 0.00071 0.00513 1.80908 A15 1.89796 -0.00105 -0.00216 -0.00011 -0.00226 1.89570 A16 1.78624 -0.00095 -0.00517 -0.00159 -0.00675 1.77948 A17 2.08267 0.00093 0.00540 -0.00060 0.00479 2.08746 A18 2.05181 -0.00017 -0.00148 0.00062 -0.00084 2.05097 A19 2.13990 0.00390 -0.00599 0.00220 -0.00380 2.13611 A20 1.99536 -0.00020 0.00494 0.00071 0.00565 2.00101 A21 2.09478 -0.00336 0.00386 -0.00201 0.00185 2.09663 A22 1.91405 -0.00041 0.00235 0.00034 0.00269 1.91674 A23 1.92530 -0.00041 -0.00510 0.00136 -0.00375 1.92155 A24 1.91986 0.00082 0.00480 0.00171 0.00651 1.92637 A25 1.94681 -0.00046 -0.00209 0.00037 -0.00172 1.94509 A26 1.90075 -0.00002 -0.00047 0.00005 -0.00042 1.90033 A27 1.92525 -0.00026 0.00129 0.00063 0.00174 1.92699 A28 2.02582 -0.00068 -0.00083 0.00341 0.00274 2.02855 A29 1.94051 -0.00029 -0.00538 0.00525 0.00004 1.94055 A30 1.98320 0.00057 0.00330 0.00310 0.00665 1.98985 A31 2.26614 0.00156 0.00270 -0.00113 0.00174 2.26788 A32 2.18602 -0.00134 -0.00272 0.00107 -0.00146 2.18457 A33 1.82753 -0.00023 0.00034 -0.00044 -0.00003 1.82750 A34 1.99723 -0.00042 -0.00042 0.00039 -0.00005 1.99718 A35 2.09821 0.00013 -0.00229 0.00085 -0.00145 2.09676 A36 2.07531 0.00037 0.00181 0.00130 0.00313 2.07844 A37 2.13633 -0.00042 -0.00155 0.00062 -0.00088 2.13545 A38 1.83527 -0.00016 -0.00026 -0.00010 -0.00036 1.83491 A39 1.87415 0.00335 -0.00183 0.00149 -0.00034 1.87381 A40 1.91525 -0.00155 0.00016 -0.00016 -0.00001 1.91524 A41 1.89586 -0.00081 -0.00101 -0.00203 -0.00304 1.89283 A42 1.92564 -0.00207 0.00148 -0.00035 0.00115 1.92679 A43 1.94243 0.00070 0.00023 0.00092 0.00117 1.94359 A44 1.90991 0.00040 0.00083 0.00009 0.00096 1.91087 A45 1.89477 0.00124 0.00092 -0.00025 0.00071 1.89548 A46 1.83207 0.00007 0.00165 0.00031 0.00189 1.83396 A47 1.91843 -0.00055 -0.00042 -0.00095 -0.00136 1.91707 A48 2.01818 -0.00069 -0.00110 -0.00187 -0.00295 2.01523 A49 1.87202 -0.00049 -0.00161 0.00095 -0.00067 1.87134 A50 1.92726 0.00044 0.00066 0.00172 0.00239 1.92965 A51 1.91836 0.00202 0.00077 0.00050 0.00129 1.91965 A52 1.85664 -0.00052 -0.00069 0.00004 -0.00072 1.85592 A53 1.88584 -0.00025 -0.00184 -0.00056 -0.00237 1.88346 A54 1.96064 -0.00055 0.00127 0.00085 0.00216 1.96280 A55 1.90449 -0.00095 -0.00179 -0.00079 -0.00260 1.90188 A56 1.93608 0.00030 0.00221 -0.00007 0.00215 1.93823 A57 1.95286 -0.00010 -0.00022 -0.00038 -0.00059 1.95227 A58 1.86441 -0.00094 -0.00056 0.00026 -0.00028 1.86413 A59 1.94159 0.00017 -0.00020 -0.00030 -0.00052 1.94107 A60 1.77806 0.00093 -0.00011 0.00057 0.00041 1.77847 A61 1.95379 -0.00037 0.00066 -0.00012 0.00056 1.95435 A62 1.96567 0.00035 0.00038 0.00005 0.00046 1.96613 A63 1.77257 -0.00032 0.00062 0.00101 0.00157 1.77414 A64 1.97476 -0.00003 -0.00074 -0.00020 -0.00090 1.97385 A65 1.91834 0.00021 0.00092 -0.00061 0.00032 1.91867 A66 1.94982 -0.00028 -0.00013 -0.00001 -0.00012 1.94970 A67 1.94273 0.00050 0.00027 -0.00012 0.00016 1.94288 A68 1.90339 -0.00007 -0.00081 -0.00005 -0.00087 1.90252 A69 1.98714 -0.00113 -0.00119 0.00020 -0.00100 1.98614 A70 2.10071 0.00062 -0.00068 0.00097 0.00028 2.10100 A71 2.19516 0.00051 0.00185 -0.00114 0.00072 2.19588 A72 2.25840 -0.00015 0.00150 -0.00120 0.00032 2.25872 A73 1.86933 0.00019 -0.00056 0.00078 0.00019 1.86952 A74 2.15546 -0.00004 -0.00094 0.00042 -0.00051 2.15495 A75 2.11419 0.00021 0.00045 0.00006 0.00049 2.11469 A76 2.18132 -0.00020 -0.00073 -0.00012 -0.00086 2.18046 A77 1.98767 -0.00001 0.00026 0.00006 0.00036 1.98803 A78 1.91768 0.00001 0.00041 -0.00029 0.00012 1.91780 A79 2.27437 -0.00040 -0.00150 0.00052 -0.00099 2.27337 A80 2.09070 0.00039 0.00103 -0.00022 0.00082 2.09152 A81 1.97491 0.00020 0.00005 0.00009 0.00010 1.97500 A82 2.10701 -0.00019 -0.00024 -0.00032 -0.00053 2.10648 A83 2.20125 -0.00000 0.00017 0.00023 0.00044 2.20168 D1 -1.83564 -0.00090 0.01308 0.00388 0.01696 -1.81868 D2 2.52496 -0.00006 0.01372 0.00391 0.01763 2.54258 D3 0.25132 -0.00073 0.01603 0.00416 0.02018 0.27151 D4 -3.12708 -0.00018 0.00419 0.00357 0.00776 -3.11932 D5 -1.25352 0.00156 0.00292 0.00389 0.00678 -1.24674 D6 1.01408 0.00078 0.00306 0.00344 0.00654 1.02061 D7 2.70281 0.00001 -0.00275 -0.00297 -0.00572 2.69709 D8 0.79982 0.00013 -0.00310 -0.00277 -0.00589 0.79393 D9 -1.36337 0.00041 -0.00512 -0.00282 -0.00791 -1.37128 D10 -2.62964 -0.00244 -0.01222 0.00387 -0.00835 -2.63800 D11 -0.79812 -0.00087 -0.01071 0.00480 -0.00591 -0.80402 D12 1.46349 -0.00151 -0.01034 0.00564 -0.00470 1.45879 D13 -3.06909 0.00114 0.00117 0.00246 0.00362 -3.06547 D14 1.36768 0.00013 0.00302 0.00091 0.00394 1.37162 D15 -0.93112 0.00077 0.00052 0.00081 0.00134 -0.92978 D16 1.01439 -0.00207 -0.02922 -0.01347 -0.04269 0.97169 D17 2.75579 0.00153 -0.03300 -0.01232 -0.04533 2.71046 D18 -1.21674 -0.00040 -0.03069 -0.01333 -0.04401 -1.26075 D19 -1.31544 -0.00047 -0.00106 -0.00473 -0.00579 -1.32123 D20 3.10958 0.00012 0.00335 -0.00364 -0.00029 3.10929 D21 0.91665 0.00058 0.00363 -0.00473 -0.00110 0.91555 D22 0.78909 0.00026 0.00002 0.01286 0.01287 0.80197 D23 2.66060 0.00076 0.00281 0.01350 0.01632 2.67692 D24 -1.32267 0.00036 0.00015 0.01238 0.01253 -1.31014 D25 -1.88519 0.00082 0.02497 0.01722 0.04218 -1.84301 D26 2.52346 0.00005 0.02618 0.01617 0.04238 2.56583 D27 0.20517 -0.00022 0.02468 0.01796 0.04262 0.24780 D28 2.88564 -0.00321 -0.01888 -0.00593 -0.02481 2.86082 D29 0.79230 -0.00183 -0.01969 -0.00631 -0.02599 0.76631 D30 -1.29502 -0.00090 -0.02020 -0.00511 -0.02532 -1.32033 D31 -1.17414 0.00036 -0.00351 0.00355 0.00001 -1.17413 D32 -3.10590 -0.00017 -0.00297 0.00291 -0.00004 -3.10593 D33 1.02563 -0.00008 -0.00296 0.00286 -0.00010 1.02553 D34 -2.55664 -0.00032 0.01495 0.00468 0.01963 -2.53701 D35 -0.38883 -0.00042 0.01510 0.00250 0.01761 -0.37122 D36 1.68387 -0.00014 0.01659 0.00422 0.02080 1.70466 D37 2.10254 0.00064 -0.01425 0.00066 -0.01360 2.08893 D38 -0.02423 0.00046 -0.01581 -0.00068 -0.01651 -0.04075 D39 -2.10411 0.00051 -0.01707 -0.00033 -0.01741 -2.12153 D40 0.66470 0.00037 0.01391 -0.00116 0.01282 0.67752 D41 -2.49593 0.00048 0.01270 0.00036 0.01314 -2.48279 D42 2.96722 0.00027 0.01348 0.01194 0.02534 2.99256 D43 -0.19340 0.00038 0.01228 0.01346 0.02566 -0.16775 D44 0.48915 0.00076 -0.00571 0.01047 0.00474 0.49389 D45 -1.56343 0.00023 -0.00778 0.01143 0.00369 -1.55975 D46 2.56134 0.00051 -0.00661 0.00973 0.00313 2.56447 D47 -2.75624 0.00062 0.00553 0.00310 0.00859 -2.74765 D48 1.47436 0.00008 0.00345 0.00406 0.00754 1.48190 D49 -0.68405 0.00036 0.00463 0.00237 0.00699 -0.67707 D50 -0.09595 0.00015 0.00939 -0.00456 0.00478 -0.09117 D51 3.04639 0.00005 0.00747 -0.00377 0.00364 3.05003 D52 3.13323 0.00035 0.00005 0.00157 0.00162 3.13485 D53 -0.00761 0.00025 -0.00187 0.00236 0.00048 -0.00713 D54 -3.04749 -0.00035 -0.00740 0.00268 -0.00480 -3.05229 D55 0.10076 -0.00010 -0.00837 0.00312 -0.00531 0.09545 D56 0.01176 -0.00035 0.00159 -0.00323 -0.00163 0.01013 D57 -3.12318 -0.00010 0.00062 -0.00279 -0.00214 -3.12532 D58 3.02876 0.00034 0.00488 0.00463 0.00950 3.03827 D59 -0.09259 0.00023 0.00618 0.00299 0.00917 -0.08341 D60 0.38413 0.00007 0.00615 -0.00093 0.00523 0.38936 D61 -2.73721 -0.00004 0.00746 -0.00258 0.00490 -2.73231 D62 -3.08512 -0.00013 -0.00471 -0.00155 -0.00624 -3.09135 D63 0.05562 -0.00002 -0.00251 -0.00245 -0.00493 0.05069 D64 -0.43350 0.00007 -0.00720 0.00380 -0.00339 -0.43690 D65 2.70723 0.00019 -0.00501 0.00290 -0.00209 2.70515 D66 -3.02351 -0.00038 -0.00366 -0.00253 -0.00619 -3.02971 D67 0.09662 -0.00028 -0.00505 -0.00080 -0.00585 0.09077 D68 3.09089 0.00034 0.00206 -0.00174 0.00033 3.09122 D69 -0.05471 0.00010 -0.00000 -0.00183 -0.00183 -0.05654 D70 0.00532 -0.00013 -0.00064 -0.00102 -0.00167 0.00365 D71 -3.10355 -0.00014 0.00160 -0.00130 0.00028 -3.10327 D72 -0.01059 0.00030 -0.00060 0.00264 0.00204 -0.00855 D73 3.12392 0.00003 0.00044 0.00217 0.00258 3.12649 D74 0.96966 0.00113 0.00559 -0.01299 -0.00738 0.96228 D75 3.03322 0.00147 0.00604 -0.01207 -0.00606 3.02717 D76 -1.09540 0.00080 0.00845 -0.01214 -0.00370 -1.09910 D77 3.05636 0.00010 0.00551 -0.01248 -0.00694 3.04943 D78 -1.16325 0.00044 0.00595 -0.01156 -0.00562 -1.16887 D79 0.99131 -0.00023 0.00837 -0.01163 -0.00326 0.98804 D80 -1.10313 -0.00035 0.00782 -0.01198 -0.00414 -1.10727 D81 0.96044 -0.00000 0.00826 -0.01106 -0.00282 0.95762 D82 3.11500 -0.00068 0.01068 -0.01113 -0.00046 3.11454 D83 0.64088 0.00012 -0.00817 -0.00335 -0.01153 0.62935 D84 2.73317 -0.00042 -0.00830 -0.00284 -0.01115 2.72202 D85 -1.41766 -0.00037 -0.00918 -0.00348 -0.01266 -1.43032 D86 2.72812 0.00132 -0.00650 -0.00453 -0.01104 2.71709 D87 -1.46277 0.00077 -0.00663 -0.00402 -0.01065 -1.47342 D88 0.66958 0.00082 -0.00751 -0.00466 -0.01217 0.65742 D89 -1.42587 0.00051 -0.00894 -0.00328 -0.01221 -1.43808 D90 0.66642 -0.00004 -0.00907 -0.00276 -0.01183 0.65459 D91 2.79878 0.00001 -0.00995 -0.00340 -0.01334 2.78543 D92 -1.56168 0.00047 0.01087 -0.00194 0.00894 -1.55273 D93 0.42415 -0.00016 0.01008 -0.00148 0.00859 0.43274 D94 2.52842 0.00062 0.01079 -0.00114 0.00965 2.53808 D95 2.62184 -0.00136 0.00963 -0.00307 0.00657 2.62841 D96 -1.67552 -0.00199 0.00885 -0.00262 0.00622 -1.66930 D97 0.42876 -0.00121 0.00955 -0.00228 0.00728 0.43603 D98 0.48506 0.00003 0.00944 -0.00261 0.00682 0.49188 D99 2.47088 -0.00060 0.00866 -0.00216 0.00647 2.47736 D100 -1.70802 0.00018 0.00936 -0.00182 0.00753 -1.70049 D101 1.41900 -0.00026 -0.00179 0.00259 0.00080 1.41980 D102 -0.69085 0.00010 -0.00123 0.00223 0.00100 -0.68986 D103 -2.82331 0.00003 -0.00028 0.00238 0.00209 -2.82122 D104 -0.63160 -0.00019 -0.00128 0.00265 0.00139 -0.63021 D105 -2.74145 0.00017 -0.00072 0.00229 0.00158 -2.73987 D106 1.40928 0.00010 0.00023 0.00244 0.00268 1.41195 D107 -2.72755 -0.00048 -0.00219 0.00242 0.00025 -2.72730 D108 1.44578 -0.00012 -0.00162 0.00206 0.00045 1.44623 D109 -0.68668 -0.00019 -0.00068 0.00222 0.00154 -0.68514 D110 0.00175 -0.00008 0.00163 -0.00093 0.00071 0.00246 D111 3.11459 -0.00009 -0.00038 -0.00067 -0.00105 3.11355 D112 -3.13915 -0.00018 -0.00016 -0.00020 -0.00035 -3.13950 D113 -0.02631 -0.00018 -0.00217 0.00006 -0.00210 -0.02841 D114 -0.01842 -0.00010 -0.00112 0.00229 0.00119 -0.01723 D115 -3.12455 -0.00010 0.00133 0.00199 0.00331 -3.12124 D116 3.12737 0.00015 0.00101 0.00239 0.00344 3.13080 D117 0.02123 0.00015 0.00345 0.00209 0.00556 0.02680 Item Value Threshold Converged? Maximum Force 0.007379 0.002500 NO RMS Force 0.000988 0.001667 YES Maximum Displacement 0.098895 0.010000 NO RMS Displacement 0.020896 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.858997 0.000000 3 P 2.768838 5.233567 0.000000 4 O 1.600187 1.662344 4.094046 0.000000 5 O 1.627988 3.733173 1.661354 2.552052 0.000000 6 O 3.913500 1.596378 6.469943 2.421314 4.896910 7 O 1.580684 3.987243 3.272744 2.472556 2.560717 8 O 3.126843 1.608414 5.572328 2.575467 4.370507 9 O 3.286012 5.347394 1.584948 4.624386 2.551683 10 O 4.063074 6.157637 1.588246 5.090055 2.555043 11 O 8.678503 6.253718 11.122532 7.111839 9.479535 12 O 6.215367 4.334035 8.853824 4.791461 7.307592 13 O 1.497447 3.127569 3.164816 2.601614 2.555409 14 O 3.609443 1.470251 5.373219 2.639648 3.919491 15 O 3.091227 5.899675 1.486054 4.533470 2.558253 16 O 8.628028 8.260921 11.092811 8.262495 10.223987 17 N 4.162347 4.086057 6.699161 3.994442 5.789035 18 N 7.571387 6.024694 10.307932 6.416444 8.913593 19 N 5.494314 4.375024 8.239335 4.637599 6.996190 20 N 6.402032 6.098258 8.906779 6.093183 8.016842 21 N 8.950421 7.820579 11.644781 8.059823 10.422862 22 C 5.279813 2.637281 7.795553 3.826582 6.224644 23 C 7.497941 5.590263 10.187696 6.138038 8.672817 24 C 6.254101 3.895674 8.779333 4.716194 7.164198 25 C 7.698025 5.174049 10.231647 6.185678 8.622007 26 C 8.076191 5.764234 10.755740 6.679910 9.213556 27 C 5.332562 4.820255 7.955191 4.875940 6.934948 28 C 6.793630 5.565897 9.531007 5.851353 8.256878 29 C 7.622143 7.090247 10.180225 7.145157 9.212060 30 C 7.752264 6.793928 10.432351 6.983800 9.276010 31 C 8.817869 7.399104 11.540639 7.735392 10.195480 32 H 2.130617 4.834490 2.807174 3.318128 2.617787 33 H 2.711188 2.158118 4.905438 2.698971 3.917834 34 H 4.566562 6.792331 2.144395 5.572727 3.109510 35 H 2.838397 4.740340 2.136909 4.169626 2.600342 36 H 8.654084 6.200586 10.959211 7.061731 9.301077 37 H 3.722224 3.240503 6.323274 3.435301 5.313780 38 H 4.507268 4.829536 6.802134 4.659873 6.117324 39 H 4.826921 3.563642 7.584672 3.791478 6.239787 40 H 5.604043 2.786829 7.904873 4.171447 6.330223 41 H 5.560611 3.000298 8.159653 4.282567 6.680555 42 H 8.216320 6.399756 10.840545 6.821000 9.306132 43 H 6.281723 4.060904 8.631455 4.688503 6.981207 44 H 7.900511 5.185450 10.362975 6.424639 8.771224 45 H 9.165531 6.841403 11.844716 7.764790 10.297080 46 H 7.826253 5.505260 10.533132 6.540616 9.054428 47 H 9.676843 8.133512 12.387281 8.507337 10.990254 6 7 8 9 10 6 O 0.000000 7 O 4.581622 0.000000 8 O 2.509480 4.169928 0.000000 9 O 6.794140 4.183137 5.383127 0.000000 10 O 7.378656 4.588072 6.756758 2.465284 0.000000 11 O 4.826537 9.089927 6.950556 11.529128 11.797754 12 O 2.752587 6.342817 4.807081 9.354205 9.786754 13 O 4.416490 2.656597 2.703170 2.938141 4.581676 14 O 2.637372 4.972845 2.633676 5.320062 5.991803 15 O 6.937138 2.848486 6.083659 2.654691 2.628955 16 O 7.502656 8.073854 7.403495 11.349355 12.554474 17 N 3.997164 4.043046 3.102092 6.833247 8.158370 18 N 4.618170 7.440410 5.943148 10.737877 11.441523 19 N 3.427439 5.411241 3.899287 8.538400 9.522812 20 N 5.555378 6.006580 5.174444 9.103745 10.372558 21 N 6.584520 8.578536 7.420974 12.048307 12.916069 22 C 1.445690 6.003455 3.233780 7.984261 8.654169 23 C 4.049084 7.557201 5.829437 10.637438 11.174279 24 C 2.392670 6.705786 4.599173 9.165674 9.578649 25 C 3.789882 8.197400 5.682567 10.515245 11.022231 26 C 4.341588 8.398759 5.922118 11.022474 11.710993 27 C 4.275987 5.103427 3.990720 8.170448 9.368703 28 C 4.392255 6.599471 5.203850 9.893338 10.781407 29 C 6.289935 7.164579 6.301776 10.450918 11.607072 30 C 5.719688 7.397043 6.256021 10.779233 11.758208 31 C 6.011275 8.559851 7.226862 11.988130 12.709643 32 H 5.537847 0.989873 4.978629 3.856767 4.123147 33 H 3.352141 3.866651 0.988734 4.555634 6.160369 34 H 7.893244 4.795728 7.444275 3.277519 0.972729 35 H 6.206023 3.874499 4.562202 0.984063 3.304572 36 H 4.877866 9.151635 7.076452 11.380429 11.514969 37 H 3.343671 3.989656 2.110209 6.333856 7.731757 38 H 4.935542 4.307776 3.679066 6.826871 8.332178 39 H 2.498105 4.835164 3.403061 7.962296 8.782512 40 H 2.088061 6.535832 3.564100 7.996774 8.620296 41 H 2.071749 6.275801 3.018379 8.202720 9.150407 42 H 4.814479 8.175587 6.791987 11.400995 11.753576 43 H 2.649693 6.720142 5.084826 9.142212 9.277244 44 H 4.033545 8.586638 5.627544 10.499121 11.121731 45 H 5.421405 9.457957 6.979528 12.111058 12.787508 46 H 4.253922 8.223266 5.387193 10.664386 11.574123 47 H 6.665832 9.434454 8.084971 12.874379 13.493329 11 12 13 14 15 11 O 0.000000 12 O 3.119021 0.000000 13 O 9.230415 6.811014 0.000000 14 O 6.598721 5.297558 3.779151 0.000000 15 O 11.577586 9.044703 3.583458 6.348545 0.000000 16 O 8.893457 6.438456 8.562442 9.662955 10.591085 17 N 7.694396 4.801278 3.966182 5.491220 6.494701 18 N 4.346426 2.337792 7.947382 7.177175 10.267857 19 N 5.712272 2.865551 5.662641 5.738475 8.162838 20 N 7.975806 5.193783 6.278047 7.510991 8.526323 21 N 6.390015 4.554947 9.187615 9.089981 11.383157 22 C 3.745032 2.424400 5.589478 3.233040 8.337098 23 C 2.923981 1.427549 7.979532 6.539977 10.320074 24 C 2.460441 1.435899 6.788267 4.509560 9.202388 25 C 1.419938 2.390160 8.094342 5.618587 10.695753 26 C 2.367295 2.353080 8.372787 6.485565 11.057040 27 C 7.098523 4.227516 5.287221 6.239290 7.720807 28 C 5.406783 2.864963 7.034102 6.861671 9.403068 29 C 7.836802 5.283018 7.610253 8.487204 9.779985 30 C 6.521403 4.179922 7.905267 8.129209 10.160613 31 C 5.162662 3.650864 9.168767 8.566833 11.401223 32 H 10.053483 7.318578 3.018003 5.686706 2.018040 33 H 7.920995 5.716614 1.890321 2.954699 5.429891 34 H 12.220001 10.158229 5.249484 6.715865 2.676169 35 H 10.983036 8.758426 2.119495 4.836538 2.998384 36 H 0.970225 3.611658 9.262191 6.354270 11.504357 37 H 7.321497 4.610393 3.398722 4.587603 6.342874 38 H 8.675563 5.798868 4.084731 6.172171 6.483087 39 H 5.258015 2.276452 5.172439 4.923550 7.601262 40 H 3.923284 3.372805 5.858257 2.840942 8.623234 41 H 4.154585 2.730136 5.617779 3.721721 8.646768 42 H 2.796424 2.074252 8.828935 7.292947 10.937986 43 H 2.552604 2.057524 7.004748 4.490479 9.098449 44 H 2.087137 3.293078 8.150106 5.410441 10.949858 45 H 2.496945 3.300239 9.454611 7.507795 12.136322 46 H 3.313211 2.786027 7.934223 6.269417 10.842031 47 H 4.975715 4.091274 10.092141 9.216694 12.280618 16 17 18 19 20 16 O 0.000000 17 N 4.623601 0.000000 18 N 4.599515 4.807376 0.000000 19 N 4.089952 2.331866 2.489409 0.000000 20 N 2.300560 2.326772 4.090824 2.394042 0.000000 21 N 3.061094 5.463229 2.253616 3.580590 3.765352 22 C 7.657668 4.746192 4.252179 3.650063 5.924340 23 C 6.020862 5.441409 1.451107 3.183437 5.246193 24 C 7.619687 5.466220 3.530681 3.820743 6.210803 25 C 8.009637 6.503546 3.690359 4.624598 6.900087 26 C 6.772389 6.060475 2.525962 3.929072 5.968790 27 C 3.475240 1.388047 3.665915 1.395578 1.293030 28 C 3.598650 3.569546 1.374413 1.378932 2.732039 29 C 1.218432 3.649491 3.607196 2.872429 1.420240 30 C 2.385475 4.103955 2.214564 2.428611 2.421623 31 C 4.269577 5.747597 1.395639 3.551839 4.495055 32 H 8.734563 4.810356 8.378849 6.329788 6.719223 33 H 7.804844 3.306631 6.789741 4.594718 5.524836 34 H 12.857945 8.602792 11.794140 9.934513 10.740197 35 H 10.556330 6.021356 10.038114 7.780912 8.296746 36 H 9.694374 8.132575 5.165990 6.302450 8.635287 37 H 5.427923 1.015644 4.978132 2.531377 3.144154 38 H 4.611167 1.013231 5.628787 3.206111 2.420271 39 H 5.041795 2.529213 2.782259 1.014370 3.261935 40 H 8.696954 5.616630 5.256662 4.712033 6.930525 41 H 7.020107 4.302087 3.970505 3.196294 5.316501 42 H 6.584190 6.349343 2.061532 4.098885 6.043292 43 H 8.453609 6.126640 4.323439 4.632258 7.017425 44 H 8.594897 6.848330 4.530340 5.172798 7.389847 45 H 7.170275 7.012147 3.027663 4.818486 6.672884 46 H 6.308898 5.509753 2.656388 3.529384 5.412185 47 H 5.189822 6.788837 2.159250 4.544003 5.574030 21 22 23 24 25 21 N 0.000000 22 C 6.344092 0.000000 23 C 3.634143 3.429404 0.000000 24 C 5.773459 1.523333 2.351440 0.000000 25 C 5.812205 2.554089 2.374771 1.549112 0.000000 26 C 4.439827 3.257790 1.535736 2.389369 1.527587 27 C 4.086178 4.727711 4.549267 5.129574 5.969998 28 C 2.261159 4.317992 2.560372 4.043850 4.507352 29 C 2.588153 6.449367 4.974506 6.439459 6.904201 30 C 1.383901 5.668660 3.639481 5.387850 5.704468 31 C 1.303745 5.614294 2.527130 4.816502 4.725985 32 H 9.425175 6.963796 8.528592 7.679088 9.177687 33 H 8.135843 4.193171 6.758256 5.551070 6.666254 34 H 13.225739 9.213807 11.547922 10.031164 11.510932 35 H 11.302152 7.351986 9.990143 8.591644 9.899126 36 H 7.276125 3.849882 3.718999 2.688681 1.961935 37 H 5.951211 4.073252 5.374592 5.017110 6.064868 38 H 5.989252 5.689969 6.372051 6.464757 7.463129 39 H 4.313807 2.916171 3.034312 3.126858 4.194801 40 H 7.365412 1.095586 4.310175 2.164297 2.861604 41 H 5.873624 1.095341 3.409998 2.176182 2.780287 42 H 3.926111 4.243460 1.096434 2.921822 2.802774 43 H 6.569417 2.146979 3.081887 1.096721 2.196165 44 H 6.563913 2.623790 3.346789 2.210104 1.099836 45 H 4.584817 4.296044 2.205947 3.350222 2.181691 46 H 4.339286 3.162313 2.168761 2.808742 2.179059 47 H 2.130019 6.142294 2.797491 5.144190 4.818474 26 27 28 29 30 26 C 0.000000 27 C 5.250773 0.000000 28 C 3.458786 2.332571 0.000000 29 C 5.748117 2.377904 2.463981 0.000000 30 C 4.473030 2.719697 1.378459 1.468591 0.000000 31 C 3.382570 4.454124 2.193365 3.578455 2.134701 32 H 9.387600 5.914450 7.506274 7.900069 8.231924 33 H 6.898881 4.430370 5.946289 6.770198 6.902175 34 H 12.184190 9.774161 11.149451 11.938969 12.094274 35 H 10.329529 7.372342 9.150766 9.659407 10.013887 36 H 3.224532 7.672393 6.147447 8.601620 7.329785 37 H 5.800437 2.050430 3.881584 4.391400 4.642266 38 H 6.961791 1.992441 4.319527 3.839453 4.605707 39 H 3.825851 2.097144 2.071307 3.829781 3.299130 40 H 3.885498 5.724374 5.386244 7.494885 6.724616 41 H 3.044084 4.192132 3.873407 5.840114 5.137493 42 H 2.177931 5.428825 3.335004 5.626044 4.223730 43 H 3.284801 5.902409 4.885172 7.274246 6.224233 44 H 2.199372 6.431575 5.199631 7.490112 6.381811 45 H 1.091908 6.098116 4.124991 6.258760 4.913308 46 H 1.094844 4.722149 3.206665 5.286583 4.169324 47 H 3.507657 5.518894 3.222727 4.607168 3.192352 31 32 33 34 35 31 C 0.000000 32 H 9.461507 0.000000 33 H 8.039614 4.539510 0.000000 34 H 13.027700 4.218854 6.884085 0.000000 35 H 11.276146 3.716336 3.680165 4.106842 0.000000 36 H 6.059998 10.091337 8.018914 11.935984 10.893219 37 H 6.065598 4.808187 2.392838 8.264272 5.486616 38 H 6.443006 4.919839 3.650247 8.773433 5.992111 39 H 4.042271 5.798188 4.159438 9.189958 7.260790 40 H 6.588739 7.451847 4.449931 9.234432 7.408699 41 H 5.273644 7.236828 4.002514 9.752704 7.471531 42 H 2.681388 9.126022 7.711346 12.064370 10.806892 43 H 5.562844 7.655701 5.973489 9.675197 8.670631 44 H 5.555602 9.556671 6.596236 11.684260 9.862662 45 H 3.467489 10.445141 7.954621 13.253000 11.413630 46 H 3.533181 9.205780 6.342380 12.103753 9.907441 47 H 1.082627 10.343568 8.937659 13.795290 12.185271 36 37 38 39 40 36 H 0.000000 37 H 7.684540 0.000000 38 H 9.126722 1.701654 0.000000 39 H 5.728520 2.477690 3.524368 0.000000 40 H 3.801256 4.837196 6.513157 3.985192 0.000000 41 H 4.443502 3.618110 5.187167 2.720838 1.789033 42 H 3.592031 6.343744 7.278476 3.917769 5.036035 43 H 2.437437 5.675823 7.133817 3.818978 2.464381 44 H 2.337237 6.281977 7.766879 4.762299 2.571723 45 H 3.434833 6.803258 7.878846 4.824356 4.818511 46 H 4.078193 5.207602 6.344481 3.585647 3.811542 47 H 5.898493 7.061412 7.510485 4.924503 7.041251 41 42 43 44 45 41 H 0.000000 42 H 4.389850 0.000000 43 H 3.069926 3.345301 0.000000 44 H 2.718854 3.866973 2.811099 0.000000 45 H 4.068381 2.438232 4.112968 2.711048 0.000000 46 H 2.589628 3.058840 3.855178 2.446629 1.780341 47 H 5.887440 2.572725 5.798531 5.680159 3.289909 46 47 46 H 0.000000 47 H 3.885418 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.128200 0.340607 -0.198267 2 15 0 -1.177299 -1.491144 0.807982 3 15 0 -5.878778 0.391679 -0.511599 4 8 0 -1.932039 -0.694329 -0.440554 5 8 0 -4.467287 -0.475847 -0.634838 6 8 0 0.235081 -1.641019 0.079187 7 8 0 -2.879162 1.405104 -1.339928 8 8 0 -0.905625 -0.336533 1.894289 9 8 0 -6.168457 0.413079 1.046505 10 8 0 -6.986284 -0.617520 -1.038357 11 8 0 4.249851 -4.199647 -0.714858 12 8 0 2.762974 -1.472393 -0.996945 13 8 0 -3.261589 0.804107 1.219380 14 8 0 -1.865158 -2.707277 1.265703 15 8 0 -5.713400 1.673417 -1.245188 16 8 0 4.338425 4.636617 0.288222 17 7 0 0.402940 2.276690 0.854240 18 7 0 4.424611 0.143194 -0.690175 19 7 0 2.300251 1.091913 0.195365 20 7 0 2.408806 3.438890 0.655095 21 7 0 5.648587 2.035094 -0.652975 22 6 0 1.303432 -2.381133 0.712337 23 6 0 4.166286 -1.278771 -0.820530 24 6 0 2.341243 -2.688073 -0.359707 25 6 0 3.619511 -3.340430 0.223567 26 6 0 4.536769 -2.131919 0.401503 27 6 0 1.761767 2.322293 0.574624 28 6 0 3.617497 1.146134 -0.208833 29 6 0 3.764984 3.562181 0.251782 30 6 0 4.372560 2.299194 -0.186939 31 6 0 5.647630 0.764795 -0.946389 32 1 0 -3.730084 1.855171 -1.570623 33 1 0 -1.752849 0.116739 2.127423 34 1 0 -7.292761 -0.375833 -1.929346 35 1 0 -5.349261 0.635707 1.544233 36 1 0 3.675283 -4.964809 -0.875282 37 1 0 0.072858 1.450142 1.343522 38 1 0 0.082435 3.149556 1.256756 39 1 0 1.698616 0.366775 -0.180345 40 1 0 0.908194 -3.309955 1.138229 41 1 0 1.726493 -1.763554 1.511954 42 1 0 4.704634 -1.626254 -1.710251 43 1 0 1.885441 -3.329055 -1.124026 44 1 0 3.419461 -3.863374 1.170219 45 1 0 5.589165 -2.422541 0.417778 46 1 0 4.303088 -1.586929 1.321864 47 1 0 6.478376 0.202936 -1.354136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2078574 0.0635785 0.0522518 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4100.4432038305 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66937409 A.U. after 11 cycles Convg = 0.6307D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004892630 RMS 0.001053988 Step number 55 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.64D+00 RLast= 1.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00316 0.00431 0.00553 0.00635 0.00786 Eigenvalues --- 0.01042 0.01247 0.01273 0.01317 0.01770 Eigenvalues --- 0.02015 0.02292 0.02329 0.02382 0.02616 Eigenvalues --- 0.02758 0.02860 0.03049 0.03137 0.03290 Eigenvalues --- 0.03405 0.03717 0.03799 0.04355 0.04776 Eigenvalues --- 0.04985 0.05229 0.05294 0.05524 0.05590 Eigenvalues --- 0.05678 0.05914 0.05978 0.06066 0.06495 Eigenvalues --- 0.06866 0.07400 0.07523 0.07716 0.08482 Eigenvalues --- 0.09320 0.11396 0.11626 0.11969 0.12129 Eigenvalues --- 0.13792 0.14231 0.14470 0.14666 0.15119 Eigenvalues --- 0.15380 0.15632 0.15912 0.15990 0.16025 Eigenvalues --- 0.16173 0.16340 0.16423 0.16827 0.16944 Eigenvalues --- 0.17592 0.17897 0.18335 0.18655 0.20298 Eigenvalues --- 0.20870 0.20938 0.21429 0.22213 0.23298 Eigenvalues --- 0.23707 0.24241 0.24318 0.24551 0.24969 Eigenvalues --- 0.24992 0.25026 0.25184 0.25617 0.26686 Eigenvalues --- 0.27520 0.27652 0.28439 0.30644 0.33910 Eigenvalues --- 0.34069 0.34272 0.34279 0.34309 0.34384 Eigenvalues --- 0.34490 0.36957 0.38148 0.38915 0.39527 Eigenvalues --- 0.40426 0.41703 0.42957 0.44069 0.45864 Eigenvalues --- 0.48271 0.49411 0.51079 0.51728 0.53764 Eigenvalues --- 0.55130 0.55874 0.57081 0.59438 0.60422 Eigenvalues --- 0.61254 0.61464 0.63991 0.66881 0.67050 Eigenvalues --- 0.69694 0.74499 0.76956 0.78047 0.79414 Eigenvalues --- 0.83015 0.85441 0.91893 0.93947 0.95646 Eigenvalues --- 0.97662 0.98168 0.99952 1.00191 1.02067 Eigenvalues --- 1.04922 1.18863 1.29145 3.35419 23.15785 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.632 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.43446 -0.17442 -0.47783 0.21779 Cosine: 0.994 > 0.710 Length: 0.930 GDIIS step was calculated using 4 of the last 55 vectors. Iteration 1 RMS(Cart)= 0.02443857 RMS(Int)= 0.00016225 Iteration 2 RMS(Cart)= 0.00034325 RMS(Int)= 0.00001081 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02391 0.00006 -0.00060 0.00039 -0.00022 3.02370 R2 3.07645 -0.00077 -0.00053 -0.00033 -0.00086 3.07559 R3 2.98706 -0.00068 -0.00142 -0.00001 -0.00143 2.98563 R4 2.82977 -0.00049 0.00037 -0.00053 -0.00016 2.82961 R5 3.14137 0.00122 0.00138 0.00093 0.00231 3.14369 R6 3.01672 0.00152 0.00076 0.00072 0.00148 3.01820 R7 3.03946 0.00014 -0.00125 0.00020 -0.00105 3.03841 R8 2.77837 -0.00014 -0.00006 0.00008 0.00002 2.77839 R9 3.13950 -0.00118 -0.00038 -0.00069 -0.00107 3.13843 R10 2.99512 0.00142 0.00048 0.00110 0.00157 2.99669 R11 3.00135 -0.00010 -0.00093 -0.00001 -0.00093 3.00042 R12 2.80823 -0.00010 -0.00017 0.00010 -0.00006 2.80817 R13 2.73196 0.00221 0.00019 0.00207 0.00226 2.73421 R14 1.87059 -0.00064 -0.00067 0.00015 -0.00051 1.87008 R15 1.86844 0.00029 0.00201 0.00116 0.00318 1.87161 R16 1.85961 -0.00048 -0.00115 -0.00085 -0.00201 1.85760 R17 1.83819 -0.00001 -0.00004 0.00024 0.00020 1.83839 R18 2.68329 0.00007 0.00027 0.00008 0.00035 2.68365 R19 1.83346 -0.00000 0.00002 -0.00001 0.00001 1.83347 R20 2.69768 0.00187 -0.00016 -0.00025 -0.00041 2.69727 R21 2.71346 0.00091 0.00059 0.00022 0.00081 2.71426 R22 2.30250 0.00027 -0.00001 0.00025 0.00024 2.30274 R23 2.62303 -0.00488 -0.00341 -0.00463 -0.00804 2.61499 R24 1.91929 -0.00103 -0.00144 -0.00091 -0.00235 1.91694 R25 1.91473 -0.00028 -0.00149 -0.00063 -0.00212 1.91261 R26 2.74219 0.00024 0.00029 0.00078 0.00107 2.74326 R27 2.59726 -0.00002 -0.00036 0.00053 0.00018 2.59744 R28 2.63738 0.00037 -0.00009 0.00033 0.00023 2.63761 R29 2.63726 0.00033 0.00076 0.00050 0.00126 2.63852 R30 2.60580 -0.00094 0.00025 -0.00023 0.00002 2.60582 R31 1.91688 -0.00002 -0.00001 0.00004 0.00003 1.91691 R32 2.44347 0.00034 0.00079 0.00062 0.00140 2.44487 R33 2.68386 -0.00137 0.00022 -0.00113 -0.00092 2.68295 R34 2.61519 -0.00034 -0.00012 0.00000 -0.00011 2.61508 R35 2.46372 -0.00052 0.00014 -0.00020 -0.00006 2.46366 R36 2.87868 0.00085 0.00017 -0.00066 -0.00049 2.87819 R37 2.07036 -0.00011 -0.00002 -0.00023 -0.00025 2.07011 R38 2.06989 -0.00003 -0.00011 -0.00012 -0.00022 2.06967 R39 2.90212 0.00003 0.00025 0.00031 0.00056 2.90268 R40 2.07196 -0.00004 -0.00010 -0.00012 -0.00022 2.07174 R41 2.92740 -0.00021 -0.00131 -0.00032 -0.00164 2.92576 R42 2.07250 0.00002 -0.00006 -0.00007 -0.00012 2.07238 R43 2.88672 -0.00080 -0.00007 -0.00045 -0.00052 2.88620 R44 2.07839 0.00002 -0.00002 0.00009 0.00007 2.07846 R45 2.06341 -0.00000 0.00004 -0.00003 0.00001 2.06342 R46 2.06896 0.00000 -0.00006 0.00004 -0.00002 2.06894 R47 2.60491 0.00039 -0.00005 0.00031 0.00026 2.60517 R48 2.77523 -0.00011 0.00002 0.00012 0.00014 2.77538 R49 2.04587 -0.00003 0.00004 0.00003 0.00006 2.04593 A1 1.82337 -0.00024 0.00066 -0.00150 -0.00084 1.82253 A2 1.78076 0.00244 -0.00082 0.00188 0.00106 1.78182 A3 1.99338 -0.00109 -0.00022 -0.00050 -0.00072 1.99266 A4 1.84798 -0.00128 0.00020 -0.00134 -0.00113 1.84684 A5 1.91329 0.00042 0.00066 0.00112 0.00178 1.91507 A6 2.08215 -0.00024 -0.00039 0.00004 -0.00035 2.08180 A7 1.67479 0.00351 -0.00161 -0.00218 -0.00379 1.67100 A8 1.81302 0.00014 -0.00016 0.00099 0.00084 1.81385 A9 2.00192 -0.00139 -0.00000 0.00081 0.00080 2.00272 A10 1.79907 0.00111 0.00185 0.00242 0.00427 1.80334 A11 2.06963 -0.00230 -0.00112 -0.00124 -0.00236 2.06726 A12 2.05166 -0.00015 0.00080 -0.00072 0.00008 2.05173 A13 1.80828 0.00061 0.00033 0.00091 0.00125 1.80953 A14 1.80908 0.00018 0.00320 0.00116 0.00437 1.81345 A15 1.89570 -0.00083 -0.00113 -0.00084 -0.00197 1.89373 A16 1.77948 -0.00041 -0.00412 -0.00195 -0.00607 1.77341 A17 2.08746 0.00042 0.00234 0.00145 0.00377 2.09123 A18 2.05097 0.00011 -0.00028 -0.00052 -0.00080 2.05017 A19 2.13611 0.00489 -0.00110 0.00174 0.00064 2.13675 A20 2.00101 -0.00123 0.00309 0.00202 0.00510 2.00611 A21 2.09663 -0.00429 0.00136 -0.00167 -0.00031 2.09633 A22 1.91674 -0.00048 0.00116 0.00164 0.00281 1.91955 A23 1.92155 -0.00003 -0.00165 0.00024 -0.00141 1.92014 A24 1.92637 0.00023 0.00308 0.00156 0.00464 1.93101 A25 1.94509 -0.00010 -0.00063 -0.00101 -0.00164 1.94345 A26 1.90033 0.00000 -0.00023 0.00001 -0.00022 1.90011 A27 1.92699 -0.00035 0.00072 -0.00002 0.00065 1.92764 A28 2.02855 -0.00047 0.00584 -0.00783 -0.00205 2.02650 A29 1.94055 -0.00002 0.00339 -0.01179 -0.00846 1.93209 A30 1.98985 0.00020 0.00635 -0.01138 -0.00512 1.98473 A31 2.26788 0.00274 0.00073 0.00185 0.00257 2.27045 A32 2.18457 -0.00240 -0.00074 -0.00156 -0.00231 2.18226 A33 1.82750 -0.00033 0.00002 0.00021 0.00023 1.82773 A34 1.99718 -0.00033 0.00014 0.00022 0.00035 1.99753 A35 2.09676 0.00012 -0.00063 -0.00032 -0.00096 2.09580 A36 2.07844 0.00018 0.00136 0.00125 0.00261 2.08105 A37 2.13545 -0.00020 -0.00041 -0.00014 -0.00055 2.13490 A38 1.83491 -0.00013 -0.00027 0.00020 -0.00007 1.83484 A39 1.87381 0.00420 -0.00075 -0.00120 -0.00195 1.87186 A40 1.91524 -0.00181 0.00020 -0.00021 -0.00001 1.91523 A41 1.89283 -0.00094 -0.00110 0.00008 -0.00103 1.89180 A42 1.92679 -0.00278 0.00050 0.00002 0.00052 1.92731 A43 1.94359 0.00091 0.00071 0.00071 0.00142 1.94502 A44 1.91087 0.00045 0.00040 0.00056 0.00095 1.91182 A45 1.89548 0.00165 0.00039 0.00151 0.00191 1.89739 A46 1.83396 -0.00017 0.00092 -0.00020 0.00070 1.83466 A47 1.91707 -0.00037 -0.00071 -0.00042 -0.00113 1.91595 A48 2.01523 -0.00024 -0.00125 0.00076 -0.00048 2.01475 A49 1.87134 -0.00103 -0.00035 -0.00097 -0.00132 1.87002 A50 1.92965 0.00022 0.00099 -0.00065 0.00034 1.92999 A51 1.91965 0.00301 0.00044 -0.00012 0.00033 1.91998 A52 1.85592 -0.00055 -0.00051 -0.00049 -0.00103 1.85488 A53 1.88346 -0.00047 -0.00115 0.00021 -0.00094 1.88253 A54 1.96280 -0.00149 0.00125 -0.00126 -0.00000 1.96279 A55 1.90188 -0.00086 -0.00119 0.00102 -0.00018 1.90170 A56 1.93823 0.00047 0.00110 0.00067 0.00177 1.94000 A57 1.95227 -0.00000 -0.00025 0.00050 0.00026 1.95253 A58 1.86413 -0.00119 -0.00022 0.00005 -0.00016 1.86397 A59 1.94107 0.00023 -0.00018 0.00045 0.00027 1.94134 A60 1.77847 0.00106 0.00009 -0.00139 -0.00133 1.77714 A61 1.95435 -0.00052 0.00033 0.00020 0.00055 1.95490 A62 1.96613 0.00046 0.00023 0.00003 0.00027 1.96641 A63 1.77414 -0.00026 0.00056 -0.00043 0.00012 1.77426 A64 1.97385 -0.00010 -0.00045 0.00034 -0.00010 1.97375 A65 1.91867 0.00027 0.00028 -0.00010 0.00018 1.91884 A66 1.94970 -0.00060 -0.00003 -0.00021 -0.00023 1.94947 A67 1.94288 0.00075 0.00004 0.00009 0.00013 1.94302 A68 1.90252 -0.00004 -0.00034 0.00028 -0.00007 1.90245 A69 1.98614 -0.00070 0.00014 -0.00022 -0.00009 1.98606 A70 2.10100 0.00026 -0.00026 0.00018 -0.00008 2.10092 A71 2.19588 0.00044 0.00014 -0.00001 0.00013 2.19600 A72 2.25872 0.00032 0.00028 0.00103 0.00131 2.26004 A73 1.86952 -0.00009 -0.00002 -0.00043 -0.00045 1.86906 A74 2.15495 -0.00023 -0.00026 -0.00060 -0.00087 2.15408 A75 2.11469 0.00012 0.00014 0.00017 0.00032 2.11500 A76 2.18046 -0.00005 -0.00030 -0.00036 -0.00065 2.17980 A77 1.98803 -0.00007 0.00014 0.00018 0.00033 1.98836 A78 1.91780 0.00016 0.00018 0.00019 0.00036 1.91816 A79 2.27337 -0.00055 -0.00066 -0.00061 -0.00128 2.27209 A80 2.09152 0.00040 0.00042 0.00043 0.00085 2.09237 A81 1.97500 0.00039 0.00011 -0.00018 -0.00007 1.97493 A82 2.10648 -0.00022 -0.00027 -0.00007 -0.00034 2.10614 A83 2.20168 -0.00017 0.00016 0.00025 0.00041 2.20210 D1 -1.81868 -0.00065 0.01083 0.00628 0.01712 -1.80156 D2 2.54258 -0.00004 0.01069 0.00755 0.01824 2.56083 D3 0.27151 -0.00089 0.01196 0.00639 0.01835 0.28986 D4 -3.11932 -0.00061 0.00416 0.00524 0.00940 -3.10992 D5 -1.24674 0.00152 0.00357 0.00626 0.00984 -1.23690 D6 1.02061 0.00061 0.00367 0.00612 0.00980 1.03041 D7 2.69709 0.00008 -0.00455 -0.00318 -0.00773 2.68936 D8 0.79393 -0.00015 -0.00502 -0.00182 -0.00684 0.78708 D9 -1.37128 0.00056 -0.00583 -0.00220 -0.00803 -1.37931 D10 -2.63800 -0.00254 -0.00177 -0.00204 -0.00381 -2.64181 D11 -0.80402 -0.00036 -0.00032 0.00004 -0.00028 -0.80430 D12 1.45879 -0.00141 0.00060 0.00045 0.00105 1.45984 D13 -3.06547 0.00092 -0.00087 0.01186 0.01098 -3.05450 D14 1.37162 -0.00036 -0.00060 0.01100 0.01040 1.38202 D15 -0.92978 0.00064 -0.00255 0.01072 0.00818 -0.92160 D16 0.97169 -0.00201 -0.02962 -0.00485 -0.03446 0.93723 D17 2.71046 0.00210 -0.03084 -0.00620 -0.03704 2.67342 D18 -1.26075 -0.00016 -0.03005 -0.00625 -0.03630 -1.29705 D19 -1.32123 -0.00022 -0.00343 -0.00977 -0.01320 -1.33443 D20 3.10929 -0.00003 -0.00012 -0.00833 -0.00846 3.10083 D21 0.91555 0.00018 -0.00107 -0.00795 -0.00902 0.90653 D22 0.80197 0.00011 0.00620 0.00836 0.01457 0.81654 D23 2.67692 0.00036 0.00842 0.00925 0.01768 2.69460 D24 -1.31014 0.00045 0.00596 0.00783 0.01378 -1.29636 D25 -1.84301 0.00061 0.03067 0.00322 0.03388 -1.80913 D26 2.56583 0.00003 0.03067 0.00252 0.03321 2.59904 D27 0.24780 -0.00025 0.03145 0.00271 0.03415 0.28195 D28 2.86082 -0.00414 -0.01543 -0.01092 -0.02636 2.83446 D29 0.76631 -0.00226 -0.01570 -0.01012 -0.02582 0.74049 D30 -1.32033 -0.00118 -0.01563 -0.01072 -0.02635 -1.34668 D31 -1.17413 0.00042 -0.00006 0.00147 0.00139 -1.17274 D32 -3.10593 -0.00018 0.00007 0.00284 0.00292 -3.10301 D33 1.02553 -0.00010 0.00005 0.00248 0.00252 1.02805 D34 -2.53701 -0.00115 0.00996 0.00275 0.01271 -2.52430 D35 -0.37122 -0.00063 0.00924 0.00438 0.01362 -0.35760 D36 1.70466 -0.00066 0.01056 0.00328 0.01384 1.71850 D37 2.08893 0.00023 -0.00781 -0.00922 -0.01703 2.07190 D38 -0.04075 0.00064 -0.00926 -0.00732 -0.01658 -0.05733 D39 -2.12153 0.00063 -0.00968 -0.00794 -0.01762 -2.13915 D40 0.67752 0.00019 0.00046 0.03377 0.03420 0.71173 D41 -2.48279 0.00022 0.00177 0.03047 0.03221 -2.45058 D42 2.99256 0.00000 0.01904 -0.00291 0.01616 3.00873 D43 -0.16775 0.00003 0.02035 -0.00621 0.01417 -0.15358 D44 0.49389 0.00044 0.00177 -0.01579 -0.01402 0.47987 D45 -1.55975 -0.00037 0.00111 -0.01709 -0.01597 -1.57572 D46 2.56447 0.00032 0.00095 -0.01601 -0.01506 2.54941 D47 -2.74765 0.00042 0.00201 -0.00816 -0.00615 -2.75380 D48 1.48190 -0.00039 0.00135 -0.00946 -0.00811 1.47379 D49 -0.67707 0.00030 0.00119 -0.00839 -0.00719 -0.68426 D50 -0.09117 -0.00010 0.00033 0.00333 0.00367 -0.08750 D51 3.05003 -0.00005 0.00033 0.00709 0.00743 3.05746 D52 3.13485 0.00005 0.00018 -0.00300 -0.00284 3.13202 D53 -0.00713 0.00009 0.00018 0.00075 0.00093 -0.00621 D54 -3.05229 -0.00027 -0.00126 -0.00521 -0.00646 -3.05875 D55 0.09545 -0.00016 -0.00106 -0.00556 -0.00661 0.08884 D56 0.01013 -0.00009 -0.00103 0.00094 -0.00008 0.01004 D57 -3.12532 0.00002 -0.00082 0.00059 -0.00023 -3.12555 D58 3.03827 0.00004 0.00597 -0.00301 0.00296 3.04123 D59 -0.08341 0.00001 0.00458 0.00051 0.00508 -0.07833 D60 0.38936 0.00004 0.00379 -0.00575 -0.00195 0.38741 D61 -2.73231 0.00001 0.00240 -0.00224 0.00017 -2.73214 D62 -3.09135 0.00007 -0.00242 0.00324 0.00083 -3.09052 D63 0.05069 0.00002 -0.00242 -0.00106 -0.00348 0.04721 D64 -0.43690 0.00006 -0.00087 0.00548 0.00462 -0.43228 D65 2.70515 0.00001 -0.00088 0.00118 0.00031 2.70546 D66 -3.02971 -0.00009 -0.00384 0.00312 -0.00072 -3.03042 D67 0.09077 -0.00007 -0.00236 -0.00061 -0.00297 0.08780 D68 3.09122 0.00017 -0.00085 0.00125 0.00040 3.09163 D69 -0.05654 0.00010 -0.00197 0.00107 -0.00090 -0.05744 D70 0.00365 0.00001 -0.00125 0.00263 0.00137 0.00502 D71 -3.10327 -0.00000 0.00134 0.00227 0.00360 -3.09967 D72 -0.00855 0.00005 0.00140 -0.00219 -0.00078 -0.00934 D73 3.12649 -0.00007 0.00118 -0.00181 -0.00062 3.12587 D74 0.96228 0.00150 -0.00081 0.00490 0.00410 0.96637 D75 3.02717 0.00187 -0.00037 0.00339 0.00302 3.03018 D76 -1.09910 0.00082 0.00104 0.00412 0.00515 -1.09395 D77 3.04943 0.00027 -0.00074 0.00393 0.00320 3.05262 D78 -1.16887 0.00064 -0.00030 0.00242 0.00211 -1.16676 D79 0.98804 -0.00041 0.00110 0.00315 0.00425 0.99229 D80 -1.10727 -0.00046 0.00059 0.00514 0.00574 -1.10153 D81 0.95762 -0.00009 0.00103 0.00363 0.00466 0.96228 D82 3.11454 -0.00114 0.00244 0.00436 0.00679 3.12133 D83 0.62935 0.00036 -0.00544 0.00061 -0.00484 0.62451 D84 2.72202 -0.00056 -0.00535 0.00026 -0.00509 2.71693 D85 -1.43032 -0.00048 -0.00590 0.00077 -0.00512 -1.43545 D86 2.71709 0.00216 -0.00503 0.00280 -0.00223 2.71485 D87 -1.47342 0.00124 -0.00494 0.00245 -0.00249 -1.47591 D88 0.65742 0.00132 -0.00548 0.00296 -0.00252 0.65489 D89 -1.43808 0.00078 -0.00563 0.00156 -0.00408 -1.44216 D90 0.65459 -0.00014 -0.00554 0.00121 -0.00434 0.65026 D91 2.78543 -0.00006 -0.00609 0.00172 -0.00437 2.78107 D92 -1.55273 0.00069 0.00577 0.00774 0.01351 -1.53922 D93 0.43274 -0.00012 0.00547 0.00727 0.01273 0.44548 D94 2.53808 0.00080 0.00595 0.00658 0.01253 2.55061 D95 2.62841 -0.00179 0.00484 0.00895 0.01379 2.64220 D96 -1.66930 -0.00260 0.00453 0.00848 0.01301 -1.65629 D97 0.43603 -0.00168 0.00501 0.00779 0.01280 0.44884 D98 0.49188 0.00006 0.00468 0.00805 0.01273 0.50461 D99 2.47736 -0.00075 0.00438 0.00757 0.01195 2.48930 D100 -1.70049 0.00017 0.00486 0.00689 0.01174 -1.68875 D101 1.41980 -0.00044 -0.00053 -0.00469 -0.00521 1.41458 D102 -0.68986 0.00012 -0.00032 -0.00473 -0.00505 -0.69491 D103 -2.82122 0.00006 0.00011 -0.00500 -0.00489 -2.82611 D104 -0.63021 -0.00044 -0.00020 -0.00464 -0.00484 -0.63506 D105 -2.73987 0.00012 0.00001 -0.00469 -0.00468 -2.74455 D106 1.41195 0.00005 0.00044 -0.00496 -0.00452 1.40743 D107 -2.72730 -0.00069 -0.00076 -0.00406 -0.00482 -2.73212 D108 1.44623 -0.00013 -0.00055 -0.00411 -0.00466 1.44157 D109 -0.68514 -0.00019 -0.00012 -0.00437 -0.00450 -0.68963 D110 0.00246 -0.00007 0.00065 -0.00211 -0.00145 0.00101 D111 3.11355 -0.00008 -0.00165 -0.00182 -0.00347 3.11008 D112 -3.13950 -0.00003 0.00065 0.00137 0.00203 -3.13747 D113 -0.02841 -0.00003 -0.00165 0.00166 0.00001 -0.02840 D114 -0.01723 -0.00009 -0.00015 -0.00135 -0.00150 -0.01873 D115 -3.12124 -0.00010 0.00266 -0.00173 0.00094 -3.12030 D116 3.13080 -0.00001 0.00101 -0.00116 -0.00014 3.13066 D117 0.02680 -0.00002 0.00383 -0.00154 0.00229 0.02909 Item Value Threshold Converged? Maximum Force 0.004893 0.002500 NO RMS Force 0.001054 0.001667 YES Maximum Displacement 0.101102 0.010000 NO RMS Displacement 0.024453 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.860476 0.000000 3 P 2.772499 5.230898 0.000000 4 O 1.600072 1.663567 4.094801 0.000000 5 O 1.627533 3.723468 1.660787 2.550766 0.000000 6 O 3.912355 1.597160 6.466809 2.418669 4.889540 7 O 1.579925 3.994390 3.269151 2.472938 2.558653 8 O 3.129719 1.607857 5.572337 2.576847 4.359872 9 O 3.301030 5.359472 1.585781 4.638354 2.553131 10 O 4.067399 6.151562 1.587753 5.091112 2.558585 11 O 8.670500 6.249745 11.098891 7.099444 9.452575 12 O 6.222483 4.339283 8.854456 4.790213 7.302345 13 O 1.497363 3.131113 3.177708 2.600840 2.556564 14 O 3.612275 1.470261 5.367299 2.641380 3.905900 15 O 3.089438 5.896024 1.486020 4.528404 2.555948 16 O 8.649067 8.263925 11.133687 8.263239 10.245122 17 N 4.170893 4.097096 6.722530 3.986094 5.796421 18 N 7.582390 6.023623 10.320921 6.414136 8.916033 19 N 5.499811 4.376148 8.251219 4.627876 6.995293 20 N 6.416989 6.103043 8.938626 6.089587 8.030794 21 N 8.968095 7.819761 11.671996 8.060700 10.435692 22 C 5.281946 2.638755 7.792330 3.825105 6.215093 23 C 7.504944 5.591031 10.190455 6.134886 8.667836 24 C 6.249939 3.891628 8.764958 4.706984 7.144990 25 C 7.697117 5.171866 10.218804 6.178073 8.602637 26 C 8.081769 5.762291 10.754948 6.674923 9.203141 27 C 5.342080 4.824799 7.977312 4.868418 6.941505 28 C 6.804751 5.565217 9.548321 5.846974 8.261371 29 C 7.639659 7.092464 10.213890 7.143609 9.227927 30 C 7.767888 6.793559 10.458816 6.982004 9.287310 31 C 8.833190 7.398067 11.560712 7.736090 10.203709 32 H 2.131676 4.839859 2.802017 3.317774 2.615052 33 H 2.693831 2.157838 4.894401 2.683938 3.894247 34 H 4.554735 6.764548 2.142926 5.550217 3.096759 35 H 2.866038 4.771439 2.140064 4.200255 2.612059 36 H 8.640255 6.195149 10.926020 7.046038 9.266763 37 H 3.732948 3.262162 6.344402 3.438019 5.323443 38 H 4.519734 4.846162 6.835390 4.654654 6.131814 39 H 4.831158 3.570270 7.591069 3.782790 6.236260 40 H 5.597703 2.779038 7.890469 4.165122 6.310891 41 H 5.574508 3.012980 8.172609 4.289222 6.683694 42 H 8.223211 6.403669 10.841521 6.819827 9.301914 43 H 6.261492 4.045000 8.596351 4.666676 6.944829 44 H 7.903060 5.185971 10.352312 6.420471 8.752788 45 H 9.171202 6.839246 11.843462 7.759700 10.286080 46 H 7.835305 5.502471 10.538856 6.536879 9.047588 47 H 9.692367 8.132022 12.405788 8.509165 10.997972 6 7 8 9 10 6 O 0.000000 7 O 4.587006 0.000000 8 O 2.513908 4.187830 0.000000 9 O 6.805925 4.190952 5.394774 0.000000 10 O 7.372563 4.583384 6.752141 2.459470 0.000000 11 O 4.826733 9.089477 6.969736 11.527192 11.758837 12 O 2.753568 6.360577 4.837131 9.373830 9.776811 13 O 4.414420 2.655594 2.701488 2.966847 4.595731 14 O 2.636212 4.975299 2.633261 5.331826 5.979993 15 O 6.931351 2.839013 6.088061 2.658296 2.627865 16 O 7.486196 8.114036 7.429619 11.406359 12.589416 17 N 3.983759 4.052769 3.145598 6.881697 8.177159 18 N 4.606184 7.469128 5.966891 10.767526 11.444922 19 N 3.409413 5.428475 3.930841 8.570995 9.527285 20 N 5.539290 6.034984 5.204889 9.155038 10.398733 21 N 6.570151 8.618114 7.443371 12.090087 12.934854 22 C 1.446884 6.013534 3.245735 7.998067 8.644121 23 C 4.043701 7.577999 5.855375 10.658718 11.165867 24 C 2.391688 6.711128 4.615617 9.169910 9.553426 25 C 3.788958 8.206805 5.704235 10.523025 10.995350 26 C 4.334490 8.418479 5.946407 11.041633 11.696936 27 C 4.259348 5.123401 4.024444 8.213731 9.384861 28 C 4.375842 6.627702 5.229704 9.928292 10.790350 29 C 6.273045 7.200132 6.328510 10.501691 11.634235 30 C 5.702983 7.432422 6.280369 10.821904 11.776880 31 C 5.999582 8.595898 7.249117 12.023108 12.720251 32 H 5.541631 0.989601 4.996411 3.862093 4.115392 33 H 3.349878 3.857449 0.990415 4.562915 6.148820 34 H 7.861649 4.774714 7.425801 3.279763 0.972835 35 H 6.236460 3.892756 4.588321 0.983001 3.303919 36 H 4.880034 9.142738 7.092377 11.369480 11.465749 37 H 3.345844 4.001406 2.157126 6.376098 7.751208 38 H 4.924753 4.314515 3.726171 6.888945 8.361894 39 H 2.486743 4.847287 3.441412 7.990382 8.781452 40 H 2.088990 6.537125 3.559552 7.997518 8.599501 41 H 2.071947 6.296959 3.045035 8.234873 9.156631 42 H 4.815298 8.194348 6.819100 11.420360 11.743402 43 H 2.645439 6.708209 5.087674 9.124856 9.230886 44 H 4.035850 8.599281 5.651348 10.509612 11.095843 45 H 5.414913 9.478271 7.003668 12.130126 12.771894 46 H 4.242416 8.248299 5.411265 10.689879 11.567004 47 H 6.656252 9.471289 8.105740 12.906980 13.501707 11 12 13 14 15 11 O 0.000000 12 O 3.110107 0.000000 13 O 9.231906 6.822302 0.000000 14 O 6.578587 5.289558 3.793449 0.000000 15 O 11.555293 9.046398 3.590437 6.341475 0.000000 16 O 8.894984 6.441155 8.581557 9.666314 10.639827 17 N 7.699906 4.803834 3.985019 5.510641 6.514187 18 N 4.344028 2.339680 7.958095 7.166601 10.285810 19 N 5.716953 2.868910 5.672279 5.738629 8.175807 20 N 7.981702 5.198464 6.294813 7.519399 8.561594 21 N 6.387836 4.557298 9.201858 9.081813 11.418462 22 C 3.747805 2.424808 5.594468 3.228313 8.333724 23 C 2.920431 1.427332 7.989541 6.528343 10.325958 24 C 2.460073 1.436325 6.789508 4.491309 9.189275 25 C 1.420125 2.388862 8.101639 5.600979 10.685904 26 C 2.367081 2.353784 8.384229 6.470367 11.060978 27 C 7.104637 4.232013 5.300949 6.247369 7.743745 28 C 5.407224 2.867350 7.045523 6.855857 9.424813 29 C 7.839356 5.286153 7.626848 8.489360 9.819906 30 C 6.521467 4.182313 7.919131 8.124646 10.193651 31 C 5.158767 3.652806 9.181512 8.555733 11.428414 32 H 10.048575 7.334888 3.022081 5.686369 2.007586 33 H 7.937832 5.735984 1.873784 2.968236 5.417632 34 H 12.147022 10.118913 5.254469 6.680749 2.677201 35 H 11.007856 8.799827 2.158530 4.870212 3.000157 36 H 0.970232 3.601169 9.259489 6.332112 11.471404 37 H 7.344396 4.630147 3.412132 4.618484 6.358304 38 H 8.682066 5.799168 4.112089 6.201892 6.509819 39 H 5.262355 2.281918 5.182764 4.927046 7.606293 40 H 3.930752 3.373446 5.854456 2.826675 8.609194 41 H 4.158144 2.729066 5.635957 3.733434 8.659353 42 H 2.794983 2.073175 8.838517 7.283669 10.940705 43 H 2.557145 2.057160 6.990390 4.457228 9.064090 44 H 2.087515 3.295369 8.162764 5.395269 10.943190 45 H 2.498155 3.299857 9.466528 7.491688 12.140481 46 H 3.313765 2.789512 7.948959 6.255507 10.853905 47 H 4.968860 4.092369 10.104562 9.202835 12.306844 16 17 18 19 20 16 O 0.000000 17 N 4.620394 0.000000 18 N 4.599009 4.805109 0.000000 19 N 4.090335 2.328801 2.490276 0.000000 20 N 2.300441 2.323621 4.092074 2.395375 0.000000 21 N 3.059215 5.458963 2.253641 3.580596 3.764794 22 C 7.645041 4.749545 4.237679 3.643772 5.918115 23 C 6.022120 5.443839 1.451672 3.188018 5.250726 24 C 7.619110 5.468728 3.529113 3.821960 6.212981 25 C 8.016938 6.519365 3.690254 4.637499 6.913854 26 C 6.782269 6.078533 2.526307 3.946148 5.986109 27 C 3.475577 1.383791 3.667161 1.396245 1.293772 28 C 3.599164 3.566326 1.374508 1.378942 2.733463 29 C 1.218560 3.645327 3.607429 2.872647 1.419755 30 C 2.385251 4.099475 2.214381 2.428176 2.421543 31 C 4.268038 5.744399 1.395762 3.552426 4.495365 32 H 8.787851 4.829296 8.410864 6.351840 6.758578 33 H 7.822998 3.337172 6.805003 4.613783 5.545452 34 H 12.880062 8.604161 11.773392 9.917196 10.751625 35 H 10.619009 6.081458 10.084758 7.828941 8.356049 36 H 9.693991 8.135443 5.162711 6.304328 8.638597 37 H 5.415853 1.014399 4.983538 2.535426 3.132864 38 H 4.597589 1.012110 5.621374 3.199794 2.406887 39 H 5.042338 2.526193 2.785271 1.014384 3.262813 40 H 8.682492 5.618422 5.242702 4.705078 6.922543 41 H 7.002781 4.316542 3.946635 3.193057 5.311695 42 H 6.578768 6.344762 2.060956 4.097437 6.040612 43 H 8.452033 6.116374 4.327626 4.626389 7.013226 44 H 8.608652 6.877057 4.531429 5.194184 7.413028 45 H 7.181944 7.031032 3.028921 4.836124 6.691944 46 H 6.323928 5.538051 2.655844 3.554714 5.437731 47 H 5.188102 6.785798 2.159182 4.544614 5.574326 21 22 23 24 25 21 N 0.000000 22 C 6.326818 0.000000 23 C 3.634127 3.421677 0.000000 24 C 5.771547 1.523074 2.352145 0.000000 25 C 5.811632 2.553147 2.374902 1.548244 0.000000 26 C 4.439423 3.247107 1.536034 2.387192 1.527313 27 C 4.086023 4.724065 4.554196 5.131964 5.984829 28 C 2.261511 4.304383 2.562507 4.042420 4.512818 29 C 2.587399 6.437538 4.976858 6.439315 6.912792 30 C 1.383841 5.653362 3.640703 5.386202 5.708649 31 C 1.303712 5.597683 2.526229 4.814673 4.722486 32 H 9.472479 6.972078 8.549601 7.681348 9.184321 33 H 8.150403 4.206040 6.776605 5.562434 6.687956 34 H 13.225099 9.177540 11.511422 9.976030 11.453602 35 H 11.356200 7.386381 10.032137 8.619350 9.931699 36 H 7.273222 3.856915 3.714960 2.687704 1.961957 37 H 5.947141 4.091432 5.389966 5.036227 6.094764 38 H 5.976634 5.696528 6.371498 6.467981 7.481115 39 H 4.315650 2.919297 3.040401 3.131348 4.209222 40 H 7.347248 1.095453 4.303828 2.164344 2.860169 41 H 5.845093 1.095222 3.396124 2.176879 2.782731 42 H 3.923661 4.242583 1.096316 2.928182 2.805346 43 H 6.573961 2.146569 3.088630 1.096655 2.196624 44 H 6.564132 2.626374 3.347969 2.209755 1.099875 45 H 4.585165 4.286272 2.206147 3.349004 2.181288 46 H 4.337884 3.145467 2.169145 2.804196 2.178903 47 H 2.130240 6.125272 2.794869 5.141938 4.810128 26 27 28 29 30 26 C 0.000000 27 C 5.269307 0.000000 28 C 3.467507 2.333405 0.000000 29 C 5.759847 2.377753 2.464774 0.000000 30 C 4.479635 2.719401 1.378598 1.468667 0.000000 31 C 3.377407 4.454761 2.193729 3.578084 2.134569 32 H 9.407301 5.942649 7.539745 7.946550 8.275398 33 H 6.922736 4.451929 5.962424 6.788047 6.917762 34 H 12.142382 9.772546 11.136867 11.950917 12.094383 35 H 10.370784 7.427114 9.200475 9.718437 10.068203 36 H 3.224183 7.675676 6.145939 8.602039 7.328190 37 H 5.827871 2.044365 3.882530 4.380955 4.636638 38 H 6.980657 1.982265 4.310747 3.825480 4.593185 39 H 3.843609 2.097203 2.072866 3.830236 3.300007 40 H 3.873642 5.719080 5.372441 7.481523 6.708370 41 H 3.031016 4.193357 3.854147 5.824466 5.114709 42 H 2.178352 5.426924 3.332693 5.621935 4.220355 43 H 3.287025 5.896079 4.883809 7.272158 6.224259 44 H 2.199350 6.456546 5.209680 7.505436 6.389993 45 H 1.091916 6.117847 4.134806 6.272351 4.921494 46 H 1.094834 4.749771 3.219108 5.303993 4.178676 47 H 3.495158 5.519586 3.222995 4.606789 3.192333 31 32 33 34 35 31 C 0.000000 32 H 9.502704 0.000000 33 H 8.054212 4.532472 0.000000 34 H 13.015816 4.198859 6.859787 0.000000 35 H 11.326304 3.729378 3.700514 4.109554 0.000000 36 H 6.056004 10.076265 8.032663 11.850941 10.910589 37 H 6.066924 4.825429 2.423283 8.266826 5.540325 38 H 6.432876 4.938656 3.689665 8.787879 6.062928 39 H 4.045007 5.812587 4.181106 9.164149 7.306911 40 H 6.571946 7.450127 4.453055 9.187910 7.430337 41 H 5.244854 7.258452 4.033186 9.734715 7.522585 42 H 2.680377 9.144015 7.728974 12.023932 10.847702 43 H 5.569952 7.638499 5.968589 9.596628 8.678438 44 H 5.551233 9.566465 6.625587 11.628956 9.898414 45 H 3.462155 10.465599 7.979486 13.209041 11.455175 46 H 3.525297 9.232415 6.369711 12.071839 9.953307 47 H 1.082661 10.384890 8.951477 13.780030 12.234012 36 37 38 39 40 36 H 0.000000 37 H 7.706643 0.000000 38 H 9.131237 1.696838 0.000000 39 H 5.729779 2.491264 3.519004 0.000000 40 H 3.815486 4.852141 6.519694 3.986986 0.000000 41 H 4.452793 3.645534 5.205715 2.731181 1.789430 42 H 3.590625 6.355523 7.269241 3.917816 5.038379 43 H 2.438479 5.683750 7.123604 3.813064 2.465871 44 H 2.338350 6.322924 7.800534 4.785480 2.570012 45 H 3.436043 6.830592 7.898674 4.841421 4.807716 46 H 4.078690 5.240130 6.375291 3.611325 3.790814 47 H 5.892626 7.064086 7.500614 4.927350 7.024067 41 42 43 44 45 41 H 0.000000 42 H 4.380948 0.000000 43 H 3.070225 3.361511 0.000000 44 H 2.730624 3.869146 2.807634 0.000000 45 H 4.055408 2.437589 4.117707 2.709111 0.000000 46 H 2.569861 3.058694 3.852745 2.447965 1.780294 47 H 5.856759 2.572904 5.808724 5.668368 3.274423 46 47 46 H 0.000000 47 H 3.868843 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.131665 0.357415 -0.191603 2 15 0 -1.179447 -1.470429 0.823362 3 15 0 -5.885057 0.380634 -0.515703 4 8 0 -1.928409 -0.670405 -0.428226 5 8 0 -4.464427 -0.473439 -0.618560 6 8 0 0.236400 -1.612058 0.097939 7 8 0 -2.895685 1.413807 -1.342478 8 8 0 -0.921645 -0.321275 1.917979 9 8 0 -6.194146 0.408414 1.039415 10 8 0 -6.982368 -0.639428 -1.041384 11 8 0 4.215613 -4.214418 -0.733291 12 8 0 2.758161 -1.479919 -0.999966 13 8 0 -3.263417 0.832115 1.222398 14 8 0 -1.863387 -2.693221 1.269089 15 8 0 -5.723082 1.656691 -1.259811 16 8 0 4.378626 4.621047 0.280968 17 7 0 0.417977 2.302417 0.815055 18 7 0 4.431358 0.123925 -0.680279 19 7 0 2.305700 1.096377 0.178434 20 7 0 2.433070 3.444892 0.632389 21 7 0 5.672876 2.004168 -0.633172 22 6 0 1.301728 -2.363329 0.725746 23 6 0 4.161980 -1.295747 -0.819278 24 6 0 2.323625 -2.687998 -0.355952 25 6 0 3.597347 -3.357462 0.215459 26 6 0 4.525790 -2.158610 0.398306 27 6 0 1.775756 2.333600 0.549836 28 6 0 3.628464 1.135224 -0.209207 29 6 0 3.794160 3.552473 0.243076 30 6 0 4.394207 2.281282 -0.182366 31 6 0 5.663040 0.733441 -0.924413 32 1 0 -3.750859 1.851159 -1.580622 33 1 0 -1.769404 0.147999 2.122941 34 1 0 -7.260721 -0.423947 -1.948299 35 1 0 -5.389790 0.654247 1.548207 36 1 0 3.632374 -4.971901 -0.898827 37 1 0 0.081971 1.495139 1.329262 38 1 0 0.107755 3.186655 1.197483 39 1 0 1.699447 0.376550 -0.200093 40 1 0 0.898528 -3.284795 1.159738 41 1 0 1.739409 -1.746355 1.517762 42 1 0 4.699108 -1.640861 -1.710512 43 1 0 1.849801 -3.322083 -1.114951 44 1 0 3.397158 -3.886299 1.158847 45 1 0 5.575409 -2.459272 0.411784 46 1 0 4.298471 -1.616137 1.321729 47 1 0 6.492573 0.162601 -1.322122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2081042 0.0634052 0.0521528 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4098.6085689859 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66946217 A.U. after 11 cycles Convg = 0.8395D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004862572 RMS 0.000784308 Step number 56 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.32D-01 RLast= 1.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00278 0.00409 0.00604 0.00683 0.00773 Eigenvalues --- 0.01030 0.01238 0.01271 0.01345 0.01763 Eigenvalues --- 0.02035 0.02282 0.02329 0.02383 0.02574 Eigenvalues --- 0.02722 0.02897 0.03059 0.03133 0.03226 Eigenvalues --- 0.03393 0.03726 0.03790 0.04339 0.04772 Eigenvalues --- 0.04985 0.05207 0.05291 0.05522 0.05594 Eigenvalues --- 0.05680 0.05922 0.05981 0.06066 0.06496 Eigenvalues --- 0.06869 0.07402 0.07593 0.07687 0.08502 Eigenvalues --- 0.09346 0.11393 0.11623 0.11947 0.12129 Eigenvalues --- 0.13782 0.14242 0.14488 0.14693 0.15135 Eigenvalues --- 0.15374 0.15665 0.15932 0.15990 0.16024 Eigenvalues --- 0.16334 0.16369 0.16488 0.16861 0.16966 Eigenvalues --- 0.17610 0.17896 0.18327 0.18662 0.20272 Eigenvalues --- 0.20903 0.20930 0.21454 0.22218 0.23434 Eigenvalues --- 0.23722 0.24249 0.24409 0.24577 0.24935 Eigenvalues --- 0.24995 0.25013 0.25267 0.25712 0.26540 Eigenvalues --- 0.27568 0.27693 0.28422 0.30808 0.33910 Eigenvalues --- 0.34069 0.34238 0.34275 0.34313 0.34385 Eigenvalues --- 0.34490 0.36543 0.37673 0.38678 0.39781 Eigenvalues --- 0.40568 0.41686 0.43703 0.44118 0.45547 Eigenvalues --- 0.48281 0.48714 0.51073 0.51561 0.52718 Eigenvalues --- 0.54892 0.55839 0.56723 0.59611 0.61167 Eigenvalues --- 0.61280 0.61477 0.63877 0.65557 0.66986 Eigenvalues --- 0.71874 0.75381 0.77007 0.78889 0.79687 Eigenvalues --- 0.84287 0.89106 0.91885 0.95392 0.95659 Eigenvalues --- 0.97710 0.98178 0.99997 1.00259 1.02124 Eigenvalues --- 1.04767 1.19984 1.33712 3.32410 22.68862 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.74782 0.64268 -0.40909 -0.22802 0.24661 Cosine: 0.723 > 0.670 Length: 1.197 GDIIS step was calculated using 5 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.01600679 RMS(Int)= 0.00003968 Iteration 2 RMS(Cart)= 0.00010262 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02370 -0.00009 -0.00106 0.00004 -0.00103 3.02267 R2 3.07559 -0.00035 -0.00081 0.00134 0.00053 3.07612 R3 2.98563 -0.00031 -0.00042 -0.00070 -0.00112 2.98450 R4 2.82961 -0.00057 -0.00017 -0.00051 -0.00068 2.82893 R5 3.14369 0.00107 -0.00026 -0.00032 -0.00058 3.14311 R6 3.01820 0.00109 -0.00088 0.00088 0.00000 3.01820 R7 3.03841 0.00019 0.00049 -0.00045 0.00004 3.03845 R8 2.77839 -0.00002 -0.00005 -0.00003 -0.00007 2.77832 R9 3.13843 -0.00147 0.00054 -0.00215 -0.00161 3.13682 R10 2.99669 0.00080 0.00035 0.00060 0.00095 2.99764 R11 3.00042 0.00026 -0.00064 0.00032 -0.00031 3.00010 R12 2.80817 0.00002 -0.00003 0.00013 0.00011 2.80828 R13 2.73421 0.00182 0.00168 0.00076 0.00243 2.73665 R14 1.87008 -0.00034 -0.00052 0.00013 -0.00039 1.86969 R15 1.87161 -0.00034 -0.00016 -0.00012 -0.00029 1.87133 R16 1.85760 -0.00029 -0.00033 -0.00040 -0.00073 1.85687 R17 1.83839 -0.00006 -0.00001 -0.00004 -0.00004 1.83835 R18 2.68365 -0.00008 0.00009 -0.00012 -0.00003 2.68361 R19 1.83347 -0.00000 0.00002 0.00000 0.00003 1.83350 R20 2.69727 0.00105 0.00036 0.00021 0.00057 2.69784 R21 2.71426 0.00000 -0.00018 -0.00037 -0.00053 2.71374 R22 2.30274 0.00017 0.00018 0.00011 0.00030 2.30304 R23 2.61499 -0.00019 -0.00336 -0.00046 -0.00381 2.61117 R24 1.91694 0.00049 -0.00090 0.00048 -0.00042 1.91652 R25 1.91261 0.00106 -0.00075 0.00070 -0.00005 1.91256 R26 2.74326 -0.00048 -0.00062 -0.00011 -0.00073 2.74253 R27 2.59744 -0.00099 -0.00030 0.00001 -0.00029 2.59715 R28 2.63761 0.00020 0.00026 0.00016 0.00042 2.63802 R29 2.63852 -0.00071 0.00103 -0.00022 0.00081 2.63933 R30 2.60582 -0.00119 0.00008 -0.00036 -0.00028 2.60554 R31 1.91691 -0.00001 -0.00007 0.00004 -0.00003 1.91687 R32 2.44487 0.00012 0.00092 -0.00008 0.00084 2.44571 R33 2.68295 -0.00053 -0.00111 -0.00064 -0.00175 2.68120 R34 2.61508 0.00005 0.00001 0.00011 0.00012 2.61520 R35 2.46366 0.00008 0.00008 -0.00007 0.00000 2.46366 R36 2.87819 0.00082 -0.00021 0.00027 0.00006 2.87825 R37 2.07011 -0.00005 -0.00017 -0.00005 -0.00022 2.06989 R38 2.06967 -0.00004 -0.00015 -0.00006 -0.00021 2.06946 R39 2.90268 -0.00024 -0.00012 0.00008 -0.00005 2.90263 R40 2.07174 0.00001 -0.00001 -0.00007 -0.00008 2.07166 R41 2.92576 0.00041 0.00012 0.00007 0.00019 2.92595 R42 2.07238 0.00000 0.00005 -0.00002 0.00003 2.07240 R43 2.88620 -0.00036 0.00025 -0.00001 0.00023 2.88643 R44 2.07846 -0.00001 -0.00002 0.00004 0.00002 2.07849 R45 2.06342 0.00001 0.00004 -0.00001 0.00004 2.06346 R46 2.06894 -0.00001 -0.00005 -0.00001 -0.00006 2.06887 R47 2.60517 -0.00022 -0.00040 -0.00004 -0.00043 2.60474 R48 2.77538 -0.00003 0.00041 -0.00009 0.00032 2.77570 R49 2.04593 -0.00005 0.00001 -0.00008 -0.00007 2.04586 A1 1.82253 0.00001 0.00004 -0.00084 -0.00081 1.82172 A2 1.78182 0.00224 0.00012 0.00148 0.00160 1.78342 A3 1.99266 -0.00111 0.00085 -0.00018 0.00067 1.99333 A4 1.84684 -0.00101 -0.00122 -0.00044 -0.00165 1.84519 A5 1.91507 0.00016 0.00157 -0.00078 0.00079 1.91587 A6 2.08180 -0.00022 -0.00142 0.00064 -0.00078 2.08102 A7 1.67100 0.00403 0.00045 0.00105 0.00150 1.67250 A8 1.81385 -0.00036 -0.00011 0.00029 0.00017 1.81402 A9 2.00272 -0.00150 -0.00035 0.00011 -0.00024 2.00248 A10 1.80334 0.00036 -0.00039 0.00017 -0.00022 1.80312 A11 2.06726 -0.00212 0.00089 -0.00129 -0.00039 2.06687 A12 2.05173 0.00041 -0.00043 -0.00001 -0.00044 2.05129 A13 1.80953 0.00027 0.00051 0.00045 0.00096 1.81049 A14 1.81345 -0.00011 0.00053 0.00035 0.00089 1.81434 A15 1.89373 -0.00046 -0.00099 0.00047 -0.00052 1.89321 A16 1.77341 0.00010 -0.00054 -0.00071 -0.00125 1.77217 A17 2.09123 -0.00005 0.00124 -0.00099 0.00025 2.09148 A18 2.05017 0.00026 -0.00066 0.00057 -0.00008 2.05010 A19 2.13675 0.00486 0.00006 0.00372 0.00378 2.14053 A20 2.00611 -0.00195 -0.00042 -0.00024 -0.00066 2.00545 A21 2.09633 -0.00312 -0.00033 -0.00212 -0.00245 2.09387 A22 1.91955 -0.00087 -0.00055 -0.00089 -0.00145 1.91810 A23 1.92014 0.00035 -0.00128 0.00254 0.00126 1.92140 A24 1.93101 -0.00018 0.00181 -0.00143 0.00038 1.93139 A25 1.94345 0.00021 -0.00073 0.00061 -0.00011 1.94334 A26 1.90011 -0.00001 -0.00004 -0.00011 -0.00015 1.89996 A27 1.92764 -0.00028 -0.00010 0.00008 0.00014 1.92778 A28 2.02650 -0.00052 0.00525 0.00019 0.00549 2.03199 A29 1.93209 0.00090 0.00553 0.00072 0.00630 1.93838 A30 1.98473 -0.00004 0.00671 -0.00228 0.00450 1.98923 A31 2.27045 -0.00056 -0.00002 -0.00086 -0.00087 2.26958 A32 2.18226 0.00062 0.00035 0.00056 0.00091 2.18317 A33 1.82773 -0.00007 -0.00024 0.00009 -0.00015 1.82758 A34 1.99753 0.00001 0.00001 0.00038 0.00038 1.99791 A35 2.09580 0.00004 0.00009 0.00054 0.00062 2.09643 A36 2.08105 0.00004 0.00015 0.00071 0.00086 2.08191 A37 2.13490 0.00002 0.00024 0.00043 0.00068 2.13558 A38 1.83484 -0.00013 -0.00011 0.00021 0.00010 1.83494 A39 1.87186 0.00312 -0.00011 0.00059 0.00048 1.87233 A40 1.91523 -0.00131 -0.00068 0.00016 -0.00052 1.91471 A41 1.89180 -0.00074 -0.00106 -0.00035 -0.00141 1.89039 A42 1.92731 -0.00182 0.00080 -0.00054 0.00026 1.92757 A43 1.94502 0.00047 0.00043 0.00024 0.00067 1.94569 A44 1.91182 0.00032 0.00054 -0.00008 0.00046 1.91228 A45 1.89739 0.00029 -0.00047 -0.00076 -0.00126 1.89613 A46 1.83466 0.00029 -0.00025 0.00020 0.00001 1.83466 A47 1.91595 -0.00031 -0.00004 -0.00013 -0.00017 1.91577 A48 2.01475 -0.00040 -0.00015 0.00032 0.00015 2.01490 A49 1.87002 -0.00008 0.00043 0.00002 0.00046 1.87048 A50 1.92999 0.00020 0.00045 0.00030 0.00074 1.93074 A51 1.91998 0.00141 0.00013 0.00049 0.00059 1.92057 A52 1.85488 -0.00031 0.00018 0.00004 0.00029 1.85517 A53 1.88253 -0.00018 -0.00018 -0.00050 -0.00070 1.88183 A54 1.96279 -0.00036 0.00044 -0.00052 -0.00011 1.96268 A55 1.90170 -0.00062 -0.00048 0.00010 -0.00037 1.90133 A56 1.94000 0.00012 -0.00009 0.00039 0.00029 1.94029 A57 1.95253 -0.00007 -0.00015 0.00029 0.00013 1.95266 A58 1.86397 -0.00067 0.00000 -0.00015 -0.00016 1.86381 A59 1.94134 0.00012 -0.00041 0.00005 -0.00035 1.94099 A60 1.77714 0.00064 0.00060 -0.00017 0.00048 1.77762 A61 1.95490 -0.00025 -0.00002 0.00013 0.00009 1.95499 A62 1.96641 0.00025 0.00005 -0.00018 -0.00015 1.96626 A63 1.77426 -0.00039 0.00015 0.00011 0.00031 1.77457 A64 1.97375 0.00004 -0.00000 0.00015 0.00013 1.97388 A65 1.91884 0.00018 -0.00009 -0.00011 -0.00021 1.91863 A66 1.94947 -0.00002 0.00003 0.00004 0.00006 1.94952 A67 1.94302 0.00026 0.00004 -0.00024 -0.00021 1.94281 A68 1.90245 -0.00007 -0.00011 0.00004 -0.00006 1.90239 A69 1.98606 -0.00094 0.00044 0.00010 0.00054 1.98659 A70 2.10092 0.00098 0.00011 0.00056 0.00067 2.10159 A71 2.19600 -0.00003 -0.00052 -0.00065 -0.00117 2.19483 A72 2.26004 -0.00082 -0.00051 -0.00017 -0.00068 2.25936 A73 1.86906 0.00043 0.00033 0.00004 0.00037 1.86943 A74 2.15408 0.00040 0.00017 0.00013 0.00031 2.15439 A75 2.11500 0.00003 0.00038 -0.00013 0.00024 2.11524 A76 2.17980 0.00007 -0.00069 0.00000 -0.00070 2.17910 A77 1.98836 -0.00010 0.00031 0.00012 0.00045 1.98881 A78 1.91816 -0.00017 -0.00001 -0.00012 -0.00013 1.91803 A79 2.27209 0.00045 0.00010 0.00051 0.00060 2.27269 A80 2.09237 -0.00028 -0.00008 -0.00041 -0.00048 2.09189 A81 1.97493 -0.00006 0.00003 -0.00020 -0.00017 1.97476 A82 2.10614 0.00004 -0.00031 0.00017 -0.00014 2.10599 A83 2.20210 0.00002 0.00028 0.00003 0.00032 2.20241 D1 -1.80156 -0.00049 -0.00495 0.00502 0.00007 -1.80149 D2 2.56083 -0.00020 -0.00368 0.00524 0.00156 2.56238 D3 0.28986 -0.00090 -0.00252 0.00340 0.00088 0.29074 D4 -3.10992 -0.00075 -0.00026 0.00314 0.00288 -3.10705 D5 -1.23690 0.00136 -0.00054 0.00429 0.00374 -1.23316 D6 1.03041 0.00048 -0.00214 0.00427 0.00213 1.03255 D7 2.68936 0.00026 0.00044 -0.00067 -0.00023 2.68913 D8 0.78708 -0.00027 0.00076 -0.00016 0.00059 0.78768 D9 -1.37931 0.00055 0.00070 0.00081 0.00151 -1.37780 D10 -2.64181 -0.00199 0.00057 0.00618 0.00676 -2.63505 D11 -0.80430 -0.00053 0.00028 0.00671 0.00699 -0.79731 D12 1.45984 -0.00134 -0.00062 0.00700 0.00638 1.46622 D13 -3.05450 0.00108 -0.00132 0.00746 0.00614 -3.04835 D14 1.38202 0.00029 -0.00126 0.00685 0.00559 1.38761 D15 -0.92160 0.00110 -0.00100 0.00774 0.00673 -0.91488 D16 0.93723 -0.00197 0.00371 -0.00542 -0.00171 0.93552 D17 2.67342 0.00234 0.00405 -0.00418 -0.00013 2.67329 D18 -1.29705 0.00006 0.00459 -0.00581 -0.00122 -1.29827 D19 -1.33443 0.00015 0.00507 -0.00563 -0.00056 -1.33498 D20 3.10083 -0.00000 0.00532 -0.00513 0.00019 3.10102 D21 0.90653 -0.00000 0.00631 -0.00627 0.00004 0.90657 D22 0.81654 0.00005 0.00140 0.00383 0.00523 0.82177 D23 2.69460 0.00005 0.00196 0.00411 0.00607 2.70067 D24 -1.29636 0.00047 0.00152 0.00347 0.00498 -1.29139 D25 -1.80913 0.00032 -0.00257 0.00830 0.00573 -1.80340 D26 2.59904 0.00003 -0.00311 0.00795 0.00485 2.60389 D27 0.28195 -0.00019 -0.00379 0.00949 0.00569 0.28764 D28 2.83446 -0.00252 0.00488 -0.00936 -0.00448 2.82998 D29 0.74049 -0.00143 0.00436 -0.00915 -0.00479 0.73570 D30 -1.34668 -0.00061 0.00474 -0.00893 -0.00419 -1.35087 D31 -1.17274 0.00026 0.00095 0.00300 0.00398 -1.16876 D32 -3.10301 -0.00010 0.00031 0.00315 0.00343 -3.09958 D33 1.02805 -0.00003 0.00049 0.00344 0.00393 1.03199 D34 -2.52430 -0.00023 -0.00229 0.00197 -0.00032 -2.52461 D35 -0.35760 -0.00037 -0.00288 0.00206 -0.00083 -0.35844 D36 1.71850 -0.00013 -0.00251 0.00245 -0.00004 1.71846 D37 2.07190 0.00053 0.00488 -0.00248 0.00241 2.07431 D38 -0.05733 0.00036 0.00416 -0.00215 0.00203 -0.05530 D39 -2.13915 0.00048 0.00426 -0.00238 0.00189 -2.13726 D40 0.71173 -0.00035 -0.01443 0.00570 -0.00870 0.70302 D41 -2.45058 -0.00019 -0.01298 0.00615 -0.00681 -2.45739 D42 3.00873 -0.00001 0.00632 0.00326 0.00956 3.01828 D43 -0.15358 0.00015 0.00777 0.00372 0.01146 -0.14212 D44 0.47987 0.00069 0.00554 0.00258 0.00814 0.48801 D45 -1.57572 0.00037 0.00630 0.00266 0.00894 -1.56679 D46 2.54941 0.00044 0.00548 0.00203 0.00751 2.55692 D47 -2.75380 0.00054 0.00712 -0.00085 0.00629 -2.74751 D48 1.47379 0.00021 0.00788 -0.00077 0.00709 1.48088 D49 -0.68426 0.00028 0.00706 -0.00140 0.00566 -0.67860 D50 -0.08750 0.00020 0.00161 -0.00380 -0.00219 -0.08969 D51 3.05746 0.00001 0.00122 -0.00271 -0.00147 3.05599 D52 3.13202 0.00030 0.00025 -0.00093 -0.00068 3.13134 D53 -0.00621 0.00011 -0.00013 0.00017 0.00003 -0.00617 D54 -3.05875 -0.00006 -0.00201 0.00231 0.00032 -3.05843 D55 0.08884 0.00007 -0.00281 0.00274 -0.00006 0.08878 D56 0.01004 -0.00021 -0.00074 -0.00045 -0.00119 0.00885 D57 -3.12555 -0.00008 -0.00154 -0.00002 -0.00157 -3.12712 D58 3.04123 0.00029 0.00329 0.00168 0.00496 3.04619 D59 -0.07833 0.00011 0.00174 0.00118 0.00292 -0.07541 D60 0.38741 0.00008 0.00275 -0.00192 0.00083 0.38825 D61 -2.73214 -0.00010 0.00120 -0.00242 -0.00121 -2.73335 D62 -3.09052 -0.00021 -0.00122 -0.00034 -0.00156 -3.09208 D63 0.04721 0.00001 -0.00078 -0.00159 -0.00237 0.04484 D64 -0.43228 -0.00000 -0.00071 0.00317 0.00247 -0.42981 D65 2.70546 0.00021 -0.00027 0.00192 0.00165 2.70711 D66 -3.03042 -0.00027 -0.00437 0.00009 -0.00428 -3.03470 D67 0.08780 -0.00010 -0.00273 0.00061 -0.00211 0.08569 D68 3.09163 0.00015 0.00316 -0.00147 0.00169 3.09332 D69 -0.05744 -0.00000 0.00246 -0.00186 0.00059 -0.05685 D70 0.00502 -0.00014 -0.00133 -0.00040 -0.00173 0.00329 D71 -3.09967 -0.00020 -0.00171 0.00051 -0.00121 -3.10088 D72 -0.00934 0.00022 0.00127 0.00053 0.00180 -0.00754 D73 3.12587 0.00008 0.00212 0.00007 0.00220 3.12807 D74 0.96637 0.00084 -0.00631 -0.00801 -0.01435 0.95203 D75 3.03018 0.00115 -0.00572 -0.00796 -0.01366 3.01652 D76 -1.09395 0.00061 -0.00588 -0.00775 -0.01363 -1.10758 D77 3.05262 0.00011 -0.00674 -0.00777 -0.01454 3.03808 D78 -1.16676 0.00042 -0.00615 -0.00772 -0.01385 -1.18061 D79 0.99229 -0.00013 -0.00631 -0.00751 -0.01382 0.97847 D80 -1.10153 -0.00043 -0.00521 -0.00808 -0.01331 -1.11484 D81 0.96228 -0.00012 -0.00461 -0.00804 -0.01263 0.94965 D82 3.12133 -0.00067 -0.00477 -0.00783 -0.01259 3.10873 D83 0.62451 0.00014 0.00028 -0.00110 -0.00080 0.62371 D84 2.71693 -0.00010 0.00041 -0.00091 -0.00048 2.71645 D85 -1.43545 -0.00003 0.00020 -0.00084 -0.00063 -1.43608 D86 2.71485 0.00048 -0.00058 -0.00172 -0.00229 2.71257 D87 -1.47591 0.00023 -0.00045 -0.00153 -0.00197 -1.47788 D88 0.65489 0.00030 -0.00066 -0.00146 -0.00212 0.65278 D89 -1.44216 0.00024 0.00024 -0.00121 -0.00098 -1.44314 D90 0.65026 -0.00000 0.00036 -0.00102 -0.00066 0.64960 D91 2.78107 0.00007 0.00016 -0.00095 -0.00081 2.78026 D92 -1.53922 0.00035 -0.00401 0.00150 -0.00251 -1.54173 D93 0.44548 -0.00012 -0.00374 0.00135 -0.00239 0.44309 D94 2.55061 0.00043 -0.00333 0.00110 -0.00223 2.54838 D95 2.64220 -0.00097 -0.00454 0.00117 -0.00337 2.63883 D96 -1.65629 -0.00143 -0.00427 0.00103 -0.00324 -1.65953 D97 0.44884 -0.00088 -0.00386 0.00078 -0.00308 0.44575 D98 0.50461 0.00001 -0.00416 0.00114 -0.00302 0.50159 D99 2.48930 -0.00045 -0.00390 0.00099 -0.00290 2.48640 D100 -1.68875 0.00010 -0.00349 0.00074 -0.00274 -1.69149 D101 1.41458 -0.00011 0.00208 0.00007 0.00215 1.41673 D102 -0.69491 0.00008 0.00198 -0.00019 0.00179 -0.69312 D103 -2.82611 -0.00001 0.00207 -0.00010 0.00198 -2.82414 D104 -0.63506 -0.00006 0.00197 -0.00012 0.00184 -0.63321 D105 -2.74455 0.00013 0.00187 -0.00038 0.00149 -2.74306 D106 1.40743 0.00004 0.00196 -0.00029 0.00167 1.40911 D107 -2.73212 -0.00027 0.00161 -0.00008 0.00151 -2.73061 D108 1.44157 -0.00008 0.00151 -0.00034 0.00116 1.44273 D109 -0.68963 -0.00016 0.00160 -0.00026 0.00134 -0.68829 D110 0.00101 0.00002 0.00090 0.00014 0.00104 0.00205 D111 3.11008 0.00008 0.00124 -0.00064 0.00061 3.11069 D112 -3.13747 -0.00016 0.00055 0.00115 0.00170 -3.13577 D113 -0.02840 -0.00009 0.00089 0.00037 0.00127 -0.02713 D114 -0.01873 -0.00001 -0.00190 -0.00005 -0.00195 -0.02068 D115 -3.12030 -0.00007 -0.00232 0.00093 -0.00139 -3.12169 D116 3.13066 0.00015 -0.00117 0.00036 -0.00081 3.12985 D117 0.02909 0.00009 -0.00159 0.00134 -0.00025 0.02884 Item Value Threshold Converged? Maximum Force 0.004863 0.002500 NO RMS Force 0.000784 0.001667 YES Maximum Displacement 0.058667 0.010000 NO RMS Displacement 0.015964 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.862699 0.000000 3 P 2.771431 5.233078 0.000000 4 O 1.599529 1.663261 4.092725 0.000000 5 O 1.627815 3.724648 1.659934 2.549762 0.000000 6 O 3.912527 1.597162 6.467695 2.420080 4.891522 7 O 1.579332 3.996554 3.263464 2.473652 2.556813 8 O 3.130469 1.607880 5.571620 2.576795 4.357943 9 O 3.301600 5.366884 1.586281 4.639447 2.553802 10 O 4.067302 6.153790 1.587586 5.090255 2.558662 11 O 8.674529 6.250683 11.104448 7.104885 9.459468 12 O 6.216683 4.334178 8.846657 4.785767 7.296361 13 O 1.497003 3.136474 3.178641 2.600643 2.557224 14 O 3.617855 1.470221 5.375079 2.640885 3.910321 15 O 3.087436 5.896320 1.486075 4.524423 2.554806 16 O 8.611742 8.244508 11.089609 8.234410 10.207684 17 N 4.148286 4.071882 6.699906 3.965743 5.774108 18 N 7.565389 6.014646 10.301371 6.400653 8.899715 19 N 5.481004 4.360194 8.231075 4.611006 6.976778 20 N 6.384502 6.082443 8.902561 6.063438 7.998780 21 N 8.940380 7.807287 11.639457 8.039187 10.408446 22 C 5.283379 2.637993 7.793583 3.826594 6.216386 23 C 7.496496 5.586339 10.180519 6.128916 8.660369 24 C 6.251728 3.891218 8.766418 4.709766 7.147540 25 C 7.697884 5.171794 10.221186 6.180433 8.606204 26 C 8.076486 5.760384 10.750403 6.672104 9.200459 27 C 5.314882 4.803408 7.948597 4.845156 6.914967 28 C 6.783529 5.552206 9.524633 5.829459 8.240771 29 C 7.605434 7.073412 10.174745 7.116511 9.194057 30 C 7.739744 6.778682 10.426684 6.959587 9.259739 31 C 8.811540 7.388724 11.535281 7.719458 10.182761 32 H 2.129998 4.840988 2.793448 3.317422 2.611534 33 H 2.695893 2.158625 4.893980 2.684204 3.891940 34 H 4.552433 6.762330 2.142683 5.545473 3.094158 35 H 2.869004 4.784067 2.140497 4.205245 2.615646 36 H 8.646054 6.195873 10.934021 7.052675 9.275697 37 H 3.722581 3.240239 6.333524 3.425722 5.310850 38 H 4.486730 4.819520 6.800272 4.627790 6.098617 39 H 4.816115 3.550739 7.574925 3.767450 6.220734 40 H 5.595998 2.775300 7.888710 4.162214 6.308113 41 H 5.577064 3.012678 8.174490 4.291827 6.685295 42 H 8.215584 6.399095 10.831775 6.814785 9.295032 43 H 6.269579 4.047922 8.603689 4.675491 6.953326 44 H 7.905025 5.186963 10.357597 6.423901 8.758727 45 H 9.165781 6.837667 11.839034 7.757050 10.283732 46 H 7.828314 5.500879 10.533159 6.532624 9.043596 47 H 9.672518 8.124549 12.382067 8.494402 10.978950 6 7 8 9 10 6 O 0.000000 7 O 4.586603 0.000000 8 O 2.513712 4.192817 0.000000 9 O 6.811463 4.186621 5.396383 0.000000 10 O 7.375803 4.579221 6.750300 2.458478 0.000000 11 O 4.829725 9.093266 6.970538 11.537427 11.768303 12 O 2.747299 6.354897 4.839536 9.371649 9.770575 13 O 4.415206 2.654164 2.702968 2.969263 4.596660 14 O 2.635873 4.978586 2.632895 5.347805 5.986744 15 O 6.928098 2.830940 6.088706 2.658971 2.627708 16 O 7.464725 8.073375 7.418252 11.366199 12.547122 17 N 3.960663 4.045228 3.120918 6.855318 8.154985 18 N 4.593827 7.449623 5.966154 10.754408 11.427538 19 N 3.389451 5.413081 3.923012 8.553992 9.508346 20 N 5.517136 6.004274 5.190969 9.120645 10.364231 21 N 6.554279 8.584927 7.440090 12.064805 12.904533 22 C 1.448172 6.015611 3.247664 8.004658 8.646418 23 C 4.037025 7.568063 5.856878 10.654841 11.158360 24 C 2.393158 6.713109 4.618225 9.176535 9.556942 25 C 3.789634 8.206734 5.703764 10.530593 11.001328 26 C 4.330685 8.411250 5.946442 11.043037 11.695838 27 C 4.236664 5.101694 4.008954 8.185938 9.357414 28 C 4.359005 6.605591 5.225230 9.909712 10.768528 29 C 6.251630 7.163811 6.317521 10.466488 11.596949 30 C 5.684746 7.401177 6.274267 10.795359 11.746776 31 C 5.986992 8.569332 7.248415 12.005199 12.697212 32 H 5.540908 0.989396 4.999576 3.853538 4.108696 33 H 3.350075 3.864785 0.990264 4.563349 6.146112 34 H 7.859769 4.768544 7.421942 3.280019 0.972812 35 H 6.245903 3.889721 4.593972 0.982614 3.304011 36 H 4.883923 9.148554 7.092017 11.381895 11.477878 37 H 3.325690 4.007407 2.133933 6.361994 7.738978 38 H 4.901806 4.294725 3.701267 6.849575 8.327331 39 H 2.462651 4.839090 3.430723 7.976349 8.766026 40 H 2.089651 6.535381 3.558962 8.002658 8.598054 41 H 2.071957 6.302024 3.047926 8.240973 9.158795 42 H 4.809883 8.185206 6.820971 11.416694 11.736134 43 H 2.653000 6.716966 5.093105 9.136849 9.240071 44 H 4.037638 8.600083 5.648374 10.519912 11.105446 45 H 5.411497 9.470386 7.003483 12.131821 12.771400 46 H 4.237607 8.238912 5.410676 10.690234 11.564802 47 H 6.645948 9.445715 8.106475 12.891446 13.480620 11 12 13 14 15 11 O 0.000000 12 O 3.111849 0.000000 13 O 9.235354 6.818395 0.000000 14 O 6.575686 5.280530 3.805570 0.000000 15 O 11.555409 9.034092 3.591289 6.346819 0.000000 16 O 8.894281 6.439247 8.544525 9.649351 10.589256 17 N 7.691539 4.802955 3.954276 5.485114 6.496867 18 N 4.345465 2.338553 7.943608 7.157464 10.259826 19 N 5.712048 2.867819 5.653604 5.722608 8.153702 20 N 7.977667 5.196975 6.260614 7.500385 8.523009 21 N 6.391027 4.555428 9.177327 9.071247 11.377424 22 C 3.747099 2.425114 5.597642 3.223322 8.331929 23 C 2.922156 1.427635 7.982858 6.521850 10.310084 24 C 2.460257 1.436047 6.792160 4.486189 9.186468 25 C 1.420107 2.388988 8.102488 5.599133 10.682810 26 C 2.367027 2.354001 8.379908 6.468685 11.050130 27 C 7.099478 4.231192 5.271374 6.226789 7.714683 28 C 5.405990 2.866390 7.025925 6.843320 9.396119 29 C 7.837895 5.284270 7.593024 8.472389 9.775255 30 C 6.521627 4.180746 7.892902 8.111428 10.155024 31 C 5.163066 3.651388 9.163144 8.547393 11.394686 32 H 10.052622 7.329178 3.018839 5.688907 1.997016 33 H 7.938846 5.738126 1.876879 2.969185 5.420703 34 H 12.150441 10.106684 5.254443 6.681788 2.677584 35 H 11.021579 8.802074 2.162820 4.892738 2.999069 36 H 0.970245 3.600707 9.264454 6.328089 11.474221 37 H 7.333455 4.629249 3.394940 4.595375 6.354228 38 H 8.675874 5.799240 4.070121 6.175033 6.479889 39 H 5.256200 2.280263 5.167094 4.905804 7.590024 40 H 3.933089 3.373024 5.856578 2.817665 8.604519 41 H 4.153547 2.736046 5.639446 3.728690 8.659697 42 H 2.798358 2.073283 8.832521 7.276105 10.924700 43 H 2.556928 2.056422 6.998692 4.452476 9.067505 44 H 2.087267 3.294938 8.164282 5.396540 10.942866 45 H 2.497501 3.300087 9.461910 7.490742 12.129105 46 H 3.313350 2.789831 7.943031 6.256319 10.841868 47 H 4.975462 4.090992 10.088292 9.196257 12.273956 16 17 18 19 20 16 O 0.000000 17 N 4.619189 0.000000 18 N 4.598900 4.803844 0.000000 19 N 4.090055 2.327880 2.489602 0.000000 20 N 2.299904 2.322678 4.091646 2.395432 0.000000 21 N 3.059437 5.457949 2.253702 3.580352 3.764620 22 C 7.640850 4.734468 4.238560 3.636180 5.910536 23 C 6.021245 5.441038 1.451286 3.185903 5.249079 24 C 7.615424 5.460401 3.528142 3.816276 6.207600 25 C 8.012374 6.504920 3.689774 4.628195 6.905286 26 C 6.778321 6.065173 2.526079 3.937237 5.978194 27 C 3.475840 1.381774 3.667363 1.396672 1.294215 28 C 3.598738 3.565282 1.374355 1.378792 2.733112 29 C 1.218717 3.643627 3.607366 2.872187 1.418831 30 C 2.385110 4.098389 2.214378 2.428045 2.421275 31 C 4.268245 5.743477 1.395983 3.552110 4.495208 32 H 8.745225 4.822646 8.391144 6.336929 6.727510 33 H 7.809635 3.313931 6.803483 4.606649 5.530585 34 H 12.833683 8.583318 11.749822 9.894945 10.714994 35 H 10.580965 6.054401 10.075562 7.814626 8.322827 36 H 9.691636 8.125356 5.162516 6.297830 8.632862 37 H 5.418127 1.014179 4.983357 2.536446 3.135780 38 H 4.601318 1.012084 5.623589 3.202179 2.411176 39 H 5.042773 2.526792 2.784764 1.014366 3.263464 40 H 8.681014 5.599552 5.247019 4.697878 6.915425 41 H 7.007734 4.305122 3.955983 3.193345 5.311986 42 H 6.580089 6.346169 2.060931 4.098044 6.041872 43 H 8.449062 6.113324 4.325752 4.623570 7.010222 44 H 8.600938 6.855140 4.530198 5.180740 7.399700 45 H 7.179525 7.018121 3.029701 4.828196 6.684943 46 H 6.316830 5.518634 2.654888 3.541824 5.425484 47 H 5.188546 6.784871 2.159264 4.544138 5.574186 21 22 23 24 25 21 N 0.000000 22 C 6.328065 0.000000 23 C 3.634130 3.423448 0.000000 24 C 5.770778 1.523106 2.352282 0.000000 25 C 5.812871 2.553161 2.375273 1.548347 0.000000 26 C 4.441491 3.249751 1.536005 2.387831 1.527434 27 C 4.086750 4.714190 4.552774 5.125785 5.974625 28 C 2.261271 4.301856 2.561496 4.039489 4.508272 29 C 2.587969 6.432767 4.975830 6.435247 6.907416 30 C 1.383904 5.651541 3.640045 5.383690 5.705747 31 C 1.303713 5.600376 2.526677 4.814962 4.725436 32 H 9.438084 6.973505 8.539597 7.683135 9.184211 33 H 8.145516 4.207737 6.777670 5.565042 6.687501 34 H 13.188126 9.174562 11.497611 9.973674 11.453667 35 H 11.334723 7.397690 10.032303 8.630277 9.942853 36 H 7.274769 3.853902 3.715127 2.685989 1.961851 37 H 5.948642 4.075953 5.387046 5.027163 6.078875 38 H 5.980234 5.683746 6.371431 6.461180 7.469669 39 H 4.315709 2.905627 3.038117 3.122801 4.197479 40 H 7.353235 1.095338 4.308673 2.164475 2.866864 41 H 5.856064 1.095111 3.403247 2.177302 2.777842 42 H 3.923650 4.243687 1.096275 2.928164 2.806749 43 H 6.571682 2.146337 3.087664 1.096669 2.196938 44 H 6.565030 2.625717 3.347950 2.209921 1.099887 45 H 4.589381 4.288706 2.206225 3.349326 2.181449 46 H 4.339334 3.149849 2.168939 2.805610 2.178837 47 H 2.130376 6.129448 2.795687 5.143327 4.815912 26 27 28 29 30 26 C 0.000000 27 C 5.260009 0.000000 28 C 3.462848 2.333927 0.000000 29 C 5.755079 2.377758 2.464387 0.000000 30 C 4.477072 2.720111 1.378371 1.468837 0.000000 31 C 3.381347 4.455432 2.193658 3.578513 2.134700 32 H 9.399888 5.921497 7.517630 7.909181 8.243472 33 H 6.922377 4.436704 5.957423 6.775554 6.910436 34 H 12.135175 9.743505 11.110135 11.909709 12.059061 35 H 10.375754 7.400568 9.185145 9.685425 10.044762 36 H 3.224071 7.668723 6.143176 8.598876 7.326756 37 H 5.814385 2.045759 3.883442 4.382751 4.638323 38 H 6.971606 1.984625 4.313538 3.828802 4.596762 39 H 3.833147 2.097939 2.073221 3.830376 3.300376 40 H 3.884125 5.708428 5.372294 7.479033 6.709822 41 H 3.033350 4.190356 3.860641 5.828786 5.122382 42 H 2.178834 5.428809 3.333594 5.623229 4.221196 43 H 3.286904 5.893197 4.881737 7.269097 6.221850 44 H 2.199364 6.440844 5.202696 7.496724 6.385017 45 H 1.091935 6.109453 4.131221 6.268992 4.920333 46 H 1.094801 4.735557 3.211738 5.295884 4.173830 47 H 3.502161 5.520188 3.222849 4.607363 3.192492 31 32 33 34 35 31 C 0.000000 32 H 9.475332 0.000000 33 H 8.052186 4.537614 0.000000 34 H 12.985745 4.191745 6.856352 0.000000 35 H 11.312497 3.721172 3.704704 4.109866 0.000000 36 H 6.058617 10.082466 8.032677 11.857052 10.926466 37 H 6.067617 4.831363 2.405079 8.255696 5.526696 38 H 6.436005 4.919008 3.662875 8.755222 6.022136 39 H 4.044973 5.805035 4.172298 9.145876 7.295778 40 H 6.579471 7.447406 4.451660 9.180592 7.441209 41 H 5.256384 7.262684 4.035875 9.732668 7.533041 42 H 2.679906 9.134876 7.730508 12.009966 10.848203 43 H 5.568185 7.647164 5.974375 9.599727 8.694842 44 H 5.554448 9.567175 6.622705 11.632937 9.911876 45 H 3.468234 10.457523 7.978878 13.202203 11.460272 46 H 3.529104 9.222652 6.368533 12.063865 9.956970 47 H 1.082624 10.358342 8.950821 13.751191 12.222854 36 37 38 39 40 36 H 0.000000 37 H 7.693714 0.000000 38 H 9.122658 1.699120 0.000000 39 H 5.721667 2.490880 3.520462 0.000000 40 H 3.813751 4.832251 6.502945 3.971962 0.000000 41 H 4.445190 3.632576 5.198362 2.724764 1.789533 42 H 3.592124 6.355691 7.272635 3.919118 5.041440 43 H 2.436200 5.679568 7.120532 3.808906 2.460776 44 H 2.339294 6.299372 7.782004 4.768959 2.580327 45 H 3.436063 6.817166 7.890358 4.832362 4.818735 46 H 4.078500 5.221857 6.361392 3.596753 3.805302 47 H 5.897527 7.064332 7.503614 4.927143 7.033822 41 42 43 44 45 41 H 0.000000 42 H 4.386889 0.000000 43 H 3.070179 3.359883 0.000000 44 H 2.719639 3.870494 2.809017 0.000000 45 H 4.056764 2.438211 4.116952 2.709605 0.000000 46 H 2.573945 3.058782 3.853787 2.447378 1.780245 47 H 5.868869 2.571571 5.807159 5.675501 3.284769 46 47 46 H 0.000000 47 H 3.876081 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.123616 0.352780 -0.189113 2 15 0 -1.170397 -1.480408 0.820541 3 15 0 -5.874958 0.377473 -0.521284 4 8 0 -1.920972 -0.674827 -0.426100 5 8 0 -4.455725 -0.477785 -0.619728 6 8 0 0.248255 -1.610797 0.098495 7 8 0 -2.889097 1.410935 -1.337851 8 8 0 -0.920333 -0.338503 1.924534 9 8 0 -6.190196 0.406359 1.033090 10 8 0 -6.972846 -0.640617 -1.049076 11 8 0 4.239022 -4.202158 -0.729074 12 8 0 2.761755 -1.476986 -1.002444 13 8 0 -3.257012 0.826120 1.224808 14 8 0 -1.849597 -2.709495 1.255953 15 8 0 -5.708759 1.652851 -1.265736 16 8 0 4.333704 4.634019 0.281492 17 7 0 0.402900 2.275146 0.848418 18 7 0 4.422316 0.139241 -0.687525 19 7 0 2.294486 1.089808 0.188190 20 7 0 2.402903 3.438644 0.645695 21 7 0 5.645643 2.031645 -0.649432 22 6 0 1.311308 -2.369689 0.723958 23 6 0 4.164760 -1.282485 -0.823875 24 6 0 2.336686 -2.687142 -0.356632 25 6 0 3.615310 -3.345821 0.216640 26 6 0 4.536211 -2.140326 0.394913 27 6 0 1.755068 2.320964 0.567633 28 6 0 3.613780 1.142311 -0.209017 29 6 0 3.758755 3.560044 0.245683 30 6 0 4.368317 2.295606 -0.186883 31 6 0 5.646314 0.760902 -0.940771 32 1 0 -3.745243 1.847059 -1.573889 33 1 0 -1.769780 0.126637 2.131193 34 1 0 -7.244769 -0.428032 -1.958597 35 1 0 -5.389266 0.655955 1.544698 36 1 0 3.659182 -4.962380 -0.894066 37 1 0 0.075145 1.462116 1.358435 38 1 0 0.080146 3.156196 1.227754 39 1 0 1.692485 0.363665 -0.184970 40 1 0 0.904743 -3.293775 1.148853 41 1 0 1.746097 -1.759165 1.522385 42 1 0 4.702943 -1.624839 -1.715488 43 1 0 1.868240 -3.325711 -1.115230 44 1 0 3.419248 -3.872720 1.161991 45 1 0 5.587839 -2.433997 0.407505 46 1 0 4.306751 -1.597233 1.317402 47 1 0 6.478421 0.198043 -1.344334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2079002 0.0636449 0.0523285 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4101.4760497633 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66953233 A.U. after 10 cycles Convg = 0.9834D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004155990 RMS 0.000825309 Step number 57 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 5.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00317 0.00421 0.00592 0.00690 0.00709 Eigenvalues --- 0.01016 0.01207 0.01282 0.01396 0.01782 Eigenvalues --- 0.02042 0.02249 0.02329 0.02383 0.02464 Eigenvalues --- 0.02699 0.02920 0.03045 0.03131 0.03158 Eigenvalues --- 0.03477 0.03729 0.03815 0.04340 0.04784 Eigenvalues --- 0.04988 0.05208 0.05392 0.05525 0.05622 Eigenvalues --- 0.05739 0.05895 0.05951 0.06068 0.06499 Eigenvalues --- 0.06867 0.07422 0.07587 0.07740 0.08644 Eigenvalues --- 0.09467 0.11409 0.11622 0.11695 0.12138 Eigenvalues --- 0.13775 0.14247 0.14517 0.14708 0.15103 Eigenvalues --- 0.15353 0.15701 0.15934 0.15992 0.16022 Eigenvalues --- 0.16244 0.16373 0.16446 0.16862 0.16982 Eigenvalues --- 0.17607 0.17894 0.18357 0.18694 0.20131 Eigenvalues --- 0.20856 0.20931 0.21533 0.22341 0.23620 Eigenvalues --- 0.23722 0.23944 0.24395 0.24619 0.24882 Eigenvalues --- 0.25005 0.25029 0.25213 0.25719 0.26128 Eigenvalues --- 0.27554 0.27695 0.28400 0.30789 0.33156 Eigenvalues --- 0.33911 0.34069 0.34276 0.34317 0.34386 Eigenvalues --- 0.34443 0.34493 0.37327 0.38588 0.39657 Eigenvalues --- 0.40503 0.41730 0.43830 0.44187 0.45347 Eigenvalues --- 0.48107 0.48647 0.51077 0.51592 0.53996 Eigenvalues --- 0.55423 0.56406 0.57190 0.59641 0.61059 Eigenvalues --- 0.61298 0.61562 0.64047 0.64733 0.67080 Eigenvalues --- 0.74484 0.75521 0.76976 0.78900 0.79527 Eigenvalues --- 0.84522 0.88036 0.91910 0.94175 0.95691 Eigenvalues --- 0.97464 0.98166 0.99774 1.00026 1.02094 Eigenvalues --- 1.04475 1.16300 1.21812 3.11807 21.93441 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.82778 -0.82778 Cosine: 0.960 > 0.500 Length: 1.042 GDIIS step was calculated using 2 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.01209926 RMS(Int)= 0.00006730 Iteration 2 RMS(Cart)= 0.00021672 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02267 0.00014 -0.00085 0.00010 -0.00075 3.02192 R2 3.07612 -0.00007 0.00044 0.00062 0.00106 3.07718 R3 2.98450 0.00010 -0.00093 -0.00036 -0.00129 2.98321 R4 2.82893 -0.00027 -0.00056 -0.00048 -0.00104 2.82788 R5 3.14311 0.00083 -0.00048 0.00082 0.00034 3.14345 R6 3.01820 0.00129 0.00000 0.00086 0.00087 3.01906 R7 3.03845 0.00017 0.00004 -0.00006 -0.00002 3.03843 R8 2.77832 -0.00000 -0.00006 0.00005 -0.00001 2.77830 R9 3.13682 -0.00111 -0.00133 -0.00184 -0.00318 3.13364 R10 2.99764 0.00046 0.00078 0.00122 0.00200 2.99964 R11 3.00010 0.00036 -0.00026 0.00011 -0.00015 2.99995 R12 2.80828 0.00010 0.00009 0.00021 0.00030 2.80858 R13 2.73665 0.00126 0.00202 0.00198 0.00400 2.74065 R14 1.86969 0.00011 -0.00032 0.00050 0.00018 1.86986 R15 1.87133 -0.00026 -0.00024 0.00048 0.00025 1.87157 R16 1.85687 -0.00004 -0.00061 -0.00069 -0.00130 1.85557 R17 1.83835 -0.00003 -0.00004 0.00010 0.00006 1.83841 R18 2.68361 -0.00004 -0.00003 -0.00013 -0.00016 2.68346 R19 1.83350 -0.00001 0.00002 0.00003 0.00005 1.83355 R20 2.69784 0.00143 0.00047 0.00031 0.00078 2.69862 R21 2.71374 0.00044 -0.00043 -0.00064 -0.00107 2.71266 R22 2.30304 0.00015 0.00025 0.00026 0.00050 2.30354 R23 2.61117 0.00040 -0.00316 -0.00055 -0.00371 2.60747 R24 1.91652 0.00036 -0.00034 0.00042 0.00007 1.91659 R25 1.91256 0.00084 -0.00004 0.00081 0.00077 1.91333 R26 2.74253 -0.00001 -0.00061 0.00001 -0.00059 2.74194 R27 2.59715 -0.00037 -0.00024 0.00026 0.00002 2.59717 R28 2.63802 0.00017 0.00035 0.00031 0.00066 2.63868 R29 2.63933 -0.00067 0.00067 -0.00017 0.00049 2.63982 R30 2.60554 -0.00106 -0.00023 -0.00061 -0.00084 2.60470 R31 1.91687 0.00001 -0.00003 0.00006 0.00004 1.91691 R32 2.44571 -0.00021 0.00069 0.00023 0.00092 2.44664 R33 2.68120 -0.00048 -0.00144 -0.00103 -0.00247 2.67873 R34 2.61520 -0.00019 0.00010 0.00009 0.00019 2.61539 R35 2.46366 -0.00023 0.00000 -0.00010 -0.00010 2.46356 R36 2.87825 0.00096 0.00005 -0.00030 -0.00025 2.87801 R37 2.06989 -0.00004 -0.00018 -0.00024 -0.00042 2.06947 R38 2.06946 0.00004 -0.00017 -0.00002 -0.00019 2.06927 R39 2.90263 -0.00012 -0.00005 -0.00007 -0.00012 2.90251 R40 2.07166 0.00001 -0.00006 -0.00003 -0.00009 2.07157 R41 2.92595 0.00008 0.00016 0.00012 0.00028 2.92623 R42 2.07240 0.00003 0.00002 0.00003 0.00005 2.07246 R43 2.88643 -0.00057 0.00019 0.00020 0.00039 2.88683 R44 2.07849 0.00001 0.00002 0.00009 0.00011 2.07859 R45 2.06346 -0.00001 0.00003 -0.00003 -0.00000 2.06345 R46 2.06887 0.00002 -0.00005 0.00005 -0.00000 2.06887 R47 2.60474 0.00019 -0.00036 0.00012 -0.00023 2.60451 R48 2.77570 -0.00018 0.00027 0.00009 0.00036 2.77606 R49 2.04586 -0.00003 -0.00006 -0.00003 -0.00009 2.04577 A1 1.82172 -0.00004 -0.00067 -0.00117 -0.00184 1.81988 A2 1.78342 0.00200 0.00132 0.00306 0.00438 1.78780 A3 1.99333 -0.00120 0.00055 -0.00045 0.00010 1.99343 A4 1.84519 -0.00064 -0.00137 -0.00128 -0.00265 1.84254 A5 1.91587 -0.00006 0.00066 -0.00034 0.00032 1.91619 A6 2.08102 0.00002 -0.00064 0.00006 -0.00059 2.08043 A7 1.67250 0.00392 0.00124 0.00157 0.00281 1.67532 A8 1.81402 -0.00047 0.00014 -0.00110 -0.00096 1.81306 A9 2.00248 -0.00138 -0.00020 0.00022 0.00002 2.00250 A10 1.80312 0.00064 -0.00018 0.00095 0.00077 1.80389 A11 2.06687 -0.00219 -0.00032 -0.00176 -0.00209 2.06478 A12 2.05129 0.00029 -0.00037 0.00037 0.00000 2.05129 A13 1.81049 0.00013 0.00080 0.00121 0.00200 1.81250 A14 1.81434 -0.00016 0.00073 0.00057 0.00130 1.81564 A15 1.89321 -0.00027 -0.00043 -0.00080 -0.00123 1.89198 A16 1.77217 0.00020 -0.00103 -0.00130 -0.00233 1.76984 A17 2.09148 -0.00016 0.00020 -0.00039 -0.00019 2.09129 A18 2.05010 0.00025 -0.00006 0.00093 0.00087 2.05097 A19 2.14053 0.00416 0.00313 0.00298 0.00611 2.14664 A20 2.00545 -0.00145 -0.00055 -0.00003 -0.00058 2.00488 A21 2.09387 -0.00352 -0.00203 -0.00305 -0.00508 2.08880 A22 1.91810 -0.00059 -0.00120 -0.00042 -0.00162 1.91648 A23 1.92140 0.00026 0.00104 0.00088 0.00192 1.92333 A24 1.93139 -0.00023 0.00032 0.00020 0.00052 1.93191 A25 1.94334 0.00026 -0.00009 0.00100 0.00091 1.94425 A26 1.89996 0.00004 -0.00013 0.00027 0.00015 1.90010 A27 1.92778 -0.00028 0.00012 0.00021 0.00033 1.92811 A28 2.03199 -0.00060 0.00454 -0.00375 0.00075 2.03274 A29 1.93838 0.00045 0.00521 -0.00369 0.00147 1.93986 A30 1.98923 0.00009 0.00373 -0.00598 -0.00232 1.98690 A31 2.26958 0.00109 -0.00072 -0.00048 -0.00121 2.26838 A32 2.18317 -0.00088 0.00075 0.00105 0.00180 2.18496 A33 1.82758 -0.00021 -0.00012 -0.00017 -0.00029 1.82729 A34 1.99791 -0.00009 0.00032 0.00050 0.00081 1.99872 A35 2.09643 0.00007 0.00051 -0.00002 0.00048 2.09691 A36 2.08191 0.00003 0.00071 0.00101 0.00171 2.08361 A37 2.13558 -0.00009 0.00056 0.00049 0.00105 2.13663 A38 1.83494 -0.00014 0.00008 0.00010 0.00018 1.83511 A39 1.87233 0.00377 0.00040 -0.00026 0.00013 1.87247 A40 1.91471 -0.00159 -0.00043 -0.00011 -0.00054 1.91417 A41 1.89039 -0.00083 -0.00116 -0.00096 -0.00212 1.88827 A42 1.92757 -0.00233 0.00022 0.00007 0.00029 1.92786 A43 1.94569 0.00064 0.00055 0.00070 0.00125 1.94694 A44 1.91228 0.00038 0.00038 0.00051 0.00089 1.91316 A45 1.89613 0.00103 -0.00104 -0.00040 -0.00144 1.89469 A46 1.83466 0.00002 0.00000 -0.00061 -0.00060 1.83406 A47 1.91577 -0.00031 -0.00014 0.00001 -0.00013 1.91564 A48 2.01490 -0.00031 0.00012 0.00147 0.00160 2.01650 A49 1.87048 -0.00056 0.00038 0.00025 0.00063 1.87110 A50 1.93074 0.00016 0.00062 -0.00078 -0.00017 1.93057 A51 1.92057 0.00221 0.00049 -0.00023 0.00026 1.92083 A52 1.85517 -0.00043 0.00024 -0.00030 -0.00006 1.85512 A53 1.88183 -0.00028 -0.00058 0.00046 -0.00012 1.88172 A54 1.96268 -0.00098 -0.00009 -0.00139 -0.00148 1.96119 A55 1.90133 -0.00068 -0.00030 0.00123 0.00092 1.90226 A56 1.94029 0.00025 0.00024 0.00025 0.00050 1.94079 A57 1.95266 -0.00005 0.00011 0.00032 0.00043 1.95309 A58 1.86381 -0.00090 -0.00013 0.00030 0.00017 1.86398 A59 1.94099 0.00018 -0.00029 0.00012 -0.00017 1.94082 A60 1.77762 0.00082 0.00040 -0.00054 -0.00014 1.77747 A61 1.95499 -0.00039 0.00008 -0.00018 -0.00010 1.95489 A62 1.96626 0.00036 -0.00012 -0.00004 -0.00016 1.96610 A63 1.77457 -0.00029 0.00026 -0.00045 -0.00019 1.77437 A64 1.97388 -0.00005 0.00010 0.00018 0.00029 1.97416 A65 1.91863 0.00021 -0.00018 -0.00010 -0.00028 1.91835 A66 1.94952 -0.00033 0.00005 -0.00001 0.00003 1.94956 A67 1.94281 0.00052 -0.00017 0.00024 0.00007 1.94288 A68 1.90239 -0.00005 -0.00005 0.00012 0.00007 1.90246 A69 1.98659 -0.00085 0.00044 -0.00033 0.00011 1.98670 A70 2.10159 0.00052 0.00056 0.00104 0.00160 2.10319 A71 2.19483 0.00033 -0.00097 -0.00072 -0.00169 2.19314 A72 2.25936 -0.00017 -0.00056 -0.00003 -0.00060 2.25876 A73 1.86943 0.00011 0.00031 0.00008 0.00038 1.86982 A74 2.15439 0.00006 0.00025 -0.00006 0.00020 2.15459 A75 2.11524 0.00006 0.00020 0.00001 0.00020 2.11545 A76 2.17910 0.00015 -0.00058 -0.00013 -0.00071 2.17839 A77 1.98881 -0.00021 0.00038 0.00013 0.00050 1.98931 A78 1.91803 -0.00000 -0.00011 -0.00007 -0.00018 1.91785 A79 2.27269 0.00001 0.00049 0.00037 0.00086 2.27355 A80 2.09189 -0.00000 -0.00040 -0.00027 -0.00067 2.09122 A81 1.97476 0.00024 -0.00014 0.00006 -0.00008 1.97468 A82 2.10599 -0.00009 -0.00012 -0.00005 -0.00017 2.10582 A83 2.20241 -0.00015 0.00026 -0.00000 0.00026 2.20267 D1 -1.80149 -0.00035 0.00006 0.00669 0.00675 -1.79474 D2 2.56238 -0.00034 0.00129 0.00738 0.00867 2.57106 D3 0.29074 -0.00111 0.00073 0.00524 0.00597 0.29671 D4 -3.10705 -0.00093 0.00238 0.00330 0.00569 -3.10136 D5 -1.23316 0.00102 0.00310 0.00577 0.00887 -1.22430 D6 1.03255 0.00055 0.00177 0.00471 0.00648 1.03903 D7 2.68913 0.00025 -0.00019 -0.00499 -0.00518 2.68394 D8 0.78768 -0.00024 0.00049 -0.00443 -0.00394 0.78373 D9 -1.37780 0.00039 0.00125 -0.00291 -0.00166 -1.37946 D10 -2.63505 -0.00213 0.00559 0.00346 0.00906 -2.62599 D11 -0.79731 -0.00042 0.00579 0.00471 0.01050 -0.78682 D12 1.46622 -0.00139 0.00528 0.00446 0.00974 1.47596 D13 -3.04835 0.00080 0.00509 0.01474 0.01983 -3.02852 D14 1.38761 0.00010 0.00463 0.01530 0.01993 1.40754 D15 -0.91488 0.00086 0.00557 0.01531 0.02087 -0.89400 D16 0.93552 -0.00202 -0.00142 -0.01106 -0.01248 0.92303 D17 2.67329 0.00222 -0.00010 -0.00942 -0.00952 2.66377 D18 -1.29827 0.00002 -0.00101 -0.01068 -0.01169 -1.30996 D19 -1.33498 0.00014 -0.00046 -0.00323 -0.00369 -1.33867 D20 3.10102 -0.00007 0.00015 -0.00240 -0.00225 3.09877 D21 0.90657 -0.00012 0.00003 -0.00341 -0.00338 0.90319 D22 0.82177 0.00005 0.00433 0.00784 0.01218 0.83395 D23 2.70067 -0.00001 0.00502 0.00839 0.01340 2.71407 D24 -1.29139 0.00041 0.00412 0.00816 0.01228 -1.27911 D25 -1.80340 0.00020 0.00474 0.01067 0.01541 -1.78799 D26 2.60389 0.00004 0.00401 0.00963 0.01364 2.61753 D27 0.28764 -0.00012 0.00471 0.01062 0.01533 0.30296 D28 2.82998 -0.00332 -0.00371 -0.01060 -0.01431 2.81567 D29 0.73570 -0.00184 -0.00396 -0.01047 -0.01443 0.72128 D30 -1.35087 -0.00088 -0.00347 -0.01045 -0.01392 -1.36479 D31 -1.16876 0.00032 0.00329 0.00424 0.00753 -1.16123 D32 -3.09958 -0.00014 0.00284 0.00456 0.00740 -3.09218 D33 1.03199 -0.00009 0.00326 0.00434 0.00760 1.03958 D34 -2.52461 -0.00072 -0.00026 -0.00171 -0.00197 -2.52658 D35 -0.35844 -0.00050 -0.00069 -0.00053 -0.00122 -0.35965 D36 1.71846 -0.00046 -0.00004 -0.00178 -0.00182 1.71664 D37 2.07431 0.00033 0.00199 -0.00287 -0.00087 2.07344 D38 -0.05530 0.00051 0.00168 -0.00087 0.00081 -0.05449 D39 -2.13726 0.00059 0.00156 -0.00125 0.00032 -2.13694 D40 0.70302 -0.00021 -0.00721 0.01380 0.00657 0.70959 D41 -2.45739 -0.00014 -0.00564 0.01319 0.00753 -2.44986 D42 3.01828 -0.00020 0.00791 -0.00256 0.00537 3.02366 D43 -0.14212 -0.00013 0.00948 -0.00318 0.00633 -0.13580 D44 0.48801 0.00052 0.00674 -0.00650 0.00023 0.48824 D45 -1.56679 -0.00005 0.00740 -0.00638 0.00102 -1.56576 D46 2.55692 0.00039 0.00622 -0.00657 -0.00035 2.55657 D47 -2.74751 0.00045 0.00521 0.00006 0.00527 -2.74224 D48 1.48088 -0.00012 0.00587 0.00019 0.00606 1.48694 D49 -0.67860 0.00032 0.00469 -0.00000 0.00468 -0.67392 D50 -0.08969 0.00004 -0.00181 0.00393 0.00211 -0.08757 D51 3.05599 -0.00004 -0.00122 0.00660 0.00538 3.06137 D52 3.13134 0.00015 -0.00056 -0.00168 -0.00224 3.12910 D53 -0.00617 0.00006 0.00003 0.00099 0.00102 -0.00515 D54 -3.05843 -0.00009 0.00026 -0.00533 -0.00507 -3.06350 D55 0.08878 -0.00001 -0.00005 -0.00504 -0.00510 0.08369 D56 0.00885 -0.00007 -0.00099 -0.00017 -0.00116 0.00769 D57 -3.12712 0.00000 -0.00130 0.00012 -0.00118 -3.12830 D58 3.04619 0.00007 0.00411 -0.00096 0.00315 3.04934 D59 -0.07541 -0.00001 0.00242 -0.00033 0.00209 -0.07332 D60 0.38825 0.00005 0.00069 -0.00436 -0.00368 0.38457 D61 -2.73335 -0.00003 -0.00100 -0.00373 -0.00473 -2.73808 D62 -3.09208 -0.00006 -0.00129 0.00279 0.00150 -3.09058 D63 0.04484 0.00004 -0.00196 -0.00028 -0.00224 0.04260 D64 -0.42981 -0.00002 0.00204 0.00586 0.00790 -0.42191 D65 2.70711 0.00008 0.00137 0.00279 0.00416 2.71127 D66 -3.03470 -0.00009 -0.00354 0.00009 -0.00345 -3.03815 D67 0.08569 -0.00003 -0.00175 -0.00060 -0.00235 0.08334 D68 3.09332 0.00010 0.00140 0.00157 0.00298 3.09629 D69 -0.05685 0.00003 0.00049 0.00191 0.00240 -0.05444 D70 0.00329 -0.00000 -0.00143 0.00136 -0.00008 0.00321 D71 -3.10088 -0.00007 -0.00100 0.00049 -0.00051 -3.10138 D72 -0.00754 0.00005 0.00149 -0.00072 0.00077 -0.00677 D73 3.12807 -0.00003 0.00182 -0.00103 0.00079 3.12886 D74 0.95203 0.00125 -0.01188 -0.00653 -0.01840 0.93362 D75 3.01652 0.00156 -0.01131 -0.00794 -0.01925 2.99727 D76 -1.10758 0.00071 -0.01128 -0.00769 -0.01897 -1.12655 D77 3.03808 0.00028 -0.01203 -0.00678 -0.01881 3.01927 D78 -1.18061 0.00059 -0.01147 -0.00819 -0.01966 -1.20027 D79 0.97847 -0.00026 -0.01144 -0.00794 -0.01938 0.95910 D80 -1.11484 -0.00042 -0.01102 -0.00560 -0.01662 -1.13146 D81 0.94965 -0.00011 -0.01045 -0.00701 -0.01746 0.93219 D82 3.10873 -0.00096 -0.01042 -0.00676 -0.01718 3.09155 D83 0.62371 0.00025 -0.00066 0.00165 0.00099 0.62470 D84 2.71645 -0.00035 -0.00040 0.00145 0.00104 2.71749 D85 -1.43608 -0.00029 -0.00052 0.00165 0.00113 -1.43495 D86 2.71257 0.00137 -0.00189 0.00158 -0.00031 2.71226 D87 -1.47788 0.00077 -0.00163 0.00138 -0.00025 -1.47813 D88 0.65278 0.00084 -0.00175 0.00159 -0.00017 0.65261 D89 -1.44314 0.00053 -0.00081 0.00238 0.00158 -1.44156 D90 0.64960 -0.00007 -0.00055 0.00218 0.00163 0.65123 D91 2.78026 -0.00001 -0.00067 0.00239 0.00172 2.78198 D92 -1.54173 0.00049 -0.00208 0.00170 -0.00038 -1.54211 D93 0.44309 -0.00013 -0.00198 0.00188 -0.00009 0.44299 D94 2.54838 0.00059 -0.00185 0.00143 -0.00042 2.54796 D95 2.63883 -0.00137 -0.00279 0.00299 0.00020 2.63903 D96 -1.65953 -0.00199 -0.00268 0.00317 0.00049 -1.65905 D97 0.44575 -0.00127 -0.00255 0.00272 0.00016 0.44592 D98 0.50159 0.00004 -0.00250 0.00221 -0.00029 0.50129 D99 2.48640 -0.00058 -0.00240 0.00239 -0.00001 2.48640 D100 -1.69149 0.00014 -0.00227 0.00194 -0.00033 -1.69182 D101 1.41673 -0.00030 0.00178 -0.00195 -0.00017 1.41655 D102 -0.69312 0.00009 0.00148 -0.00189 -0.00041 -0.69353 D103 -2.82414 0.00002 0.00164 -0.00221 -0.00057 -2.82471 D104 -0.63321 -0.00026 0.00153 -0.00218 -0.00065 -0.63387 D105 -2.74306 0.00013 0.00123 -0.00212 -0.00089 -2.74395 D106 1.40911 0.00005 0.00138 -0.00244 -0.00105 1.40805 D107 -2.73061 -0.00047 0.00125 -0.00162 -0.00037 -2.73098 D108 1.44273 -0.00008 0.00096 -0.00157 -0.00061 1.44212 D109 -0.68829 -0.00016 0.00111 -0.00188 -0.00077 -0.68906 D110 0.00205 -0.00004 0.00086 -0.00149 -0.00063 0.00142 D111 3.11069 0.00002 0.00050 -0.00071 -0.00021 3.11048 D112 -3.13577 -0.00012 0.00141 0.00099 0.00240 -3.13337 D113 -0.02713 -0.00006 0.00105 0.00177 0.00281 -0.02431 D114 -0.02068 0.00002 -0.00161 -0.00117 -0.00279 -0.02346 D115 -3.12169 -0.00005 -0.00115 -0.00212 -0.00326 -3.12495 D116 3.12985 0.00009 -0.00067 -0.00152 -0.00219 3.12766 D117 0.02884 0.00002 -0.00021 -0.00247 -0.00267 0.02617 Item Value Threshold Converged? Maximum Force 0.004156 0.002500 NO RMS Force 0.000825 0.001667 YES Maximum Displacement 0.055694 0.010000 NO RMS Displacement 0.012129 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.867279 0.000000 3 P 2.769968 5.234202 0.000000 4 O 1.599131 1.663441 4.089384 0.000000 5 O 1.628375 3.723159 1.658252 2.548075 0.000000 6 O 3.914919 1.597620 6.469127 2.423622 4.894099 7 O 1.578649 4.004572 3.252986 2.477179 2.554157 8 O 3.131302 1.607868 5.567005 2.575958 4.349836 9 O 3.305335 5.378930 1.587339 4.643738 2.555288 10 O 4.067281 6.153077 1.587505 5.088238 2.558557 11 O 8.679616 6.250204 11.104238 7.109860 9.460467 12 O 6.215894 4.327920 8.841103 4.783836 7.292001 13 O 1.496450 3.145451 3.181271 2.599934 2.557535 14 O 3.627890 1.470214 5.383150 2.641052 3.912164 15 O 3.082306 5.894605 1.486235 4.516581 2.552402 16 O 8.579326 8.222549 11.056210 8.204160 10.176108 17 N 4.120890 4.044711 6.676908 3.934028 5.746844 18 N 7.557106 6.004239 10.290508 6.391334 8.889809 19 N 5.466693 4.342657 8.216323 4.592900 6.960612 20 N 6.353455 6.059412 8.872623 6.032433 7.968383 21 N 8.921474 7.792829 11.618417 8.020904 10.389293 22 C 5.288203 2.636331 7.792896 3.829294 6.214278 23 C 7.494156 5.579663 10.174384 6.125700 8.655339 24 C 6.255078 3.888769 8.764030 4.712222 7.145632 25 C 7.700690 5.169258 10.219148 6.182380 8.604194 26 C 8.074659 5.753996 10.745034 6.669202 9.194997 27 C 5.288632 4.779892 7.924059 4.816461 6.888595 28 C 6.769333 5.537289 9.509128 5.813570 8.225404 29 C 7.575841 7.051833 10.144789 7.087773 9.165004 30 C 7.718542 6.761709 10.404331 6.938273 9.238346 31 C 8.799499 7.377860 11.520630 7.707540 10.169922 32 H 2.128332 4.846477 2.777192 3.318637 2.604964 33 H 2.692610 2.160037 4.886199 2.679104 3.879298 34 H 4.546606 6.751159 2.143245 5.533569 3.087541 35 H 2.878517 4.808525 2.141311 4.218604 2.623518 36 H 8.649894 6.195080 10.931926 7.056549 9.275006 37 H 3.711199 3.220924 6.324289 3.408159 5.296709 38 H 4.449641 4.791982 6.767552 4.590811 6.062599 39 H 4.808187 3.530962 7.565403 3.753395 6.209267 40 H 5.590720 2.766315 7.875781 4.153918 6.292579 41 H 5.590359 3.015108 8.181989 4.301351 6.689773 42 H 8.214279 6.393162 10.826080 6.813123 9.291395 43 H 6.276075 4.048735 8.603192 4.682154 6.954533 44 H 7.908479 5.185244 10.356436 6.426145 8.756553 45 H 9.163923 6.831498 11.833817 7.754502 10.278667 46 H 7.823448 5.491964 10.525618 6.526129 9.034896 47 H 9.663151 8.115860 12.369636 8.485587 10.968841 6 7 8 9 10 6 O 0.000000 7 O 4.593111 0.000000 8 O 2.514826 4.206079 0.000000 9 O 6.822130 4.180648 5.396980 0.000000 10 O 7.379068 4.570713 6.742154 2.456893 0.000000 11 O 4.834162 9.104624 6.980250 11.548704 11.766822 12 O 2.738205 6.363021 4.850261 9.375866 9.763947 13 O 4.416856 2.652639 2.703231 2.977122 4.599430 14 O 2.634629 4.986349 2.632881 5.372758 5.990260 15 O 6.923314 2.814019 6.087298 2.659886 2.628466 16 O 7.431307 8.048648 7.414229 11.338237 12.514323 17 N 3.923784 4.035514 3.110614 6.836685 8.130639 18 N 4.574744 7.451326 5.974028 10.752064 11.416349 19 N 3.357991 5.411890 3.926467 8.546583 9.492454 20 N 5.481970 5.983248 5.186446 9.096385 10.334262 21 N 6.529637 8.574037 7.444587 12.051969 12.883832 22 C 1.450288 6.027990 3.258044 8.015100 8.642765 23 C 4.025816 7.574907 5.866621 10.658203 11.151540 24 C 2.394848 6.723641 4.628932 9.185300 9.552600 25 C 3.789550 8.216784 5.712251 10.539915 10.997484 26 C 4.321055 8.418365 5.953389 11.047878 11.689225 27 C 4.200902 5.088600 4.004785 8.167389 9.332207 28 C 4.332361 6.602435 5.229844 9.901866 10.752614 29 C 6.218178 7.143029 6.314674 10.442738 11.567297 30 C 5.656174 7.389166 6.276646 10.780490 11.724538 31 C 5.967658 8.565829 7.255716 11.999223 12.682766 32 H 5.546259 0.989489 5.010330 3.840331 4.093980 33 H 3.350109 3.872984 0.990394 4.560634 6.134423 34 H 7.851231 4.754735 7.408954 3.282218 0.972845 35 H 6.266208 3.887007 4.604115 0.981926 3.304746 36 H 4.890447 9.156719 7.100231 11.392545 11.474293 37 H 3.298003 4.015958 2.126125 6.355927 7.727360 38 H 4.866045 4.271946 3.688579 6.820443 8.293967 39 H 2.427803 4.847458 3.433221 7.973458 8.754538 40 H 2.090938 6.535574 3.563319 8.004144 8.580141 41 H 2.072168 6.327104 3.065231 8.257356 9.161633 42 H 4.801794 8.192492 6.831230 11.420509 11.730035 43 H 2.664271 6.728825 5.104881 9.147898 9.237695 44 H 4.039140 8.610394 5.654863 10.530581 11.101908 45 H 5.402731 9.477405 7.009678 12.136702 12.765223 46 H 4.222769 8.243771 5.414675 10.692550 11.555732 47 H 6.630560 9.444330 8.114972 12.888022 13.468606 11 12 13 14 15 11 O 0.000000 12 O 3.112074 0.000000 13 O 9.242229 6.818774 0.000000 14 O 6.561318 5.262909 3.827471 0.000000 15 O 11.549876 9.024250 3.591880 6.351174 0.000000 16 O 8.895310 6.434600 8.511069 9.629359 10.552290 17 N 7.683723 4.795680 3.925991 5.461700 6.477270 18 N 4.345455 2.337424 7.935488 7.140510 10.244936 19 N 5.708003 2.862951 5.640008 5.703077 8.137845 20 N 7.975412 5.191050 6.229262 7.480221 8.491586 21 N 6.394181 4.552910 9.158648 9.053912 11.351268 22 C 3.746411 2.424768 5.605781 3.208933 8.328772 23 C 2.922060 1.428050 7.981122 6.505410 10.299529 24 C 2.460669 1.435480 6.797893 4.469839 9.179907 25 C 1.420024 2.388611 8.107507 5.584412 10.676568 26 C 2.367277 2.353731 8.379241 6.453226 11.040962 27 C 7.095769 4.225648 5.245191 6.205203 7.690054 28 C 5.404872 2.863243 7.011873 6.824941 9.377717 29 C 7.837901 5.279234 7.563019 8.452108 9.742192 30 C 6.522632 4.177161 7.871824 8.093014 10.128844 31 C 5.166278 3.650551 9.151251 8.531146 11.374873 32 H 10.062625 7.337510 3.016813 5.693731 1.975210 33 H 7.947622 5.746247 1.875118 2.975287 5.417445 34 H 12.133546 10.087229 5.254855 6.671935 2.681474 35 H 11.045163 8.816530 2.175367 4.933710 2.995361 36 H 0.970271 3.596767 9.271337 6.312851 11.466019 37 H 7.328727 4.627772 3.380426 4.579417 6.349794 38 H 8.670246 5.792672 4.031005 6.152962 6.450268 39 H 5.247002 2.273359 5.159234 4.880847 7.580965 40 H 3.938033 3.371639 5.859175 2.792963 8.589369 41 H 4.146443 2.744361 5.654783 3.717381 8.668105 42 H 2.797067 2.073510 8.831564 7.258647 10.913848 43 H 2.557971 2.055871 7.007585 4.436406 9.061854 44 H 2.087122 3.294424 8.170642 5.383708 10.938132 45 H 2.498027 3.300264 9.460767 7.475534 12.119813 46 H 3.313637 2.788694 7.939389 6.241138 10.831547 47 H 4.980121 4.091358 10.078913 9.180935 12.255697 16 17 18 19 20 16 O 0.000000 17 N 4.618420 0.000000 18 N 4.599131 4.801975 0.000000 19 N 4.089459 2.326543 2.488856 0.000000 20 N 2.299095 2.322439 4.091044 2.395061 0.000000 21 N 3.060034 5.456833 2.253890 3.579866 3.764250 22 C 7.637987 4.723979 4.238060 3.631129 5.905875 23 C 6.020880 5.436691 1.450973 3.183394 5.247144 24 C 7.612448 5.450898 3.527544 3.810969 6.202495 25 C 8.013901 6.496489 3.690074 4.623893 6.903545 26 C 6.782047 6.058802 2.527037 3.933981 5.978508 27 C 3.476111 1.379813 3.667573 1.396933 1.294704 28 C 3.598432 3.563805 1.374364 1.378347 2.732450 29 C 1.218983 3.642166 3.607465 2.871301 1.417522 30 C 2.385072 4.097309 2.214601 2.427675 2.420740 31 C 4.268723 5.742103 1.396332 3.551632 4.494776 32 H 8.726213 4.819621 8.395527 6.339536 6.712764 33 H 7.803354 3.304154 6.809580 4.609148 5.524591 34 H 12.795929 8.556258 11.728010 9.871464 10.680672 35 H 10.554702 6.038387 10.080880 7.813558 8.300749 36 H 9.689037 8.113584 5.159611 6.290411 8.626824 37 H 5.415276 1.014218 4.983289 2.537485 3.134310 38 H 4.601668 1.012492 5.623270 3.202309 2.412356 39 H 5.043930 2.525917 2.784176 1.014385 3.264163 40 H 8.682753 5.585978 5.251204 4.693994 6.912823 41 H 7.021550 4.312880 3.965815 3.206166 5.325986 42 H 6.580095 6.342688 2.061087 4.096219 6.040113 43 H 8.443711 6.102988 4.324472 4.617724 7.003010 44 H 8.604116 6.845799 4.530917 5.176431 7.399021 45 H 7.185567 7.012544 3.031123 4.825606 6.686687 46 H 6.322119 5.511580 2.656134 3.538304 5.427000 47 H 5.189233 6.783357 2.159436 4.543528 5.573730 21 22 23 24 25 21 N 0.000000 22 C 6.328456 0.000000 23 C 3.634778 3.423241 0.000000 24 C 5.770735 1.522975 2.352422 0.000000 25 C 5.816951 2.551906 2.375199 1.548493 0.000000 26 C 4.447658 3.248283 1.535944 2.387967 1.527642 27 C 4.087558 4.707838 4.550915 5.119698 5.970836 28 C 2.261114 4.299552 2.560500 4.036958 4.507279 29 C 2.588748 6.429433 4.975028 6.431697 6.907941 30 C 1.384005 5.650202 3.639841 5.381919 5.707445 31 C 1.303658 5.601496 2.527883 4.815995 4.729378 32 H 9.431261 6.983852 8.547543 7.692195 9.193061 33 H 8.147872 4.217245 6.785629 5.573942 6.695520 34 H 13.158093 9.158577 11.478400 9.955363 11.435837 35 H 11.327486 7.420762 10.045142 8.651192 9.964282 36 H 7.274785 3.851654 3.712223 2.683174 1.961894 37 H 5.947793 4.069561 5.385674 5.022716 6.072658 38 H 5.980750 5.675455 6.368740 6.453262 7.464094 39 H 4.316246 2.892959 3.033675 3.111694 4.186327 40 H 7.360081 1.095115 4.312843 2.164399 2.874793 41 H 5.869160 1.095009 3.408692 2.178002 2.769817 42 H 3.924005 4.242850 1.096227 2.927350 2.805633 43 H 6.569573 2.146922 3.087646 1.096697 2.197445 44 H 6.570966 2.623877 3.347945 2.210024 1.099945 45 H 4.597858 4.287085 2.206369 3.349648 2.181656 46 H 4.347429 3.147476 2.168680 2.805192 2.179066 47 H 2.130423 6.131432 2.797451 5.145563 4.821012 26 27 28 29 30 26 C 0.000000 27 C 5.258239 0.000000 28 C 3.462827 2.334382 0.000000 29 C 5.757815 2.377705 2.463970 0.000000 30 C 4.480639 2.720909 1.378248 1.469026 0.000000 31 C 3.386953 4.456093 2.193697 3.579041 2.134882 32 H 9.407290 5.914201 7.518250 7.894052 8.236099 33 H 6.928996 4.431663 5.960468 6.770736 6.910916 34 H 12.116158 9.713323 11.085542 11.874329 12.028873 35 H 10.390982 7.385755 9.183591 9.664523 10.034800 36 H 3.224252 7.661156 6.138871 8.595201 7.324404 37 H 5.808487 2.044493 3.883198 4.380105 4.637314 38 H 6.968601 1.984178 4.313548 3.828683 4.597224 39 H 3.823914 2.098472 2.073838 3.830975 3.301263 40 H 3.893431 5.702365 5.373638 7.479722 6.713429 41 H 3.029548 4.202946 3.873091 5.842591 5.136269 42 H 2.178624 5.427496 3.333259 5.622730 4.221078 43 H 3.287300 5.885678 4.878313 7.263332 6.218195 44 H 2.199479 6.437161 5.202161 7.498663 6.388104 45 H 1.091933 6.108777 4.131974 6.273704 4.925515 46 H 1.094799 4.733989 3.212025 5.300118 4.178963 47 H 3.508557 5.520736 3.222814 4.608005 3.192670 31 32 33 34 35 31 C 0.000000 32 H 9.475024 0.000000 33 H 8.057461 4.543539 0.000000 34 H 12.960611 4.174837 6.841690 0.000000 35 H 11.313479 3.709753 3.710915 4.111904 0.000000 36 H 6.058942 10.088413 8.039810 11.836739 10.950414 37 H 6.067341 4.843468 2.400572 8.241424 5.524567 38 H 6.436227 4.903516 3.648996 8.720918 5.993185 39 H 4.045147 5.816036 4.174342 9.126403 7.300356 40 H 6.586930 7.444096 4.455257 9.148831 7.458149 41 H 5.267367 7.286469 4.053671 9.725755 7.561154 42 H 2.680924 9.143279 7.738635 11.990519 10.861628 43 H 5.567780 7.656726 5.983779 9.581741 8.718709 44 H 5.559612 9.575739 6.629909 11.615719 9.935248 45 H 3.475600 10.465021 7.984999 13.183412 11.475354 46 H 3.535763 9.228095 6.373156 12.043802 9.969113 47 H 1.082576 10.359724 8.957274 13.727511 12.226912 36 37 38 39 40 36 H 0.000000 37 H 7.686289 0.000000 38 H 9.112824 1.698211 0.000000 39 H 5.708514 2.492948 3.520290 0.000000 40 H 3.815664 4.822398 6.491963 3.957201 0.000000 41 H 4.436276 3.640259 5.208906 2.729605 1.789828 42 H 3.587259 6.355617 7.270233 3.916613 5.043250 43 H 2.432529 5.676098 7.110685 3.799029 2.454715 44 H 2.341865 6.290887 7.776269 4.756245 2.592477 45 H 3.437691 6.811074 7.888411 4.824259 4.828853 46 H 4.079262 5.213392 6.358683 3.585760 3.816550 47 H 5.899647 7.064036 7.503702 4.927027 7.042804 41 42 43 44 45 41 H 0.000000 42 H 4.390746 0.000000 43 H 3.070873 3.358785 0.000000 44 H 2.705088 3.869504 2.809597 0.000000 45 H 4.050895 2.438659 4.117757 2.709498 0.000000 46 H 2.569021 3.058669 3.853598 2.447722 1.780286 47 H 5.877972 2.573354 5.808246 5.681778 3.293520 46 47 46 H 0.000000 47 H 3.883029 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.118203 0.354240 -0.185372 2 15 0 -1.159490 -1.483163 0.818957 3 15 0 -5.867304 0.368498 -0.524433 4 8 0 -1.913468 -0.670542 -0.421285 5 8 0 -4.447373 -0.483353 -0.613564 6 8 0 0.264518 -1.595221 0.103392 7 8 0 -2.894968 1.411914 -1.335861 8 8 0 -0.925666 -0.350717 1.936154 9 8 0 -6.191995 0.404345 1.028929 10 8 0 -6.962613 -0.653098 -1.050563 11 8 0 4.254663 -4.192890 -0.733260 12 8 0 2.766744 -1.472790 -1.001887 13 8 0 -3.252066 0.829466 1.227287 14 8 0 -1.828522 -2.723411 1.238133 15 8 0 -5.698974 1.640845 -1.273894 16 8 0 4.296822 4.644477 0.279515 17 7 0 0.387483 2.253844 0.855495 18 7 0 4.419623 0.149157 -0.684346 19 7 0 2.286318 1.084426 0.192403 20 7 0 2.376185 3.434673 0.644708 21 7 0 5.627842 2.051584 -0.652738 22 6 0 1.319361 -2.375370 0.721461 23 6 0 4.169312 -1.273424 -0.821934 24 6 0 2.345638 -2.685810 -0.360128 25 6 0 3.626177 -3.341038 0.213219 26 6 0 4.542107 -2.132136 0.395753 27 6 0 1.736367 2.311541 0.570773 28 6 0 3.604554 1.146710 -0.205360 29 6 0 3.729638 3.566058 0.244371 30 6 0 4.349447 2.306187 -0.187599 31 6 0 5.638419 0.780280 -0.941179 32 1 0 -3.756234 1.838757 -1.570624 33 1 0 -1.777745 0.112300 2.137296 34 1 0 -7.222440 -0.454228 -1.966734 35 1 0 -5.398335 0.668466 1.543246 36 1 0 3.675103 -4.951643 -0.905972 37 1 0 0.069163 1.442104 1.373555 38 1 0 0.055130 3.134124 1.229376 39 1 0 1.689970 0.350339 -0.174289 40 1 0 0.901796 -3.301626 1.130078 41 1 0 1.755306 -1.780274 1.530693 42 1 0 4.709273 -1.612956 -1.713491 43 1 0 1.880287 -3.323896 -1.121074 44 1 0 3.430866 -3.870842 1.157169 45 1 0 5.594859 -2.421673 0.409895 46 1 0 4.308610 -1.591631 1.318747 47 1 0 6.474239 0.223111 -1.344836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2079005 0.0638288 0.0524568 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4103.9676021246 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66961952 A.U. after 10 cycles Convg = 0.8105D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004140976 RMS 0.000850168 Step number 58 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 8.99D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00281 0.00413 0.00557 0.00666 0.00698 Eigenvalues --- 0.01008 0.01185 0.01285 0.01373 0.01773 Eigenvalues --- 0.02043 0.02209 0.02328 0.02353 0.02385 Eigenvalues --- 0.02693 0.02915 0.03022 0.03107 0.03159 Eigenvalues --- 0.03485 0.03730 0.03772 0.04340 0.04783 Eigenvalues --- 0.04982 0.05188 0.05390 0.05490 0.05616 Eigenvalues --- 0.05693 0.05923 0.05981 0.06068 0.06498 Eigenvalues --- 0.06872 0.07457 0.07580 0.07773 0.08678 Eigenvalues --- 0.09432 0.11197 0.11558 0.11641 0.12142 Eigenvalues --- 0.13760 0.14298 0.14509 0.14702 0.15131 Eigenvalues --- 0.15330 0.15763 0.15946 0.15990 0.16008 Eigenvalues --- 0.16076 0.16391 0.16487 0.16859 0.16953 Eigenvalues --- 0.17575 0.17896 0.18324 0.18643 0.20124 Eigenvalues --- 0.20811 0.20931 0.21539 0.22311 0.23356 Eigenvalues --- 0.23721 0.24007 0.24421 0.24636 0.24973 Eigenvalues --- 0.25004 0.25131 0.25184 0.25757 0.26330 Eigenvalues --- 0.27503 0.27697 0.28397 0.30726 0.32930 Eigenvalues --- 0.33912 0.34070 0.34277 0.34317 0.34377 Eigenvalues --- 0.34386 0.34491 0.37394 0.38610 0.39616 Eigenvalues --- 0.40490 0.41744 0.43937 0.44245 0.45582 Eigenvalues --- 0.48119 0.49014 0.51081 0.51617 0.54367 Eigenvalues --- 0.55536 0.56368 0.58855 0.60073 0.60787 Eigenvalues --- 0.61302 0.61511 0.63619 0.65863 0.67048 Eigenvalues --- 0.74932 0.76887 0.78810 0.79249 0.80583 Eigenvalues --- 0.84372 0.91016 0.92570 0.93632 0.95723 Eigenvalues --- 0.97364 0.98163 0.99944 1.00218 1.02140 Eigenvalues --- 1.04203 1.14440 1.22042 3.02008 21.57769 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.002 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.00900 -1.80525 0.37724 -0.39422 0.71301 DIIS coeff's: 0.42469 -0.98973 0.69251 -0.64280 0.36178 DIIS coeff's: 0.33785 0.10723 -0.51805 0.03592 0.18160 DIIS coeff's: 0.15343 -0.09231 -0.10003 0.10165 0.05961 DIIS coeff's: -0.00651 -0.03311 0.22127 -0.50221 0.10548 DIIS coeff's: 0.25903 -0.10824 0.03242 -0.06747 0.05015 DIIS coeff's: 0.08217 -0.04610 Cosine: 0.001 > 0.000 Length:231.989 GDIIS step was calculated using 32 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.09806765 RMS(Int)= 0.00444992 Iteration 2 RMS(Cart)= 0.00408215 RMS(Int)= 0.00399656 Iteration 3 RMS(Cart)= 0.00004009 RMS(Int)= 0.00399645 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00399645 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00399645 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02192 0.00008 -0.00039 0.00026 -0.00013 3.02179 R2 3.07718 0.00054 0.00137 0.00000 0.00138 3.07856 R3 2.98321 0.00032 0.00152 0.00006 0.00157 2.98479 R4 2.82788 0.00022 -0.00192 0.00031 -0.00161 2.82627 R5 3.14345 0.00034 -0.00202 0.00014 -0.00188 3.14157 R6 3.01906 0.00123 -0.00056 0.00010 -0.00047 3.01860 R7 3.03843 0.00000 0.00145 -0.00008 0.00138 3.03981 R8 2.77830 0.00001 -0.00040 -0.00004 -0.00044 2.77786 R9 3.13364 -0.00047 -0.00229 -0.00009 -0.00238 3.13126 R10 2.99964 -0.00027 0.00159 -0.00027 0.00132 3.00096 R11 2.99995 0.00031 0.00049 0.00001 0.00051 3.00046 R12 2.80858 0.00024 0.00015 -0.00003 0.00012 2.80869 R13 2.74065 0.00045 0.00274 -0.00026 0.00248 2.74312 R14 1.86986 0.00056 0.00067 0.00004 0.00071 1.87058 R15 1.87157 -0.00024 -0.00237 0.00006 -0.00231 1.86927 R16 1.85557 0.00033 -0.00070 0.00027 -0.00043 1.85514 R17 1.83841 -0.00006 -0.00036 0.00000 -0.00036 1.83805 R18 2.68346 -0.00004 -0.00010 0.00009 -0.00001 2.68345 R19 1.83355 -0.00002 -0.00001 -0.00002 -0.00003 1.83352 R20 2.69862 0.00153 0.00230 0.00008 0.00239 2.70102 R21 2.71266 0.00081 -0.00201 -0.00003 -0.00199 2.71067 R22 2.30354 0.00001 0.00048 -0.00003 0.00045 2.30399 R23 2.60747 0.00186 -0.00399 0.00071 -0.00328 2.60418 R24 1.91659 0.00033 -0.00094 -0.00043 -0.00138 1.91522 R25 1.91333 0.00052 -0.00030 -0.00054 -0.00084 1.91249 R26 2.74194 0.00027 -0.00400 -0.00008 -0.00408 2.73787 R27 2.59717 0.00006 0.00064 -0.00002 0.00060 2.59777 R28 2.63868 0.00004 0.00031 -0.00016 0.00015 2.63883 R29 2.63982 -0.00080 0.00156 -0.00006 0.00148 2.64131 R30 2.60470 -0.00081 0.00010 0.00005 0.00012 2.60482 R31 1.91691 0.00002 0.00016 -0.00002 0.00014 1.91705 R32 2.44664 -0.00064 0.00011 0.00022 0.00033 2.44696 R33 2.67873 -0.00004 -0.00288 0.00039 -0.00246 2.67627 R34 2.61539 -0.00036 0.00068 -0.00003 0.00066 2.61605 R35 2.46356 -0.00041 -0.00040 0.00011 -0.00028 2.46328 R36 2.87801 0.00114 0.00006 0.00023 0.00029 2.87830 R37 2.06947 -0.00001 -0.00009 -0.00018 -0.00027 2.06920 R38 2.06927 0.00007 0.00016 -0.00000 0.00016 2.06942 R39 2.90251 -0.00005 -0.00038 -0.00018 -0.00060 2.90192 R40 2.07157 0.00003 0.00018 -0.00001 0.00017 2.07174 R41 2.92623 -0.00011 0.00242 -0.00044 0.00199 2.92822 R42 2.07246 0.00002 0.00018 0.00011 0.00029 2.07275 R43 2.88683 -0.00071 0.00080 0.00013 0.00091 2.88773 R44 2.07859 0.00002 0.00013 0.00001 0.00014 2.07873 R45 2.06345 -0.00002 -0.00016 0.00009 -0.00007 2.06339 R46 2.06887 0.00002 0.00020 -0.00008 0.00012 2.06899 R47 2.60451 0.00043 -0.00099 -0.00001 -0.00102 2.60349 R48 2.77606 -0.00030 0.00065 0.00005 0.00072 2.77678 R49 2.04577 0.00000 -0.00011 0.00003 -0.00009 2.04569 A1 1.81988 -0.00002 -0.00472 0.00013 -0.00458 1.81530 A2 1.78780 0.00125 0.00245 -0.00003 0.00242 1.79023 A3 1.99343 -0.00115 0.00329 -0.00070 0.00257 1.99600 A4 1.84254 0.00004 -0.00043 0.00032 -0.00002 1.84252 A5 1.91619 -0.00028 0.00213 0.00054 0.00269 1.91887 A6 2.08043 0.00025 -0.00341 -0.00020 -0.00358 2.07685 A7 1.67532 0.00352 0.00395 -0.00041 0.00352 1.67884 A8 1.81306 -0.00040 -0.00013 0.00022 0.00006 1.81312 A9 2.00250 -0.00128 -0.00129 -0.00000 -0.00128 2.00122 A10 1.80389 0.00065 -0.00431 -0.00017 -0.00446 1.79943 A11 2.06478 -0.00207 0.00171 -0.00007 0.00166 2.06644 A12 2.05129 0.00032 0.00032 0.00033 0.00065 2.05195 A13 1.81250 -0.00015 -0.00051 -0.00019 -0.00071 1.81179 A14 1.81564 -0.00017 -0.00057 0.00081 0.00021 1.81585 A15 1.89198 0.00012 0.00183 -0.00010 0.00171 1.89369 A16 1.76984 0.00030 -0.00075 0.00032 -0.00042 1.76941 A17 2.09129 -0.00025 -0.00242 0.00053 -0.00192 2.08937 A18 2.05097 0.00011 0.00233 -0.00121 0.00110 2.05207 A19 2.14664 0.00335 0.01453 0.00000 0.01453 2.16117 A20 2.00488 -0.00050 0.00395 -0.00020 0.00376 2.00863 A21 2.08880 -0.00327 -0.00002 0.00038 0.00036 2.08916 A22 1.91648 -0.00039 -0.00258 0.00052 -0.00206 1.91442 A23 1.92333 0.00026 0.00597 0.00097 0.00694 1.93026 A24 1.93191 -0.00030 -0.00093 -0.00058 -0.00152 1.93039 A25 1.94425 0.00024 0.00191 0.00031 0.00222 1.94647 A26 1.90010 0.00002 0.00002 0.00007 0.00009 1.90020 A27 1.92811 -0.00031 -0.00205 -0.00022 -0.00188 1.92623 A28 2.03274 -0.00059 0.02631 0.00011 0.05865 2.09139 A29 1.93986 0.00024 0.02336 0.00017 0.05643 1.99628 A30 1.98690 0.00027 0.02154 -0.00054 0.05978 2.04669 A31 2.26838 0.00218 -0.00411 0.00010 -0.00392 2.26446 A32 2.18496 -0.00194 0.00419 0.00013 0.00439 2.18935 A33 1.82729 -0.00025 -0.00025 0.00000 -0.00023 1.82705 A34 1.99872 -0.00014 -0.00126 -0.00034 -0.00153 1.99719 A35 2.09691 0.00012 0.00059 -0.00040 0.00044 2.09734 A36 2.08361 -0.00000 -0.00437 -0.00063 -0.00481 2.07880 A37 2.13663 -0.00025 0.00169 -0.00038 0.00131 2.13794 A38 1.83511 -0.00013 0.00054 -0.00007 0.00047 1.83558 A39 1.87247 0.00414 -0.00173 0.00073 -0.00100 1.87146 A40 1.91417 -0.00178 0.00054 -0.00021 0.00032 1.91449 A41 1.88827 -0.00083 0.00057 -0.00125 -0.00068 1.88760 A42 1.92786 -0.00250 0.00105 0.00044 0.00150 1.92936 A43 1.94694 0.00061 -0.00012 -0.00003 -0.00014 1.94681 A44 1.91316 0.00040 -0.00035 0.00027 -0.00006 1.91310 A45 1.89469 0.00152 -0.00313 0.00037 -0.00283 1.89186 A46 1.83406 -0.00007 -0.00405 0.00006 -0.00386 1.83020 A47 1.91564 -0.00038 0.00223 -0.00004 0.00217 1.91781 A48 2.01650 -0.00047 0.00775 -0.00042 0.00727 2.02377 A49 1.87110 -0.00075 -0.00031 0.00037 0.00009 1.87120 A50 1.93057 0.00019 -0.00259 -0.00034 -0.00294 1.92763 A51 1.92083 0.00255 -0.00220 -0.00030 -0.00257 1.91826 A52 1.85512 -0.00050 0.00077 0.00030 0.00124 1.85636 A53 1.88172 -0.00030 0.00227 0.00016 0.00237 1.88409 A54 1.96119 -0.00116 -0.00140 -0.00017 -0.00166 1.95954 A55 1.90226 -0.00078 0.00178 -0.00024 0.00157 1.90383 A56 1.94079 0.00030 -0.00113 0.00027 -0.00087 1.93992 A57 1.95309 -0.00005 0.00059 0.00021 0.00078 1.95387 A58 1.86398 -0.00105 0.00017 -0.00025 -0.00011 1.86386 A59 1.94082 0.00022 -0.00052 -0.00003 -0.00052 1.94031 A60 1.77747 0.00094 0.00037 0.00009 0.00060 1.77807 A61 1.95489 -0.00044 -0.00029 -0.00012 -0.00047 1.95443 A62 1.96610 0.00041 -0.00021 0.00011 -0.00016 1.96594 A63 1.77437 -0.00024 -0.00242 0.00005 -0.00225 1.77212 A64 1.97416 -0.00009 0.00098 -0.00028 0.00065 1.97481 A65 1.91835 0.00024 -0.00002 0.00023 0.00020 1.91855 A66 1.94956 -0.00050 0.00040 0.00013 0.00049 1.95005 A67 1.94288 0.00065 0.00004 -0.00010 -0.00009 1.94279 A68 1.90246 -0.00004 0.00083 -0.00003 0.00082 1.90328 A69 1.98670 -0.00071 0.00237 -0.00029 0.00217 1.98888 A70 2.10319 0.00001 -0.00138 -0.00024 -0.00152 2.10167 A71 2.19314 0.00070 -0.00106 0.00052 -0.00051 2.19264 A72 2.25876 0.00036 -0.00251 -0.00008 -0.00252 2.25624 A73 1.86982 -0.00015 0.00050 0.00001 0.00051 1.87033 A74 2.15459 -0.00021 0.00197 0.00008 0.00202 2.15660 A75 2.11545 0.00008 0.00060 0.00004 0.00063 2.11608 A76 2.17839 0.00022 -0.00095 0.00003 -0.00092 2.17747 A77 1.98931 -0.00030 0.00036 -0.00007 0.00030 1.98962 A78 1.91785 0.00012 -0.00048 0.00001 -0.00047 1.91738 A79 2.27355 -0.00032 0.00187 -0.00023 0.00167 2.27522 A80 2.09122 0.00020 -0.00139 0.00017 -0.00124 2.08998 A81 1.97468 0.00041 -0.00032 0.00005 -0.00028 1.97439 A82 2.10582 -0.00015 -0.00006 -0.00010 -0.00015 2.10567 A83 2.20267 -0.00026 0.00038 0.00005 0.00044 2.20311 D1 -1.79474 -0.00022 -0.05447 0.00169 -0.05283 -1.84757 D2 2.57106 -0.00069 -0.05354 0.00132 -0.05216 2.51890 D3 0.29671 -0.00121 -0.05322 0.00206 -0.05117 0.24554 D4 -3.10136 -0.00100 0.03601 -0.00026 0.03576 -3.06560 D5 -1.22430 0.00037 0.03680 -0.00013 0.03671 -1.18759 D6 1.03903 0.00053 0.03383 0.00020 0.03399 1.07301 D7 2.68394 0.00034 0.01389 0.00024 0.01413 2.69808 D8 0.78373 -0.00011 0.01823 0.00001 0.01823 0.80197 D9 -1.37946 0.00006 0.01802 -0.00086 0.01717 -1.36228 D10 -2.62599 -0.00213 0.06503 -0.00140 0.06364 -2.56235 D11 -0.78682 -0.00052 0.06165 -0.00165 0.06000 -0.72682 D12 1.47596 -0.00133 0.06105 -0.00105 0.06000 1.53596 D13 -3.02852 0.00069 -0.02004 0.00794 -0.01208 -3.04059 D14 1.40754 0.00002 -0.02016 0.00786 -0.01232 1.39522 D15 -0.89400 0.00062 -0.01798 0.00762 -0.01038 -0.90438 D16 0.92303 -0.00188 0.01535 -0.00033 0.01500 0.93804 D17 2.66377 0.00195 0.01820 -0.00075 0.01748 2.68125 D18 -1.30996 -0.00005 0.01696 -0.00075 0.01619 -1.29377 D19 -1.33867 0.00011 -0.05403 0.00033 -0.05374 -1.39241 D20 3.09877 -0.00012 -0.05292 -0.00022 -0.05312 3.04564 D21 0.90319 -0.00021 -0.05633 0.00080 -0.05550 0.84769 D22 0.83395 0.00006 0.03553 -0.00004 0.03546 0.86942 D23 2.71407 -0.00007 0.03448 0.00087 0.03535 2.74942 D24 -1.27911 0.00018 0.03508 -0.00009 0.03501 -1.24410 D25 -1.78799 -0.00006 0.00401 -0.00031 0.00368 -1.78430 D26 2.61753 0.00004 0.00498 -0.00045 0.00452 2.62204 D27 0.30296 0.00003 0.00719 -0.00055 0.00666 0.30962 D28 2.81567 -0.00359 0.02179 -0.00306 0.01873 2.83440 D29 0.72128 -0.00203 0.02125 -0.00391 0.01734 0.73861 D30 -1.36479 -0.00098 0.02101 -0.00338 0.01763 -1.34716 D31 -1.16123 0.00032 0.00374 0.00069 0.00450 -1.15673 D32 -3.09218 -0.00018 0.00294 0.00062 0.00349 -3.08869 D33 1.03958 -0.00013 0.00341 0.00067 0.00408 1.04366 D34 -2.52658 -0.00079 -0.03369 -0.00025 -0.03394 -2.56052 D35 -0.35965 -0.00055 -0.02857 -0.00051 -0.02912 -0.38877 D36 1.71664 -0.00055 -0.03276 -0.00089 -0.03364 1.68300 D37 2.07344 0.00033 0.02548 0.00061 0.02611 2.09954 D38 -0.05449 0.00059 0.02796 0.00080 0.02882 -0.02568 D39 -2.13694 0.00066 0.02770 0.00025 0.02794 -2.10900 D40 0.70959 -0.00028 -0.19932 0.00042 -0.18954 0.52006 D41 -2.44986 -0.00026 -0.18419 0.00016 -0.17466 -2.62451 D42 3.02366 -0.00021 0.07324 -0.00011 0.06377 3.08742 D43 -0.13580 -0.00019 0.08838 -0.00037 0.07865 -0.05715 D44 0.48824 0.00048 0.04405 -0.00372 0.04038 0.52862 D45 -1.56576 -0.00023 0.04660 -0.00380 0.04277 -1.52300 D46 2.55657 0.00043 0.04484 -0.00336 0.04148 2.59805 D47 -2.74224 0.00042 0.04410 0.00039 0.04454 -2.69771 D48 1.48694 -0.00029 0.04666 0.00031 0.04692 1.53386 D49 -0.67392 0.00038 0.04490 0.00075 0.04564 -0.62828 D50 -0.08757 -0.00005 0.00019 0.00430 0.00454 -0.08303 D51 3.06137 -0.00015 0.00027 0.00232 0.00266 3.06403 D52 3.12910 0.00010 0.00000 0.00082 0.00081 3.12991 D53 -0.00515 -0.00001 0.00008 -0.00116 -0.00107 -0.00622 D54 -3.06350 -0.00005 0.00055 -0.00292 -0.00230 -3.06580 D55 0.08369 -0.00004 0.00104 -0.00406 -0.00297 0.08072 D56 0.00769 0.00003 0.00044 0.00034 0.00078 0.00847 D57 -3.12830 0.00005 0.00093 -0.00081 0.00010 -3.12820 D58 3.04934 -0.00005 0.01987 -0.00095 0.01887 3.06821 D59 -0.07332 -0.00006 0.00376 -0.00067 0.00309 -0.07022 D60 0.38457 0.00002 0.03057 0.00215 0.03266 0.41723 D61 -2.73808 0.00001 0.01446 0.00244 0.01689 -2.72120 D62 -3.09058 -0.00006 0.00010 -0.00053 -0.00038 -3.09096 D63 0.04260 0.00006 0.00001 0.00174 0.00177 0.04437 D64 -0.42191 -0.00009 -0.00886 -0.00354 -0.01248 -0.43439 D65 2.71127 0.00003 -0.00896 -0.00128 -0.01033 2.70094 D66 -3.03815 0.00000 -0.02433 -0.00017 -0.02458 -3.06273 D67 0.08334 0.00001 -0.00736 -0.00047 -0.00783 0.07551 D68 3.09629 0.00007 0.00376 0.00112 0.00487 3.10117 D69 -0.05444 0.00003 0.00662 0.00057 0.00716 -0.04729 D70 0.00321 0.00003 0.00081 -0.00137 -0.00056 0.00265 D71 -3.10138 -0.00002 0.00032 0.00031 0.00064 -3.10074 D72 -0.00677 -0.00004 -0.00077 0.00062 -0.00014 -0.00691 D73 3.12886 -0.00006 -0.00129 0.00184 0.00057 3.12943 D74 0.93362 0.00146 -0.01950 -0.00426 -0.02383 0.90979 D75 2.99727 0.00179 -0.02089 -0.00419 -0.02502 2.97225 D76 -1.12655 0.00080 -0.02200 -0.00414 -0.02614 -1.15269 D77 3.01927 0.00039 -0.01932 -0.00382 -0.02320 2.99607 D78 -1.20027 0.00072 -0.02071 -0.00375 -0.02439 -1.22466 D79 0.95910 -0.00027 -0.02182 -0.00370 -0.02551 0.93359 D80 -1.13146 -0.00042 -0.01907 -0.00318 -0.02232 -1.15378 D81 0.93219 -0.00010 -0.02046 -0.00311 -0.02351 0.90868 D82 3.09155 -0.00108 -0.02157 -0.00306 -0.02463 3.06692 D83 0.62470 0.00028 0.01705 -0.00005 0.01703 0.64173 D84 2.71749 -0.00049 0.01653 0.00001 0.01656 2.73405 D85 -1.43495 -0.00044 0.01827 -0.00006 0.01822 -1.41673 D86 2.71226 0.00187 0.01475 0.00022 0.01498 2.72724 D87 -1.47813 0.00109 0.01422 0.00027 0.01451 -1.46363 D88 0.65261 0.00115 0.01597 0.00021 0.01617 0.66878 D89 -1.44156 0.00067 0.01803 0.00013 0.01816 -1.42341 D90 0.65123 -0.00011 0.01750 0.00018 0.01768 0.66891 D91 2.78198 -0.00005 0.01925 0.00012 0.01934 2.80132 D92 -1.54211 0.00057 -0.01637 -0.00066 -0.01704 -1.55915 D93 0.44299 -0.00016 -0.01573 -0.00081 -0.01654 0.42646 D94 2.54796 0.00067 -0.01591 -0.00069 -0.01660 2.53136 D95 2.63903 -0.00156 -0.01334 -0.00038 -0.01373 2.62530 D96 -1.65905 -0.00229 -0.01271 -0.00054 -0.01323 -1.67227 D97 0.44592 -0.00146 -0.01289 -0.00042 -0.01329 0.43263 D98 0.50129 0.00008 -0.01380 -0.00015 -0.01394 0.48735 D99 2.48640 -0.00065 -0.01316 -0.00030 -0.01343 2.47297 D100 -1.69182 0.00017 -0.01334 -0.00018 -0.01349 -1.70531 D101 1.41655 -0.00037 0.00009 0.00070 0.00079 1.41734 D102 -0.69353 0.00011 0.00017 0.00094 0.00111 -0.69242 D103 -2.82471 0.00005 -0.00122 0.00096 -0.00024 -2.82495 D104 -0.63387 -0.00032 -0.00079 0.00052 -0.00031 -0.63417 D105 -2.74395 0.00016 -0.00072 0.00076 0.00001 -2.74394 D106 1.40805 0.00010 -0.00211 0.00078 -0.00134 1.40672 D107 -2.73098 -0.00057 -0.00057 0.00056 -0.00004 -2.73102 D108 1.44212 -0.00009 -0.00049 0.00080 0.00028 1.44240 D109 -0.68906 -0.00014 -0.00188 0.00081 -0.00106 -0.69013 D110 0.00142 -0.00001 -0.00055 0.00160 0.00105 0.00247 D111 3.11048 0.00002 -0.00004 0.00012 0.00006 3.11054 D112 -3.13337 -0.00011 -0.00046 -0.00023 -0.00067 -3.13404 D113 -0.02431 -0.00008 0.00004 -0.00171 -0.00166 -0.02597 D114 -0.02346 0.00004 0.00037 -0.00191 -0.00155 -0.02501 D115 -3.12495 -0.00002 -0.00019 -0.00008 -0.00027 -3.12522 D116 3.12766 0.00009 -0.00260 -0.00132 -0.00394 3.12372 D117 0.02617 0.00003 -0.00316 0.00050 -0.00266 0.02351 Item Value Threshold Converged? Maximum Force 0.004141 0.002500 NO RMS Force 0.000850 0.001667 YES Maximum Displacement 0.440472 0.010000 NO RMS Displacement 0.098751 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877566 0.000000 3 P 2.772830 5.280720 0.000000 4 O 1.599063 1.662445 4.085821 0.000000 5 O 1.629104 3.757465 1.656991 2.544057 0.000000 6 O 3.904134 1.597373 6.485353 2.426527 4.914759 7 O 1.579482 3.996239 3.233068 2.480185 2.555379 8 O 3.120609 1.608596 5.590153 2.575795 4.356024 9 O 3.344040 5.475830 1.588039 4.679643 2.554119 10 O 4.067276 6.215667 1.587773 5.077688 2.557971 11 O 8.679363 6.258580 11.155363 7.128350 9.523815 12 O 6.156918 4.309392 8.792890 4.763786 7.270226 13 O 1.495596 3.159411 3.207724 2.601322 2.559865 14 O 3.667278 1.469979 5.491055 2.638925 3.991049 15 O 3.059387 5.895119 1.486296 4.490228 2.552962 16 O 8.443618 8.232716 10.838798 8.167240 10.031276 17 N 4.081368 4.054817 6.604993 3.975731 5.710146 18 N 7.468231 6.003279 10.186125 6.366040 8.827659 19 N 5.398204 4.351207 8.132257 4.597763 6.913770 20 N 6.247538 6.072740 8.708943 6.019756 7.861301 21 N 8.797906 7.796464 11.445966 7.978855 10.276489 22 C 5.280523 2.637506 7.828618 3.833719 6.250362 23 C 7.428057 5.571043 10.115070 6.107332 8.627838 24 C 6.243131 3.892059 8.788592 4.720547 7.182365 25 C 7.683645 5.172453 10.251991 6.188783 8.647693 26 C 8.019422 5.748559 10.721268 6.655842 9.192899 27 C 5.206792 4.790828 7.806989 4.820294 6.815569 28 C 6.677050 5.543212 9.392181 5.795454 8.153585 29 C 7.452280 7.061545 9.957349 7.058083 9.040894 30 C 7.603313 6.769347 10.242698 6.907474 9.133295 31 C 8.689351 7.377165 11.378440 7.668119 10.079383 32 H 2.127924 4.845784 2.751740 3.323325 2.611701 33 H 2.701634 2.164606 4.920144 2.691251 3.888563 34 H 4.531245 6.788009 2.144838 5.502825 3.086395 35 H 2.939150 4.928498 2.140745 4.285489 2.636182 36 H 8.671149 6.207500 11.015809 7.085285 9.364573 37 H 3.622266 3.183135 6.231061 3.377231 5.214299 38 H 4.344792 4.781822 6.606743 4.581476 5.946752 39 H 4.744531 3.513304 7.498374 3.752568 6.172280 40 H 5.605941 2.774038 7.952504 4.162829 6.357636 41 H 5.563179 3.007601 8.194970 4.296989 6.703036 42 H 8.151398 6.377645 10.764485 6.793457 9.264016 43 H 6.300776 4.069056 8.667238 4.715694 7.029347 44 H 7.899658 5.189562 10.414493 6.434288 8.816014 45 H 9.107598 6.826682 11.810265 7.742121 10.278869 46 H 7.750857 5.480595 10.485762 6.500481 9.014855 47 H 9.552158 8.111427 12.228637 8.440944 10.879334 6 7 8 9 10 6 O 0.000000 7 O 4.549641 0.000000 8 O 2.510768 4.180075 0.000000 9 O 6.895040 4.199253 5.482295 0.000000 10 O 7.410233 4.533087 6.785584 2.457219 0.000000 11 O 4.837178 9.051461 6.960673 11.655793 11.857736 12 O 2.721430 6.250290 4.819685 9.392946 9.730463 13 O 4.407471 2.649848 2.693841 3.054253 4.636379 14 O 2.635518 5.008840 2.633835 5.520950 6.129003 15 O 6.883288 2.767467 6.056870 2.659075 2.629627 16 O 7.446126 7.820060 7.440022 11.220279 12.291340 17 N 3.953413 3.990299 3.079665 6.807524 8.068949 18 N 4.576630 7.284315 5.969442 10.732798 11.322361 19 N 3.379574 5.288375 3.916234 8.532476 9.420713 20 N 5.503852 5.807849 5.202236 9.014380 10.174118 21 N 6.534516 8.352443 7.459686 11.981725 12.711848 22 C 1.451598 5.980658 3.247013 8.110657 8.707225 23 C 4.018510 7.442979 5.844792 10.672691 11.110260 24 C 2.395131 6.663805 4.614638 9.268783 9.603739 25 C 3.788297 8.144597 5.686655 10.634326 11.070922 26 C 4.314777 8.297648 5.921342 11.096045 11.701178 27 C 4.224784 4.955020 4.002779 8.119897 9.223944 28 C 4.345120 6.434020 5.231255 9.868981 10.644748 29 C 6.233879 6.932476 6.333980 10.349111 11.379759 30 C 5.668218 7.184316 6.291035 10.713861 11.565940 31 C 5.967305 8.363594 7.261530 11.953971 12.545260 32 H 5.510108 0.989866 4.981379 3.839180 4.053716 33 H 3.351883 3.881942 0.989173 4.648294 6.183799 34 H 7.849899 4.696508 7.425922 3.284266 0.972654 35 H 6.365231 3.927404 4.710709 0.981698 3.310407 36 H 4.895155 9.131289 7.084571 11.524955 11.601496 37 H 3.275517 3.917498 2.079053 6.324857 7.644109 38 H 4.882821 4.155990 3.662195 6.708483 8.141303 39 H 2.427163 4.746301 3.386473 7.964855 8.699760 40 H 2.092200 6.513496 3.562551 8.137706 8.693603 41 H 2.072871 6.260976 3.042043 8.334824 9.206252 42 H 4.786765 8.067641 6.807275 11.430084 11.680387 43 H 2.678291 6.711652 5.109117 9.261716 9.324782 44 H 4.037327 8.548111 5.623530 10.648751 11.212183 45 H 5.396947 9.352339 6.975414 12.185835 12.781040 46 H 4.211883 8.104035 5.374012 10.728476 11.555593 47 H 6.624538 9.239348 8.118614 12.845847 13.331877 11 12 13 14 15 11 O 0.000000 12 O 3.123938 0.000000 13 O 9.229818 6.757755 0.000000 14 O 6.587191 5.254707 3.872093 0.000000 15 O 11.522434 8.902086 3.579023 6.415139 0.000000 16 O 8.891505 6.428890 8.390869 9.650386 10.218190 17 N 7.673376 4.806000 3.837622 5.462250 6.346210 18 N 4.341224 2.334308 7.853249 7.152931 10.044095 19 N 5.698562 2.868682 5.560108 5.715319 7.970718 20 N 7.968293 5.190007 6.121649 7.498074 8.229660 21 N 6.391797 4.544156 9.054155 9.073173 11.064816 22 C 3.743420 2.421867 5.595877 3.215686 8.297606 23 C 2.920386 1.429316 7.914129 6.510668 10.153307 24 C 2.462201 1.434427 6.780787 4.484056 9.133566 25 C 1.420018 2.389755 8.080539 5.608219 10.626861 26 C 2.367566 2.350980 8.316529 6.470305 10.924128 27 C 7.087182 4.229009 5.148802 6.216870 7.488824 28 C 5.400154 2.864007 6.922960 6.841193 9.164227 29 C 7.833144 5.275241 7.449591 8.471402 9.445042 30 C 6.518867 4.172903 7.768705 8.112872 9.858952 31 C 5.164420 3.641790 9.057239 8.546544 11.125136 32 H 10.020405 7.225456 3.005620 5.733172 1.923487 33 H 7.931965 5.719677 1.882193 2.974640 5.410502 34 H 12.187317 10.011297 5.276026 6.788578 2.685991 35 H 11.167414 8.862654 2.271768 5.093175 2.979804 36 H 0.970255 3.607102 9.278855 6.341251 11.478042 37 H 7.291216 4.596840 3.275370 4.537909 6.200563 38 H 8.674375 5.806859 3.886555 6.133678 6.225258 39 H 5.236297 2.274814 5.077202 4.865905 7.445088 40 H 3.938488 3.368507 5.875377 2.807512 8.601545 41 H 4.135384 2.751300 5.622190 3.713766 8.609041 42 H 2.780606 2.076219 8.768306 7.252042 10.770577 43 H 2.555599 2.056807 7.025658 4.462925 9.064694 44 H 2.086814 3.291017 8.149371 5.414202 10.911318 45 H 2.498409 3.301395 9.394862 7.495207 11.998463 46 H 3.313943 2.776491 7.859060 6.256085 10.693916 47 H 4.979735 4.080446 9.986469 9.194041 12.006134 16 17 18 19 20 16 O 0.000000 17 N 4.616607 0.000000 18 N 4.599374 4.802336 0.000000 19 N 4.090286 2.327397 2.487719 0.000000 20 N 2.298544 2.320057 4.089932 2.395610 0.000000 21 N 3.061597 5.457341 2.253624 3.580197 3.764356 22 C 7.681252 4.726358 4.265949 3.650733 5.938376 23 C 6.017849 5.430014 1.448816 3.175187 5.240632 24 C 7.624176 5.459494 3.532799 3.819892 6.213892 25 C 8.017757 6.463998 3.692780 4.602411 6.892752 26 C 6.779712 6.002695 2.530730 3.891774 5.951720 27 C 3.476384 1.378075 3.667042 1.397719 1.294878 28 C 3.597470 3.563839 1.374681 1.378411 2.730845 29 C 1.219220 3.640142 3.607609 2.871865 1.416220 30 C 2.385055 4.097276 2.214839 2.428573 2.420218 31 C 4.269917 5.742870 1.396411 3.551355 4.494442 32 H 8.441085 4.740780 8.211953 6.197241 6.492297 33 H 7.819567 3.272763 6.801684 4.597451 5.532898 34 H 12.506613 8.469448 11.578576 9.757020 10.469986 35 H 10.479488 6.025561 10.096771 7.827630 8.251740 36 H 9.687084 8.113953 5.154539 6.287977 8.625647 37 H 5.472099 1.013490 4.984666 2.540925 3.188583 38 H 4.648649 1.012047 5.651792 3.227685 2.459805 39 H 5.041668 2.534164 2.779538 1.014458 3.263091 40 H 8.735123 5.586943 5.282707 4.714428 6.950745 41 H 7.095519 4.290614 4.020235 3.226269 5.372166 42 H 6.582215 6.358521 2.059364 4.104366 6.045964 43 H 8.448651 6.144775 4.317656 4.642507 7.022766 44 H 8.612522 6.788414 4.537241 5.142561 7.381989 45 H 7.174670 6.947334 3.029798 4.777133 6.649534 46 H 6.326016 5.418381 2.668015 3.471406 5.388326 47 H 5.190837 6.784170 2.159377 4.542859 5.573393 21 22 23 24 25 21 N 0.000000 22 C 6.370393 0.000000 23 C 3.634034 3.433273 0.000000 24 C 5.778770 1.523129 2.351060 0.000000 25 C 5.830900 2.551497 2.373146 1.549548 0.000000 26 C 4.468746 3.257304 1.535628 2.389738 1.528121 27 C 4.088354 4.729163 4.543737 5.129597 5.950911 28 C 2.260591 4.332141 2.556478 4.047455 4.502922 29 C 2.590414 6.469014 4.971125 6.443100 6.907310 30 C 1.384356 5.690610 3.637107 5.392760 5.711402 31 C 1.303510 5.637233 2.528894 4.821045 4.745040 32 H 9.174289 6.944621 8.410207 7.640796 9.128611 33 H 8.155225 4.207713 6.764066 5.564155 6.671244 34 H 12.917893 9.188726 11.388708 9.969095 11.470578 35 H 11.300673 7.536314 10.088976 8.756369 10.074207 36 H 7.269560 3.843185 3.708775 2.682718 1.961939 37 H 5.978229 4.041621 5.361827 4.994209 6.023924 38 H 6.022330 5.687216 6.382325 6.468079 7.452409 39 H 4.312049 2.880461 3.022436 3.107892 4.153513 40 H 7.410253 1.094973 4.325886 2.165509 2.886758 41 H 5.950138 1.095091 3.433364 2.178105 2.758769 42 H 3.917859 4.238548 1.096319 2.911690 2.791446 43 H 6.557577 2.148325 3.077347 1.096852 2.197869 44 H 6.596739 2.619341 3.346233 2.210682 1.100018 45 H 4.615862 4.294646 2.206513 3.351495 2.182402 46 H 4.389465 3.158915 2.168593 2.806123 2.179474 47 H 2.130483 6.164200 2.800695 5.147092 4.843576 26 27 28 29 30 26 C 0.000000 27 C 5.218404 0.000000 28 C 3.447172 2.333950 0.000000 29 C 5.748109 2.377551 2.462958 0.000000 30 C 4.479936 2.721578 1.377710 1.469407 0.000000 31 C 3.416601 4.456412 2.193812 3.580228 2.135435 32 H 9.284659 5.748778 7.327274 7.636895 7.996132 33 H 6.894303 4.425113 5.957105 6.781323 6.917686 34 H 12.082851 9.563509 10.924314 11.626157 11.808666 35 H 10.459249 7.365949 9.185174 9.610173 10.007811 36 H 3.224553 7.660158 6.137081 8.593335 7.321744 37 H 5.755790 2.077412 3.897159 4.429660 4.671599 38 H 6.945283 2.018584 4.345567 3.874311 4.638851 39 H 3.772989 2.099500 2.071124 3.828588 3.298470 40 H 3.916626 5.725961 5.409475 7.526494 6.760318 41 H 3.039149 4.224506 3.927485 5.908779 5.207771 42 H 2.176285 5.436802 3.338042 5.626274 4.222025 43 H 3.284816 5.913002 4.887261 7.271841 6.220218 44 H 2.199848 6.404067 5.196144 7.499217 6.396369 45 H 1.091897 6.060053 4.108853 6.254804 4.916816 46 H 1.094860 4.670746 3.192190 5.291321 4.185708 47 H 3.555523 5.520875 3.222892 4.609405 3.193241 31 32 33 34 35 31 C 0.000000 32 H 9.247440 0.000000 33 H 8.057443 4.544931 0.000000 34 H 12.758459 4.120533 6.871544 0.000000 35 H 11.309111 3.720121 3.818182 4.115144 0.000000 36 H 6.052455 10.079593 8.030169 11.931535 11.094601 37 H 6.082257 4.725999 2.356393 8.129672 5.516947 38 H 6.471803 4.739779 3.608267 8.541192 5.899518 39 H 4.040405 5.705663 4.134682 9.035893 7.317596 40 H 6.629495 7.435543 4.454000 9.230530 7.606623 41 H 5.340264 7.222345 4.027869 9.735298 7.657176 42 H 2.671100 9.014012 7.717518 11.892047 10.902909 43 H 5.549750 7.653444 5.996574 9.634880 8.853657 44 H 5.587336 9.523628 6.597894 11.689967 10.062184 45 H 3.505699 10.336744 7.947035 13.152624 11.543085 46 H 3.587290 9.082996 6.325997 11.998016 10.023237 47 H 1.082530 10.130999 8.955493 13.523751 12.226748 36 37 38 39 40 36 H 0.000000 37 H 7.651019 0.000000 38 H 9.121799 1.729512 0.000000 39 H 5.704607 2.456476 3.532189 0.000000 40 H 3.806392 4.795288 6.501303 3.944474 0.000000 41 H 4.417546 3.609177 5.214119 2.703721 1.789740 42 H 3.566566 6.340598 7.300976 3.926209 5.036486 43 H 2.430266 5.665662 7.146650 3.821832 2.448607 44 H 2.342950 6.227040 7.744520 4.705765 2.609834 45 H 3.438694 6.755537 7.858823 4.773508 4.851400 46 H 4.079854 5.143845 6.309763 3.503748 3.848765 47 H 5.890761 7.074446 7.538094 4.921722 7.083141 41 42 43 44 45 41 H 0.000000 42 H 4.403503 0.000000 43 H 3.071436 3.328148 0.000000 44 H 2.677356 3.856882 2.814678 0.000000 45 H 4.056882 2.440764 4.114585 2.710295 0.000000 46 H 2.581745 3.059434 3.853021 2.448297 1.780829 47 H 5.949987 2.556154 5.779205 5.721055 3.351992 46 47 46 H 0.000000 47 H 3.955394 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.078170 0.291747 -0.146021 2 15 0 -1.138369 -1.607315 0.808506 3 15 0 -5.815093 0.419591 -0.572039 4 8 0 -1.909784 -0.769426 -0.402520 5 8 0 -4.428886 -0.486998 -0.618355 6 8 0 0.287697 -1.672094 0.091749 7 8 0 -2.805022 1.379422 -1.258279 8 8 0 -0.917963 -0.505943 1.960018 9 8 0 -6.232264 0.396178 0.960047 10 8 0 -6.916853 -0.528328 -1.211255 11 8 0 4.380567 -4.102849 -0.767399 12 8 0 2.768811 -1.437054 -1.001415 13 8 0 -3.212874 0.728916 1.277898 14 8 0 -1.787059 -2.870033 1.190059 15 8 0 -5.551557 1.718855 -1.244004 16 8 0 4.096938 4.723445 0.269395 17 7 0 0.342285 2.158592 1.067627 18 7 0 4.368464 0.237992 -0.711028 19 7 0 2.245796 1.076032 0.279284 20 7 0 2.253286 3.429374 0.727251 21 7 0 5.491637 2.191577 -0.739485 22 6 0 1.361127 -2.441509 0.694148 23 6 0 4.167353 -1.191124 -0.838496 24 6 0 2.406035 -2.681766 -0.387686 25 6 0 3.714402 -3.284715 0.183039 26 6 0 4.577572 -2.038388 0.374772 27 6 0 1.661887 2.278078 0.688862 28 6 0 3.536770 1.199391 -0.187821 29 6 0 3.576778 3.620784 0.260978 30 6 0 4.229621 2.390065 -0.206232 31 6 0 5.542971 0.922140 -1.031089 32 1 0 -3.646779 1.852692 -1.475756 33 1 0 -1.774612 -0.069451 2.192590 34 1 0 -7.110982 -0.279960 -2.131409 35 1 0 -5.468609 0.633006 1.529673 36 1 0 3.833075 -4.883170 -0.948361 37 1 0 0.008918 1.288223 1.465728 38 1 0 -0.072619 3.014980 1.412147 39 1 0 1.665633 0.319635 -0.067703 40 1 0 0.968557 -3.393139 1.067318 41 1 0 1.771041 -1.860950 1.527303 42 1 0 4.709920 -1.516490 -1.733858 43 1 0 1.977390 -3.328624 -1.162878 44 1 0 3.541195 -3.828596 1.123376 45 1 0 5.641883 -2.281906 0.388149 46 1 0 4.319297 -1.514006 1.300535 47 1 0 6.379819 0.402009 -1.479443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2036571 0.0649394 0.0531180 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4108.4103127617 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66882690 A.U. after 13 cycles Convg = 0.3609D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005651734 RMS 0.001274635 Step number 59 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.67D-01 RLast= 3.95D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00289 0.00409 0.00514 0.00668 0.00701 Eigenvalues --- 0.00887 0.01076 0.01218 0.01293 0.01737 Eigenvalues --- 0.01974 0.02236 0.02329 0.02375 0.02423 Eigenvalues --- 0.02710 0.02863 0.03032 0.03108 0.03143 Eigenvalues --- 0.03504 0.03728 0.03805 0.04362 0.04761 Eigenvalues --- 0.04932 0.05167 0.05287 0.05481 0.05592 Eigenvalues --- 0.05672 0.05911 0.05967 0.06061 0.06477 Eigenvalues --- 0.06864 0.07452 0.07575 0.07759 0.08666 Eigenvalues --- 0.09390 0.11161 0.11574 0.11641 0.12167 Eigenvalues --- 0.13765 0.14241 0.14518 0.14684 0.15123 Eigenvalues --- 0.15330 0.15726 0.15938 0.15966 0.16008 Eigenvalues --- 0.16058 0.16391 0.16542 0.16793 0.16922 Eigenvalues --- 0.17514 0.17891 0.18353 0.18638 0.20186 Eigenvalues --- 0.20811 0.20932 0.21532 0.22236 0.23268 Eigenvalues --- 0.23726 0.24042 0.24432 0.24591 0.24974 Eigenvalues --- 0.24996 0.25059 0.25210 0.25736 0.26409 Eigenvalues --- 0.27475 0.27691 0.28399 0.30658 0.33395 Eigenvalues --- 0.33913 0.34070 0.34278 0.34316 0.34385 Eigenvalues --- 0.34400 0.34492 0.37434 0.38600 0.39602 Eigenvalues --- 0.40493 0.41745 0.43882 0.44181 0.45557 Eigenvalues --- 0.48113 0.49170 0.51082 0.51620 0.54337 Eigenvalues --- 0.55551 0.56306 0.58553 0.59987 0.60600 Eigenvalues --- 0.61283 0.61468 0.63532 0.66010 0.67041 Eigenvalues --- 0.74796 0.75090 0.77218 0.78954 0.79298 Eigenvalues --- 0.83490 0.89207 0.92005 0.93810 0.95682 Eigenvalues --- 0.97360 0.98172 0.99921 1.00096 1.02032 Eigenvalues --- 1.04348 1.15840 1.21680 2.97501 21.57633 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.073 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08326024 RMS(Int)= 0.00180488 Iteration 2 RMS(Cart)= 0.00345298 RMS(Int)= 0.00108318 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00108318 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00108318 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02179 0.00037 0.00000 -0.00019 -0.00019 3.02160 R2 3.07856 0.00143 0.00000 0.00117 0.00117 3.07973 R3 2.98479 -0.00061 0.00000 -0.00279 -0.00279 2.98200 R4 2.82627 0.00004 0.00000 0.00101 0.00101 2.82727 R5 3.14157 0.00004 0.00000 0.00120 0.00120 3.14276 R6 3.01860 0.00141 0.00000 0.00144 0.00144 3.02003 R7 3.03981 -0.00029 0.00000 -0.00164 -0.00164 3.03816 R8 2.77786 0.00002 0.00000 0.00030 0.00030 2.77816 R9 3.13126 -0.00048 0.00000 -0.00131 -0.00131 3.12995 R10 3.00096 -0.00021 0.00000 0.00017 0.00017 3.00113 R11 3.00046 -0.00037 0.00000 -0.00027 -0.00027 3.00018 R12 2.80869 0.00057 0.00000 0.00026 0.00026 2.80895 R13 2.74312 -0.00004 0.00000 0.00022 0.00022 2.74334 R14 1.87058 0.00108 0.00000 -0.00019 -0.00019 1.87039 R15 1.86927 0.00032 0.00000 0.00107 0.00107 1.87033 R16 1.85514 -0.00055 0.00000 0.00027 0.00027 1.85541 R17 1.83805 0.00010 0.00000 -0.00001 -0.00001 1.83804 R18 2.68345 0.00000 0.00000 -0.00013 -0.00013 2.68332 R19 1.83352 -0.00001 0.00000 0.00004 0.00004 1.83356 R20 2.70102 0.00209 0.00000 -0.00125 -0.00126 2.69976 R21 2.71067 0.00161 0.00000 0.00072 0.00071 2.71139 R22 2.30399 0.00008 0.00000 -0.00013 -0.00013 2.30386 R23 2.60418 -0.00565 0.00000 0.00341 0.00341 2.60759 R24 1.91522 -0.00185 0.00000 0.00148 0.00148 1.91670 R25 1.91249 -0.00192 0.00000 0.00137 0.00137 1.91386 R26 2.73787 0.00081 0.00000 0.00259 0.00259 2.74045 R27 2.59777 0.00067 0.00000 -0.00032 -0.00032 2.59745 R28 2.63883 0.00018 0.00000 0.00003 0.00003 2.63887 R29 2.64131 0.00029 0.00000 -0.00222 -0.00221 2.63910 R30 2.60482 -0.00056 0.00000 -0.00093 -0.00093 2.60389 R31 1.91705 -0.00004 0.00000 -0.00010 -0.00010 1.91695 R32 2.44696 -0.00031 0.00000 -0.00048 -0.00048 2.44649 R33 2.67627 -0.00084 0.00000 0.00122 0.00121 2.67748 R34 2.61605 -0.00066 0.00000 -0.00042 -0.00042 2.61564 R35 2.46328 -0.00089 0.00000 0.00021 0.00021 2.46348 R36 2.87830 0.00138 0.00000 0.00017 0.00017 2.87847 R37 2.06920 0.00002 0.00000 -0.00007 -0.00007 2.06913 R38 2.06942 0.00004 0.00000 -0.00023 -0.00023 2.06919 R39 2.90192 0.00007 0.00000 0.00021 0.00021 2.90213 R40 2.07174 0.00002 0.00000 -0.00012 -0.00012 2.07162 R41 2.92822 -0.00042 0.00000 -0.00138 -0.00138 2.92684 R42 2.07275 0.00004 0.00000 -0.00019 -0.00019 2.07256 R43 2.88773 -0.00106 0.00000 -0.00035 -0.00034 2.88739 R44 2.07873 0.00003 0.00000 -0.00003 -0.00003 2.07870 R45 2.06339 -0.00001 0.00000 0.00005 0.00005 2.06344 R46 2.06899 0.00002 0.00000 -0.00006 -0.00006 2.06892 R47 2.60349 0.00085 0.00000 0.00090 0.00090 2.60439 R48 2.77678 -0.00017 0.00000 -0.00068 -0.00068 2.77609 R49 2.04569 0.00002 0.00000 -0.00006 -0.00006 2.04563 A1 1.81530 -0.00083 0.00000 0.00218 0.00218 1.81748 A2 1.79023 0.00026 0.00000 0.00171 0.00171 1.79193 A3 1.99600 -0.00065 0.00000 -0.00193 -0.00193 1.99407 A4 1.84252 0.00129 0.00000 -0.00095 -0.00095 1.84157 A5 1.91887 -0.00110 0.00000 -0.00369 -0.00369 1.91518 A6 2.07685 0.00099 0.00000 0.00297 0.00297 2.07982 A7 1.67884 0.00347 0.00000 0.00007 0.00007 1.67891 A8 1.81312 -0.00003 0.00000 -0.00102 -0.00102 1.81210 A9 2.00122 -0.00145 0.00000 0.00090 0.00090 2.00212 A10 1.79943 0.00089 0.00000 0.00314 0.00314 1.80257 A11 2.06644 -0.00222 0.00000 -0.00340 -0.00340 2.06304 A12 2.05195 0.00016 0.00000 0.00051 0.00052 2.05246 A13 1.81179 -0.00038 0.00000 0.00182 0.00182 1.81361 A14 1.81585 -0.00022 0.00000 0.00023 0.00023 1.81608 A15 1.89369 0.00110 0.00000 -0.00160 -0.00160 1.89208 A16 1.76941 0.00001 0.00000 0.00011 0.00011 1.76953 A17 2.08937 -0.00032 0.00000 0.00024 0.00024 2.08961 A18 2.05207 -0.00025 0.00000 -0.00045 -0.00045 2.05162 A19 2.16117 0.00283 0.00000 -0.00620 -0.00620 2.15497 A20 2.00863 0.00131 0.00000 -0.00608 -0.00608 2.00255 A21 2.08916 -0.00417 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1.87336 A40 1.91449 -0.00244 0.00000 -0.00061 -0.00061 1.91388 A41 1.88760 -0.00086 0.00000 -0.00099 -0.00099 1.88660 A42 1.92936 -0.00336 0.00000 -0.00100 -0.00100 1.92835 A43 1.94681 0.00092 0.00000 0.00034 0.00034 1.94714 A44 1.91310 0.00054 0.00000 0.00038 0.00038 1.91348 A45 1.89186 0.00289 0.00000 0.00019 0.00021 1.89206 A46 1.83020 -0.00023 0.00000 0.00239 0.00235 1.83256 A47 1.91781 -0.00076 0.00000 -0.00144 -0.00144 1.91637 A48 2.02377 -0.00104 0.00000 -0.00393 -0.00391 2.01986 A49 1.87120 -0.00128 0.00000 0.00125 0.00124 1.87244 A50 1.92763 0.00051 0.00000 0.00149 0.00149 1.92912 A51 1.91826 0.00374 0.00000 0.00192 0.00193 1.92019 A52 1.85636 -0.00083 0.00000 -0.00085 -0.00089 1.85547 A53 1.88409 -0.00035 0.00000 -0.00181 -0.00180 1.88229 A54 1.95954 -0.00157 0.00000 0.00029 0.00031 1.95984 A55 1.90383 -0.00129 0.00000 -0.00057 -0.00058 1.90325 A56 1.93992 0.00044 0.00000 0.00098 0.00098 1.94090 A57 1.95387 -0.00013 0.00000 -0.00001 -0.00001 1.95386 A58 1.86386 -0.00155 0.00000 0.00012 0.00013 1.86399 A59 1.94031 0.00032 0.00000 0.00030 0.00030 1.94060 A60 1.77807 0.00144 0.00000 -0.00047 -0.00050 1.77757 A61 1.95443 -0.00064 0.00000 0.00024 0.00026 1.95468 A62 1.96594 0.00061 0.00000 -0.00026 -0.00025 1.96569 A63 1.77212 -0.00025 0.00000 0.00121 0.00118 1.77331 A64 1.97481 -0.00013 0.00000 -0.00024 -0.00023 1.97458 A65 1.91855 0.00029 0.00000 -0.00009 -0.00008 1.91847 A66 1.95005 -0.00091 0.00000 -0.00004 -0.00003 1.95002 A67 1.94279 0.00109 0.00000 -0.00023 -0.00023 1.94256 A68 1.90328 -0.00006 0.00000 -0.00052 -0.00053 1.90276 A69 1.98888 -0.00055 0.00000 -0.00236 -0.00240 1.98647 A70 2.10167 -0.00070 0.00000 0.00229 0.00225 2.10392 A71 2.19264 0.00125 0.00000 0.00003 0.00002 2.19266 A72 2.25624 0.00115 0.00000 0.00183 0.00182 2.25806 A73 1.87033 -0.00051 0.00000 -0.00027 -0.00028 1.87005 A74 2.15660 -0.00064 0.00000 -0.00158 -0.00157 2.15503 A75 2.11608 0.00022 0.00000 -0.00059 -0.00059 2.11549 A76 2.17747 -0.00001 0.00000 0.00064 0.00064 2.17811 A77 1.98962 -0.00021 0.00000 -0.00006 -0.00007 1.98955 A78 1.91738 0.00036 0.00000 0.00011 0.00011 1.91749 A79 2.27522 -0.00113 0.00000 -0.00061 -0.00062 2.27460 A80 2.08998 0.00077 0.00000 0.00048 0.00048 2.09046 A81 1.97439 0.00076 0.00000 0.00003 0.00003 1.97443 A82 2.10567 -0.00037 0.00000 0.00035 0.00035 2.10602 A83 2.20311 -0.00039 0.00000 -0.00039 -0.00039 2.20272 D1 -1.84757 0.00037 0.00000 0.05099 0.05099 -1.79658 D2 2.51890 -0.00084 0.00000 0.05071 0.05071 2.56961 D3 0.24554 -0.00188 0.00000 0.04685 0.04685 0.29239 D4 -3.06560 -0.00148 0.00000 -0.03040 -0.03040 -3.09600 D5 -1.18759 -0.00105 0.00000 -0.02805 -0.02806 -1.21565 D6 1.07301 0.00037 0.00000 -0.02744 -0.02744 1.04558 D7 2.69808 -0.00020 0.00000 -0.01583 -0.01583 2.68224 D8 0.80197 0.00019 0.00000 -0.01852 -0.01852 0.78344 D9 -1.36228 -0.00014 0.00000 -0.01485 -0.01484 -1.37712 D10 -2.56235 -0.00286 0.00000 -0.04495 -0.04495 -2.60730 D11 -0.72682 -0.00094 0.00000 -0.04183 -0.04183 -0.76866 D12 1.53596 -0.00177 0.00000 -0.04135 -0.04135 1.49461 D13 -3.04059 0.00080 0.00000 0.02875 0.02875 -3.01185 D14 1.39522 -0.00027 0.00000 0.02924 0.02923 1.42446 D15 -0.90438 0.00043 0.00000 0.02830 0.02830 -0.87608 D16 0.93804 -0.00224 0.00000 -0.01883 -0.01883 0.91920 D17 2.68125 0.00172 0.00000 -0.01813 -0.01813 2.66312 D18 -1.29377 -0.00039 0.00000 -0.01953 -0.01953 -1.31330 D19 -1.39241 0.00042 0.00000 0.04936 0.04936 -1.34306 D20 3.04564 0.00061 0.00000 0.04856 0.04856 3.09420 D21 0.84769 0.00043 0.00000 0.04985 0.04985 0.89753 D22 0.86942 0.00036 0.00000 -0.02800 -0.02800 0.84142 D23 2.74942 0.00002 0.00000 -0.02719 -0.02719 2.72223 D24 -1.24410 -0.00057 0.00000 -0.02753 -0.02753 -1.27163 D25 -1.78430 -0.00054 0.00000 0.00411 0.00411 -1.78019 D26 2.62204 -0.00007 0.00000 0.00206 0.00206 2.62411 D27 0.30962 0.00055 0.00000 0.00198 0.00198 0.31160 D28 2.83440 -0.00499 0.00000 -0.02579 -0.02579 2.80861 D29 0.73861 -0.00268 0.00000 -0.02536 -0.02536 0.71325 D30 -1.34716 -0.00141 0.00000 -0.02487 -0.02487 -1.37203 D31 -1.15673 0.00049 0.00000 0.00194 0.00192 -1.15481 D32 -3.08869 -0.00030 0.00000 0.00243 0.00244 -3.08625 D33 1.04366 -0.00022 0.00000 0.00249 0.00249 1.04615 D34 -2.56052 -0.00098 0.00000 0.02200 0.02200 -2.53853 D35 -0.38877 -0.00077 0.00000 0.01883 0.01884 -0.36993 D36 1.68300 -0.00068 0.00000 0.02119 0.02119 1.70419 D37 2.09954 0.00062 0.00000 -0.01826 -0.01827 2.08127 D38 -0.02568 0.00089 0.00000 -0.01919 -0.01919 -0.04487 D39 -2.10900 0.00099 0.00000 -0.01893 -0.01894 -2.12793 D40 0.52006 0.00178 0.00000 0.17348 0.16987 0.68993 D41 -2.62451 0.00161 0.00000 0.16001 0.15639 -2.46813 D42 3.08742 -0.00181 0.00000 -0.06348 -0.05986 3.02756 D43 -0.05715 -0.00199 0.00000 -0.07696 -0.07335 -0.13050 D44 0.52862 0.00077 0.00000 -0.03744 -0.03745 0.49117 D45 -1.52300 -0.00036 0.00000 -0.03816 -0.03815 -1.56115 D46 2.59805 0.00072 0.00000 -0.03836 -0.03836 2.55969 D47 -2.69771 0.00064 0.00000 -0.03711 -0.03712 -2.73483 D48 1.53386 -0.00049 0.00000 -0.03783 -0.03782 1.49604 D49 -0.62828 0.00059 0.00000 -0.03804 -0.03803 -0.66631 D50 -0.08303 -0.00017 0.00000 -0.00255 -0.00255 -0.08558 D51 3.06403 -0.00030 0.00000 0.00137 0.00137 3.06540 D52 3.12991 0.00015 0.00000 -0.00272 -0.00272 3.12718 D53 -0.00622 0.00003 0.00000 0.00120 0.00119 -0.00502 D54 -3.06580 -0.00015 0.00000 -0.00172 -0.00172 -3.06752 D55 0.08072 -0.00010 0.00000 -0.00055 -0.00055 0.08016 D56 0.00847 0.00002 0.00000 -0.00137 -0.00137 0.00710 D57 -3.12820 0.00007 0.00000 -0.00020 -0.00019 -3.12840 D58 3.06821 -0.00023 0.00000 -0.01747 -0.01746 3.05075 D59 -0.07022 -0.00003 0.00000 -0.00317 -0.00317 -0.07340 D60 0.41723 0.00004 0.00000 -0.03364 -0.03362 0.38361 D61 -2.72120 0.00023 0.00000 -0.01935 -0.01934 -2.74054 D62 -3.09096 -0.00012 0.00000 0.00398 0.00398 -3.08698 D63 0.04437 0.00002 0.00000 -0.00050 -0.00050 0.04386 D64 -0.43439 -0.00026 0.00000 0.01877 0.01879 -0.41560 D65 2.70094 -0.00012 0.00000 0.01428 0.01430 2.71524 D66 -3.06273 0.00026 0.00000 0.02012 0.02015 -3.04259 D67 0.07551 0.00006 0.00000 0.00497 0.00496 0.08047 D68 3.10117 0.00011 0.00000 -0.00073 -0.00073 3.10043 D69 -0.04729 -0.00008 0.00000 -0.00291 -0.00291 -0.05020 D70 0.00265 0.00006 0.00000 -0.00012 -0.00012 0.00253 D71 -3.10074 -0.00002 0.00000 0.00076 0.00075 -3.10000 D72 -0.00691 -0.00005 0.00000 0.00093 0.00093 -0.00598 D73 3.12943 -0.00011 0.00000 -0.00032 -0.00032 3.12912 D74 0.90979 0.00226 0.00000 0.00446 0.00448 0.91427 D75 2.97225 0.00269 0.00000 0.00484 0.00483 2.97708 D76 -1.15269 0.00126 0.00000 0.00588 0.00588 -1.14682 D77 2.99607 0.00058 0.00000 0.00430 0.00431 3.00039 D78 -1.22466 0.00102 0.00000 0.00468 0.00467 -1.21999 D79 0.93359 -0.00042 0.00000 0.00571 0.00571 0.93930 D80 -1.15378 -0.00045 0.00000 0.00431 0.00433 -1.14945 D81 0.90868 -0.00001 0.00000 0.00469 0.00468 0.91336 D82 3.06692 -0.00145 0.00000 0.00573 0.00572 3.07265 D83 0.64173 0.00036 0.00000 -0.01060 -0.01061 0.63112 D84 2.73405 -0.00094 0.00000 -0.01002 -0.01003 2.72402 D85 -1.41673 -0.00089 0.00000 -0.01092 -0.01093 -1.42766 D86 2.72724 0.00321 0.00000 -0.01094 -0.01095 2.71629 D87 -1.46363 0.00192 0.00000 -0.01037 -0.01037 -1.47400 D88 0.66878 0.00197 0.00000 -0.01127 -0.01127 0.65751 D89 -1.42341 0.00113 0.00000 -0.01100 -0.01100 -1.43440 D90 0.66891 -0.00016 0.00000 -0.01042 -0.01042 0.65850 D91 2.80132 -0.00011 0.00000 -0.01132 -0.01132 2.79000 D92 -1.55915 0.00078 0.00000 0.01164 0.01165 -1.54751 D93 0.42646 -0.00029 0.00000 0.01153 0.01152 0.43798 D94 2.53136 0.00097 0.00000 0.01106 0.01106 2.54242 D95 2.62530 -0.00236 0.00000 0.00968 0.00968 2.63498 D96 -1.67227 -0.00344 0.00000 0.00956 0.00956 -1.66272 D97 0.43263 -0.00217 0.00000 0.00909 0.00909 0.44172 D98 0.48735 0.00011 0.00000 0.00950 0.00949 0.49685 D99 2.47297 -0.00096 0.00000 0.00938 0.00937 2.48234 D100 -1.70531 0.00030 0.00000 0.00891 0.00891 -1.69641 D101 1.41734 -0.00059 0.00000 -0.00077 -0.00077 1.41657 D102 -0.69242 0.00014 0.00000 -0.00118 -0.00118 -0.69360 D103 -2.82495 0.00008 0.00000 -0.00031 -0.00031 -2.82527 D104 -0.63417 -0.00047 0.00000 -0.00059 -0.00058 -0.63476 D105 -2.74394 0.00026 0.00000 -0.00100 -0.00099 -2.74493 D106 1.40672 0.00020 0.00000 -0.00013 -0.00013 1.40659 D107 -2.73102 -0.00087 0.00000 -0.00047 -0.00046 -2.73148 D108 1.44240 -0.00014 0.00000 -0.00088 -0.00087 1.44153 D109 -0.69013 -0.00020 0.00000 -0.00001 -0.00001 -0.69014 D110 0.00247 -0.00005 0.00000 -0.00072 -0.00071 0.00176 D111 3.11054 -0.00003 0.00000 -0.00151 -0.00150 3.10904 D112 -3.13404 -0.00017 0.00000 0.00291 0.00291 -3.13114 D113 -0.02597 -0.00015 0.00000 0.00212 0.00212 -0.02386 D114 -0.02501 0.00005 0.00000 -0.00366 -0.00365 -0.02867 D115 -3.12522 -0.00003 0.00000 -0.00270 -0.00270 -3.12793 D116 3.12372 0.00025 0.00000 -0.00138 -0.00138 3.12234 D117 0.02351 0.00017 0.00000 -0.00043 -0.00043 0.02308 Item Value Threshold Converged? Maximum Force 0.005652 0.002500 NO RMS Force 0.001275 0.001667 YES Maximum Displacement 0.383132 0.010000 NO RMS Displacement 0.083386 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.873267 0.000000 3 P 2.767392 5.240084 0.000000 4 O 1.598964 1.663078 4.085243 0.000000 5 O 1.629723 3.727733 1.656298 2.546631 0.000000 6 O 3.915997 1.598133 6.472497 2.427641 4.900962 7 O 1.578004 4.009899 3.243248 2.480654 2.553790 8 O 3.130861 1.607727 5.562988 2.574588 4.344436 9 O 3.306960 5.394751 1.588131 4.645690 2.555456 10 O 4.066456 6.160225 1.587629 5.085663 2.557532 11 O 8.685411 6.251640 11.114144 7.118110 9.473854 12 O 6.207434 4.320137 8.831573 4.781081 7.288607 13 O 1.496128 3.156336 3.181045 2.600060 2.557499 14 O 3.643371 1.470138 5.404530 2.640355 3.926466 15 O 3.075668 5.894712 1.486432 4.508334 2.551026 16 O 8.540322 8.213205 11.003656 8.181844 10.137890 17 N 4.090431 4.030482 6.642162 3.913791 5.717909 18 N 7.542525 6.000000 10.271759 6.385921 8.879555 19 N 5.448760 4.335653 8.194277 4.583827 6.945668 20 N 6.316785 6.049338 8.826278 6.010362 7.933088 21 N 8.894975 7.787048 11.583356 8.007304 10.365934 22 C 5.291279 2.634580 7.796165 3.831770 6.218389 23 C 7.485449 5.574789 10.164164 6.123838 8.651952 24 C 6.257370 3.888100 8.767343 4.716753 7.152364 25 C 7.701623 5.167875 10.223265 6.185862 8.611363 26 C 8.067008 5.748878 10.738624 6.667033 9.193572 27 C 5.258955 4.769591 7.888347 4.798326 6.861091 28 C 6.749425 5.531457 9.483917 5.804034 8.209050 29 C 7.540363 7.042722 10.098584 7.067326 9.131203 30 C 7.691116 6.755178 10.368721 6.923782 9.213808 31 C 8.779833 7.373474 11.494787 7.698806 10.154315 32 H 2.125974 4.850670 2.762152 3.320186 2.601416 33 H 2.695307 2.162285 4.882700 2.679036 3.872987 34 H 4.542560 6.751068 2.144337 5.525333 3.083793 35 H 2.881462 4.829726 2.140376 4.224039 2.625659 36 H 8.657723 6.196732 10.945278 7.065053 9.290701 37 H 3.682479 3.203077 6.294343 3.384351 5.268550 38 H 4.403886 4.773818 6.713651 4.560608 6.017043 39 H 4.797114 3.519102 7.551433 3.747626 6.200498 40 H 5.588731 2.759851 7.874349 4.147143 6.289071 41 H 5.598040 3.014832 8.187796 4.308739 6.695821 42 H 8.206089 6.386388 10.815789 6.811217 9.288233 43 H 6.287062 4.054619 8.615839 4.694413 6.970615 44 H 7.910315 5.183761 10.363248 6.428971 8.764633 45 H 9.156156 6.826550 11.827764 7.752831 10.278029 46 H 7.809983 5.483127 10.513251 6.518398 9.027051 47 H 9.645571 8.112290 12.346312 8.478542 10.955775 6 7 8 9 10 6 O 0.000000 7 O 4.591900 0.000000 8 O 2.513802 4.212820 0.000000 9 O 6.834023 4.174364 5.398202 0.000000 10 O 7.388192 4.562279 6.737858 2.457291 0.000000 11 O 4.838857 9.106860 6.984368 11.568685 11.785143 12 O 2.728524 6.353143 4.851264 9.374906 9.760081 13 O 4.417991 2.651329 2.703967 2.980532 4.600390 14 O 2.633645 4.996575 2.633623 5.409847 6.011647 15 O 6.916400 2.797804 6.082262 2.659457 2.629259 16 O 7.411275 8.001333 7.421833 11.294390 12.464349 17 N 3.900815 4.010969 3.109568 6.806024 8.097842 18 N 4.563379 7.432794 5.982414 10.742792 11.402682 19 N 3.340064 5.393989 3.933379 8.531799 9.474040 20 N 5.460720 5.941411 5.193288 9.057878 10.290610 21 N 6.514706 8.539641 7.454679 12.027744 12.853012 22 C 1.451714 6.030643 3.264342 8.029017 8.649220 23 C 4.017428 7.563473 5.871042 10.657159 11.147354 24 C 2.396971 6.723500 4.634660 9.198905 9.561403 25 C 3.789521 8.214698 5.714224 10.554370 11.008920 26 C 4.313276 8.407936 5.953409 11.050970 11.690063 27 C 4.179605 5.058003 4.010256 8.138596 9.299366 28 C 4.316954 6.579094 5.238155 9.885394 10.731711 29 C 6.198236 7.100567 6.322383 10.405361 11.524157 30 C 5.639520 7.355396 6.285971 10.754453 11.692852 31 C 5.955794 8.539606 7.265455 11.984083 12.661901 32 H 5.545335 0.989768 5.014267 3.826575 4.080209 33 H 3.350332 3.885144 0.989738 4.559746 6.128516 34 H 7.852214 4.743393 7.401343 3.284566 0.972650 35 H 6.280658 3.880888 4.609743 0.981840 3.305619 36 H 4.896934 9.160174 7.103816 11.416827 11.496335 37 H 3.271553 3.995235 2.122852 6.332056 7.698432 38 H 4.841832 4.230268 3.683767 6.769851 8.241944 39 H 2.404518 4.841238 3.434487 7.965199 8.743551 40 H 2.091835 6.531426 3.568087 8.017219 8.580437 41 H 2.072157 6.338863 3.074916 8.271235 9.168878 42 H 4.793269 8.182019 6.834873 11.419329 11.725478 43 H 2.677013 6.735945 5.115527 9.171228 9.256036 44 H 4.039446 8.609273 5.653931 10.548177 11.116375 45 H 5.395708 9.466487 7.008625 12.139894 12.767357 46 H 4.209272 8.228168 5.410446 10.689476 11.550224 47 H 6.620874 9.419696 8.124791 12.875906 13.450729 11 12 13 14 15 11 O 0.000000 12 O 3.115959 0.000000 13 O 9.248026 6.810438 0.000000 14 O 6.553285 5.247407 3.854173 0.000000 15 O 11.546642 9.003202 3.588465 6.365647 0.000000 16 O 8.895307 6.427406 8.474726 9.622934 10.483552 17 N 7.677879 4.785795 3.894263 5.450628 6.437293 18 N 4.343925 2.335060 7.922212 7.131973 10.212389 19 N 5.704387 2.855658 5.622609 5.694848 8.105605 20 N 7.973198 5.181747 6.194922 7.473489 8.432331 21 N 6.394752 4.548408 9.135312 9.047037 11.299510 22 C 3.745453 2.423883 5.612336 3.196344 8.323669 23 C 2.921064 1.428650 7.972737 6.493768 10.276364 24 C 2.461522 1.434805 6.801877 4.459141 9.172056 25 C 1.419951 2.388661 8.109207 5.575373 10.668318 26 C 2.367476 2.352679 8.371510 6.443081 11.021564 27 C 7.092226 4.216527 5.216769 6.196987 7.644251 28 C 5.403237 2.857933 6.993352 6.817202 9.339477 29 C 7.837080 5.271544 7.530158 8.445183 9.680966 30 C 6.522362 4.171506 7.846886 8.086388 10.078134 31 C 5.166598 3.648268 9.134035 8.523544 11.333105 32 H 10.065949 7.328458 3.012573 5.703937 1.954402 33 H 7.951680 5.747170 1.879501 2.980253 5.416826 34 H 12.141467 10.074439 5.254459 6.683324 2.685159 35 H 11.067233 8.818037 2.179918 4.978162 2.990062 36 H 0.970276 3.597375 9.280078 6.304448 11.466177 37 H 7.320219 4.614568 3.353318 4.566359 6.316455 38 H 8.667399 5.784368 3.982924 6.139404 6.390732 39 H 5.237867 2.262770 5.147209 4.864732 7.559856 40 H 3.941618 3.369858 5.865688 2.772977 8.579802 41 H 4.138233 2.751825 5.664072 3.704120 8.668710 42 H 2.789907 2.074570 8.823718 7.242498 10.890807 43 H 2.558170 2.055750 7.020378 4.429963 9.062842 44 H 2.086948 3.292959 8.173573 5.376126 10.933007 45 H 2.498752 3.300840 9.452117 7.465781 12.099977 46 H 3.313752 2.783886 7.925878 6.230042 10.806826 47 H 4.981395 4.090997 10.063791 9.173171 12.215779 16 17 18 19 20 16 O 0.000000 17 N 4.618823 0.000000 18 N 4.599405 4.800933 0.000000 19 N 4.088939 2.326102 2.488196 0.000000 20 N 2.298678 2.322916 4.090280 2.394351 0.000000 21 N 3.061092 5.456909 2.253753 3.579429 3.764209 22 C 7.648414 4.723385 4.246190 3.636760 5.913772 23 C 6.019817 5.431606 1.450186 3.179589 5.243861 24 C 7.612797 5.445755 3.528360 3.809405 6.201070 25 C 8.017020 6.489006 3.690925 4.619627 6.902987 26 C 6.785942 6.049739 2.528878 3.927381 5.977313 27 C 3.475986 1.379878 3.666886 1.396549 1.294626 28 C 3.598059 3.563213 1.374514 1.377920 2.731480 29 C 1.219152 3.642256 3.607420 2.870607 1.416861 30 C 2.385061 4.097581 2.214861 2.427535 2.420393 31 C 4.269639 5.741728 1.396429 3.551234 4.494535 32 H 8.675584 4.795251 8.377169 6.321931 6.669217 33 H 7.809617 3.305011 6.817252 4.616076 5.530817 34 H 12.738228 8.520666 11.705203 9.846587 10.630912 35 H 10.513361 6.008386 10.074103 7.800748 8.264191 36 H 9.686567 8.106113 5.155785 6.285333 8.622558 37 H 5.422133 1.014274 4.982409 2.537315 3.141617 38 H 4.610386 1.012771 5.627451 3.205982 2.421265 39 H 5.044746 2.526164 2.782229 1.014407 3.264325 40 H 8.699024 5.584940 5.263227 4.701310 6.924541 41 H 7.053875 4.329248 3.988780 3.230642 5.355792 42 H 6.581052 6.339982 2.061414 4.094868 6.038592 43 H 8.439282 6.099816 4.321031 4.616458 6.999139 44 H 8.610516 6.836846 4.533120 5.171750 7.400399 45 H 7.189273 7.002790 3.031811 4.818134 6.684732 46 H 6.330245 5.499430 2.660928 3.529650 5.427544 47 H 5.190228 6.782760 2.159581 4.543051 5.573396 21 22 23 24 25 21 N 0.000000 22 C 6.339745 0.000000 23 C 3.634874 3.426487 0.000000 24 C 5.772204 1.523221 2.351951 0.000000 25 C 5.822085 2.551227 2.374239 1.548818 0.000000 26 C 4.455665 3.250304 1.535742 2.388548 1.527940 27 C 4.087587 4.713043 4.546998 5.117248 5.967358 28 C 2.260884 4.308277 2.558632 4.037385 4.507100 29 C 2.589514 6.439125 4.973251 6.431555 6.909789 30 C 1.384135 5.660884 3.638963 5.382981 5.710251 31 C 1.303620 5.611637 2.528863 4.817660 4.734148 32 H 9.395586 6.986118 8.536723 7.692522 9.191548 33 H 8.156627 4.222756 6.789629 5.579421 6.697082 34 H 13.117372 9.156166 11.464885 9.954311 11.437418 35 H 11.306240 7.439286 10.046460 8.668127 9.981349 36 H 7.272549 3.847942 3.708769 2.681228 1.961841 37 H 5.951463 4.065656 5.378793 5.014514 6.063026 38 H 5.988263 5.676327 6.367665 6.449731 7.460407 39 H 4.315580 2.887038 3.026647 3.102658 4.173560 40 H 7.377595 1.094936 4.319511 2.164839 2.883587 41 H 5.899528 1.094971 3.419859 2.178336 2.760967 42 H 3.924682 4.241074 1.096255 2.921564 2.799662 43 H 6.564451 2.147905 3.084233 1.096752 2.197854 44 H 6.579917 2.621438 3.347115 2.210203 1.100000 45 H 4.606203 4.288603 2.206475 3.350551 2.182242 46 H 4.361915 3.149064 2.168609 2.804738 2.179126 47 H 2.130345 6.141226 2.799776 5.147649 4.827341 26 27 28 29 30 26 C 0.000000 27 C 5.253289 0.000000 28 C 3.461921 2.333817 0.000000 29 C 5.760047 2.377401 2.463390 0.000000 30 C 4.484257 2.721029 1.378185 1.469045 0.000000 31 C 3.395383 4.455914 2.193861 3.579619 2.135299 32 H 9.397208 5.883422 7.494869 7.849527 8.201279 33 H 6.928243 4.437238 5.968057 6.777320 6.919101 34 H 12.107811 9.675103 11.056629 11.823645 11.988653 35 H 10.396236 7.358635 9.169415 9.629516 10.011309 36 H 3.224361 7.655851 6.135265 8.592036 7.321789 37 H 5.798409 2.048812 3.884134 4.386051 4.641508 38 H 6.965150 1.990107 4.318562 3.836942 4.604734 39 H 3.809728 2.098775 2.073403 3.831317 3.301553 40 H 3.906408 5.709608 5.385895 7.494494 6.729261 41 H 3.029783 4.228507 3.900612 5.874178 5.167386 42 H 2.177419 5.425697 3.333519 5.622857 4.221794 43 H 3.286794 5.882815 4.875936 7.259084 6.214610 44 H 2.199496 6.434003 5.203078 7.503238 6.393566 45 H 1.091924 6.102989 4.129915 6.275430 4.928387 46 H 1.094828 4.728237 3.212628 5.305899 4.186817 47 H 3.519945 5.520415 3.222968 4.608569 3.192986 31 32 33 34 35 31 C 0.000000 32 H 9.448309 0.000000 33 H 8.066084 4.552050 0.000000 34 H 12.929620 4.160735 6.834670 0.000000 35 H 11.301185 3.695346 3.714484 4.113206 0.000000 36 H 6.056402 10.093109 8.043503 11.847763 10.976988 37 H 6.068741 4.822925 2.400441 8.209283 5.502760 38 H 6.442289 4.860087 3.643560 8.667029 5.942771 39 H 4.043857 5.810638 4.177668 9.109676 7.293996 40 H 6.602662 7.439066 4.458075 9.138686 7.477983 41 H 5.293473 7.297348 4.062526 9.726211 7.579480 42 H 2.681902 9.133745 7.742330 11.976204 10.862929 43 H 5.562906 7.664602 5.994712 9.589220 8.745365 44 H 5.567472 9.574986 6.628449 11.620543 9.955538 45 H 3.484409 10.454477 7.983070 13.176264 11.480257 46 H 3.549943 9.212422 6.367858 12.029860 9.968224 47 H 1.082499 10.334623 8.965969 13.698784 12.217731 36 37 38 39 40 36 H 0.000000 37 H 7.676059 0.000000 38 H 9.107470 1.701219 0.000000 39 H 5.697552 2.486757 3.522098 0.000000 40 H 3.814348 4.819003 6.492506 3.949877 0.000000 41 H 4.424540 3.652545 5.228365 2.739537 1.789849 42 H 3.576376 6.349569 7.271127 3.913144 5.042006 43 H 2.429610 5.669824 7.107346 3.793557 2.449220 44 H 2.343937 6.280140 7.771656 4.740975 2.605553 45 H 3.439292 6.800596 7.884799 4.810575 4.842216 46 H 4.079666 5.201161 6.353613 3.566957 3.832924 47 H 5.897724 7.064775 7.509415 4.925388 7.058558 41 42 43 44 45 41 H 0.000000 42 H 4.397008 0.000000 43 H 3.071308 3.348063 0.000000 44 H 2.686717 3.864081 2.811566 0.000000 45 H 4.048565 2.439354 4.117587 2.709606 0.000000 46 H 2.569042 3.058842 3.852889 2.447655 1.780491 47 H 5.901330 2.574857 5.802879 5.691568 3.307223 46 47 46 H 0.000000 47 H 3.900110 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.109893 0.346493 -0.178990 2 15 0 -1.150393 -1.506072 0.812992 3 15 0 -5.854862 0.371057 -0.529710 4 8 0 -1.909494 -0.682733 -0.416523 5 8 0 -4.441134 -0.487972 -0.611962 6 8 0 0.279171 -1.594927 0.104134 7 8 0 -2.886646 1.408892 -1.324226 8 8 0 -0.931547 -0.387333 1.946709 9 8 0 -6.190416 0.406455 1.022164 10 8 0 -6.953495 -0.642421 -1.064903 11 8 0 4.285954 -4.172368 -0.742641 12 8 0 2.771974 -1.460856 -0.997140 13 8 0 -3.245873 0.816293 1.234940 14 8 0 -1.807723 -2.759430 1.210881 15 8 0 -5.674017 1.644989 -1.273937 16 8 0 4.244476 4.663860 0.280020 17 7 0 0.365725 2.227860 0.875603 18 7 0 4.413795 0.169243 -0.681375 19 7 0 2.275401 1.081033 0.205773 20 7 0 2.338791 3.432915 0.650238 21 7 0 5.600201 2.085328 -0.659908 22 6 0 1.328154 -2.393534 0.711865 23 6 0 4.174322 -1.254428 -0.818681 24 6 0 2.361489 -2.683784 -0.368957 25 6 0 3.646388 -3.330469 0.205211 26 6 0 4.551067 -2.114146 0.396824 27 6 0 1.712139 2.302067 0.582815 28 6 0 3.590518 1.158195 -0.198180 29 6 0 3.689100 3.579063 0.246752 30 6 0 4.322082 2.326128 -0.186351 31 6 0 5.623828 0.813837 -0.946575 32 1 0 -3.749338 1.835775 -1.554822 33 1 0 -1.785872 0.068192 2.152147 34 1 0 -7.202424 -0.445340 -1.984273 35 1 0 -5.399503 0.671740 1.539940 36 1 0 3.711403 -4.932655 -0.925097 37 1 0 0.051558 1.407714 1.382961 38 1 0 0.015193 3.102997 1.245697 39 1 0 1.687147 0.337074 -0.154095 40 1 0 0.904244 -3.326637 1.097230 41 1 0 1.759683 -1.817147 1.536802 42 1 0 4.715689 -1.591235 -1.710453 43 1 0 1.906433 -3.320219 -1.137552 44 1 0 3.452821 -3.866325 1.146163 45 1 0 5.606391 -2.393967 0.413863 46 1 0 4.308636 -1.579849 1.321162 47 1 0 6.463397 0.265901 -1.354855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2073614 0.0641001 0.0526098 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4106.1919855427 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66966312 A.U. after 12 cycles Convg = 0.8986D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003983957 RMS 0.000855861 Step number 60 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 3.43D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00272 0.00410 0.00488 0.00647 0.00695 Eigenvalues --- 0.00776 0.01094 0.01195 0.01296 0.01729 Eigenvalues --- 0.01974 0.02164 0.02321 0.02327 0.02373 Eigenvalues --- 0.02704 0.02851 0.02984 0.03088 0.03145 Eigenvalues --- 0.03495 0.03559 0.03731 0.04340 0.04756 Eigenvalues --- 0.04923 0.05131 0.05252 0.05467 0.05596 Eigenvalues --- 0.05656 0.05923 0.05983 0.06056 0.06488 Eigenvalues --- 0.06864 0.07432 0.07568 0.07792 0.08617 Eigenvalues --- 0.09386 0.11175 0.11614 0.11649 0.12151 Eigenvalues --- 0.13774 0.14311 0.14521 0.14691 0.15105 Eigenvalues --- 0.15325 0.15751 0.15846 0.15966 0.16021 Eigenvalues --- 0.16041 0.16422 0.16550 0.16715 0.16925 Eigenvalues --- 0.17483 0.17898 0.18337 0.18643 0.20097 Eigenvalues --- 0.20728 0.20929 0.21455 0.22159 0.23137 Eigenvalues --- 0.23729 0.24100 0.24415 0.24524 0.24980 Eigenvalues --- 0.24989 0.25045 0.25229 0.25713 0.26418 Eigenvalues --- 0.27471 0.27696 0.28407 0.30818 0.33015 Eigenvalues --- 0.33913 0.34070 0.34277 0.34315 0.34369 Eigenvalues --- 0.34386 0.34491 0.37412 0.38618 0.39567 Eigenvalues --- 0.40515 0.41726 0.43842 0.44162 0.45516 Eigenvalues --- 0.48108 0.49163 0.51081 0.51633 0.54406 Eigenvalues --- 0.55550 0.56180 0.58889 0.60166 0.60651 Eigenvalues --- 0.61249 0.61433 0.63031 0.66114 0.66903 Eigenvalues --- 0.74085 0.74810 0.77161 0.79158 0.79422 Eigenvalues --- 0.82891 0.89551 0.92049 0.94011 0.95687 Eigenvalues --- 0.97255 0.98160 0.99974 1.00302 1.01989 Eigenvalues --- 1.02424 1.16863 1.21883 2.83555 20.74620 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.097 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02479641 RMS(Int)= 0.00020050 Iteration 2 RMS(Cart)= 0.00061569 RMS(Int)= 0.00012030 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02160 -0.00014 0.00000 -0.00073 -0.00073 3.02088 R2 3.07973 0.00073 0.00000 0.00121 0.00121 3.08094 R3 2.98200 0.00048 0.00000 -0.00049 -0.00049 2.98150 R4 2.82727 0.00045 0.00000 0.00034 0.00034 2.82761 R5 3.14276 0.00001 0.00000 0.00060 0.00060 3.14336 R6 3.02003 0.00102 0.00000 0.00088 0.00088 3.02091 R7 3.03816 -0.00001 0.00000 -0.00030 -0.00030 3.03786 R8 2.77816 0.00005 0.00000 0.00011 0.00011 2.77826 R9 3.12995 0.00041 0.00000 -0.00078 -0.00078 3.12917 R10 3.00113 -0.00070 0.00000 0.00038 0.00038 3.00151 R11 3.00018 0.00008 0.00000 -0.00008 -0.00008 3.00010 R12 2.80895 0.00038 0.00000 0.00040 0.00040 2.80935 R13 2.74334 -0.00006 0.00000 0.00153 0.00153 2.74488 R14 1.87039 0.00094 0.00000 0.00098 0.00098 1.87137 R15 1.87033 0.00008 0.00000 0.00082 0.00082 1.87116 R16 1.85541 0.00037 0.00000 0.00003 0.00003 1.85544 R17 1.83804 0.00009 0.00000 0.00001 0.00001 1.83805 R18 2.68332 -0.00001 0.00000 -0.00016 -0.00016 2.68316 R19 1.83356 -0.00002 0.00000 0.00001 0.00001 1.83356 R20 2.69976 0.00149 0.00000 -0.00028 -0.00028 2.69948 R21 2.71139 0.00108 0.00000 -0.00047 -0.00048 2.71091 R22 2.30386 -0.00007 0.00000 -0.00003 -0.00003 2.30384 R23 2.60759 0.00085 0.00000 0.00564 0.00564 2.61323 R24 1.91670 -0.00003 0.00000 0.00186 0.00186 1.91856 R25 1.91386 -0.00006 0.00000 0.00202 0.00202 1.91588 R26 2.74045 0.00059 0.00000 0.00087 0.00087 2.74133 R27 2.59745 0.00034 0.00000 0.00022 0.00022 2.59768 R28 2.63887 0.00005 0.00000 0.00001 0.00001 2.63888 R29 2.63910 -0.00047 0.00000 -0.00161 -0.00161 2.63748 R30 2.60389 -0.00050 0.00000 -0.00053 -0.00053 2.60336 R31 1.91695 0.00002 0.00000 0.00018 0.00018 1.91713 R32 2.44649 -0.00055 0.00000 -0.00068 -0.00068 2.44581 R33 2.67748 0.00009 0.00000 0.00052 0.00052 2.67800 R34 2.61564 -0.00047 0.00000 -0.00014 -0.00014 2.61550 R35 2.46348 -0.00057 0.00000 -0.00007 -0.00007 2.46341 R36 2.87847 0.00107 0.00000 0.00016 0.00016 2.87864 R37 2.06913 0.00001 0.00000 -0.00029 -0.00029 2.06884 R38 2.06919 0.00009 0.00000 0.00003 0.00003 2.06922 R39 2.90213 0.00000 0.00000 0.00011 0.00012 2.90225 R40 2.07162 0.00003 0.00000 -0.00003 -0.00003 2.07160 R41 2.92684 -0.00022 0.00000 -0.00042 -0.00042 2.92642 R42 2.07256 0.00003 0.00000 -0.00004 -0.00004 2.07252 R43 2.88739 -0.00078 0.00000 0.00007 0.00007 2.88745 R44 2.07870 0.00002 0.00000 0.00007 0.00007 2.07877 R45 2.06344 -0.00002 0.00000 -0.00001 -0.00001 2.06342 R46 2.06892 0.00002 0.00000 0.00001 0.00001 2.06894 R47 2.60439 0.00058 0.00000 0.00041 0.00041 2.60480 R48 2.77609 -0.00024 0.00000 -0.00029 -0.00029 2.77580 R49 2.04563 0.00005 0.00000 0.00002 0.00002 2.04565 A1 1.81748 -0.00004 0.00000 0.00026 0.00026 1.81774 A2 1.79193 0.00058 0.00000 0.00326 0.00326 1.79519 A3 1.99407 -0.00109 0.00000 -0.00157 -0.00157 1.99250 A4 1.84157 0.00045 0.00000 -0.00086 -0.00086 1.84071 A5 1.91518 -0.00037 0.00000 -0.00132 -0.00132 1.91386 A6 2.07982 0.00054 0.00000 0.00040 0.00040 2.08022 A7 1.67891 0.00308 0.00000 0.00183 0.00183 1.68074 A8 1.81210 -0.00029 0.00000 -0.00115 -0.00115 1.81095 A9 2.00212 -0.00123 0.00000 0.00020 0.00020 2.00232 A10 1.80257 0.00065 0.00000 0.00164 0.00164 1.80421 A11 2.06304 -0.00188 0.00000 -0.00313 -0.00313 2.05992 A12 2.05246 0.00032 0.00000 0.00093 0.00093 2.05340 A13 1.81361 -0.00024 0.00000 0.00050 0.00050 1.81411 A14 1.81608 -0.00012 0.00000 0.00080 0.00080 1.81688 A15 1.89208 0.00034 0.00000 -0.00116 -0.00116 1.89092 A16 1.76953 0.00019 0.00000 -0.00040 -0.00040 1.76912 A17 2.08961 -0.00018 0.00000 -0.00005 -0.00005 2.08956 A18 2.05162 -0.00003 0.00000 0.00050 0.00050 2.05212 A19 2.15497 0.00247 0.00000 0.00210 0.00210 2.15707 A20 2.00255 0.00068 0.00000 -0.00155 -0.00155 2.00100 A21 2.08434 -0.00278 0.00000 -0.00251 -0.00251 2.08183 A22 1.91362 -0.00004 0.00000 -0.00064 -0.00064 1.91298 A23 1.92745 0.00014 0.00000 0.00113 0.00113 1.92857 A24 1.92958 -0.00007 0.00000 -0.00054 -0.00054 1.92904 A25 1.94592 0.00010 0.00000 0.00090 0.00090 1.94683 A26 1.90012 0.00005 0.00000 0.00017 0.00017 1.90029 A27 1.92761 -0.00030 0.00000 0.00065 0.00063 1.92824 A28 2.03964 -0.00086 0.00000 -0.02114 -0.02192 2.01772 A29 1.94850 -0.00035 0.00000 -0.01821 -0.01903 1.92946 A30 1.99184 0.00047 0.00000 -0.02074 -0.02198 1.96986 A31 2.26622 0.00299 0.00000 0.00026 0.00025 2.26647 A32 2.18740 -0.00268 0.00000 0.00028 0.00027 2.18767 A33 1.82725 -0.00032 0.00000 -0.00005 -0.00005 1.82720 A34 1.99888 -0.00019 0.00000 0.00096 0.00096 1.99984 A35 2.09799 0.00013 0.00000 -0.00056 -0.00057 2.09742 A36 2.08350 0.00003 0.00000 0.00224 0.00224 2.08574 A37 2.13717 -0.00036 0.00000 -0.00005 -0.00005 2.13712 A38 1.83553 -0.00018 0.00000 -0.00016 -0.00016 1.83537 A39 1.87336 0.00398 0.00000 0.00053 0.00053 1.87389 A40 1.91388 -0.00182 0.00000 0.00013 0.00013 1.91401 A41 1.88660 -0.00066 0.00000 -0.00125 -0.00125 1.88536 A42 1.92835 -0.00248 0.00000 -0.00003 -0.00003 1.92833 A43 1.94714 0.00062 0.00000 0.00039 0.00039 1.94754 A44 1.91348 0.00039 0.00000 0.00019 0.00019 1.91367 A45 1.89206 0.00207 0.00000 0.00026 0.00026 1.89232 A46 1.83256 -0.00012 0.00000 0.00041 0.00041 1.83296 A47 1.91637 -0.00057 0.00000 -0.00022 -0.00022 1.91615 A48 2.01986 -0.00088 0.00000 -0.00018 -0.00018 2.01968 A49 1.87244 -0.00083 0.00000 0.00020 0.00019 1.87263 A50 1.92912 0.00039 0.00000 -0.00047 -0.00047 1.92866 A51 1.92019 0.00255 0.00000 -0.00011 -0.00011 1.92008 A52 1.85547 -0.00055 0.00000 -0.00046 -0.00046 1.85500 A53 1.88229 -0.00022 0.00000 -0.00015 -0.00015 1.88214 A54 1.95984 -0.00108 0.00000 -0.00108 -0.00107 1.95877 A55 1.90325 -0.00086 0.00000 0.00133 0.00133 1.90457 A56 1.94090 0.00025 0.00000 0.00044 0.00044 1.94134 A57 1.95386 -0.00012 0.00000 0.00016 0.00016 1.95402 A58 1.86399 -0.00110 0.00000 -0.00010 -0.00010 1.86389 A59 1.94060 0.00023 0.00000 0.00039 0.00039 1.94099 A60 1.77757 0.00099 0.00000 -0.00078 -0.00079 1.77679 A61 1.95468 -0.00043 0.00000 0.00016 0.00016 1.95484 A62 1.96569 0.00044 0.00000 0.00007 0.00008 1.96576 A63 1.77331 -0.00015 0.00000 0.00010 0.00009 1.77340 A64 1.97458 -0.00007 0.00000 0.00007 0.00007 1.97465 A65 1.91847 0.00018 0.00000 0.00013 0.00013 1.91860 A66 1.95002 -0.00063 0.00000 -0.00023 -0.00023 1.94979 A67 1.94256 0.00074 0.00000 0.00007 0.00007 1.94263 A68 1.90276 -0.00003 0.00000 -0.00012 -0.00012 1.90264 A69 1.98647 -0.00050 0.00000 -0.00078 -0.00079 1.98569 A70 2.10392 -0.00034 0.00000 0.00086 0.00086 2.10478 A71 2.19266 0.00084 0.00000 -0.00012 -0.00012 2.19254 A72 2.25806 0.00072 0.00000 0.00090 0.00090 2.25896 A73 1.87005 -0.00032 0.00000 -0.00026 -0.00026 1.86980 A74 2.15503 -0.00041 0.00000 -0.00065 -0.00065 2.15438 A75 2.11549 0.00010 0.00000 -0.00046 -0.00046 2.11503 A76 2.17811 0.00019 0.00000 0.00053 0.00053 2.17863 A77 1.98955 -0.00029 0.00000 -0.00007 -0.00007 1.98948 A78 1.91749 0.00025 0.00000 0.00021 0.00021 1.91770 A79 2.27460 -0.00066 0.00000 -0.00010 -0.00010 2.27450 A80 2.09046 0.00041 0.00000 -0.00007 -0.00007 2.09039 A81 1.97443 0.00056 0.00000 0.00025 0.00025 1.97468 A82 2.10602 -0.00024 0.00000 0.00013 0.00013 2.10615 A83 2.20272 -0.00032 0.00000 -0.00037 -0.00038 2.20234 D1 -1.79658 -0.00020 0.00000 0.02043 0.02043 -1.77615 D2 2.56961 -0.00087 0.00000 0.02013 0.02013 2.58974 D3 0.29239 -0.00128 0.00000 0.01813 0.01813 0.31052 D4 -3.09600 -0.00103 0.00000 -0.00584 -0.00584 -3.10185 D5 -1.21565 -0.00025 0.00000 -0.00248 -0.00248 -1.21812 D6 1.04558 0.00049 0.00000 -0.00343 -0.00343 1.04215 D7 2.68224 0.00035 0.00000 -0.00507 -0.00507 2.67717 D8 0.78344 0.00003 0.00000 -0.00627 -0.00627 0.77717 D9 -1.37712 -0.00023 0.00000 -0.00405 -0.00405 -1.38117 D10 -2.60730 -0.00220 0.00000 -0.00902 -0.00902 -2.61633 D11 -0.76866 -0.00070 0.00000 -0.00699 -0.00699 -0.77565 D12 1.49461 -0.00137 0.00000 -0.00656 -0.00656 1.48805 D13 -3.01185 0.00074 0.00000 0.02696 0.02696 -2.98488 D14 1.42446 0.00007 0.00000 0.02736 0.02736 1.45182 D15 -0.87608 0.00052 0.00000 0.02703 0.02703 -0.84905 D16 0.91920 -0.00181 0.00000 -0.01861 -0.01861 0.90059 D17 2.66312 0.00159 0.00000 -0.01651 -0.01651 2.64661 D18 -1.31330 -0.00015 0.00000 -0.01857 -0.01857 -1.33187 D19 -1.34306 0.00000 0.00000 0.00878 0.00878 -1.33428 D20 3.09420 -0.00009 0.00000 0.00878 0.00878 3.10299 D21 0.89753 -0.00016 0.00000 0.00835 0.00835 0.90589 D22 0.84142 0.00010 0.00000 -0.00334 -0.00334 0.83808 D23 2.72223 -0.00004 0.00000 -0.00246 -0.00246 2.71977 D24 -1.27163 -0.00004 0.00000 -0.00219 -0.00219 -1.27381 D25 -1.78019 -0.00021 0.00000 0.01276 0.01276 -1.76743 D26 2.62411 0.00002 0.00000 0.01212 0.01212 2.63623 D27 0.31160 0.00012 0.00000 0.01217 0.01217 0.32378 D28 2.80861 -0.00365 0.00000 -0.02328 -0.02328 2.78533 D29 0.71325 -0.00200 0.00000 -0.02364 -0.02364 0.68961 D30 -1.37203 -0.00103 0.00000 -0.02321 -0.02321 -1.39524 D31 -1.15481 0.00031 0.00000 0.00230 0.00230 -1.15251 D32 -3.08625 -0.00020 0.00000 0.00320 0.00320 -3.08304 D33 1.04615 -0.00017 0.00000 0.00294 0.00294 1.04909 D34 -2.53853 -0.00053 0.00000 0.00689 0.00689 -2.53164 D35 -0.36993 -0.00052 0.00000 0.00706 0.00706 -0.36287 D36 1.70419 -0.00041 0.00000 0.00663 0.00663 1.71082 D37 2.08127 0.00046 0.00000 -0.01000 -0.01000 2.07127 D38 -0.04487 0.00064 0.00000 -0.00836 -0.00836 -0.05323 D39 -2.12793 0.00075 0.00000 -0.00855 -0.00855 -2.13648 D40 0.68993 0.00009 0.00000 0.05105 0.05062 0.74055 D41 -2.46813 0.00010 0.00000 0.04826 0.04782 -2.42031 D42 3.02756 -0.00046 0.00000 -0.02238 -0.02194 3.00562 D43 -0.13050 -0.00044 0.00000 -0.02518 -0.02474 -0.15524 D44 0.49117 0.00062 0.00000 -0.01600 -0.01600 0.47516 D45 -1.56115 -0.00016 0.00000 -0.01660 -0.01660 -1.57775 D46 2.55969 0.00060 0.00000 -0.01601 -0.01601 2.54367 D47 -2.73483 0.00051 0.00000 -0.00702 -0.00702 -2.74185 D48 1.49604 -0.00027 0.00000 -0.00761 -0.00761 1.48843 D49 -0.66631 0.00049 0.00000 -0.00703 -0.00703 -0.67334 D50 -0.08558 -0.00006 0.00000 0.00650 0.00650 -0.07908 D51 3.06540 -0.00023 0.00000 0.00682 0.00682 3.07222 D52 3.12718 0.00016 0.00000 -0.00109 -0.00109 3.12610 D53 -0.00502 -0.00001 0.00000 -0.00077 -0.00077 -0.00579 D54 -3.06752 -0.00004 0.00000 -0.00583 -0.00583 -3.07335 D55 0.08016 -0.00004 0.00000 -0.00663 -0.00663 0.07353 D56 0.00710 0.00005 0.00000 0.00131 0.00131 0.00841 D57 -3.12840 0.00005 0.00000 0.00051 0.00051 -3.12789 D58 3.05075 -0.00002 0.00000 -0.00353 -0.00353 3.04722 D59 -0.07340 -0.00001 0.00000 -0.00058 -0.00058 -0.07398 D60 0.38361 0.00003 0.00000 -0.00985 -0.00985 0.37376 D61 -2.74054 0.00004 0.00000 -0.00690 -0.00690 -2.74744 D62 -3.08698 -0.00015 0.00000 0.00010 0.00010 -3.08688 D63 0.04386 0.00004 0.00000 -0.00026 -0.00026 0.04360 D64 -0.41560 -0.00017 0.00000 0.00555 0.00555 -0.41004 D65 2.71524 0.00002 0.00000 0.00519 0.00519 2.72044 D66 -3.04259 -0.00001 0.00000 0.00336 0.00337 -3.03922 D67 0.08047 -0.00001 0.00000 0.00021 0.00021 0.08069 D68 3.10043 0.00009 0.00000 0.00103 0.00103 3.10146 D69 -0.05020 -0.00000 0.00000 0.00084 0.00084 -0.04936 D70 0.00253 0.00005 0.00000 0.00071 0.00071 0.00324 D71 -3.10000 -0.00006 0.00000 -0.00043 -0.00043 -3.10043 D72 -0.00598 -0.00006 0.00000 -0.00125 -0.00125 -0.00723 D73 3.12912 -0.00006 0.00000 -0.00040 -0.00040 3.12872 D74 0.91427 0.00166 0.00000 -0.01026 -0.01026 0.90401 D75 2.97708 0.00198 0.00000 -0.01159 -0.01159 2.96549 D76 -1.14682 0.00093 0.00000 -0.01081 -0.01081 -1.15763 D77 3.00039 0.00046 0.00000 -0.00979 -0.00979 2.99060 D78 -1.21999 0.00078 0.00000 -0.01112 -0.01112 -1.23111 D79 0.93930 -0.00026 0.00000 -0.01034 -0.01034 0.92896 D80 -1.14945 -0.00035 0.00000 -0.00930 -0.00929 -1.15875 D81 0.91336 -0.00003 0.00000 -0.01062 -0.01063 0.90273 D82 3.07265 -0.00108 0.00000 -0.00984 -0.00984 3.06280 D83 0.63112 0.00022 0.00000 -0.00285 -0.00285 0.62828 D84 2.72402 -0.00066 0.00000 -0.00303 -0.00303 2.72099 D85 -1.42766 -0.00062 0.00000 -0.00304 -0.00304 -1.43069 D86 2.71629 0.00222 0.00000 -0.00234 -0.00234 2.71395 D87 -1.47400 0.00133 0.00000 -0.00252 -0.00252 -1.47651 D88 0.65751 0.00137 0.00000 -0.00253 -0.00253 0.65499 D89 -1.43440 0.00076 0.00000 -0.00258 -0.00258 -1.43699 D90 0.65850 -0.00012 0.00000 -0.00277 -0.00277 0.65573 D91 2.79000 -0.00008 0.00000 -0.00277 -0.00277 2.78723 D92 -1.54751 0.00054 0.00000 0.00660 0.00661 -1.54090 D93 0.43798 -0.00025 0.00000 0.00613 0.00613 0.44412 D94 2.54242 0.00066 0.00000 0.00583 0.00583 2.54825 D95 2.63498 -0.00161 0.00000 0.00766 0.00766 2.64264 D96 -1.66272 -0.00240 0.00000 0.00719 0.00719 -1.65553 D97 0.44172 -0.00149 0.00000 0.00689 0.00689 0.44861 D98 0.49685 0.00009 0.00000 0.00639 0.00639 0.50324 D99 2.48234 -0.00069 0.00000 0.00592 0.00592 2.48826 D100 -1.69641 0.00021 0.00000 0.00562 0.00562 -1.69079 D101 1.41657 -0.00039 0.00000 -0.00220 -0.00220 1.41438 D102 -0.69360 0.00009 0.00000 -0.00222 -0.00222 -0.69582 D103 -2.82527 0.00005 0.00000 -0.00196 -0.00196 -2.82723 D104 -0.63476 -0.00027 0.00000 -0.00198 -0.00198 -0.63674 D105 -2.74493 0.00021 0.00000 -0.00201 -0.00201 -2.74694 D106 1.40659 0.00017 0.00000 -0.00175 -0.00175 1.40484 D107 -2.73148 -0.00058 0.00000 -0.00174 -0.00173 -2.73322 D108 1.44153 -0.00010 0.00000 -0.00176 -0.00176 1.43977 D109 -0.69014 -0.00013 0.00000 -0.00150 -0.00150 -0.69164 D110 0.00176 -0.00003 0.00000 0.00007 0.00007 0.00183 D111 3.10904 0.00004 0.00000 0.00107 0.00107 3.11011 D112 -3.13114 -0.00019 0.00000 0.00035 0.00035 -3.13078 D113 -0.02386 -0.00012 0.00000 0.00135 0.00136 -0.02250 D114 -0.02867 0.00011 0.00000 -0.00052 -0.00052 -0.02919 D115 -3.12793 0.00000 0.00000 -0.00176 -0.00176 -3.12969 D116 3.12234 0.00021 0.00000 -0.00032 -0.00032 3.12202 D117 0.02308 0.00010 0.00000 -0.00156 -0.00156 0.02152 Item Value Threshold Converged? Maximum Force 0.003984 0.002500 NO RMS Force 0.000856 0.001667 YES Maximum Displacement 0.127748 0.010000 NO RMS Displacement 0.024602 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874834 0.000000 3 P 2.766201 5.229432 0.000000 4 O 1.598580 1.663394 4.084515 0.000000 5 O 1.630362 3.718037 1.655884 2.547094 0.000000 6 O 3.921128 1.598598 6.470242 2.430208 4.898426 7 O 1.577743 4.019015 3.242387 2.483380 2.553265 8 O 3.135010 1.607569 5.553140 2.573553 4.336243 9 O 3.300276 5.378163 1.588333 4.638966 2.555783 10 O 4.066807 6.144236 1.587587 5.087538 2.557970 11 O 8.685460 6.249238 11.093286 7.112824 9.450468 12 O 6.218685 4.318208 8.834481 4.780409 7.284929 13 O 1.496306 3.160158 3.176151 2.598560 2.556992 14 O 3.642198 1.470194 5.383951 2.640844 3.908039 15 O 3.076894 5.892913 1.486643 4.509754 2.549784 16 O 8.552934 8.193423 11.037390 8.166879 10.152502 17 N 4.080702 4.009577 6.645086 3.877086 5.707414 18 N 7.558131 5.990182 10.288181 6.382169 8.884763 19 N 5.455506 4.319901 8.204617 4.566187 6.944215 20 N 6.322372 6.028541 8.848630 5.988270 7.938823 21 N 8.912609 7.773072 11.611257 8.001512 10.378562 22 C 5.297793 2.633750 7.785647 3.832027 6.205945 23 C 7.497857 5.569509 10.169957 6.121729 8.649560 24 C 6.260046 3.884425 8.753602 4.712596 7.135205 25 C 7.706489 5.165005 10.208487 6.182531 8.593043 26 C 8.078223 5.743255 10.736727 6.664364 9.184894 27 C 5.262423 4.750279 7.902944 4.774372 6.861462 28 C 6.761678 5.516953 9.500963 5.793226 8.213358 29 C 7.552018 7.023703 10.127003 7.051800 9.142297 30 C 7.705226 6.738958 10.393661 6.912958 9.223488 31 C 8.797940 7.362748 11.517862 7.696389 10.164345 32 H 2.125668 4.856357 2.759167 3.321528 2.597550 33 H 2.690005 2.163233 4.867697 2.670450 3.860637 34 H 4.541299 6.732308 2.144909 5.523798 3.078850 35 H 2.871227 4.813112 2.140200 4.212800 2.624389 36 H 8.652188 6.195042 10.914961 7.057809 9.259952 37 H 3.697509 3.199614 6.313825 3.376090 5.280158 38 H 4.411009 4.758727 6.740818 4.538359 6.028081 39 H 4.806192 3.509264 7.559720 3.734160 6.198751 40 H 5.579168 2.750182 7.840927 4.135872 6.256126 41 H 5.622947 3.023644 8.196459 4.321756 6.700737 42 H 8.217989 6.384101 10.821627 6.810864 9.286280 43 H 6.279655 4.048308 8.589602 4.685239 6.942684 44 H 7.915752 5.182669 10.344612 6.427046 8.743816 45 H 9.167490 6.821023 11.825627 7.750129 10.268810 46 H 7.824414 5.475989 10.515355 6.516224 9.021608 47 H 9.665622 8.104050 12.370014 8.479804 10.966995 6 7 8 9 10 6 O 0.000000 7 O 4.608736 0.000000 8 O 2.515675 4.230777 0.000000 9 O 6.822596 4.167092 5.375433 0.000000 10 O 7.383262 4.565928 6.720315 2.457011 0.000000 11 O 4.841934 9.123132 7.004112 11.544593 11.749141 12 O 2.723803 6.384236 4.871880 9.369519 9.755172 13 O 4.421720 2.651567 2.707043 2.966924 4.593706 14 O 2.631636 4.997604 2.634277 5.391035 5.980220 15 O 6.923452 2.798086 6.087365 2.659771 2.629798 16 O 7.376445 8.042372 7.417634 11.309651 12.496824 17 N 3.863003 4.012514 3.118446 6.804455 8.096204 18 N 4.543324 7.475529 5.994167 10.745217 11.412643 19 N 3.305682 5.422970 3.945281 8.531811 9.478146 20 N 5.423039 5.970296 5.192119 9.066701 10.309754 21 N 6.488882 8.588034 7.458828 12.037522 12.877126 22 C 1.452526 6.052648 3.281411 8.011897 8.627194 23 C 4.006757 7.598947 5.888729 10.652664 11.144375 24 C 2.398155 6.743150 4.652319 9.179631 9.536244 25 C 3.788834 8.237997 5.735123 10.534385 10.978667 26 C 4.302826 8.441982 5.972903 11.040213 11.674391 27 C 4.141989 5.082167 4.015827 8.142782 9.309240 28 C 4.287556 6.617966 5.246730 9.888729 10.743029 29 C 6.163449 7.139822 6.321468 10.417178 11.549839 30 C 5.608857 7.398392 6.289481 10.762953 11.713730 31 C 5.935558 8.587426 7.273690 11.990453 12.679871 32 H 5.559988 0.990285 5.030754 3.819681 4.080683 33 H 3.349478 3.887825 0.990173 4.534955 6.107860 34 H 7.845287 4.747183 7.385699 3.287254 0.972655 35 H 6.266403 3.869494 4.586270 0.981857 3.304760 36 H 4.904236 9.167642 7.122756 11.386082 11.449779 37 H 3.251543 4.023940 2.137809 6.341127 7.713090 38 H 4.808146 4.250311 3.686950 6.789010 8.265640 39 H 2.375502 4.870091 3.455702 7.965381 8.745178 40 H 2.092522 6.535157 3.575757 7.980467 8.532214 41 H 2.071961 6.382121 3.106718 8.270936 9.163592 42 H 4.788913 8.215349 6.853672 11.415551 11.723956 43 H 2.684515 6.742588 5.127337 9.141921 9.219187 44 H 4.040809 8.632463 5.676879 10.525340 11.078826 45 H 5.386041 9.501264 7.028080 12.128859 12.750488 46 H 4.193431 8.267008 5.429327 10.681412 11.537517 47 H 6.605656 9.469755 8.134301 12.882472 13.469231 11 12 13 14 15 11 O 0.000000 12 O 3.111425 0.000000 13 O 9.257508 6.826612 0.000000 14 O 6.531796 5.230462 3.861536 0.000000 15 O 11.541652 9.022208 3.589582 6.352512 0.000000 16 O 8.897224 6.425418 8.486705 9.601630 10.543757 17 N 7.678850 4.779546 3.900968 5.436223 6.454744 18 N 4.343307 2.335535 7.939798 7.110892 10.250888 19 N 5.705694 2.851273 5.636703 5.675860 8.135188 20 N 7.974560 5.177306 6.205138 7.454211 8.477016 21 N 6.395915 4.548908 9.152043 9.024658 11.353176 22 C 3.746571 2.423659 5.624472 3.180467 8.328308 23 C 2.919563 1.428501 7.989701 6.473921 10.301464 24 C 2.461400 1.434553 6.811406 4.437497 9.173617 25 C 1.419867 2.387870 8.122931 5.553361 10.671602 26 C 2.367349 2.352979 8.389914 6.420833 11.040875 27 C 7.093148 4.211265 5.228533 6.179324 7.678357 28 C 5.403645 2.855255 7.008904 6.795806 9.378644 29 C 7.838517 5.268798 7.543102 8.424297 9.734301 30 C 6.523602 4.169884 7.862045 8.064558 10.127630 31 C 5.166924 3.649923 9.151875 8.501705 11.380496 32 H 10.077905 7.359465 3.014226 5.699169 1.952864 33 H 7.968659 5.762655 1.875865 2.989347 5.412974 34 H 12.099392 10.067963 5.249067 6.645543 2.688364 35 H 11.047748 8.811779 2.163208 4.964838 2.990775 36 H 0.970279 3.591160 9.285226 6.283469 11.449391 37 H 7.329552 4.620182 3.375157 4.568938 6.350500 38 H 8.664160 5.776468 4.001130 6.132418 6.434688 39 H 5.236028 2.258613 5.164880 4.849005 7.584864 40 H 3.948472 3.368891 5.864398 2.745280 8.561028 41 H 4.134027 2.756202 5.695146 3.697194 8.696331 42 H 2.789386 2.074275 8.839836 7.225260 10.914226 43 H 2.560151 2.055408 7.020050 4.404201 9.048930 44 H 2.087173 3.293757 8.189383 5.354982 10.933436 45 H 2.499187 3.300553 9.471022 7.443200 12.120011 46 H 3.313928 2.785864 7.947559 6.207652 10.832195 47 H 4.981471 4.094374 10.082754 9.151930 12.263926 16 17 18 19 20 16 O 0.000000 17 N 4.621529 0.000000 18 N 4.599681 4.802578 0.000000 19 N 4.088021 2.327282 2.488578 0.000000 20 N 2.298614 2.325791 4.090251 2.393196 0.000000 21 N 3.061313 5.459297 2.253915 3.579167 3.764183 22 C 7.636268 4.721436 4.236888 3.630862 5.904518 23 C 6.020768 5.432942 1.450647 3.180876 5.244464 24 C 7.609202 5.440992 3.526894 3.806107 6.196456 25 C 8.021073 6.498689 3.690917 4.626973 6.909414 26 C 6.793489 6.066483 2.529174 3.940262 5.989216 27 C 3.475641 1.382861 3.666843 1.395697 1.294265 28 C 3.598289 3.565045 1.374632 1.377638 2.731356 29 C 1.219139 3.645295 3.607357 2.869728 1.417135 30 C 2.385235 4.100171 2.214922 2.427053 2.420435 31 C 4.269755 5.743533 1.396434 3.551168 4.494316 32 H 8.735288 4.810118 8.426099 6.358487 6.714212 33 H 7.804702 3.311193 6.826821 4.625121 5.528674 34 H 12.781508 8.520831 11.718685 9.853276 10.657197 35 H 10.519766 6.004816 10.072715 7.797824 8.266807 36 H 9.685804 8.102191 5.153989 6.283232 8.620297 37 H 5.403477 1.015257 4.980346 2.535348 3.124683 38 H 4.597370 1.013842 5.619651 3.198683 2.408423 39 H 5.045631 2.524014 2.784188 1.014504 3.263840 40 H 8.688017 5.579956 5.256976 4.695667 6.915197 41 H 7.050319 4.355488 3.980424 3.243267 5.362926 42 H 6.579381 6.334682 2.061944 4.091352 6.034546 43 H 8.434341 6.082898 4.322704 4.607007 6.988790 44 H 8.617807 6.856078 4.533356 5.185017 7.412929 45 H 7.200378 7.022096 3.033176 4.832428 6.699953 46 H 6.340706 5.527877 2.660403 3.550918 5.446798 47 H 5.190237 6.784500 2.159673 4.543197 5.573166 21 22 23 24 25 21 N 0.000000 22 C 6.327784 0.000000 23 C 3.635692 3.421704 0.000000 24 C 5.770461 1.523308 2.352139 0.000000 25 C 5.822618 2.550195 2.374405 1.548597 0.000000 26 C 4.456493 3.243971 1.535803 2.387639 1.527975 27 C 4.087391 4.706603 4.547533 5.112737 5.974773 28 C 2.261165 4.298396 2.559307 4.034113 4.510627 29 C 2.589243 6.427900 4.973906 6.427739 6.914261 30 C 1.384060 5.649523 3.639763 5.380018 5.713338 31 C 1.303583 5.600904 2.529454 4.816876 4.732886 32 H 9.456027 7.004643 8.574273 7.708759 9.211694 33 H 8.159611 4.238385 6.804220 5.593143 6.716662 34 H 13.149279 9.131253 11.462004 9.925261 11.403097 35 H 11.309176 7.424546 10.040788 8.651118 9.965636 36 H 7.272515 3.851364 3.706388 2.680263 1.961885 37 H 5.940904 4.073037 5.383207 5.021154 6.076888 38 H 5.977200 5.671181 6.362368 6.442922 7.463953 39 H 4.317439 2.885633 3.027711 3.099170 4.179028 40 H 7.368673 1.094785 4.318066 2.164781 2.887656 41 H 5.887938 1.094985 3.414666 2.178703 2.755622 42 H 3.925803 4.240194 1.096241 2.924729 2.800900 43 H 6.566373 2.148941 3.087529 1.096730 2.197958 44 H 6.580276 2.621721 3.347641 2.210148 1.100035 45 H 4.609042 4.282716 2.206572 3.350026 2.182105 46 H 4.360965 3.139532 2.168763 2.802896 2.179215 47 H 2.130122 6.131315 2.800307 5.148301 4.823833 26 27 28 29 30 26 C 0.000000 27 C 5.266612 0.000000 28 C 3.469444 2.333581 0.000000 29 C 5.768590 2.377298 2.463391 0.000000 30 C 4.490370 2.720890 1.378401 1.468889 0.000000 31 C 3.392334 4.455597 2.193916 3.579247 2.135077 32 H 9.431811 5.919972 7.542264 7.904853 8.256648 33 H 6.947601 4.441126 5.974689 6.775566 6.921420 34 H 12.091230 9.689230 11.072335 11.858004 12.016661 35 H 10.387442 7.358702 9.168407 9.633952 10.013492 36 H 3.224262 7.652915 6.133189 8.590619 7.320783 37 H 5.811584 2.038777 3.878418 4.369890 4.630003 38 H 6.971933 1.981025 4.309641 3.824608 4.593609 39 H 3.820425 2.097745 2.074540 3.832053 3.302896 40 H 3.905884 5.702400 5.378095 7.484424 6.720117 41 H 3.019275 4.242821 3.899114 5.873151 5.162151 42 H 2.177125 5.420894 3.331244 5.620235 4.220399 43 H 3.287886 5.870617 4.871502 7.253010 6.211736 44 H 2.199608 6.448585 5.209585 7.511602 6.398951 45 H 1.091917 6.118786 4.139362 6.287270 4.937263 46 H 1.094834 4.750769 3.224061 5.318667 4.195094 47 H 3.511629 5.520154 3.223083 4.608116 3.192719 31 32 33 34 35 31 C 0.000000 32 H 9.504935 0.000000 33 H 8.072719 4.554752 0.000000 34 H 12.953345 4.162339 6.815295 0.000000 35 H 11.302095 3.686349 3.689069 4.114492 0.000000 36 H 6.056219 10.094068 8.059080 11.792804 10.952357 37 H 6.062589 4.859517 2.415195 8.226630 5.508581 38 H 6.432589 4.897873 3.648453 8.695379 5.957423 39 H 4.045761 5.843744 4.193454 9.111706 7.292350 40 H 6.595430 7.436715 4.465746 9.085690 7.446900 41 H 5.280290 7.339288 4.095531 9.720109 7.581792 42 H 2.684745 9.168791 7.756796 11.973984 10.857518 43 H 5.567608 7.665647 6.000682 9.546280 8.718892 44 H 5.564826 9.594014 6.652399 11.578404 9.939253 45 H 3.482091 10.490219 8.003023 13.158475 11.471564 46 H 3.543516 9.253063 6.389046 12.017693 9.962274 47 H 1.082511 10.392734 8.973853 13.722856 12.218894 36 37 38 39 40 36 H 0.000000 37 H 7.684235 0.000000 38 H 9.101279 1.690714 0.000000 39 H 5.692052 2.495422 3.518491 0.000000 40 H 3.823515 4.823495 6.485126 3.945883 0.000000 41 H 4.422899 3.679533 5.245178 2.760284 1.789858 42 H 3.575152 6.351670 7.260937 3.909243 5.044497 43 H 2.428934 5.670113 7.092075 3.782061 2.446771 44 H 2.345364 6.300585 7.783590 4.752294 2.611958 45 H 3.440041 6.814137 7.893352 4.821388 4.842902 46 H 4.080090 5.218805 6.368783 3.585849 3.829336 47 H 5.898462 7.059952 7.500060 4.927552 7.052535 41 42 43 44 45 41 H 0.000000 42 H 4.393797 0.000000 43 H 3.072014 3.356247 0.000000 44 H 2.681588 3.865068 2.809737 0.000000 45 H 4.036879 2.438309 4.119722 2.708875 0.000000 46 H 2.555025 3.058376 3.851957 2.448254 1.780416 47 H 5.885234 2.580798 5.811758 5.684696 3.296947 46 47 46 H 0.000000 47 H 3.886595 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.115774 0.365322 -0.185561 2 15 0 -1.146715 -1.472221 0.819882 3 15 0 -5.861384 0.349327 -0.522063 4 8 0 -1.902640 -0.650543 -0.413122 5 8 0 -4.437438 -0.491664 -0.606107 6 8 0 0.288284 -1.556648 0.120480 7 8 0 -2.912489 1.419521 -1.341680 8 8 0 -0.941547 -0.353191 1.955645 9 8 0 -6.182821 0.403166 1.032473 10 8 0 -6.952348 -0.685466 -1.031410 11 8 0 4.258799 -4.188550 -0.746948 12 8 0 2.771402 -1.466990 -0.995401 13 8 0 -3.255479 0.846418 1.224390 14 8 0 -1.799430 -2.730063 1.211378 15 8 0 -5.703213 1.614651 -1.286290 16 8 0 4.272343 4.649325 0.278903 17 7 0 0.365258 2.241354 0.821935 18 7 0 4.423835 0.150920 -0.668968 19 7 0 2.279803 1.080980 0.186096 20 7 0 2.353080 3.432530 0.624538 21 7 0 5.622689 2.059295 -0.637583 22 6 0 1.323361 -2.380722 0.719940 23 6 0 4.174480 -1.270936 -0.812233 24 6 0 2.348236 -2.684341 -0.365378 25 6 0 3.627209 -3.345420 0.205023 26 6 0 4.542458 -2.137693 0.401033 27 6 0 1.719852 2.306121 0.551409 28 6 0 3.600565 1.146900 -0.200072 29 6 0 3.710164 3.568256 0.239607 30 6 0 4.339999 2.310045 -0.182114 31 6 0 5.641255 0.786963 -0.920697 32 1 0 -3.783774 1.827542 -1.576299 33 1 0 -1.796126 0.109897 2.144551 34 1 0 -7.205212 -0.512489 -1.954555 35 1 0 -5.389559 0.683668 1.538533 36 1 0 3.676513 -4.941684 -0.934496 37 1 0 0.064310 1.438609 1.365791 38 1 0 0.035992 3.121237 1.203072 39 1 0 1.690329 0.338165 -0.174409 40 1 0 0.882106 -3.307635 1.100312 41 1 0 1.767666 -1.817853 1.547443 42 1 0 4.715862 -1.608543 -1.703677 43 1 0 1.883158 -3.315499 -1.132293 44 1 0 3.429435 -3.883427 1.143911 45 1 0 5.595177 -2.427126 0.418133 46 1 0 4.304161 -1.604100 1.326859 47 1 0 6.482542 0.232498 -1.316469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2083325 0.0639729 0.0525524 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4106.7557397056 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66971385 A.U. after 11 cycles Convg = 0.7904D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003766192 RMS 0.000796229 Step number 61 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.31D-01 RLast= 1.33D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00240 0.00402 0.00493 0.00662 0.00701 Eigenvalues --- 0.00964 0.01159 0.01261 0.01298 0.01764 Eigenvalues --- 0.02021 0.02091 0.02321 0.02330 0.02372 Eigenvalues --- 0.02706 0.02872 0.02962 0.03089 0.03151 Eigenvalues --- 0.03491 0.03511 0.03775 0.04350 0.04787 Eigenvalues --- 0.04938 0.05109 0.05231 0.05462 0.05604 Eigenvalues --- 0.05658 0.05938 0.06012 0.06053 0.06489 Eigenvalues --- 0.06866 0.07435 0.07564 0.07771 0.08589 Eigenvalues --- 0.09404 0.11210 0.11643 0.11705 0.12153 Eigenvalues --- 0.13785 0.14336 0.14538 0.14690 0.15128 Eigenvalues --- 0.15319 0.15614 0.15865 0.15972 0.16024 Eigenvalues --- 0.16062 0.16426 0.16546 0.16735 0.16894 Eigenvalues --- 0.17488 0.17905 0.18355 0.18662 0.20123 Eigenvalues --- 0.20678 0.20930 0.21514 0.22049 0.23061 Eigenvalues --- 0.23731 0.24198 0.24429 0.24501 0.24947 Eigenvalues --- 0.24986 0.25035 0.25270 0.25714 0.26595 Eigenvalues --- 0.27491 0.27698 0.28404 0.31130 0.33177 Eigenvalues --- 0.33916 0.34070 0.34277 0.34313 0.34357 Eigenvalues --- 0.34386 0.34491 0.37453 0.38651 0.39528 Eigenvalues --- 0.40510 0.41722 0.43891 0.44187 0.45564 Eigenvalues --- 0.48087 0.49350 0.51081 0.51654 0.54350 Eigenvalues --- 0.55433 0.55781 0.57878 0.59700 0.61095 Eigenvalues --- 0.61240 0.61421 0.62671 0.66494 0.66869 Eigenvalues --- 0.69566 0.74856 0.77064 0.79172 0.79335 Eigenvalues --- 0.82570 0.89678 0.91926 0.94560 0.95691 Eigenvalues --- 0.97359 0.98157 0.99989 1.00307 1.01937 Eigenvalues --- 1.02445 1.20031 1.21887 2.74442 20.06459 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.550 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.75926 0.24074 Cosine: 0.550 > 0.500 Length: 1.819 GDIIS step was calculated using 2 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.01197383 RMS(Int)= 0.00003549 Iteration 2 RMS(Cart)= 0.00010925 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001436 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02088 -0.00030 0.00017 -0.00066 -0.00048 3.02040 R2 3.08094 0.00063 -0.00029 0.00140 0.00111 3.08204 R3 2.98150 0.00042 0.00012 -0.00031 -0.00019 2.98132 R4 2.82761 0.00056 -0.00008 0.00031 0.00023 2.82784 R5 3.14336 -0.00027 -0.00014 -0.00004 -0.00018 3.14318 R6 3.02091 0.00089 -0.00021 0.00054 0.00033 3.02124 R7 3.03786 -0.00031 0.00007 -0.00039 -0.00032 3.03755 R8 2.77826 0.00007 -0.00003 -0.00005 -0.00007 2.77819 R9 3.12917 0.00077 0.00019 -0.00082 -0.00064 3.12853 R10 3.00151 -0.00097 -0.00009 0.00014 0.00005 3.00156 R11 3.00010 0.00010 0.00002 -0.00011 -0.00009 3.00002 R12 2.80935 0.00024 -0.00010 0.00032 0.00022 2.80957 R13 2.74488 -0.00041 -0.00037 0.00086 0.00049 2.74537 R14 1.87137 0.00067 -0.00024 0.00089 0.00065 1.87202 R15 1.87116 -0.00005 -0.00020 0.00010 -0.00010 1.87106 R16 1.85544 0.00058 -0.00001 0.00024 0.00023 1.85567 R17 1.83805 0.00006 -0.00000 -0.00017 -0.00017 1.83788 R18 2.68316 -0.00003 0.00004 -0.00006 -0.00003 2.68313 R19 1.83356 -0.00002 -0.00000 0.00000 0.00000 1.83356 R20 2.69948 0.00131 0.00007 0.00021 0.00028 2.69975 R21 2.71091 0.00114 0.00011 -0.00065 -0.00054 2.71037 R22 2.30384 -0.00015 0.00001 -0.00001 -0.00001 2.30383 R23 2.61323 0.00162 -0.00136 0.00344 0.00208 2.61531 R24 1.91856 0.00012 -0.00045 0.00057 0.00012 1.91868 R25 1.91588 -0.00002 -0.00049 0.00059 0.00010 1.91598 R26 2.74133 0.00053 -0.00021 -0.00040 -0.00061 2.74072 R27 2.59768 0.00029 -0.00005 0.00026 0.00021 2.59789 R28 2.63888 -0.00002 -0.00000 -0.00018 -0.00018 2.63870 R29 2.63748 -0.00050 0.00039 -0.00115 -0.00076 2.63673 R30 2.60336 -0.00044 0.00013 -0.00031 -0.00019 2.60317 R31 1.91713 0.00001 -0.00004 0.00015 0.00011 1.91724 R32 2.44581 -0.00058 0.00016 -0.00058 -0.00042 2.44539 R33 2.67800 0.00034 -0.00012 0.00044 0.00032 2.67832 R34 2.61550 -0.00045 0.00003 0.00004 0.00008 2.61557 R35 2.46341 -0.00047 0.00002 0.00000 0.00002 2.46343 R36 2.87864 0.00109 -0.00004 0.00049 0.00045 2.87909 R37 2.06884 0.00003 0.00007 -0.00022 -0.00015 2.06869 R38 2.06922 0.00005 -0.00001 0.00003 0.00002 2.06924 R39 2.90225 -0.00003 -0.00003 -0.00000 -0.00003 2.90222 R40 2.07160 0.00003 0.00001 0.00004 0.00005 2.07164 R41 2.92642 -0.00015 0.00010 0.00002 0.00012 2.92655 R42 2.07252 0.00001 0.00001 0.00002 0.00003 2.07255 R43 2.88745 -0.00069 -0.00002 0.00047 0.00045 2.88791 R44 2.07877 0.00000 -0.00002 0.00005 0.00004 2.07880 R45 2.06342 -0.00001 0.00000 -0.00002 -0.00002 2.06341 R46 2.06894 0.00000 -0.00000 0.00003 0.00003 2.06897 R47 2.60480 0.00057 -0.00010 0.00010 -0.00000 2.60480 R48 2.77580 -0.00028 0.00007 -0.00013 -0.00006 2.77574 R49 2.04565 0.00005 -0.00001 -0.00001 -0.00002 2.04563 A1 1.81774 0.00017 -0.00006 -0.00028 -0.00034 1.81740 A2 1.79519 0.00015 -0.00078 0.00211 0.00133 1.79652 A3 1.99250 -0.00108 0.00038 -0.00042 -0.00004 1.99246 A4 1.84071 0.00051 0.00021 -0.00012 0.00008 1.84080 A5 1.91386 -0.00023 0.00032 -0.00072 -0.00040 1.91346 A6 2.08022 0.00056 -0.00010 -0.00047 -0.00056 2.07966 A7 1.68074 0.00267 -0.00044 0.00136 0.00092 1.68166 A8 1.81095 -0.00038 0.00028 -0.00123 -0.00095 1.81000 A9 2.00232 -0.00104 -0.00005 0.00030 0.00025 2.00257 A10 1.80421 0.00055 -0.00040 0.00000 -0.00039 1.80382 A11 2.05992 -0.00162 0.00075 -0.00173 -0.00097 2.05894 A12 2.05340 0.00036 -0.00023 0.00127 0.00105 2.05444 A13 1.81411 -0.00016 -0.00012 0.00055 0.00043 1.81454 A14 1.81688 -0.00015 -0.00019 0.00056 0.00036 1.81724 A15 1.89092 0.00036 0.00028 -0.00046 -0.00018 1.89074 A16 1.76912 0.00015 0.00010 -0.00051 -0.00041 1.76871 A17 2.08956 -0.00016 0.00001 -0.00039 -0.00038 2.08918 A18 2.05212 -0.00007 -0.00012 0.00043 0.00031 2.05243 A19 2.15707 0.00185 -0.00051 0.00432 0.00381 2.16089 A20 2.00100 0.00099 0.00037 -0.00077 -0.00040 2.00060 A21 2.08183 -0.00222 0.00060 -0.00047 0.00014 2.08197 A22 1.91298 -0.00003 0.00015 -0.00128 -0.00113 1.91186 A23 1.92857 0.00007 -0.00027 0.00221 0.00194 1.93051 A24 1.92904 -0.00011 0.00013 -0.00119 -0.00106 1.92798 A25 1.94683 0.00004 -0.00022 0.00113 0.00091 1.94774 A26 1.90029 0.00002 -0.00004 0.00012 0.00008 1.90037 A27 1.92824 -0.00029 -0.00015 0.00011 -0.00004 1.92820 A28 2.01772 -0.00004 0.00528 0.00140 0.00677 2.02449 A29 1.92946 0.00039 0.00458 0.00294 0.00763 1.93709 A30 1.96986 0.00046 0.00529 0.00286 0.00830 1.97816 A31 2.26647 0.00284 -0.00006 -0.00064 -0.00070 2.26577 A32 2.18767 -0.00258 -0.00006 0.00103 0.00096 2.18864 A33 1.82720 -0.00027 0.00001 0.00002 0.00003 1.82723 A34 1.99984 -0.00019 -0.00023 -0.00003 -0.00026 1.99958 A35 2.09742 0.00014 0.00014 -0.00009 0.00005 2.09747 A36 2.08574 0.00006 -0.00054 0.00025 -0.00029 2.08545 A37 2.13712 -0.00038 0.00001 -0.00021 -0.00020 2.13692 A38 1.83537 -0.00014 0.00004 0.00010 0.00014 1.83551 A39 1.87389 0.00377 -0.00013 0.00024 0.00012 1.87401 A40 1.91401 -0.00177 -0.00003 0.00031 0.00028 1.91429 A41 1.88536 -0.00062 0.00030 -0.00118 -0.00088 1.88448 A42 1.92833 -0.00223 0.00001 0.00066 0.00067 1.92899 A43 1.94754 0.00053 -0.00009 -0.00006 -0.00015 1.94739 A44 1.91367 0.00035 -0.00005 -0.00001 -0.00006 1.91362 A45 1.89232 0.00195 -0.00006 -0.00098 -0.00105 1.89128 A46 1.83296 -0.00002 -0.00010 -0.00030 -0.00040 1.83256 A47 1.91615 -0.00062 0.00005 0.00027 0.00032 1.91647 A48 2.01968 -0.00100 0.00004 0.00168 0.00172 2.02140 A49 1.87263 -0.00070 -0.00005 0.00029 0.00025 1.87288 A50 1.92866 0.00043 0.00011 -0.00100 -0.00089 1.92776 A51 1.92008 0.00238 0.00003 -0.00047 -0.00044 1.91964 A52 1.85500 -0.00057 0.00011 -0.00001 0.00010 1.85510 A53 1.88214 -0.00018 0.00004 0.00020 0.00023 1.88238 A54 1.95877 -0.00086 0.00026 -0.00065 -0.00039 1.95838 A55 1.90457 -0.00091 -0.00032 0.00067 0.00035 1.90492 A56 1.94134 0.00024 -0.00011 0.00027 0.00016 1.94150 A57 1.95402 -0.00013 -0.00004 0.00019 0.00016 1.95417 A58 1.86389 -0.00105 0.00002 -0.00008 -0.00005 1.86383 A59 1.94099 0.00022 -0.00009 -0.00007 -0.00017 1.94083 A60 1.77679 0.00098 0.00019 -0.00000 0.00019 1.77698 A61 1.95484 -0.00040 -0.00004 -0.00007 -0.00011 1.95474 A62 1.96576 0.00041 -0.00002 0.00004 0.00002 1.96578 A63 1.77340 -0.00019 -0.00002 -0.00045 -0.00047 1.77293 A64 1.97465 -0.00006 -0.00002 0.00009 0.00007 1.97473 A65 1.91860 0.00018 -0.00003 0.00023 0.00020 1.91880 A66 1.94979 -0.00055 0.00006 0.00002 0.00007 1.94987 A67 1.94263 0.00068 -0.00002 0.00007 0.00005 1.94269 A68 1.90264 -0.00004 0.00003 0.00002 0.00005 1.90269 A69 1.98569 -0.00047 0.00019 -0.00051 -0.00032 1.98537 A70 2.10478 -0.00039 -0.00021 -0.00003 -0.00024 2.10454 A71 2.19254 0.00086 0.00003 0.00055 0.00058 2.19312 A72 2.25896 0.00068 -0.00022 0.00003 -0.00019 2.25878 A73 1.86980 -0.00028 0.00006 -0.00004 0.00003 1.86982 A74 2.15438 -0.00039 0.00016 0.00001 0.00017 2.15455 A75 2.11503 0.00012 0.00011 -0.00014 -0.00002 2.11500 A76 2.17863 0.00021 -0.00013 0.00026 0.00013 2.17876 A77 1.98948 -0.00033 0.00002 -0.00012 -0.00010 1.98938 A78 1.91770 0.00020 -0.00005 -0.00010 -0.00015 1.91755 A79 2.27450 -0.00063 0.00002 0.00023 0.00025 2.27475 A80 2.09039 0.00043 0.00002 -0.00014 -0.00012 2.09027 A81 1.97468 0.00050 -0.00006 0.00001 -0.00005 1.97463 A82 2.10615 -0.00023 -0.00003 0.00012 0.00009 2.10624 A83 2.20234 -0.00027 0.00009 -0.00013 -0.00004 2.20230 D1 -1.77615 -0.00039 -0.00492 0.00492 0.00000 -1.77615 D2 2.58974 -0.00105 -0.00485 0.00441 -0.00044 2.58930 D3 0.31052 -0.00114 -0.00436 0.00363 -0.00073 0.30979 D4 -3.10185 -0.00079 0.00141 0.00034 0.00175 -3.10010 D5 -1.21812 -0.00039 0.00060 0.00251 0.00310 -1.21502 D6 1.04215 0.00051 0.00083 0.00137 0.00220 1.04435 D7 2.67717 0.00051 0.00122 -0.00056 0.00066 2.67783 D8 0.77717 0.00010 0.00151 -0.00100 0.00051 0.77768 D9 -1.38117 -0.00042 0.00097 0.00040 0.00137 -1.37980 D10 -2.61633 -0.00189 0.00217 0.00723 0.00940 -2.60693 D11 -0.77565 -0.00063 0.00168 0.00739 0.00907 -0.76658 D12 1.48805 -0.00119 0.00158 0.00828 0.00985 1.49790 D13 -2.98488 0.00061 -0.00649 0.01644 0.00995 -2.97494 D14 1.45182 0.00016 -0.00659 0.01734 0.01076 1.46257 D15 -0.84905 0.00044 -0.00651 0.01695 0.01045 -0.83861 D16 0.90059 -0.00153 0.00448 -0.01328 -0.00880 0.89179 D17 2.64661 0.00137 0.00397 -0.01218 -0.00820 2.63841 D18 -1.33187 -0.00008 0.00447 -0.01355 -0.00908 -1.34095 D19 -1.33428 -0.00015 -0.00211 -0.00057 -0.00268 -1.33696 D20 3.10299 -0.00021 -0.00211 -0.00038 -0.00250 3.10049 D21 0.90589 -0.00024 -0.00201 -0.00097 -0.00298 0.90291 D22 0.83808 0.00013 0.00080 0.00208 0.00288 0.84096 D23 2.71977 -0.00003 0.00059 0.00267 0.00326 2.72303 D24 -1.27381 -0.00011 0.00053 0.00248 0.00301 -1.27081 D25 -1.76743 -0.00021 -0.00307 0.01392 0.01085 -1.75659 D26 2.63623 -0.00005 -0.00292 0.01333 0.01042 2.64664 D27 0.32378 0.00009 -0.00293 0.01400 0.01107 0.33485 D28 2.78533 -0.00330 0.00561 -0.01490 -0.00929 2.77603 D29 0.68961 -0.00186 0.00569 -0.01602 -0.01033 0.67928 D30 -1.39524 -0.00090 0.00559 -0.01549 -0.00990 -1.40514 D31 -1.15251 0.00030 -0.00055 0.00199 0.00144 -1.15107 D32 -3.08304 -0.00022 -0.00077 0.00194 0.00117 -3.08187 D33 1.04909 -0.00017 -0.00071 0.00200 0.00129 1.05037 D34 -2.53164 -0.00035 -0.00166 -0.00292 -0.00458 -2.53621 D35 -0.36287 -0.00048 -0.00170 -0.00164 -0.00334 -0.36621 D36 1.71082 -0.00029 -0.00160 -0.00286 -0.00446 1.70636 D37 2.07127 0.00056 0.00241 0.00020 0.00261 2.07388 D38 -0.05323 0.00060 0.00201 0.00127 0.00328 -0.04995 D39 -2.13648 0.00072 0.00206 0.00086 0.00292 -2.13356 D40 0.74055 -0.00063 -0.01219 -0.00794 -0.02007 0.72048 D41 -2.42031 -0.00059 -0.01151 -0.00744 -0.01890 -2.43921 D42 3.00562 0.00036 0.00528 0.00012 0.00535 3.01097 D43 -0.15524 0.00040 0.00596 0.00061 0.00652 -0.14872 D44 0.47516 0.00069 0.00385 -0.00376 0.00009 0.47526 D45 -1.57775 -0.00005 0.00400 -0.00372 0.00028 -1.57747 D46 2.54367 0.00062 0.00386 -0.00380 0.00005 2.54372 D47 -2.74185 0.00055 0.00169 0.00464 0.00633 -2.73552 D48 1.48843 -0.00020 0.00183 0.00468 0.00651 1.49494 D49 -0.67334 0.00048 0.00169 0.00459 0.00629 -0.66706 D50 -0.07908 -0.00000 -0.00156 0.00784 0.00627 -0.07281 D51 3.07222 -0.00021 -0.00164 0.00712 0.00547 3.07769 D52 3.12610 0.00023 0.00026 0.00072 0.00098 3.12707 D53 -0.00579 0.00002 0.00019 -0.00000 0.00018 -0.00561 D54 -3.07335 -0.00005 0.00140 -0.00630 -0.00489 -3.07825 D55 0.07353 -0.00001 0.00160 -0.00610 -0.00451 0.06903 D56 0.00841 -0.00002 -0.00031 0.00033 0.00002 0.00842 D57 -3.12789 0.00002 -0.00012 0.00053 0.00041 -3.12748 D58 3.04722 0.00003 0.00085 0.00035 0.00120 3.04842 D59 -0.07398 0.00001 0.00014 -0.00016 -0.00002 -0.07400 D60 0.37376 -0.00001 0.00237 -0.00001 0.00236 0.37612 D61 -2.74744 -0.00003 0.00166 -0.00052 0.00114 -2.74630 D62 -3.08688 -0.00018 -0.00002 0.00096 0.00094 -3.08594 D63 0.04360 0.00006 0.00006 0.00179 0.00185 0.04545 D64 -0.41004 -0.00012 -0.00134 0.00122 -0.00012 -0.41016 D65 2.72044 0.00012 -0.00125 0.00205 0.00079 2.72123 D66 -3.03922 -0.00008 -0.00081 -0.00275 -0.00356 -3.04278 D67 0.08069 -0.00006 -0.00005 -0.00220 -0.00226 0.07843 D68 3.10146 0.00010 -0.00025 0.00228 0.00203 3.10349 D69 -0.04936 0.00002 -0.00020 0.00273 0.00253 -0.04683 D70 0.00324 0.00001 -0.00017 0.00049 0.00032 0.00356 D71 -3.10043 -0.00009 0.00010 0.00067 0.00077 -3.09965 D72 -0.00723 0.00001 0.00030 -0.00050 -0.00020 -0.00743 D73 3.12872 -0.00004 0.00010 -0.00071 -0.00062 3.12810 D74 0.90401 0.00156 0.00247 -0.01242 -0.00995 0.89406 D75 2.96549 0.00187 0.00279 -0.01316 -0.01037 2.95512 D76 -1.15763 0.00092 0.00260 -0.01278 -0.01018 -1.16780 D77 2.99060 0.00044 0.00236 -0.01151 -0.00915 2.98144 D78 -1.23111 0.00074 0.00268 -0.01225 -0.00957 -1.24068 D79 0.92896 -0.00020 0.00249 -0.01187 -0.00938 0.91958 D80 -1.15875 -0.00031 0.00224 -0.01110 -0.00886 -1.16761 D81 0.90273 -0.00001 0.00256 -0.01184 -0.00928 0.89345 D82 3.06280 -0.00095 0.00237 -0.01146 -0.00909 3.05371 D83 0.62828 0.00018 0.00069 0.00114 0.00183 0.63011 D84 2.72099 -0.00061 0.00073 0.00094 0.00167 2.72266 D85 -1.43069 -0.00058 0.00073 0.00120 0.00193 -1.42876 D86 2.71395 0.00203 0.00056 0.00067 0.00124 2.71519 D87 -1.47651 0.00123 0.00061 0.00047 0.00107 -1.47544 D88 0.65499 0.00127 0.00061 0.00073 0.00134 0.65632 D89 -1.43699 0.00070 0.00062 0.00151 0.00213 -1.43486 D90 0.65573 -0.00010 0.00067 0.00130 0.00196 0.65769 D91 2.78723 -0.00006 0.00067 0.00156 0.00223 2.78946 D92 -1.54090 0.00050 -0.00159 -0.00040 -0.00199 -1.54289 D93 0.44412 -0.00024 -0.00148 -0.00041 -0.00189 0.44223 D94 2.54825 0.00063 -0.00140 -0.00040 -0.00180 2.54645 D95 2.64264 -0.00155 -0.00184 0.00056 -0.00128 2.64136 D96 -1.65553 -0.00229 -0.00173 0.00055 -0.00118 -1.65671 D97 0.44861 -0.00142 -0.00166 0.00056 -0.00110 0.44751 D98 0.50324 0.00008 -0.00154 -0.00003 -0.00157 0.50167 D99 2.48826 -0.00067 -0.00142 -0.00004 -0.00147 2.48679 D100 -1.69079 0.00021 -0.00135 -0.00003 -0.00138 -1.69217 D101 1.41438 -0.00034 0.00053 -0.00027 0.00026 1.41463 D102 -0.69582 0.00010 0.00054 -0.00012 0.00041 -0.69541 D103 -2.82723 0.00005 0.00047 -0.00021 0.00026 -2.82697 D104 -0.63674 -0.00022 0.00048 -0.00046 0.00002 -0.63672 D105 -2.74694 0.00022 0.00048 -0.00031 0.00017 -2.74677 D106 1.40484 0.00018 0.00042 -0.00040 0.00002 1.40486 D107 -2.73322 -0.00053 0.00042 -0.00039 0.00002 -2.73319 D108 1.43977 -0.00009 0.00042 -0.00025 0.00018 1.43994 D109 -0.69164 -0.00014 0.00036 -0.00034 0.00002 -0.69161 D110 0.00183 -0.00002 -0.00002 -0.00030 -0.00031 0.00151 D111 3.11011 0.00004 -0.00026 -0.00045 -0.00071 3.10940 D112 -3.13078 -0.00022 -0.00009 -0.00096 -0.00105 -3.13183 D113 -0.02250 -0.00016 -0.00033 -0.00112 -0.00144 -0.02395 D114 -0.02919 0.00013 0.00013 -0.00083 -0.00071 -0.02990 D115 -3.12969 0.00003 0.00042 -0.00064 -0.00021 -3.12990 D116 3.12202 0.00022 0.00008 -0.00131 -0.00123 3.12079 D117 0.02152 0.00011 0.00038 -0.00111 -0.00074 0.02078 Item Value Threshold Converged? Maximum Force 0.003766 0.002500 NO RMS Force 0.000796 0.001667 YES Maximum Displacement 0.045915 0.010000 NO RMS Displacement 0.012039 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877459 0.000000 3 P 2.766055 5.232734 0.000000 4 O 1.598325 1.663299 4.083872 0.000000 5 O 1.630947 3.720326 1.655548 2.547020 0.000000 6 O 3.920493 1.598772 6.472210 2.431266 4.901595 7 O 1.577644 4.021097 3.240238 2.484416 2.553738 8 O 3.133715 1.607400 5.549939 2.572388 4.332227 9 O 3.302295 5.385509 1.588358 4.640738 2.555965 10 O 4.067120 6.148101 1.587541 5.087489 2.558028 11 O 8.683613 6.249220 11.093347 7.111661 9.451323 12 O 6.209494 4.313684 8.824907 4.773330 7.277236 13 O 1.496426 3.164856 3.176875 2.598412 2.557217 14 O 3.650185 1.470156 5.395442 2.640943 3.915853 15 O 3.074673 5.893624 1.486760 4.507191 2.549431 16 O 8.529568 8.190096 11.007501 8.150855 10.128548 17 N 4.067645 4.002779 6.630943 3.868052 5.695069 18 N 7.546149 5.987882 10.274535 6.373762 8.874049 19 N 5.444689 4.316750 8.192860 4.558698 6.934706 20 N 6.302209 6.024753 8.824556 5.974309 7.918967 21 N 8.894102 7.770461 11.588573 7.988466 10.360439 22 C 5.298834 2.634229 7.788246 3.832343 6.208262 23 C 7.488761 5.566907 10.160346 6.115156 8.642137 24 C 6.257437 3.883405 8.752010 4.710512 7.134328 25 C 7.704635 5.165121 10.208928 6.180999 8.593909 26 C 8.072942 5.742683 10.732957 6.660413 9.182245 27 C 5.247228 4.746280 7.885910 4.763709 6.847185 28 C 6.747744 5.514265 9.485089 5.783371 8.200561 29 C 7.531007 7.020460 10.101174 7.037233 9.121363 30 C 7.687095 6.736252 10.371898 6.900232 9.205932 31 C 8.782509 7.360348 11.499403 7.685474 10.149721 32 H 2.125045 4.858384 2.755272 3.322292 2.597211 33 H 2.686145 2.164377 4.862065 2.666769 3.853606 34 H 4.537391 6.729011 2.145409 5.517205 3.074338 35 H 2.873762 4.822376 2.139587 4.215770 2.625118 36 H 8.651834 6.195107 10.916976 7.057616 9.262391 37 H 3.684226 3.188749 6.301267 3.362972 5.266903 38 H 4.388523 4.749870 6.715064 4.522964 6.005570 39 H 4.797161 3.501589 7.550376 3.726961 6.190802 40 H 5.578157 2.747539 7.841958 4.132544 6.255784 41 H 5.629195 3.028103 8.203726 4.326771 6.707213 42 H 8.207728 6.380152 10.809919 6.803352 9.277128 43 H 6.278748 4.047982 8.589308 4.684916 6.943251 44 H 7.916636 5.184077 10.349264 6.427262 8.747998 45 H 9.161999 6.820625 11.821769 7.746145 10.266199 46 H 7.819499 5.475911 10.512509 6.512323 9.019490 47 H 9.650688 8.101834 12.351968 8.469298 10.952861 6 7 8 9 10 6 O 0.000000 7 O 4.606325 0.000000 8 O 2.515288 4.233034 0.000000 9 O 6.827784 4.166766 5.374251 0.000000 10 O 7.388196 4.563764 6.716911 2.456580 0.000000 11 O 4.843475 9.116832 7.010459 11.551093 11.751857 12 O 2.718291 6.371635 4.876910 9.365673 9.747067 13 O 4.420536 2.651146 2.705355 2.970180 4.595086 14 O 2.630987 5.002651 2.634929 5.409456 5.991679 15 O 6.920605 2.793267 6.083919 2.659600 2.630101 16 O 7.364253 8.008696 7.429133 11.289026 12.467041 17 N 3.850016 4.002313 3.118386 6.792153 8.082757 18 N 4.535449 7.457505 6.004150 10.738909 11.400214 19 N 3.294479 5.409371 3.953387 8.525124 9.467531 20 N 5.410437 5.943151 5.201559 9.049689 10.286338 21 N 6.478982 8.560103 7.470923 12.024295 12.855038 22 C 1.452785 6.051713 3.287747 8.019692 8.631350 23 C 4.001095 7.584894 5.896578 10.649811 11.136365 24 C 2.398657 6.737403 4.658553 9.183772 9.536446 25 C 3.788169 8.231868 5.741699 10.541293 10.981762 26 C 4.298104 8.431640 5.980810 11.043409 11.673123 27 C 4.129485 5.063533 4.023546 8.131014 9.293075 28 C 4.277421 6.598063 5.256975 9.879944 10.728236 29 C 6.151434 7.109838 6.332671 10.399842 11.524497 30 C 5.598093 7.371836 6.301104 10.749709 11.692705 31 C 5.927213 8.563792 7.284967 11.980833 12.662302 32 H 5.558239 0.990630 5.031562 3.816565 4.076864 33 H 3.348234 3.887455 0.990120 4.531854 6.101898 34 H 7.842272 4.741305 7.378123 3.289292 0.972563 35 H 6.272089 3.869275 4.586709 0.981979 3.304679 36 H 4.907737 9.163209 7.127993 11.394219 11.454584 37 H 3.233517 4.014224 2.136072 6.332087 7.700478 38 H 4.794593 4.228881 3.685521 6.765687 8.240625 39 H 2.360728 4.861864 3.457853 7.959381 8.736735 40 H 2.092888 6.531914 3.578577 7.987708 8.534630 41 H 2.071548 6.387370 3.119063 8.283103 9.171677 42 H 4.783912 8.200173 6.860584 11.410714 11.713383 43 H 2.690285 6.738853 5.133062 9.146947 9.220474 44 H 4.040679 8.629129 5.682770 10.536512 11.086713 45 H 5.381635 9.490139 7.036042 12.132343 12.749381 46 H 4.186683 8.257141 5.437524 10.685553 11.537319 47 H 6.598513 9.446342 8.145527 12.873615 13.452080 11 12 13 14 15 11 O 0.000000 12 O 3.112663 0.000000 13 O 9.258618 6.820228 0.000000 14 O 6.525891 5.220848 3.875455 0.000000 15 O 11.535113 9.006908 3.588120 6.360673 0.000000 16 O 8.898613 6.421720 8.469257 9.600676 10.503291 17 N 7.676346 4.776687 3.885877 5.431048 6.438520 18 N 4.342998 2.334513 7.931864 7.106101 10.229581 19 N 5.704224 2.849213 5.627835 5.671991 8.118005 20 N 7.974492 5.173442 6.188969 7.452755 8.445025 21 N 6.397190 4.546280 9.139548 9.021685 11.320478 22 C 3.746365 2.423253 5.627925 3.175775 8.326534 23 C 2.919382 1.428648 7.984065 6.467256 10.284908 24 C 2.461572 1.434268 6.811569 4.430343 9.166646 25 C 1.419853 2.387786 8.124088 5.549190 10.665583 26 C 2.367486 2.352719 8.387936 6.417674 11.029902 27 C 7.091663 4.207749 5.215560 6.176628 7.655674 28 C 5.403481 2.853028 6.998923 6.792185 9.355291 29 C 7.839303 5.265217 7.527383 8.422817 9.699019 30 C 6.524468 4.167029 7.849192 8.062149 10.096719 31 C 5.167774 3.648233 9.141835 8.497539 11.352832 32 H 10.072196 7.347196 3.012535 5.705052 1.946511 33 H 7.974114 5.764353 1.872601 2.995091 5.407421 34 H 12.090810 10.050050 5.248349 6.648066 2.691160 35 H 11.055939 8.809908 2.166921 4.986017 2.988653 36 H 0.970280 3.591755 9.287656 6.276769 11.445212 37 H 7.323684 4.613271 3.362861 4.560952 6.336740 38 H 8.664449 5.774844 3.976903 6.126302 6.405975 39 H 5.231548 2.255210 5.156226 4.838802 7.572252 40 H 3.951315 3.368185 5.867312 2.736716 8.557851 41 H 4.130122 2.759713 5.703633 3.696457 8.700040 42 H 2.786965 2.074651 8.833242 7.215642 10.895657 43 H 2.560163 2.055344 7.021660 4.395453 9.043693 44 H 2.087060 3.293169 8.193182 5.353590 10.931637 45 H 2.499262 3.300686 9.468970 7.440394 12.108386 46 H 3.314052 2.784741 7.945874 6.206942 10.822186 47 H 4.982704 4.093361 10.073408 9.147291 12.236367 16 17 18 19 20 16 O 0.000000 17 N 4.622494 0.000000 18 N 4.599830 4.802904 0.000000 19 N 4.088007 2.327625 2.488480 0.000000 20 N 2.298746 2.326409 4.090137 2.392996 0.000000 21 N 3.061704 5.460121 2.253803 3.579071 3.764339 22 C 7.641353 4.719149 4.239598 3.631720 5.907748 23 C 6.020532 5.431479 1.450326 3.179569 5.243445 24 C 7.609737 5.438662 3.527165 3.805375 6.196111 25 C 8.024691 6.495033 3.691434 4.624858 6.910496 26 C 6.798507 6.062721 2.530256 3.937421 5.990852 27 C 3.475493 1.383963 3.666286 1.395295 1.294044 28 C 3.598242 3.565456 1.374743 1.377539 2.731115 29 C 1.219135 3.646286 3.607385 2.869723 1.417304 30 C 2.385281 4.101011 2.215031 2.427073 2.420470 31 C 4.270111 5.744117 1.396338 3.551064 4.494371 32 H 8.698560 4.799506 8.407757 6.344879 6.685425 33 H 7.811467 3.307844 6.833013 4.629398 5.533709 34 H 12.743491 8.504106 11.696413 9.835590 10.627318 35 H 10.502265 5.992674 10.068722 7.792602 8.251904 36 H 9.686111 8.099390 5.153123 6.281635 8.619524 37 H 5.411671 1.015323 4.980349 2.535539 3.132545 38 H 4.605309 1.013895 5.624287 3.202565 2.416093 39 H 5.045734 2.524327 2.783775 1.014560 3.263502 40 H 8.695648 5.576010 5.261671 4.696736 6.919561 41 H 7.067118 4.360927 3.989638 3.252416 5.377389 42 H 6.578377 6.334692 2.061867 4.091372 6.033512 43 H 8.431702 6.081618 4.321412 4.606705 6.986711 44 H 8.624218 6.851196 4.534504 5.182431 7.415529 45 H 7.206287 7.018316 3.034003 4.829443 6.701846 46 H 6.349329 5.522816 2.662759 3.547238 5.450427 47 H 5.190582 6.785030 2.159633 4.543099 5.573195 21 22 23 24 25 21 N 0.000000 22 C 6.332577 0.000000 23 C 3.635744 3.422750 0.000000 24 C 5.771183 1.523546 2.351989 0.000000 25 C 5.826259 2.550108 2.374125 1.548661 0.000000 26 C 4.462155 3.244982 1.535787 2.388057 1.528214 27 C 4.086999 4.707767 4.545814 5.111545 5.973343 28 C 2.261079 4.301477 2.558695 4.034322 4.511187 29 C 2.589400 6.432383 4.973402 6.428053 6.916864 30 C 1.384100 5.654041 3.639545 5.380647 5.715993 31 C 1.303594 5.604857 2.529712 4.817486 4.735773 32 H 9.426488 7.004124 8.560312 7.703506 9.206167 33 H 8.167209 4.244392 6.809020 5.597753 6.722713 34 H 13.116850 9.126472 11.443703 9.915325 11.395659 35 H 11.299070 7.434101 10.040042 8.657123 9.974155 36 H 7.272665 3.850483 3.705680 2.679866 1.961926 37 H 5.945007 4.067027 5.379571 5.014802 6.070688 38 H 5.984082 5.670846 6.364270 6.442185 7.463935 39 H 4.317294 2.879717 3.024984 3.094363 4.172175 40 H 7.376521 1.094705 4.321114 2.165412 2.892605 41 H 5.902090 1.094995 3.418998 2.178813 2.751448 42 H 3.924695 4.239578 1.096266 2.922731 2.798781 43 H 6.563790 2.149416 3.086442 1.096746 2.198144 44 H 6.586365 2.621052 3.347441 2.210144 1.100056 45 H 4.615699 4.283563 2.206602 3.350379 2.182361 46 H 4.370282 3.140862 2.168908 2.803385 2.179474 47 H 2.130100 6.135185 2.801024 5.149039 4.827291 26 27 28 29 30 26 C 0.000000 27 C 5.265010 0.000000 28 C 3.470272 2.332962 0.000000 29 C 5.772276 2.377130 2.463275 0.000000 30 C 4.494249 2.720521 1.378400 1.468856 0.000000 31 C 3.397308 4.455111 2.193952 3.579396 2.135235 32 H 9.421802 5.900864 7.521933 7.872813 8.228762 33 H 6.954246 4.444844 5.980725 6.782112 6.928480 34 H 12.079728 9.667194 11.048816 11.824630 11.986526 35 H 10.392338 7.348375 9.161813 9.619343 10.002972 36 H 3.224436 7.651080 6.132504 8.590500 7.320778 37 H 5.806917 2.044009 3.880152 4.377164 4.634757 38 H 6.973368 1.987075 4.314789 3.832429 4.600491 39 H 3.813386 2.097458 2.074328 3.832100 3.302926 40 H 3.912361 5.703704 5.382679 7.490983 6.726947 41 H 3.019174 4.253756 3.911095 5.888989 5.176896 42 H 2.176483 5.419944 3.331048 5.619268 4.219688 43 H 3.287950 5.869114 4.870364 7.250721 6.209794 44 H 2.199849 6.447410 5.210895 7.516396 6.403525 45 H 1.091907 6.117128 4.140049 6.291463 4.941504 46 H 1.094850 4.749444 3.226193 5.325387 4.201966 47 H 3.517557 5.519645 3.223144 4.608234 3.192843 31 32 33 34 35 31 C 0.000000 32 H 9.480300 0.000000 33 H 8.079870 4.552674 0.000000 34 H 12.925069 4.156844 6.806193 0.000000 35 H 11.295358 3.682850 3.687722 4.115568 0.000000 36 H 6.056027 10.090367 8.063790 11.786152 10.962099 37 H 6.064456 4.849985 2.412773 8.210118 5.500613 38 H 6.438424 4.874811 3.642209 8.667865 5.934435 39 H 4.045455 5.835934 4.192636 9.096638 7.287473 40 H 6.602286 7.433854 4.469546 9.078590 7.456398 41 H 5.291689 7.344782 4.108078 9.720269 7.595773 42 H 2.683857 9.153571 7.760417 11.952475 10.855089 43 H 5.565291 7.662419 6.004650 9.536867 8.725858 44 H 5.569523 9.591469 6.659266 11.576055 9.951719 45 H 3.487886 10.479358 8.009958 13.146745 11.476721 46 H 3.551300 9.243517 6.396617 12.008011 9.967928 47 H 1.082501 10.368248 8.981135 13.694248 12.213066 36 37 38 39 40 36 H 0.000000 37 H 7.677449 0.000000 38 H 9.100440 1.695455 0.000000 39 H 5.687381 2.489703 3.519970 0.000000 40 H 3.824596 4.816079 6.483028 3.938846 0.000000 41 H 4.417762 3.682606 5.254601 2.760934 1.789767 42 H 3.571877 6.348367 7.263590 3.908909 5.044801 43 H 2.428425 5.663778 7.090682 3.779536 2.444611 44 H 2.345733 6.293793 7.783086 4.743625 2.619052 45 H 3.440337 6.809883 7.895334 4.814838 4.849769 46 H 4.080376 5.214390 6.370366 3.576523 3.837504 47 H 5.898481 7.061230 7.505706 4.927199 7.059666 41 42 43 44 45 41 H 0.000000 42 H 4.396262 0.000000 43 H 3.072064 3.352681 0.000000 44 H 2.673399 3.863152 2.810364 0.000000 45 H 4.035783 2.438026 4.119657 2.709225 0.000000 46 H 2.555456 3.058309 3.852328 2.448558 1.780452 47 H 5.895288 2.579899 5.809274 5.690117 3.304529 46 47 46 H 0.000000 47 H 3.895073 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.109175 0.361828 -0.181469 2 15 0 -1.142877 -1.484499 0.820789 3 15 0 -5.853256 0.351566 -0.529284 4 8 0 -1.897335 -0.655406 -0.408016 5 8 0 -4.431196 -0.492396 -0.608727 6 8 0 0.296645 -1.555043 0.128786 7 8 0 -2.901750 1.420172 -1.332923 8 8 0 -0.949758 -0.374140 1.966888 9 8 0 -6.183502 0.400889 1.023580 10 8 0 -6.944370 -0.678382 -1.047902 11 8 0 4.270363 -4.178616 -0.757600 12 8 0 2.771072 -1.460974 -0.992583 13 8 0 -3.252983 0.838554 1.229680 14 8 0 -1.789815 -2.749931 1.196972 15 8 0 -5.687531 1.619494 -1.287801 16 8 0 4.244191 4.660136 0.272493 17 7 0 0.356229 2.226865 0.847289 18 7 0 4.418569 0.160936 -0.668370 19 7 0 2.274634 1.078603 0.199941 20 7 0 2.334514 3.431729 0.630802 21 7 0 5.605579 2.076713 -0.647603 22 6 0 1.329065 -2.389154 0.719507 23 6 0 4.174243 -1.261340 -0.812882 24 6 0 2.354171 -2.683227 -0.368552 25 6 0 3.636585 -3.341171 0.197908 26 6 0 4.547604 -2.130455 0.397028 27 6 0 1.709160 2.300711 0.565372 28 6 0 3.592059 1.152592 -0.195697 29 6 0 3.688828 3.575377 0.238434 30 6 0 4.324221 2.320410 -0.184498 31 6 0 5.630290 0.804069 -0.928891 32 1 0 -3.772703 1.829946 -1.567175 33 1 0 -1.805231 0.089089 2.151066 34 1 0 -7.185398 -0.508183 -1.974626 35 1 0 -5.392575 0.680352 1.534088 36 1 0 3.690354 -4.932808 -0.947935 37 1 0 0.056381 1.416616 1.380644 38 1 0 0.015358 3.104315 1.223946 39 1 0 1.687814 0.330986 -0.155083 40 1 0 0.884993 -3.318720 1.089760 41 1 0 1.774169 -1.836227 1.553275 42 1 0 4.714449 -1.595956 -1.706196 43 1 0 1.891289 -3.312794 -1.138121 44 1 0 3.442075 -3.883256 1.135155 45 1 0 5.601464 -2.415812 0.411589 46 1 0 4.308522 -1.601010 1.325050 47 1 0 6.472377 0.254369 -1.329548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2078488 0.0641455 0.0526611 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4107.9284683395 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66975451 A.U. after 10 cycles Convg = 0.8060D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003720810 RMS 0.000816318 Step number 62 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 6.18D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00267 0.00408 0.00503 0.00653 0.00712 Eigenvalues --- 0.00959 0.01147 0.01259 0.01297 0.01767 Eigenvalues --- 0.01974 0.02051 0.02279 0.02328 0.02374 Eigenvalues --- 0.02691 0.02829 0.02973 0.03091 0.03152 Eigenvalues --- 0.03471 0.03574 0.03819 0.04354 0.04785 Eigenvalues --- 0.04936 0.05079 0.05224 0.05456 0.05601 Eigenvalues --- 0.05657 0.05935 0.05964 0.06053 0.06485 Eigenvalues --- 0.06864 0.07383 0.07561 0.07724 0.08585 Eigenvalues --- 0.09439 0.11331 0.11650 0.11836 0.12139 Eigenvalues --- 0.13821 0.14327 0.14558 0.14711 0.15115 Eigenvalues --- 0.15317 0.15589 0.15923 0.15976 0.16027 Eigenvalues --- 0.16180 0.16431 0.16715 0.16836 0.16992 Eigenvalues --- 0.17484 0.17905 0.18366 0.18730 0.20146 Eigenvalues --- 0.20524 0.20930 0.21463 0.22023 0.22974 Eigenvalues --- 0.23733 0.24265 0.24397 0.24486 0.24899 Eigenvalues --- 0.24993 0.25016 0.25300 0.25711 0.26485 Eigenvalues --- 0.27571 0.27706 0.28417 0.30934 0.33741 Eigenvalues --- 0.33922 0.34070 0.34273 0.34312 0.34382 Eigenvalues --- 0.34405 0.34493 0.37430 0.38617 0.39518 Eigenvalues --- 0.40510 0.41689 0.43744 0.44162 0.45365 Eigenvalues --- 0.47245 0.48297 0.51067 0.51564 0.52218 Eigenvalues --- 0.55007 0.55691 0.56851 0.59639 0.61217 Eigenvalues --- 0.61342 0.61692 0.63236 0.65241 0.66941 Eigenvalues --- 0.69281 0.74964 0.77026 0.78924 0.79293 Eigenvalues --- 0.83176 0.89452 0.91887 0.95255 0.95687 Eigenvalues --- 0.97614 0.98155 1.00001 1.00143 1.01965 Eigenvalues --- 1.02993 1.20576 1.22753 2.58113 18.18799 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.936 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.48726 -0.48726 Cosine: 0.936 > 0.500 Length: 1.067 GDIIS step was calculated using 2 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00853317 RMS(Int)= 0.00002594 Iteration 2 RMS(Cart)= 0.00021784 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02040 -0.00029 -0.00023 -0.00026 -0.00049 3.01990 R2 3.08204 0.00049 0.00054 0.00034 0.00088 3.08292 R3 2.98132 0.00036 -0.00009 0.00048 0.00039 2.98171 R4 2.82784 0.00047 0.00011 0.00043 0.00054 2.82838 R5 3.14318 -0.00027 -0.00009 -0.00057 -0.00066 3.14252 R6 3.02124 0.00086 0.00016 -0.00016 0.00000 3.02124 R7 3.03755 -0.00033 -0.00016 -0.00023 -0.00038 3.03716 R8 2.77819 0.00007 -0.00004 0.00004 0.00000 2.77819 R9 3.12853 0.00092 -0.00031 0.00079 0.00048 3.12902 R10 3.00156 -0.00096 0.00002 -0.00082 -0.00080 3.00076 R11 3.00002 0.00006 -0.00004 -0.00006 -0.00010 2.99991 R12 2.80957 0.00021 0.00011 0.00013 0.00023 2.80980 R13 2.74537 -0.00049 0.00024 -0.00091 -0.00067 2.74469 R14 1.87202 0.00059 0.00032 0.00050 0.00082 1.87284 R15 1.87106 0.00011 -0.00005 -0.00001 -0.00006 1.87099 R16 1.85567 0.00044 0.00011 0.00061 0.00072 1.85639 R17 1.83788 0.00014 -0.00008 -0.00007 -0.00015 1.83772 R18 2.68313 -0.00001 -0.00001 0.00003 0.00002 2.68315 R19 1.83356 -0.00002 0.00000 -0.00002 -0.00002 1.83355 R20 2.69975 0.00134 0.00014 -0.00045 -0.00031 2.69944 R21 2.71037 0.00126 -0.00026 -0.00006 -0.00032 2.71006 R22 2.30383 -0.00014 -0.00000 -0.00020 -0.00020 2.30363 R23 2.61531 -0.00020 0.00101 0.00401 0.00503 2.62034 R24 1.91868 -0.00031 0.00006 0.00044 0.00050 1.91918 R25 1.91598 -0.00046 0.00005 0.00021 0.00026 1.91625 R26 2.74072 0.00068 -0.00030 0.00032 0.00003 2.74074 R27 2.59789 0.00039 0.00010 0.00015 0.00025 2.59814 R28 2.63870 0.00006 -0.00009 -0.00033 -0.00041 2.63828 R29 2.63673 -0.00015 -0.00037 -0.00112 -0.00149 2.63524 R30 2.60317 -0.00034 -0.00009 0.00005 -0.00004 2.60313 R31 1.91724 -0.00001 0.00005 0.00012 0.00017 1.91741 R32 2.44539 -0.00042 -0.00020 -0.00069 -0.00089 2.44450 R33 2.67832 0.00013 0.00016 0.00132 0.00148 2.67979 R34 2.61557 -0.00049 0.00004 -0.00010 -0.00007 2.61551 R35 2.46343 -0.00058 0.00001 0.00004 0.00005 2.46348 R36 2.87909 0.00105 0.00022 0.00044 0.00066 2.87974 R37 2.06869 0.00003 -0.00007 -0.00006 -0.00013 2.06856 R38 2.06924 0.00005 0.00001 0.00009 0.00010 2.06934 R39 2.90222 -0.00002 -0.00001 0.00005 0.00004 2.90225 R40 2.07164 0.00003 0.00002 0.00007 0.00009 2.07173 R41 2.92655 -0.00018 0.00006 -0.00015 -0.00009 2.92646 R42 2.07255 0.00001 0.00001 -0.00002 -0.00001 2.07254 R43 2.88791 -0.00079 0.00022 0.00014 0.00036 2.88826 R44 2.07880 0.00001 0.00002 -0.00001 0.00001 2.07881 R45 2.06341 -0.00001 -0.00001 -0.00002 -0.00002 2.06338 R46 2.06897 -0.00000 0.00002 0.00000 0.00002 2.06899 R47 2.60480 0.00062 -0.00000 0.00023 0.00023 2.60503 R48 2.77574 -0.00022 -0.00003 -0.00025 -0.00028 2.77545 R49 2.04563 0.00005 -0.00001 0.00003 0.00002 2.04565 A1 1.81740 0.00011 -0.00017 0.00019 0.00002 1.81742 A2 1.79652 -0.00003 0.00065 -0.00008 0.00057 1.79709 A3 1.99246 -0.00102 -0.00002 -0.00040 -0.00042 1.99204 A4 1.84080 0.00058 0.00004 0.00043 0.00047 1.84127 A5 1.91346 -0.00029 -0.00019 -0.00012 -0.00032 1.91314 A6 2.07966 0.00069 -0.00027 0.00007 -0.00021 2.07945 A7 1.68166 0.00254 0.00045 0.00011 0.00056 1.68222 A8 1.81000 -0.00020 -0.00046 -0.00078 -0.00125 1.80875 A9 2.00257 -0.00110 0.00012 0.00062 0.00074 2.00332 A10 1.80382 0.00058 -0.00019 -0.00019 -0.00038 1.80344 A11 2.05894 -0.00158 -0.00047 -0.00064 -0.00112 2.05783 A12 2.05444 0.00031 0.00051 0.00070 0.00121 2.05565 A13 1.81454 -0.00019 0.00021 -0.00031 -0.00010 1.81444 A14 1.81724 -0.00014 0.00018 -0.00063 -0.00046 1.81679 A15 1.89074 0.00041 -0.00009 0.00037 0.00028 1.89103 A16 1.76871 0.00010 -0.00020 0.00068 0.00047 1.76918 A17 2.08918 -0.00014 -0.00019 -0.00038 -0.00056 2.08861 A18 2.05243 -0.00008 0.00015 0.00015 0.00030 2.05273 A19 2.16089 0.00171 0.00186 0.00022 0.00208 2.16296 A20 2.00060 0.00118 -0.00019 -0.00037 -0.00056 2.00004 A21 2.08197 -0.00218 0.00007 0.00212 0.00218 2.08415 A22 1.91186 0.00006 -0.00055 -0.00045 -0.00100 1.91086 A23 1.93051 0.00004 0.00094 0.00061 0.00155 1.93207 A24 1.92798 0.00002 -0.00052 -0.00026 -0.00077 1.92720 A25 1.94774 -0.00002 0.00044 0.00028 0.00072 1.94846 A26 1.90037 0.00001 0.00004 -0.00001 0.00003 1.90040 A27 1.92820 -0.00029 -0.00002 0.00018 0.00016 1.92835 A28 2.02449 -0.00030 0.00330 -0.00477 -0.00152 2.02297 A29 1.93709 -0.00010 0.00372 -0.00394 -0.00028 1.93681 A30 1.97816 0.00041 0.00404 -0.00226 0.00172 1.97988 A31 2.26577 0.00323 -0.00034 0.00055 0.00019 2.26596 A32 2.18864 -0.00293 0.00047 -0.00029 0.00016 2.18880 A33 1.82723 -0.00031 0.00001 0.00009 0.00010 1.82732 A34 1.99958 -0.00023 -0.00013 -0.00012 -0.00025 1.99933 A35 2.09747 0.00017 0.00003 -0.00039 -0.00037 2.09710 A36 2.08545 0.00008 -0.00014 0.00019 0.00005 2.08550 A37 2.13692 -0.00040 -0.00010 -0.00061 -0.00071 2.13621 A38 1.83551 -0.00016 0.00007 -0.00009 -0.00002 1.83549 A39 1.87401 0.00372 0.00006 0.00022 0.00027 1.87428 A40 1.91429 -0.00182 0.00014 0.00038 0.00052 1.91481 A41 1.88448 -0.00052 -0.00043 -0.00042 -0.00085 1.88362 A42 1.92899 -0.00226 0.00032 0.00055 0.00087 1.92986 A43 1.94739 0.00056 -0.00007 -0.00043 -0.00051 1.94688 A44 1.91362 0.00036 -0.00003 -0.00029 -0.00032 1.91330 A45 1.89128 0.00225 -0.00051 0.00005 -0.00045 1.89083 A46 1.83256 -0.00005 -0.00020 0.00009 -0.00011 1.83245 A47 1.91647 -0.00073 0.00016 0.00010 0.00026 1.91673 A48 2.02140 -0.00127 0.00084 0.00007 0.00091 2.02231 A49 1.87288 -0.00071 0.00012 0.00008 0.00020 1.87308 A50 1.92776 0.00056 -0.00043 -0.00039 -0.00082 1.92694 A51 1.91964 0.00236 -0.00022 -0.00049 -0.00071 1.91893 A52 1.85510 -0.00060 0.00005 -0.00012 -0.00007 1.85503 A53 1.88238 -0.00012 0.00011 -0.00006 0.00005 1.88243 A54 1.95838 -0.00077 -0.00019 0.00022 0.00003 1.95840 A55 1.90492 -0.00096 0.00017 0.00035 0.00052 1.90544 A56 1.94150 0.00019 0.00008 0.00007 0.00015 1.94165 A57 1.95417 -0.00016 0.00008 0.00009 0.00017 1.95435 A58 1.86383 -0.00109 -0.00003 -0.00006 -0.00009 1.86375 A59 1.94083 0.00023 -0.00008 0.00011 0.00003 1.94085 A60 1.77698 0.00102 0.00009 -0.00007 0.00002 1.77700 A61 1.95474 -0.00040 -0.00005 -0.00009 -0.00014 1.95459 A62 1.96578 0.00042 0.00001 0.00001 0.00002 1.96580 A63 1.77293 -0.00014 -0.00023 -0.00010 -0.00033 1.77260 A64 1.97473 -0.00005 0.00004 -0.00012 -0.00009 1.97464 A65 1.91880 0.00015 0.00010 0.00027 0.00037 1.91917 A66 1.94987 -0.00063 0.00004 -0.00012 -0.00008 1.94978 A67 1.94269 0.00073 0.00002 0.00007 0.00010 1.94278 A68 1.90269 -0.00003 0.00002 0.00000 0.00002 1.90271 A69 1.98537 -0.00034 -0.00015 -0.00048 -0.00063 1.98473 A70 2.10454 -0.00050 -0.00012 -0.00051 -0.00063 2.10391 A71 2.19312 0.00085 0.00028 0.00097 0.00125 2.19437 A72 2.25878 0.00083 -0.00009 0.00051 0.00041 2.25919 A73 1.86982 -0.00035 0.00001 -0.00022 -0.00020 1.86962 A74 2.15455 -0.00048 0.00008 -0.00026 -0.00019 2.15436 A75 2.11500 0.00012 -0.00001 -0.00019 -0.00020 2.11480 A76 2.17876 0.00014 0.00006 0.00044 0.00050 2.17926 A77 1.98938 -0.00026 -0.00005 -0.00025 -0.00030 1.98909 A78 1.91755 0.00027 -0.00007 0.00009 0.00002 1.91758 A79 2.27475 -0.00079 0.00012 -0.00032 -0.00020 2.27455 A80 2.09027 0.00053 -0.00006 0.00024 0.00018 2.09045 A81 1.97463 0.00056 -0.00003 0.00012 0.00010 1.97473 A82 2.10624 -0.00027 0.00005 0.00014 0.00018 2.10643 A83 2.20230 -0.00029 -0.00002 -0.00026 -0.00028 2.20202 D1 -1.77615 -0.00038 0.00000 0.00001 0.00001 -1.77614 D2 2.58930 -0.00103 -0.00021 -0.00050 -0.00071 2.58859 D3 0.30979 -0.00120 -0.00036 -0.00024 -0.00060 0.30919 D4 -3.10010 -0.00078 0.00085 -0.00236 -0.00150 -3.10160 D5 -1.21502 -0.00056 0.00151 -0.00222 -0.00071 -1.21573 D6 1.04435 0.00051 0.00107 -0.00192 -0.00085 1.04350 D7 2.67783 0.00045 0.00032 0.00197 0.00229 2.68012 D8 0.77768 0.00014 0.00025 0.00164 0.00189 0.77958 D9 -1.37980 -0.00046 0.00067 0.00140 0.00207 -1.37774 D10 -2.60693 -0.00196 0.00458 -0.00045 0.00413 -2.60279 D11 -0.76658 -0.00066 0.00442 -0.00075 0.00367 -0.76290 D12 1.49790 -0.00119 0.00480 -0.00003 0.00477 1.50267 D13 -2.97494 0.00075 0.00485 0.01105 0.01590 -2.95904 D14 1.46257 0.00015 0.00524 0.01187 0.01711 1.47969 D15 -0.83861 0.00043 0.00509 0.01159 0.01668 -0.82193 D16 0.89179 -0.00150 -0.00429 -0.00297 -0.00726 0.88453 D17 2.63841 0.00132 -0.00400 -0.00312 -0.00712 2.63129 D18 -1.34095 -0.00008 -0.00442 -0.00363 -0.00805 -1.34900 D19 -1.33696 -0.00016 -0.00131 0.00057 -0.00073 -1.33770 D20 3.10049 -0.00016 -0.00122 0.00015 -0.00106 3.09942 D21 0.90291 -0.00021 -0.00145 0.00014 -0.00131 0.90160 D22 0.84096 0.00014 0.00140 0.00150 0.00290 0.84387 D23 2.72303 -0.00003 0.00159 0.00095 0.00254 2.72557 D24 -1.27081 -0.00015 0.00147 0.00150 0.00297 -1.26784 D25 -1.75659 -0.00028 0.00529 -0.00150 0.00379 -1.75280 D26 2.64664 -0.00007 0.00508 -0.00121 0.00387 2.65051 D27 0.33485 0.00009 0.00539 -0.00141 0.00398 0.33883 D28 2.77603 -0.00336 -0.00453 -0.00929 -0.01382 2.76221 D29 0.67928 -0.00181 -0.00503 -0.01030 -0.01533 0.66396 D30 -1.40514 -0.00089 -0.00482 -0.00991 -0.01474 -1.41987 D31 -1.15107 0.00030 0.00070 -0.00157 -0.00087 -1.15194 D32 -3.08187 -0.00023 0.00057 -0.00150 -0.00093 -3.08280 D33 1.05037 -0.00017 0.00063 -0.00154 -0.00091 1.04947 D34 -2.53621 -0.00019 -0.00223 0.00049 -0.00174 -2.53796 D35 -0.36621 -0.00048 -0.00163 0.00066 -0.00097 -0.36719 D36 1.70636 -0.00021 -0.00217 0.00031 -0.00187 1.70450 D37 2.07388 0.00069 0.00127 -0.00091 0.00037 2.07425 D38 -0.04995 0.00064 0.00160 -0.00082 0.00078 -0.04918 D39 -2.13356 0.00080 0.00142 -0.00080 0.00062 -2.13295 D40 0.72048 -0.00020 -0.00978 0.00397 -0.00583 0.71464 D41 -2.43921 -0.00016 -0.00921 0.00286 -0.00638 -2.44559 D42 3.01097 0.00001 0.00261 -0.00766 -0.00503 3.00594 D43 -0.14872 0.00004 0.00318 -0.00878 -0.00558 -0.15430 D44 0.47526 0.00079 0.00005 -0.00834 -0.00830 0.46696 D45 -1.57747 0.00003 0.00013 -0.00854 -0.00840 -1.58587 D46 2.54372 0.00074 0.00002 -0.00815 -0.00812 2.53560 D47 -2.73552 0.00060 0.00308 -0.00047 0.00261 -2.73291 D48 1.49494 -0.00016 0.00317 -0.00067 0.00251 1.49744 D49 -0.66706 0.00056 0.00306 -0.00028 0.00279 -0.66427 D50 -0.07281 -0.00001 0.00306 0.00828 0.01133 -0.06147 D51 3.07769 -0.00027 0.00267 0.00534 0.00800 3.08570 D52 3.12707 0.00026 0.00048 0.00166 0.00214 3.12921 D53 -0.00561 0.00001 0.00009 -0.00128 -0.00119 -0.00680 D54 -3.07825 -0.00002 -0.00238 -0.00489 -0.00728 -3.08553 D55 0.06903 0.00001 -0.00220 -0.00520 -0.00739 0.06164 D56 0.00842 -0.00002 0.00001 0.00138 0.00139 0.00981 D57 -3.12748 0.00001 0.00020 0.00107 0.00127 -3.12621 D58 3.04842 0.00007 0.00058 -0.00246 -0.00188 3.04654 D59 -0.07400 0.00005 -0.00001 -0.00126 -0.00127 -0.07527 D60 0.37612 0.00000 0.00115 -0.00180 -0.00065 0.37547 D61 -2.74630 -0.00002 0.00055 -0.00060 -0.00005 -2.74635 D62 -3.08594 -0.00027 0.00046 -0.00103 -0.00057 -3.08651 D63 0.04545 0.00002 0.00090 0.00234 0.00324 0.04869 D64 -0.41016 -0.00018 -0.00006 -0.00185 -0.00191 -0.41207 D65 2.72123 0.00012 0.00039 0.00152 0.00191 2.72314 D66 -3.04278 -0.00008 -0.00173 0.00065 -0.00109 -3.04386 D67 0.07843 -0.00006 -0.00110 -0.00063 -0.00173 0.07670 D68 3.10349 0.00011 0.00099 0.00137 0.00236 3.10585 D69 -0.04683 -0.00003 0.00123 0.00137 0.00261 -0.04422 D70 0.00356 -0.00002 0.00015 -0.00000 0.00015 0.00371 D71 -3.09965 -0.00013 0.00038 -0.00025 0.00013 -3.09952 D72 -0.00743 0.00002 -0.00010 -0.00086 -0.00096 -0.00840 D73 3.12810 -0.00001 -0.00030 -0.00053 -0.00084 3.12726 D74 0.89406 0.00170 -0.00485 -0.00354 -0.00838 0.88568 D75 2.95512 0.00201 -0.00505 -0.00387 -0.00892 2.94620 D76 -1.16780 0.00103 -0.00496 -0.00338 -0.00834 -1.17614 D77 2.98144 0.00047 -0.00446 -0.00263 -0.00709 2.97436 D78 -1.24068 0.00078 -0.00466 -0.00296 -0.00762 -1.24831 D79 0.91958 -0.00020 -0.00457 -0.00247 -0.00704 0.91254 D80 -1.16761 -0.00028 -0.00432 -0.00291 -0.00723 -1.17484 D81 0.89345 0.00004 -0.00452 -0.00325 -0.00777 0.88568 D82 3.05371 -0.00095 -0.00443 -0.00276 -0.00719 3.04652 D83 0.63011 0.00016 0.00089 -0.00028 0.00061 0.63071 D84 2.72266 -0.00070 0.00081 -0.00054 0.00027 2.72293 D85 -1.42876 -0.00066 0.00094 -0.00043 0.00051 -1.42825 D86 2.71519 0.00222 0.00060 -0.00011 0.00049 2.71568 D87 -1.47544 0.00136 0.00052 -0.00037 0.00015 -1.47529 D88 0.65632 0.00139 0.00065 -0.00026 0.00039 0.65672 D89 -1.43486 0.00077 0.00104 -0.00026 0.00078 -1.43408 D90 0.65769 -0.00009 0.00096 -0.00052 0.00044 0.65813 D91 2.78946 -0.00006 0.00109 -0.00041 0.00068 2.79014 D92 -1.54289 0.00048 -0.00097 0.00068 -0.00028 -1.54317 D93 0.44223 -0.00030 -0.00092 0.00061 -0.00031 0.44193 D94 2.54645 0.00061 -0.00088 0.00054 -0.00034 2.54611 D95 2.64136 -0.00157 -0.00062 0.00124 0.00061 2.64197 D96 -1.65671 -0.00235 -0.00057 0.00117 0.00059 -1.65611 D97 0.44751 -0.00144 -0.00053 0.00109 0.00056 0.44807 D98 0.50167 0.00009 -0.00076 0.00058 -0.00019 0.50148 D99 2.48679 -0.00069 -0.00071 0.00051 -0.00021 2.48658 D100 -1.69217 0.00022 -0.00067 0.00043 -0.00024 -1.69242 D101 1.41463 -0.00035 0.00013 -0.00013 -0.00000 1.41463 D102 -0.69541 0.00010 0.00020 0.00013 0.00033 -0.69508 D103 -2.82697 0.00006 0.00013 0.00016 0.00029 -2.82668 D104 -0.63672 -0.00020 0.00001 -0.00018 -0.00017 -0.63689 D105 -2.74677 0.00024 0.00008 0.00008 0.00017 -2.74660 D106 1.40486 0.00021 0.00001 0.00011 0.00012 1.40498 D107 -2.73319 -0.00054 0.00001 -0.00003 -0.00002 -2.73321 D108 1.43994 -0.00010 0.00009 0.00023 0.00032 1.44026 D109 -0.69161 -0.00013 0.00001 0.00026 0.00027 -0.69134 D110 0.00151 0.00001 -0.00015 0.00084 0.00069 0.00220 D111 3.10940 0.00007 -0.00034 0.00105 0.00070 3.11011 D112 -3.13183 -0.00023 -0.00051 -0.00188 -0.00240 -3.13423 D113 -0.02395 -0.00017 -0.00070 -0.00168 -0.00238 -0.02633 D114 -0.02990 0.00014 -0.00034 0.00004 -0.00031 -0.03020 D115 -3.12990 0.00003 -0.00010 -0.00023 -0.00033 -3.13023 D116 3.12079 0.00028 -0.00060 0.00004 -0.00056 3.12023 D117 0.02078 0.00017 -0.00036 -0.00023 -0.00058 0.02020 Item Value Threshold Converged? Maximum Force 0.003721 0.002500 NO RMS Force 0.000816 0.001667 YES Maximum Displacement 0.038344 0.010000 NO RMS Displacement 0.008618 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878512 0.000000 3 P 2.766160 5.233826 0.000000 4 O 1.598065 1.662949 4.083972 0.000000 5 O 1.631411 3.721540 1.655803 2.547205 0.000000 6 O 3.920064 1.598772 6.473160 2.431612 4.903133 7 O 1.577851 4.021804 3.241309 2.484935 2.554731 8 O 3.132203 1.607196 5.547005 2.570693 4.330088 9 O 3.302405 5.386002 1.587936 4.639854 2.555746 10 O 4.067046 6.149382 1.587485 5.087519 2.557735 11 O 8.677862 6.248849 11.083667 7.104816 9.440959 12 O 6.201395 4.309618 8.814195 4.764032 7.265736 13 O 1.496712 3.166633 3.176068 2.598072 2.557547 14 O 3.654461 1.470157 5.400995 2.641266 3.920537 15 O 3.074178 5.894379 1.486883 4.507536 2.550000 16 O 8.521965 8.188475 10.999333 8.140899 10.119301 17 N 4.062410 3.999744 6.627199 3.860036 5.690149 18 N 7.540323 5.985349 10.266931 6.365698 8.865258 19 N 5.440380 4.314613 8.188474 4.551451 6.929053 20 N 6.295240 6.022934 8.818044 5.964743 7.911265 21 N 8.886433 7.768051 11.579089 7.978565 10.349836 22 C 5.300178 2.635603 7.788485 3.831349 6.207570 23 C 7.482218 5.564366 10.151242 6.106775 8.632010 24 C 6.252673 3.881926 8.744571 4.704260 7.126012 25 C 7.702305 5.165825 10.204267 6.176321 8.588032 26 C 8.071310 5.743166 10.729788 6.655609 9.177483 27 C 5.242739 4.744801 7.882189 4.756041 6.842076 28 C 6.741353 5.511776 9.477734 5.774352 8.191942 29 C 7.524042 7.018942 10.093822 7.027723 9.112819 30 C 7.679902 6.734101 10.363668 6.890546 9.196498 31 C 8.775251 7.357633 11.489931 7.676136 10.139144 32 H 2.124851 4.859298 2.756055 3.323096 2.598251 33 H 2.681961 2.165239 4.857288 2.662915 3.849761 34 H 4.536032 6.728409 2.145782 5.515615 3.072619 35 H 2.873704 4.823460 2.138952 4.214936 2.625442 36 H 8.646116 6.195207 10.906698 7.051486 9.251733 37 H 3.682348 3.185224 6.301900 3.356089 5.265750 38 H 4.384947 4.747298 6.713649 4.516569 6.002904 39 H 4.792203 3.496573 7.544929 3.719071 6.184036 40 H 5.575167 2.745226 7.837405 4.127282 6.250302 41 H 5.640787 3.036008 8.214580 4.333965 6.716327 42 H 8.198193 6.376468 10.796410 6.792987 9.263019 43 H 6.270218 4.044958 8.576654 4.676451 6.930197 44 H 7.917964 5.186934 10.349244 6.425425 8.746439 45 H 9.160120 6.821328 11.818174 7.741039 10.260931 46 H 7.821922 5.478060 10.514747 6.510322 9.019606 47 H 9.643363 8.099181 12.341839 8.460198 10.941752 6 7 8 9 10 6 O 0.000000 7 O 4.604847 0.000000 8 O 2.514753 4.232553 0.000000 9 O 6.827677 4.167980 5.370390 0.000000 10 O 7.390252 4.564044 6.714154 2.456687 0.000000 11 O 4.844720 9.107374 7.022711 11.546031 11.738345 12 O 2.713398 6.360853 4.885235 9.358350 9.733525 13 O 4.419772 2.651408 2.703647 2.969622 4.594750 14 O 2.630107 5.005602 2.635711 5.415432 5.997274 15 O 6.920620 2.794059 6.080839 2.658901 2.630395 16 O 7.351717 7.992031 7.441813 11.289803 12.456293 17 N 3.837695 3.992391 3.125088 6.792839 8.078106 18 N 4.526432 7.447116 6.015977 10.736489 11.389554 19 N 3.282291 5.400545 3.964759 8.525262 9.461293 20 N 5.397445 5.927870 5.213178 9.050767 10.278052 21 N 6.468124 8.545385 7.483959 12.022287 12.842184 22 C 1.452428 6.051587 3.298921 8.021565 8.630029 23 C 3.994910 7.574335 5.908182 10.645472 11.123978 24 C 2.398899 6.730453 4.668734 9.179285 9.526269 25 C 3.787331 8.226109 5.755473 10.540886 10.974085 26 C 4.292908 8.425829 5.996061 11.045343 11.666960 27 C 4.116843 5.052700 4.035204 8.133141 9.287765 28 C 4.265886 6.585944 5.269347 9.878475 10.718286 29 C 6.139067 7.094461 6.345699 10.400607 11.514709 30 C 5.586274 7.357388 6.314132 10.748770 11.681669 31 C 5.917750 8.550756 7.297351 11.977809 12.649312 32 H 5.557457 0.991064 5.030188 3.817134 4.077105 33 H 3.346897 3.883490 0.990087 4.527391 6.097913 34 H 7.842342 4.740411 7.374295 3.290281 0.972482 35 H 6.271746 3.869623 4.583161 0.982361 3.305233 36 H 4.912019 9.154398 7.139254 11.387907 11.440359 37 H 3.218763 4.008675 2.142901 6.336689 7.700440 38 H 4.782689 4.220752 3.689893 6.768764 8.238619 39 H 2.347387 4.855109 3.465190 7.956664 8.729316 40 H 2.092898 6.527772 3.585561 7.984919 8.528505 41 H 2.070657 6.397391 3.140296 8.296048 9.180340 42 H 4.779284 8.186414 6.870879 11.402312 11.695842 43 H 2.695176 6.728780 5.139837 9.136790 9.204644 44 H 4.040580 8.627043 5.698084 10.540673 11.084164 45 H 5.376741 9.483502 7.051934 12.134602 12.742467 46 H 4.179700 8.255466 5.454884 10.692894 11.537073 47 H 6.590475 9.433542 8.157816 12.869841 13.438065 11 12 13 14 15 11 O 0.000000 12 O 3.112765 0.000000 13 O 9.260566 6.818577 0.000000 14 O 6.517851 5.210691 3.882007 0.000000 15 O 11.524850 8.995943 3.585870 6.365510 0.000000 16 O 8.901121 6.418845 8.472499 9.600067 10.490136 17 N 7.678287 4.774308 3.887684 5.430317 6.432230 18 N 4.342892 2.334008 7.934150 7.099415 10.220520 19 N 5.705854 2.847532 5.630974 5.668613 8.111758 20 N 7.977038 5.170200 6.192004 7.452642 8.434091 21 N 6.398275 4.544456 9.141969 9.016967 11.307878 22 C 3.746914 2.422804 5.633589 3.170350 8.326699 23 C 2.919128 1.428483 7.985386 6.459045 10.274828 24 C 2.461682 1.434100 6.812829 4.421295 9.159213 25 C 1.419863 2.387552 8.129151 5.543009 10.660226 26 C 2.367571 2.352509 8.394576 6.412648 11.025503 27 C 7.093107 4.204470 5.219787 6.176155 7.648859 28 C 5.404760 2.850789 7.001396 6.787551 9.345617 29 C 7.841597 5.262359 7.530889 8.421845 9.687318 30 C 6.526221 4.164639 7.851979 8.058792 10.085143 31 C 5.167811 3.647183 9.143820 8.491045 11.341197 32 H 10.062446 7.336514 3.011408 5.708860 1.946964 33 H 7.984471 5.769204 1.868733 3.000288 5.401367 34 H 12.071860 10.032353 5.247323 6.651074 2.692764 35 H 11.054648 8.805165 2.166005 4.993335 2.986326 36 H 0.970271 3.592421 9.288900 6.268469 11.434801 37 H 7.323943 4.608408 3.368112 4.560814 6.335172 38 H 8.666613 5.772533 3.979493 6.127132 6.401615 39 H 5.230610 2.253089 5.156955 4.831107 7.566578 40 H 3.955313 3.367709 5.868931 2.726719 8.553379 41 H 4.127154 2.762121 5.720425 3.696900 8.711000 42 H 2.785398 2.074730 8.831878 7.205397 10.881294 43 H 2.560425 2.055234 7.018615 4.383567 9.031656 44 H 2.087091 3.292798 8.201745 5.350203 10.930731 45 H 2.499140 3.300478 9.476083 7.435646 12.103275 46 H 3.314148 2.784566 7.956565 6.204711 10.823008 47 H 4.982049 4.093169 10.075194 9.139967 12.224354 16 17 18 19 20 16 O 0.000000 17 N 4.624599 0.000000 18 N 4.599962 4.804345 0.000000 19 N 4.087943 2.328707 2.488825 0.000000 20 N 2.299221 2.327921 4.090350 2.392639 0.000000 21 N 3.061776 5.461918 2.253714 3.579071 3.764633 22 C 7.645310 4.722388 4.239756 3.634204 5.911923 23 C 6.020909 5.432340 1.450339 3.180067 5.243790 24 C 7.610893 5.439390 3.527243 3.806489 6.197228 25 C 8.030283 6.499290 3.691851 4.628044 6.916074 26 C 6.806083 6.068488 2.531004 3.941437 5.998281 27 C 3.475196 1.386623 3.665660 1.394507 1.293571 28 C 3.598413 3.566834 1.374877 1.377518 2.731197 29 C 1.219028 3.648672 3.607391 2.869783 1.418086 30 C 2.385361 4.102873 2.215069 2.427040 2.420761 31 C 4.270199 5.745606 1.396120 3.551117 4.494550 32 H 8.681343 4.790294 8.397550 6.336638 6.670217 33 H 7.822684 3.313278 6.842357 4.638356 5.543894 34 H 12.727360 8.496713 11.681051 9.825648 10.614564 35 H 10.505455 5.994304 10.068878 7.794467 8.254936 36 H 9.688041 8.100943 5.153283 6.283322 8.621587 37 H 5.414092 1.015585 4.978944 2.533918 3.134749 38 H 4.607860 1.014033 5.625599 3.203171 2.417947 39 H 5.046031 2.523908 2.784588 1.014650 3.262878 40 H 8.701505 5.577826 5.263645 4.699301 6.924559 41 H 7.081379 4.376526 3.993645 3.264566 5.393508 42 H 6.576209 6.333793 2.062061 4.090830 6.031403 43 H 8.429310 6.079133 4.320915 4.605892 6.984187 44 H 8.633440 6.858116 4.535258 5.187166 7.424682 45 H 7.215183 7.024635 3.034679 4.833494 6.710189 46 H 6.361771 5.532320 2.664303 3.553903 5.462882 47 H 5.190528 6.786513 2.159555 4.543285 5.573353 21 22 23 24 25 21 N 0.000000 22 C 6.334327 0.000000 23 C 3.635899 3.422559 0.000000 24 C 5.771633 1.523893 2.351843 0.000000 25 C 5.829242 2.550381 2.373968 1.548615 0.000000 26 C 4.466752 3.244982 1.535806 2.388191 1.528404 27 C 4.086193 4.711287 4.545359 5.112190 5.977317 28 C 2.261168 4.303435 2.558941 4.034943 4.514280 29 C 2.589113 6.436282 4.973682 6.429216 6.922121 30 C 1.384066 5.656738 3.639850 5.381486 5.720091 31 C 1.303620 5.605308 2.529639 4.817441 4.736845 32 H 9.411548 7.004344 8.549813 7.696615 9.200558 33 H 8.178030 4.254651 6.817925 5.605506 6.735395 34 H 13.098414 9.122000 11.426457 9.901052 11.383166 35 H 11.299953 7.437915 10.038650 8.655422 9.976950 36 H 7.273449 3.851530 3.705762 2.680427 1.961950 37 H 5.945136 4.068098 5.377865 5.013410 6.072922 38 H 5.985987 5.673940 6.365116 6.442970 7.468345 39 H 4.317873 2.878679 3.024670 3.093003 4.171830 40 H 7.380701 1.094637 4.322970 2.166294 2.897238 41 H 5.910050 1.095049 3.420453 2.178801 2.748123 42 H 3.923373 4.239042 1.096313 2.921927 2.797600 43 H 6.562184 2.150097 3.086077 1.096742 2.198205 44 H 6.591227 2.621216 3.347340 2.210004 1.100061 45 H 4.621228 4.283594 2.206547 3.350413 2.182462 46 H 4.377733 3.140820 2.169203 2.803675 2.179719 47 H 2.129982 6.135054 2.800990 5.148850 4.827150 26 27 28 29 30 26 C 0.000000 27 C 5.270171 0.000000 28 C 3.474898 2.332092 0.000000 29 C 5.779440 2.376955 2.463375 0.000000 30 C 4.500214 2.719754 1.378522 1.468706 0.000000 31 C 3.399300 4.454239 2.193964 3.579183 2.135207 32 H 9.416330 5.890636 7.510114 7.857265 8.214304 33 H 6.968637 4.454925 5.990611 6.793466 6.939347 34 H 12.068619 9.658095 11.034242 11.809757 11.970332 35 H 10.397295 7.352136 9.162730 9.622459 10.004603 36 H 3.224582 7.652370 6.133651 8.592331 7.322184 37 H 5.810111 2.045657 3.879362 4.379369 4.635286 38 H 6.979195 1.989336 4.316037 3.835117 4.602400 39 H 3.813996 2.096600 2.074410 3.832409 3.303275 40 H 3.916891 5.707280 5.385970 7.496474 6.731507 41 H 3.017482 4.269018 3.920983 5.903294 5.187998 42 H 2.175940 5.417585 3.329890 5.617091 4.218051 43 H 3.288097 5.866797 4.868916 7.248532 6.208015 44 H 2.200034 6.454269 5.215661 7.524984 6.410038 45 H 1.091894 6.122665 4.144896 6.299605 4.948256 46 H 1.094860 4.758752 3.233961 5.337375 4.211837 47 H 3.517616 5.518818 3.223223 4.607915 3.192767 31 32 33 34 35 31 C 0.000000 32 H 9.467167 0.000000 33 H 8.089864 4.547642 0.000000 34 H 12.906702 4.156595 6.801003 0.000000 35 H 11.295269 3.682018 3.683536 4.116319 0.000000 36 H 6.056048 10.081107 8.073089 11.766636 10.959661 37 H 6.063589 4.845518 2.420945 8.207497 5.506158 38 H 6.439939 4.867119 3.646358 8.663530 5.937929 39 H 4.046055 5.829807 4.197203 9.086231 7.286248 40 H 6.605152 7.429869 4.476587 9.069224 7.456041 41 H 5.296094 7.355372 4.129561 9.725887 7.610745 42 H 2.683342 9.139470 7.767328 11.929563 10.850113 43 H 5.564170 7.652018 6.008156 9.516877 8.718815 44 H 5.571438 9.589779 6.675028 11.568853 9.958943 45 H 3.490299 10.472988 8.025341 13.134405 11.482294 46 H 3.554674 9.242530 6.414405 12.003203 9.977917 47 H 1.082511 10.355215 8.991030 13.674637 12.212439 36 37 38 39 40 36 H 0.000000 37 H 7.677543 0.000000 38 H 9.102226 1.696745 0.000000 39 H 5.686566 2.484936 3.519648 0.000000 40 H 3.828246 4.816309 6.484925 3.936423 0.000000 41 H 4.414705 3.695740 5.269543 2.768792 1.789553 42 H 3.570678 6.345230 7.262780 3.908355 5.045780 43 H 2.429397 5.659686 7.088344 3.777088 2.443713 44 H 2.345473 6.298870 7.790281 4.743747 2.625413 45 H 3.440116 6.813725 7.901898 4.815548 4.854893 46 H 4.080509 5.220992 6.379847 3.578454 3.842554 47 H 5.897980 7.060224 7.507225 4.927984 7.062190 41 42 43 44 45 41 H 0.000000 42 H 4.396924 0.000000 43 H 3.072169 3.351531 0.000000 44 H 2.667717 3.862045 2.810419 0.000000 45 H 4.033448 2.437307 4.119689 2.709457 0.000000 46 H 2.553879 3.058224 3.852623 2.448779 1.780465 47 H 5.897266 2.580315 5.808654 5.690214 3.304508 46 47 46 H 0.000000 47 H 3.895614 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.105900 0.363008 -0.177358 2 15 0 -1.141296 -1.484704 0.828683 3 15 0 -5.848483 0.350713 -0.537541 4 8 0 -1.891989 -0.652273 -0.399697 5 8 0 -4.425108 -0.491830 -0.613758 6 8 0 0.302863 -1.545660 0.145483 7 8 0 -2.893502 1.425391 -1.324460 8 8 0 -0.959969 -0.378466 1.980393 9 8 0 -6.185954 0.393130 1.013541 10 8 0 -6.935589 -0.678263 -1.066237 11 8 0 4.265195 -4.177601 -0.773278 12 8 0 2.766346 -1.457968 -0.988576 13 8 0 -3.257798 0.835456 1.234686 14 8 0 -1.783675 -2.755548 1.194288 15 8 0 -5.680374 1.622540 -1.289217 16 8 0 4.238533 4.662719 0.264987 17 7 0 0.353281 2.225201 0.856798 18 7 0 4.415905 0.161336 -0.665466 19 7 0 2.273440 1.078527 0.207950 20 7 0 2.330425 3.432959 0.629994 21 7 0 5.600369 2.078656 -0.652888 22 6 0 1.330636 -2.393046 0.724418 23 6 0 4.170291 -1.260302 -0.814138 24 6 0 2.351221 -2.683113 -0.369436 25 6 0 3.635444 -3.344522 0.188702 26 6 0 4.548050 -2.135168 0.390274 27 6 0 1.707921 2.300585 0.570458 28 6 0 3.588951 1.153284 -0.193793 29 6 0 3.684547 3.577274 0.234399 30 6 0 4.319940 2.322015 -0.187146 31 6 0 5.625688 0.805401 -0.931464 32 1 0 -3.764200 1.835920 -1.560167 33 1 0 -1.816363 0.085624 2.157822 34 1 0 -7.170054 -0.506925 -1.994348 35 1 0 -5.397720 0.673816 1.528260 36 1 0 3.684472 -4.931001 -0.964525 37 1 0 0.056849 1.412839 1.389346 38 1 0 0.013114 3.102059 1.235835 39 1 0 1.686053 0.328964 -0.142259 40 1 0 0.881255 -3.322783 1.087565 41 1 0 1.781942 -1.851011 1.562066 42 1 0 4.706662 -1.592157 -1.710844 43 1 0 1.884974 -3.308402 -1.140455 44 1 0 3.444166 -3.891071 1.124026 45 1 0 5.601766 -2.421240 0.399103 46 1 0 4.313073 -1.610201 1.321893 47 1 0 6.467286 0.256082 -1.333698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2075081 0.0642296 0.0527223 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4108.3690087136 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66979294 A.U. after 10 cycles Convg = 0.5312D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003451273 RMS 0.000793839 Step number 63 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 5.59D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00241 0.00413 0.00505 0.00655 0.00722 Eigenvalues --- 0.00852 0.01129 0.01219 0.01282 0.01714 Eigenvalues --- 0.01886 0.02072 0.02262 0.02329 0.02376 Eigenvalues --- 0.02688 0.02793 0.02936 0.03090 0.03149 Eigenvalues --- 0.03493 0.03553 0.03787 0.04347 0.04777 Eigenvalues --- 0.04931 0.05040 0.05210 0.05446 0.05598 Eigenvalues --- 0.05640 0.05835 0.05956 0.06053 0.06483 Eigenvalues --- 0.06869 0.07343 0.07557 0.07677 0.08613 Eigenvalues --- 0.09475 0.11380 0.11658 0.11727 0.12104 Eigenvalues --- 0.13831 0.14312 0.14541 0.14743 0.15076 Eigenvalues --- 0.15330 0.15621 0.15932 0.15983 0.16024 Eigenvalues --- 0.16279 0.16395 0.16494 0.16810 0.16904 Eigenvalues --- 0.17502 0.17904 0.18327 0.18683 0.20152 Eigenvalues --- 0.20701 0.20932 0.21470 0.22096 0.23019 Eigenvalues --- 0.23746 0.24050 0.24454 0.24523 0.24843 Eigenvalues --- 0.25000 0.25011 0.25257 0.25752 0.26095 Eigenvalues --- 0.27607 0.27696 0.28410 0.29918 0.33375 Eigenvalues --- 0.33904 0.34070 0.34272 0.34314 0.34383 Eigenvalues --- 0.34415 0.34494 0.37236 0.38547 0.39598 Eigenvalues --- 0.40505 0.41702 0.43574 0.44192 0.45075 Eigenvalues --- 0.46952 0.48214 0.51070 0.51556 0.52955 Eigenvalues --- 0.55193 0.55842 0.57084 0.59892 0.61190 Eigenvalues --- 0.61321 0.61671 0.63839 0.64979 0.66962 Eigenvalues --- 0.74258 0.75876 0.77036 0.78867 0.79268 Eigenvalues --- 0.84331 0.88992 0.91884 0.95435 0.95736 Eigenvalues --- 0.98152 0.98382 0.99882 1.00009 1.01983 Eigenvalues --- 1.03200 1.16594 1.23921 2.45125 16.43461 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.267 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.26750 -1.64813 0.30284 0.07778 Cosine: 0.920 > 0.710 Length: 1.207 GDIIS step was calculated using 4 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.01432000 RMS(Int)= 0.00005090 Iteration 2 RMS(Cart)= 0.00046598 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01990 -0.00017 -0.00039 -0.00013 -0.00051 3.01939 R2 3.08292 0.00017 0.00060 -0.00045 0.00015 3.08307 R3 2.98171 0.00016 0.00060 0.00000 0.00061 2.98231 R4 2.82838 0.00024 0.00057 0.00023 0.00080 2.82918 R5 3.14252 -0.00003 -0.00082 -0.00008 -0.00090 3.14162 R6 3.02124 0.00086 -0.00019 -0.00009 -0.00028 3.02096 R7 3.03716 -0.00041 -0.00034 -0.00038 -0.00072 3.03644 R8 2.77819 0.00005 0.00002 -0.00000 0.00002 2.77821 R9 3.12902 0.00082 0.00092 0.00089 0.00181 3.13083 R10 3.00076 -0.00066 -0.00106 -0.00035 -0.00141 2.99936 R11 2.99991 0.00006 -0.00009 -0.00018 -0.00027 2.99964 R12 2.80980 0.00009 0.00018 -0.00008 0.00010 2.80990 R13 2.74469 -0.00037 -0.00116 -0.00052 -0.00167 2.74302 R14 1.87284 0.00027 0.00072 -0.00013 0.00058 1.87342 R15 1.87099 0.00025 -0.00010 0.00049 0.00039 1.87138 R16 1.85639 0.00014 0.00082 -0.00005 0.00078 1.85717 R17 1.83772 0.00020 -0.00013 0.00009 -0.00003 1.83769 R18 2.68315 -0.00003 0.00004 0.00001 0.00006 2.68321 R19 1.83355 -0.00001 -0.00002 0.00000 -0.00002 1.83353 R20 2.69944 0.00127 -0.00048 -0.00033 -0.00081 2.69863 R21 2.71006 0.00124 -0.00016 0.00014 -0.00003 2.71003 R22 2.30363 -0.00010 -0.00025 -0.00006 -0.00032 2.30331 R23 2.62034 -0.00203 0.00514 -0.00093 0.00421 2.62455 R24 1.91918 -0.00054 0.00044 -0.00034 0.00010 1.91928 R25 1.91625 -0.00063 0.00013 -0.00043 -0.00029 1.91595 R26 2.74074 0.00067 0.00020 0.00034 0.00053 2.74128 R27 2.59814 0.00029 0.00022 -0.00007 0.00016 2.59830 R28 2.63828 0.00016 -0.00045 -0.00004 -0.00049 2.63780 R29 2.63524 0.00024 -0.00147 0.00039 -0.00108 2.63415 R30 2.60313 -0.00031 0.00006 0.00025 0.00031 2.60344 R31 1.91741 -0.00004 0.00016 0.00012 0.00028 1.91769 R32 2.44450 -0.00012 -0.00092 0.00023 -0.00069 2.44381 R33 2.67979 -0.00017 0.00171 0.00028 0.00199 2.68179 R34 2.61551 -0.00043 -0.00010 -0.00001 -0.00012 2.61539 R35 2.46348 -0.00058 0.00006 0.00002 0.00008 2.46357 R36 2.87974 0.00092 0.00065 -0.00013 0.00052 2.88026 R37 2.06856 0.00004 -0.00008 -0.00000 -0.00009 2.06848 R38 2.06934 0.00004 0.00012 0.00004 0.00016 2.06951 R39 2.90225 -0.00006 0.00005 0.00012 0.00016 2.90242 R40 2.07173 0.00001 0.00010 -0.00005 0.00005 2.07178 R41 2.92646 -0.00012 -0.00012 -0.00039 -0.00052 2.92594 R42 2.07254 0.00001 -0.00002 -0.00000 -0.00002 2.07252 R43 2.88826 -0.00081 0.00028 -0.00001 0.00027 2.88854 R44 2.07881 0.00001 -0.00001 0.00002 0.00002 2.07883 R45 2.06338 0.00000 -0.00002 0.00002 -0.00001 2.06337 R46 2.06899 -0.00002 0.00001 -0.00004 -0.00003 2.06895 R47 2.60503 0.00056 0.00026 -0.00004 0.00022 2.60525 R48 2.77545 -0.00013 -0.00031 0.00002 -0.00029 2.77516 R49 2.04565 0.00004 0.00003 0.00005 0.00008 2.04573 A1 1.81742 0.00011 0.00014 0.00053 0.00066 1.81808 A2 1.79709 -0.00008 -0.00004 -0.00068 -0.00072 1.79637 A3 1.99204 -0.00091 -0.00040 0.00001 -0.00039 1.99165 A4 1.84127 0.00048 0.00063 0.00019 0.00082 1.84208 A5 1.91314 -0.00028 -0.00015 -0.00006 -0.00021 1.91293 A6 2.07945 0.00071 -0.00008 0.00008 0.00000 2.07945 A7 1.68222 0.00243 0.00022 -0.00077 -0.00055 1.68167 A8 1.80875 0.00006 -0.00113 0.00018 -0.00095 1.80780 A9 2.00332 -0.00123 0.00083 0.00028 0.00111 2.00443 A10 1.80344 0.00053 -0.00046 0.00033 -0.00013 1.80331 A11 2.05783 -0.00153 -0.00080 -0.00037 -0.00117 2.05665 A12 2.05565 0.00030 0.00106 0.00023 0.00129 2.05694 A13 1.81444 -0.00014 -0.00032 -0.00018 -0.00051 1.81394 A14 1.81679 -0.00004 -0.00078 0.00042 -0.00036 1.81643 A15 1.89103 0.00028 0.00052 -0.00051 0.00000 1.89103 A16 1.76918 -0.00002 0.00079 -0.00045 0.00034 1.76952 A17 2.08861 -0.00004 -0.00057 0.00073 0.00016 2.08877 A18 2.05273 -0.00007 0.00022 -0.00002 0.00021 2.05294 A19 2.16296 0.00187 0.00102 -0.00069 0.00033 2.16329 A20 2.00004 0.00103 -0.00044 0.00008 -0.00036 1.99968 A21 2.08415 -0.00218 0.00291 0.00132 0.00423 2.08838 A22 1.91086 0.00011 -0.00078 0.00040 -0.00039 1.91047 A23 1.93207 -0.00000 0.00115 0.00001 0.00116 1.93322 A24 1.92720 0.00009 -0.00053 0.00022 -0.00032 1.92688 A25 1.94846 -0.00009 0.00050 -0.00044 0.00005 1.94851 A26 1.90040 0.00000 -0.00000 -0.00002 -0.00002 1.90038 A27 1.92835 -0.00031 0.00017 0.00031 0.00047 1.92883 A28 2.02297 -0.00017 -0.00280 0.00123 -0.00151 2.02146 A29 1.93681 -0.00014 -0.00177 0.00013 -0.00158 1.93523 A30 1.97988 0.00021 0.00073 0.00069 0.00150 1.98137 A31 2.26596 0.00303 0.00049 0.00049 0.00094 2.26690 A32 2.18880 -0.00274 -0.00018 -0.00042 -0.00064 2.18816 A33 1.82732 -0.00030 0.00011 0.00007 0.00017 1.82749 A34 1.99933 -0.00023 -0.00029 -0.00014 -0.00043 1.99890 A35 2.09710 0.00019 -0.00044 -0.00057 -0.00101 2.09609 A36 2.08550 0.00010 -0.00000 0.00009 0.00008 2.08558 A37 2.13621 -0.00033 -0.00082 -0.00023 -0.00105 2.13517 A38 1.83549 -0.00016 -0.00007 -0.00010 -0.00017 1.83531 A39 1.87428 0.00345 0.00026 -0.00037 -0.00011 1.87417 A40 1.91481 -0.00177 0.00054 0.00039 0.00093 1.91574 A41 1.88362 -0.00039 -0.00065 -0.00006 -0.00071 1.88291 A42 1.92986 -0.00215 0.00085 -0.00003 0.00082 1.93068 A43 1.94688 0.00056 -0.00061 0.00008 -0.00053 1.94635 A44 1.91330 0.00034 -0.00040 0.00000 -0.00040 1.91290 A45 1.89083 0.00229 -0.00020 0.00027 0.00008 1.89090 A46 1.83245 0.00000 -0.00002 0.00031 0.00029 1.83275 A47 1.91673 -0.00082 0.00023 -0.00016 0.00006 1.91680 A48 2.02231 -0.00150 0.00051 -0.00062 -0.00011 2.02220 A49 1.87308 -0.00060 0.00014 -0.00021 -0.00007 1.87301 A50 1.92694 0.00067 -0.00066 0.00042 -0.00024 1.92670 A51 1.91893 0.00212 -0.00072 -0.00029 -0.00101 1.91792 A52 1.85503 -0.00058 -0.00009 -0.00015 -0.00024 1.85478 A53 1.88243 -0.00003 -0.00001 -0.00018 -0.00019 1.88223 A54 1.95840 -0.00057 0.00027 0.00010 0.00037 1.95877 A55 1.90544 -0.00096 0.00042 0.00010 0.00052 1.90596 A56 1.94165 0.00011 0.00009 0.00039 0.00048 1.94213 A57 1.95435 -0.00019 0.00014 -0.00016 -0.00001 1.95433 A58 1.86375 -0.00105 -0.00009 0.00008 -0.00000 1.86374 A59 1.94085 0.00022 0.00007 0.00006 0.00013 1.94098 A60 1.77700 0.00099 0.00002 -0.00017 -0.00015 1.77685 A61 1.95459 -0.00036 -0.00016 0.00012 -0.00004 1.95455 A62 1.96580 0.00040 0.00001 0.00004 0.00005 1.96585 A63 1.77260 -0.00011 -0.00025 0.00027 0.00002 1.77263 A64 1.97464 -0.00002 -0.00015 0.00007 -0.00007 1.97457 A65 1.91917 0.00009 0.00039 -0.00019 0.00020 1.91937 A66 1.94978 -0.00061 -0.00011 -0.00012 -0.00023 1.94955 A67 1.94278 0.00069 0.00010 0.00005 0.00015 1.94293 A68 1.90271 -0.00002 0.00002 -0.00007 -0.00005 1.90267 A69 1.98473 -0.00021 -0.00062 0.00014 -0.00048 1.98425 A70 2.10391 -0.00044 -0.00077 -0.00034 -0.00111 2.10280 A71 2.19437 0.00065 0.00138 0.00020 0.00158 2.19595 A72 2.25919 0.00075 0.00052 0.00015 0.00066 2.25985 A73 1.86962 -0.00031 -0.00025 -0.00009 -0.00034 1.86928 A74 2.15436 -0.00044 -0.00025 -0.00005 -0.00031 2.15406 A75 2.11480 0.00011 -0.00021 -0.00000 -0.00022 2.11458 A76 2.17926 0.00006 0.00055 -0.00001 0.00053 2.17980 A77 1.98909 -0.00017 -0.00033 0.00001 -0.00032 1.98877 A78 1.91758 0.00026 0.00007 0.00011 0.00018 1.91776 A79 2.27455 -0.00079 -0.00034 -0.00031 -0.00065 2.27390 A80 2.09045 0.00053 0.00028 0.00022 0.00050 2.09095 A81 1.97473 0.00051 0.00013 0.00000 0.00014 1.97486 A82 2.10643 -0.00026 0.00019 -0.00005 0.00014 2.10656 A83 2.20202 -0.00025 -0.00031 0.00004 -0.00027 2.20175 D1 -1.77614 -0.00042 -0.00158 0.00159 0.00001 -1.77613 D2 2.58859 -0.00095 -0.00230 0.00145 -0.00084 2.58775 D3 0.30919 -0.00119 -0.00189 0.00187 -0.00002 0.30917 D4 -3.10160 -0.00067 -0.00212 -0.00050 -0.00262 -3.10422 D5 -1.21573 -0.00055 -0.00188 -0.00098 -0.00286 -1.21859 D6 1.04350 0.00049 -0.00165 -0.00079 -0.00244 1.04106 D7 2.68012 0.00038 0.00304 0.00331 0.00635 2.68647 D8 0.77958 0.00013 0.00269 0.00292 0.00561 0.78519 D9 -1.37774 -0.00040 0.00241 0.00279 0.00520 -1.37254 D10 -2.60279 -0.00197 0.00237 -0.00154 0.00083 -2.60197 D11 -0.76290 -0.00071 0.00174 -0.00138 0.00037 -0.76254 D12 1.50267 -0.00114 0.00280 -0.00073 0.00207 1.50474 D13 -2.95904 0.00098 0.01427 0.00812 0.02239 -2.93665 D14 1.47969 0.00015 0.01547 0.00808 0.02355 1.50324 D15 -0.82193 0.00046 0.01506 0.00776 0.02282 -0.79911 D16 0.88453 -0.00147 -0.00440 -0.00529 -0.00969 0.87485 D17 2.63129 0.00129 -0.00462 -0.00596 -0.01057 2.62072 D18 -1.34900 -0.00009 -0.00530 -0.00599 -0.01129 -1.36029 D19 -1.33770 -0.00020 -0.00059 -0.00041 -0.00100 -1.33870 D20 3.09942 -0.00012 -0.00108 0.00000 -0.00108 3.09834 D21 0.90160 -0.00017 -0.00117 0.00005 -0.00112 0.90048 D22 0.84387 0.00008 0.00284 -0.00217 0.00068 0.84454 D23 2.72557 -0.00001 0.00217 -0.00192 0.00025 2.72583 D24 -1.26784 -0.00015 0.00279 -0.00180 0.00098 -1.26686 D25 -1.75280 -0.00025 -0.00032 0.00216 0.00184 -1.75096 D26 2.65051 -0.00009 -0.00000 0.00238 0.00238 2.65289 D27 0.33883 0.00004 -0.00011 0.00181 0.00170 0.34053 D28 2.76221 -0.00317 -0.01216 -0.01082 -0.02298 2.73923 D29 0.66396 -0.00162 -0.01366 -0.01078 -0.02444 0.63952 D30 -1.41987 -0.00080 -0.01310 -0.01097 -0.02407 -1.44394 D31 -1.15194 0.00029 -0.00183 -0.00088 -0.00271 -1.15465 D32 -3.08280 -0.00022 -0.00187 -0.00065 -0.00253 -3.08533 D33 1.04947 -0.00016 -0.00187 -0.00080 -0.00267 1.04680 D34 -2.53796 0.00008 -0.00100 0.00391 0.00292 -2.53504 D35 -0.36719 -0.00044 -0.00051 0.00351 0.00300 -0.36419 D36 1.70450 -0.00006 -0.00118 0.00410 0.00292 1.70741 D37 2.07425 0.00080 0.00025 -0.00372 -0.00347 2.07078 D38 -0.04918 0.00064 0.00039 -0.00359 -0.00320 -0.05237 D39 -2.13295 0.00083 0.00034 -0.00387 -0.00353 -2.13648 D40 0.71464 -0.00003 -0.00369 0.00029 -0.00337 0.71128 D41 -2.44559 0.00004 -0.00461 0.00054 -0.00404 -2.44963 D42 3.00594 -0.00002 -0.00671 0.00258 -0.00416 3.00178 D43 -0.15430 0.00005 -0.00763 0.00282 -0.00483 -0.15913 D44 0.46696 0.00092 -0.00931 -0.00266 -0.01197 0.45499 D45 -1.58587 0.00021 -0.00947 -0.00287 -0.01233 -1.59821 D46 2.53560 0.00085 -0.00907 -0.00282 -0.01189 2.52371 D47 -2.73291 0.00066 0.00145 0.00088 0.00233 -2.73058 D48 1.49744 -0.00005 0.00129 0.00068 0.00197 1.49941 D49 -0.66427 0.00059 0.00169 0.00073 0.00241 -0.66186 D50 -0.06147 0.00001 0.01147 0.00401 0.01549 -0.04598 D51 3.08570 -0.00028 0.00753 0.00279 0.01034 3.09603 D52 3.12921 0.00032 0.00242 0.00104 0.00347 3.13268 D53 -0.00680 0.00003 -0.00152 -0.00018 -0.00169 -0.00849 D54 -3.08553 0.00001 -0.00691 -0.00243 -0.00932 -3.09485 D55 0.06164 0.00007 -0.00714 -0.00273 -0.00986 0.05178 D56 0.00981 -0.00008 0.00165 0.00040 0.00205 0.01186 D57 -3.12621 -0.00002 0.00142 0.00010 0.00151 -3.12470 D58 3.04654 0.00017 -0.00256 0.00091 -0.00164 3.04490 D59 -0.07527 0.00011 -0.00156 0.00066 -0.00089 -0.07616 D60 0.37547 0.00002 -0.00096 0.00222 0.00125 0.37672 D61 -2.74635 -0.00004 0.00004 0.00197 0.00201 -2.74434 D62 -3.08651 -0.00035 -0.00109 -0.00158 -0.00267 -3.08918 D63 0.04869 -0.00002 0.00342 -0.00018 0.00324 0.05194 D64 -0.41207 -0.00018 -0.00280 -0.00306 -0.00586 -0.41793 D65 2.72314 0.00016 0.00171 -0.00166 0.00004 2.72318 D66 -3.04386 -0.00014 -0.00028 -0.00067 -0.00095 -3.04482 D67 0.07670 -0.00008 -0.00135 -0.00040 -0.00174 0.07496 D68 3.10585 0.00010 0.00214 -0.00031 0.00183 3.10768 D69 -0.04422 -0.00006 0.00228 -0.00033 0.00194 -0.04228 D70 0.00371 -0.00007 0.00002 0.00032 0.00034 0.00405 D71 -3.09952 -0.00020 -0.00010 -0.00047 -0.00056 -3.10009 D72 -0.00840 0.00009 -0.00104 -0.00045 -0.00149 -0.00988 D73 3.12726 0.00003 -0.00079 -0.00012 -0.00091 3.12635 D74 0.88568 0.00173 -0.00604 -0.00301 -0.00906 0.87662 D75 2.94620 0.00204 -0.00646 -0.00333 -0.00979 2.93641 D76 -1.17614 0.00110 -0.00586 -0.00268 -0.00854 -1.18468 D77 2.97436 0.00046 -0.00473 -0.00279 -0.00753 2.96683 D78 -1.24831 0.00077 -0.00516 -0.00311 -0.00826 -1.25657 D79 0.91254 -0.00018 -0.00455 -0.00246 -0.00701 0.90553 D80 -1.17484 -0.00023 -0.00507 -0.00276 -0.00783 -1.18267 D81 0.88568 0.00007 -0.00549 -0.00307 -0.00856 0.87712 D82 3.04652 -0.00087 -0.00488 -0.00243 -0.00731 3.03921 D83 0.63071 0.00012 0.00030 -0.00195 -0.00166 0.62906 D84 2.72293 -0.00069 -0.00006 -0.00190 -0.00196 2.72097 D85 -1.42825 -0.00066 0.00015 -0.00207 -0.00192 -1.43018 D86 2.71568 0.00212 0.00033 -0.00175 -0.00142 2.71426 D87 -1.47529 0.00131 -0.00002 -0.00170 -0.00172 -1.47701 D88 0.65672 0.00134 0.00019 -0.00187 -0.00168 0.65503 D89 -1.43408 0.00074 0.00037 -0.00216 -0.00178 -1.43586 D90 0.65813 -0.00007 0.00002 -0.00210 -0.00208 0.65605 D91 2.79014 -0.00003 0.00023 -0.00228 -0.00205 2.78809 D92 -1.54317 0.00041 -0.00012 0.00222 0.00211 -1.54107 D93 0.44193 -0.00034 -0.00015 0.00217 0.00202 0.44395 D94 2.54611 0.00054 -0.00020 0.00217 0.00197 2.54808 D95 2.64197 -0.00148 0.00067 0.00262 0.00329 2.64526 D96 -1.65611 -0.00223 0.00064 0.00256 0.00320 -1.65291 D97 0.44807 -0.00135 0.00059 0.00256 0.00315 0.45122 D98 0.50148 0.00009 -0.00014 0.00212 0.00199 0.50347 D99 2.48658 -0.00066 -0.00017 0.00207 0.00190 2.48848 D100 -1.69242 0.00023 -0.00022 0.00207 0.00185 -1.69057 D101 1.41463 -0.00030 0.00007 -0.00037 -0.00030 1.41433 D102 -0.69508 0.00008 0.00044 -0.00055 -0.00012 -0.69520 D103 -2.82668 0.00005 0.00042 -0.00042 0.00000 -2.82668 D104 -0.63689 -0.00012 -0.00007 -0.00015 -0.00022 -0.63710 D105 -2.74660 0.00026 0.00030 -0.00034 -0.00003 -2.74663 D106 1.40498 0.00022 0.00029 -0.00020 0.00008 1.40507 D107 -2.73321 -0.00049 0.00010 -0.00021 -0.00011 -2.73332 D108 1.44026 -0.00010 0.00047 -0.00039 0.00008 1.44034 D109 -0.69134 -0.00014 0.00045 -0.00026 0.00020 -0.69114 D110 0.00220 0.00002 0.00099 -0.00008 0.00091 0.00311 D111 3.11011 0.00010 0.00108 0.00060 0.00167 3.11178 D112 -3.13423 -0.00025 -0.00266 -0.00121 -0.00387 -3.13810 D113 -0.02633 -0.00017 -0.00257 -0.00053 -0.00310 -0.02943 D114 -0.03020 0.00016 -0.00008 0.00159 0.00151 -0.02869 D115 -3.13023 0.00003 -0.00020 0.00075 0.00054 -3.12969 D116 3.12023 0.00034 -0.00021 0.00162 0.00140 3.12163 D117 0.02020 0.00021 -0.00034 0.00077 0.00043 0.02063 Item Value Threshold Converged? Maximum Force 0.003451 0.002500 NO RMS Force 0.000794 0.001667 YES Maximum Displacement 0.063225 0.010000 NO RMS Displacement 0.014443 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878103 0.000000 3 P 2.766717 5.233890 0.000000 4 O 1.597795 1.662475 4.085073 0.000000 5 O 1.631490 3.721893 1.656761 2.547715 0.000000 6 O 3.918693 1.598621 6.473175 2.430547 4.902985 7 O 1.578172 4.020686 3.244604 2.484263 2.555841 8 O 3.130351 1.606815 5.544494 2.569064 4.328791 9 O 3.302583 5.383351 1.587192 4.638767 2.555425 10 O 4.067167 6.150200 1.587341 5.088547 2.558030 11 O 8.665107 6.246794 11.061784 7.089405 9.416923 12 O 6.189100 4.304009 8.796317 4.747328 7.244637 13 O 1.497137 3.166188 3.174853 2.597871 2.557763 14 O 3.656176 1.470166 5.403724 2.641796 3.923396 15 O 3.074089 5.894247 1.486934 4.508942 2.550843 16 O 8.516701 8.182913 10.996748 8.126208 10.110574 17 N 4.062849 3.993931 6.631667 3.851516 5.690213 18 N 7.531588 5.979073 10.255347 6.349810 8.849133 19 N 5.435360 4.308050 8.184110 4.537763 6.920002 20 N 6.291617 6.017344 8.818043 5.951693 7.905625 21 N 8.877436 7.761508 11.568587 7.961464 10.334090 22 C 5.300860 2.637955 7.787024 3.828336 6.204059 23 C 7.471864 5.559785 10.135765 6.090725 8.612758 24 C 6.242832 3.878502 8.728818 4.691009 7.107667 25 C 7.696831 5.166406 10.193043 6.166021 8.573708 26 C 8.068866 5.743773 10.723585 6.645867 9.166930 27 C 5.240801 4.739421 7.883259 4.744556 6.837957 28 C 6.733274 5.505027 9.468891 5.757962 8.178155 29 C 7.518844 7.013441 10.090780 7.013195 9.103956 30 C 7.672086 6.727573 10.355859 6.874038 9.183297 31 C 8.765348 7.351041 11.476954 7.658965 10.121401 32 H 2.125091 4.858983 2.761111 3.323854 2.601595 33 H 2.675492 2.165836 4.852296 2.657915 3.846519 34 H 4.535162 6.728781 2.145674 5.516045 3.072027 35 H 2.873408 4.819417 2.138358 4.212757 2.624817 36 H 8.632652 6.193848 10.882548 7.037182 9.226337 37 H 3.688498 3.180854 6.312234 3.351876 5.272047 38 H 4.390849 4.743250 6.726031 4.512276 6.009992 39 H 4.784068 3.487659 7.536108 3.703372 6.171137 40 H 5.569526 2.742347 7.828920 4.119621 6.240606 41 H 5.657904 3.049596 8.231134 4.343768 6.729491 42 H 8.182926 6.371130 10.773530 6.774039 9.237230 43 H 6.251132 4.036497 8.548551 4.656983 6.900448 44 H 7.918787 5.191703 10.345839 6.420719 8.739811 45 H 9.157276 6.822286 11.811097 7.730694 10.249293 46 H 7.827418 5.482013 10.519209 6.506370 9.018821 47 H 9.632757 8.092885 12.326835 8.443039 10.922289 6 7 8 9 10 6 O 0.000000 7 O 4.601961 0.000000 8 O 2.514208 4.229918 0.000000 9 O 6.825004 4.171519 5.366202 0.000000 10 O 7.390986 4.565785 6.712696 2.456338 0.000000 11 O 4.845169 9.089654 7.041225 11.530530 11.707456 12 O 2.707143 6.344463 4.899271 9.345801 9.708837 13 O 4.418392 2.652052 2.701506 2.968728 4.594223 14 O 2.629057 5.006534 2.636408 5.415003 6.001108 15 O 6.920600 2.797725 6.077071 2.658419 2.630480 16 O 7.331737 7.975016 7.454725 11.300928 12.448547 17 N 3.820118 3.986515 3.129739 6.803505 8.080466 18 N 4.511323 7.431698 6.030990 10.733150 11.371123 19 N 3.262140 5.388825 3.977475 8.528076 9.452608 20 N 5.377373 5.913713 5.224145 9.061934 10.274288 21 N 6.450337 8.526850 7.498966 12.023304 12.824596 22 C 1.451542 6.049832 3.315118 8.021154 8.625557 23 C 3.985327 7.557886 5.925527 10.637528 11.100970 24 C 2.398320 6.717922 4.683536 9.167037 9.504302 25 C 3.785565 8.215834 5.777172 10.535451 10.955744 26 C 4.284983 8.416993 6.020398 11.047025 11.653631 27 C 4.097078 5.042317 4.046398 8.142855 9.285332 28 C 4.246871 6.569672 5.283899 9.878862 10.703673 29 C 6.119270 7.078246 6.359181 10.409900 11.506631 30 C 5.566837 7.339705 6.328534 10.752214 11.667868 31 C 5.902117 8.532779 7.312563 11.974891 12.628733 32 H 5.555654 0.991372 5.026450 3.821602 4.081353 33 H 3.344803 3.874407 0.990292 4.523247 6.095429 34 H 7.842614 4.740922 7.372168 3.290325 0.972463 35 H 6.267650 3.872789 4.577693 0.982772 3.305179 36 H 4.917150 9.137338 7.156109 11.368574 11.406956 37 H 3.200355 4.009167 2.149041 6.351851 7.709320 38 H 4.766060 4.220391 3.692458 6.788064 8.249414 39 H 2.327729 4.842878 3.474727 7.952760 8.716171 40 H 2.092756 6.520951 3.594340 7.976165 8.517632 41 H 2.069438 6.410270 3.173091 8.315481 9.193392 42 H 4.773097 8.164507 6.886621 11.387520 11.664208 43 H 2.699388 6.709022 5.146961 9.110899 9.169346 44 H 4.040566 8.622991 5.723337 10.542658 11.074619 45 H 5.369218 9.473412 7.077488 12.136735 12.727446 46 H 4.169752 8.254324 5.483394 10.705433 11.535556 47 H 6.577009 9.415309 8.173328 12.864744 13.414649 11 12 13 14 15 11 O 0.000000 12 O 3.111099 0.000000 13 O 9.261381 6.818450 0.000000 14 O 6.505259 5.196562 3.884121 0.000000 15 O 11.504773 8.979848 3.582617 6.368024 0.000000 16 O 8.904342 6.416932 8.484773 9.595201 10.483354 17 N 7.681231 4.774571 3.898865 5.426906 6.434568 18 N 4.343348 2.333956 7.940055 7.087497 10.209128 19 N 5.708177 2.847603 5.639214 5.660215 8.106564 20 N 7.980671 5.169011 6.204043 7.448609 8.430397 21 N 6.400112 4.543095 9.150052 9.007023 11.295690 22 C 3.747994 2.422164 5.640911 3.164512 8.326268 23 C 2.919121 1.428055 7.989456 6.446775 10.260150 24 C 2.461467 1.434086 6.813283 4.407514 9.145722 25 C 1.419894 2.387101 8.136587 5.533960 10.650280 26 C 2.367711 2.352512 8.407169 6.405431 11.019650 27 C 7.095430 4.203349 5.231848 6.171603 7.647577 28 C 5.406644 2.849362 7.008780 6.777722 9.335672 29 C 7.844715 5.260750 7.542683 8.416499 9.680791 30 C 6.528615 4.162915 7.860977 8.050283 10.075130 31 C 5.168470 3.646235 9.150061 8.479241 11.327725 32 H 10.043912 7.319794 3.009811 5.711630 1.951892 33 H 7.999669 5.777673 1.862534 3.006490 5.392447 34 H 12.035661 10.003531 5.245904 6.654528 2.693195 35 H 11.044782 8.796835 2.164503 4.991441 2.985426 36 H 0.970262 3.592196 9.287317 6.255442 11.413345 37 H 7.326672 4.607771 3.384236 4.559642 6.343266 38 H 8.669414 5.772295 3.995550 6.126877 6.411187 39 H 5.231278 2.253754 5.160012 4.818951 7.558455 40 H 3.961052 3.367077 5.868537 2.714893 8.546280 41 H 4.124245 2.764536 5.746492 3.702022 8.727758 42 H 2.786300 2.074425 8.831423 7.191744 10.859275 43 H 2.561148 2.055074 7.008530 4.362703 9.007379 44 H 2.087216 3.292877 8.214924 5.346089 10.928115 45 H 2.499103 3.300016 9.489648 7.428847 12.096271 46 H 3.314325 2.785751 7.977188 6.202172 10.827190 47 H 4.981830 4.092701 10.080627 9.127317 12.209366 16 17 18 19 20 16 O 0.000000 17 N 4.626260 0.000000 18 N 4.599905 4.805999 0.000000 19 N 4.088180 2.329722 2.489433 0.000000 20 N 2.299881 2.328830 4.090974 2.392769 0.000000 21 N 3.061337 5.463376 2.253633 3.579285 3.765018 22 C 7.644090 4.723148 4.235238 3.632094 5.911665 23 C 6.021616 5.434770 1.450622 3.181869 5.245453 24 C 7.611274 5.440421 3.526630 3.806969 6.198086 25 C 8.036343 6.505410 3.691958 4.632373 6.922916 26 C 6.814869 6.077285 2.531229 3.947968 6.008125 27 C 3.475000 1.388852 3.665316 1.393934 1.293207 28 C 3.598696 3.568133 1.374961 1.377681 2.731767 29 C 1.218861 3.650638 3.607392 2.870201 1.419142 30 C 2.385405 4.104251 2.214956 2.427087 2.421259 31 C 4.269861 5.747034 1.395862 3.551386 4.494959 32 H 8.663214 4.784540 8.381798 6.325180 6.655660 33 H 7.834297 3.316821 6.853915 4.648115 5.553630 34 H 12.712594 8.495839 11.657290 9.812735 10.605215 35 H 10.521040 6.006702 10.070009 7.800369 8.269627 36 H 9.690881 8.103509 5.154560 6.285744 8.624794 37 H 5.415541 1.015637 4.978362 2.532848 3.135797 38 H 4.608373 1.013878 5.625992 3.202950 2.417537 39 H 5.046070 2.523371 2.786381 1.014798 3.262223 40 H 8.701515 5.575339 5.261443 4.696687 6.923993 41 H 7.089598 4.391644 3.990938 3.272667 5.405332 42 H 6.572636 6.333506 2.062275 4.090601 6.029237 43 H 8.426608 6.075308 4.321463 4.603785 6.980982 44 H 8.643177 6.867611 4.535248 5.193412 7.435351 45 H 7.226208 7.034418 3.035549 4.840606 6.721737 46 H 6.375336 5.546048 2.664097 3.563931 5.478233 47 H 5.190017 6.788057 2.159441 4.543716 5.573781 21 22 23 24 25 21 N 0.000000 22 C 6.330724 0.000000 23 C 3.636062 3.420315 0.000000 24 C 5.771314 1.524169 2.351868 0.000000 25 C 5.831841 2.550698 2.374167 1.548342 0.000000 26 C 4.470784 3.243138 1.535893 2.387944 1.528548 27 C 4.085377 4.710711 4.546277 5.112558 5.982642 28 C 2.261357 4.300357 2.559837 4.034677 4.517854 29 C 2.588526 6.435146 4.974603 6.429736 6.928040 30 C 1.384003 5.654016 3.640461 5.381376 5.724353 31 C 1.303663 5.600815 2.529247 4.816679 4.737155 32 H 9.392122 7.003243 8.532912 7.683991 9.190255 33 H 8.190313 4.269483 6.831144 5.616298 6.755247 34 H 13.074056 9.115518 11.398146 9.875795 11.360274 35 H 11.306053 7.438900 10.035569 8.646830 9.975956 36 H 7.275488 3.854386 3.706785 2.681453 1.961957 37 H 5.944952 4.068226 5.378994 5.013741 6.078394 38 H 5.986004 5.674590 6.366696 6.443785 7.474280 39 H 4.318823 2.875975 3.026611 3.092647 4.174335 40 H 7.379692 1.094590 4.323487 2.167092 2.902273 41 H 5.910303 1.095136 3.418626 2.178732 2.744664 42 H 3.921073 4.238670 1.096341 2.923391 2.798599 43 H 6.561670 2.150717 3.087263 1.096732 2.198302 44 H 6.595089 2.622282 3.347572 2.209742 1.100070 45 H 4.626961 4.282037 2.206571 3.350069 2.182419 46 H 4.383201 3.138321 2.169409 2.803600 2.179940 47 H 2.129915 6.130301 2.800147 5.148013 4.825596 26 27 28 29 30 26 C 0.000000 27 C 5.277949 0.000000 28 C 3.480942 2.331423 0.000000 29 C 5.788121 2.376896 2.463694 0.000000 30 C 4.506973 2.718907 1.378639 1.468551 0.000000 31 C 3.399752 4.453485 2.193969 3.578769 2.135048 32 H 9.407613 5.880418 7.493675 7.840328 8.196036 33 H 6.991815 4.464575 6.002002 6.805299 6.951234 34 H 12.049945 9.651128 11.014183 11.795234 11.950205 35 H 10.403610 7.364787 9.167314 9.636028 10.012637 36 H 3.224775 7.654566 6.135630 8.595167 7.324504 37 H 5.817513 2.046755 3.878987 4.380800 4.635365 38 H 6.987458 1.990133 4.316107 3.835801 4.602407 39 H 3.818699 2.095611 2.074728 3.832601 3.303545 40 H 3.919904 5.705559 5.384223 7.496287 6.730493 41 H 3.013048 4.280983 3.924909 5.911806 5.192283 42 H 2.175863 5.415451 3.328224 5.613990 4.215390 43 H 3.288644 5.863322 4.867089 7.246019 6.206174 44 H 2.200201 6.462894 5.220954 7.534298 6.416565 45 H 1.091890 6.131437 4.151931 6.310147 4.956732 46 H 1.094842 4.771521 3.243131 5.350888 4.222028 47 H 3.514668 5.518175 3.223301 4.607408 3.192607 31 32 33 34 35 31 C 0.000000 32 H 9.448435 0.000000 33 H 8.101873 4.537281 0.000000 34 H 12.879808 4.159969 6.796931 0.000000 35 H 11.297456 3.685321 3.678076 4.116336 0.000000 36 H 6.057355 10.063062 8.086359 11.728564 10.945902 37 H 6.062996 4.846540 2.429720 8.213602 5.522420 38 H 6.440014 4.866864 3.649640 8.671116 5.958584 39 H 4.047351 5.817913 4.202234 9.069825 7.285056 40 H 6.603576 7.423683 4.485684 9.056976 7.448406 41 H 5.292920 7.369226 4.162948 9.736208 7.631839 42 H 2.682090 9.116399 7.777607 11.891923 10.841004 43 H 5.564651 7.631607 6.009627 9.478831 8.697087 44 H 5.571839 9.586195 6.700866 11.555064 9.964755 45 H 3.491742 10.462862 8.050315 13.113269 11.489664 46 H 3.554778 9.242099 6.444001 11.996619 9.994392 47 H 1.082555 10.336028 9.003224 13.644721 12.212785 36 37 38 39 40 36 H 0.000000 37 H 7.680053 0.000000 38 H 9.104751 1.697492 0.000000 39 H 5.687442 2.481989 3.518674 0.000000 40 H 3.834968 4.813255 6.482611 3.931581 0.000000 41 H 4.412884 3.710429 5.283930 2.777010 1.789335 42 H 3.573097 6.344405 7.261569 3.908970 5.048256 43 H 2.431547 5.655379 7.084477 3.773974 2.442742 44 H 2.344667 6.307848 7.799899 4.747505 2.632559 45 H 3.439697 6.822119 7.911337 4.820457 4.858912 46 H 4.080577 5.232855 6.392982 3.585887 3.844889 47 H 5.898819 7.059651 7.507420 4.929624 7.060808 41 42 43 44 45 41 H 0.000000 42 H 4.395898 0.000000 43 H 3.072213 3.354953 0.000000 44 H 2.663414 3.862907 2.809816 0.000000 45 H 4.028521 2.436567 4.120296 2.709473 0.000000 46 H 2.548832 3.058031 3.852877 2.449047 1.780418 47 H 5.891543 2.580053 5.810376 5.687838 3.301374 46 47 46 H 0.000000 47 H 3.891160 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.101910 0.366961 -0.171955 2 15 0 -1.139366 -1.476088 0.845427 3 15 0 -5.842390 0.346991 -0.551555 4 8 0 -1.882536 -0.643023 -0.386451 5 8 0 -4.414764 -0.490734 -0.621995 6 8 0 0.310620 -1.528010 0.174283 7 8 0 -2.881777 1.433691 -1.313995 8 8 0 -0.973188 -0.372014 2.000960 9 8 0 -6.190827 0.378731 0.996594 10 8 0 -6.921414 -0.682810 -1.094570 11 8 0 4.246916 -4.181798 -0.794555 12 8 0 2.755811 -1.457988 -0.985355 13 8 0 -3.267487 0.834692 1.240571 14 8 0 -1.777317 -2.751981 1.201099 15 8 0 -5.672961 1.623889 -1.294386 16 8 0 4.240928 4.660765 0.252515 17 7 0 0.355521 2.227430 0.872825 18 7 0 4.410559 0.156540 -0.665261 19 7 0 2.272722 1.077733 0.216973 20 7 0 2.332747 3.433760 0.630348 21 7 0 5.596150 2.073108 -0.663558 22 6 0 1.332262 -2.391642 0.737630 23 6 0 4.160924 -1.264053 -0.819860 24 6 0 2.341353 -2.683597 -0.366721 25 6 0 3.627888 -3.351806 0.177050 26 6 0 4.545933 -2.146136 0.377080 27 6 0 1.710787 2.301133 0.578321 28 6 0 3.585575 1.150564 -0.194268 29 6 0 3.686077 3.575806 0.227501 30 6 0 4.317730 2.318722 -0.193686 31 6 0 5.619107 0.799096 -0.939059 32 1 0 -3.751050 1.846310 -1.552592 33 1 0 -1.830722 0.094802 2.166478 34 1 0 -7.148201 -0.507955 -2.023913 35 1 0 -5.406929 0.659714 1.518507 36 1 0 3.663314 -4.933661 -0.983017 37 1 0 0.062476 1.414918 1.407116 38 1 0 0.020365 3.104991 1.254277 39 1 0 1.681804 0.328486 -0.128368 40 1 0 0.875678 -3.319038 1.097622 41 1 0 1.796332 -1.861142 1.575802 42 1 0 4.690353 -1.592109 -1.722105 43 1 0 1.865215 -3.303949 -1.135666 44 1 0 3.442722 -3.902535 1.111161 45 1 0 5.598736 -2.435665 0.375539 46 1 0 4.320608 -1.625194 1.313310 47 1 0 6.458562 0.248276 -1.343830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2071406 0.0643276 0.0528208 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4109.2202353156 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66983655 A.U. after 10 cycles Convg = 0.8577D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003412224 RMS 0.000813880 Step number 64 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 7.62D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00259 0.00404 0.00482 0.00614 0.00709 Eigenvalues --- 0.00775 0.01101 0.01153 0.01275 0.01661 Eigenvalues --- 0.01844 0.02050 0.02261 0.02330 0.02375 Eigenvalues --- 0.02681 0.02757 0.02920 0.03090 0.03144 Eigenvalues --- 0.03500 0.03603 0.03777 0.04344 0.04747 Eigenvalues --- 0.04917 0.04965 0.05187 0.05408 0.05528 Eigenvalues --- 0.05619 0.05693 0.05967 0.06053 0.06483 Eigenvalues --- 0.06866 0.07307 0.07552 0.07645 0.08627 Eigenvalues --- 0.09393 0.11209 0.11398 0.11660 0.12095 Eigenvalues --- 0.13786 0.14296 0.14514 0.14704 0.15044 Eigenvalues --- 0.15339 0.15654 0.15900 0.15982 0.15993 Eigenvalues --- 0.16074 0.16372 0.16434 0.16792 0.16840 Eigenvalues --- 0.17497 0.17896 0.18275 0.18670 0.20161 Eigenvalues --- 0.20803 0.20952 0.21480 0.22239 0.23007 Eigenvalues --- 0.23489 0.23753 0.24485 0.24535 0.24888 Eigenvalues --- 0.24996 0.25022 0.25212 0.25789 0.25961 Eigenvalues --- 0.27527 0.27674 0.28312 0.29086 0.33176 Eigenvalues --- 0.33905 0.34070 0.34273 0.34316 0.34384 Eigenvalues --- 0.34403 0.34492 0.37293 0.38552 0.39598 Eigenvalues --- 0.40502 0.41713 0.43694 0.44222 0.45263 Eigenvalues --- 0.47457 0.48285 0.51072 0.51578 0.53520 Eigenvalues --- 0.55281 0.55890 0.57590 0.60198 0.61147 Eigenvalues --- 0.61322 0.61602 0.63522 0.65444 0.67013 Eigenvalues --- 0.74686 0.76975 0.78061 0.79288 0.80321 Eigenvalues --- 0.86396 0.89291 0.91935 0.95126 0.95707 Eigenvalues --- 0.98035 0.98292 0.99984 1.00236 1.02011 Eigenvalues --- 1.02384 1.16990 1.28425 2.35044 14.74378 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.126 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.99715 -0.81831 -0.65952 0.33313 0.14756 Cosine: 0.858 > 0.670 Length: 1.338 GDIIS step was calculated using 5 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.01755498 RMS(Int)= 0.00006752 Iteration 2 RMS(Cart)= 0.00039018 RMS(Int)= 0.00001279 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001279 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01939 0.00004 -0.00026 0.00049 0.00023 3.01963 R2 3.08307 -0.00017 -0.00040 -0.00017 -0.00058 3.08249 R3 2.98231 -0.00007 0.00084 0.00002 0.00086 2.98317 R4 2.82918 -0.00008 0.00074 -0.00013 0.00061 2.82979 R5 3.14162 0.00044 -0.00101 0.00026 -0.00076 3.14086 R6 3.02096 0.00102 -0.00057 0.00016 -0.00041 3.02055 R7 3.03644 -0.00044 -0.00059 -0.00035 -0.00095 3.03549 R8 2.77821 0.00004 0.00004 0.00003 0.00006 2.77827 R9 3.13083 0.00044 0.00231 0.00000 0.00232 3.13314 R10 2.99936 -0.00017 -0.00162 0.00014 -0.00148 2.99787 R11 2.99964 0.00016 -0.00024 0.00009 -0.00015 2.99949 R12 2.80990 -0.00004 -0.00003 -0.00003 -0.00006 2.80984 R13 2.74302 -0.00004 -0.00225 -0.00037 -0.00262 2.74039 R14 1.87342 -0.00011 0.00027 -0.00029 -0.00002 1.87340 R15 1.87138 0.00031 0.00030 0.00023 0.00053 1.87191 R16 1.85717 -0.00017 0.00079 -0.00026 0.00053 1.85770 R17 1.83769 0.00021 0.00002 0.00007 0.00009 1.83778 R18 2.68321 -0.00005 0.00010 -0.00008 0.00002 2.68323 R19 1.83353 -0.00001 -0.00002 -0.00001 -0.00004 1.83349 R20 2.69863 0.00135 -0.00095 -0.00004 -0.00100 2.69763 R21 2.71003 0.00125 0.00025 0.00011 0.00036 2.71039 R22 2.30331 -0.00001 -0.00034 0.00004 -0.00030 2.30301 R23 2.62455 -0.00341 0.00327 -0.00140 0.00186 2.62641 R24 1.91928 -0.00058 -0.00015 -0.00019 -0.00034 1.91894 R25 1.91595 -0.00050 -0.00059 -0.00009 -0.00068 1.91527 R26 2.74128 0.00063 0.00070 0.00016 0.00086 2.74214 R27 2.59830 0.00021 0.00007 -0.00004 0.00003 2.59833 R28 2.63780 0.00027 -0.00047 0.00015 -0.00032 2.63748 R29 2.63415 0.00053 -0.00074 0.00009 -0.00066 2.63350 R30 2.60344 -0.00041 0.00047 -0.00025 0.00022 2.60366 R31 1.91769 -0.00009 0.00023 -0.00009 0.00014 1.91783 R32 2.44381 0.00012 -0.00054 0.00032 -0.00022 2.44358 R33 2.68179 -0.00063 0.00202 -0.00007 0.00195 2.68374 R34 2.61539 -0.00040 -0.00015 0.00008 -0.00007 2.61532 R35 2.46357 -0.00057 0.00009 0.00002 0.00010 2.46367 R36 2.88026 0.00094 0.00040 0.00025 0.00065 2.88091 R37 2.06848 0.00004 0.00000 0.00000 0.00001 2.06848 R38 2.06951 0.00000 0.00017 -0.00003 0.00014 2.06965 R39 2.90242 -0.00010 0.00017 0.00001 0.00017 2.90259 R40 2.07178 0.00000 0.00005 0.00001 0.00005 2.07184 R41 2.92594 -0.00001 -0.00053 0.00028 -0.00025 2.92569 R42 2.07252 -0.00000 -0.00003 -0.00002 -0.00005 2.07248 R43 2.88854 -0.00084 0.00011 0.00012 0.00023 2.88877 R44 2.07883 0.00000 -0.00001 0.00001 0.00000 2.07883 R45 2.06337 0.00001 -0.00000 0.00000 0.00000 2.06337 R46 2.06895 -0.00002 -0.00005 -0.00001 -0.00006 2.06889 R47 2.60525 0.00051 0.00020 -0.00007 0.00014 2.60539 R48 2.77516 -0.00008 -0.00027 0.00005 -0.00022 2.77494 R49 2.04573 0.00002 0.00009 -0.00001 0.00008 2.04582 A1 1.81808 0.00011 0.00079 -0.00006 0.00074 1.81882 A2 1.79637 0.00005 -0.00173 0.00002 -0.00171 1.79466 A3 1.99165 -0.00085 -0.00021 -0.00023 -0.00044 1.99121 A4 1.84208 0.00029 0.00099 0.00003 0.00102 1.84310 A5 1.91293 -0.00026 0.00012 0.00051 0.00063 1.91356 A6 2.07945 0.00069 0.00018 -0.00026 -0.00009 2.07936 A7 1.68167 0.00250 -0.00116 -0.00002 -0.00118 1.68050 A8 1.80780 0.00024 -0.00054 -0.00043 -0.00097 1.80684 A9 2.00443 -0.00138 0.00109 0.00016 0.00125 2.00568 A10 1.80331 0.00055 -0.00025 0.00049 0.00024 1.80355 A11 2.05665 -0.00155 -0.00044 -0.00044 -0.00088 2.05578 A12 2.05694 0.00025 0.00086 0.00020 0.00106 2.05800 A13 1.81394 -0.00007 -0.00080 0.00044 -0.00036 1.81357 A14 1.81643 -0.00002 -0.00073 -0.00036 -0.00109 1.81534 A15 1.89103 0.00018 0.00031 -0.00001 0.00030 1.89133 A16 1.76952 -0.00005 0.00068 -0.00016 0.00052 1.77004 A17 2.08877 -0.00001 0.00025 0.00000 0.00025 2.08903 A18 2.05294 -0.00005 0.00004 0.00008 0.00012 2.05306 A19 2.16329 0.00228 -0.00145 0.00025 -0.00120 2.16209 A20 1.99968 0.00065 -0.00004 -0.00051 -0.00054 1.99914 A21 2.08838 -0.00242 0.00491 0.00090 0.00580 2.09418 A22 1.91047 0.00005 0.00007 -0.00020 -0.00013 1.91035 A23 1.93322 -0.00005 0.00033 -0.00036 -0.00003 1.93320 A24 1.92688 0.00012 0.00013 0.00028 0.00042 1.92730 A25 1.94851 -0.00009 -0.00039 0.00004 -0.00035 1.94816 A26 1.90038 -0.00001 -0.00008 -0.00004 -0.00011 1.90027 A27 1.92883 -0.00033 0.00043 0.00017 0.00059 1.92942 A28 2.02146 -0.00005 -0.00180 0.00086 -0.00086 2.02060 A29 1.93523 -0.00003 -0.00249 0.00039 -0.00202 1.93321 A30 1.98137 -0.00002 0.00105 -0.00018 0.00100 1.98237 A31 2.26690 0.00286 0.00127 -0.00021 0.00103 2.26793 A32 2.18816 -0.00256 -0.00111 0.00040 -0.00075 2.18741 A33 1.82749 -0.00031 0.00018 -0.00008 0.00009 1.82758 A34 1.99890 -0.00021 -0.00049 0.00030 -0.00019 1.99870 A35 2.09609 0.00020 -0.00102 0.00032 -0.00070 2.09540 A36 2.08558 0.00011 -0.00010 0.00030 0.00019 2.08578 A37 2.13517 -0.00021 -0.00107 0.00007 -0.00100 2.13417 A38 1.83531 -0.00015 -0.00022 0.00004 -0.00018 1.83513 A39 1.87417 0.00341 -0.00020 0.00009 -0.00010 1.87407 A40 1.91574 -0.00183 0.00087 0.00014 0.00100 1.91675 A41 1.88291 -0.00032 -0.00025 -0.00024 -0.00050 1.88242 A42 1.93068 -0.00210 0.00066 0.00043 0.00109 1.93177 A43 1.94635 0.00056 -0.00061 -0.00025 -0.00086 1.94549 A44 1.91290 0.00034 -0.00045 -0.00017 -0.00062 1.91228 A45 1.89090 0.00234 0.00046 -0.00023 0.00023 1.89113 A46 1.83275 0.00005 0.00041 -0.00005 0.00036 1.83311 A47 1.91680 -0.00090 -0.00001 0.00001 -0.00000 1.91680 A48 2.02220 -0.00168 -0.00075 0.00012 -0.00063 2.02158 A49 1.87301 -0.00052 -0.00018 0.00013 -0.00005 1.87296 A50 1.92670 0.00075 0.00011 0.00000 0.00011 1.92682 A51 1.91792 0.00202 -0.00091 -0.00029 -0.00119 1.91673 A52 1.85478 -0.00060 -0.00023 -0.00007 -0.00030 1.85448 A53 1.88223 0.00003 -0.00027 -0.00015 -0.00042 1.88181 A54 1.95877 -0.00042 0.00072 0.00056 0.00128 1.96006 A55 1.90596 -0.00099 0.00025 0.00013 0.00038 1.90634 A56 1.94213 0.00005 0.00036 -0.00022 0.00014 1.94226 A57 1.95433 -0.00020 -0.00008 0.00006 -0.00002 1.95431 A58 1.86374 -0.00106 0.00002 0.00004 0.00006 1.86381 A59 1.94098 0.00023 0.00016 -0.00011 0.00005 1.94104 A60 1.77685 0.00103 -0.00012 0.00029 0.00016 1.77701 A61 1.95455 -0.00036 -0.00004 -0.00013 -0.00016 1.95439 A62 1.96585 0.00039 0.00003 -0.00011 -0.00008 1.96577 A63 1.77263 -0.00011 0.00017 0.00012 0.00029 1.77291 A64 1.97457 0.00000 -0.00013 0.00025 0.00012 1.97469 A65 1.91937 0.00007 0.00015 -0.00038 -0.00024 1.91913 A66 1.94955 -0.00060 -0.00025 0.00011 -0.00014 1.94941 A67 1.94293 0.00067 0.00013 -0.00015 -0.00002 1.94291 A68 1.90267 -0.00001 -0.00005 0.00005 -0.00000 1.90267 A69 1.98425 -0.00011 -0.00033 0.00013 -0.00019 1.98405 A70 2.10280 -0.00032 -0.00123 0.00027 -0.00096 2.10184 A71 2.19595 0.00043 0.00154 -0.00040 0.00114 2.19709 A72 2.25985 0.00065 0.00068 -0.00012 0.00054 2.26039 A73 1.86928 -0.00026 -0.00035 0.00015 -0.00019 1.86909 A74 2.15406 -0.00040 -0.00032 -0.00003 -0.00036 2.15370 A75 2.11458 0.00009 -0.00017 -0.00002 -0.00020 2.11439 A76 2.17980 0.00000 0.00048 -0.00007 0.00042 2.18022 A77 1.98877 -0.00009 -0.00031 0.00009 -0.00022 1.98855 A78 1.91776 0.00025 0.00023 -0.00008 0.00014 1.91790 A79 2.27390 -0.00073 -0.00079 0.00017 -0.00063 2.27327 A80 2.09095 0.00049 0.00059 -0.00006 0.00054 2.09149 A81 1.97486 0.00047 0.00014 -0.00002 0.00013 1.97499 A82 2.10656 -0.00026 0.00011 -0.00005 0.00005 2.10661 A83 2.20175 -0.00021 -0.00025 0.00007 -0.00018 2.20157 D1 -1.77613 -0.00044 -0.00300 -0.00348 -0.00649 -1.78262 D2 2.58775 -0.00081 -0.00373 -0.00351 -0.00724 2.58051 D3 0.30917 -0.00116 -0.00245 -0.00302 -0.00547 0.30370 D4 -3.10422 -0.00060 -0.00285 -0.00186 -0.00471 -3.10893 D5 -1.21859 -0.00040 -0.00411 -0.00185 -0.00595 -1.22454 D6 1.04106 0.00048 -0.00313 -0.00182 -0.00495 1.03611 D7 2.68647 0.00030 0.00717 0.00001 0.00718 2.69364 D8 0.78519 0.00006 0.00662 0.00005 0.00667 0.79186 D9 -1.37254 -0.00032 0.00549 -0.00048 0.00501 -1.36753 D10 -2.60197 -0.00197 -0.00162 0.00018 -0.00145 -2.60341 D11 -0.76254 -0.00065 -0.00231 0.00060 -0.00171 -0.76424 D12 1.50474 -0.00110 -0.00085 0.00064 -0.00022 1.50452 D13 -2.93665 0.00118 0.01641 0.00526 0.02167 -2.91498 D14 1.50324 0.00013 0.01734 0.00562 0.02296 1.52620 D15 -0.79911 0.00050 0.01673 0.00524 0.02197 -0.77714 D16 0.87485 -0.00149 -0.00398 -0.00121 -0.00518 0.86966 D17 2.62072 0.00140 -0.00544 -0.00121 -0.00664 2.61407 D18 -1.36029 -0.00002 -0.00559 -0.00120 -0.00679 -1.36708 D19 -1.33870 -0.00017 -0.00114 0.00051 -0.00063 -1.33933 D20 3.09834 -0.00009 -0.00136 0.00065 -0.00071 3.09763 D21 0.90048 -0.00012 -0.00115 0.00078 -0.00037 0.90011 D22 0.84454 0.00006 0.00030 0.00468 0.00498 0.84952 D23 2.72583 0.00000 -0.00050 0.00436 0.00387 2.72970 D24 -1.26686 -0.00012 0.00039 0.00433 0.00472 -1.26214 D25 -1.75096 -0.00020 -0.00459 -0.00293 -0.00751 -1.75847 D26 2.65289 -0.00011 -0.00373 -0.00324 -0.00698 2.64591 D27 0.34053 -0.00001 -0.00471 -0.00317 -0.00788 0.33266 D28 2.73923 -0.00304 -0.01749 -0.00331 -0.02080 2.71843 D29 0.63952 -0.00149 -0.01866 -0.00397 -0.02263 0.61689 D30 -1.44394 -0.00066 -0.01845 -0.00370 -0.02215 -1.46609 D31 -1.15465 0.00031 -0.00389 -0.00045 -0.00434 -1.15899 D32 -3.08533 -0.00023 -0.00372 -0.00083 -0.00456 -3.08988 D33 1.04680 -0.00014 -0.00387 -0.00066 -0.00453 1.04227 D34 -2.53504 0.00026 0.00378 -0.00095 0.00283 -2.53221 D35 -0.36419 -0.00042 0.00338 -0.00096 0.00242 -0.36176 D36 1.70741 0.00004 0.00374 -0.00098 0.00276 1.71017 D37 2.07078 0.00092 -0.00318 0.00199 -0.00119 2.06959 D38 -0.05237 0.00065 -0.00339 0.00152 -0.00187 -0.05425 D39 -2.13648 0.00089 -0.00355 0.00190 -0.00165 -2.13813 D40 0.71128 0.00008 -0.00222 -0.00088 -0.00306 0.70821 D41 -2.44963 0.00019 -0.00314 -0.00071 -0.00381 -2.45344 D42 3.00178 -0.00003 -0.00438 0.00005 -0.00438 2.99740 D43 -0.15913 0.00008 -0.00530 0.00022 -0.00512 -0.16426 D44 0.45499 0.00106 -0.01110 -0.00419 -0.01529 0.43970 D45 -1.59821 0.00037 -0.01148 -0.00404 -0.01552 -1.61373 D46 2.52371 0.00097 -0.01097 -0.00422 -0.01519 2.50852 D47 -2.73058 0.00072 0.00079 -0.00045 0.00033 -2.73024 D48 1.49941 0.00003 0.00041 -0.00031 0.00010 1.49951 D49 -0.66186 0.00063 0.00092 -0.00049 0.00043 -0.66143 D50 -0.04598 0.00003 0.01350 0.00377 0.01729 -0.02869 D51 3.09603 -0.00028 0.00810 0.00345 0.01157 3.10760 D52 3.13268 0.00038 0.00353 0.00061 0.00414 3.13682 D53 -0.00849 0.00007 -0.00187 0.00029 -0.00158 -0.01008 D54 -3.09485 0.00003 -0.00738 -0.00321 -0.01056 -3.10541 D55 0.05178 0.00013 -0.00801 -0.00283 -0.01082 0.04095 D56 0.01186 -0.00015 0.00209 -0.00025 0.00184 0.01371 D57 -3.12470 -0.00005 0.00147 0.00013 0.00159 -3.12311 D58 3.04490 0.00026 -0.00203 -0.00094 -0.00297 3.04193 D59 -0.07616 0.00016 -0.00102 -0.00113 -0.00215 -0.07831 D60 0.37672 0.00002 0.00145 -0.00300 -0.00155 0.37518 D61 -2.74434 -0.00008 0.00246 -0.00318 -0.00072 -2.74506 D62 -3.08918 -0.00040 -0.00323 0.00044 -0.00280 -3.09198 D63 0.05194 -0.00005 0.00296 0.00080 0.00376 0.05569 D64 -0.41793 -0.00014 -0.00695 0.00248 -0.00447 -0.42240 D65 2.72318 0.00021 -0.00076 0.00285 0.00208 2.72527 D66 -3.04482 -0.00020 0.00007 0.00010 0.00016 -3.04465 D67 0.07496 -0.00009 -0.00099 0.00029 -0.00070 0.07426 D68 3.10768 0.00009 0.00112 0.00092 0.00204 3.10973 D69 -0.04228 -0.00010 0.00106 0.00081 0.00187 -0.04040 D70 0.00405 -0.00012 0.00011 0.00009 0.00020 0.00425 D71 -3.10009 -0.00025 -0.00085 -0.00085 -0.00169 -3.10178 D72 -0.00988 0.00016 -0.00137 0.00010 -0.00127 -0.01116 D73 3.12635 0.00006 -0.00070 -0.00030 -0.00100 3.12535 D74 0.87662 0.00183 -0.00423 -0.00133 -0.00556 0.87106 D75 2.93641 0.00214 -0.00467 -0.00125 -0.00592 2.93049 D76 -1.18468 0.00119 -0.00352 -0.00106 -0.00458 -1.18926 D77 2.96683 0.00047 -0.00293 -0.00086 -0.00378 2.96305 D78 -1.25657 0.00078 -0.00336 -0.00078 -0.00414 -1.26071 D79 0.90553 -0.00016 -0.00221 -0.00058 -0.00280 0.90273 D80 -1.18267 -0.00019 -0.00347 -0.00095 -0.00441 -1.18708 D81 0.87712 0.00012 -0.00390 -0.00087 -0.00477 0.87235 D82 3.03921 -0.00082 -0.00275 -0.00067 -0.00343 3.03579 D83 0.62906 0.00008 -0.00200 -0.00002 -0.00202 0.62703 D84 2.72097 -0.00069 -0.00226 0.00030 -0.00196 2.71901 D85 -1.43018 -0.00066 -0.00231 0.00026 -0.00205 -1.43223 D86 2.71426 0.00207 -0.00157 -0.00027 -0.00184 2.71242 D87 -1.47701 0.00130 -0.00183 0.00005 -0.00178 -1.47878 D88 0.65503 0.00133 -0.00188 0.00001 -0.00187 0.65316 D89 -1.43586 0.00073 -0.00228 -0.00001 -0.00228 -1.43815 D90 0.65605 -0.00004 -0.00253 0.00031 -0.00222 0.65383 D91 2.78809 -0.00001 -0.00258 0.00027 -0.00231 2.78578 D92 -1.54107 0.00038 0.00203 -0.00166 0.00037 -1.54070 D93 0.44395 -0.00037 0.00196 -0.00144 0.00052 0.44446 D94 2.54808 0.00052 0.00191 -0.00146 0.00044 2.54852 D95 2.64526 -0.00146 0.00287 -0.00159 0.00129 2.64654 D96 -1.65291 -0.00222 0.00280 -0.00137 0.00144 -1.65148 D97 0.45122 -0.00133 0.00275 -0.00139 0.00136 0.45258 D98 0.50347 0.00010 0.00176 -0.00200 -0.00024 0.50322 D99 2.48848 -0.00066 0.00169 -0.00178 -0.00009 2.48839 D100 -1.69057 0.00023 0.00164 -0.00180 -0.00017 -1.69074 D101 1.41433 -0.00026 -0.00010 0.00104 0.00094 1.41527 D102 -0.69520 0.00009 0.00008 0.00062 0.00069 -0.69450 D103 -2.82668 0.00005 0.00022 0.00059 0.00081 -2.82587 D104 -0.63710 -0.00008 0.00003 0.00083 0.00086 -0.63624 D105 -2.74663 0.00027 0.00021 0.00041 0.00062 -2.74602 D106 1.40507 0.00022 0.00035 0.00038 0.00074 1.40580 D107 -2.73332 -0.00046 0.00013 0.00086 0.00100 -2.73232 D108 1.44034 -0.00012 0.00031 0.00044 0.00075 1.44109 D109 -0.69114 -0.00016 0.00045 0.00042 0.00087 -0.69027 D110 0.00311 0.00003 0.00117 -0.00025 0.00092 0.00403 D111 3.11178 0.00012 0.00197 0.00059 0.00256 3.11433 D112 -3.13810 -0.00025 -0.00383 -0.00054 -0.00437 3.14072 D113 -0.02943 -0.00017 -0.00303 0.00029 -0.00273 -0.03217 D114 -0.02869 0.00017 0.00187 -0.00018 0.00169 -0.02700 D115 -3.12969 0.00003 0.00085 -0.00120 -0.00035 -3.13004 D116 3.12163 0.00037 0.00194 -0.00006 0.00187 3.12350 D117 0.02063 0.00023 0.00091 -0.00108 -0.00017 0.02046 Item Value Threshold Converged? Maximum Force 0.003412 0.002500 NO RMS Force 0.000814 0.001667 YES Maximum Displacement 0.078287 0.010000 NO RMS Displacement 0.017601 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.876937 0.000000 3 P 2.767013 5.235370 0.000000 4 O 1.597919 1.662073 4.086526 0.000000 5 O 1.631185 3.725150 1.657988 2.548301 0.000000 6 O 3.917233 1.598405 6.473248 2.428805 4.902936 7 O 1.578626 4.016818 3.249902 2.483017 2.556944 8 O 3.127858 1.606314 5.544895 2.567378 4.332233 9 O 3.302435 5.379962 1.586407 4.636995 2.555430 10 O 4.066531 6.153902 1.587263 5.089209 2.557856 11 O 8.649687 6.244651 11.036068 7.070900 9.388742 12 O 6.176152 4.299262 8.776998 4.729854 7.221704 13 O 1.497462 3.163023 3.172706 2.597871 2.558334 14 O 3.656005 1.470198 5.407656 2.642526 3.930054 15 O 3.074527 5.895078 1.486902 4.512044 2.552116 16 O 8.523063 8.183591 11.005011 8.121017 10.111313 17 N 4.074844 3.995559 6.646863 3.853391 5.701320 18 N 7.527046 5.976437 10.246556 6.337414 8.835154 19 N 5.437350 4.307106 8.185803 4.530774 6.916908 20 N 6.299500 6.018335 8.828719 5.948471 7.909956 21 N 8.875667 7.759750 11.563709 7.950272 10.322914 22 C 5.301038 2.641008 7.786218 3.824514 6.201608 23 C 7.462593 5.557401 10.120080 6.075257 8.592776 24 C 6.231479 3.875589 8.711553 4.675940 7.087661 25 C 7.690819 5.168302 10.181153 6.154645 8.558600 26 C 8.068986 5.747889 10.719462 6.637860 9.158132 27 C 5.248560 4.740333 7.893004 4.741874 6.842366 28 C 6.731592 5.503224 9.465148 5.747249 8.168940 29 C 7.524159 7.014017 10.097201 7.007482 9.103540 30 C 7.672362 6.726372 10.354743 6.864380 9.175927 31 C 8.760757 7.348392 11.467611 7.646067 10.106371 32 H 2.125403 4.856708 2.769608 3.324202 2.605672 33 H 2.669299 2.165566 4.850975 2.653820 3.849066 34 H 4.536922 6.737754 2.145406 5.521750 3.075124 35 H 2.874620 4.815954 2.138134 4.212146 2.626895 36 H 8.615662 6.191677 10.853762 7.019116 9.196084 37 H 3.702930 3.183231 6.331014 3.355885 5.287889 38 H 4.410176 4.746402 6.751858 4.518989 6.030326 39 H 4.781331 3.483498 7.531942 3.693320 6.162921 40 H 5.564934 2.741703 7.823587 4.112926 6.234853 41 H 5.674149 3.063199 8.248523 4.352392 6.744112 42 H 8.166340 6.366642 10.747294 6.753427 9.207443 43 H 6.228405 4.027653 8.516571 4.633673 6.866471 44 H 7.919366 5.197804 10.342947 6.415197 8.733863 45 H 9.156872 6.826698 11.805679 7.721786 10.238865 46 H 7.838216 5.491288 10.529173 6.506686 9.023340 47 H 9.626473 8.089881 12.314301 8.429139 10.904295 6 7 8 9 10 6 O 0.000000 7 O 4.596470 0.000000 8 O 2.513880 4.220541 0.000000 9 O 6.821626 4.177445 5.365942 0.000000 10 O 7.391351 4.568515 6.716652 2.456191 0.000000 11 O 4.844846 9.066924 7.060268 11.510575 11.671015 12 O 2.702490 6.323733 4.911491 9.332141 9.681406 13 O 4.417628 2.652655 2.699298 2.967250 4.593053 14 O 2.628204 5.006297 2.636843 5.410032 6.009349 15 O 6.921385 2.804992 6.072535 2.657901 2.630482 16 O 7.319617 7.963342 7.470527 11.327918 12.449608 17 N 3.810158 3.982490 3.138114 6.829035 8.093177 18 N 4.501366 7.415274 6.047234 10.734833 11.353537 19 N 3.249678 5.377152 3.992212 8.539645 9.448994 20 N 5.365423 5.903760 5.238067 9.088336 10.279850 21 N 6.438956 8.509913 7.516159 12.033533 12.810182 22 C 1.450154 6.044363 3.331917 8.020387 8.622222 23 C 3.978790 7.538067 5.943510 10.630714 11.075913 24 C 2.397407 6.701027 4.697901 9.152552 9.480170 25 C 3.784397 8.201727 5.800614 10.529012 10.935954 26 C 4.280712 8.406083 6.048460 11.051898 11.641171 27 C 4.085221 5.033758 4.060103 8.165036 9.290618 28 C 4.234710 6.553594 5.300435 9.887270 10.692500 29 C 6.107259 7.065927 6.375420 10.433184 11.506155 30 C 5.554512 7.323842 6.345342 10.766133 11.658731 31 C 5.891869 8.515037 7.329382 11.978358 12.609358 32 H 5.551363 0.991361 5.017079 3.830346 4.088011 33 H 3.343269 3.860184 0.990571 4.523934 6.099104 34 H 7.848569 4.745111 7.378078 3.288557 0.972513 35 H 6.265288 3.878875 4.577199 0.983051 3.306094 36 H 4.920565 9.115543 7.172809 11.342903 11.367327 37 H 3.188713 4.007707 2.159172 6.379018 7.727310 38 H 4.756500 4.223802 3.698863 6.826042 8.273286 39 H 2.315162 4.830016 3.484428 7.955029 8.706908 40 H 2.092267 6.513011 3.605425 7.968020 8.511283 41 H 2.067930 6.417427 3.206024 8.335899 9.208310 42 H 4.768352 8.137219 6.901737 11.370802 11.626712 43 H 2.701285 6.683887 5.152755 9.079751 9.129245 44 H 4.040689 8.615391 5.751195 10.544368 11.065657 45 H 5.365118 9.461064 7.107324 12.141984 12.712502 46 H 4.165341 8.253057 5.517836 10.724984 11.538917 47 H 6.568017 9.396847 8.190131 12.864576 13.390990 11 12 13 14 15 11 O 0.000000 12 O 3.110611 0.000000 13 O 9.261101 6.819471 0.000000 14 O 6.494638 5.185750 3.878725 0.000000 15 O 11.482548 8.963154 3.578003 6.371908 0.000000 16 O 8.908626 6.415013 8.514109 9.595758 10.485986 17 N 7.685193 4.773319 3.926783 5.430207 6.444084 18 N 4.344966 2.334097 7.953694 7.080028 10.200578 19 N 5.711829 2.846933 5.658092 5.657391 8.106009 20 N 7.985716 5.167514 6.232766 7.450290 8.435197 21 N 6.402988 4.542050 9.169992 9.001957 11.288834 22 C 3.749286 2.421589 5.648061 3.160964 8.326470 23 C 2.920271 1.427526 7.997553 6.438289 10.245805 24 C 2.461348 1.434277 6.813203 4.396866 9.131647 25 C 1.419904 2.386872 8.145014 5.527966 10.640345 26 C 2.367873 2.352501 8.425173 6.402594 11.015933 27 C 7.099265 4.201626 5.258197 6.172684 7.652675 28 C 5.409811 2.847675 7.026557 6.773055 9.330070 29 C 7.849051 5.259000 7.570160 8.416579 9.682240 30 C 6.532212 4.161112 7.882780 8.046948 10.070923 31 C 5.170066 3.645831 9.165631 8.471927 11.318103 32 H 10.019921 7.298087 3.008279 5.714273 1.961774 33 H 8.014984 5.785206 1.856605 3.009804 5.383238 34 H 12.001348 9.977998 5.245132 6.669920 2.691778 35 H 11.033819 8.790204 2.163771 4.985253 2.983589 36 H 0.970242 3.594203 9.282834 6.243812 11.389555 37 H 7.331255 4.605872 3.413275 4.564311 6.355585 38 H 8.672983 5.770328 4.031432 6.132951 6.430022 39 H 5.232447 2.253235 5.170790 4.812088 7.554209 40 H 3.965523 3.366983 5.867849 2.707273 8.542411 41 H 4.123334 2.765118 5.772893 3.708302 8.744015 42 H 2.789275 2.073988 8.832817 7.181194 10.834956 43 H 2.561070 2.054912 6.995356 4.345442 8.980949 44 H 2.087262 3.292757 8.228843 5.344676 10.926200 45 H 2.498914 3.299603 9.508975 7.426271 12.091074 46 H 3.314318 2.786680 8.006168 6.204958 10.836111 47 H 4.982202 4.092937 10.094252 9.118723 12.197531 16 17 18 19 20 16 O 0.000000 17 N 4.627104 0.000000 18 N 4.599866 4.806758 0.000000 19 N 4.088368 2.330107 2.489872 0.000000 20 N 2.300538 2.328957 4.091731 2.393046 0.000000 21 N 3.060864 5.463846 2.253631 3.579393 3.765511 22 C 7.645006 4.726819 4.232223 3.632583 5.913999 23 C 6.022469 5.436605 1.451079 3.183732 5.247407 24 C 7.612374 5.442253 3.526470 3.808388 6.199969 25 C 8.042658 6.513009 3.692111 4.637881 6.930843 26 C 6.824067 6.088152 2.531195 3.956250 6.019589 27 C 3.475051 1.389838 3.665189 1.393586 1.293088 28 C 3.598960 3.568591 1.374979 1.377796 2.732514 29 C 1.218701 3.651631 3.607456 2.870558 1.420173 30 C 2.385420 4.104615 2.214869 2.427016 2.421846 31 C 4.269520 5.747543 1.395696 3.551548 4.495514 32 H 8.648904 4.779641 8.363869 6.312749 6.643861 33 H 7.852219 3.327829 6.868398 4.662213 5.569747 34 H 12.706840 8.505742 11.638525 9.807698 10.605561 35 H 10.554584 6.035974 10.079123 7.817448 8.301598 36 H 9.695392 8.107580 5.157673 6.290008 8.629914 37 H 5.416434 1.015459 4.977666 2.531626 3.136217 38 H 4.607616 1.013516 5.625181 3.201800 2.415743 39 H 5.046626 2.522497 2.787853 1.014872 3.262156 40 H 8.703209 5.577205 5.259915 4.696795 6.926168 41 H 7.097230 4.406751 3.988058 3.280439 5.416788 42 H 6.568705 6.331198 2.062652 4.089467 6.026423 43 H 8.424301 6.071867 4.321903 4.602139 6.978433 44 H 8.652471 6.879059 4.534665 5.200667 7.446783 45 H 7.237736 7.046387 3.036275 4.849531 6.735086 46 H 6.389081 5.563290 2.662929 3.576428 5.495689 47 H 5.189557 6.788669 2.159359 4.544008 5.574366 21 22 23 24 25 21 N 0.000000 22 C 6.328880 0.000000 23 C 3.636414 3.419261 0.000000 24 C 5.771511 1.524512 2.352074 0.000000 25 C 5.834315 2.551972 2.374610 1.548211 0.000000 26 C 4.474371 3.243603 1.535985 2.388095 1.528669 27 C 4.084877 4.712820 4.547520 5.113975 5.989420 28 C 2.261499 4.299520 2.560885 4.035185 4.522116 29 C 2.588013 6.436281 4.975725 6.431046 6.934516 30 C 1.383966 5.653425 3.641249 5.381945 5.729028 31 C 1.303717 5.597713 2.529018 4.816292 4.737006 32 H 9.372766 6.998786 8.511739 7.666871 9.175963 33 H 8.207193 4.284661 6.845927 5.626698 6.776602 34 H 13.055507 9.116500 11.373115 9.855298 11.342646 35 H 11.324244 7.441656 10.036768 8.638684 9.976840 36 H 7.279236 3.857017 3.709593 2.683209 1.961876 37 H 5.944577 4.071531 5.380394 5.015271 6.086337 38 H 5.984662 5.677766 6.367424 6.445113 7.481389 39 H 4.319883 2.874877 3.027988 3.092615 4.177176 40 H 7.379444 1.094594 4.324387 2.168180 2.906635 41 H 5.910466 1.095209 3.417382 2.178477 2.743657 42 H 3.918969 4.239025 1.096370 2.924906 2.800387 43 H 6.561147 2.151278 3.087732 1.096707 2.198265 44 H 6.598060 2.624110 3.347749 2.209508 1.100070 45 H 4.632225 4.282751 2.206739 3.350004 2.182426 46 H 4.387436 3.139032 2.169295 2.804157 2.180009 47 H 2.129907 6.126471 2.799325 5.147270 4.822985 26 27 28 29 30 26 C 0.000000 27 C 5.287909 0.000000 28 C 3.487982 2.331082 0.000000 29 C 5.797661 2.377056 2.464041 0.000000 30 C 4.514307 2.718345 1.378711 1.468437 0.000000 31 C 3.398999 4.453043 2.193922 3.578441 2.134911 32 H 9.396367 5.870753 7.476174 7.825750 8.178095 33 H 7.019135 4.479817 6.017556 6.823076 6.968143 34 H 12.037576 9.653092 11.000603 11.789145 11.936848 35 H 10.416143 7.392080 9.182631 9.665869 10.033810 36 H 3.224972 7.658708 6.139473 8.599786 7.328612 37 H 5.828278 2.046963 3.878519 4.381686 4.635172 38 H 6.997491 1.989392 4.315024 3.835052 4.601037 39 H 3.824150 2.094949 2.075006 3.833199 3.303941 40 H 3.923205 5.706973 5.384235 7.498034 6.730981 41 H 3.012114 4.292667 3.928792 5.919912 5.196463 42 H 2.176048 5.412532 3.325993 5.610425 4.212374 43 H 3.288798 5.860431 4.865443 7.243882 6.204459 44 H 2.200253 6.472880 5.226506 7.543622 6.422945 45 H 1.091891 6.142575 4.160054 6.321702 4.965919 46 H 1.094810 4.787356 3.253360 5.365261 4.232585 47 H 3.509427 5.517824 3.223304 4.607021 3.192487 31 32 33 34 35 31 C 0.000000 32 H 9.428551 0.000000 33 H 8.117440 4.522825 0.000000 34 H 12.857846 4.166789 6.800660 0.000000 35 H 11.309081 3.692553 3.678283 4.115828 0.000000 36 H 6.060348 10.039988 8.098752 11.692594 10.929059 37 H 6.062299 4.845368 2.445416 8.229739 5.552553 38 H 6.438820 4.869465 3.661165 8.690851 5.999683 39 H 4.048612 5.804624 4.209591 9.061196 7.292334 40 H 6.602273 7.417134 4.496196 9.056428 7.442981 41 H 5.289598 7.377777 4.196411 9.753479 7.655857 42 H 2.681511 9.086745 7.787966 11.854051 10.833484 43 H 5.565019 7.605669 6.009492 9.443890 8.672944 44 H 5.570967 9.579267 6.728682 11.548599 9.972809 45 H 3.491807 10.449906 8.079959 13.097584 11.503422 46 H 3.552612 9.241309 6.480088 11.999603 10.020591 47 H 1.082599 10.315231 9.018450 13.618817 12.221286 36 37 38 39 40 36 H 0.000000 37 H 7.684592 0.000000 38 H 9.108500 1.697596 0.000000 39 H 5.689527 2.478381 3.517157 0.000000 40 H 3.840037 4.814891 6.484296 3.929067 0.000000 41 H 4.412467 3.725842 5.297959 2.783169 1.789005 42 H 3.578382 6.342561 7.258110 3.908177 5.051009 43 H 2.434346 5.651786 7.080794 3.771027 2.443411 44 H 2.343048 6.319940 7.811140 4.751404 2.638324 45 H 3.438869 6.834189 7.922737 4.826076 4.862992 46 H 4.080273 5.249733 6.409266 3.594692 3.848019 47 H 5.901091 7.058976 7.506341 4.931143 7.059019 41 42 43 44 45 41 H 0.000000 42 H 4.395498 0.000000 43 H 3.072170 3.357101 0.000000 44 H 2.662071 3.864511 2.809733 0.000000 45 H 4.027677 2.436316 4.120140 2.709697 0.000000 46 H 2.548305 3.057754 3.853374 2.448822 1.780391 47 H 5.885606 2.581046 5.811749 5.683500 3.295321 46 47 46 H 0.000000 47 H 3.883185 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.100653 0.370672 -0.164525 2 15 0 -1.140281 -1.465104 0.866802 3 15 0 -5.837851 0.346179 -0.568882 4 8 0 -1.875671 -0.634422 -0.370799 5 8 0 -4.405945 -0.487002 -0.635031 6 8 0 0.314269 -1.512384 0.205780 7 8 0 -2.867344 1.444725 -1.297679 8 8 0 -0.986533 -0.359570 2.021965 9 8 0 -6.200033 0.360019 0.975566 10 8 0 -6.907231 -0.682142 -1.133140 11 8 0 4.219546 -4.190477 -0.818506 12 8 0 2.741823 -1.458085 -0.980594 13 8 0 -3.283023 0.829947 1.249052 14 8 0 -1.775468 -2.743680 1.217890 15 8 0 -5.666119 1.631369 -1.296667 16 8 0 4.256231 4.654995 0.239740 17 7 0 0.365799 2.235670 0.888967 18 7 0 4.406317 0.147817 -0.666671 19 7 0 2.276309 1.078058 0.226180 20 7 0 2.345159 3.435568 0.631243 21 7 0 5.597509 2.060879 -0.677008 22 6 0 1.331037 -2.389555 0.753228 23 6 0 4.148805 -1.271079 -0.828081 24 6 0 2.327046 -2.684184 -0.362701 25 6 0 3.615739 -3.361758 0.163721 26 6 0 4.542607 -2.162008 0.359529 27 6 0 1.720623 2.304178 0.586629 28 6 0 3.586074 1.145931 -0.195995 29 6 0 3.697607 3.572046 0.219965 30 6 0 4.322001 2.311785 -0.202151 31 6 0 5.615014 0.785988 -0.949082 32 1 0 -3.733261 1.861813 -1.540622 33 1 0 -1.845744 0.108435 2.176754 34 1 0 -7.130572 -0.493998 -2.060773 35 1 0 -5.423062 0.642150 1.507646 36 1 0 3.631567 -4.940359 -1.001065 37 1 0 0.073517 1.424211 1.424935 38 1 0 0.038437 3.114630 1.272994 39 1 0 1.680215 0.329639 -0.112206 40 1 0 0.868914 -3.314275 1.113050 41 1 0 1.808885 -1.868693 1.589796 42 1 0 4.667774 -1.595452 -1.737740 43 1 0 1.839181 -3.298128 -1.129399 44 1 0 3.437682 -3.915885 1.097205 45 1 0 5.593696 -2.457321 0.344444 46 1 0 4.330861 -1.644887 1.300995 47 1 0 6.450675 0.231573 -1.356900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2066649 0.0643595 0.0528818 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4109.1197252286 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66988139 A.U. after 11 cycles Convg = 0.7743D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003833105 RMS 0.000804542 Step number 65 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 7.48D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00222 0.00420 0.00463 0.00546 0.00714 Eigenvalues --- 0.00813 0.01047 0.01137 0.01273 0.01618 Eigenvalues --- 0.01822 0.02046 0.02270 0.02332 0.02373 Eigenvalues --- 0.02688 0.02736 0.02927 0.03089 0.03143 Eigenvalues --- 0.03496 0.03635 0.03760 0.04325 0.04599 Eigenvalues --- 0.04892 0.04940 0.05165 0.05314 0.05478 Eigenvalues --- 0.05615 0.05667 0.05973 0.06053 0.06485 Eigenvalues --- 0.06854 0.07287 0.07544 0.07638 0.08635 Eigenvalues --- 0.09262 0.10922 0.11404 0.11661 0.12103 Eigenvalues --- 0.13759 0.14294 0.14511 0.14672 0.15046 Eigenvalues --- 0.15337 0.15663 0.15792 0.15960 0.15996 Eigenvalues --- 0.16048 0.16413 0.16442 0.16802 0.16842 Eigenvalues --- 0.17499 0.17889 0.18259 0.18768 0.20160 Eigenvalues --- 0.20874 0.20957 0.21528 0.22194 0.22957 Eigenvalues --- 0.23307 0.23772 0.24510 0.24532 0.24953 Eigenvalues --- 0.24990 0.25034 0.25256 0.25775 0.26129 Eigenvalues --- 0.27403 0.27670 0.28190 0.28775 0.33068 Eigenvalues --- 0.33906 0.34070 0.34272 0.34315 0.34377 Eigenvalues --- 0.34385 0.34492 0.37345 0.38560 0.39579 Eigenvalues --- 0.40498 0.41716 0.43680 0.44210 0.45386 Eigenvalues --- 0.47719 0.48680 0.51075 0.51606 0.53864 Eigenvalues --- 0.55293 0.55857 0.58047 0.60478 0.61167 Eigenvalues --- 0.61377 0.61558 0.63252 0.65803 0.67085 Eigenvalues --- 0.74738 0.76763 0.77337 0.79301 0.81010 Eigenvalues --- 0.83261 0.91158 0.92122 0.92713 0.95708 Eigenvalues --- 0.97061 0.98158 1.00001 1.00385 1.01971 Eigenvalues --- 1.02172 1.18303 1.41838 2.23602 12.80520 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.35501 -0.46191 -2.62095 1.56689 0.14599 DIIS coeff's: 0.39982 0.01010 -0.39495 Cosine: 0.641 > 0.490 Length: 2.493 GDIIS step was calculated using 8 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.02473396 RMS(Int)= 0.00013314 Iteration 2 RMS(Cart)= 0.00062679 RMS(Int)= 0.00003576 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003576 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01963 0.00008 0.00068 0.00056 0.00123 3.02086 R2 3.08249 -0.00047 -0.00137 -0.00006 -0.00143 3.08107 R3 2.98317 -0.00025 0.00061 0.00027 0.00088 2.98405 R4 2.82979 -0.00034 0.00032 -0.00003 0.00029 2.83008 R5 3.14086 0.00095 -0.00095 0.00049 -0.00046 3.14040 R6 3.02055 0.00111 -0.00050 0.00028 -0.00022 3.02033 R7 3.03549 -0.00033 -0.00129 0.00000 -0.00129 3.03420 R8 2.77827 0.00002 0.00004 0.00002 0.00006 2.77833 R9 3.13314 -0.00006 0.00259 0.00026 0.00285 3.13600 R10 2.99787 0.00034 -0.00131 0.00024 -0.00107 2.99680 R11 2.99949 0.00025 -0.00015 0.00037 0.00022 2.99971 R12 2.80984 -0.00015 -0.00029 0.00000 -0.00029 2.80954 R13 2.74039 0.00048 -0.00292 -0.00002 -0.00294 2.73745 R14 1.87340 -0.00039 -0.00083 -0.00006 -0.00090 1.87251 R15 1.87191 0.00029 0.00067 0.00004 0.00072 1.87262 R16 1.85770 -0.00041 0.00006 0.00007 0.00013 1.85783 R17 1.83778 0.00016 0.00024 0.00003 0.00027 1.83806 R18 2.68323 -0.00006 0.00000 -0.00006 -0.00005 2.68317 R19 1.83349 0.00000 -0.00003 -0.00001 -0.00004 1.83345 R20 2.69763 0.00132 -0.00112 -0.00011 -0.00123 2.69640 R21 2.71039 0.00110 0.00060 0.00004 0.00064 2.71103 R22 2.30301 0.00010 -0.00021 0.00009 -0.00013 2.30288 R23 2.62641 -0.00383 -0.00281 -0.00013 -0.00294 2.62348 R24 1.91894 -0.00037 -0.00125 0.00048 -0.00077 1.91817 R25 1.91527 -0.00017 -0.00149 0.00051 -0.00098 1.91429 R26 2.74214 0.00049 0.00107 0.00027 0.00134 2.74348 R27 2.59833 0.00011 -0.00017 0.00023 0.00006 2.59839 R28 2.63748 0.00033 -0.00005 0.00011 0.00006 2.63754 R29 2.63350 0.00064 0.00060 0.00001 0.00060 2.63410 R30 2.60366 -0.00050 0.00037 -0.00015 0.00021 2.60387 R31 1.91783 -0.00011 0.00014 -0.00007 0.00008 1.91791 R32 2.44358 0.00022 0.00065 -0.00002 0.00062 2.44421 R33 2.68374 -0.00104 0.00130 -0.00036 0.00094 2.68468 R34 2.61532 -0.00033 0.00000 0.00005 0.00006 2.61538 R35 2.46367 -0.00053 0.00009 -0.00009 0.00001 2.46367 R36 2.88091 0.00083 0.00032 0.00029 0.00061 2.88152 R37 2.06848 0.00003 0.00005 -0.00001 0.00004 2.06852 R38 2.06965 -0.00001 0.00013 -0.00000 0.00013 2.06977 R39 2.90259 -0.00017 0.00017 -0.00000 0.00017 2.90276 R40 2.07184 -0.00001 -0.00002 0.00003 0.00002 2.07185 R41 2.92569 0.00006 -0.00040 -0.00000 -0.00040 2.92529 R42 2.07248 -0.00001 -0.00003 -0.00005 -0.00008 2.07239 R43 2.88877 -0.00086 0.00008 -0.00012 -0.00004 2.88873 R44 2.07883 0.00000 0.00003 -0.00001 0.00003 2.07886 R45 2.06337 0.00000 0.00003 -0.00005 -0.00002 2.06336 R46 2.06889 -0.00001 -0.00013 0.00007 -0.00005 2.06884 R47 2.60539 0.00042 -0.00008 0.00007 -0.00001 2.60537 R48 2.77494 -0.00004 -0.00003 0.00002 -0.00000 2.77494 R49 2.04582 -0.00001 0.00010 -0.00002 0.00008 2.04589 A1 1.81882 0.00011 0.00063 0.00036 0.00100 1.81981 A2 1.79466 0.00033 -0.00259 0.00026 -0.00234 1.79232 A3 1.99121 -0.00081 0.00008 -0.00069 -0.00061 1.99059 A4 1.84310 0.00003 0.00093 0.00016 0.00109 1.84419 A5 1.91356 -0.00023 0.00094 0.00015 0.00109 1.91465 A6 2.07936 0.00058 0.00005 -0.00012 -0.00007 2.07929 A7 1.68050 0.00268 -0.00181 0.00043 -0.00138 1.67912 A8 1.80684 0.00047 -0.00020 -0.00009 -0.00029 1.80655 A9 2.00568 -0.00160 0.00120 -0.00009 0.00111 2.00679 A10 1.80355 0.00042 0.00034 0.00017 0.00052 1.80407 A11 2.05578 -0.00157 -0.00076 -0.00031 -0.00106 2.05471 A12 2.05800 0.00026 0.00078 -0.00002 0.00076 2.05876 A13 1.81357 -0.00004 -0.00044 -0.00029 -0.00073 1.81284 A14 1.81534 0.00006 -0.00092 -0.00047 -0.00139 1.81395 A15 1.89133 0.00001 0.00003 0.00013 0.00016 1.89149 A16 1.77004 -0.00005 0.00013 0.00084 0.00097 1.77101 A17 2.08903 0.00004 0.00086 -0.00012 0.00074 2.08977 A18 2.05306 -0.00001 0.00004 -0.00017 -0.00013 2.05292 A19 2.16209 0.00284 -0.00221 0.00000 -0.00221 2.15988 A20 1.99914 0.00019 -0.00085 -0.00015 -0.00100 1.99814 A21 2.09418 -0.00275 0.00617 0.00032 0.00649 2.10067 A22 1.91035 0.00001 0.00027 0.00045 0.00072 1.91107 A23 1.93320 -0.00001 -0.00036 0.00008 -0.00028 1.93292 A24 1.92730 0.00007 0.00088 -0.00043 0.00045 1.92775 A25 1.94816 -0.00008 -0.00116 -0.00023 -0.00140 1.94676 A26 1.90027 -0.00001 -0.00024 0.00012 -0.00012 1.90015 A27 1.92942 -0.00038 0.00075 0.00014 0.00088 1.93030 A28 2.02060 0.00007 0.00260 0.00079 0.00362 2.02422 A29 1.93321 0.00017 -0.00072 0.00061 0.00015 1.93336 A30 1.98237 -0.00024 0.00123 -0.00037 0.00122 1.98360 A31 2.26793 0.00239 0.00115 0.00002 0.00119 2.26912 A32 2.18741 -0.00211 -0.00105 0.00002 -0.00101 2.18640 A33 1.82758 -0.00028 0.00008 -0.00007 0.00002 1.82760 A34 1.99870 -0.00017 -0.00014 0.00031 0.00017 1.99888 A35 2.09540 0.00020 -0.00079 0.00026 -0.00053 2.09487 A36 2.08578 0.00011 0.00018 0.00013 0.00030 2.08608 A37 2.13417 -0.00006 -0.00082 0.00025 -0.00057 2.13360 A38 1.83513 -0.00012 -0.00022 0.00007 -0.00014 1.83499 A39 1.87407 0.00321 -0.00041 0.00001 -0.00039 1.87368 A40 1.91675 -0.00181 0.00113 0.00002 0.00115 1.91790 A41 1.88242 -0.00022 -0.00032 -0.00001 -0.00034 1.88208 A42 1.93177 -0.00199 0.00080 0.00013 0.00093 1.93270 A43 1.94549 0.00052 -0.00067 -0.00004 -0.00071 1.94478 A44 1.91228 0.00033 -0.00052 -0.00011 -0.00063 1.91164 A45 1.89113 0.00222 0.00029 0.00025 0.00055 1.89168 A46 1.83311 0.00012 0.00038 -0.00009 0.00028 1.83339 A47 1.91680 -0.00092 -0.00014 -0.00020 -0.00034 1.91645 A48 2.02158 -0.00182 -0.00142 -0.00015 -0.00157 2.02001 A49 1.87296 -0.00036 -0.00000 0.00000 -0.00000 1.87296 A50 1.92682 0.00080 0.00092 0.00018 0.00110 1.92792 A51 1.91673 0.00176 -0.00150 -0.00009 -0.00158 1.91514 A52 1.85448 -0.00053 -0.00036 -0.00027 -0.00064 1.85384 A53 1.88181 0.00010 -0.00062 0.00003 -0.00059 1.88122 A54 1.96006 -0.00030 0.00156 0.00020 0.00177 1.96182 A55 1.90634 -0.00093 0.00041 0.00016 0.00057 1.90692 A56 1.94226 -0.00002 0.00036 -0.00006 0.00030 1.94257 A57 1.95431 -0.00022 -0.00006 -0.00005 -0.00010 1.95421 A58 1.86381 -0.00098 0.00025 0.00009 0.00035 1.86415 A59 1.94104 0.00021 0.00007 0.00024 0.00031 1.94134 A60 1.77701 0.00097 0.00007 -0.00042 -0.00035 1.77666 A61 1.95439 -0.00031 -0.00008 0.00002 -0.00006 1.95433 A62 1.96577 0.00035 -0.00026 0.00007 -0.00018 1.96558 A63 1.77291 -0.00010 0.00062 -0.00004 0.00057 1.77348 A64 1.97469 0.00003 0.00041 -0.00001 0.00040 1.97509 A65 1.91913 0.00003 -0.00077 -0.00003 -0.00080 1.91833 A66 1.94941 -0.00054 -0.00009 0.00008 -0.00000 1.94941 A67 1.94291 0.00060 -0.00019 -0.00014 -0.00033 1.94258 A68 1.90267 -0.00001 0.00003 0.00012 0.00015 1.90281 A69 1.98405 -0.00003 0.00040 0.00039 0.00079 1.98485 A70 2.10184 -0.00017 -0.00091 0.00000 -0.00090 2.10094 A71 2.19709 0.00021 0.00050 -0.00039 0.00011 2.19720 A72 2.26039 0.00051 0.00033 0.00010 0.00043 2.26082 A73 1.86909 -0.00019 -0.00012 -0.00001 -0.00013 1.86896 A74 2.15370 -0.00033 -0.00026 -0.00009 -0.00035 2.15335 A75 2.11439 0.00007 -0.00007 -0.00001 -0.00008 2.11431 A76 2.18022 -0.00005 0.00003 -0.00003 -0.00000 2.18022 A77 1.98855 -0.00002 0.00004 0.00004 0.00008 1.98862 A78 1.91790 0.00021 0.00020 -0.00003 0.00017 1.91807 A79 2.27327 -0.00058 -0.00070 0.00014 -0.00057 2.27271 A80 2.09149 0.00038 0.00058 -0.00011 0.00048 2.09196 A81 1.97499 0.00038 0.00003 0.00003 0.00005 1.97504 A82 2.10661 -0.00022 -0.00006 -0.00000 -0.00006 2.10655 A83 2.20157 -0.00017 0.00004 -0.00003 0.00001 2.20158 D1 -1.78262 -0.00041 -0.01034 -0.00245 -0.01279 -1.79541 D2 2.58051 -0.00060 -0.01065 -0.00283 -0.01348 2.56704 D3 0.30370 -0.00106 -0.00873 -0.00241 -0.01114 0.29256 D4 -3.10893 -0.00053 -0.00389 -0.00246 -0.00635 -3.11528 D5 -1.22454 -0.00011 -0.00617 -0.00198 -0.00815 -1.23270 D6 1.03611 0.00048 -0.00485 -0.00193 -0.00678 1.02934 D7 2.69364 0.00022 0.01090 0.00161 0.01251 2.70615 D8 0.79186 -0.00004 0.01086 0.00107 0.01193 0.80379 D9 -1.36753 -0.00017 0.00877 0.00081 0.00959 -1.35794 D10 -2.60341 -0.00190 -0.00191 -0.00108 -0.00299 -2.60640 D11 -0.76424 -0.00062 -0.00209 -0.00080 -0.00289 -0.76713 D12 1.50452 -0.00102 -0.00039 -0.00095 -0.00134 1.50318 D13 -2.91498 0.00144 0.02617 0.00233 0.02850 -2.88648 D14 1.52620 0.00012 0.02682 0.00227 0.02909 1.55529 D15 -0.77714 0.00062 0.02603 0.00238 0.02841 -0.74873 D16 0.86966 -0.00153 -0.00276 0.00190 -0.00086 0.86880 D17 2.61407 0.00159 -0.00465 0.00238 -0.00227 2.61180 D18 -1.36708 0.00002 -0.00476 0.00210 -0.00266 -1.36975 D19 -1.33933 -0.00013 -0.00241 0.00166 -0.00075 -1.34007 D20 3.09763 -0.00008 -0.00211 0.00100 -0.00111 3.09653 D21 0.90011 -0.00011 -0.00163 0.00141 -0.00022 0.89989 D22 0.84952 -0.00005 0.00515 -0.00075 0.00440 0.85392 D23 2.72970 -0.00002 0.00408 -0.00107 0.00302 2.73271 D24 -1.26214 -0.00005 0.00492 -0.00061 0.00432 -1.25783 D25 -1.75847 -0.00012 -0.01398 -0.00522 -0.01920 -1.77768 D26 2.64591 -0.00007 -0.01329 -0.00504 -0.01833 2.62758 D27 0.33266 -0.00007 -0.01461 -0.00550 -0.02011 0.31255 D28 2.71843 -0.00277 -0.02552 -0.00368 -0.02920 2.68923 D29 0.61689 -0.00126 -0.02689 -0.00386 -0.03075 0.58614 D30 -1.46609 -0.00049 -0.02672 -0.00373 -0.03045 -1.49654 D31 -1.15899 0.00030 -0.00455 -0.00080 -0.00535 -1.16434 D32 -3.08988 -0.00020 -0.00474 -0.00033 -0.00507 -3.09495 D33 1.04227 -0.00011 -0.00463 -0.00063 -0.00526 1.03701 D34 -2.53221 0.00049 0.00514 0.00167 0.00681 -2.52540 D35 -0.36176 -0.00038 0.00383 0.00158 0.00541 -0.35635 D36 1.71017 0.00016 0.00505 0.00164 0.00669 1.71686 D37 2.06959 0.00094 -0.00233 -0.00237 -0.00471 2.06488 D38 -0.05425 0.00063 -0.00315 -0.00240 -0.00555 -0.05980 D39 -2.13813 0.00088 -0.00306 -0.00221 -0.00526 -2.14340 D40 0.70821 0.00011 -0.00409 -0.00074 -0.00470 0.70351 D41 -2.45344 0.00025 -0.00422 -0.00059 -0.00468 -2.45813 D42 2.99740 -0.00001 0.00066 0.00005 0.00059 2.99799 D43 -0.16426 0.00014 0.00053 0.00020 0.00061 -0.16365 D44 0.43970 0.00116 -0.01530 0.00043 -0.01488 0.42483 D45 -1.61373 0.00056 -0.01511 0.00046 -0.01465 -1.62837 D46 2.50852 0.00107 -0.01531 0.00032 -0.01499 2.49353 D47 -2.73024 0.00074 0.00041 -0.00139 -0.00098 -2.73122 D48 1.49951 0.00014 0.00060 -0.00136 -0.00075 1.49876 D49 -0.66143 0.00065 0.00040 -0.00149 -0.00109 -0.66252 D50 -0.02869 0.00002 0.01739 -0.00183 0.01556 -0.01313 D51 3.10760 -0.00031 0.01167 -0.00208 0.00959 3.11719 D52 3.13682 0.00040 0.00414 -0.00029 0.00384 3.14067 D53 -0.01008 0.00007 -0.00158 -0.00054 -0.00213 -0.01220 D54 -3.10541 0.00010 -0.01076 0.00184 -0.00893 -3.11435 D55 0.04095 0.00020 -0.01126 0.00156 -0.00971 0.03125 D56 0.01371 -0.00019 0.00169 0.00040 0.00209 0.01580 D57 -3.12311 -0.00008 0.00120 0.00012 0.00132 -3.12180 D58 3.04193 0.00037 -0.00166 0.00082 -0.00084 3.04109 D59 -0.07831 0.00022 -0.00150 0.00066 -0.00084 -0.07915 D60 0.37518 0.00005 -0.00012 -0.00070 -0.00082 0.37436 D61 -2.74506 -0.00010 0.00004 -0.00086 -0.00082 -2.74589 D62 -3.09198 -0.00048 -0.00395 -0.00146 -0.00541 -3.09739 D63 0.05569 -0.00010 0.00260 -0.00118 0.00142 0.05711 D64 -0.42240 -0.00014 -0.00576 0.00008 -0.00568 -0.42808 D65 2.72527 0.00024 0.00079 0.00037 0.00116 2.72642 D66 -3.04465 -0.00027 -0.00019 0.00058 0.00039 -3.04427 D67 0.07426 -0.00011 -0.00034 0.00075 0.00041 0.07467 D68 3.10973 0.00007 0.00162 -0.00141 0.00022 3.10995 D69 -0.04040 -0.00013 0.00105 -0.00153 -0.00048 -0.04088 D70 0.00425 -0.00017 -0.00002 -0.00028 -0.00030 0.00395 D71 -3.10178 -0.00030 -0.00259 -0.00036 -0.00295 -3.10473 D72 -0.01116 0.00022 -0.00104 -0.00008 -0.00112 -0.01228 D73 3.12535 0.00011 -0.00052 0.00022 -0.00030 3.12505 D74 0.87106 0.00184 -0.00708 0.00052 -0.00656 0.86450 D75 2.93049 0.00214 -0.00753 0.00025 -0.00729 2.92320 D76 -1.18926 0.00123 -0.00568 0.00043 -0.00525 -1.19450 D77 2.96305 0.00047 -0.00549 0.00062 -0.00486 2.95818 D78 -1.26071 0.00077 -0.00594 0.00035 -0.00559 -1.26630 D79 0.90273 -0.00014 -0.00409 0.00054 -0.00355 0.89918 D80 -1.18708 -0.00015 -0.00606 0.00054 -0.00551 -1.19259 D81 0.87235 0.00016 -0.00652 0.00027 -0.00624 0.86611 D82 3.03579 -0.00075 -0.00466 0.00046 -0.00420 3.03159 D83 0.62703 0.00005 -0.00288 -0.00003 -0.00291 0.62412 D84 2.71901 -0.00063 -0.00241 0.00004 -0.00238 2.71663 D85 -1.43223 -0.00060 -0.00266 0.00016 -0.00249 -1.43472 D86 2.71242 0.00186 -0.00307 0.00013 -0.00294 2.70948 D87 -1.47878 0.00117 -0.00260 0.00020 -0.00240 -1.48119 D88 0.65316 0.00121 -0.00284 0.00032 -0.00252 0.65064 D89 -1.43815 0.00067 -0.00339 0.00017 -0.00323 -1.44137 D90 0.65383 -0.00002 -0.00292 0.00024 -0.00269 0.65114 D91 2.78578 0.00002 -0.00317 0.00036 -0.00280 2.78297 D92 -1.54070 0.00031 0.00084 0.00236 0.00320 -1.53750 D93 0.44446 -0.00039 0.00115 0.00222 0.00337 0.44784 D94 2.54852 0.00044 0.00085 0.00207 0.00292 2.55144 D95 2.64654 -0.00133 0.00201 0.00253 0.00454 2.65108 D96 -1.65148 -0.00204 0.00232 0.00239 0.00471 -1.64677 D97 0.45258 -0.00120 0.00202 0.00223 0.00425 0.45684 D98 0.50322 0.00011 0.00007 0.00221 0.00228 0.50550 D99 2.48839 -0.00059 0.00038 0.00207 0.00245 2.49084 D100 -1.69074 0.00024 0.00008 0.00191 0.00199 -1.68874 D101 1.41527 -0.00021 0.00101 -0.00154 -0.00052 1.41475 D102 -0.69450 0.00007 0.00021 -0.00154 -0.00133 -0.69583 D103 -2.82587 0.00003 0.00037 -0.00166 -0.00129 -2.82715 D104 -0.63624 -0.00001 0.00094 -0.00133 -0.00039 -0.63663 D105 -2.74602 0.00027 0.00014 -0.00134 -0.00119 -2.74721 D106 1.40580 0.00023 0.00030 -0.00145 -0.00115 1.40465 D107 -2.73232 -0.00040 0.00112 -0.00113 -0.00002 -2.73234 D108 1.44109 -0.00012 0.00031 -0.00114 -0.00082 1.44027 D109 -0.69027 -0.00016 0.00047 -0.00125 -0.00078 -0.69105 D110 0.00403 0.00006 0.00105 0.00053 0.00159 0.00561 D111 3.11433 0.00015 0.00328 0.00061 0.00390 3.11823 D112 3.14072 -0.00024 -0.00422 0.00030 -0.00392 3.13679 D113 -0.03217 -0.00015 -0.00199 0.00038 -0.00161 -0.03378 D114 -0.02700 0.00018 0.00227 0.00092 0.00320 -0.02381 D115 -3.13004 0.00004 -0.00050 0.00083 0.00033 -3.12971 D116 3.12350 0.00040 0.00287 0.00106 0.00393 3.12743 D117 0.02046 0.00026 0.00009 0.00097 0.00106 0.02152 Item Value Threshold Converged? Maximum Force 0.003833 0.002500 NO RMS Force 0.000805 0.001667 YES Maximum Displacement 0.115027 0.010000 NO RMS Displacement 0.024802 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.875598 0.000000 3 P 2.766765 5.238937 0.000000 4 O 1.598572 1.661830 4.088400 0.000000 5 O 1.630430 3.731842 1.659498 2.549200 0.000000 6 O 3.916372 1.598287 6.474230 2.427032 4.903998 7 O 1.579091 4.010747 3.256068 2.481573 2.557757 8 O 3.126034 1.605631 5.548940 2.566364 4.340923 9 O 3.301562 5.376439 1.585839 4.634397 2.555463 10 O 4.065373 6.162065 1.587380 5.090344 2.557767 11 O 8.628891 6.240982 10.999821 7.045751 9.349359 12 O 6.160402 4.292694 8.750604 4.706947 7.190166 13 O 1.497615 3.157833 3.169182 2.598037 2.558802 14 O 3.654842 1.470231 5.414301 2.643277 3.941397 15 O 3.074275 5.896340 1.486746 4.515787 2.553399 16 O 8.532187 8.177924 11.016420 8.112989 10.111738 17 N 4.095201 3.992532 6.671618 3.857715 5.719721 18 N 7.520433 5.969741 10.232464 6.319078 8.813778 19 N 5.439435 4.300443 8.186499 4.519006 6.910542 20 N 6.312085 6.013175 8.845111 5.944120 7.916825 21 N 8.873234 7.752963 11.555682 7.933932 10.305977 22 C 5.301482 2.644494 7.785482 3.819528 6.199064 23 C 7.450692 5.552667 10.097681 6.054100 8.564402 24 C 6.216562 3.870605 8.687408 4.655582 7.059901 25 C 7.682727 5.169770 10.163937 6.139077 8.537233 26 C 8.067913 5.750548 10.711373 6.625382 9.143826 27 C 5.259216 4.734631 7.905968 4.736770 6.847446 28 C 6.729250 5.496281 9.458745 5.731335 8.154688 29 C 7.531580 7.008157 10.105661 6.998462 9.102023 30 C 7.672854 6.719502 10.352307 6.850072 9.164501 31 C 8.754455 7.341661 11.453139 7.627522 10.083964 32 H 2.125985 4.853305 2.781664 3.325406 2.612333 33 H 2.665700 2.165029 4.854732 2.652205 3.858640 34 H 4.541775 6.757457 2.144679 5.534291 3.083192 35 H 2.875012 4.810119 2.137978 4.209975 2.628600 36 H 8.592779 6.188506 10.813484 6.994714 9.154086 37 H 3.722523 3.179428 6.356221 3.359964 5.308639 38 H 4.437903 4.744481 6.788818 4.527779 6.058963 39 H 4.777098 3.475021 7.524420 3.677779 6.149581 40 H 5.558318 2.739830 7.816806 4.103911 6.228191 41 H 5.695914 3.081155 8.272370 4.363869 6.764639 42 H 8.145512 6.360119 10.711307 6.726354 9.166498 43 H 6.197664 4.014056 8.471714 4.601796 6.818965 44 H 7.920252 5.205465 10.338393 6.407850 8.725524 45 H 9.155088 6.829722 11.795791 7.708267 10.222402 46 H 7.849027 5.498507 10.537965 6.502994 9.024935 47 H 9.617805 8.083297 12.295211 8.409306 10.877678 6 7 8 9 10 6 O 0.000000 7 O 4.589215 0.000000 8 O 2.513763 4.206230 0.000000 9 O 6.818158 4.184736 5.369928 0.000000 10 O 7.393290 4.571343 6.727218 2.456820 0.000000 11 O 4.844402 9.037588 7.084189 11.481179 11.619925 12 O 2.696514 6.297893 4.928125 9.313957 9.642995 13 O 4.417978 2.653133 2.698460 2.964426 4.591251 14 O 2.627286 5.005322 2.636878 5.402468 6.024480 15 O 6.922397 2.813508 6.067347 2.657843 2.630345 16 O 7.298795 7.949166 7.481690 11.364679 12.450683 17 N 3.793667 3.982294 3.140207 6.867461 8.114339 18 N 4.485432 7.392235 6.065417 10.736050 11.326599 19 N 3.228335 5.360298 4.006165 8.554866 9.441838 20 N 5.345005 5.893785 5.246477 9.125683 10.288891 21 N 6.420416 8.487136 7.532900 12.046713 12.788339 22 C 1.448599 6.036797 3.352723 8.019179 8.619101 23 C 3.969102 7.512199 5.965721 10.620825 11.039956 24 C 2.396090 6.679552 4.715764 9.131569 9.446595 25 C 3.782894 8.183451 5.830353 10.518495 10.908021 26 C 4.273249 8.390275 6.082485 11.055971 11.621594 27 C 4.064597 5.023136 4.068575 8.194980 9.297163 28 C 4.214807 6.531746 5.316914 9.898165 10.675267 29 C 6.086424 7.050483 6.387371 10.464562 11.504702 30 C 5.534059 7.302887 6.360468 10.784618 11.644677 31 C 5.875762 8.490794 7.347605 11.982219 12.580308 32 H 5.545793 0.990887 5.002700 3.842339 4.098099 33 H 3.342844 3.843523 0.990950 4.530088 6.110635 34 H 7.862967 4.752185 7.393501 3.284796 0.972657 35 H 6.261912 3.886604 4.579442 0.983121 3.307368 36 H 4.925456 9.087763 7.194217 11.305558 11.312164 37 H 3.170045 4.006216 2.162647 6.415683 7.751346 38 H 4.740236 4.230608 3.697955 6.879546 8.307413 39 H 2.295791 4.810667 3.495465 7.957867 8.691863 40 H 2.091749 6.502118 3.617544 7.955857 8.504920 41 H 2.066392 6.425276 3.248566 8.364104 9.230086 42 H 4.762008 8.102740 6.920759 11.347978 11.574349 43 H 2.703243 6.652169 5.158546 9.034649 9.073001 44 H 4.041691 8.605730 5.787432 10.545127 11.053322 45 H 5.358046 9.443547 7.143141 12.146218 12.689563 46 H 4.155526 8.247056 5.558125 10.747077 11.538910 47 H 6.554096 9.371536 8.209081 12.863254 13.355743 11 12 13 14 15 11 O 0.000000 12 O 3.108094 0.000000 13 O 9.260133 6.823727 0.000000 14 O 6.479571 5.170559 3.867335 0.000000 15 O 11.451638 8.940604 3.571037 6.377383 0.000000 16 O 8.911728 6.414548 8.554862 9.588960 10.490653 17 N 7.687807 4.774201 3.968841 5.428353 6.461786 18 N 4.346298 2.334608 7.973487 7.066778 10.186665 19 N 5.714253 2.847178 5.685114 5.647811 8.103537 20 N 7.989404 5.168159 6.273740 7.444906 8.444699 21 N 6.405594 4.541893 9.198278 8.990438 11.278332 22 C 3.751471 2.420781 5.657272 3.155910 8.326282 23 C 2.920819 1.426873 8.010182 6.425181 10.225389 24 C 2.461061 1.434613 6.813179 4.381075 9.112124 25 C 1.419875 2.386392 8.156054 5.518392 10.625973 26 C 2.368138 2.352321 8.448678 6.395607 11.008315 27 C 7.102203 4.202159 5.294756 6.166393 7.659873 28 C 5.412155 2.846955 7.052094 6.761898 9.321221 29 C 7.852240 5.258753 7.608219 8.409200 9.684718 30 C 6.534967 4.160403 7.913592 8.036696 10.064645 31 C 5.171861 3.646059 9.188192 8.458905 11.303219 32 H 9.989002 7.270532 3.005227 5.718167 1.975014 33 H 8.034106 5.797796 1.853306 3.010935 5.374804 34 H 11.960342 9.947635 5.244777 6.700208 2.687548 35 H 11.015295 8.781255 2.161718 4.972463 2.982374 36 H 0.970220 3.594597 9.275847 6.228084 11.356772 37 H 7.336023 4.607291 3.453452 4.562036 6.372292 38 H 8.675593 5.770629 4.082303 6.133549 6.458039 39 H 5.233482 2.254248 5.187472 4.799999 7.545881 40 H 3.972458 3.366618 5.864480 2.696381 8.536876 41 H 4.122644 2.766018 5.808563 3.717037 8.764746 42 H 2.793026 2.073184 8.837036 7.166594 10.802068 43 H 2.561601 2.054737 6.976399 4.319832 8.944743 44 H 2.087463 3.293112 8.247055 5.341533 10.922908 45 H 2.499754 3.299059 9.533904 7.419660 12.081525 46 H 3.314506 2.787262 8.042303 6.203185 10.842926 47 H 4.983214 4.093451 10.114102 9.104799 12.179322 16 17 18 19 20 16 O 0.000000 17 N 4.625750 0.000000 18 N 4.599760 4.806757 0.000000 19 N 4.088570 2.329676 2.490258 0.000000 20 N 2.300872 2.327276 4.092658 2.393692 0.000000 21 N 3.060226 5.462743 2.253701 3.579517 3.765906 22 C 7.638344 4.725051 4.224922 3.627027 5.908935 23 C 6.023478 5.438711 1.451788 3.185946 5.249926 24 C 7.611787 5.442770 3.525722 3.807918 6.200148 25 C 8.046854 6.519353 3.691958 4.642654 6.936798 26 C 6.830692 6.097382 2.530619 3.964164 6.028768 27 C 3.475410 1.388283 3.665908 1.393905 1.293419 28 C 3.599140 3.567922 1.375011 1.377909 2.733422 29 C 1.218634 3.650238 3.607618 2.870818 1.420671 30 C 2.385361 4.103192 2.214785 2.426884 2.422321 31 C 4.269023 5.747027 1.395727 3.551808 4.496161 32 H 8.629722 4.776893 8.337864 6.293850 6.630056 33 H 7.870957 3.339613 6.887282 4.679704 5.586377 34 H 12.701055 8.525408 11.614298 9.801915 10.610037 35 H 10.600795 6.079509 10.090640 7.840483 8.346767 36 H 9.699080 8.110614 5.160767 6.293060 8.633965 37 H 5.417953 1.015051 4.979241 2.532800 3.137159 38 H 4.605797 1.012998 5.624520 3.201024 2.413374 39 H 5.046992 2.522239 2.789479 1.014912 3.262671 40 H 8.696392 5.571556 5.254704 4.690283 6.919504 41 H 7.095172 4.416839 3.979548 3.282728 5.419462 42 H 6.565428 6.329437 2.063269 4.088389 6.024687 43 H 8.422089 6.066989 4.323238 4.598489 6.975246 44 H 8.658490 6.889042 4.533622 5.207465 7.455298 45 H 7.246495 7.056481 3.036834 4.858249 6.745983 46 H 6.397920 5.576975 2.660075 3.587530 5.508390 47 H 5.189013 6.788374 2.159384 4.544344 5.575069 21 22 23 24 25 21 N 0.000000 22 C 6.321284 0.000000 23 C 3.636922 3.416363 0.000000 24 C 5.770926 1.524835 2.352530 0.000000 25 C 5.835656 2.553572 2.375218 1.547998 0.000000 26 C 4.476182 3.241658 1.536075 2.387571 1.528650 27 C 4.085158 4.708165 4.549936 5.113868 5.995146 28 C 2.261653 4.292894 2.562269 4.034372 4.525535 29 C 2.587700 6.429923 4.977165 6.430625 6.939059 30 C 1.383998 5.646256 3.642236 5.381126 5.732259 31 C 1.303721 5.590225 2.529017 4.815727 4.736412 32 H 9.345484 6.992662 8.483474 7.645101 9.157342 33 H 8.227351 4.303359 6.866053 5.640056 6.803616 34 H 13.031759 9.124777 11.342540 9.833043 11.324097 35 H 11.348645 7.443435 10.037470 8.625070 9.974949 36 H 7.283109 3.861848 3.712190 2.685244 1.961754 37 H 5.945992 4.070395 5.384482 5.016226 6.095046 38 H 5.982866 5.675604 6.369044 6.445213 7.487749 39 H 4.320872 2.871109 3.030401 3.092363 4.181270 40 H 7.373686 1.094615 4.324215 2.169151 2.911983 41 H 5.902501 1.095276 3.413468 2.178307 2.742682 42 H 3.917440 4.239314 1.096378 2.928260 2.803573 43 H 6.562046 2.151948 3.089653 1.096663 2.198261 44 H 6.599035 2.627261 3.348210 2.209287 1.100084 45 H 4.635730 4.281321 2.207091 3.349732 2.182400 46 H 4.388096 3.135048 2.168767 2.802758 2.179735 47 H 2.129954 6.119086 2.798517 5.146782 4.820139 26 27 28 29 30 26 C 0.000000 27 C 5.296972 0.000000 28 C 3.494092 2.331576 0.000000 29 C 5.804921 2.377413 2.464374 0.000000 30 C 4.519800 2.718449 1.378705 1.468436 0.000000 31 C 3.397138 4.453552 2.193988 3.578291 2.134822 32 H 9.379600 5.857317 7.451318 7.805871 8.153071 33 H 7.053034 4.495580 6.036675 6.841863 6.987692 34 H 12.023718 9.657883 10.983854 11.782820 11.920461 35 H 10.429811 7.429195 9.203168 9.706573 10.062523 36 H 3.225201 7.662022 6.142701 8.603554 7.332183 37 H 5.840637 2.047496 3.880190 4.383195 4.636537 38 H 7.006803 1.987730 4.313955 3.833162 4.599140 39 H 3.831118 2.094961 2.075319 3.833588 3.304169 40 H 3.924862 5.700141 5.378463 7.491436 6.724698 41 H 3.007824 4.297333 3.925858 5.918657 5.192183 42 H 2.176931 5.411023 3.324030 5.607663 4.209854 43 H 3.289134 5.856263 4.863497 7.241544 6.202997 44 H 2.200117 6.481343 5.231053 7.550038 6.427188 45 H 1.091881 6.152869 4.167466 6.330925 4.973339 46 H 1.094782 4.800334 3.261175 5.375021 4.239333 47 H 3.503141 5.518431 3.223380 4.606885 3.192457 31 32 33 34 35 31 C 0.000000 32 H 9.400342 0.000000 33 H 8.137237 4.505430 0.000000 34 H 12.829504 4.178320 6.814038 0.000000 35 H 11.324319 3.702588 3.682532 4.113935 0.000000 36 H 6.063924 10.010867 8.114178 11.650072 10.902113 37 H 6.063821 4.842984 2.461500 8.253629 5.593253 38 H 6.437575 4.873659 3.672200 8.720619 6.057940 39 H 4.050045 5.783874 4.221115 9.050517 7.302281 40 H 6.597248 7.408529 4.506278 9.064125 7.431882 41 H 5.279699 7.387265 4.239476 9.782959 7.687426 42 H 2.681501 9.048634 7.802947 11.807023 10.822841 43 H 5.567402 7.573212 6.008066 9.402101 8.635919 44 H 5.569016 9.570459 6.763871 11.546011 9.980528 45 H 3.490919 10.431037 8.116224 13.079507 11.518307 46 H 3.547962 9.235244 6.523180 12.003954 10.050973 47 H 1.082641 10.285770 9.038171 13.585082 12.231992 36 37 38 39 40 36 H 0.000000 37 H 7.688942 0.000000 38 H 9.111382 1.697500 0.000000 39 H 5.691497 2.477823 3.516437 0.000000 40 H 3.849032 4.809057 6.478239 3.923149 0.000000 41 H 4.413549 3.739427 5.307525 2.788982 1.788677 42 H 3.585018 6.343265 7.255591 3.907667 5.054915 43 H 2.437889 5.645949 7.075385 3.766676 2.443840 44 H 2.341361 6.332897 7.821488 4.757496 2.645784 45 H 3.438797 6.847829 7.933236 4.833199 4.865892 46 H 4.079900 5.267207 6.423246 3.604636 3.846969 47 H 5.904437 7.060525 7.505251 4.932828 7.054654 41 42 43 44 45 41 H 0.000000 42 H 4.393664 0.000000 43 H 3.072230 3.363071 0.000000 44 H 2.662263 3.867387 2.808968 0.000000 45 H 4.023157 2.437135 4.121084 2.709234 0.000000 46 H 2.542012 3.057613 3.852386 2.448527 1.780454 47 H 5.873686 2.582574 5.815932 5.678171 3.288350 46 47 46 H 0.000000 47 H 3.873062 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.100217 0.375007 -0.154380 2 15 0 -1.139013 -1.445797 0.897958 3 15 0 -5.831714 0.343147 -0.593582 4 8 0 -1.866611 -0.622865 -0.349064 5 8 0 -4.393717 -0.483004 -0.653355 6 8 0 0.320591 -1.488858 0.248170 7 8 0 -2.849694 1.459121 -1.274854 8 8 0 -1.000069 -0.335445 2.049419 9 8 0 -6.212802 0.331978 0.945746 10 8 0 -6.887062 -0.683123 -1.187539 11 8 0 4.181900 -4.202190 -0.845614 12 8 0 2.722185 -1.461381 -0.977709 13 8 0 -3.306146 0.822331 1.259956 14 8 0 -1.769914 -2.726773 1.248163 15 8 0 -5.657308 1.639292 -1.300693 16 8 0 4.277179 4.644437 0.225376 17 7 0 0.382654 2.245350 0.914309 18 7 0 4.398313 0.135382 -0.675481 19 7 0 2.279757 1.076994 0.233624 20 7 0 2.363560 3.434990 0.636855 21 7 0 5.597731 2.043260 -0.699287 22 6 0 1.331486 -2.381422 0.777187 23 6 0 4.131251 -1.281811 -0.842600 24 6 0 2.307291 -2.685134 -0.354487 25 6 0 3.599135 -3.373438 0.149173 26 6 0 4.536604 -2.180440 0.335399 27 6 0 1.733261 2.306179 0.598889 28 6 0 3.585419 1.138400 -0.202392 29 6 0 3.712895 3.564408 0.211586 30 6 0 4.326795 2.300731 -0.215675 31 6 0 5.607387 0.767808 -0.969134 32 1 0 -3.710066 1.883776 -1.522413 33 1 0 -1.862750 0.130249 2.193965 34 1 0 -7.111073 -0.471264 -2.110034 35 1 0 -5.445245 0.613589 1.491711 36 1 0 3.588215 -4.949857 -1.018415 37 1 0 0.087163 1.435289 1.449860 38 1 0 0.063809 3.126019 1.300218 39 1 0 1.676346 0.331276 -0.097803 40 1 0 0.862497 -3.300843 1.141738 41 1 0 1.829051 -1.869876 1.608079 42 1 0 4.636413 -1.602922 -1.761155 43 1 0 1.802013 -3.293477 -1.114278 44 1 0 3.431754 -3.929869 1.083278 45 1 0 5.585388 -2.482560 0.304108 46 1 0 4.341699 -1.665369 1.281581 47 1 0 6.437442 0.208818 -1.382231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2061547 0.0643998 0.0529882 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4109.4814048587 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66995050 A.U. after 11 cycles Convg = 0.8869D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003330658 RMS 0.000828496 Step number 66 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.09D+00 RLast= 9.83D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00266 0.00382 0.00414 0.00522 0.00716 Eigenvalues --- 0.00827 0.01070 0.01167 0.01273 0.01620 Eigenvalues --- 0.01792 0.02039 0.02278 0.02329 0.02364 Eigenvalues --- 0.02668 0.02728 0.02933 0.03089 0.03143 Eigenvalues --- 0.03493 0.03584 0.03704 0.04188 0.04477 Eigenvalues --- 0.04887 0.04969 0.05153 0.05266 0.05471 Eigenvalues --- 0.05614 0.05659 0.05976 0.06055 0.06489 Eigenvalues --- 0.06826 0.07260 0.07533 0.07653 0.08620 Eigenvalues --- 0.09092 0.10885 0.11396 0.11662 0.12091 Eigenvalues --- 0.13754 0.14303 0.14511 0.14636 0.15057 Eigenvalues --- 0.15317 0.15598 0.15796 0.15957 0.16002 Eigenvalues --- 0.16049 0.16430 0.16485 0.16784 0.16868 Eigenvalues --- 0.17490 0.17880 0.18243 0.18788 0.20153 Eigenvalues --- 0.20703 0.20928 0.21543 0.22105 0.22874 Eigenvalues --- 0.23359 0.23795 0.24483 0.24543 0.24969 Eigenvalues --- 0.24991 0.25038 0.25312 0.25757 0.26460 Eigenvalues --- 0.27116 0.27669 0.28015 0.28648 0.32967 Eigenvalues --- 0.33907 0.34070 0.34273 0.34315 0.34363 Eigenvalues --- 0.34385 0.34492 0.37422 0.38583 0.39590 Eigenvalues --- 0.40496 0.41714 0.43638 0.44213 0.45421 Eigenvalues --- 0.47808 0.49022 0.51076 0.51631 0.54048 Eigenvalues --- 0.55362 0.55830 0.58389 0.59935 0.61234 Eigenvalues --- 0.61404 0.61839 0.63224 0.65964 0.67225 Eigenvalues --- 0.71719 0.74765 0.77029 0.79315 0.79423 Eigenvalues --- 0.81630 0.90609 0.91658 0.92672 0.95706 Eigenvalues --- 0.96678 0.98155 1.00009 1.00284 1.02001 Eigenvalues --- 1.02268 1.17859 1.41240 1.96923 10.75886 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.52271 -1.53463 -1.42646 2.13246 -0.60166 DIIS coeff's: -0.02253 -0.05473 -0.01517 Cosine: 0.691 > 0.490 Length: 1.978 GDIIS step was calculated using 8 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.02550792 RMS(Int)= 0.00017759 Iteration 2 RMS(Cart)= 0.00045890 RMS(Int)= 0.00003011 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02086 -0.00021 0.00217 0.00028 0.00245 3.02331 R2 3.08107 -0.00063 -0.00157 -0.00072 -0.00229 3.07878 R3 2.98405 -0.00038 0.00063 0.00013 0.00076 2.98481 R4 2.83008 -0.00042 -0.00029 0.00018 -0.00010 2.82998 R5 3.14040 0.00131 0.00018 0.00084 0.00102 3.14143 R6 3.02033 0.00114 0.00019 0.00005 0.00024 3.02057 R7 3.03420 -0.00011 -0.00126 -0.00019 -0.00144 3.03276 R8 2.77833 0.00002 0.00008 0.00004 0.00011 2.77844 R9 3.13600 -0.00058 0.00192 0.00019 0.00211 3.13811 R10 2.99680 0.00070 -0.00011 0.00009 -0.00002 2.99678 R11 2.99971 0.00023 0.00064 0.00011 0.00075 3.00046 R12 2.80954 -0.00018 -0.00037 -0.00010 -0.00047 2.80907 R13 2.73745 0.00109 -0.00235 0.00010 -0.00225 2.73521 R14 1.87251 -0.00043 -0.00151 -0.00007 -0.00157 1.87093 R15 1.87262 0.00013 0.00055 0.00001 0.00056 1.87319 R16 1.85783 -0.00043 -0.00040 0.00019 -0.00021 1.85762 R17 1.83806 0.00005 0.00034 -0.00004 0.00030 1.83835 R18 2.68317 -0.00008 -0.00017 -0.00015 -0.00032 2.68285 R19 1.83345 0.00001 -0.00005 0.00001 -0.00003 1.83342 R20 2.69640 0.00154 -0.00093 0.00021 -0.00072 2.69568 R21 2.71103 0.00107 0.00071 -0.00010 0.00061 2.71163 R22 2.30288 0.00019 0.00012 0.00010 0.00022 2.30311 R23 2.62348 -0.00284 -0.00643 0.00033 -0.00609 2.61738 R24 1.91817 -0.00006 -0.00080 0.00033 -0.00047 1.91770 R25 1.91429 0.00025 -0.00071 0.00026 -0.00045 1.91384 R26 2.74348 0.00034 0.00132 -0.00015 0.00117 2.74465 R27 2.59839 0.00011 0.00007 -0.00003 0.00004 2.59843 R28 2.63754 0.00029 0.00049 -0.00007 0.00042 2.63796 R29 2.63410 0.00043 0.00123 -0.00025 0.00098 2.63508 R30 2.60387 -0.00061 -0.00022 -0.00019 -0.00041 2.60346 R31 1.91791 -0.00012 -0.00015 -0.00007 -0.00022 1.91768 R32 2.44421 0.00009 0.00123 -0.00003 0.00120 2.44540 R33 2.68468 -0.00137 -0.00035 -0.00042 -0.00077 2.68391 R34 2.61538 -0.00038 0.00021 -0.00004 0.00018 2.61555 R35 2.46367 -0.00051 -0.00007 -0.00001 -0.00008 2.46360 R36 2.88152 0.00085 0.00068 -0.00016 0.00052 2.88204 R37 2.06852 0.00001 0.00006 -0.00006 0.00000 2.06852 R38 2.06977 -0.00004 0.00003 -0.00001 0.00002 2.06979 R39 2.90276 -0.00020 0.00005 -0.00000 0.00005 2.90281 R40 2.07185 -0.00002 0.00001 -0.00005 -0.00004 2.07182 R41 2.92529 0.00009 0.00003 -0.00001 0.00002 2.92532 R42 2.07239 -0.00001 -0.00011 0.00001 -0.00009 2.07230 R43 2.88873 -0.00090 -0.00016 0.00006 -0.00009 2.88864 R44 2.07886 -0.00000 0.00003 -0.00001 0.00002 2.07888 R45 2.06336 0.00001 -0.00004 0.00003 -0.00001 2.06335 R46 2.06884 -0.00001 -0.00002 -0.00004 -0.00006 2.06878 R47 2.60537 0.00043 -0.00013 0.00002 -0.00011 2.60526 R48 2.77494 -0.00009 0.00019 -0.00001 0.00018 2.77512 R49 2.04589 -0.00003 0.00001 -0.00002 -0.00001 2.04589 A1 1.81981 0.00010 0.00059 0.00049 0.00108 1.82089 A2 1.79232 0.00062 -0.00174 0.00024 -0.00150 1.79082 A3 1.99059 -0.00079 -0.00081 -0.00041 -0.00123 1.98937 A4 1.84419 -0.00018 0.00073 0.00025 0.00097 1.84517 A5 1.91465 -0.00018 0.00154 -0.00007 0.00147 1.91612 A6 2.07929 0.00045 -0.00024 -0.00034 -0.00058 2.07871 A7 1.67912 0.00298 -0.00070 0.00055 -0.00015 1.67897 A8 1.80655 0.00050 -0.00012 -0.00056 -0.00068 1.80587 A9 2.00679 -0.00176 0.00065 0.00001 0.00066 2.00745 A10 1.80407 0.00029 0.00083 -0.00052 0.00031 1.80437 A11 2.05471 -0.00157 -0.00106 -0.00007 -0.00113 2.05358 A12 2.05876 0.00029 0.00030 0.00051 0.00081 2.05958 A13 1.81284 -0.00003 -0.00034 -0.00043 -0.00077 1.81207 A14 1.81395 0.00006 -0.00181 -0.00030 -0.00211 1.81184 A15 1.89149 -0.00004 0.00031 0.00018 0.00049 1.89198 A16 1.77101 0.00000 0.00126 0.00058 0.00184 1.77285 A17 2.08977 0.00001 0.00047 -0.00003 0.00043 2.09020 A18 2.05292 0.00001 -0.00024 -0.00009 -0.00033 2.05259 A19 2.15988 0.00322 -0.00198 -0.00103 -0.00301 2.15687 A20 1.99814 -0.00017 -0.00163 0.00001 -0.00162 1.99652 A21 2.10067 -0.00333 0.00501 -0.00084 0.00417 2.10483 A22 1.91107 -0.00014 0.00081 0.00018 0.00099 1.91206 A23 1.93292 -0.00004 -0.00080 -0.00044 -0.00124 1.93168 A24 1.92775 -0.00000 0.00045 -0.00057 -0.00012 1.92762 A25 1.94676 -0.00002 -0.00156 -0.00026 -0.00183 1.94494 A26 1.90015 -0.00001 -0.00011 0.00002 -0.00009 1.90006 A27 1.93030 -0.00044 0.00082 -0.00005 0.00077 1.93107 A28 2.02422 -0.00009 0.00496 -0.00023 0.00453 2.02876 A29 1.93336 0.00029 0.00098 -0.00016 0.00062 1.93398 A30 1.98360 -0.00024 -0.00072 0.00029 -0.00073 1.98287 A31 2.26912 0.00234 0.00055 -0.00022 0.00037 2.26949 A32 2.18640 -0.00205 -0.00042 0.00018 -0.00020 2.18620 A33 1.82760 -0.00029 -0.00015 0.00001 -0.00012 1.82747 A34 1.99888 -0.00018 0.00078 0.00001 0.00079 1.99967 A35 2.09487 0.00019 0.00037 0.00005 0.00042 2.09528 A36 2.08608 0.00015 0.00057 0.00021 0.00079 2.08687 A37 2.13360 0.00004 0.00013 0.00020 0.00033 2.13394 A38 1.83499 -0.00012 0.00002 -0.00005 -0.00003 1.83496 A39 1.87368 0.00333 -0.00017 0.00027 0.00010 1.87378 A40 1.91790 -0.00196 0.00079 -0.00011 0.00068 1.91858 A41 1.88208 -0.00020 -0.00026 -0.00016 -0.00042 1.88166 A42 1.93270 -0.00197 0.00088 -0.00006 0.00081 1.93351 A43 1.94478 0.00049 -0.00064 0.00001 -0.00063 1.94415 A44 1.91164 0.00035 -0.00059 0.00005 -0.00054 1.91110 A45 1.89168 0.00228 0.00033 0.00009 0.00042 1.89210 A46 1.83339 0.00016 -0.00005 0.00048 0.00043 1.83383 A47 1.91645 -0.00097 -0.00044 0.00009 -0.00035 1.91610 A48 2.02001 -0.00193 -0.00151 0.00001 -0.00150 2.01851 A49 1.87296 -0.00033 0.00029 -0.00030 -0.00001 1.87295 A50 1.92792 0.00082 0.00136 -0.00034 0.00102 1.92894 A51 1.91514 0.00180 -0.00145 0.00026 -0.00120 1.91394 A52 1.85384 -0.00053 -0.00070 0.00008 -0.00063 1.85322 A53 1.88122 0.00013 -0.00060 0.00011 -0.00049 1.88073 A54 1.96182 -0.00033 0.00205 -0.00049 0.00156 1.96339 A55 1.90692 -0.00095 0.00059 -0.00014 0.00045 1.90736 A56 1.94257 -0.00003 -0.00007 0.00023 0.00016 1.94273 A57 1.95421 -0.00025 0.00001 -0.00034 -0.00034 1.95388 A58 1.86415 -0.00103 0.00046 0.00002 0.00047 1.86463 A59 1.94134 0.00022 0.00032 -0.00013 0.00019 1.94153 A60 1.77666 0.00106 -0.00035 0.00028 -0.00008 1.77659 A61 1.95433 -0.00032 -0.00013 0.00009 -0.00004 1.95428 A62 1.96558 0.00034 -0.00033 0.00012 -0.00021 1.96537 A63 1.77348 -0.00014 0.00059 0.00004 0.00063 1.77412 A64 1.97509 0.00004 0.00066 -0.00002 0.00063 1.97572 A65 1.91833 0.00005 -0.00122 -0.00004 -0.00126 1.91707 A66 1.94941 -0.00051 0.00027 0.00030 0.00056 1.94997 A67 1.94258 0.00060 -0.00064 -0.00020 -0.00085 1.94174 A68 1.90281 -0.00002 0.00030 -0.00007 0.00023 1.90304 A69 1.98485 -0.00009 0.00134 -0.00000 0.00134 1.98619 A70 2.10094 -0.00010 -0.00013 0.00013 -0.00001 2.10094 A71 2.19720 0.00019 -0.00120 -0.00014 -0.00134 2.19586 A72 2.26082 0.00050 0.00007 -0.00008 0.00001 2.26083 A73 1.86896 -0.00018 0.00013 -0.00003 0.00009 1.86905 A74 2.15335 -0.00032 -0.00027 0.00012 -0.00013 2.15322 A75 2.11431 0.00008 0.00000 0.00011 0.00012 2.11442 A76 2.18022 -0.00005 -0.00037 -0.00010 -0.00047 2.17975 A77 1.98862 -0.00002 0.00036 -0.00001 0.00035 1.98897 A78 1.91807 0.00020 0.00001 0.00004 0.00005 1.91812 A79 2.27271 -0.00050 -0.00005 0.00017 0.00011 2.27282 A80 2.09196 0.00031 0.00012 -0.00019 -0.00008 2.09189 A81 1.97504 0.00040 -0.00003 0.00005 0.00001 1.97505 A82 2.10655 -0.00022 -0.00015 0.00003 -0.00011 2.10644 A83 2.20158 -0.00018 0.00018 -0.00009 0.00010 2.20168 D1 -1.79541 -0.00031 -0.01721 -0.00235 -0.01956 -1.81497 D2 2.56704 -0.00037 -0.01758 -0.00287 -0.02044 2.54659 D3 0.29256 -0.00090 -0.01538 -0.00234 -0.01772 0.27484 D4 -3.11528 -0.00048 -0.00760 -0.00122 -0.00882 -3.12410 D5 -1.23270 0.00018 -0.00903 -0.00068 -0.00971 -1.24241 D6 1.02934 0.00050 -0.00780 -0.00098 -0.00878 1.02056 D7 2.70615 0.00012 0.01088 0.00116 0.01204 2.71819 D8 0.80379 -0.00016 0.01065 0.00045 0.01111 0.81489 D9 -1.35794 -0.00008 0.00812 0.00057 0.00869 -1.34925 D10 -2.60640 -0.00173 -0.00330 -0.00187 -0.00516 -2.61156 D11 -0.76713 -0.00051 -0.00264 -0.00236 -0.00500 -0.77213 D12 1.50318 -0.00096 -0.00188 -0.00214 -0.00402 1.49916 D13 -2.88648 0.00155 0.02521 0.00120 0.02640 -2.86008 D14 1.55529 0.00016 0.02537 0.00173 0.02710 1.58238 D15 -0.74873 0.00074 0.02503 0.00156 0.02659 -0.72215 D16 0.86880 -0.00162 0.00524 0.00127 0.00651 0.87531 D17 2.61180 0.00179 0.00470 0.00154 0.00625 2.61805 D18 -1.36975 0.00011 0.00424 0.00137 0.00562 -1.36413 D19 -1.34007 -0.00006 0.00091 -0.00019 0.00073 -1.33935 D20 3.09653 -0.00008 0.00026 -0.00057 -0.00032 3.09621 D21 0.89989 -0.00010 0.00144 -0.00039 0.00105 0.90094 D22 0.85392 -0.00009 0.00729 -0.00366 0.00363 0.85755 D23 2.73271 -0.00003 0.00566 -0.00392 0.00174 2.73445 D24 -1.25783 -0.00001 0.00687 -0.00352 0.00335 -1.25448 D25 -1.77768 -0.00003 -0.02721 -0.00513 -0.03234 -1.81001 D26 2.62758 -0.00002 -0.02672 -0.00477 -0.03149 2.59609 D27 0.31255 -0.00004 -0.02831 -0.00517 -0.03348 0.27907 D28 2.68923 -0.00263 -0.02363 -0.00175 -0.02537 2.66385 D29 0.58614 -0.00113 -0.02504 -0.00177 -0.02681 0.55933 D30 -1.49654 -0.00031 -0.02462 -0.00168 -0.02630 -1.52284 D31 -1.16434 0.00035 -0.00447 0.00033 -0.00413 -1.16847 D32 -3.09495 -0.00022 -0.00430 0.00016 -0.00414 -3.09910 D33 1.03701 -0.00009 -0.00439 0.00008 -0.00431 1.03270 D34 -2.52540 0.00055 0.00532 0.00105 0.00637 -2.51903 D35 -0.35635 -0.00039 0.00368 0.00140 0.00508 -0.35128 D36 1.71686 0.00018 0.00503 0.00131 0.00634 1.72320 D37 2.06488 0.00096 -0.00264 -0.00135 -0.00398 2.06090 D38 -0.05980 0.00065 -0.00387 -0.00095 -0.00481 -0.06461 D39 -2.14340 0.00090 -0.00310 -0.00131 -0.00441 -2.14781 D40 0.70351 0.00011 -0.00206 -0.00002 -0.00218 0.70133 D41 -2.45813 0.00028 -0.00173 -0.00060 -0.00244 -2.46056 D42 2.99799 -0.00003 0.00150 0.00004 0.00164 2.99963 D43 -0.16365 0.00014 0.00183 -0.00055 0.00138 -0.16227 D44 0.42483 0.00129 -0.01270 0.00226 -0.01044 0.41439 D45 -1.62837 0.00065 -0.01193 0.00158 -0.01036 -1.63873 D46 2.49353 0.00119 -0.01288 0.00225 -0.01064 2.48289 D47 -2.73122 0.00080 -0.00351 0.00012 -0.00338 -2.73461 D48 1.49876 0.00017 -0.00274 -0.00056 -0.00330 1.49546 D49 -0.66252 0.00070 -0.00370 0.00011 -0.00358 -0.66610 D50 -0.01313 0.00001 0.01006 -0.00121 0.00882 -0.00431 D51 3.11719 -0.00031 0.00615 -0.00025 0.00587 3.12306 D52 3.14067 0.00044 0.00228 0.00059 0.00287 -3.13965 D53 -0.01220 0.00012 -0.00163 0.00155 -0.00008 -0.01228 D54 -3.11435 0.00012 -0.00601 0.00058 -0.00546 -3.11980 D55 0.03125 0.00026 -0.00649 0.00146 -0.00505 0.02619 D56 0.01580 -0.00024 0.00125 -0.00112 0.00013 0.01593 D57 -3.12180 -0.00010 0.00076 -0.00024 0.00053 -3.12126 D58 3.04109 0.00043 -0.00058 -0.00032 -0.00090 3.04019 D59 -0.07915 0.00026 -0.00095 0.00030 -0.00065 -0.07980 D60 0.37436 0.00006 -0.00447 -0.00097 -0.00543 0.36893 D61 -2.74589 -0.00012 -0.00483 -0.00035 -0.00518 -2.75106 D62 -3.09739 -0.00048 -0.00461 0.00091 -0.00370 -3.10108 D63 0.05711 -0.00012 -0.00015 -0.00018 -0.00033 0.05679 D64 -0.42808 -0.00010 -0.00082 0.00151 0.00070 -0.42738 D65 2.72642 0.00027 0.00365 0.00041 0.00407 2.73049 D66 -3.04427 -0.00032 0.00142 0.00069 0.00211 -3.04216 D67 0.07467 -0.00013 0.00182 0.00003 0.00185 0.07652 D68 3.10995 0.00007 -0.00044 -0.00120 -0.00163 3.10831 D69 -0.04088 -0.00013 -0.00149 -0.00042 -0.00191 -0.04280 D70 0.00395 -0.00019 -0.00077 0.00084 0.00007 0.00401 D71 -3.10473 -0.00032 -0.00353 0.00034 -0.00320 -3.10793 D72 -0.01228 0.00027 -0.00031 0.00019 -0.00012 -0.01240 D73 3.12505 0.00012 0.00020 -0.00075 -0.00055 3.12450 D74 0.86450 0.00197 -0.00428 0.00052 -0.00376 0.86074 D75 2.92320 0.00229 -0.00483 0.00048 -0.00436 2.91884 D76 -1.19450 0.00133 -0.00305 0.00032 -0.00273 -1.19723 D77 2.95818 0.00051 -0.00292 0.00052 -0.00240 2.95578 D78 -1.26630 0.00083 -0.00347 0.00047 -0.00300 -1.26930 D79 0.89918 -0.00014 -0.00169 0.00032 -0.00136 0.89781 D80 -1.19259 -0.00009 -0.00351 0.00054 -0.00296 -1.19556 D81 0.86611 0.00023 -0.00406 0.00050 -0.00356 0.86255 D82 3.03159 -0.00073 -0.00227 0.00035 -0.00193 3.02966 D83 0.62412 0.00002 -0.00180 -0.00134 -0.00314 0.62098 D84 2.71663 -0.00065 -0.00080 -0.00097 -0.00177 2.71486 D85 -1.43472 -0.00062 -0.00085 -0.00112 -0.00196 -1.43668 D86 2.70948 0.00187 -0.00229 -0.00088 -0.00318 2.70631 D87 -1.48119 0.00120 -0.00129 -0.00052 -0.00181 -1.48300 D88 0.65064 0.00124 -0.00134 -0.00066 -0.00200 0.64865 D89 -1.44137 0.00066 -0.00194 -0.00155 -0.00349 -1.44486 D90 0.65114 -0.00001 -0.00094 -0.00118 -0.00212 0.64902 D91 2.78297 0.00002 -0.00099 -0.00132 -0.00231 2.78066 D92 -1.53750 0.00031 0.00210 0.00006 0.00216 -1.53534 D93 0.44784 -0.00041 0.00244 0.00009 0.00253 0.45037 D94 2.55144 0.00046 0.00178 0.00044 0.00221 2.55365 D95 2.65108 -0.00137 0.00316 -0.00002 0.00314 2.65422 D96 -1.64677 -0.00209 0.00350 0.00001 0.00350 -1.64326 D97 0.45684 -0.00122 0.00283 0.00035 0.00319 0.46002 D98 0.50550 0.00013 0.00093 0.00035 0.00129 0.50679 D99 2.49084 -0.00059 0.00127 0.00038 0.00166 2.49250 D100 -1.68874 0.00028 0.00061 0.00073 0.00134 -1.68740 D101 1.41475 -0.00019 -0.00052 0.00054 0.00001 1.41476 D102 -0.69583 0.00009 -0.00177 0.00040 -0.00138 -0.69721 D103 -2.82715 0.00004 -0.00189 0.00043 -0.00146 -2.82861 D104 -0.63663 0.00001 -0.00055 0.00079 0.00024 -0.63639 D105 -2.74721 0.00029 -0.00180 0.00065 -0.00115 -2.74836 D106 1.40465 0.00025 -0.00192 0.00068 -0.00124 1.40342 D107 -2.73234 -0.00041 -0.00002 0.00046 0.00044 -2.73190 D108 1.44027 -0.00013 -0.00127 0.00032 -0.00095 1.43932 D109 -0.69105 -0.00017 -0.00139 0.00035 -0.00104 -0.69209 D110 0.00561 0.00004 0.00154 -0.00153 0.00001 0.00563 D111 3.11823 0.00014 0.00397 -0.00109 0.00289 3.12112 D112 3.13679 -0.00025 -0.00205 -0.00065 -0.00271 3.13408 D113 -0.03378 -0.00015 0.00038 -0.00020 0.00017 -0.03361 D114 -0.02381 0.00020 0.00230 0.00185 0.00415 -0.01965 D115 -3.12971 0.00006 -0.00069 0.00131 0.00061 -3.12910 D116 3.12743 0.00041 0.00340 0.00104 0.00444 3.13187 D117 0.02152 0.00027 0.00040 0.00049 0.00090 0.02242 Item Value Threshold Converged? Maximum Force 0.003331 0.002500 NO RMS Force 0.000828 0.001667 YES Maximum Displacement 0.119784 0.010000 NO RMS Displacement 0.025424 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874896 0.000000 3 P 2.765249 5.244345 0.000000 4 O 1.599867 1.662371 4.089921 0.000000 5 O 1.629218 3.742739 1.660615 2.550319 0.000000 6 O 3.918415 1.598416 6.477153 2.427376 4.907871 7 O 1.579494 4.004077 3.261838 2.481414 2.558044 8 O 3.124777 1.604867 5.556153 2.565513 4.355242 9 O 3.298720 5.372042 1.585826 4.629762 2.555572 10 O 4.062936 6.173899 1.587777 5.090937 2.556855 11 O 8.612178 6.236361 10.965934 7.024386 9.312696 12 O 6.153682 4.288556 8.731871 4.691953 7.165940 13 O 1.497560 3.150702 3.163483 2.598059 2.559068 14 O 3.652444 1.470289 5.422088 2.644345 3.957437 15 O 3.073685 5.898931 1.486496 4.520632 2.554582 16 O 8.556375 8.174202 11.043285 8.115544 10.124986 17 N 4.128324 3.991028 6.708967 3.869798 5.749560 18 N 7.526256 5.966532 10.229144 6.310951 8.802173 19 N 5.454715 4.297040 8.198858 4.517674 6.915122 20 N 6.339609 6.009791 8.876542 5.950017 7.936661 21 N 8.885814 7.749543 11.561757 7.929252 10.301216 22 C 5.303294 2.646732 7.785458 3.816117 6.198756 23 C 7.448716 5.550286 10.083528 6.041442 8.543752 24 C 6.206284 3.865994 8.666837 4.639600 7.036296 25 C 7.678156 5.170328 10.148621 6.127091 8.518698 26 C 8.073302 5.753851 10.707796 6.618923 9.134590 27 C 5.283072 4.730489 7.931359 4.740901 6.863716 28 C 6.740916 5.492774 9.464942 5.726675 8.151911 29 C 7.553764 7.004206 10.128735 6.999979 9.112927 30 C 7.688345 6.715803 10.363969 6.847277 9.165415 31 C 8.762149 7.338584 11.451345 7.620241 10.072714 32 H 2.126436 4.849475 2.793914 3.327425 2.618354 33 H 2.665124 2.163702 4.863237 2.652839 3.875656 34 H 4.550224 6.788114 2.143928 5.554113 3.096250 35 H 2.872578 4.800786 2.137804 4.204343 2.629675 36 H 8.571722 6.183183 10.773491 6.972047 9.112883 37 H 3.750710 3.176171 6.389727 3.369451 5.337903 38 H 4.476650 4.742933 6.837803 4.542483 6.098062 39 H 4.786566 3.470147 7.529011 3.673589 6.147830 40 H 5.551716 2.736813 7.809921 4.095645 6.223583 41 H 5.716504 3.095528 8.294269 4.374759 6.785163 42 H 8.135336 6.355973 10.684458 6.708052 9.133548 43 H 6.171733 4.001527 8.431078 4.574250 6.775867 44 H 7.921596 5.210501 10.332608 6.401721 8.717715 45 H 9.159905 6.833209 11.790381 7.700861 10.210901 46 H 7.864841 5.505567 10.549773 6.504184 9.030624 47 H 9.622649 8.080392 12.288255 8.400407 10.861654 6 7 8 9 10 6 O 0.000000 7 O 4.584515 0.000000 8 O 2.513569 4.186236 0.000000 9 O 6.814724 4.191153 5.377448 0.000000 10 O 7.397123 4.573731 6.743550 2.458959 0.000000 11 O 4.844083 9.017840 7.104126 11.448158 11.570325 12 O 2.693150 6.284052 4.942679 9.300124 9.611086 13 O 4.420925 2.652985 2.699259 2.958186 4.587609 14 O 2.626553 5.004380 2.636904 5.390142 6.044413 15 O 6.926421 2.822654 6.061692 2.657952 2.630212 16 O 7.281300 7.949880 7.489061 11.417488 12.465220 17 N 3.777993 3.988921 3.140087 6.920813 8.147033 18 N 4.474203 7.383807 6.082449 10.745951 11.308548 19 N 3.211069 5.355827 4.018676 8.581189 9.444913 20 N 5.327207 5.897203 5.251250 9.178971 10.311313 21 N 6.406596 8.481646 7.547521 12.072484 12.778402 22 C 1.447408 6.031518 3.370565 8.015057 8.617431 23 C 3.962938 7.499598 5.985818 10.615776 11.010722 24 C 2.395459 6.665769 4.730771 9.109809 9.416361 25 C 3.782409 8.172447 5.856124 10.504666 10.881707 26 C 4.269054 8.383852 6.113418 11.060360 11.605720 27 C 4.046282 5.023461 4.073533 8.238012 9.314717 28 C 4.199660 6.525085 5.331526 9.920247 10.668887 29 C 6.068809 7.049796 6.395517 10.510703 11.515949 30 C 5.518120 7.298110 6.373223 10.816304 11.642720 31 C 5.864573 8.483432 7.364342 11.996529 12.561804 32 H 5.542389 0.990055 4.983583 3.854842 4.108026 33 H 3.343787 3.824371 0.991248 4.540699 6.129043 34 H 7.887737 4.763460 7.418224 3.279236 0.972813 35 H 6.257062 3.892596 4.583492 0.983013 3.309366 36 H 4.928696 9.067710 7.211057 11.262034 11.256677 37 H 3.152390 4.006576 2.163451 6.462404 7.783575 38 H 4.724345 4.241214 3.693890 6.948644 8.352684 39 H 2.279772 4.805004 3.505198 7.971450 8.687638 40 H 2.091197 6.492760 3.627891 7.938804 8.500039 41 H 2.065064 6.431573 3.285069 8.387348 9.250988 42 H 4.758343 8.083655 6.937664 11.330476 11.529130 43 H 2.704542 6.629468 5.162453 8.988856 9.020694 44 H 4.042958 8.599846 5.818721 10.538955 11.040154 45 H 5.354158 9.436186 7.175644 12.150314 12.670093 46 H 4.149146 8.247535 5.594697 10.768559 11.541543 47 H 6.544993 9.363265 8.226773 12.871386 13.330393 11 12 13 14 15 11 O 0.000000 12 O 3.106069 0.000000 13 O 9.259441 6.835514 0.000000 14 O 6.463134 5.158321 3.848091 0.000000 15 O 11.428107 8.929233 3.562285 6.383852 0.000000 16 O 8.914005 6.413901 8.614196 9.582509 10.513303 17 N 7.686789 4.772430 4.029833 5.427248 6.491123 18 N 4.347941 2.335161 8.006110 7.056185 10.187050 19 N 5.714491 2.845897 5.727286 5.640261 8.114385 20 N 7.990589 5.167636 6.333631 7.439756 8.470722 21 N 6.408628 4.542359 9.242856 8.980981 11.285849 22 C 3.753049 2.420250 5.665559 3.149592 8.328244 23 C 2.921774 1.426492 8.031543 6.413994 10.217224 24 C 2.460653 1.434935 6.815080 4.366246 9.099331 25 C 1.419704 2.386094 8.167316 5.507176 10.617177 26 C 2.368379 2.352439 8.476618 6.387933 11.008696 27 C 7.102853 4.201426 5.348167 6.160382 7.680436 28 C 5.413636 2.846215 7.092723 6.752948 9.327875 29 C 7.854168 5.258053 7.664100 8.402188 9.704299 30 C 6.537258 4.159898 7.961261 8.028215 10.075589 31 C 5.174746 3.647210 9.225189 8.448516 11.305182 32 H 9.967306 7.254580 3.001902 5.722134 1.989508 33 H 8.049822 5.811834 1.853472 3.008069 5.367913 34 H 11.934248 9.934538 5.244481 6.743989 2.681390 35 H 10.990956 8.775030 2.155629 4.950700 2.981158 36 H 0.970202 3.594843 9.266355 6.210246 11.329387 37 H 7.337614 4.607088 3.507551 4.559106 6.395479 38 H 8.674819 5.768735 4.151881 6.133618 6.496290 39 H 5.231137 2.252666 5.218475 4.790610 7.551641 40 H 3.977309 3.366550 5.857332 2.683987 8.532562 41 H 4.122569 2.766120 5.841403 3.721682 8.784103 42 H 2.797444 2.072588 8.850425 7.154360 10.783375 43 H 2.561599 2.054617 6.958929 4.297136 8.916554 44 H 2.087451 3.293458 8.261795 5.334311 10.921483 45 H 2.501206 3.299019 9.563170 7.411937 12.080461 46 H 3.314424 2.787511 8.081918 6.199354 10.855207 47 H 4.986387 4.095108 10.147502 9.093730 12.177885 16 17 18 19 20 16 O 0.000000 17 N 4.623142 0.000000 18 N 4.599731 4.805339 0.000000 19 N 4.088331 2.328430 2.490083 0.000000 20 N 2.300684 2.324986 4.092942 2.393898 0.000000 21 N 3.060064 5.460593 2.253862 3.579326 3.765986 22 C 7.629497 4.719395 4.218627 3.619859 5.900581 23 C 6.024158 5.438404 1.452409 3.186625 5.250997 24 C 7.609705 5.439677 3.525040 3.805299 6.197687 25 C 8.048277 6.521208 3.691673 4.644421 6.938598 26 C 6.834360 6.102738 2.529975 3.969343 6.033824 27 C 3.475975 1.385058 3.666767 1.394423 1.294052 28 C 3.599057 3.566101 1.375030 1.377692 2.733669 29 C 1.218752 3.647326 3.607744 2.870442 1.420264 30 C 2.385261 4.100750 2.214828 2.426554 2.422335 31 C 4.268860 5.745349 1.395950 3.551704 4.496369 32 H 8.626784 4.782014 8.326375 6.287287 6.630749 33 H 7.892976 3.357779 6.909657 4.701907 5.606991 34 H 12.713188 8.559324 11.608091 9.812899 10.631815 35 H 10.663154 6.138526 10.109958 7.874142 8.408044 36 H 9.701620 8.109389 5.163742 6.293448 8.635107 37 H 5.418754 1.014802 4.981099 2.534711 3.137584 38 H 4.603164 1.012761 5.623142 3.200030 2.410945 39 H 5.047693 2.521942 2.789836 1.014794 3.263756 40 H 8.686786 5.562728 5.249783 4.682255 6.909355 41 H 7.087563 4.419309 3.971165 3.280342 5.414836 42 H 6.563594 6.325929 2.063780 4.086392 6.022979 43 H 8.419580 6.059609 4.324446 4.593520 6.970825 44 H 8.659979 6.893328 4.532276 5.210458 7.457890 45 H 7.252125 7.062678 3.037259 4.864266 6.752601 46 H 6.401628 5.585529 2.656903 3.594768 5.514788 47 H 5.188890 6.786814 2.159517 4.544228 5.575301 21 22 23 24 25 21 N 0.000000 22 C 6.313642 0.000000 23 C 3.637644 3.414185 0.000000 24 C 5.770219 1.525112 2.353105 0.000000 25 C 5.835940 2.555145 2.375814 1.548010 0.000000 26 C 4.476357 3.240720 1.536103 2.387468 1.528600 27 C 4.086133 4.700371 4.551330 5.111168 5.997300 28 C 2.261718 4.285696 2.563076 4.032670 4.526926 29 C 2.587938 6.421164 4.977986 6.428407 6.940515 30 C 1.384091 5.638272 3.643007 5.379527 5.733530 31 C 1.303681 5.583658 2.529636 4.815698 4.735822 32 H 9.336053 6.988417 8.468207 7.630592 9.145514 33 H 8.251212 4.319028 6.887502 5.651895 6.826972 34 H 13.027898 9.144145 11.329420 9.825581 11.319090 35 H 11.385038 7.440131 10.041597 8.608556 9.967606 36 H 7.287219 3.865245 3.714768 2.686560 1.961532 37 H 5.947642 4.065854 5.387430 5.014243 6.100008 38 H 5.980734 5.669400 6.368821 6.441879 7.489738 39 H 4.321697 2.864253 3.030295 3.088662 4.181071 40 H 7.367030 1.094616 4.323940 2.169982 2.915882 41 H 5.892516 1.095285 3.409893 2.178108 2.742716 42 H 3.917491 4.239951 1.096359 2.931536 2.806822 43 H 6.563395 2.152481 3.091433 1.096614 2.198350 44 H 6.597962 2.630109 3.348548 2.209273 1.100094 45 H 4.637315 4.280883 2.207557 3.350069 2.182754 46 H 4.385707 3.131921 2.167849 2.801356 2.179061 47 H 2.129967 6.113281 2.798755 5.147441 4.818466 26 27 28 29 30 26 C 0.000000 27 C 5.302978 0.000000 28 C 3.497835 2.332423 0.000000 29 C 5.808947 2.377818 2.464350 0.000000 30 C 4.522919 2.719252 1.378645 1.468530 0.000000 31 C 3.394780 4.454583 2.194077 3.578469 2.134844 32 H 9.371799 5.855369 7.441709 7.801753 8.144734 33 H 7.085268 4.515243 6.059679 6.863872 7.011149 34 H 12.024378 9.678196 10.985628 11.794301 11.923066 35 H 10.442147 7.479427 9.234204 9.761983 10.104014 36 H 3.225381 7.662444 6.144753 8.605705 7.335022 37 H 5.850399 2.047209 3.882092 4.383854 4.638072 38 H 7.012530 1.985122 4.312349 3.830290 4.596866 39 H 3.834154 2.095580 2.075492 3.834119 3.304600 40 H 3.925955 5.690250 5.371646 7.481934 6.716979 41 H 3.005260 4.295092 3.919755 5.911558 5.184383 42 H 2.177680 5.409541 3.322506 5.605962 4.208483 43 H 3.289532 5.850620 4.861427 7.238607 6.201611 44 H 2.199931 6.484776 5.232648 7.551700 6.428264 45 H 1.091877 6.160172 4.172430 6.336804 4.978171 46 H 1.094750 4.808538 3.265111 5.379365 4.241944 47 H 3.497621 5.519464 3.223432 4.607118 3.192500 31 32 33 34 35 31 C 0.000000 32 H 9.389257 0.000000 33 H 8.160589 4.486436 0.000000 34 H 12.820921 4.192345 6.836744 0.000000 35 H 11.349145 3.712655 3.689726 4.110685 0.000000 36 H 6.068348 9.989099 8.124972 11.621269 10.866605 37 H 6.065680 4.843301 2.482178 8.288724 5.644166 38 H 6.435874 4.883264 3.688283 8.762494 6.132885 39 H 4.050895 5.776531 4.237557 9.058200 7.322032 40 H 6.592246 7.401066 4.512492 9.083446 7.413132 41 H 5.269532 7.394794 4.276231 9.819964 7.712094 42 H 2.683005 9.025818 7.819553 11.778885 10.816034 43 H 5.570457 7.549442 6.006044 9.376956 8.595831 44 H 5.566511 9.564831 6.792839 11.554200 9.978980 45 H 3.489316 10.421954 8.150411 13.076195 11.531412 46 H 3.541977 9.235198 6.563481 12.020495 10.079245 47 H 1.082637 10.273596 9.061217 13.571306 12.251173 36 37 38 39 40 36 H 0.000000 37 H 7.689300 0.000000 38 H 9.110161 1.696689 0.000000 39 H 5.689614 2.477965 3.516109 0.000000 40 H 3.855374 4.800260 6.468576 3.914859 0.000000 41 H 4.414684 3.746152 5.309352 2.788241 1.788341 42 H 3.591851 6.343213 7.252022 3.905382 5.058417 43 H 2.440210 5.638012 7.067628 3.760198 2.444743 44 H 2.339801 6.340798 7.825978 4.758513 2.651113 45 H 3.439473 6.858841 7.940119 4.836570 4.868053 46 H 4.079202 5.281082 6.432240 3.609551 3.845171 47 H 5.909691 7.062378 7.503618 4.933680 7.050906 41 42 43 44 45 41 H 0.000000 42 H 4.392066 0.000000 43 H 3.072253 3.368542 0.000000 44 H 2.663692 3.870302 2.808538 0.000000 45 H 4.020549 2.438176 4.122273 2.709102 0.000000 46 H 2.537356 3.057172 3.851236 2.447754 1.780568 47 H 5.862810 2.585791 5.821059 5.673755 3.282193 46 47 46 H 0.000000 47 H 3.863217 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.106920 0.380160 -0.144097 2 15 0 -1.138791 -1.420955 0.927109 3 15 0 -5.831312 0.340342 -0.616016 4 8 0 -1.863483 -0.609284 -0.329669 5 8 0 -4.386833 -0.476752 -0.675015 6 8 0 0.324156 -1.463202 0.284509 7 8 0 -2.840535 1.479153 -1.246845 8 8 0 -1.010235 -0.301826 2.070184 9 8 0 -6.228668 0.297159 0.918613 10 8 0 -6.871229 -0.682444 -1.243324 11 8 0 4.139102 -4.218234 -0.864895 12 8 0 2.704152 -1.465734 -0.975916 13 8 0 -3.336769 0.809944 1.271933 14 8 0 -1.765233 -2.702598 1.283077 15 8 0 -5.657550 1.650399 -1.296624 16 8 0 4.311554 4.628818 0.211865 17 7 0 0.408574 2.257895 0.932224 18 7 0 4.395182 0.118504 -0.686804 19 7 0 2.289897 1.075405 0.236576 20 7 0 2.393703 3.432619 0.640938 21 7 0 5.607574 2.018208 -0.720356 22 6 0 1.329023 -2.368956 0.799139 23 6 0 4.115553 -1.296567 -0.856727 24 6 0 2.285817 -2.685085 -0.345664 25 6 0 3.578326 -3.385659 0.139051 26 6 0 4.528813 -2.201327 0.313845 27 6 0 1.754033 2.308227 0.607270 28 6 0 3.592086 1.127754 -0.210192 29 6 0 3.739519 3.552687 0.203315 30 6 0 4.341250 2.284925 -0.229445 31 6 0 5.606903 0.742435 -0.988660 32 1 0 -3.695446 1.910931 -1.497651 33 1 0 -1.877767 0.156853 2.210092 34 1 0 -7.106353 -0.436368 -2.154658 35 1 0 -5.469738 0.575842 1.477787 36 1 0 3.537903 -4.962176 -1.027382 37 1 0 0.106219 1.450600 1.467648 38 1 0 0.098764 3.140812 1.319729 39 1 0 1.679062 0.332298 -0.086661 40 1 0 0.853087 -3.281906 1.170881 41 1 0 1.844784 -1.864052 1.622978 42 1 0 4.607265 -1.617409 -1.782622 43 1 0 1.763639 -3.288367 -1.097956 44 1 0 3.418984 -3.941707 1.074800 45 1 0 5.574512 -2.512261 0.268810 46 1 0 4.350136 -1.685814 1.262949 47 1 0 6.430410 0.177294 -1.406459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2059137 0.0643004 0.0530085 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4108.8255522550 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67003010 A.U. after 11 cycles Convg = 0.8777D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003682975 RMS 0.000835830 Step number 67 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.18D+00 RLast= 1.03D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00261 0.00353 0.00422 0.00524 0.00719 Eigenvalues --- 0.00876 0.01081 0.01196 0.01277 0.01606 Eigenvalues --- 0.01764 0.02040 0.02286 0.02313 0.02353 Eigenvalues --- 0.02676 0.02728 0.02940 0.03088 0.03150 Eigenvalues --- 0.03386 0.03498 0.03677 0.04084 0.04463 Eigenvalues --- 0.04899 0.05031 0.05184 0.05246 0.05481 Eigenvalues --- 0.05617 0.05654 0.05978 0.06052 0.06491 Eigenvalues --- 0.06766 0.07215 0.07508 0.07673 0.08595 Eigenvalues --- 0.08941 0.10982 0.11390 0.11663 0.12089 Eigenvalues --- 0.13774 0.14336 0.14521 0.14602 0.15066 Eigenvalues --- 0.15264 0.15574 0.15808 0.15956 0.16004 Eigenvalues --- 0.16058 0.16425 0.16484 0.16729 0.16881 Eigenvalues --- 0.17487 0.17872 0.18236 0.18801 0.20084 Eigenvalues --- 0.20375 0.20919 0.21554 0.22094 0.22859 Eigenvalues --- 0.23386 0.23822 0.24450 0.24540 0.24944 Eigenvalues --- 0.24999 0.25026 0.25301 0.25751 0.26660 Eigenvalues --- 0.26881 0.27681 0.27918 0.28637 0.32982 Eigenvalues --- 0.33906 0.34070 0.34273 0.34311 0.34340 Eigenvalues --- 0.34386 0.34493 0.37424 0.38592 0.39636 Eigenvalues --- 0.40501 0.41723 0.43445 0.44171 0.45426 Eigenvalues --- 0.47734 0.48718 0.51076 0.51656 0.53411 Eigenvalues --- 0.55321 0.55772 0.56872 0.59451 0.61228 Eigenvalues --- 0.61357 0.61863 0.63816 0.65755 0.66662 Eigenvalues --- 0.68586 0.74714 0.77007 0.78681 0.79312 Eigenvalues --- 0.81452 0.89767 0.91787 0.92958 0.95715 Eigenvalues --- 0.96745 0.98153 1.00024 1.00160 1.02035 Eigenvalues --- 1.02382 1.15936 1.29287 1.79112 9.30965 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the redundancy. E 1 DIIS coeff's: 2.57640 -2.00528 -0.93597 1.70211 0.81790 DIIS coeff's: -1.69253 0.30691 0.23046 Cosine: 0.857 > 0.490 Length: 1.717 GDIIS step was calculated using 8 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.02237407 RMS(Int)= 0.00017981 Iteration 2 RMS(Cart)= 0.00026232 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02331 -0.00102 0.00269 -0.00032 0.00237 3.02568 R2 3.07878 -0.00049 -0.00202 -0.00057 -0.00259 3.07618 R3 2.98481 -0.00041 0.00052 -0.00005 0.00047 2.98528 R4 2.82998 -0.00028 -0.00043 0.00014 -0.00029 2.82969 R5 3.14143 0.00116 0.00174 0.00080 0.00254 3.14396 R6 3.02057 0.00096 0.00056 -0.00001 0.00055 3.02112 R7 3.03276 0.00027 -0.00088 -0.00015 -0.00103 3.03173 R8 2.77844 -0.00001 0.00009 0.00000 0.00009 2.77853 R9 3.13811 -0.00084 0.00063 -0.00037 0.00026 3.13837 R10 2.99678 0.00069 0.00094 -0.00002 0.00092 2.99769 R11 3.00046 0.00002 0.00114 -0.00022 0.00092 3.00138 R12 2.80907 -0.00012 -0.00045 0.00008 -0.00037 2.80870 R13 2.73521 0.00161 -0.00067 0.00047 -0.00019 2.73501 R14 1.87093 -0.00020 -0.00150 0.00027 -0.00123 1.86970 R15 1.87319 -0.00005 -0.00022 0.00031 0.00009 1.87328 R16 1.85762 -0.00022 -0.00014 -0.00009 -0.00023 1.85739 R17 1.83835 -0.00008 0.00012 0.00001 0.00013 1.83848 R18 2.68285 -0.00000 -0.00042 0.00019 -0.00023 2.68262 R19 1.83342 0.00001 -0.00002 0.00000 -0.00001 1.83340 R20 2.69568 0.00167 0.00004 0.00001 0.00005 2.69573 R21 2.71163 0.00107 0.00022 0.00003 0.00025 2.71188 R22 2.30311 0.00017 0.00049 0.00003 0.00051 2.30362 R23 2.61738 -0.00068 -0.00608 0.00043 -0.00565 2.61173 R24 1.91770 0.00016 0.00016 -0.00019 -0.00003 1.91766 R25 1.91384 0.00045 0.00033 -0.00025 0.00007 1.91392 R26 2.74465 0.00025 0.00043 -0.00005 0.00039 2.74504 R27 2.59843 0.00024 0.00017 -0.00010 0.00007 2.59850 R28 2.63796 0.00017 0.00052 -0.00012 0.00040 2.63836 R29 2.63508 0.00012 0.00087 -0.00020 0.00068 2.63575 R30 2.60346 -0.00052 -0.00075 -0.00002 -0.00077 2.60269 R31 1.91768 -0.00006 -0.00038 -0.00001 -0.00039 1.91729 R32 2.44540 -0.00023 0.00104 0.00008 0.00112 2.44652 R33 2.68391 -0.00134 -0.00219 -0.00023 -0.00242 2.68149 R34 2.61555 -0.00050 0.00022 -0.00009 0.00014 2.61569 R35 2.46360 -0.00050 -0.00017 0.00013 -0.00004 2.46356 R36 2.88204 0.00082 0.00033 0.00011 0.00044 2.88248 R37 2.06852 -0.00001 -0.00006 -0.00000 -0.00006 2.06847 R38 2.06979 -0.00005 -0.00006 -0.00002 -0.00008 2.06971 R39 2.90281 -0.00020 -0.00014 0.00018 0.00004 2.90285 R40 2.07182 -0.00001 -0.00004 0.00002 -0.00002 2.07180 R41 2.92532 -0.00000 0.00031 -0.00012 0.00019 2.92550 R42 2.07230 -0.00001 -0.00007 -0.00000 -0.00007 2.07223 R43 2.88864 -0.00094 -0.00019 -0.00003 -0.00022 2.88841 R44 2.07888 -0.00000 -0.00000 0.00004 0.00004 2.07891 R45 2.06335 -0.00000 -0.00002 -0.00004 -0.00006 2.06328 R46 2.06878 0.00001 0.00000 0.00003 0.00003 2.06881 R47 2.60526 0.00050 -0.00011 0.00000 -0.00011 2.60515 R48 2.77512 -0.00015 0.00025 0.00016 0.00040 2.77552 R49 2.04589 -0.00003 -0.00010 0.00004 -0.00006 2.04583 A1 1.82089 0.00007 0.00064 0.00008 0.00071 1.82160 A2 1.79082 0.00075 -0.00007 0.00009 0.00002 1.79084 A3 1.98937 -0.00073 -0.00130 -0.00039 -0.00168 1.98768 A4 1.84517 -0.00030 0.00065 -0.00001 0.00064 1.84580 A5 1.91612 -0.00011 0.00108 0.00049 0.00157 1.91769 A6 2.07871 0.00034 -0.00079 -0.00023 -0.00101 2.07770 A7 1.67897 0.00307 0.00152 -0.00001 0.00150 1.68047 A8 1.80587 0.00057 -0.00061 0.00003 -0.00058 1.80529 A9 2.00745 -0.00186 -0.00009 -0.00049 -0.00058 2.00687 A10 1.80437 0.00012 -0.00070 0.00054 -0.00017 1.80421 A11 2.05358 -0.00146 -0.00057 -0.00034 -0.00091 2.05268 A12 2.05958 0.00029 0.00056 0.00030 0.00086 2.06043 A13 1.81207 -0.00000 -0.00104 0.00054 -0.00049 1.81158 A14 1.81184 0.00006 -0.00226 0.00018 -0.00209 1.80975 A15 1.89198 -0.00008 0.00098 -0.00037 0.00062 1.89260 A16 1.77285 0.00004 0.00274 -0.00033 0.00241 1.77526 A17 2.09020 -0.00001 -0.00036 0.00031 -0.00005 2.09015 A18 2.05259 0.00001 -0.00049 -0.00024 -0.00073 2.05186 A19 2.15687 0.00327 -0.00219 -0.00070 -0.00288 2.15398 A20 1.99652 -0.00020 -0.00158 0.00072 -0.00087 1.99565 A21 2.10483 -0.00368 0.00032 -0.00061 -0.00029 2.10454 A22 1.91206 -0.00028 0.00089 -0.00009 0.00080 1.91286 A23 1.93168 -0.00004 -0.00091 -0.00040 -0.00131 1.93037 A24 1.92762 -0.00003 -0.00126 0.00076 -0.00049 1.92713 A25 1.94494 0.00004 -0.00165 -0.00015 -0.00180 1.94314 A26 1.90006 -0.00000 0.00002 0.00008 0.00010 1.90016 A27 1.93107 -0.00049 0.00024 0.00017 0.00042 1.93148 A28 2.02876 -0.00028 0.00591 0.00056 0.00654 2.03530 A29 1.93398 0.00035 0.00309 -0.00020 0.00297 1.93694 A30 1.98287 -0.00008 0.00006 0.00086 0.00102 1.98389 A31 2.26949 0.00260 -0.00047 -0.00007 -0.00051 2.26898 A32 2.18620 -0.00229 0.00053 0.00012 0.00068 2.18688 A33 1.82747 -0.00032 -0.00015 -0.00006 -0.00021 1.82727 A34 1.99967 -0.00020 0.00092 0.00011 0.00101 2.00068 A35 2.09528 0.00017 0.00117 -0.00008 0.00108 2.09636 A36 2.08687 0.00018 0.00058 0.00054 0.00110 2.08797 A37 2.13394 0.00002 0.00109 -0.00013 0.00096 2.13489 A38 1.83496 -0.00011 0.00014 0.00003 0.00017 1.83513 A39 1.87378 0.00338 0.00056 0.00072 0.00128 1.87506 A40 1.91858 -0.00204 -0.00006 0.00008 0.00002 1.91860 A41 1.88166 -0.00018 -0.00030 -0.00044 -0.00074 1.88092 A42 1.93351 -0.00194 0.00033 -0.00027 0.00006 1.93358 A43 1.94415 0.00046 -0.00029 -0.00003 -0.00031 1.94383 A44 1.91110 0.00036 -0.00025 -0.00005 -0.00030 1.91080 A45 1.89210 0.00241 0.00011 0.00032 0.00043 1.89254 A46 1.83383 0.00013 0.00017 -0.00019 -0.00002 1.83381 A47 1.91610 -0.00099 -0.00021 -0.00012 -0.00033 1.91578 A48 2.01851 -0.00199 -0.00070 -0.00014 -0.00084 2.01767 A49 1.87295 -0.00035 0.00008 0.00001 0.00010 1.87305 A50 1.92894 0.00083 0.00054 0.00011 0.00065 1.92958 A51 1.91394 0.00187 -0.00048 0.00060 0.00012 1.91406 A52 1.85322 -0.00049 -0.00041 0.00008 -0.00032 1.85290 A53 1.88073 0.00012 -0.00004 -0.00023 -0.00028 1.88045 A54 1.96339 -0.00044 0.00057 -0.00030 0.00026 1.96365 A55 1.90736 -0.00093 0.00022 0.00003 0.00026 1.90762 A56 1.94273 -0.00002 0.00008 -0.00016 -0.00008 1.94264 A57 1.95388 -0.00024 -0.00039 0.00029 -0.00010 1.95378 A58 1.86463 -0.00106 0.00046 -0.00012 0.00034 1.86496 A59 1.94153 0.00023 0.00017 0.00012 0.00028 1.94182 A60 1.77659 0.00109 -0.00014 -0.00037 -0.00050 1.77609 A61 1.95428 -0.00033 0.00002 -0.00003 -0.00002 1.95427 A62 1.96537 0.00034 -0.00014 0.00008 -0.00007 1.96531 A63 1.77412 -0.00014 0.00022 0.00038 0.00060 1.77472 A64 1.97572 0.00003 0.00048 -0.00040 0.00008 1.97580 A65 1.91707 0.00007 -0.00096 0.00036 -0.00061 1.91646 A66 1.94997 -0.00054 0.00093 -0.00038 0.00055 1.95052 A67 1.94174 0.00064 -0.00105 0.00032 -0.00073 1.94101 A68 1.90304 -0.00003 0.00031 -0.00022 0.00009 1.90313 A69 1.98619 -0.00016 0.00149 -0.00007 0.00142 1.98761 A70 2.10094 -0.00021 0.00052 -0.00003 0.00049 2.10142 A71 2.19586 0.00037 -0.00201 0.00011 -0.00190 2.19396 A72 2.26083 0.00066 -0.00033 0.00002 -0.00031 2.26052 A73 1.86905 -0.00024 0.00016 0.00014 0.00029 1.86934 A74 2.15322 -0.00043 0.00017 -0.00015 0.00002 2.15324 A75 2.11442 0.00008 0.00030 0.00004 0.00034 2.11476 A76 2.17975 -0.00001 -0.00073 -0.00008 -0.00081 2.17894 A77 1.98897 -0.00007 0.00044 0.00003 0.00046 1.98943 A78 1.91812 0.00022 -0.00007 -0.00012 -0.00019 1.91793 A79 2.27282 -0.00053 0.00072 0.00005 0.00078 2.27360 A80 2.09189 0.00032 -0.00061 0.00004 -0.00058 2.09131 A81 1.97505 0.00045 -0.00005 0.00000 -0.00006 1.97500 A82 2.10644 -0.00023 -0.00004 -0.00005 -0.00008 2.10636 A83 2.20168 -0.00022 0.00008 0.00005 0.00014 2.20182 D1 -1.81497 -0.00016 -0.02119 -0.00052 -0.02171 -1.83668 D2 2.54659 -0.00012 -0.02208 -0.00056 -0.02265 2.52395 D3 0.27484 -0.00064 -0.02017 -0.00008 -0.02025 0.25459 D4 -3.12410 -0.00033 -0.00696 -0.00023 -0.00719 -3.13129 D5 -1.24241 0.00041 -0.00656 -0.00011 -0.00667 -1.24908 D6 1.02056 0.00055 -0.00637 -0.00007 -0.00644 1.01411 D7 2.71819 0.00005 0.00942 -0.00152 0.00790 2.72609 D8 0.81489 -0.00021 0.00854 -0.00164 0.00690 0.82179 D9 -1.34925 -0.00005 0.00708 -0.00213 0.00496 -1.34429 D10 -2.61156 -0.00145 -0.00279 -0.00330 -0.00609 -2.61766 D11 -0.77213 -0.00036 -0.00322 -0.00274 -0.00595 -0.77809 D12 1.49916 -0.00083 -0.00305 -0.00266 -0.00571 1.49345 D13 -2.86008 0.00165 0.01419 0.00093 0.01512 -2.84496 D14 1.58238 0.00018 0.01453 0.00080 0.01534 1.59772 D15 -0.72215 0.00082 0.01487 0.00016 0.01502 -0.70712 D16 0.87531 -0.00161 0.01507 -0.00111 0.01396 0.88927 D17 2.61805 0.00186 0.01631 -0.00096 0.01535 2.63340 D18 -1.36413 0.00019 0.01532 -0.00069 0.01463 -1.34950 D19 -1.33935 -0.00001 0.00055 -0.00010 0.00045 -1.33890 D20 3.09621 -0.00007 -0.00133 0.00002 -0.00131 3.09490 D21 0.90094 -0.00007 0.00005 0.00040 0.00045 0.90139 D22 0.85755 -0.00010 -0.00015 0.00144 0.00129 0.85885 D23 2.73445 -0.00003 -0.00199 0.00168 -0.00031 2.73415 D24 -1.25448 0.00001 -0.00037 0.00128 0.00092 -1.25357 D25 -1.81001 0.00009 -0.03626 0.00046 -0.03580 -1.84582 D26 2.59609 0.00006 -0.03538 -0.00007 -0.03544 2.56065 D27 0.27907 0.00003 -0.03698 -0.00002 -0.03699 0.24208 D28 2.66385 -0.00247 -0.01244 -0.00241 -0.01485 2.64900 D29 0.55933 -0.00100 -0.01315 -0.00257 -0.01572 0.54361 D30 -1.52284 -0.00016 -0.01263 -0.00229 -0.01492 -1.53776 D31 -1.16847 0.00037 -0.00153 0.00080 -0.00073 -1.16920 D32 -3.09910 -0.00021 -0.00144 0.00116 -0.00028 -3.09937 D33 1.03270 -0.00007 -0.00167 0.00107 -0.00060 1.03210 D34 -2.51903 0.00056 0.00311 0.00154 0.00465 -2.51439 D35 -0.35128 -0.00040 0.00244 0.00144 0.00387 -0.34740 D36 1.72320 0.00015 0.00306 0.00140 0.00446 1.72766 D37 2.06090 0.00090 -0.00249 -0.00150 -0.00399 2.05691 D38 -0.06461 0.00068 -0.00266 -0.00153 -0.00418 -0.06879 D39 -2.14781 0.00090 -0.00251 -0.00126 -0.00377 -2.15158 D40 0.70133 0.00001 -0.00600 -0.00063 -0.00659 0.69474 D41 -2.46056 0.00020 -0.00623 -0.00003 -0.00622 -2.46679 D42 2.99963 -0.00002 0.00327 0.00096 0.00420 3.00382 D43 -0.16227 0.00017 0.00303 0.00157 0.00457 -0.15770 D44 0.41439 0.00132 0.00080 0.00214 0.00295 0.41734 D45 -1.63873 0.00067 0.00095 0.00224 0.00319 -1.63554 D46 2.48289 0.00125 0.00066 0.00219 0.00285 2.48574 D47 -2.73461 0.00080 -0.00335 0.00008 -0.00327 -2.73788 D48 1.49546 0.00016 -0.00320 0.00017 -0.00303 1.49243 D49 -0.66610 0.00073 -0.00349 0.00012 -0.00337 -0.66947 D50 -0.00431 -0.00003 -0.00292 -0.00268 -0.00560 -0.00991 D51 3.12306 -0.00036 -0.00242 -0.00273 -0.00515 3.11791 D52 -3.13965 0.00042 0.00058 -0.00093 -0.00035 -3.14000 D53 -0.01228 0.00008 0.00108 -0.00099 0.00010 -0.01219 D54 -3.11980 0.00018 0.00207 0.00225 0.00432 -3.11548 D55 0.02619 0.00029 0.00305 0.00160 0.00465 0.03084 D56 0.01593 -0.00022 -0.00122 0.00061 -0.00061 0.01532 D57 -3.12126 -0.00010 -0.00024 -0.00004 -0.00028 -3.12154 D58 3.04019 0.00047 0.00044 0.00134 0.00178 3.04197 D59 -0.07980 0.00027 0.00064 0.00070 0.00135 -0.07846 D60 0.36893 0.00009 -0.00543 -0.00004 -0.00548 0.36345 D61 -2.75106 -0.00011 -0.00522 -0.00068 -0.00590 -2.75697 D62 -3.10108 -0.00051 -0.00178 -0.00100 -0.00278 -3.10386 D63 0.05679 -0.00013 -0.00235 -0.00094 -0.00329 0.05350 D64 -0.42738 -0.00013 0.00424 0.00020 0.00443 -0.42295 D65 2.73049 0.00024 0.00366 0.00026 0.00392 2.73441 D66 -3.04216 -0.00036 0.00249 -0.00017 0.00233 -3.03983 D67 0.07652 -0.00015 0.00228 0.00051 0.00279 0.07931 D68 3.10831 0.00008 -0.00344 -0.00075 -0.00420 3.10412 D69 -0.04280 -0.00011 -0.00325 -0.00138 -0.00464 -0.04744 D70 0.00401 -0.00020 -0.00008 -0.00068 -0.00075 0.00326 D71 -3.10793 -0.00030 -0.00183 0.00045 -0.00138 -3.10931 D72 -0.01240 0.00025 0.00081 0.00003 0.00084 -0.01156 D73 3.12450 0.00013 -0.00023 0.00072 0.00049 3.12499 D74 0.86074 0.00205 -0.00056 0.00009 -0.00047 0.86027 D75 2.91884 0.00239 -0.00103 0.00040 -0.00063 2.91822 D76 -1.19723 0.00137 -0.00036 0.00000 -0.00035 -1.19759 D77 2.95578 0.00054 -0.00008 0.00048 0.00039 2.95617 D78 -1.26930 0.00088 -0.00056 0.00079 0.00023 -1.26907 D79 0.89781 -0.00014 0.00012 0.00039 0.00050 0.89832 D80 -1.19556 -0.00004 -0.00038 0.00021 -0.00017 -1.19573 D81 0.86255 0.00030 -0.00085 0.00052 -0.00033 0.86222 D82 3.02966 -0.00073 -0.00018 0.00012 -0.00006 3.02960 D83 0.62098 0.00002 -0.00112 -0.00063 -0.00175 0.61923 D84 2.71486 -0.00069 0.00035 -0.00104 -0.00069 2.71417 D85 -1.43668 -0.00066 0.00038 -0.00134 -0.00097 -1.43765 D86 2.70631 0.00198 -0.00127 -0.00044 -0.00171 2.70460 D87 -1.48300 0.00126 0.00020 -0.00085 -0.00065 -1.48364 D88 0.64865 0.00129 0.00023 -0.00115 -0.00093 0.64772 D89 -1.44486 0.00070 -0.00125 -0.00044 -0.00169 -1.44655 D90 0.64902 -0.00002 0.00023 -0.00085 -0.00063 0.64840 D91 2.78066 0.00001 0.00025 -0.00115 -0.00090 2.77976 D92 -1.53534 0.00033 0.00146 0.00121 0.00267 -1.53267 D93 0.45037 -0.00042 0.00176 0.00099 0.00275 0.45312 D94 2.55365 0.00047 0.00153 0.00085 0.00237 2.55603 D95 2.65422 -0.00139 0.00198 0.00059 0.00257 2.65679 D96 -1.64326 -0.00214 0.00229 0.00037 0.00266 -1.64060 D97 0.46002 -0.00125 0.00205 0.00023 0.00228 0.46230 D98 0.50679 0.00017 0.00121 0.00089 0.00210 0.50890 D99 2.49250 -0.00058 0.00151 0.00067 0.00219 2.49468 D100 -1.68740 0.00031 0.00128 0.00053 0.00181 -1.68559 D101 1.41476 -0.00020 -0.00077 -0.00014 -0.00091 1.41385 D102 -0.69721 0.00011 -0.00191 0.00029 -0.00162 -0.69883 D103 -2.82861 0.00008 -0.00221 0.00061 -0.00160 -2.83021 D104 -0.63639 -0.00000 -0.00045 -0.00025 -0.00071 -0.63710 D105 -2.74836 0.00031 -0.00159 0.00017 -0.00142 -2.74978 D106 1.40342 0.00028 -0.00190 0.00050 -0.00140 1.40202 D107 -2.73190 -0.00043 -0.00033 -0.00003 -0.00036 -2.73226 D108 1.43932 -0.00013 -0.00147 0.00040 -0.00107 1.43825 D109 -0.69209 -0.00016 -0.00177 0.00072 -0.00105 -0.69314 D110 0.00563 0.00007 -0.00066 0.00106 0.00040 0.00603 D111 3.12112 0.00014 0.00091 0.00007 0.00098 3.12209 D112 3.13408 -0.00023 -0.00021 0.00102 0.00081 3.13490 D113 -0.03361 -0.00016 0.00136 0.00003 0.00139 -0.03222 D114 -0.01965 0.00017 0.00353 -0.00076 0.00277 -0.01688 D115 -3.12910 0.00007 0.00163 0.00046 0.00209 -3.12701 D116 3.13187 0.00037 0.00333 -0.00010 0.00323 3.13510 D117 0.02242 0.00027 0.00143 0.00112 0.00254 0.02496 Item Value Threshold Converged? Maximum Force 0.003683 0.002500 NO RMS Force 0.000836 0.001667 YES Maximum Displacement 0.125888 0.010000 NO RMS Displacement 0.022296 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874957 0.000000 3 P 2.763443 5.251001 0.000000 4 O 1.601121 1.663714 4.090410 0.000000 5 O 1.627845 3.755009 1.660752 2.550919 0.000000 6 O 3.922996 1.598708 6.481656 2.430243 4.913538 7 O 1.579743 3.998467 3.265169 2.482613 2.557756 8 O 3.125088 1.604322 5.566965 2.565571 4.372090 9 O 3.296488 5.371140 1.586311 4.625890 2.555568 10 O 4.060130 6.186937 1.588264 5.089998 2.555252 11 O 8.608665 6.233034 10.948531 7.017342 9.293801 12 O 6.162775 4.289998 8.730197 4.693306 7.159544 13 O 1.497406 3.143251 3.159356 2.597578 2.559203 14 O 3.648788 1.470337 5.429230 2.645055 3.973465 15 O 3.072886 5.902065 1.486302 4.524353 2.555109 16 O 8.593021 8.173678 11.083909 8.130151 10.151157 17 N 4.169475 3.991408 6.754510 3.888991 5.786686 18 N 7.545883 5.968297 10.240382 6.317354 8.805638 19 N 5.481654 4.298134 8.222638 4.528683 6.931328 20 N 6.378879 6.009270 8.920454 5.966980 7.968100 21 N 8.913219 7.750771 11.583980 7.939481 10.312496 22 C 5.306418 2.646680 7.787104 3.816331 6.201480 23 C 7.461129 5.551699 10.085303 6.044120 8.539849 24 C 6.206542 3.863601 8.658363 4.635647 7.026147 25 C 7.680404 5.169264 10.141697 6.124462 8.510373 26 C 8.084120 5.754913 10.710610 6.620987 9.133627 27 C 5.317775 4.729460 7.967660 4.755620 6.890435 28 C 6.766541 5.494086 9.485558 5.736550 8.163789 29 C 7.588613 7.003497 10.165456 7.013868 9.136862 30 C 7.718366 6.716645 10.391100 6.859099 9.181623 31 C 8.784557 7.340442 11.465519 7.628021 10.077670 32 H 2.126748 4.846320 2.801850 3.329828 2.621900 33 H 2.670149 2.162345 4.878335 2.657419 3.897860 34 H 4.559247 6.820372 2.143214 5.573558 3.110071 35 H 2.870264 4.794080 2.137816 4.199035 2.629671 36 H 8.562879 6.178498 10.749570 6.962132 9.088910 37 H 3.778390 3.170018 6.423042 3.378252 5.365855 38 H 4.518926 4.741357 6.890608 4.560493 6.139935 39 H 4.808803 3.471564 7.546088 3.683031 6.159042 40 H 5.546531 2.732304 7.805118 4.091023 6.222537 41 H 5.729700 3.101747 8.308676 4.382330 6.800062 42 H 8.144987 6.357212 10.680278 6.708949 9.123364 43 H 6.162365 3.994609 8.409815 4.563269 6.753225 44 H 7.923335 5.209975 10.327956 6.399718 8.713427 45 H 9.170696 6.834135 11.792226 7.702618 10.208643 46 H 7.879293 5.507146 10.560062 6.508546 9.037233 47 H 9.642394 8.082497 12.297778 8.406683 10.862401 6 7 8 9 10 6 O 0.000000 7 O 4.584076 0.000000 8 O 2.513204 4.165955 0.000000 9 O 6.815068 4.195473 5.391751 0.000000 10 O 7.401521 4.573954 6.763594 2.462130 0.000000 11 O 4.845450 9.020050 7.113990 11.425834 11.539946 12 O 2.694770 6.292473 4.954068 9.300880 9.596693 13 O 4.425693 2.652284 2.702387 2.954130 4.585335 14 O 2.626130 5.003081 2.637148 5.378675 6.064440 15 O 6.932012 2.828675 6.058320 2.658171 2.629888 16 O 7.270854 7.970016 7.491381 11.480457 12.493383 17 N 3.766372 4.005689 3.137075 6.982527 8.187155 18 N 4.470549 7.396262 6.095172 10.767541 11.305302 19 N 3.201525 5.367932 4.027761 8.617676 9.458996 20 N 5.315671 5.918231 5.251525 9.242352 10.345714 21 N 6.400600 8.499153 7.557231 12.110487 12.784868 22 C 1.447306 6.031079 3.378819 8.011974 8.618295 23 C 3.962406 7.509396 5.999176 10.622723 10.998377 24 C 2.396695 6.668134 4.738833 9.097564 9.399529 25 C 3.783421 8.175711 5.868779 10.494592 10.865916 26 C 4.267873 8.390740 6.129344 11.066226 11.598112 27 C 4.034169 5.039362 4.074555 8.290615 9.342592 28 C 4.192668 6.539358 5.341641 9.953950 10.676896 29 C 6.058184 7.068830 6.398425 10.567193 11.540642 30 C 5.510248 7.315611 6.381132 10.859908 11.656250 31 C 5.860955 8.498738 7.376451 12.023170 12.559665 32 H 5.542759 0.989405 4.965274 3.863715 4.113447 33 H 3.346297 3.809766 0.991297 4.559286 6.153588 34 H 7.914045 4.773985 7.446225 3.273257 0.972883 35 H 6.255646 3.896536 4.594069 0.982891 3.311745 36 H 4.931161 9.067800 7.218536 11.229380 11.220269 37 H 3.135352 4.007271 2.158786 6.510704 7.814760 38 H 4.711780 4.256449 3.686273 7.021853 8.401089 39 H 2.271721 4.815699 3.513807 7.997140 8.695528 40 H 2.091099 6.487958 3.630523 7.923130 8.498491 41 H 2.064399 6.434170 3.302921 8.402000 9.265777 42 H 4.759734 8.094191 6.949868 11.330690 11.507643 43 H 2.706360 6.628891 5.164207 8.959736 8.989247 44 H 4.044143 8.601435 5.832728 10.529125 11.030481 45 H 5.353182 9.443706 7.191961 12.155573 12.660176 46 H 4.145438 8.253478 5.612264 10.784084 11.544476 47 H 6.543049 9.378042 8.239891 12.892148 13.322144 11 12 13 14 15 11 O 0.000000 12 O 3.104211 0.000000 13 O 9.261459 6.856390 0.000000 14 O 6.449566 5.152776 3.825061 0.000000 15 O 11.423587 8.936533 3.555715 6.388996 0.000000 16 O 8.912894 6.415223 8.680823 9.578137 10.553286 17 N 7.682097 4.772314 4.097399 5.427008 6.529663 18 N 4.348359 2.335715 8.046077 7.051048 10.204265 19 N 5.711486 2.845475 5.776628 5.636786 8.138146 20 N 7.987135 5.168649 6.401083 7.436166 8.512075 21 N 6.409570 4.543855 9.295528 8.975960 11.312850 22 C 3.753916 2.420651 5.670002 3.143368 8.332053 23 C 2.921911 1.426520 8.059136 6.407471 10.227456 24 C 2.460557 1.435065 6.820239 4.355744 9.099637 25 C 1.419580 2.385989 8.175820 5.495893 10.618666 26 C 2.368483 2.352464 8.500233 6.379262 11.017685 27 C 7.099582 4.202195 5.408731 6.156485 7.713805 28 C 5.412525 2.847036 7.141156 6.748554 9.351378 29 C 7.852505 5.259175 7.727291 8.397395 9.740817 30 C 6.536712 4.161281 8.017114 8.023676 10.105174 31 C 5.176640 3.648656 9.270013 8.443391 11.326025 32 H 9.968241 7.261387 2.999422 5.724488 1.999322 33 H 8.057996 5.827685 1.859233 3.001715 5.367657 34 H 11.933376 9.942910 5.245681 6.788201 2.674971 35 H 10.972910 8.780901 2.151453 4.928046 2.980620 36 H 0.970195 3.593273 9.259288 6.195264 11.320068 37 H 7.332067 4.605635 3.561510 4.552452 6.419033 38 H 8.670452 5.769151 4.224496 6.132260 6.539398 39 H 5.227812 2.252191 5.258268 4.787639 7.570468 40 H 3.979132 3.366939 5.846200 2.672408 8.530274 41 H 4.122746 2.766327 5.860860 3.721279 8.796080 42 H 2.799381 2.072375 8.874778 7.147978 10.790878 43 H 2.561961 2.054500 6.950767 4.282455 8.908638 44 H 2.087556 3.293980 8.267004 5.322822 10.922888 45 H 2.502520 3.298930 9.587485 7.402670 12.089404 46 H 3.314356 2.787584 8.110717 6.191405 10.867651 47 H 4.989892 4.096519 10.188663 9.088359 12.195874 16 17 18 19 20 16 O 0.000000 17 N 4.620426 0.000000 18 N 4.599885 4.803876 0.000000 19 N 4.087756 2.327306 2.489564 0.000000 20 N 2.299992 2.323196 4.092566 2.393577 0.000000 21 N 3.060454 5.458680 2.253981 3.578843 3.765604 22 C 7.618337 4.708412 4.214555 3.611080 5.888101 23 C 6.024285 5.436832 1.452612 3.185664 5.250281 24 C 7.606208 5.434098 3.524428 3.800879 6.192670 25 C 8.044236 6.515843 3.691507 4.641247 6.932855 26 C 6.830079 6.098273 2.529494 3.967170 6.028265 27 C 3.476294 1.382068 3.667384 1.394780 1.294645 28 C 3.598822 3.564471 1.375065 1.377282 2.733210 29 C 1.219024 3.644231 3.607923 2.869570 1.418983 30 C 2.385194 4.098712 2.215048 2.426155 2.421813 31 C 4.269175 5.743790 1.396160 3.551288 4.496046 32 H 8.646932 4.799580 8.337102 6.298475 6.652123 33 H 7.915015 3.379046 6.932168 4.725714 5.628580 34 H 12.742910 8.602034 11.620848 9.837567 10.668571 35 H 10.734202 6.205660 10.138850 7.916772 8.478335 36 H 9.700600 8.104388 5.164314 6.290157 8.631610 37 H 5.421744 1.014783 4.983047 2.537383 3.140279 38 H 4.602558 1.012801 5.623255 3.200499 2.411380 39 H 5.047945 2.522292 2.789421 1.014586 3.264702 40 H 8.674084 5.549515 5.245979 4.672883 6.894941 41 H 7.072050 4.407657 3.964778 3.270841 5.398600 42 H 6.565851 6.325365 2.064021 4.085684 6.024271 43 H 8.418869 6.054357 4.325398 4.589461 6.967973 44 H 8.653141 6.886519 4.531676 5.206862 7.449452 45 H 7.248020 7.058275 3.037016 4.862427 6.747145 46 H 6.393369 5.578906 2.655206 3.591473 5.505327 47 H 5.189310 6.785305 2.159629 4.543757 5.574979 21 22 23 24 25 21 N 0.000000 22 C 6.306702 0.000000 23 C 3.638143 3.412877 0.000000 24 C 5.769153 1.525343 2.353577 0.000000 25 C 5.834322 2.555646 2.376321 1.548109 0.000000 26 C 4.473583 3.238883 1.536124 2.386972 1.528483 27 C 4.087084 4.688701 4.551216 5.106132 5.992688 28 C 2.261583 4.278298 2.562989 4.030135 4.524758 29 C 2.588666 6.409855 4.977950 6.424515 6.936219 30 C 1.384164 5.629624 3.643244 5.377113 5.730797 31 C 1.303659 5.579262 2.530446 4.815935 4.735755 32 H 9.352163 6.988529 8.476319 7.632250 9.148037 33 H 8.275031 4.325866 6.906503 5.659784 6.838615 34 H 13.045183 9.168263 11.338047 9.835277 11.329460 35 H 11.431504 7.435840 10.054778 8.598621 9.960364 36 H 7.288537 3.867188 3.715219 2.686827 1.961485 37 H 5.950682 4.053347 5.387321 5.006568 6.095157 38 H 5.980871 5.657661 6.368314 6.436209 7.484485 39 H 4.321870 2.857065 3.029363 3.084472 4.178223 40 H 7.359855 1.094585 4.323081 2.170208 2.916339 41 H 5.881293 1.095241 3.406975 2.178055 2.742855 42 H 3.919730 4.240607 1.096350 2.933855 2.808753 43 H 6.565323 2.152847 3.093070 1.096578 2.198351 44 H 6.594442 2.631207 3.349019 2.209365 1.100113 45 H 4.634583 4.279361 2.207606 3.350115 2.183013 46 H 4.379732 3.127763 2.167434 2.799525 2.178447 47 H 2.129993 6.110703 2.799800 5.148984 4.819787 26 27 28 29 30 26 C 0.000000 27 C 5.299420 0.000000 28 C 3.495646 2.333138 0.000000 29 C 5.804549 2.377816 2.464076 0.000000 30 C 4.519644 2.720157 1.378587 1.468744 0.000000 31 C 3.393429 4.455507 2.194095 3.579017 2.135023 32 H 9.377709 5.871101 7.454619 7.820472 8.161125 33 H 7.104086 4.536520 6.083176 6.885859 7.034877 34 H 12.038287 9.711252 11.005584 11.823026 11.945384 35 H 10.452562 7.538350 9.275024 9.826233 10.155516 36 H 3.225453 7.658784 6.143682 8.604066 7.334651 37 H 5.849255 2.048528 3.884639 4.386216 4.641159 38 H 7.008786 1.984480 4.312504 3.829382 4.596923 39 H 3.832341 2.096365 2.075592 3.834180 3.304968 40 H 3.924033 5.676841 5.363985 7.469244 6.707705 41 H 3.002240 4.281380 3.909717 5.896110 5.171798 42 H 2.178162 5.410717 3.323162 5.607991 4.210318 43 H 3.289647 5.846580 4.860486 7.237251 6.201689 44 H 2.199795 6.478322 5.229523 7.544840 6.423638 45 H 1.091843 6.157003 4.170575 6.332694 4.975104 46 H 1.094765 4.802263 3.260778 5.371060 4.235343 47 H 3.497347 5.520340 3.223412 4.607747 3.192664 31 32 33 34 35 31 C 0.000000 32 H 9.402809 0.000000 33 H 8.183878 4.473147 0.000000 34 H 12.833453 4.203050 6.865543 0.000000 35 H 11.383995 3.720059 3.704616 4.106925 0.000000 36 H 6.070629 9.988023 8.128708 11.617269 10.837503 37 H 6.068260 4.845943 2.501591 8.323499 5.696943 38 H 6.436109 4.900492 3.705549 8.808581 6.212068 39 H 4.050950 5.786142 4.258257 9.080251 7.352730 40 H 6.588105 7.397371 4.509819 9.108075 7.393394 41 H 5.261464 7.398134 4.293833 9.853071 7.726121 42 H 2.685037 9.034235 7.836930 11.780372 10.823494 43 H 5.573369 7.547988 6.005880 9.376702 8.569089 44 H 5.565170 9.566235 6.803734 11.570419 9.970127 45 H 3.487998 10.428370 8.169668 13.088171 11.541833 46 H 3.538297 9.240654 6.584781 12.041621 10.098556 47 H 1.082604 10.286438 9.084025 13.579718 12.280463 36 37 38 39 40 36 H 0.000000 37 H 7.682063 0.000000 38 H 9.105148 1.697272 0.000000 39 H 5.686042 2.477900 3.517023 0.000000 40 H 3.858596 4.784296 6.453826 3.907303 0.000000 41 H 4.416069 3.737504 5.297089 2.781851 1.788089 42 H 3.594369 6.342945 7.252612 3.904604 5.060124 43 H 2.440633 5.627827 7.062049 3.755825 2.445388 44 H 2.339807 6.335358 7.818831 4.755679 2.651588 45 H 3.440607 6.858339 7.936568 4.834979 4.866627 46 H 4.078886 5.280121 6.426245 3.607093 3.840424 47 H 5.913679 7.064729 7.503828 4.933616 7.048960 41 42 43 44 45 41 H 0.000000 42 H 4.390540 0.000000 43 H 3.072334 3.372864 0.000000 44 H 2.665246 3.872037 2.807875 0.000000 45 H 4.017358 2.438712 4.123337 2.708949 0.000000 46 H 2.531968 3.057097 3.849720 2.447194 1.780608 47 H 5.856564 2.587994 5.825484 5.673943 3.281956 46 47 46 H 0.000000 47 H 3.860995 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.121019 0.385593 -0.134826 2 15 0 -1.139746 -1.396116 0.944732 3 15 0 -5.839230 0.337838 -0.630473 4 8 0 -1.868958 -0.595377 -0.318205 5 8 0 -4.388992 -0.468988 -0.693233 6 8 0 0.323583 -1.440180 0.302399 7 8 0 -2.845805 1.502144 -1.217949 8 8 0 -1.013592 -0.267861 2.078300 9 8 0 -6.248331 0.262056 0.900303 10 8 0 -6.864767 -0.680497 -1.289144 11 8 0 4.106137 -4.234351 -0.865198 12 8 0 2.694174 -1.472175 -0.978640 13 8 0 -3.368083 0.794601 1.284293 14 8 0 -1.762349 -2.677004 1.310223 15 8 0 -5.669193 1.661913 -1.283930 16 8 0 4.353855 4.610658 0.204441 17 7 0 0.439219 2.269699 0.941917 18 7 0 4.398169 0.101105 -0.701597 19 7 0 2.304940 1.073574 0.231478 20 7 0 2.431195 3.427771 0.645029 21 7 0 5.625655 1.991190 -0.737518 22 6 0 1.324366 -2.352946 0.812287 23 6 0 4.107325 -1.312441 -0.867066 24 6 0 2.269364 -2.684182 -0.338336 25 6 0 3.559394 -3.393990 0.139826 26 6 0 4.520225 -2.216667 0.304073 27 6 0 1.780343 2.309159 0.610344 28 6 0 3.605424 1.116203 -0.220000 29 6 0 3.773477 3.538677 0.198385 30 6 0 4.363704 2.267332 -0.240389 31 6 0 5.613858 0.715818 -1.007361 32 1 0 -3.697718 1.938271 -1.468868 33 1 0 -1.886089 0.179689 2.223616 34 1 0 -7.116672 -0.398943 -2.185678 35 1 0 -5.495787 0.535698 1.470278 36 1 0 3.498006 -4.974132 -1.020693 37 1 0 0.125253 1.462560 1.470818 38 1 0 0.135792 3.154054 1.331293 39 1 0 1.687276 0.334439 -0.087199 40 1 0 0.843192 -3.259396 1.192992 41 1 0 1.851507 -1.848618 1.629188 42 1 0 4.591743 -1.638877 -1.794839 43 1 0 1.735981 -3.286523 -1.083434 44 1 0 3.401944 -3.945420 1.078645 45 1 0 5.563275 -2.535571 0.254400 46 1 0 4.350612 -1.696272 1.252193 47 1 0 6.431060 0.144646 -1.429232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2061055 0.0640373 0.0529076 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4106.9228246566 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67011907 A.U. after 11 cycles Convg = 0.7771D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003586003 RMS 0.000837067 Step number 68 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.04D+00 RLast= 9.25D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00262 0.00343 0.00422 0.00524 0.00718 Eigenvalues --- 0.00847 0.01101 0.01205 0.01283 0.01584 Eigenvalues --- 0.01727 0.02003 0.02283 0.02314 0.02354 Eigenvalues --- 0.02673 0.02738 0.02939 0.03075 0.03153 Eigenvalues --- 0.03311 0.03507 0.03649 0.03970 0.04441 Eigenvalues --- 0.04893 0.05060 0.05215 0.05269 0.05509 Eigenvalues --- 0.05621 0.05647 0.05972 0.06038 0.06482 Eigenvalues --- 0.06602 0.07131 0.07482 0.07679 0.08555 Eigenvalues --- 0.08746 0.10970 0.11382 0.11664 0.12078 Eigenvalues --- 0.13809 0.14372 0.14505 0.14553 0.15082 Eigenvalues --- 0.15246 0.15611 0.15802 0.15958 0.16002 Eigenvalues --- 0.16068 0.16415 0.16471 0.16706 0.16859 Eigenvalues --- 0.17461 0.17866 0.18221 0.18784 0.19863 Eigenvalues --- 0.20252 0.20925 0.21542 0.22176 0.22810 Eigenvalues --- 0.23333 0.23807 0.24378 0.24536 0.24884 Eigenvalues --- 0.24999 0.25025 0.25288 0.25745 0.26249 Eigenvalues --- 0.26887 0.27680 0.27845 0.28632 0.33414 Eigenvalues --- 0.33906 0.34071 0.34272 0.34311 0.34359 Eigenvalues --- 0.34386 0.34493 0.37352 0.38615 0.39563 Eigenvalues --- 0.40522 0.41714 0.42512 0.44076 0.45405 Eigenvalues --- 0.46842 0.47951 0.51069 0.51521 0.52429 Eigenvalues --- 0.55202 0.55849 0.56336 0.59875 0.61233 Eigenvalues --- 0.61353 0.61772 0.63789 0.65590 0.66846 Eigenvalues --- 0.71074 0.74656 0.77017 0.77998 0.79413 Eigenvalues --- 0.80914 0.88283 0.91733 0.92471 0.95711 Eigenvalues --- 0.97327 0.98198 0.99859 1.00126 1.01789 Eigenvalues --- 1.02598 1.04071 1.20411 1.63309 7.50745 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.31147 -2.80379 -1.21585 2.48601 1.06576 DIIS coeff's: -3.32683 1.85306 -0.34205 0.04326 -0.07103 Cosine: 0.384 > 0.000 Length: 4.108 GDIIS step was calculated using 10 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.03468186 RMS(Int)= 0.00032846 Iteration 2 RMS(Cart)= 0.00052837 RMS(Int)= 0.00010331 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00010331 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02568 -0.00191 0.00192 -0.00088 0.00104 3.02672 R2 3.07618 -0.00009 -0.00338 0.00013 -0.00325 3.07293 R3 2.98528 -0.00034 0.00013 -0.00003 0.00011 2.98539 R4 2.82969 -0.00009 0.00021 -0.00020 0.00001 2.82969 R5 3.14396 0.00036 0.00492 -0.00034 0.00458 3.14854 R6 3.02112 0.00064 0.00094 -0.00003 0.00091 3.02203 R7 3.03173 0.00061 -0.00120 0.00020 -0.00100 3.03073 R8 2.77853 -0.00003 0.00012 -0.00001 0.00011 2.77865 R9 3.13837 -0.00075 -0.00124 -0.00066 -0.00191 3.13646 R10 2.99769 0.00038 0.00144 0.00008 0.00152 2.99922 R11 3.00138 -0.00025 0.00087 -0.00016 0.00071 3.00209 R12 2.80870 -0.00004 -0.00022 0.00007 -0.00015 2.80855 R13 2.73501 0.00171 0.00179 0.00085 0.00264 2.73766 R14 1.86970 0.00004 -0.00044 -0.00003 -0.00047 1.86923 R15 1.87328 -0.00020 -0.00001 -0.00008 -0.00009 1.87319 R16 1.85739 -0.00000 0.00022 -0.00020 0.00002 1.85742 R17 1.83848 -0.00013 -0.00013 0.00004 -0.00009 1.83839 R18 2.68262 0.00002 -0.00022 -0.00003 -0.00025 2.68237 R19 1.83340 0.00002 0.00002 0.00000 0.00003 1.83343 R20 2.69573 0.00177 0.00078 0.00017 0.00095 2.69668 R21 2.71188 0.00111 -0.00027 -0.00027 -0.00054 2.71134 R22 2.30362 0.00004 0.00077 -0.00009 0.00068 2.30430 R23 2.61173 0.00092 -0.00212 0.00001 -0.00211 2.60962 R24 1.91766 0.00007 0.00085 -0.00043 0.00042 1.91809 R25 1.91392 0.00031 0.00080 -0.00039 0.00040 1.91432 R26 2.74504 0.00024 -0.00038 -0.00033 -0.00071 2.74433 R27 2.59850 0.00042 0.00004 -0.00013 -0.00006 2.59843 R28 2.63836 0.00007 0.00002 0.00005 0.00009 2.63845 R29 2.63575 -0.00003 -0.00073 0.00016 -0.00057 2.63518 R30 2.60269 -0.00024 -0.00131 0.00041 -0.00089 2.60179 R31 1.91729 0.00005 -0.00052 0.00012 -0.00040 1.91689 R32 2.44652 -0.00051 0.00061 0.00007 0.00067 2.44719 R33 2.68149 -0.00094 -0.00360 0.00030 -0.00331 2.67818 R34 2.61569 -0.00060 -0.00005 0.00003 -0.00005 2.61564 R35 2.46356 -0.00057 0.00011 -0.00009 -0.00000 2.46356 R36 2.88248 0.00067 0.00039 -0.00032 0.00006 2.88254 R37 2.06847 -0.00002 -0.00024 -0.00005 -0.00029 2.06818 R38 2.06971 -0.00005 -0.00017 -0.00000 -0.00017 2.06953 R39 2.90285 -0.00017 0.00017 -0.00011 0.00006 2.90291 R40 2.07180 -0.00001 -0.00003 -0.00004 -0.00007 2.07173 R41 2.92550 -0.00011 0.00003 -0.00005 -0.00002 2.92549 R42 2.07223 -0.00000 -0.00003 0.00004 0.00000 2.07224 R43 2.88841 -0.00095 -0.00012 -0.00030 -0.00041 2.88801 R44 2.07891 -0.00001 0.00006 -0.00004 0.00002 2.07893 R45 2.06328 0.00002 -0.00009 0.00012 0.00002 2.06331 R46 2.06881 -0.00000 0.00006 -0.00006 0.00000 2.06881 R47 2.60515 0.00059 0.00007 -0.00004 0.00003 2.60518 R48 2.77552 -0.00021 0.00049 0.00012 0.00060 2.77612 R49 2.04583 -0.00000 -0.00010 0.00001 -0.00008 2.04574 A1 1.82160 0.00007 0.00122 -0.00023 0.00098 1.82259 A2 1.79084 0.00065 0.00199 -0.00007 0.00192 1.79276 A3 1.98768 -0.00060 -0.00286 0.00005 -0.00281 1.98487 A4 1.84580 -0.00034 0.00068 -0.00031 0.00037 1.84618 A5 1.91769 -0.00006 0.00117 0.00036 0.00153 1.91922 A6 2.07770 0.00030 -0.00167 0.00011 -0.00156 2.07614 A7 1.68047 0.00286 0.00355 0.00043 0.00398 1.68445 A8 1.80529 0.00052 -0.00162 -0.00026 -0.00188 1.80342 A9 2.00687 -0.00174 -0.00150 -0.00008 -0.00159 2.00528 A10 1.80421 0.00004 -0.00079 0.00011 -0.00067 1.80353 A11 2.05268 -0.00123 -0.00159 0.00010 -0.00149 2.05119 A12 2.06043 0.00024 0.00214 -0.00022 0.00193 2.06236 A13 1.81158 -0.00001 -0.00027 -0.00055 -0.00082 1.81076 A14 1.80975 0.00007 -0.00208 0.00026 -0.00182 1.80793 A15 1.89260 -0.00006 0.00052 0.00068 0.00120 1.89380 A16 1.77526 0.00002 0.00317 -0.00007 0.00310 1.77836 A17 2.09015 -0.00002 -0.00039 -0.00036 -0.00075 2.08940 A18 2.05186 0.00002 -0.00117 0.00003 -0.00114 2.05072 A19 2.15398 0.00281 -0.00379 -0.00052 -0.00431 2.14967 A20 1.99565 -0.00015 -0.00037 0.00072 0.00035 1.99599 A21 2.10454 -0.00359 -0.00510 -0.00074 -0.00585 2.09869 A22 1.91286 -0.00038 0.00030 -0.00044 -0.00015 1.91271 A23 1.93037 -0.00012 -0.00159 -0.00061 -0.00220 1.92817 A24 1.92713 -0.00001 -0.00143 0.00089 -0.00054 1.92659 A25 1.94314 0.00008 -0.00178 0.00034 -0.00144 1.94170 A26 1.90016 -0.00002 0.00033 -0.00032 0.00001 1.90018 A27 1.93148 -0.00053 0.00030 -0.00031 -0.00006 1.93142 A28 2.03530 -0.00055 0.00371 0.00027 0.00329 2.03859 A29 1.93694 0.00024 0.00113 0.00013 0.00054 1.93748 A30 1.98389 0.00013 0.00018 0.00033 -0.00052 1.98336 A31 2.26898 0.00310 -0.00126 0.00011 -0.00134 2.26765 A32 2.18688 -0.00278 0.00161 -0.00043 0.00099 2.18787 A33 1.82727 -0.00032 -0.00019 0.00027 0.00001 1.82728 A34 2.00068 -0.00027 0.00113 -0.00026 0.00087 2.00155 A35 2.09636 0.00017 0.00139 -0.00034 0.00103 2.09739 A36 2.08797 0.00022 0.00215 -0.00008 0.00204 2.09001 A37 2.13489 -0.00010 0.00122 -0.00013 0.00109 2.13598 A38 1.83513 -0.00013 0.00026 0.00002 0.00027 1.83540 A39 1.87506 0.00311 0.00308 -0.00021 0.00287 1.87794 A40 1.91860 -0.00199 -0.00047 -0.00037 -0.00084 1.91776 A41 1.88092 -0.00006 -0.00180 -0.00005 -0.00186 1.87906 A42 1.93358 -0.00185 -0.00061 -0.00037 -0.00097 1.93261 A43 1.94383 0.00048 -0.00012 0.00058 0.00046 1.94429 A44 1.91080 0.00035 -0.00008 0.00040 0.00032 1.91112 A45 1.89254 0.00256 0.00049 -0.00000 0.00050 1.89304 A46 1.83381 0.00013 0.00028 0.00045 0.00071 1.83452 A47 1.91578 -0.00102 -0.00025 -0.00001 -0.00026 1.91552 A48 2.01767 -0.00202 -0.00021 -0.00072 -0.00092 2.01675 A49 1.87305 -0.00043 -0.00004 -0.00007 -0.00012 1.87293 A50 1.92958 0.00083 -0.00026 0.00037 0.00012 1.92970 A51 1.91406 0.00192 0.00180 0.00001 0.00182 1.91588 A52 1.85290 -0.00048 0.00003 0.00016 0.00018 1.85307 A53 1.88045 0.00011 -0.00019 -0.00038 -0.00057 1.87988 A54 1.96365 -0.00050 -0.00169 -0.00011 -0.00179 1.96186 A55 1.90762 -0.00096 0.00002 -0.00021 -0.00019 1.90743 A56 1.94264 0.00001 0.00013 0.00052 0.00065 1.94329 A57 1.95378 -0.00026 -0.00011 0.00013 0.00002 1.95380 A58 1.86496 -0.00111 0.00012 -0.00029 -0.00016 1.86481 A59 1.94182 0.00023 0.00025 -0.00015 0.00010 1.94191 A60 1.77609 0.00116 -0.00068 0.00023 -0.00046 1.77562 A61 1.95427 -0.00033 0.00009 0.00015 0.00025 1.95452 A62 1.96531 0.00034 0.00026 -0.00007 0.00020 1.96551 A63 1.77472 -0.00017 0.00077 -0.00012 0.00063 1.77534 A64 1.97580 0.00004 -0.00070 0.00014 -0.00055 1.97525 A65 1.91646 0.00008 0.00028 -0.00004 0.00024 1.91670 A66 1.95052 -0.00058 0.00059 -0.00013 0.00046 1.95098 A67 1.94101 0.00070 -0.00058 0.00027 -0.00031 1.94070 A68 1.90313 -0.00005 -0.00031 -0.00010 -0.00041 1.90272 A69 1.98761 -0.00019 0.00086 0.00029 0.00115 1.98876 A70 2.10142 -0.00045 0.00091 -0.00057 0.00033 2.10176 A71 2.19396 0.00065 -0.00178 0.00027 -0.00151 2.19245 A72 2.26052 0.00091 -0.00034 0.00016 -0.00024 2.26029 A73 1.86934 -0.00036 0.00036 -0.00022 0.00017 1.86951 A74 2.15324 -0.00055 0.00007 0.00008 0.00012 2.15336 A75 2.11476 0.00010 0.00056 0.00011 0.00067 2.11543 A76 2.17894 0.00004 -0.00096 -0.00008 -0.00104 2.17790 A77 1.98943 -0.00014 0.00040 -0.00002 0.00038 1.98981 A78 1.91793 0.00029 -0.00037 0.00014 -0.00023 1.91770 A79 2.27360 -0.00071 0.00137 -0.00023 0.00113 2.27473 A80 2.09131 0.00042 -0.00105 0.00008 -0.00096 2.09035 A81 1.97500 0.00053 -0.00003 -0.00018 -0.00018 1.97482 A82 2.10636 -0.00026 0.00005 0.00010 0.00013 2.10649 A83 2.20182 -0.00026 -0.00002 0.00008 0.00004 2.20186 D1 -1.83668 -0.00002 -0.01954 -0.00154 -0.02108 -1.85775 D2 2.52395 0.00010 -0.02139 -0.00110 -0.02249 2.50145 D3 0.25459 -0.00038 -0.01889 -0.00122 -0.02011 0.23448 D4 -3.13129 -0.00013 -0.00937 0.00369 -0.00568 -3.13698 D5 -1.24908 0.00049 -0.00648 0.00342 -0.00306 -1.25214 D6 1.01411 0.00058 -0.00731 0.00357 -0.00374 1.01038 D7 2.72609 -0.00000 0.00383 -0.00051 0.00332 2.72941 D8 0.82179 -0.00021 0.00153 -0.00013 0.00139 0.82319 D9 -1.34429 -0.00004 0.00056 -0.00043 0.00013 -1.34416 D10 -2.61766 -0.00111 -0.01214 -0.00150 -0.01364 -2.63130 D11 -0.77809 -0.00019 -0.01227 -0.00131 -0.01358 -0.79167 D12 1.49345 -0.00069 -0.01184 -0.00186 -0.01370 1.47975 D13 -2.84496 0.00160 0.01429 0.00313 0.01741 -2.82755 D14 1.59772 0.00027 0.01513 0.00326 0.01839 1.61611 D15 -0.70712 0.00088 0.01416 0.00337 0.01753 -0.68959 D16 0.88927 -0.00148 0.01431 0.00251 0.01682 0.90609 D17 2.63340 0.00172 0.01741 0.00293 0.02034 2.65374 D18 -1.34950 0.00024 0.01618 0.00301 0.01919 -1.33032 D19 -1.33890 0.00002 0.00348 -0.00354 -0.00006 -1.33895 D20 3.09490 -0.00002 0.00082 -0.00337 -0.00254 3.09236 D21 0.90139 -0.00005 0.00314 -0.00392 -0.00077 0.90061 D22 0.85885 -0.00008 -0.00651 0.00370 -0.00281 0.85603 D23 2.73415 -0.00001 -0.00780 0.00379 -0.00401 2.73014 D24 -1.25357 0.00002 -0.00673 0.00348 -0.00325 -1.25681 D25 -1.84582 0.00016 -0.03745 -0.00199 -0.03945 -1.88526 D26 2.56065 0.00015 -0.03756 -0.00146 -0.03902 2.52163 D27 0.24208 0.00015 -0.03900 -0.00093 -0.03992 0.20215 D28 2.64900 -0.00239 -0.01592 -0.00561 -0.02153 2.62748 D29 0.54361 -0.00088 -0.01679 -0.00483 -0.02161 0.52200 D30 -1.53776 -0.00013 -0.01535 -0.00507 -0.02042 -1.55817 D31 -1.16920 0.00040 0.00314 0.00141 0.00454 -1.16466 D32 -3.09937 -0.00024 0.00393 0.00123 0.00516 -3.09421 D33 1.03210 -0.00007 0.00337 0.00160 0.00496 1.03706 D34 -2.51439 0.00048 0.00619 0.00116 0.00735 -2.50703 D35 -0.34740 -0.00044 0.00637 0.00057 0.00695 -0.34045 D36 1.72766 0.00009 0.00610 0.00126 0.00735 1.73502 D37 2.05691 0.00091 -0.00769 -0.00036 -0.00805 2.04886 D38 -0.06879 0.00072 -0.00670 -0.00033 -0.00704 -0.07583 D39 -2.15158 0.00091 -0.00677 -0.00082 -0.00760 -2.15917 D40 0.69474 0.00001 -0.00003 0.00052 0.00015 0.69489 D41 -2.46679 0.00020 -0.00069 -0.00001 -0.00105 -2.46784 D42 3.00382 -0.00009 0.00139 0.00141 0.00315 3.00697 D43 -0.15770 0.00010 0.00073 0.00087 0.00195 -0.15575 D44 0.41734 0.00134 0.01265 0.00453 0.01717 0.43451 D45 -1.63554 0.00061 0.01208 0.00441 0.01649 -1.61905 D46 2.48574 0.00127 0.01260 0.00447 0.01707 2.50282 D47 -2.73788 0.00084 -0.00402 -0.00008 -0.00412 -2.74200 D48 1.49243 0.00010 -0.00460 -0.00020 -0.00480 1.48763 D49 -0.66947 0.00077 -0.00408 -0.00013 -0.00422 -0.67369 D50 -0.00991 -0.00004 -0.01632 -0.00473 -0.02099 -0.03089 D51 3.11791 -0.00035 -0.01268 -0.00277 -0.01538 3.10253 D52 -3.14000 0.00041 -0.00221 -0.00083 -0.00304 3.14014 D53 -0.01219 0.00010 0.00144 0.00112 0.00256 -0.00962 D54 -3.11548 0.00017 0.01122 0.00271 0.01401 -3.10148 D55 0.03084 0.00027 0.01229 0.00299 0.01533 0.04617 D56 0.01532 -0.00020 -0.00194 -0.00094 -0.00289 0.01243 D57 -3.12154 -0.00010 -0.00087 -0.00066 -0.00156 -3.12310 D58 3.04197 0.00044 0.00254 -0.00055 0.00199 3.04395 D59 -0.07846 0.00026 0.00320 0.00003 0.00323 -0.07522 D60 0.36345 0.00012 -0.00830 0.00095 -0.00735 0.35610 D61 -2.75697 -0.00006 -0.00763 0.00153 -0.00610 -2.76307 D62 -3.10386 -0.00046 -0.00097 0.00218 0.00120 -3.10266 D63 0.05350 -0.00010 -0.00515 -0.00006 -0.00522 0.04828 D64 -0.42295 -0.00016 0.00958 0.00061 0.01020 -0.41274 D65 2.73441 0.00020 0.00541 -0.00162 0.00379 2.73820 D66 -3.03983 -0.00037 0.00387 0.00019 0.00407 -3.03577 D67 0.07931 -0.00018 0.00316 -0.00042 0.00275 0.08207 D68 3.10412 0.00012 -0.00708 0.00034 -0.00675 3.09736 D69 -0.04744 -0.00006 -0.00704 0.00075 -0.00629 -0.05372 D70 0.00326 -0.00016 -0.00058 0.00041 -0.00017 0.00309 D71 -3.10931 -0.00026 0.00122 0.00084 0.00208 -3.10723 D72 -0.01156 0.00022 0.00157 0.00034 0.00191 -0.00965 D73 3.12499 0.00011 0.00043 0.00005 0.00050 3.12549 D74 0.86027 0.00210 -0.00026 -0.00225 -0.00250 0.85777 D75 2.91822 0.00245 -0.00009 -0.00211 -0.00220 2.91602 D76 -1.19759 0.00140 -0.00109 -0.00167 -0.00276 -1.20035 D77 2.95617 0.00053 0.00073 -0.00304 -0.00230 2.95387 D78 -1.26907 0.00088 0.00091 -0.00290 -0.00200 -1.27107 D79 0.89832 -0.00017 -0.00010 -0.00246 -0.00256 0.89575 D80 -1.19573 0.00001 0.00012 -0.00238 -0.00226 -1.19798 D81 0.86222 0.00036 0.00030 -0.00224 -0.00195 0.86027 D82 3.02960 -0.00069 -0.00071 -0.00180 -0.00252 3.02709 D83 0.61923 0.00002 -0.00321 -0.00060 -0.00382 0.61541 D84 2.71417 -0.00076 -0.00238 -0.00077 -0.00315 2.71102 D85 -1.43765 -0.00073 -0.00306 -0.00083 -0.00389 -1.44154 D86 2.70460 0.00214 -0.00252 -0.00071 -0.00323 2.70137 D87 -1.48364 0.00137 -0.00169 -0.00087 -0.00256 -1.48621 D88 0.64772 0.00140 -0.00237 -0.00093 -0.00330 0.64442 D89 -1.44655 0.00073 -0.00295 -0.00104 -0.00398 -1.45053 D90 0.64840 -0.00005 -0.00211 -0.00120 -0.00332 0.64508 D91 2.77976 -0.00002 -0.00280 -0.00126 -0.00405 2.77571 D92 -1.53267 0.00033 0.00449 0.00013 0.00463 -1.52804 D93 0.45312 -0.00044 0.00423 -0.00002 0.00421 0.45732 D94 2.55603 0.00048 0.00417 0.00011 0.00429 2.56031 D95 2.65679 -0.00142 0.00323 0.00008 0.00331 2.66010 D96 -1.64060 -0.00219 0.00296 -0.00007 0.00289 -1.63771 D97 0.46230 -0.00127 0.00291 0.00006 0.00297 0.46528 D98 0.50890 0.00019 0.00435 0.00004 0.00439 0.51329 D99 2.49468 -0.00058 0.00409 -0.00011 0.00397 2.49866 D100 -1.68559 0.00034 0.00404 0.00002 0.00405 -1.68154 D101 1.41385 -0.00021 -0.00105 0.00061 -0.00043 1.41342 D102 -0.69883 0.00012 -0.00096 0.00059 -0.00037 -0.69920 D103 -2.83021 0.00010 -0.00056 0.00061 0.00005 -2.83016 D104 -0.63710 0.00000 -0.00066 0.00048 -0.00018 -0.63728 D105 -2.74978 0.00033 -0.00058 0.00045 -0.00012 -2.74990 D106 1.40202 0.00030 -0.00017 0.00047 0.00030 1.40232 D107 -2.73226 -0.00046 -0.00049 0.00019 -0.00029 -2.73255 D108 1.43825 -0.00013 -0.00040 0.00016 -0.00023 1.43801 D109 -0.69314 -0.00016 0.00000 0.00019 0.00019 -0.69295 D110 0.00603 0.00004 -0.00059 -0.00099 -0.00158 0.00444 D111 3.12209 0.00011 -0.00214 -0.00138 -0.00352 3.11857 D112 3.13490 -0.00024 0.00276 0.00082 0.00359 3.13849 D113 -0.03222 -0.00017 0.00121 0.00043 0.00166 -0.03057 D114 -0.01688 0.00017 0.00293 -0.00078 0.00214 -0.01474 D115 -3.12701 0.00006 0.00487 -0.00031 0.00456 -3.12245 D116 3.13510 0.00036 0.00287 -0.00121 0.00164 3.13674 D117 0.02496 0.00025 0.00481 -0.00074 0.00406 0.02903 Item Value Threshold Converged? Maximum Force 0.003586 0.002500 NO RMS Force 0.000837 0.001667 YES Maximum Displacement 0.190404 0.010000 NO RMS Displacement 0.034553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874240 0.000000 3 P 2.761459 5.256293 0.000000 4 O 1.601671 1.666136 4.089707 0.000000 5 O 1.626125 3.766323 1.659743 2.550960 0.000000 6 O 3.931740 1.599188 6.487381 2.436758 4.920042 7 O 1.579800 3.994075 3.265950 2.484998 2.556779 8 O 3.126174 1.603794 5.581299 2.565184 4.391150 9 O 3.294432 5.369474 1.587118 4.621770 2.554564 10 O 4.056878 6.198355 1.588639 5.087470 2.552909 11 O 8.611861 6.226135 10.927424 7.016666 9.271586 12 O 6.188753 4.294467 8.738558 4.705526 7.160121 13 O 1.497410 3.132498 3.157272 2.595673 2.559137 14 O 3.639422 1.470397 5.428334 2.645865 3.983711 15 O 3.072435 5.904405 1.486222 4.527297 2.555304 16 O 8.658423 8.172808 11.163345 8.153857 10.202492 17 N 4.234956 3.990043 6.831392 3.913591 5.845303 18 N 7.586026 5.971498 10.269224 6.333211 8.820377 19 N 5.531979 4.299736 8.270339 4.549130 6.964013 20 N 6.446544 6.007970 9.001670 5.992674 8.024524 21 N 8.966404 7.752791 11.634017 7.960315 10.341987 22 C 5.311525 2.643883 7.785342 3.819300 6.200910 23 C 7.491006 5.554329 10.098804 6.056955 8.543697 24 C 6.213741 3.859287 8.648897 4.637594 7.014519 25 C 7.687246 5.163691 10.130668 6.126002 8.497887 26 C 8.105079 5.753683 10.717035 6.629182 9.133987 27 C 5.379526 4.728106 8.036457 4.779281 6.939571 28 C 6.816500 5.496208 9.530809 5.756974 8.192407 29 C 7.651759 7.002487 10.238120 7.037313 9.184580 30 C 7.775413 6.718118 10.448691 6.881746 9.218279 31 C 8.829657 7.343510 11.501017 7.645877 10.096320 32 H 2.126521 4.843311 2.804230 3.332191 2.621791 33 H 2.676021 2.160322 4.898983 2.661590 3.924039 34 H 4.568942 6.851863 2.142551 5.592753 3.124731 35 H 2.867210 4.784584 2.138187 4.192063 2.627101 36 H 8.554611 6.167300 10.714284 6.954457 9.055324 37 H 3.829874 3.164100 6.484990 3.395180 5.414920 38 H 4.588222 4.738808 6.982643 4.584735 6.208679 39 H 4.851850 3.474156 7.582155 3.701905 6.183694 40 H 5.534661 2.720435 7.787043 4.084094 6.210218 41 H 5.746720 3.106629 8.322974 4.393054 6.814051 42 H 8.175603 6.361462 10.690777 6.723166 9.123816 43 H 6.158097 3.984621 8.383955 4.557897 6.726558 44 H 7.923794 5.202301 10.312976 6.398424 8.700077 45 H 9.192010 6.832516 11.797613 7.710699 10.207546 46 H 7.903344 5.507272 10.574999 6.518478 9.045937 47 H 9.683401 8.086128 12.325664 8.422761 10.874588 6 7 8 9 10 6 O 0.000000 7 O 4.593249 0.000000 8 O 2.512496 4.143700 0.000000 9 O 6.816913 4.197184 5.412741 0.000000 10 O 7.404457 4.571774 6.787402 2.466149 0.000000 11 O 4.849228 9.047041 7.122482 11.393796 11.497268 12 O 2.699431 6.332095 4.973851 9.310922 9.583666 13 O 4.432983 2.651121 2.707309 2.952122 4.584687 14 O 2.625415 4.999166 2.638256 5.357697 6.077379 15 O 6.941839 2.831969 6.056794 2.658231 2.629240 16 O 7.252155 8.028457 7.497182 11.586283 12.553300 17 N 3.743736 4.048368 3.135232 7.080935 8.253578 18 N 4.464774 7.443338 6.115578 10.807633 11.310431 19 N 3.184544 5.413434 4.042958 8.680416 9.489868 20 N 5.294414 5.975396 5.254500 9.347225 10.411048 21 N 6.390160 8.556900 7.572985 12.177684 12.810096 22 C 1.448705 6.041524 3.385577 8.003770 8.611872 23 C 3.962698 7.552317 6.018695 10.640091 10.988720 24 C 2.400359 6.691116 4.747905 9.081443 9.374920 25 C 3.785253 8.198824 5.879123 10.475979 10.838837 26 C 4.266538 8.422395 6.146347 11.073174 11.586296 27 C 4.012352 5.089683 4.079420 8.379492 9.396613 28 C 4.180462 6.591015 5.357871 10.013637 10.701403 29 C 6.039386 7.126593 6.405028 10.662939 11.594050 30 C 5.496470 7.373205 6.394448 10.935838 11.692072 31 C 5.854835 8.551893 7.395655 12.071903 12.569170 32 H 5.551764 0.989156 4.946422 3.867662 4.112892 33 H 3.349048 3.791285 0.991250 4.586934 6.184762 34 H 7.940801 4.783810 7.477404 3.266718 0.972834 35 H 6.254819 3.898058 4.610291 0.982903 3.314275 36 H 4.934244 9.086198 7.221585 11.178802 11.164048 37 H 3.109273 4.031009 2.156801 6.592296 7.870606 38 H 4.688728 4.297397 3.678763 7.140973 8.484377 39 H 2.257123 4.856945 3.529042 8.043623 8.715603 40 H 2.091606 6.485606 3.626340 7.890761 8.481009 41 H 2.064180 6.447831 3.320650 8.415930 9.276743 42 H 4.764274 8.143771 6.969677 11.343148 11.490869 43 H 2.711385 6.648966 5.165549 8.921669 8.945942 44 H 4.045189 8.615788 5.840461 10.503702 11.004551 45 H 5.352159 9.477591 7.209142 12.161235 12.645298 46 H 4.141492 8.280911 5.631300 10.802895 11.545385 47 H 6.540092 9.429955 8.260627 12.931653 13.321869 11 12 13 14 15 11 O 0.000000 12 O 3.101411 0.000000 13 O 9.264240 6.894065 0.000000 14 O 6.422649 5.142919 3.790768 0.000000 15 O 11.427634 8.963653 3.551958 6.387006 0.000000 16 O 8.908331 6.418170 8.784817 9.570844 10.642313 17 N 7.672392 4.774355 4.199440 5.425324 6.603484 18 N 4.348122 2.336235 8.109762 7.041425 10.249747 19 N 5.704066 2.846782 5.854230 5.630161 8.193667 20 N 7.978209 5.171191 6.505639 7.430037 8.598982 21 N 6.409074 4.546286 9.378801 8.966508 11.379626 22 C 3.753524 2.421993 5.672944 3.130367 8.337850 23 C 2.921884 1.427022 8.104123 6.394860 10.260481 24 C 2.460460 1.434778 6.828825 4.335941 9.107835 25 C 1.419450 2.385916 8.184065 5.471855 10.626208 26 C 2.368064 2.353516 8.531884 6.361104 11.040521 27 C 7.090700 4.204440 5.504051 6.150430 7.786733 28 C 5.408187 2.849603 7.217942 6.740108 9.409521 29 C 7.846953 5.262058 7.826325 8.389386 9.823255 30 C 6.533167 4.164446 8.105345 8.015370 10.176068 31 C 5.178532 3.650203 9.341171 8.433465 11.380119 32 H 9.992207 7.299220 2.997814 5.721336 2.003924 33 H 8.064312 5.853975 1.867022 2.993853 5.370002 34 H 11.926451 9.956677 5.248817 6.826348 2.668645 35 H 10.945332 8.797265 2.148586 4.892565 2.981431 36 H 0.970209 3.587376 9.246079 6.164008 11.311350 37 H 7.319934 4.606951 3.647703 4.546080 6.473402 38 H 8.660036 5.771493 4.336628 6.131163 6.625080 39 H 5.222161 2.254180 5.322159 4.782062 7.615293 40 H 3.979083 3.367079 5.822359 2.648525 8.519854 41 H 4.120785 2.769372 5.882050 3.716536 8.812614 42 H 2.802182 2.072601 8.919125 7.136353 10.825824 43 H 2.563688 2.053840 6.942625 4.255806 8.906119 44 H 2.087519 3.294989 8.264594 5.296343 10.923114 45 H 2.502642 3.299122 9.619926 7.383041 12.113208 46 H 3.313840 2.790751 8.147927 6.176389 10.893208 47 H 4.995632 4.097434 10.254265 9.078008 12.244742 16 17 18 19 20 16 O 0.000000 17 N 4.618728 0.000000 18 N 4.599885 4.803074 0.000000 19 N 4.086999 2.326989 2.488968 0.000000 20 N 2.299168 2.322744 4.091486 2.392696 0.000000 21 N 3.061063 5.457931 2.253889 3.578268 3.764818 22 C 7.597685 4.686598 4.207716 3.593468 5.864364 23 C 6.023415 5.434822 1.452238 3.183528 5.247784 24 C 7.598329 5.423035 3.522179 3.791474 6.181821 25 C 8.033058 6.502121 3.690355 4.630958 6.917794 26 C 6.817889 6.086592 2.528471 3.958166 6.013062 27 C 3.476259 1.380951 3.667167 1.394479 1.295000 28 C 3.598513 3.563861 1.375032 1.376810 2.732135 29 C 1.219382 3.642196 3.607932 2.868438 1.417233 30 C 2.385150 4.098083 2.215170 2.425830 2.420919 31 C 4.269651 5.743160 1.396206 3.550798 4.495227 32 H 8.716885 4.851150 8.385782 6.347448 6.719862 33 H 7.949649 3.412277 6.966536 4.762153 5.662710 34 H 12.807802 8.671733 11.645869 9.881655 10.738735 35 H 10.849351 6.311136 10.187998 7.987034 8.591425 36 H 9.694552 8.091824 5.162096 6.280251 8.620777 37 H 5.423569 1.015007 4.985361 2.540387 3.141806 38 H 4.600926 1.013014 5.622812 3.200610 2.411276 39 H 5.047850 2.522409 2.789029 1.014375 3.265040 40 H 8.651050 5.523629 5.239501 4.654306 6.868133 41 H 7.044339 4.383330 3.956519 3.251149 5.368002 42 H 6.570571 6.327820 2.063582 4.086646 6.027662 43 H 8.417467 6.045921 4.326040 4.583009 6.962865 44 H 8.635534 6.867349 4.530101 5.193704 7.427602 45 H 7.236255 7.047197 3.036677 4.854492 6.732413 46 H 6.372597 5.562431 2.653198 3.579160 5.481811 47 H 5.189822 6.784646 2.159712 4.543242 5.574128 21 22 23 24 25 21 N 0.000000 22 C 6.293891 0.000000 23 C 3.637874 3.410364 0.000000 24 C 5.765537 1.525376 2.353704 0.000000 25 C 5.828960 2.554141 2.376781 1.548101 0.000000 26 C 4.465944 3.235021 1.536153 2.386349 1.528267 27 C 4.087427 4.666050 4.549276 5.095176 5.978972 28 C 2.261387 4.263653 2.561819 4.023775 4.516732 29 C 2.589608 6.388817 4.976790 6.415982 6.924346 30 C 1.384135 5.613151 3.642509 5.371038 5.721974 31 C 1.303659 5.571526 2.530801 4.814785 4.734725 32 H 9.415495 6.997963 8.518757 7.652836 9.168961 33 H 8.311308 4.330406 6.934233 5.668679 6.847371 34 H 13.085654 9.188014 11.353989 9.841586 11.333632 35 H 11.508700 7.425582 10.079559 8.584880 9.944542 36 H 7.287012 3.866877 3.713378 2.684694 1.961389 37 H 5.953235 4.030227 5.386274 4.993408 6.080678 38 H 5.980377 5.634584 6.366372 6.424668 7.469487 39 H 4.322212 2.843037 3.028584 3.076793 4.170754 40 H 7.346692 1.094433 4.320837 2.169425 2.914684 41 H 5.862827 1.095151 3.403360 2.178342 2.740430 42 H 3.923178 4.241427 1.096313 2.937218 2.811509 43 H 6.567713 2.152735 3.095769 1.096580 2.198810 44 H 6.585441 2.629965 3.349531 2.209543 1.100123 45 H 4.627173 4.275841 2.207256 3.349812 2.183160 46 H 4.365785 3.122598 2.167638 2.798801 2.178035 47 H 2.129974 6.106957 2.801039 5.150586 4.823311 26 27 28 29 30 26 C 0.000000 27 C 5.286851 0.000000 28 C 3.486760 2.333139 0.000000 29 C 5.791766 2.377278 2.463682 0.000000 30 C 4.509053 2.720636 1.378601 1.469062 0.000000 31 C 3.390797 4.455722 2.194114 3.579708 2.135220 32 H 9.408771 5.928845 7.509862 7.887819 8.224998 33 H 7.124858 4.571010 6.118866 6.920347 7.071285 34 H 12.052604 9.772505 11.045681 11.883814 11.993904 35 H 10.464618 7.634963 9.343193 9.931019 10.240693 36 H 3.224987 7.647439 6.137541 8.596877 7.329731 37 H 5.839742 2.049719 3.886979 4.387371 4.643714 38 H 6.995900 1.984017 4.312156 3.827469 4.596478 39 H 3.826609 2.096520 2.076186 3.834007 3.305762 40 H 3.920460 5.651457 5.348848 7.446035 6.690203 41 H 2.996817 4.254047 3.890916 5.868110 5.149142 42 H 2.178245 5.413663 3.325682 5.612547 4.214351 43 H 3.290479 5.839761 4.858743 7.234940 6.201589 44 H 2.199753 6.459092 5.218477 7.526808 6.410222 45 H 1.091856 6.145340 4.162666 6.320525 4.964989 46 H 1.094767 4.783498 3.246864 5.349769 4.217378 47 H 3.499725 5.520487 3.223428 4.608478 3.192798 31 32 33 34 35 31 C 0.000000 32 H 9.459077 0.000000 33 H 8.219200 4.457946 0.000000 34 H 12.862059 4.209376 6.899846 0.000000 35 H 11.442705 3.724208 3.727527 4.102724 0.000000 36 H 6.071236 10.002430 8.126571 11.599718 10.790652 37 H 6.070802 4.877544 2.534697 8.383294 5.784186 38 H 6.435775 4.954681 3.734978 8.889830 6.338804 39 H 4.051117 5.828592 4.290725 9.117012 7.405371 40 H 6.580789 7.393311 4.497640 9.119893 7.355308 41 H 5.250040 7.412106 4.310738 9.884659 7.738831 42 H 2.686732 9.083011 7.864815 11.792130 10.844355 43 H 5.576874 7.564441 6.004920 9.369857 8.533379 44 H 5.562484 9.578348 6.806462 11.575215 9.945078 45 H 3.485880 10.461806 8.190632 13.100271 11.553350 46 H 3.532113 9.268498 6.608299 12.064432 10.121577 47 H 1.082560 10.340670 9.118645 13.600781 12.330470 36 37 38 39 40 36 H 0.000000 37 H 7.666055 0.000000 38 H 9.091890 1.697347 0.000000 39 H 5.677458 2.478899 3.517442 0.000000 40 H 3.859330 4.755441 6.425701 3.892525 0.000000 41 H 4.415060 3.715780 5.270711 2.768664 1.788093 42 H 3.595449 6.344808 7.255560 3.906582 5.061574 43 H 2.438473 5.614295 7.053460 3.749964 2.443437 44 H 2.341508 6.315885 7.797335 4.746325 2.649843 45 H 3.441511 6.849577 7.924113 4.830070 4.863562 46 H 4.078668 5.268401 6.407714 3.599827 3.835390 47 H 5.918194 7.067213 7.503459 4.933657 7.046300 41 42 43 44 45 41 H 0.000000 42 H 4.388949 0.000000 43 H 3.072304 3.380456 0.000000 44 H 2.663409 3.874463 2.807004 0.000000 45 H 4.011707 2.437481 4.124909 2.709184 0.000000 46 H 2.525010 3.056779 3.849576 2.446836 1.780360 47 H 5.849844 2.588339 5.831217 5.676959 3.285562 46 47 46 H 0.000000 47 H 3.860971 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.147107 0.401289 -0.122847 2 15 0 -1.142415 -1.350839 0.959978 3 15 0 -5.857945 0.328267 -0.644075 4 8 0 -1.880283 -0.561108 -0.308046 5 8 0 -4.397002 -0.456510 -0.711258 6 8 0 0.321417 -1.396989 0.317741 7 8 0 -2.874055 1.542977 -1.180088 8 8 0 -1.018095 -0.212211 2.082576 9 8 0 -6.278899 0.211743 0.881757 10 8 0 -6.860560 -0.689435 -1.338928 11 8 0 4.056058 -4.263095 -0.845403 12 8 0 2.683464 -1.485513 -0.986033 13 8 0 -3.412603 0.780436 1.301230 14 8 0 -1.760378 -2.631148 1.335476 15 8 0 -5.701922 1.669585 -1.264864 16 8 0 4.431502 4.576707 0.191572 17 7 0 0.489886 2.290012 0.944793 18 7 0 4.407690 0.069110 -0.724916 19 7 0 2.333672 1.069306 0.220082 20 7 0 2.497931 3.418258 0.644862 21 7 0 5.663231 1.940596 -0.759150 22 6 0 1.312956 -2.322245 0.827152 23 6 0 4.099084 -1.341707 -0.877730 24 6 0 2.244135 -2.681514 -0.326367 25 6 0 3.525915 -3.405053 0.153371 26 6 0 4.503824 -2.239922 0.300898 27 6 0 1.829017 2.310003 0.608110 28 6 0 3.633218 1.093759 -0.233998 29 6 0 3.836728 3.512220 0.189510 30 6 0 4.408139 2.233766 -0.254548 31 6 0 5.631522 0.666402 -1.032925 32 1 0 -3.728246 1.974421 -1.430373 33 1 0 -1.896460 0.220800 2.236049 34 1 0 -7.133836 -0.371310 -2.216723 35 1 0 -5.533896 0.480324 1.463937 36 1 0 3.434748 -4.993330 -0.993847 37 1 0 0.162157 1.486180 1.470803 38 1 0 0.200894 3.177860 1.337741 39 1 0 1.704256 0.338652 -0.094461 40 1 0 0.819992 -3.216865 1.220120 41 1 0 1.853746 -1.818143 1.635102 42 1 0 4.577937 -1.681980 -1.803374 43 1 0 1.696047 -3.284907 -1.059854 44 1 0 3.365044 -3.944595 1.098509 45 1 0 5.542213 -2.573558 0.250056 46 1 0 4.345912 -1.707723 1.244477 47 1 0 6.438242 0.084696 -1.460423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2070051 0.0635123 0.0526627 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4103.6320185948 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67025537 A.U. after 11 cycles Convg = 0.8769D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003835607 RMS 0.000816716 Step number 69 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.42D+01 RLast= 1.16D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00267 0.00354 0.00429 0.00523 0.00710 Eigenvalues --- 0.00780 0.01113 0.01207 0.01281 0.01523 Eigenvalues --- 0.01715 0.01927 0.02274 0.02327 0.02372 Eigenvalues --- 0.02664 0.02739 0.02966 0.03046 0.03153 Eigenvalues --- 0.03291 0.03532 0.03632 0.03841 0.04414 Eigenvalues --- 0.04869 0.05038 0.05206 0.05354 0.05520 Eigenvalues --- 0.05623 0.05681 0.05980 0.06030 0.06311 Eigenvalues --- 0.06517 0.07080 0.07464 0.07664 0.08421 Eigenvalues --- 0.08633 0.10826 0.11377 0.11672 0.12054 Eigenvalues --- 0.13811 0.14410 0.14463 0.14509 0.15093 Eigenvalues --- 0.15275 0.15625 0.15786 0.15963 0.16000 Eigenvalues --- 0.16065 0.16403 0.16455 0.16742 0.16827 Eigenvalues --- 0.17449 0.17860 0.18203 0.18780 0.19898 Eigenvalues --- 0.20285 0.20928 0.21517 0.22180 0.22784 Eigenvalues --- 0.23253 0.23732 0.24303 0.24493 0.24856 Eigenvalues --- 0.24995 0.25032 0.25283 0.25756 0.26026 Eigenvalues --- 0.26725 0.27673 0.27793 0.28609 0.33621 Eigenvalues --- 0.33906 0.34071 0.34273 0.34313 0.34386 Eigenvalues --- 0.34444 0.34497 0.37253 0.38449 0.39178 Eigenvalues --- 0.40499 0.41577 0.42048 0.44038 0.45386 Eigenvalues --- 0.46419 0.47839 0.51056 0.51327 0.52303 Eigenvalues --- 0.55176 0.55866 0.56315 0.60006 0.61221 Eigenvalues --- 0.61370 0.62043 0.63458 0.64912 0.67095 Eigenvalues --- 0.68885 0.74647 0.76310 0.77060 0.79540 Eigenvalues --- 0.79704 0.83680 0.90777 0.91972 0.94379 Eigenvalues --- 0.95951 0.98154 0.98756 1.00032 1.00299 Eigenvalues --- 1.02277 1.02807 1.19632 1.53510 6.15026 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.90466 -0.06961 -2.08489 1.40583 0.21940 DIIS coeff's: -0.37538 Cosine: 0.892 > 0.620 Length: 1.345 GDIIS step was calculated using 6 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.03608780 RMS(Int)= 0.00026003 Iteration 2 RMS(Cart)= 0.00045661 RMS(Int)= 0.00002830 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002830 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02672 -0.00249 0.00014 -0.00108 -0.00094 3.02578 R2 3.07293 0.00068 -0.00268 0.00030 -0.00239 3.07054 R3 2.98539 -0.00011 0.00000 0.00001 0.00002 2.98541 R4 2.82969 -0.00006 0.00017 -0.00009 0.00008 2.82978 R5 3.14854 -0.00095 0.00463 -0.00017 0.00446 3.15300 R6 3.02203 0.00026 0.00079 -0.00013 0.00065 3.02268 R7 3.03073 0.00087 -0.00051 0.00006 -0.00045 3.03028 R8 2.77865 -0.00002 0.00007 0.00003 0.00010 2.77875 R9 3.13646 -0.00027 -0.00283 -0.00022 -0.00305 3.13341 R10 2.99922 -0.00011 0.00145 -0.00017 0.00128 3.00050 R11 3.00209 -0.00045 0.00045 -0.00034 0.00011 3.00221 R12 2.80855 0.00001 0.00008 0.00008 0.00016 2.80871 R13 2.73766 0.00126 0.00360 0.00044 0.00404 2.74169 R14 1.86923 0.00014 0.00037 0.00003 0.00039 1.86963 R15 1.87319 -0.00027 -0.00039 0.00008 -0.00032 1.87287 R16 1.85742 0.00012 0.00030 -0.00025 0.00006 1.85748 R17 1.83839 -0.00007 -0.00026 0.00009 -0.00017 1.83822 R18 2.68237 0.00008 -0.00001 0.00001 -0.00001 2.68236 R19 1.83343 0.00002 0.00004 0.00003 0.00007 1.83350 R20 2.69668 0.00171 0.00124 0.00029 0.00153 2.69821 R21 2.71134 0.00133 -0.00081 0.00017 -0.00064 2.71069 R22 2.30430 -0.00021 0.00063 -0.00017 0.00046 2.30476 R23 2.60962 0.00146 0.00123 -0.00154 -0.00031 2.60931 R24 1.91809 -0.00014 0.00070 -0.00055 0.00015 1.91823 R25 1.91432 0.00011 0.00058 -0.00049 0.00009 1.91441 R26 2.74433 0.00056 -0.00125 -0.00009 -0.00134 2.74299 R27 2.59843 0.00072 -0.00003 -0.00023 -0.00022 2.59822 R28 2.63845 0.00006 -0.00022 0.00016 -0.00004 2.63841 R29 2.63518 0.00016 -0.00133 0.00045 -0.00088 2.63430 R30 2.60179 0.00015 -0.00083 0.00036 -0.00046 2.60134 R31 1.91689 0.00013 -0.00035 0.00009 -0.00026 1.91663 R32 2.44719 -0.00067 0.00006 0.00026 0.00031 2.44750 R33 2.67818 -0.00026 -0.00317 0.00063 -0.00256 2.67563 R34 2.61564 -0.00067 -0.00017 0.00009 -0.00012 2.61551 R35 2.46356 -0.00065 0.00010 0.00003 0.00011 2.46367 R36 2.88254 0.00058 0.00011 -0.00008 0.00003 2.88258 R37 2.06818 -0.00000 -0.00030 -0.00004 -0.00034 2.06784 R38 2.06953 -0.00007 -0.00017 -0.00014 -0.00031 2.06922 R39 2.90291 -0.00006 0.00011 -0.00004 0.00007 2.90298 R40 2.07173 -0.00001 -0.00001 -0.00006 -0.00007 2.07166 R41 2.92549 -0.00027 -0.00004 0.00005 0.00001 2.92549 R42 2.07224 0.00000 0.00003 0.00006 0.00009 2.07233 R43 2.88801 -0.00085 -0.00036 0.00015 -0.00021 2.88780 R44 2.07893 -0.00000 0.00003 0.00000 0.00003 2.07896 R45 2.06331 0.00001 -0.00003 0.00005 0.00003 2.06334 R46 2.06881 -0.00001 0.00007 -0.00008 -0.00001 2.06880 R47 2.60518 0.00071 0.00012 -0.00023 -0.00010 2.60508 R48 2.77612 -0.00026 0.00058 0.00015 0.00073 2.77685 R49 2.04574 0.00003 -0.00008 0.00001 -0.00006 2.04568 A1 1.82259 0.00012 0.00057 0.00045 0.00102 1.82360 A2 1.79276 0.00030 0.00262 -0.00014 0.00248 1.79524 A3 1.98487 -0.00034 -0.00268 0.00004 -0.00264 1.98223 A4 1.84618 -0.00032 0.00020 -0.00006 0.00014 1.84632 A5 1.91922 -0.00005 0.00126 -0.00014 0.00112 1.92034 A6 2.07614 0.00029 -0.00158 -0.00007 -0.00165 2.07450 A7 1.68445 0.00214 0.00438 0.00006 0.00444 1.68890 A8 1.80342 0.00064 -0.00174 -0.00004 -0.00178 1.80164 A9 2.00528 -0.00144 -0.00210 0.00011 -0.00200 2.00328 A10 1.80353 0.00004 -0.00097 -0.00010 -0.00106 1.80247 A11 2.05119 -0.00082 -0.00119 0.00024 -0.00095 2.05024 A12 2.06236 0.00001 0.00196 -0.00025 0.00171 2.06407 A13 1.81076 0.00006 -0.00044 0.00021 -0.00023 1.81052 A14 1.80793 0.00005 -0.00138 0.00058 -0.00081 1.80712 A15 1.89380 -0.00010 0.00113 -0.00029 0.00084 1.89464 A16 1.77836 -0.00007 0.00287 -0.00066 0.00221 1.78057 A17 2.08940 0.00001 -0.00105 0.00038 -0.00067 2.08873 A18 2.05072 0.00005 -0.00120 -0.00011 -0.00131 2.04941 A19 2.14967 0.00217 -0.00334 -0.00065 -0.00400 2.14568 A20 1.99599 -0.00013 0.00125 0.00005 0.00130 1.99729 A21 2.09869 -0.00265 -0.00755 0.00052 -0.00703 2.09166 A22 1.91271 -0.00032 -0.00063 0.00016 -0.00047 1.91224 A23 1.92817 -0.00021 -0.00159 -0.00086 -0.00244 1.92573 A24 1.92659 0.00002 -0.00052 0.00039 -0.00013 1.92646 A25 1.94170 0.00011 -0.00087 0.00033 -0.00054 1.94116 A26 1.90018 0.00000 0.00014 0.00004 0.00019 1.90036 A27 1.93142 -0.00042 -0.00030 -0.00001 -0.00032 1.93111 A28 2.03859 -0.00055 0.00302 0.00299 0.00597 2.04456 A29 1.93748 0.00017 0.00146 0.00222 0.00364 1.94112 A30 1.98336 0.00023 0.00185 0.00260 0.00440 1.98776 A31 2.26765 0.00384 -0.00153 -0.00004 -0.00183 2.26582 A32 2.18787 -0.00343 0.00128 0.00005 0.00105 2.18892 A33 1.82728 -0.00042 0.00002 -0.00012 -0.00020 1.82708 A34 2.00155 -0.00028 0.00060 -0.00036 0.00026 2.00181 A35 2.09739 0.00015 0.00097 -0.00060 0.00036 2.09776 A36 2.09001 0.00021 0.00189 -0.00057 0.00131 2.09132 A37 2.13598 -0.00026 0.00090 -0.00019 0.00069 2.13667 A38 1.83540 -0.00014 0.00033 -0.00014 0.00018 1.83558 A39 1.87794 0.00252 0.00344 0.00026 0.00370 1.88164 A40 1.91776 -0.00180 -0.00103 -0.00024 -0.00128 1.91648 A41 1.87906 0.00013 -0.00202 -0.00038 -0.00240 1.87666 A42 1.93261 -0.00159 -0.00129 0.00000 -0.00128 1.93132 A43 1.94429 0.00049 0.00050 0.00010 0.00061 1.94490 A44 1.91112 0.00028 0.00039 0.00024 0.00062 1.91174 A45 1.89304 0.00276 0.00046 0.00016 0.00062 1.89366 A46 1.83452 -0.00001 0.00027 -0.00016 0.00010 1.83462 A47 1.91552 -0.00103 -0.00011 -0.00004 -0.00015 1.91537 A48 2.01675 -0.00189 -0.00015 0.00022 0.00008 2.01682 A49 1.87293 -0.00060 -0.00003 -0.00044 -0.00047 1.87245 A50 1.92970 0.00082 -0.00041 0.00026 -0.00016 1.92955 A51 1.91588 0.00188 0.00255 0.00044 0.00299 1.91887 A52 1.85307 -0.00052 0.00046 0.00005 0.00051 1.85358 A53 1.87988 0.00016 -0.00038 0.00026 -0.00012 1.87976 A54 1.96186 -0.00044 -0.00259 -0.00057 -0.00316 1.95871 A55 1.90743 -0.00097 -0.00029 -0.00029 -0.00058 1.90684 A56 1.94329 -0.00000 0.00042 0.00017 0.00059 1.94388 A57 1.95380 -0.00025 0.00034 -0.00014 0.00019 1.95399 A58 1.86481 -0.00109 -0.00038 0.00024 -0.00013 1.86467 A59 1.94191 0.00023 0.00016 -0.00021 -0.00005 1.94186 A60 1.77562 0.00115 -0.00073 0.00015 -0.00059 1.77504 A61 1.95452 -0.00035 0.00020 -0.00008 0.00012 1.95463 A62 1.96551 0.00034 0.00033 0.00009 0.00043 1.96593 A63 1.77534 -0.00009 0.00047 0.00008 0.00055 1.77589 A64 1.97525 0.00003 -0.00112 0.00027 -0.00084 1.97441 A65 1.91670 0.00005 0.00107 -0.00049 0.00058 1.91728 A66 1.95098 -0.00068 0.00012 -0.00008 0.00004 1.95102 A67 1.94070 0.00075 0.00011 0.00012 0.00023 1.94092 A68 1.90272 -0.00003 -0.00056 0.00009 -0.00046 1.90225 A69 1.98876 -0.00015 0.00060 -0.00021 0.00040 1.98916 A70 2.10176 -0.00068 0.00022 0.00001 0.00023 2.10198 A71 2.19245 0.00083 -0.00083 0.00020 -0.00064 2.19182 A72 2.26029 0.00119 -0.00020 -0.00042 -0.00070 2.25959 A73 1.86951 -0.00046 0.00019 0.00019 0.00042 1.86993 A74 2.15336 -0.00073 0.00010 0.00024 0.00031 2.15366 A75 2.11543 0.00006 0.00066 0.00002 0.00068 2.11611 A76 2.17790 0.00011 -0.00088 0.00002 -0.00086 2.17704 A77 1.98981 -0.00018 0.00022 -0.00003 0.00019 1.99000 A78 1.91770 0.00036 -0.00034 0.00002 -0.00033 1.91737 A79 2.27473 -0.00098 0.00121 -0.00013 0.00106 2.27579 A80 2.09035 0.00063 -0.00098 0.00013 -0.00084 2.08951 A81 1.97482 0.00066 -0.00016 0.00006 -0.00004 1.97478 A82 2.10649 -0.00035 0.00019 -0.00020 -0.00004 2.10645 A83 2.20186 -0.00032 -0.00004 0.00013 0.00007 2.20192 D1 -1.85775 0.00015 -0.01718 0.00270 -0.01448 -1.87224 D2 2.50145 0.00035 -0.01853 0.00266 -0.01587 2.48559 D3 0.23448 -0.00001 -0.01674 0.00284 -0.01390 0.22058 D4 -3.13698 0.00019 -0.00288 0.00172 -0.00117 -3.13815 D5 -1.25214 0.00045 0.00029 0.00171 0.00200 -1.25014 D6 1.01038 0.00055 -0.00070 0.00148 0.00078 1.01116 D7 2.72941 -0.00002 -0.00081 -0.00138 -0.00219 2.72722 D8 0.82319 -0.00016 -0.00249 -0.00180 -0.00429 0.81889 D9 -1.34416 -0.00003 -0.00323 -0.00151 -0.00474 -1.34890 D10 -2.63130 -0.00062 -0.01199 -0.00372 -0.01572 -2.64702 D11 -0.79167 0.00013 -0.01210 -0.00382 -0.01592 -0.80760 D12 1.47975 -0.00035 -0.01243 -0.00410 -0.01652 1.46323 D13 -2.82755 0.00155 0.00795 0.00076 0.00871 -2.81883 D14 1.61611 0.00028 0.00873 0.00081 0.00954 1.62564 D15 -0.68959 0.00088 0.00785 0.00105 0.00890 -0.68069 D16 0.90609 -0.00111 0.01666 0.00149 0.01815 0.92424 D17 2.65374 0.00137 0.02057 0.00151 0.02208 2.67582 D18 -1.33032 0.00027 0.01958 0.00156 0.02115 -1.30917 D19 -1.33895 0.00003 -0.00093 -0.00082 -0.00175 -1.34070 D20 3.09236 0.00006 -0.00344 -0.00036 -0.00380 3.08856 D21 0.90061 0.00002 -0.00182 -0.00041 -0.00222 0.89839 D22 0.85603 -0.00003 -0.00345 -0.00202 -0.00547 0.85056 D23 2.73014 0.00002 -0.00414 -0.00155 -0.00569 2.72445 D24 -1.25681 0.00004 -0.00391 -0.00204 -0.00595 -1.26277 D25 -1.88526 0.00029 -0.03098 0.00481 -0.02618 -1.91144 D26 2.52163 0.00023 -0.03102 0.00462 -0.02639 2.49524 D27 0.20215 0.00024 -0.03126 0.00480 -0.02646 0.17569 D28 2.62748 -0.00218 -0.01252 -0.00400 -0.01651 2.61097 D29 0.52200 -0.00074 -0.01245 -0.00402 -0.01646 0.50554 D30 -1.55817 -0.00013 -0.01113 -0.00394 -0.01507 -1.57325 D31 -1.16466 0.00039 0.00621 0.00123 0.00743 -1.15722 D32 -3.09421 -0.00025 0.00712 0.00099 0.00810 -3.08611 D33 1.03706 -0.00009 0.00685 0.00084 0.00770 1.04476 D34 -2.50703 0.00030 0.00469 -0.00132 0.00337 -2.50366 D35 -0.34045 -0.00042 0.00492 -0.00105 0.00387 -0.33659 D36 1.73502 0.00001 0.00453 -0.00086 0.00367 1.73868 D37 2.04886 0.00094 -0.00682 0.00089 -0.00592 2.04294 D38 -0.07583 0.00073 -0.00541 0.00130 -0.00411 -0.07995 D39 -2.15917 0.00093 -0.00595 0.00094 -0.00501 -2.16418 D40 0.69489 -0.00006 -0.00453 -0.00575 -0.01030 0.68459 D41 -2.46784 0.00013 -0.00526 -0.00560 -0.01088 -2.47872 D42 3.00697 -0.00009 0.00275 0.00337 0.00614 3.01311 D43 -0.15575 0.00010 0.00202 0.00351 0.00555 -0.15021 D44 0.43451 0.00126 0.02299 0.00726 0.03025 0.46476 D45 -1.61905 0.00049 0.02241 0.00721 0.02962 -1.58942 D46 2.50282 0.00120 0.02308 0.00706 0.03014 2.53296 D47 -2.74200 0.00083 -0.00225 0.00237 0.00011 -2.74188 D48 1.48763 0.00005 -0.00283 0.00232 -0.00051 1.48711 D49 -0.67369 0.00077 -0.00216 0.00217 0.00001 -0.67369 D50 -0.03089 -0.00005 -0.02576 -0.00463 -0.03033 -0.06123 D51 3.10253 -0.00039 -0.01972 -0.00269 -0.02234 3.08019 D52 3.14014 0.00038 -0.00447 -0.00050 -0.00498 3.13516 D53 -0.00962 0.00005 0.00157 0.00144 0.00301 -0.00661 D54 -3.10148 0.00012 0.01774 0.00287 0.02068 -3.08080 D55 0.04617 0.00019 0.01849 0.00316 0.02169 0.06786 D56 0.01243 -0.00013 -0.00227 -0.00101 -0.00328 0.00915 D57 -3.12310 -0.00006 -0.00151 -0.00072 -0.00226 -3.12537 D58 3.04395 0.00037 0.00317 -0.00146 0.00171 3.04566 D59 -0.07522 0.00019 0.00393 -0.00162 0.00231 -0.07291 D60 0.35610 0.00015 -0.00514 0.00213 -0.00302 0.35308 D61 -2.76307 -0.00003 -0.00438 0.00198 -0.00241 -2.76548 D62 -3.10266 -0.00043 0.00149 0.00341 0.00489 -3.09778 D63 0.04828 -0.00006 -0.00543 0.00119 -0.00426 0.04402 D64 -0.41274 -0.00022 0.00950 -0.00017 0.00933 -0.40342 D65 2.73820 0.00015 0.00258 -0.00239 0.00018 2.73838 D66 -3.03577 -0.00037 0.00311 -0.00015 0.00296 -3.03281 D67 0.08207 -0.00018 0.00231 0.00000 0.00231 0.08438 D68 3.09736 0.00018 -0.00677 0.00135 -0.00543 3.09193 D69 -0.05372 0.00000 -0.00654 0.00190 -0.00465 -0.05837 D70 0.00309 -0.00013 -0.00084 0.00081 -0.00004 0.00305 D71 -3.10723 -0.00025 0.00363 0.00042 0.00406 -3.10317 D72 -0.00965 0.00016 0.00193 0.00014 0.00207 -0.00758 D73 3.12549 0.00009 0.00113 -0.00017 0.00099 3.12648 D74 0.85777 0.00207 -0.00106 -0.00091 -0.00197 0.85580 D75 2.91602 0.00238 -0.00043 -0.00092 -0.00135 2.91466 D76 -1.20035 0.00136 -0.00192 -0.00131 -0.00324 -1.20358 D77 2.95387 0.00052 -0.00094 -0.00105 -0.00198 2.95189 D78 -1.27107 0.00083 -0.00030 -0.00106 -0.00136 -1.27243 D79 0.89575 -0.00020 -0.00180 -0.00145 -0.00325 0.89251 D80 -1.19798 0.00011 -0.00100 -0.00067 -0.00166 -1.19964 D81 0.86027 0.00041 -0.00036 -0.00068 -0.00104 0.85922 D82 3.02709 -0.00061 -0.00186 -0.00107 -0.00293 3.02416 D83 0.61541 0.00000 -0.00221 0.00036 -0.00185 0.61356 D84 2.71102 -0.00086 -0.00232 0.00044 -0.00188 2.70914 D85 -1.44154 -0.00083 -0.00303 0.00039 -0.00264 -1.44418 D86 2.70137 0.00235 -0.00153 0.00058 -0.00095 2.70041 D87 -1.48621 0.00150 -0.00164 0.00066 -0.00098 -1.48719 D88 0.64442 0.00152 -0.00235 0.00061 -0.00174 0.64268 D89 -1.45053 0.00081 -0.00201 0.00036 -0.00165 -1.45218 D90 0.64508 -0.00005 -0.00213 0.00045 -0.00167 0.64341 D91 2.77571 -0.00003 -0.00284 0.00040 -0.00244 2.77327 D92 -1.52804 0.00029 0.00435 -0.00131 0.00304 -1.52501 D93 0.45732 -0.00045 0.00366 -0.00101 0.00265 0.45998 D94 2.56031 0.00046 0.00372 -0.00086 0.00286 2.56318 D95 2.66010 -0.00142 0.00242 -0.00155 0.00086 2.66097 D96 -1.63771 -0.00216 0.00173 -0.00125 0.00048 -1.63724 D97 0.46528 -0.00125 0.00178 -0.00109 0.00069 0.46597 D98 0.51329 0.00017 0.00438 -0.00088 0.00350 0.51679 D99 2.49866 -0.00057 0.00370 -0.00058 0.00312 2.50177 D100 -1.68154 0.00034 0.00375 -0.00043 0.00333 -1.67821 D101 1.41342 -0.00023 -0.00090 0.00033 -0.00056 1.41286 D102 -0.69920 0.00012 0.00008 0.00000 0.00009 -0.69911 D103 -2.83016 0.00010 0.00064 -0.00015 0.00050 -2.82966 D104 -0.63728 -0.00004 -0.00079 0.00033 -0.00046 -0.63775 D105 -2.74990 0.00031 0.00019 -0.00000 0.00019 -2.74972 D106 1.40232 0.00030 0.00075 -0.00015 0.00060 1.40292 D107 -2.73255 -0.00047 -0.00075 0.00029 -0.00045 -2.73300 D108 1.43801 -0.00012 0.00023 -0.00004 0.00020 1.43821 D109 -0.69295 -0.00014 0.00079 -0.00019 0.00061 -0.69234 D110 0.00444 0.00005 -0.00052 -0.00144 -0.00196 0.00248 D111 3.11857 0.00012 -0.00442 -0.00111 -0.00552 3.11305 D112 3.13849 -0.00024 0.00506 0.00035 0.00542 -3.13927 D113 -0.03057 -0.00017 0.00116 0.00068 0.00186 -0.02870 D114 -0.01474 0.00013 0.00019 -0.00120 -0.00102 -0.01576 D115 -3.12245 0.00001 0.00502 -0.00161 0.00341 -3.11904 D116 3.13674 0.00032 -0.00006 -0.00177 -0.00185 3.13489 D117 0.02903 0.00020 0.00478 -0.00218 0.00258 0.03161 Item Value Threshold Converged? Maximum Force 0.003836 0.002500 NO RMS Force 0.000817 0.001667 YES Maximum Displacement 0.187215 0.010000 NO RMS Displacement 0.036076 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.872779 0.000000 3 P 2.760196 5.259657 0.000000 4 O 1.601175 1.668494 4.088265 0.000000 5 O 1.624862 3.773596 1.658129 2.550572 0.000000 6 O 3.940289 1.599535 6.491996 2.443627 4.924730 7 O 1.579808 3.991332 3.264060 2.487076 2.555905 8 O 3.128478 1.603556 5.596261 2.565066 4.407445 9 O 3.294857 5.371014 1.587796 4.620731 2.553570 10 O 4.054568 6.206215 1.588699 5.084638 2.550861 11 O 8.621015 6.219914 10.914108 7.024136 9.258460 12 O 6.220057 4.301689 8.752874 4.724193 7.167743 13 O 1.497453 3.122332 3.158495 2.593049 2.559118 14 O 3.627620 1.470451 5.422159 2.646265 3.986139 15 O 3.071714 5.904699 1.486305 4.527291 2.554790 16 O 8.734538 8.183026 11.254514 8.186997 10.265374 17 N 4.313453 3.999154 6.921845 3.950045 5.916930 18 N 7.631226 5.980622 10.303336 6.354995 8.841377 19 N 5.592033 4.310686 8.328342 4.580094 7.007469 20 N 6.525527 6.018103 9.095021 6.028674 8.092812 21 N 9.026240 7.762997 11.690884 7.987867 10.379083 22 C 5.316340 2.640667 7.783053 3.824217 6.199640 23 C 7.525666 5.559998 10.117879 6.075909 8.554266 24 C 6.225069 3.856451 8.644241 4.645710 7.008573 25 C 7.695815 5.157424 10.122466 6.132088 8.489294 26 C 8.126182 5.752254 10.724484 6.640315 9.136540 27 C 5.453222 4.738129 8.117836 4.814426 7.001192 28 C 6.874689 5.506830 9.584840 5.786173 8.230476 29 C 7.725463 7.012461 10.322163 7.070478 9.243693 30 C 7.841129 6.728984 10.515498 6.912958 9.264637 31 C 8.879484 7.352860 11.541204 7.668992 10.120699 32 H 2.126352 4.841112 2.800918 3.333382 2.619137 33 H 2.684279 2.158299 4.921605 2.666592 3.948216 34 H 4.574836 6.871831 2.142180 5.603390 3.134005 35 H 2.867003 4.779638 2.138730 4.188758 2.624032 36 H 8.551938 6.155674 10.686621 6.954412 9.030588 37 H 3.889228 3.166290 6.555001 3.419186 5.470673 38 H 4.667577 4.745795 7.085262 4.617551 6.287057 39 H 4.902706 3.484170 7.626832 3.730104 6.217831 40 H 5.523419 2.708735 7.769203 4.080369 6.197658 41 H 5.758257 3.108189 8.331524 4.401134 6.822019 42 H 8.213500 6.368442 10.709740 6.745148 9.133905 43 H 6.162533 3.977944 8.367831 4.562798 6.710806 44 H 7.922341 5.191436 10.296980 6.398858 8.686618 45 H 9.213721 6.830446 11.804453 7.722087 10.209248 46 H 7.923918 5.506402 10.586976 6.528395 9.052710 47 H 9.727639 8.094751 12.356422 8.442706 10.890886 6 7 8 9 10 6 O 0.000000 7 O 4.605963 0.000000 8 O 2.511526 4.127106 0.000000 9 O 6.821689 4.197035 5.437597 0.000000 10 O 7.405273 4.567811 6.809352 2.468930 0.000000 11 O 4.854122 9.085932 7.124617 11.369279 11.464896 12 O 2.706989 6.382890 4.992968 9.327749 9.577500 13 O 4.439556 2.649879 2.713677 2.955318 4.586661 14 O 2.625011 4.993527 2.639442 5.338597 6.082493 15 O 6.949988 2.830346 6.058150 2.658374 2.628317 16 O 7.244170 8.105635 7.515191 11.701833 12.624782 17 N 3.730026 4.113031 3.142521 7.190685 8.333254 18 N 4.465939 7.501973 6.139880 10.853400 11.321273 19 N 3.178137 5.476600 4.064210 8.752459 9.531394 20 N 5.284044 6.052096 5.269486 9.462336 10.488302 21 N 6.388376 8.628220 7.596891 12.251493 12.842253 22 C 1.450842 6.055821 3.386645 7.998064 8.604806 23 C 3.967014 7.606676 6.037121 10.663110 10.985780 24 C 2.405322 6.722836 4.753185 9.071798 9.356201 25 C 3.787605 8.229209 5.881146 10.460736 10.816400 26 C 4.267075 8.460550 6.155815 11.081147 11.577107 27 C 4.001456 5.160321 4.094761 8.479333 9.463144 28 C 4.177827 6.658403 5.380523 10.081488 10.735098 29 C 6.031435 7.202957 6.423109 10.768399 11.658775 30 C 5.492577 7.447116 6.416676 11.020065 11.737278 31 C 5.855669 8.616183 7.420414 12.125780 12.583585 32 H 5.563724 0.989364 4.934152 3.866844 4.106811 33 H 3.351549 3.779284 0.991081 4.618845 6.215287 34 H 7.956619 4.787644 7.502226 3.262170 0.972744 35 H 6.257847 3.899015 4.631761 0.982934 3.315589 36 H 4.936566 9.115244 7.217573 11.136153 11.118147 37 H 3.088944 4.069239 2.163361 6.681960 7.933472 38 H 4.673969 4.356540 3.681570 7.268350 8.577559 39 H 2.251566 4.912699 3.546907 8.098431 8.745098 40 H 2.092419 6.486844 3.616586 7.862500 8.463491 41 H 2.064137 6.461215 3.327745 8.426436 9.281828 42 H 4.771808 8.208089 6.988998 11.363470 11.483921 43 H 2.717630 6.681452 5.165959 8.895110 8.913793 44 H 4.045056 8.633420 5.835743 10.478038 10.979430 45 H 5.352898 9.518725 7.218107 12.167680 12.633824 46 H 4.139488 8.310843 5.641028 10.819089 11.544637 47 H 6.542680 9.491080 8.285846 12.974970 13.324615 11 12 13 14 15 11 O 0.000000 12 O 3.100056 0.000000 13 O 9.266235 6.932272 0.000000 14 O 6.397714 5.136545 3.757132 0.000000 15 O 11.438431 8.995908 3.552038 6.379463 0.000000 16 O 8.901460 6.423536 8.894729 9.574831 10.745367 17 N 7.661600 4.779465 4.307357 5.433449 6.693303 18 N 4.347511 2.336834 8.173845 7.038772 10.300313 19 N 5.695523 2.851400 5.935151 5.632880 8.260386 20 N 7.967519 5.176662 6.616125 7.435255 8.700221 21 N 6.406843 4.549266 9.464358 8.965964 11.453734 22 C 3.751946 2.424271 5.672820 3.119754 8.342450 23 C 2.921875 1.427829 8.148278 6.386414 10.298670 24 C 2.460618 1.434437 6.837092 4.319409 9.119560 25 C 1.419445 2.386108 8.187985 5.449767 10.635633 26 C 2.367855 2.354267 8.557263 6.345641 11.063883 27 C 7.080264 4.209646 5.605139 6.155416 7.874003 28 C 5.402595 2.854594 7.297391 6.740603 9.477034 29 C 7.839418 5.267555 7.930795 8.392500 9.918937 30 C 6.527735 4.169538 8.197124 8.016836 10.257219 31 C 5.179422 3.651108 9.412893 8.430821 11.438791 32 H 10.027720 7.348320 2.998030 5.714361 2.001098 33 H 8.065022 5.880308 1.877592 2.985050 5.377397 34 H 11.920421 9.968815 5.253000 6.847382 2.664440 35 H 10.923281 8.819792 2.151389 4.860620 2.983663 36 H 0.970244 3.581418 9.232339 6.133550 11.308734 37 H 7.303443 4.607840 3.737133 4.547606 6.537822 38 H 8.648956 5.777257 4.453048 6.139269 6.724436 39 H 5.217983 2.259727 5.387680 4.784356 7.668566 40 H 3.976120 3.367734 5.797063 2.628227 8.508700 41 H 4.117855 2.773349 5.894116 3.712610 8.823451 42 H 2.803184 2.073163 8.964745 7.127369 10.869139 43 H 2.565424 2.053495 6.938925 4.232985 8.911423 44 H 2.087492 3.295804 8.254142 5.270434 10.921408 45 H 2.502395 3.299245 9.645601 7.365702 12.138131 46 H 3.313701 2.793146 8.175479 6.164522 10.915388 47 H 5.000724 4.096498 10.319377 9.073790 12.296027 16 17 18 19 20 16 O 0.000000 17 N 4.617964 0.000000 18 N 4.600009 4.802094 0.000000 19 N 4.086564 2.326761 2.488235 0.000000 20 N 2.298605 2.322891 4.090465 2.392030 0.000000 21 N 3.061775 5.457540 2.253893 3.577825 3.764254 22 C 7.582125 4.665447 4.205798 3.578860 5.844686 23 C 6.021982 5.431978 1.451528 3.180556 5.244562 24 C 7.592072 5.413358 3.520957 3.783722 6.172783 25 C 8.018796 6.483329 3.689863 4.616787 6.898828 26 C 6.799788 6.065829 2.527970 3.941319 5.990221 27 C 3.476085 1.380788 3.666344 1.394012 1.295164 28 C 3.598216 3.563547 1.374917 1.376567 2.731163 29 C 1.219627 3.641127 3.608056 2.867757 1.415881 30 C 2.385179 4.098009 2.215380 2.425768 2.420267 31 C 4.270218 5.742455 1.396186 3.550173 4.494463 32 H 8.809766 4.927337 8.447214 6.415712 6.810787 33 H 7.996335 3.455002 7.004338 4.804223 5.708579 34 H 12.882616 8.752900 11.669691 9.931701 10.819017 35 H 10.974055 6.427214 10.242598 8.065941 8.714427 36 H 9.686541 8.079101 5.158616 6.269691 8.608830 37 H 5.429217 1.015084 4.987067 2.542648 3.146904 38 H 4.603162 1.013060 5.624014 3.202183 2.414600 39 H 5.047311 2.522136 2.787889 1.014236 3.264823 40 H 8.633263 5.499715 5.237315 4.639006 6.845964 41 H 7.020069 4.351790 3.955103 3.229536 5.337434 42 H 6.577383 6.333269 2.062596 4.090005 6.033555 43 H 8.419496 6.044312 4.326616 4.581742 6.962840 44 H 8.613141 6.839025 4.529816 5.174095 7.399185 45 H 7.216300 7.025910 3.036070 4.837902 6.708190 46 H 6.343567 5.531181 2.652944 3.554381 5.446566 47 H 5.190494 6.783793 2.159645 4.542518 5.573342 21 22 23 24 25 21 N 0.000000 22 C 6.286860 0.000000 23 C 3.637156 3.409768 0.000000 24 C 5.762977 1.525393 2.353829 0.000000 25 C 5.823337 2.551457 2.377257 1.548105 0.000000 26 C 4.457591 3.231577 1.536191 2.385697 1.528156 27 C 4.087275 4.646461 4.546176 5.085889 5.960830 28 C 2.261025 4.253581 2.559974 4.018978 4.506437 29 C 2.590535 6.372795 4.975045 6.409210 6.909415 30 C 1.384070 5.601842 3.641141 5.366384 5.711002 31 C 1.303718 5.569267 2.530835 4.814301 4.735047 32 H 9.494703 7.010651 8.573206 7.681647 9.196818 33 H 8.355120 4.329481 6.961047 5.674553 6.848011 34 H 13.127741 9.198243 11.368798 9.844329 11.333495 35 H 11.592541 7.417763 10.109144 8.576787 9.930599 36 H 7.283177 3.864147 3.710466 2.681689 1.961534 37 H 5.957501 4.005244 5.382223 4.978464 6.058723 38 H 5.982831 5.612921 6.364766 6.414902 7.450258 39 H 4.321764 2.831199 3.027742 3.071632 4.161368 40 H 7.338869 1.094253 4.319604 2.168380 2.911081 41 H 5.852128 1.094984 3.402683 2.178665 2.736899 42 H 3.926402 4.242413 1.096276 2.938923 2.812803 43 H 6.570158 2.152358 3.097826 1.096627 2.199271 44 H 6.576801 2.626315 3.350183 2.209643 1.100140 45 H 4.617672 4.272330 2.206711 3.349276 2.183102 46 H 4.352328 3.118841 2.168085 2.798575 2.178093 47 H 2.130034 6.108534 2.802152 5.152328 4.829921 26 27 28 29 30 26 C 0.000000 27 C 5.265715 0.000000 28 C 3.472561 2.332733 0.000000 29 C 5.772790 2.376667 2.463373 0.000000 30 C 4.493882 2.720727 1.378546 1.469446 0.000000 31 C 3.390806 4.455237 2.193841 3.580376 2.135360 32 H 9.446630 6.009575 7.582661 7.977322 8.307796 33 H 7.137643 4.615631 6.160485 6.965968 7.116063 34 H 12.061697 9.843455 11.089667 11.953396 12.047493 35 H 10.476419 7.742020 9.419084 10.045277 10.333930 36 H 3.224728 7.635311 6.130166 8.588078 7.322930 37 H 5.820053 2.053270 3.889652 4.391956 4.648194 38 H 6.975415 1.986300 4.313990 3.829327 4.599091 39 H 3.815251 2.096194 2.076618 3.833508 3.306091 40 H 3.916817 5.629917 5.337966 7.427989 6.677618 41 H 2.992357 4.224182 3.875451 5.843111 5.131249 42 H 2.178138 5.418877 3.329894 5.619242 4.219756 43 H 3.291076 5.838701 4.859950 7.236414 6.203783 44 H 2.199968 6.432406 5.204022 7.503941 6.393798 45 H 1.091871 6.123708 4.148240 6.300081 4.948501 46 H 1.094760 4.751283 3.225377 5.319541 4.193416 47 H 3.508707 5.519900 3.223150 4.609211 3.192898 31 32 33 34 35 31 C 0.000000 32 H 9.528033 0.000000 33 H 8.259471 4.450584 0.000000 34 H 12.888882 4.207901 6.930757 0.000000 35 H 11.506597 3.726011 3.755978 4.099771 0.000000 36 H 6.069721 10.026769 8.118386 11.582304 10.749672 37 H 6.073740 4.925835 2.575625 8.447240 5.879557 38 H 6.437631 5.030921 3.775009 8.980710 6.473374 39 H 4.050272 5.886467 4.325900 9.157281 7.465606 40 H 6.578332 7.391759 4.480041 9.122067 7.321198 41 H 5.247316 7.425690 4.316496 9.902851 7.747991 42 H 2.686605 9.147193 7.893017 11.805684 10.871998 43 H 5.578872 7.592394 6.004560 9.363620 8.508112 44 H 5.562672 9.593163 6.796438 11.571977 9.918172 45 H 3.485965 10.502895 8.202780 13.108070 11.564067 46 H 3.531190 9.299275 6.621270 12.078383 10.140925 47 H 1.082527 10.405333 9.157155 13.617332 12.384481 36 37 38 39 40 36 H 0.000000 37 H 7.646285 0.000000 38 H 9.078668 1.699887 0.000000 39 H 5.670607 2.476793 3.517744 0.000000 40 H 3.855994 4.726398 6.400149 3.880782 0.000000 41 H 4.412167 3.685092 5.239025 2.751747 1.788205 42 H 3.593125 6.346223 7.262420 3.911608 5.061626 43 H 2.434782 5.603564 7.051438 3.750732 2.440616 44 H 2.344298 6.285354 7.767580 4.732564 2.645155 45 H 3.442517 6.829762 7.902807 4.819446 4.859683 46 H 4.079165 5.242282 6.376456 3.582572 3.832023 47 H 5.920283 7.069764 7.505142 4.932568 7.048260 41 42 43 44 45 41 H 0.000000 42 H 4.388934 0.000000 43 H 3.072085 3.385197 0.000000 44 H 2.658715 3.875651 2.806313 0.000000 45 H 4.006702 2.436146 4.125898 2.709530 0.000000 46 H 2.520032 3.056690 3.849862 2.447180 1.780071 47 H 5.853051 2.584661 5.833432 5.685754 3.297169 46 47 46 H 0.000000 47 H 3.871343 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.176008 0.419515 -0.111276 2 15 0 -1.149751 -1.308072 0.966957 3 15 0 -5.880377 0.321349 -0.654818 4 8 0 -1.895828 -0.523043 -0.302283 5 8 0 -4.409904 -0.441707 -0.724445 6 8 0 0.314081 -1.356898 0.324055 7 8 0 -2.911115 1.585775 -1.143489 8 8 0 -1.023721 -0.163580 2.083042 9 8 0 -6.312790 0.168575 0.865305 10 8 0 -6.861610 -0.694963 -1.381630 11 8 0 4.009430 -4.292187 -0.812154 12 8 0 2.674092 -1.500394 -0.994105 13 8 0 -3.454675 0.768720 1.317978 14 8 0 -1.766190 -2.587491 1.348161 15 8 0 -5.738098 1.677284 -1.246680 16 8 0 4.520528 4.539106 0.179324 17 7 0 0.550527 2.311620 0.955847 18 7 0 4.418534 0.035621 -0.752502 19 7 0 2.369191 1.064827 0.213025 20 7 0 2.575110 3.407979 0.647818 21 7 0 5.704529 1.886298 -0.787743 22 6 0 1.297273 -2.292155 0.837444 23 6 0 4.092049 -1.372411 -0.885872 24 6 0 2.219337 -2.678940 -0.314519 25 6 0 3.491286 -3.413361 0.174768 26 6 0 4.484577 -2.259419 0.305355 27 6 0 1.887444 2.311085 0.610555 28 6 0 3.666499 1.069844 -0.247305 29 6 0 3.909886 3.483359 0.181546 30 6 0 4.459252 2.197417 -0.269920 31 6 0 5.649752 0.614015 -1.066982 32 1 0 -3.770046 2.008366 -1.393480 33 1 0 -1.906678 0.255168 2.248204 34 1 0 -7.148893 -0.350659 -2.244853 35 1 0 -5.574639 0.430628 1.459123 36 1 0 3.375194 -5.012305 -0.955504 37 1 0 0.205218 1.508717 1.472088 38 1 0 0.274086 3.202837 1.350312 39 1 0 1.726118 0.345146 -0.098731 40 1 0 0.793248 -3.175296 1.241685 41 1 0 1.847321 -1.786125 1.637676 42 1 0 4.567576 -1.731272 -1.806151 43 1 0 1.660410 -3.285737 -1.037008 44 1 0 3.323589 -3.937619 1.127311 45 1 0 5.518446 -2.607423 0.258555 46 1 0 4.334934 -1.712129 1.241613 47 1 0 6.443181 0.021225 -1.503942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2079722 0.0628915 0.0523413 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4099.0600514791 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67037585 A.U. after 11 cycles Convg = 0.9578D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003849757 RMS 0.000738686 Step number 70 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.99D+00 RLast= 1.11D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00261 0.00362 0.00427 0.00515 0.00648 Eigenvalues --- 0.00733 0.01097 0.01212 0.01276 0.01453 Eigenvalues --- 0.01725 0.01862 0.02265 0.02328 0.02379 Eigenvalues --- 0.02635 0.02739 0.02959 0.03047 0.03138 Eigenvalues --- 0.03251 0.03520 0.03746 0.03806 0.04393 Eigenvalues --- 0.04758 0.04942 0.05199 0.05312 0.05476 Eigenvalues --- 0.05601 0.05669 0.05971 0.06069 0.06302 Eigenvalues --- 0.06518 0.07074 0.07455 0.07653 0.08282 Eigenvalues --- 0.08618 0.10680 0.11363 0.11683 0.12033 Eigenvalues --- 0.13811 0.14403 0.14443 0.14497 0.15112 Eigenvalues --- 0.15315 0.15660 0.15770 0.15963 0.16000 Eigenvalues --- 0.16065 0.16402 0.16448 0.16725 0.16868 Eigenvalues --- 0.17479 0.17851 0.18185 0.18783 0.20027 Eigenvalues --- 0.20462 0.20943 0.21474 0.22137 0.22715 Eigenvalues --- 0.23365 0.23770 0.24311 0.24477 0.24890 Eigenvalues --- 0.24991 0.25033 0.25269 0.25751 0.26081 Eigenvalues --- 0.26627 0.27679 0.27752 0.28596 0.32916 Eigenvalues --- 0.33906 0.34068 0.34273 0.34314 0.34385 Eigenvalues --- 0.34391 0.34492 0.37346 0.38350 0.39271 Eigenvalues --- 0.40510 0.41652 0.42361 0.44043 0.45385 Eigenvalues --- 0.46998 0.47801 0.51031 0.51191 0.52377 Eigenvalues --- 0.55142 0.55699 0.56335 0.59850 0.60662 Eigenvalues --- 0.61310 0.61395 0.62881 0.64046 0.66740 Eigenvalues --- 0.68110 0.74583 0.75257 0.77059 0.79101 Eigenvalues --- 0.79989 0.82507 0.90328 0.91933 0.93162 Eigenvalues --- 0.95884 0.98094 0.99131 1.00037 1.00282 Eigenvalues --- 1.02415 1.02803 1.20077 1.47994 5.23207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.936 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.77539 -0.77539 Cosine: 0.936 > 0.500 Length: 1.068 GDIIS step was calculated using 2 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.03333332 RMS(Int)= 0.00016428 Iteration 2 RMS(Cart)= 0.00040597 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02578 -0.00238 -0.00073 -0.00137 -0.00209 3.02369 R2 3.07054 0.00139 -0.00185 0.00119 -0.00066 3.06989 R3 2.98541 0.00009 0.00001 -0.00013 -0.00012 2.98529 R4 2.82978 -0.00016 0.00006 -0.00011 -0.00004 2.82973 R5 3.15300 -0.00223 0.00346 -0.00096 0.00250 3.15549 R6 3.02268 -0.00013 0.00051 -0.00025 0.00026 3.02294 R7 3.03028 0.00100 -0.00035 0.00043 0.00008 3.03036 R8 2.77875 -0.00000 0.00008 0.00003 0.00011 2.77886 R9 3.13341 0.00034 -0.00236 -0.00043 -0.00280 3.13061 R10 3.00050 -0.00051 0.00099 -0.00027 0.00073 3.00123 R11 3.00221 -0.00045 0.00009 -0.00035 -0.00026 3.00194 R12 2.80871 -0.00000 0.00012 0.00017 0.00029 2.80900 R13 2.74169 0.00051 0.00313 0.00056 0.00370 2.74539 R14 1.86963 0.00006 0.00031 0.00032 0.00062 1.87025 R15 1.87287 -0.00032 -0.00025 -0.00019 -0.00043 1.87244 R16 1.85748 0.00015 0.00004 -0.00003 0.00002 1.85749 R17 1.83822 0.00001 -0.00013 -0.00000 -0.00014 1.83808 R18 2.68236 0.00005 -0.00001 0.00004 0.00003 2.68239 R19 1.83350 0.00000 0.00005 -0.00001 0.00004 1.83354 R20 2.69821 0.00141 0.00118 0.00013 0.00132 2.69952 R21 2.71069 0.00126 -0.00050 -0.00016 -0.00066 2.71003 R22 2.30476 -0.00039 0.00036 -0.00024 0.00011 2.30488 R23 2.60931 0.00087 -0.00024 0.00047 0.00023 2.60954 R24 1.91823 -0.00040 0.00011 -0.00013 -0.00002 1.91821 R25 1.91441 -0.00014 0.00007 -0.00009 -0.00003 1.91438 R26 2.74299 0.00070 -0.00104 -0.00019 -0.00123 2.74176 R27 2.59822 0.00090 -0.00017 -0.00003 -0.00016 2.59805 R28 2.63841 0.00011 -0.00003 0.00004 0.00004 2.63845 R29 2.63430 0.00052 -0.00068 0.00034 -0.00035 2.63395 R30 2.60134 0.00045 -0.00035 0.00051 0.00016 2.60149 R31 1.91663 0.00019 -0.00020 0.00020 0.00000 1.91663 R32 2.44750 -0.00068 0.00024 -0.00024 -0.00000 2.44750 R33 2.67563 0.00033 -0.00198 0.00089 -0.00109 2.67453 R34 2.61551 -0.00054 -0.00010 0.00017 0.00003 2.61555 R35 2.46367 -0.00071 0.00009 -0.00005 0.00002 2.46369 R36 2.88258 0.00037 0.00002 0.00001 0.00004 2.88261 R37 2.06784 0.00002 -0.00026 -0.00002 -0.00028 2.06756 R38 2.06922 -0.00005 -0.00024 -0.00006 -0.00030 2.06892 R39 2.90298 -0.00000 0.00006 0.00002 0.00008 2.90306 R40 2.07166 -0.00001 -0.00005 -0.00005 -0.00010 2.07156 R41 2.92549 -0.00029 0.00001 -0.00011 -0.00010 2.92539 R42 2.07233 -0.00000 0.00007 -0.00001 0.00006 2.07239 R43 2.88780 -0.00076 -0.00016 -0.00018 -0.00034 2.88745 R44 2.07896 -0.00001 0.00002 -0.00000 0.00002 2.07899 R45 2.06334 0.00000 0.00002 0.00000 0.00003 2.06336 R46 2.06880 -0.00002 -0.00001 0.00000 -0.00001 2.06879 R47 2.60508 0.00068 -0.00008 -0.00017 -0.00025 2.60482 R48 2.77685 -0.00029 0.00056 -0.00008 0.00048 2.77733 R49 2.04568 0.00005 -0.00005 0.00002 -0.00003 2.04565 A1 1.82360 0.00015 0.00079 0.00009 0.00087 1.82448 A2 1.79524 -0.00009 0.00192 -0.00004 0.00188 1.79713 A3 1.98223 -0.00007 -0.00205 0.00046 -0.00159 1.98064 A4 1.84632 -0.00028 0.00011 -0.00063 -0.00053 1.84579 A5 1.92034 -0.00007 0.00087 -0.00057 0.00030 1.92063 A6 2.07450 0.00033 -0.00128 0.00062 -0.00065 2.07384 A7 1.68890 0.00139 0.00345 0.00036 0.00381 1.69271 A8 1.80164 0.00064 -0.00138 0.00003 -0.00135 1.80029 A9 2.00328 -0.00109 -0.00155 -0.00009 -0.00164 2.00164 A10 1.80247 0.00004 -0.00082 -0.00011 -0.00093 1.80154 A11 2.05024 -0.00042 -0.00073 0.00022 -0.00051 2.04974 A12 2.06407 -0.00014 0.00133 -0.00031 0.00101 2.06508 A13 1.81052 0.00001 -0.00018 -0.00003 -0.00021 1.81031 A14 1.80712 0.00004 -0.00063 0.00102 0.00040 1.80752 A15 1.89464 -0.00006 0.00065 -0.00017 0.00048 1.89512 A16 1.78057 -0.00010 0.00171 -0.00073 0.00098 1.78155 A17 2.08873 0.00001 -0.00052 0.00009 -0.00044 2.08829 A18 2.04941 0.00009 -0.00102 -0.00003 -0.00104 2.04837 A19 2.14568 0.00139 -0.00310 -0.00067 -0.00377 2.14191 A20 1.99729 -0.00021 0.00101 0.00014 0.00115 1.99844 A21 2.09166 -0.00142 -0.00545 0.00001 -0.00544 2.08622 A22 1.91224 -0.00027 -0.00036 -0.00029 -0.00065 1.91159 A23 1.92573 -0.00025 -0.00190 -0.00035 -0.00225 1.92348 A24 1.92646 0.00004 -0.00010 0.00036 0.00025 1.92671 A25 1.94116 0.00008 -0.00042 0.00032 -0.00009 1.94107 A26 1.90036 -0.00002 0.00014 -0.00013 0.00001 1.90037 A27 1.93111 -0.00035 -0.00025 -0.00024 -0.00049 1.93062 A28 2.04456 -0.00057 0.00463 -0.00065 0.00393 2.04849 A29 1.94112 0.00001 0.00282 -0.00051 0.00226 1.94338 A30 1.98776 0.00018 0.00341 -0.00049 0.00284 1.99060 A31 2.26582 0.00385 -0.00142 -0.00012 -0.00176 2.26406 A32 2.18892 -0.00349 0.00081 -0.00034 0.00024 2.18916 A33 1.82708 -0.00037 -0.00015 0.00017 -0.00006 1.82702 A34 2.00181 -0.00027 0.00020 -0.00048 -0.00027 2.00154 A35 2.09776 0.00015 0.00028 -0.00089 -0.00061 2.09714 A36 2.09132 0.00016 0.00102 -0.00065 0.00036 2.09168 A37 2.13667 -0.00035 0.00053 -0.00026 0.00026 2.13693 A38 1.83558 -0.00010 0.00014 0.00005 0.00018 1.83575 A39 1.88164 0.00154 0.00287 0.00046 0.00333 1.88497 A40 1.91648 -0.00139 -0.00099 -0.00004 -0.00103 1.91546 A41 1.87666 0.00040 -0.00186 -0.00040 -0.00227 1.87438 A42 1.93132 -0.00117 -0.00100 -0.00061 -0.00160 1.92972 A43 1.94490 0.00049 0.00047 0.00043 0.00091 1.94581 A44 1.91174 0.00017 0.00048 0.00016 0.00064 1.91239 A45 1.89366 0.00257 0.00048 -0.00020 0.00029 1.89395 A46 1.83462 -0.00001 0.00008 0.00009 0.00017 1.83480 A47 1.91537 -0.00098 -0.00012 -0.00003 -0.00015 1.91522 A48 2.01682 -0.00171 0.00006 0.00016 0.00022 2.01704 A49 1.87245 -0.00059 -0.00037 -0.00034 -0.00070 1.87175 A50 1.92955 0.00076 -0.00012 0.00031 0.00019 1.92973 A51 1.91887 0.00148 0.00232 0.00070 0.00303 1.92190 A52 1.85358 -0.00047 0.00039 0.00013 0.00052 1.85411 A53 1.87976 0.00021 -0.00009 -0.00022 -0.00031 1.87945 A54 1.95871 -0.00019 -0.00245 -0.00098 -0.00343 1.95528 A55 1.90684 -0.00087 -0.00045 0.00007 -0.00039 1.90645 A56 1.94388 -0.00008 0.00045 0.00034 0.00079 1.94467 A57 1.95399 -0.00024 0.00015 0.00033 0.00047 1.95447 A58 1.86467 -0.00095 -0.00010 -0.00016 -0.00026 1.86441 A59 1.94186 0.00021 -0.00004 0.00006 0.00002 1.94188 A60 1.77504 0.00103 -0.00045 -0.00027 -0.00073 1.77431 A61 1.95463 -0.00029 0.00009 0.00006 0.00016 1.95479 A62 1.96593 0.00028 0.00033 -0.00005 0.00028 1.96621 A63 1.77589 -0.00006 0.00043 -0.00007 0.00036 1.77625 A64 1.97441 0.00006 -0.00065 -0.00011 -0.00077 1.97364 A65 1.91728 0.00001 0.00045 0.00028 0.00072 1.91800 A66 1.95102 -0.00064 0.00003 -0.00012 -0.00009 1.95093 A67 1.94092 0.00068 0.00018 0.00004 0.00022 1.94114 A68 1.90225 -0.00001 -0.00036 -0.00001 -0.00037 1.90188 A69 1.98916 0.00002 0.00031 -0.00019 0.00011 1.98927 A70 2.10198 -0.00083 0.00017 -0.00027 -0.00009 2.10189 A71 2.19182 0.00081 -0.00049 0.00046 -0.00003 2.19179 A72 2.25959 0.00128 -0.00054 -0.00010 -0.00070 2.25889 A73 1.86993 -0.00053 0.00033 -0.00008 0.00028 1.87022 A74 2.15366 -0.00075 0.00024 0.00018 0.00039 2.15405 A75 2.11611 0.00001 0.00053 -0.00016 0.00036 2.11647 A76 2.17704 0.00015 -0.00067 0.00027 -0.00040 2.17664 A77 1.99000 -0.00016 0.00015 -0.00011 0.00004 1.99004 A78 1.91737 0.00038 -0.00026 0.00003 -0.00023 1.91713 A79 2.27579 -0.00110 0.00082 -0.00026 0.00055 2.27634 A80 2.08951 0.00072 -0.00065 0.00020 -0.00044 2.08908 A81 1.97478 0.00063 -0.00003 -0.00017 -0.00015 1.97463 A82 2.10645 -0.00034 -0.00003 0.00000 -0.00005 2.10640 A83 2.20192 -0.00029 0.00005 0.00018 0.00020 2.20213 D1 -1.87224 0.00028 -0.01123 0.00929 -0.00194 -1.87417 D2 2.48559 0.00056 -0.01230 0.00996 -0.00234 2.48325 D3 0.22058 0.00026 -0.01078 0.00890 -0.00188 0.21870 D4 -3.13815 0.00045 -0.00091 0.00295 0.00205 -3.13610 D5 -1.25014 0.00031 0.00155 0.00271 0.00426 -1.24588 D6 1.01116 0.00048 0.00060 0.00266 0.00327 1.01442 D7 2.72722 -0.00005 -0.00170 -0.00312 -0.00481 2.72240 D8 0.81889 -0.00008 -0.00333 -0.00298 -0.00631 0.81259 D9 -1.34890 0.00001 -0.00368 -0.00211 -0.00578 -1.35469 D10 -2.64702 -0.00017 -0.01219 -0.00496 -0.01714 -2.66416 D11 -0.80760 0.00038 -0.01235 -0.00497 -0.01732 -0.82492 D12 1.46323 -0.00006 -0.01281 -0.00541 -0.01822 1.44501 D13 -2.81883 0.00147 0.00676 -0.00014 0.00662 -2.81222 D14 1.62564 0.00041 0.00740 -0.00025 0.00715 1.63279 D15 -0.68069 0.00090 0.00690 0.00011 0.00701 -0.67368 D16 0.92424 -0.00073 0.01407 -0.00004 0.01404 0.93827 D17 2.67582 0.00094 0.01712 0.00033 0.01745 2.69327 D18 -1.30917 0.00029 0.01640 0.00028 0.01668 -1.29249 D19 -1.34070 0.00008 -0.00136 0.00049 -0.00086 -1.34157 D20 3.08856 0.00017 -0.00294 0.00096 -0.00198 3.08658 D21 0.89839 0.00007 -0.00172 0.00048 -0.00124 0.89715 D22 0.85056 0.00003 -0.00424 -0.00252 -0.00676 0.84380 D23 2.72445 0.00004 -0.00441 -0.00167 -0.00608 2.71836 D24 -1.26277 0.00009 -0.00462 -0.00233 -0.00695 -1.26972 D25 -1.91144 0.00031 -0.02030 0.01145 -0.00885 -1.92029 D26 2.49524 0.00031 -0.02047 0.01141 -0.00905 2.48618 D27 0.17569 0.00032 -0.02052 0.01198 -0.00854 0.16715 D28 2.61097 -0.00179 -0.01280 -0.00570 -0.01850 2.59247 D29 0.50554 -0.00048 -0.01277 -0.00522 -0.01798 0.48756 D30 -1.57325 -0.00014 -0.01169 -0.00515 -0.01685 -1.59010 D31 -1.15722 0.00032 0.00576 0.00105 0.00681 -1.15041 D32 -3.08611 -0.00026 0.00628 0.00130 0.00759 -3.07852 D33 1.04476 -0.00010 0.00597 0.00143 0.00740 1.05216 D34 -2.50366 0.00026 0.00262 0.00074 0.00336 -2.50030 D35 -0.33659 -0.00036 0.00300 0.00088 0.00388 -0.33270 D36 1.73868 0.00004 0.00284 0.00128 0.00412 1.74280 D37 2.04294 0.00098 -0.00459 -0.00202 -0.00661 2.03633 D38 -0.07995 0.00067 -0.00319 -0.00131 -0.00450 -0.08445 D39 -2.16418 0.00090 -0.00388 -0.00167 -0.00555 -2.16973 D40 0.68459 0.00004 -0.00798 0.00120 -0.00681 0.67778 D41 -2.47872 0.00021 -0.00844 0.00106 -0.00741 -2.48613 D42 3.01311 -0.00025 0.00476 -0.00075 0.00403 3.01714 D43 -0.15021 -0.00007 0.00430 -0.00089 0.00343 -0.14677 D44 0.46476 0.00119 0.02346 0.00948 0.03293 0.49769 D45 -1.58942 0.00043 0.02297 0.00940 0.03236 -1.55706 D46 2.53296 0.00108 0.02337 0.00915 0.03252 2.56548 D47 -2.74188 0.00083 0.00009 0.00252 0.00262 -2.73927 D48 1.48711 0.00008 -0.00040 0.00245 0.00205 1.48917 D49 -0.67369 0.00073 0.00001 0.00220 0.00221 -0.67148 D50 -0.06123 -0.00006 -0.02352 -0.00740 -0.03088 -0.09211 D51 3.08019 -0.00042 -0.01732 -0.00637 -0.02366 3.05653 D52 3.13516 0.00037 -0.00386 -0.00153 -0.00539 3.12978 D53 -0.00661 0.00001 0.00234 -0.00050 0.00184 -0.00477 D54 -3.08080 0.00003 0.01603 0.00573 0.02181 -3.05899 D55 0.06786 0.00009 0.01682 0.00522 0.02207 0.08994 D56 0.00915 -0.00008 -0.00254 0.00021 -0.00233 0.00682 D57 -3.12537 -0.00002 -0.00175 -0.00030 -0.00207 -3.12744 D58 3.04566 0.00031 0.00132 -0.00110 0.00022 3.04588 D59 -0.07291 0.00015 0.00179 -0.00094 0.00086 -0.07205 D60 0.35308 0.00017 -0.00234 0.00366 0.00132 0.35441 D61 -2.76548 0.00001 -0.00187 0.00382 0.00195 -2.76353 D62 -3.09778 -0.00043 0.00379 0.00139 0.00518 -3.09260 D63 0.04402 -0.00002 -0.00330 0.00022 -0.00309 0.04093 D64 -0.40342 -0.00030 0.00723 -0.00342 0.00382 -0.39960 D65 2.73838 0.00011 0.00014 -0.00459 -0.00445 2.73393 D66 -3.03281 -0.00035 0.00229 0.00052 0.00282 -3.02999 D67 0.08438 -0.00017 0.00179 0.00035 0.00215 0.08653 D68 3.09193 0.00023 -0.00421 0.00130 -0.00292 3.08900 D69 -0.05837 0.00003 -0.00360 0.00088 -0.00273 -0.06110 D70 0.00305 -0.00011 -0.00003 -0.00049 -0.00053 0.00252 D71 -3.10317 -0.00027 0.00315 0.00021 0.00337 -3.09980 D72 -0.00758 0.00012 0.00161 0.00017 0.00178 -0.00580 D73 3.12648 0.00006 0.00077 0.00072 0.00150 3.12798 D74 0.85580 0.00187 -0.00153 -0.00163 -0.00315 0.85265 D75 2.91466 0.00213 -0.00105 -0.00162 -0.00268 2.91199 D76 -1.20358 0.00126 -0.00251 -0.00182 -0.00432 -1.20791 D77 2.95189 0.00044 -0.00154 -0.00175 -0.00328 2.94861 D78 -1.27243 0.00070 -0.00106 -0.00174 -0.00280 -1.27523 D79 0.89251 -0.00017 -0.00252 -0.00194 -0.00445 0.88805 D80 -1.19964 0.00017 -0.00129 -0.00167 -0.00295 -1.20259 D81 0.85922 0.00043 -0.00081 -0.00166 -0.00247 0.85675 D82 3.02416 -0.00044 -0.00227 -0.00186 -0.00412 3.02004 D83 0.61356 -0.00004 -0.00144 -0.00004 -0.00148 0.61208 D84 2.70914 -0.00081 -0.00145 -0.00028 -0.00174 2.70741 D85 -1.44418 -0.00079 -0.00205 -0.00017 -0.00222 -1.44640 D86 2.70041 0.00218 -0.00074 -0.00013 -0.00087 2.69955 D87 -1.48719 0.00140 -0.00076 -0.00037 -0.00113 -1.48831 D88 0.64268 0.00143 -0.00135 -0.00026 -0.00161 0.64107 D89 -1.45218 0.00074 -0.00128 -0.00021 -0.00149 -1.45367 D90 0.64341 -0.00004 -0.00130 -0.00046 -0.00175 0.64165 D91 2.77327 -0.00001 -0.00189 -0.00034 -0.00224 2.77103 D92 -1.52501 0.00021 0.00235 0.00140 0.00375 -1.52125 D93 0.45998 -0.00044 0.00206 0.00120 0.00326 0.46323 D94 2.56318 0.00035 0.00222 0.00101 0.00323 2.56641 D95 2.66097 -0.00118 0.00067 0.00102 0.00169 2.66266 D96 -1.63724 -0.00183 0.00037 0.00082 0.00119 -1.63604 D97 0.46597 -0.00104 0.00054 0.00063 0.00117 0.46713 D98 0.51679 0.00015 0.00271 0.00140 0.00411 0.52090 D99 2.50177 -0.00050 0.00242 0.00120 0.00361 2.50538 D100 -1.67821 0.00029 0.00258 0.00101 0.00359 -1.67462 D101 1.41286 -0.00017 -0.00044 -0.00044 -0.00087 1.41199 D102 -0.69911 0.00011 0.00007 -0.00020 -0.00013 -0.69924 D103 -2.82966 0.00010 0.00039 -0.00014 0.00025 -2.82941 D104 -0.63775 0.00001 -0.00036 -0.00062 -0.00097 -0.63872 D105 -2.74972 0.00029 0.00015 -0.00038 -0.00023 -2.74995 D106 1.40292 0.00028 0.00046 -0.00032 0.00015 1.40307 D107 -2.73300 -0.00039 -0.00035 -0.00051 -0.00085 -2.73386 D108 1.43821 -0.00011 0.00015 -0.00027 -0.00012 1.43809 D109 -0.69234 -0.00012 0.00047 -0.00021 0.00026 -0.69208 D110 0.00248 0.00006 -0.00152 0.00063 -0.00089 0.00159 D111 3.11305 0.00016 -0.00428 0.00000 -0.00428 3.10877 D112 -3.13927 -0.00027 0.00420 0.00158 0.00580 -3.13348 D113 -0.02870 -0.00018 0.00144 0.00095 0.00241 -0.02630 D114 -0.01576 0.00011 -0.00079 -0.00267 -0.00347 -0.01923 D115 -3.11904 -0.00005 0.00265 -0.00191 0.00074 -3.11830 D116 3.13489 0.00033 -0.00143 -0.00223 -0.00368 3.13121 D117 0.03161 0.00017 0.00200 -0.00146 0.00054 0.03215 Item Value Threshold Converged? Maximum Force 0.003850 0.002500 NO RMS Force 0.000739 0.001667 YES Maximum Displacement 0.147462 0.010000 NO RMS Displacement 0.033407 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.870033 0.000000 3 P 2.759676 5.257699 0.000000 4 O 1.600067 1.669814 4.086823 0.000000 5 O 1.624515 3.773165 1.656648 2.550286 0.000000 6 O 3.947027 1.599672 6.493406 2.448860 4.925364 7 O 1.579747 3.991047 3.260561 2.488024 2.555067 8 O 3.131283 1.603599 5.606699 2.564775 4.416730 9 O 3.295103 5.369192 1.588180 4.620744 2.552480 10 O 4.053921 6.205844 1.588560 5.083235 2.549973 11 O 8.626872 6.213875 10.896662 7.029749 9.241573 12 O 6.244703 4.306946 8.760665 4.737006 7.169464 13 O 1.497431 3.114336 3.160864 2.590740 2.559074 14 O 3.614087 1.470509 5.406804 2.646072 3.976057 15 O 3.071566 5.902309 1.486460 4.525695 2.554119 16 O 8.802645 8.192043 11.339698 8.213041 10.323636 17 N 4.386230 4.008073 7.007426 3.982108 5.984216 18 N 7.666583 5.986933 10.328545 6.367898 8.854464 19 N 5.643834 4.319234 8.379407 4.603447 7.044507 20 N 6.596713 6.027332 9.182075 6.057982 8.155891 21 N 9.075135 7.770791 11.738116 8.005709 10.408015 22 C 5.319623 2.638290 7.777025 3.828089 6.193556 23 C 7.552740 5.563717 10.129761 6.088253 8.558393 24 C 6.232664 3.852956 8.634720 4.651032 6.997695 25 C 7.700847 5.151218 10.109489 6.135639 8.475718 26 C 8.141329 5.749837 10.725463 6.646325 9.132639 27 C 5.519651 4.747247 8.193367 4.843311 7.057700 28 C 6.923384 5.515024 9.630731 5.806725 8.261302 29 C 7.790853 7.021322 10.399690 7.096306 9.297528 30 C 7.896854 6.737647 10.573880 6.935217 9.303786 31 C 8.918401 7.359521 11.571448 7.682420 10.136498 32 H 2.126080 4.839905 2.794313 3.333085 2.615185 33 H 2.691642 2.156617 4.938603 2.670174 3.964043 34 H 4.576764 6.875262 2.141940 5.605845 3.136925 35 H 2.866164 4.773544 2.139258 4.186456 2.620594 36 H 8.547763 6.144991 10.656264 6.954424 9.003464 37 H 3.949093 3.172004 6.624476 3.444591 5.525856 38 H 4.744356 4.753888 7.185760 4.648451 6.363788 39 H 4.944410 3.491950 7.663523 3.749882 6.244554 40 H 5.512330 2.698550 7.748099 4.077572 6.180297 41 H 5.768630 3.111662 8.336585 4.408040 6.825087 42 H 8.243664 6.373429 10.721665 6.760789 9.138243 43 H 6.163796 3.970184 8.347260 4.566026 6.690974 44 H 7.918993 5.181697 10.277099 6.398224 8.668464 45 H 9.229339 6.827476 11.804799 7.728398 10.204632 46 H 7.938275 5.504391 10.591894 6.532573 9.051977 47 H 9.760548 8.100431 12.376524 8.452702 10.898031 6 7 8 9 10 6 O 0.000000 7 O 4.621013 0.000000 8 O 2.510739 4.121413 0.000000 9 O 6.823537 4.193955 5.454607 0.000000 10 O 7.402544 4.564318 6.822521 2.470101 0.000000 11 O 4.858881 9.121377 7.126516 11.343308 11.429663 12 O 2.713475 6.429903 5.012390 9.337629 9.567072 13 O 4.444414 2.649295 2.719538 2.958184 4.588862 14 O 2.624774 4.986421 2.640323 5.317094 6.072223 15 O 6.956044 2.826094 6.062440 2.658505 2.627496 16 O 7.235260 8.186506 7.535188 11.801349 12.694102 17 N 3.717396 4.187687 3.151968 7.286283 8.409602 18 N 4.464576 7.556142 6.164012 10.887073 11.326215 19 N 3.170145 5.541335 4.085362 8.811802 9.568293 20 N 5.273371 6.133901 5.286658 9.561598 10.562090 21 N 6.384368 8.695349 7.621892 12.310292 12.868497 22 C 1.452797 6.072104 3.387504 7.989916 8.592639 23 C 3.969580 7.656906 6.055449 10.677767 10.978163 24 C 2.409816 6.752601 4.758256 9.058825 9.333224 25 C 3.789185 8.257851 5.882682 10.442504 10.789365 26 C 4.265679 8.496499 6.164493 11.082360 11.562318 27 C 3.990503 5.236406 4.111905 8.565074 9.526172 28 C 4.173155 6.724048 5.403628 10.136153 10.763602 29 C 6.022676 7.282038 6.443381 10.858563 11.720432 30 C 5.486770 7.519571 6.440022 11.089401 11.777494 31 C 5.854012 8.674691 7.445685 12.166090 12.591536 32 H 5.577215 0.989695 4.931759 3.861414 4.099319 33 H 3.353150 3.776055 0.990851 4.641655 6.235808 34 H 7.959219 4.786603 7.515106 3.260757 0.972672 35 H 6.258410 3.896954 4.646591 0.982944 3.315573 36 H 4.939635 9.141449 7.213658 11.094699 11.070482 37 H 3.072418 4.123586 2.173846 6.762422 7.995711 38 H 4.660771 4.431004 3.687645 7.382042 8.669808 39 H 2.245472 4.966660 3.565052 8.141549 8.768946 40 H 2.093274 6.490163 3.605840 7.834255 8.439874 41 H 2.064034 6.479231 3.335618 8.433275 9.281347 42 H 4.778047 8.266544 7.008322 11.376055 11.473472 43 H 2.724070 6.710291 5.165850 8.866968 8.878364 44 H 4.044395 8.651150 5.830415 10.450974 10.949162 45 H 5.351760 9.557189 7.226131 12.167376 12.616984 46 H 4.134776 8.340019 5.649488 10.827113 11.536747 47 H 6.542515 9.544777 8.311293 13.004966 13.320255 11 12 13 14 15 11 O 0.000000 12 O 3.098494 0.000000 13 O 9.265815 6.962578 0.000000 14 O 6.374631 5.128620 3.730023 0.000000 15 O 11.442624 9.020706 3.555169 6.365032 0.000000 16 O 8.892796 6.430127 8.987266 9.578596 10.847162 17 N 7.651728 4.787374 4.398997 5.441383 6.784848 18 N 4.346438 2.337106 8.224441 7.034871 10.342355 19 N 5.686899 2.858004 6.001651 5.634261 8.323341 20 N 7.956436 5.184148 6.709316 7.440360 8.800530 21 N 6.403230 4.551821 9.533582 8.964670 11.519387 22 C 3.750521 2.426568 5.672207 3.111762 8.344529 23 C 2.921298 1.428526 8.182856 6.377371 10.328997 24 C 2.460977 1.434087 6.842157 4.303080 9.125559 25 C 1.419461 2.386257 8.189041 5.429991 10.639580 26 C 2.367488 2.354996 8.575674 6.331842 11.081011 27 C 7.069911 4.217155 5.690238 6.160183 7.960386 28 C 5.396322 2.860323 7.362055 6.740061 9.538304 29 C 7.830597 5.274341 8.018465 8.395570 10.012242 30 C 6.520966 4.174996 8.272470 8.017507 10.332345 31 C 5.179336 3.651090 9.469750 8.427213 11.487633 32 H 10.058719 7.393334 2.999360 5.703575 1.994255 33 H 8.064831 5.904317 1.887022 2.977737 5.387051 34 H 11.897266 9.965410 5.256053 6.843045 2.662397 35 H 10.900046 8.834736 2.153542 4.831224 2.986566 36 H 0.970266 3.575455 9.218821 6.105263 11.300318 37 H 7.288601 4.612479 3.816776 4.552321 6.608951 38 H 8.638108 5.785499 4.554369 6.148297 6.830267 39 H 5.216148 2.268243 5.439938 4.785618 7.715465 40 H 3.973683 3.368171 5.774857 2.611967 8.495309 41 H 4.114496 2.778186 5.905179 3.713171 8.833774 42 H 2.803669 2.073622 9.000735 7.117266 10.903331 43 H 2.567816 2.052993 6.933306 4.208553 8.909808 44 H 2.087526 3.296675 8.243350 5.248879 10.915928 45 H 2.501892 3.299380 9.664053 7.350350 12.156476 46 H 3.313472 2.795433 8.195485 6.154866 10.932302 47 H 5.004773 4.093982 10.369986 9.068415 12.335902 16 17 18 19 20 16 O 0.000000 17 N 4.617518 0.000000 18 N 4.600020 4.801531 0.000000 19 N 4.086551 2.326793 2.487823 0.000000 20 N 2.298373 2.322931 4.089880 2.391843 0.000000 21 N 3.062264 5.457332 2.253806 3.577789 3.764117 22 C 7.565944 4.645176 4.203135 3.563492 5.825163 23 C 6.020289 5.430317 1.450876 3.178297 5.241963 24 C 7.585850 5.405489 3.519394 3.776509 6.164646 25 C 8.002885 6.464913 3.689297 4.602065 6.879380 26 C 6.779148 6.044307 2.527636 3.923110 5.965990 27 C 3.475905 1.380907 3.665721 1.393828 1.295161 28 C 3.597969 3.563543 1.374831 1.376650 2.730629 29 C 1.219688 3.640628 3.608091 2.867687 1.415301 30 C 2.385217 4.098059 2.215436 2.425978 2.420031 31 C 4.270623 5.742106 1.396205 3.550014 4.494206 32 H 8.908692 5.014393 8.504670 6.486419 6.908707 33 H 8.040179 3.494043 7.038357 4.841819 5.751395 34 H 12.954407 8.829965 11.678980 9.971854 10.894902 35 H 11.079034 6.525900 10.283525 8.129946 8.818150 36 H 9.677428 8.068135 5.154768 6.259606 8.597190 37 H 5.432977 1.015073 4.988702 2.544257 3.150172 38 H 4.604529 1.013046 5.624790 3.203308 2.416570 39 H 5.046373 2.521789 2.787053 1.014237 3.264194 40 H 8.614804 5.476262 5.234666 4.622814 6.823797 41 H 6.995215 4.320937 3.953832 3.207208 5.307197 42 H 6.584054 6.340323 2.061477 4.094539 6.040219 43 H 8.422182 6.045151 4.326823 4.581547 6.964184 44 H 8.588473 6.810397 4.529582 5.153318 7.369733 45 H 7.192833 7.003389 3.035754 4.819751 6.681914 46 H 6.311270 5.497741 2.653079 3.526874 5.408940 47 H 5.191048 6.783294 2.159618 4.542231 5.573086 21 22 23 24 25 21 N 0.000000 22 C 6.279428 0.000000 23 C 3.635936 3.408629 0.000000 24 C 5.759985 1.525413 2.353712 0.000000 25 C 5.817287 2.548484 2.377492 1.548050 0.000000 26 C 4.449018 3.227218 1.536233 2.384806 1.527974 27 C 4.087116 4.627140 4.543811 5.077768 5.942449 28 C 2.260745 4.242888 2.558249 4.014176 4.495593 29 C 2.591113 6.356573 4.973220 6.402744 6.893404 30 C 1.384088 5.589937 3.639450 5.361490 5.699125 31 C 1.303729 5.566592 2.530428 4.813299 4.735447 32 H 9.570799 7.024428 8.623459 7.707646 9.222116 33 H 8.395634 4.328345 6.985091 5.679168 6.847654 34 H 13.157557 9.192938 11.368175 9.830443 11.316283 35 H 11.659065 7.408557 10.129433 8.565726 9.914165 36 H 7.278117 3.862005 3.707111 2.679099 1.961571 37 H 5.960900 3.982299 5.379434 4.966479 6.037521 38 H 5.984422 5.591972 6.363606 6.406651 7.430658 39 H 4.320847 2.821165 3.028766 3.069112 4.154210 40 H 7.330966 1.094104 4.318024 2.167131 2.907626 41 H 5.842180 1.094823 3.401979 2.179206 2.732709 42 H 3.928282 4.243114 1.096224 2.940595 2.813998 43 H 6.571925 2.152113 3.099743 1.096661 2.199818 44 H 6.568090 2.622421 3.350650 2.209716 1.100152 45 H 4.607726 4.267888 2.206224 3.348553 2.182890 46 H 4.339489 3.113619 2.168645 2.797854 2.178085 47 H 2.130139 6.109599 2.802639 5.153241 4.836838 26 27 28 29 30 26 C 0.000000 27 C 5.243289 0.000000 28 C 3.457355 2.332446 0.000000 29 C 5.751879 2.376322 2.463171 0.000000 30 C 4.477409 2.720713 1.378413 1.469702 0.000000 31 C 3.391626 4.454920 2.193738 3.580839 2.135529 32 H 9.482021 6.097079 7.654665 8.071471 8.390498 33 H 7.148230 4.656801 6.198316 7.008882 7.157362 34 H 12.054438 9.908582 11.122099 12.017744 12.091169 35 H 10.481247 7.831970 9.479677 10.140948 10.409673 36 H 3.224239 7.624009 6.122499 8.578644 7.315199 37 H 5.799245 2.055751 3.891806 4.395261 4.651502 38 H 6.953082 1.987877 4.315257 3.830612 4.600796 39 H 3.805270 2.095669 2.076902 3.832716 3.305823 40 H 3.912887 5.608424 5.326579 7.409744 6.664588 41 H 2.986788 4.194579 3.860046 5.818207 5.113512 42 H 2.178271 5.425132 3.334235 5.625827 4.224589 43 H 3.291668 5.839363 4.861327 7.238625 6.205850 44 H 2.200014 6.404881 5.188877 7.479587 6.376407 45 H 1.091885 6.100267 4.132596 6.276902 4.930262 46 H 1.094756 4.716499 3.202476 5.286770 4.168106 47 H 3.519308 5.519495 3.223031 4.609755 3.193080 31 32 33 34 35 31 C 0.000000 32 H 9.591815 0.000000 33 H 8.296321 4.451332 0.000000 34 H 12.900884 4.201926 6.950239 0.000000 35 H 11.555145 3.723638 3.776474 4.098783 0.000000 36 H 6.067180 10.046877 8.110154 11.547816 10.710494 37 H 6.076371 4.990087 2.615104 8.509293 5.963155 38 H 6.438893 5.124089 3.813204 9.072487 6.590339 39 H 4.049341 5.942985 4.356857 9.184799 7.512583 40 H 6.575846 7.390974 4.462864 9.106904 7.289178 41 H 5.245445 7.443379 4.323023 9.906963 7.754437 42 H 2.684910 9.205277 7.918392 11.803786 10.890763 43 H 5.579944 7.615430 6.002743 9.339872 8.481723 44 H 5.563464 9.607156 6.786300 11.551500 9.891011 45 H 3.487086 10.541062 8.212630 13.099423 11.567721 46 H 3.532171 9.329265 6.631800 12.076051 10.152029 47 H 1.082512 10.462880 9.192209 13.617187 12.423652 36 37 38 39 40 36 H 0.000000 37 H 7.629320 0.000000 38 H 9.066720 1.701436 0.000000 39 H 5.666602 2.476171 3.517664 0.000000 40 H 3.853453 4.699037 6.375007 3.870549 0.000000 41 H 4.409105 3.655062 5.207468 2.737436 1.788358 42 H 3.590409 6.349594 7.270231 3.918529 5.061493 43 H 2.432076 5.597019 7.051882 3.754041 2.437287 44 H 2.346926 6.254640 7.736660 4.720901 2.640899 45 H 3.443111 6.808144 7.878936 4.810033 4.855533 46 H 4.079447 5.213012 6.341761 3.565826 3.828033 47 H 5.921004 7.072136 7.506256 4.931439 7.050173 41 42 43 44 45 41 H 0.000000 42 H 4.388953 0.000000 43 H 3.072054 3.390099 0.000000 44 H 2.653029 3.876738 2.805636 0.000000 45 H 4.000310 2.435186 4.127040 2.709489 0.000000 46 H 2.513345 3.056873 3.849779 2.447405 1.779845 47 H 5.857132 2.578687 5.834175 5.695619 3.311232 46 47 46 H 0.000000 47 H 3.884689 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.199587 -0.440340 -0.103690 2 15 0 1.157667 1.265407 0.972451 3 15 0 5.898779 -0.311945 -0.663770 4 8 0 1.906535 0.481908 -0.297827 5 8 0 4.419247 0.430321 -0.730928 6 8 0 -0.307455 1.317360 0.332396 7 8 0 2.948285 -1.621999 -1.121595 8 8 0 1.031231 0.117757 2.085303 9 8 0 6.338486 -0.139210 0.852521 10 8 0 6.861966 0.709174 -1.407482 11 8 0 -3.964168 4.319161 -0.775015 12 8 0 -2.662309 1.516527 -1.000999 13 8 0 3.487775 -0.770046 1.328281 14 8 0 1.775510 2.543634 1.355598 15 8 0 5.771319 -1.675514 -1.241695 16 8 0 -4.606236 -4.500084 0.168647 17 7 0 -0.608887 -2.332360 0.970923 18 7 0 -4.424474 -0.002830 -0.781016 19 7 0 -2.401458 -1.059557 0.208932 20 7 0 -2.648820 -3.396881 0.652369 21 7 0 -5.739314 -1.832919 -0.821212 22 6 0 -1.282012 2.262201 0.850212 23 6 0 -4.082189 1.402635 -0.893034 24 6 0 -2.194053 2.676737 -0.300103 25 6 0 -3.457040 3.419802 0.199071 26 6 0 -4.463953 2.276061 0.311704 27 6 0 -1.943168 -2.311453 0.615727 28 6 0 -3.695480 -1.045865 -0.260626 29 6 0 -3.979543 -3.453725 0.173805 30 6 0 -4.505360 -2.160955 -0.286938 31 6 0 -5.661504 -0.562976 -1.105643 32 1 0 3.813480 -2.031262 -1.373462 33 1 0 1.917375 -0.290470 2.258175 34 1 0 7.154220 0.356207 -2.265440 35 1 0 5.605508 -0.399538 1.453479 36 1 0 -3.318385 5.030155 -0.912369 37 1 0 -0.249109 -1.531764 1.480805 38 1 0 -0.347034 -3.226652 1.368337 39 1 0 -1.744047 -0.352761 -0.102399 40 1 0 -0.767360 3.133658 1.265856 41 1 0 -1.841423 1.754249 1.642474 42 1 0 -4.554402 1.780212 -1.807450 43 1 0 -1.624402 3.287808 -1.010564 44 1 0 -3.283733 3.927928 1.159335 45 1 0 -5.493560 2.637095 0.269534 46 1 0 -4.321966 1.713118 1.239835 47 1 0 -6.440683 0.040337 -1.553667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2089319 0.0623614 0.0520830 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4095.4504088714 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67046181 A.U. after 17 cycles Convg = 0.3988D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003591640 RMS 0.000668824 Step number 71 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00271 0.00370 0.00414 0.00501 0.00572 Eigenvalues --- 0.00728 0.01063 0.01214 0.01267 0.01378 Eigenvalues --- 0.01731 0.01803 0.02244 0.02327 0.02370 Eigenvalues --- 0.02608 0.02745 0.02898 0.03065 0.03115 Eigenvalues --- 0.03229 0.03507 0.03733 0.03859 0.04339 Eigenvalues --- 0.04580 0.04914 0.05195 0.05267 0.05467 Eigenvalues --- 0.05590 0.05660 0.05955 0.06055 0.06346 Eigenvalues --- 0.06524 0.07090 0.07447 0.07641 0.08188 Eigenvalues --- 0.08620 0.10536 0.11349 0.11698 0.12012 Eigenvalues --- 0.13812 0.14374 0.14441 0.14501 0.15094 Eigenvalues --- 0.15308 0.15645 0.15780 0.15961 0.16000 Eigenvalues --- 0.16064 0.16401 0.16442 0.16707 0.16881 Eigenvalues --- 0.17496 0.17835 0.18168 0.18783 0.20002 Eigenvalues --- 0.20532 0.20943 0.21476 0.22111 0.22611 Eigenvalues --- 0.23329 0.23879 0.24394 0.24464 0.24943 Eigenvalues --- 0.24988 0.25023 0.25255 0.25741 0.26190 Eigenvalues --- 0.26684 0.27684 0.27726 0.28566 0.32338 Eigenvalues --- 0.33906 0.34068 0.34273 0.34313 0.34348 Eigenvalues --- 0.34386 0.34491 0.37384 0.38439 0.39464 Eigenvalues --- 0.40532 0.41710 0.42706 0.44066 0.45391 Eigenvalues --- 0.47606 0.48380 0.51066 0.51351 0.52911 Eigenvalues --- 0.54801 0.55518 0.56742 0.58523 0.59966 Eigenvalues --- 0.61244 0.61376 0.63701 0.63952 0.66665 Eigenvalues --- 0.70095 0.73168 0.74831 0.77037 0.78933 Eigenvalues --- 0.80108 0.82020 0.90578 0.92330 0.92908 Eigenvalues --- 0.95851 0.98058 0.99086 1.00124 1.00253 Eigenvalues --- 1.02596 1.02786 1.20640 1.41682 4.51491 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.937 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.80808 -0.80808 Cosine: 0.937 > 0.500 Length: 1.067 GDIIS step was calculated using 2 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.02929881 RMS(Int)= 0.00010451 Iteration 2 RMS(Cart)= 0.00038073 RMS(Int)= 0.00002245 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02369 -0.00176 -0.00169 -0.00132 -0.00301 3.02068 R2 3.06989 0.00177 -0.00053 0.00174 0.00121 3.07110 R3 2.98529 0.00023 -0.00009 -0.00013 -0.00022 2.98507 R4 2.82973 -0.00025 -0.00003 -0.00019 -0.00022 2.82951 R5 3.15549 -0.00292 0.00202 -0.00147 0.00054 3.15604 R6 3.02294 -0.00041 0.00021 -0.00051 -0.00030 3.02265 R7 3.03036 0.00097 0.00007 0.00074 0.00080 3.03116 R8 2.77886 0.00003 0.00009 0.00003 0.00012 2.77898 R9 3.13061 0.00086 -0.00226 -0.00032 -0.00258 3.12803 R10 3.00123 -0.00075 0.00059 -0.00041 0.00018 3.00141 R11 3.00194 -0.00034 -0.00021 -0.00047 -0.00069 3.00126 R12 2.80900 -0.00003 0.00024 0.00018 0.00042 2.80942 R13 2.74539 -0.00020 0.00299 0.00007 0.00306 2.74845 R14 1.87025 -0.00001 0.00050 0.00046 0.00096 1.87121 R15 1.87244 -0.00034 -0.00035 -0.00025 -0.00060 1.87184 R16 1.85749 0.00017 0.00002 -0.00009 -0.00007 1.85742 R17 1.83808 0.00008 -0.00011 -0.00003 -0.00014 1.83794 R18 2.68239 0.00002 0.00002 0.00006 0.00009 2.68248 R19 1.83354 -0.00000 0.00003 0.00002 0.00005 1.83359 R20 2.69952 0.00116 0.00106 0.00039 0.00145 2.70098 R21 2.71003 0.00118 -0.00053 -0.00008 -0.00061 2.70942 R22 2.30488 -0.00044 0.00009 -0.00031 -0.00022 2.30466 R23 2.60954 0.00037 0.00018 0.00120 0.00138 2.61092 R24 1.91821 -0.00053 -0.00002 -0.00011 -0.00013 1.91808 R25 1.91438 -0.00027 -0.00002 -0.00004 -0.00006 1.91432 R26 2.74176 0.00080 -0.00100 -0.00035 -0.00134 2.74042 R27 2.59805 0.00095 -0.00013 -0.00013 -0.00023 2.59782 R28 2.63845 0.00013 0.00003 0.00003 0.00008 2.63853 R29 2.63395 0.00073 -0.00028 0.00030 0.00002 2.63397 R30 2.60149 0.00054 0.00013 0.00041 0.00055 2.60204 R31 1.91663 0.00018 0.00000 0.00017 0.00017 1.91680 R32 2.44750 -0.00058 -0.00000 -0.00033 -0.00034 2.44716 R33 2.67453 0.00063 -0.00088 0.00131 0.00042 2.67495 R34 2.61555 -0.00044 0.00003 0.00018 0.00017 2.61572 R35 2.46369 -0.00068 0.00002 -0.00001 -0.00001 2.46368 R36 2.88261 0.00023 0.00003 -0.00019 -0.00016 2.88245 R37 2.06756 0.00005 -0.00023 0.00005 -0.00018 2.06738 R38 2.06892 -0.00005 -0.00025 -0.00008 -0.00032 2.06859 R39 2.90306 0.00003 0.00006 -0.00006 0.00001 2.90307 R40 2.07156 -0.00000 -0.00008 -0.00001 -0.00009 2.07147 R41 2.92539 -0.00027 -0.00008 0.00022 0.00013 2.92552 R42 2.07239 0.00000 0.00005 0.00004 0.00009 2.07248 R43 2.88745 -0.00059 -0.00028 0.00025 -0.00003 2.88743 R44 2.07899 -0.00000 0.00002 -0.00001 0.00001 2.07899 R45 2.06336 0.00000 0.00002 0.00001 0.00003 2.06339 R46 2.06879 -0.00002 -0.00001 -0.00001 -0.00001 2.06878 R47 2.60482 0.00064 -0.00020 -0.00020 -0.00041 2.60442 R48 2.77733 -0.00029 0.00039 -0.00019 0.00020 2.77753 R49 2.04565 0.00005 -0.00002 0.00001 -0.00002 2.04563 A1 1.82448 0.00017 0.00071 -0.00008 0.00063 1.82510 A2 1.79713 -0.00040 0.00152 -0.00019 0.00133 1.79846 A3 1.98064 0.00010 -0.00129 0.00054 -0.00075 1.97989 A4 1.84579 -0.00016 -0.00043 -0.00036 -0.00079 1.84500 A5 1.92063 -0.00008 0.00024 -0.00060 -0.00036 1.92027 A6 2.07384 0.00033 -0.00053 0.00060 0.00007 2.07392 A7 1.69271 0.00077 0.00308 -0.00010 0.00297 1.69568 A8 1.80029 0.00062 -0.00109 0.00014 -0.00095 1.79933 A9 2.00164 -0.00080 -0.00132 0.00004 -0.00128 2.00036 A10 1.80154 0.00000 -0.00075 -0.00020 -0.00095 1.80059 A11 2.04974 -0.00010 -0.00041 0.00070 0.00029 2.05002 A12 2.06508 -0.00021 0.00082 -0.00056 0.00026 2.06534 A13 1.81031 0.00003 -0.00017 0.00059 0.00042 1.81074 A14 1.80752 -0.00001 0.00032 0.00122 0.00154 1.80906 A15 1.89512 -0.00003 0.00039 -0.00053 -0.00014 1.89499 A16 1.78155 -0.00013 0.00079 -0.00151 -0.00072 1.78083 A17 2.08829 0.00001 -0.00035 0.00017 -0.00018 2.08811 A18 2.04837 0.00012 -0.00084 0.00029 -0.00055 2.04782 A19 2.14191 0.00094 -0.00304 0.00033 -0.00271 2.13920 A20 1.99844 -0.00019 0.00093 0.00010 0.00103 1.99947 A21 2.08622 -0.00039 -0.00440 0.00058 -0.00382 2.08240 A22 1.91159 -0.00019 -0.00053 -0.00033 -0.00086 1.91073 A23 1.92348 -0.00020 -0.00182 0.00010 -0.00172 1.92176 A24 1.92671 0.00003 0.00020 0.00042 0.00063 1.92734 A25 1.94107 0.00008 -0.00007 0.00099 0.00092 1.94199 A26 1.90037 0.00000 0.00001 0.00011 0.00012 1.90050 A27 1.93062 -0.00024 -0.00040 -0.00019 -0.00059 1.93003 A28 2.04849 -0.00050 0.00317 -0.00101 0.00214 2.05063 A29 1.94338 -0.00007 0.00183 0.00021 0.00201 1.94539 A30 1.99060 0.00013 0.00230 0.00038 0.00263 1.99324 A31 2.26406 0.00359 -0.00142 -0.00045 -0.00209 2.26197 A32 2.18916 -0.00324 0.00020 0.00026 0.00023 2.18940 A33 1.82702 -0.00037 -0.00005 -0.00009 -0.00021 1.82681 A34 2.00154 -0.00024 -0.00022 -0.00067 -0.00088 2.00066 A35 2.09714 0.00014 -0.00050 -0.00095 -0.00146 2.09568 A36 2.09168 0.00012 0.00029 -0.00122 -0.00095 2.09073 A37 2.13693 -0.00035 0.00021 -0.00025 -0.00005 2.13688 A38 1.83575 -0.00011 0.00014 -0.00016 -0.00002 1.83573 A39 1.88497 0.00075 0.00269 0.00027 0.00296 1.88794 A40 1.91546 -0.00105 -0.00083 -0.00007 -0.00090 1.91456 A41 1.87438 0.00058 -0.00184 -0.00000 -0.00184 1.87254 A42 1.92972 -0.00078 -0.00129 -0.00036 -0.00165 1.92807 A43 1.94581 0.00043 0.00073 0.00005 0.00078 1.94659 A44 1.91239 0.00008 0.00052 0.00012 0.00064 1.91303 A45 1.89395 0.00232 0.00023 -0.00028 -0.00005 1.89390 A46 1.83480 -0.00002 0.00014 -0.00009 0.00005 1.83484 A47 1.91522 -0.00091 -0.00012 0.00019 0.00007 1.91529 A48 2.01704 -0.00149 0.00018 0.00083 0.00101 2.01805 A49 1.87175 -0.00053 -0.00057 -0.00020 -0.00077 1.87098 A50 1.92973 0.00067 0.00015 -0.00045 -0.00030 1.92943 A51 1.92190 0.00108 0.00244 0.00060 0.00305 1.92495 A52 1.85411 -0.00045 0.00042 0.00033 0.00076 1.85486 A53 1.87945 0.00029 -0.00025 0.00032 0.00007 1.87952 A54 1.95528 0.00006 -0.00277 -0.00091 -0.00368 1.95160 A55 1.90645 -0.00078 -0.00032 -0.00015 -0.00047 1.90598 A56 1.94467 -0.00015 0.00064 -0.00012 0.00052 1.94519 A57 1.95447 -0.00025 0.00038 0.00003 0.00042 1.95488 A58 1.86441 -0.00079 -0.00021 0.00012 -0.00009 1.86433 A59 1.94188 0.00018 0.00001 -0.00029 -0.00027 1.94160 A60 1.77431 0.00091 -0.00059 0.00041 -0.00018 1.77413 A61 1.95479 -0.00024 0.00013 -0.00019 -0.00006 1.95473 A62 1.96621 0.00021 0.00023 -0.00002 0.00021 1.96642 A63 1.77625 -0.00004 0.00029 -0.00005 0.00024 1.77649 A64 1.97364 0.00007 -0.00062 -0.00012 -0.00074 1.97290 A65 1.91800 -0.00003 0.00058 0.00020 0.00078 1.91877 A66 1.95093 -0.00057 -0.00007 -0.00019 -0.00027 1.95067 A67 1.94114 0.00060 0.00018 0.00031 0.00049 1.94163 A68 1.90188 -0.00001 -0.00030 -0.00012 -0.00042 1.90147 A69 1.98927 0.00010 0.00009 -0.00070 -0.00061 1.98866 A70 2.10189 -0.00081 -0.00008 0.00014 0.00006 2.10195 A71 2.19179 0.00071 -0.00003 0.00056 0.00053 2.19232 A72 2.25889 0.00121 -0.00056 -0.00050 -0.00111 2.25778 A73 1.87022 -0.00052 0.00023 0.00012 0.00039 1.87061 A74 2.15405 -0.00069 0.00031 0.00037 0.00066 2.15471 A75 2.11647 -0.00003 0.00029 -0.00026 0.00004 2.11651 A76 2.17664 0.00017 -0.00032 0.00046 0.00014 2.17678 A77 1.99004 -0.00014 0.00003 -0.00020 -0.00017 1.98987 A78 1.91713 0.00037 -0.00019 0.00002 -0.00017 1.91696 A79 2.27634 -0.00109 0.00044 -0.00021 0.00023 2.27657 A80 2.08908 0.00073 -0.00035 0.00022 -0.00013 2.08895 A81 1.97463 0.00062 -0.00012 0.00011 0.00003 1.97467 A82 2.10640 -0.00034 -0.00004 -0.00017 -0.00023 2.10617 A83 2.20213 -0.00028 0.00016 0.00006 0.00020 2.20232 D1 -1.87417 0.00036 -0.00157 0.01312 0.01156 -1.86262 D2 2.48325 0.00062 -0.00189 0.01362 0.01172 2.49497 D3 0.21870 0.00043 -0.00152 0.01264 0.01112 0.22982 D4 -3.13610 0.00058 0.00165 0.00437 0.00602 -3.13008 D5 -1.24588 0.00015 0.00344 0.00399 0.00743 -1.23844 D6 1.01442 0.00040 0.00264 0.00409 0.00673 1.02115 D7 2.72240 -0.00003 -0.00389 -0.00620 -0.01009 2.71231 D8 0.81259 -0.00000 -0.00510 -0.00592 -0.01101 0.80158 D9 -1.35469 0.00000 -0.00467 -0.00523 -0.00991 -1.36459 D10 -2.66416 0.00018 -0.01385 -0.00327 -0.01713 -2.68129 D11 -0.82492 0.00051 -0.01400 -0.00348 -0.01748 -0.84240 D12 1.44501 0.00018 -0.01472 -0.00406 -0.01879 1.42622 D13 -2.81222 0.00137 0.00535 -0.00785 -0.00251 -2.81472 D14 1.63279 0.00051 0.00578 -0.00793 -0.00215 1.63064 D15 -0.67368 0.00088 0.00567 -0.00753 -0.00187 -0.67555 D16 0.93827 -0.00043 0.01134 -0.00188 0.00946 0.94774 D17 2.69327 0.00057 0.01410 -0.00200 0.01210 2.70537 D18 -1.29249 0.00027 0.01348 -0.00166 0.01182 -1.28067 D19 -1.34157 0.00010 -0.00070 0.00038 -0.00031 -1.34188 D20 3.08658 0.00023 -0.00160 0.00142 -0.00018 3.08640 D21 0.89715 0.00011 -0.00100 0.00065 -0.00035 0.89680 D22 0.84380 0.00009 -0.00546 -0.00122 -0.00668 0.83712 D23 2.71836 0.00005 -0.00491 -0.00022 -0.00514 2.71322 D24 -1.26972 0.00010 -0.00562 -0.00111 -0.00673 -1.27645 D25 -1.92029 0.00032 -0.00715 0.02073 0.01359 -1.90670 D26 2.48618 0.00033 -0.00732 0.02022 0.01290 2.49908 D27 0.16715 0.00034 -0.00690 0.02113 0.01422 0.18137 D28 2.59247 -0.00138 -0.01495 0.00462 -0.01033 2.58214 D29 0.48756 -0.00027 -0.01453 0.00493 -0.00960 0.47796 D30 -1.59010 -0.00012 -0.01361 0.00482 -0.00879 -1.59889 D31 -1.15041 0.00027 0.00550 0.00075 0.00625 -1.14416 D32 -3.07852 -0.00026 0.00613 0.00018 0.00631 -3.07221 D33 1.05216 -0.00011 0.00598 0.00030 0.00628 1.05844 D34 -2.50030 0.00022 0.00271 -0.00367 -0.00096 -2.50126 D35 -0.33270 -0.00028 0.00314 -0.00289 0.00024 -0.33246 D36 1.74280 0.00004 0.00333 -0.00338 -0.00005 1.74276 D37 2.03633 0.00100 -0.00534 0.00304 -0.00230 2.03403 D38 -0.08445 0.00058 -0.00364 0.00359 -0.00004 -0.08449 D39 -2.16973 0.00085 -0.00448 0.00339 -0.00109 -2.17082 D40 0.67778 0.00007 -0.00550 -0.00214 -0.00766 0.67012 D41 -2.48613 0.00022 -0.00598 -0.00232 -0.00832 -2.49444 D42 3.01714 -0.00033 0.00326 -0.00239 0.00088 3.01802 D43 -0.14677 -0.00018 0.00278 -0.00256 0.00022 -0.14655 D44 0.49769 0.00107 0.02661 0.00835 0.03495 0.53264 D45 -1.55706 0.00037 0.02615 0.00815 0.03429 -1.52277 D46 2.56548 0.00095 0.02628 0.00832 0.03459 2.60007 D47 -2.73927 0.00080 0.00211 0.00389 0.00601 -2.73326 D48 1.48917 0.00010 0.00166 0.00368 0.00535 1.49452 D49 -0.67148 0.00068 0.00178 0.00386 0.00565 -0.66583 D50 -0.09211 -0.00003 -0.02496 -0.00435 -0.02927 -0.12138 D51 3.05653 -0.00039 -0.01912 -0.00293 -0.02202 3.03451 D52 3.12978 0.00038 -0.00435 -0.00061 -0.00496 3.12482 D53 -0.00477 0.00002 0.00149 0.00081 0.00230 -0.00247 D54 -3.05899 -0.00008 0.01763 0.00311 0.02077 -3.03821 D55 0.08994 -0.00001 0.01784 0.00326 0.02113 0.11106 D56 0.00682 -0.00007 -0.00189 -0.00046 -0.00235 0.00447 D57 -3.12744 0.00001 -0.00168 -0.00031 -0.00200 -3.12944 D58 3.04588 0.00024 0.00018 -0.00320 -0.00302 3.04286 D59 -0.07205 0.00010 0.00069 -0.00301 -0.00231 -0.07436 D60 0.35441 0.00017 0.00107 0.00358 0.00464 0.35905 D61 -2.76353 0.00002 0.00158 0.00378 0.00535 -2.75818 D62 -3.09260 -0.00039 0.00419 0.00389 0.00807 -3.08453 D63 0.04093 0.00002 -0.00250 0.00226 -0.00024 0.04069 D64 -0.39960 -0.00031 0.00309 -0.00280 0.00029 -0.39931 D65 2.73393 0.00011 -0.00360 -0.00443 -0.00803 2.72590 D66 -3.02999 -0.00032 0.00228 0.00010 0.00238 -3.02762 D67 0.08653 -0.00016 0.00174 -0.00012 0.00162 0.08815 D68 3.08900 0.00026 -0.00236 0.00327 0.00090 3.08991 D69 -0.06110 0.00005 -0.00221 0.00371 0.00151 -0.05959 D70 0.00252 -0.00007 -0.00042 0.00061 0.00018 0.00270 D71 -3.09980 -0.00028 0.00272 -0.00039 0.00234 -3.09746 D72 -0.00580 0.00009 0.00144 -0.00008 0.00136 -0.00444 D73 3.12798 0.00001 0.00121 -0.00024 0.00098 3.12896 D74 0.85265 0.00166 -0.00255 0.00104 -0.00150 0.85114 D75 2.91199 0.00185 -0.00216 0.00127 -0.00089 2.91110 D76 -1.20791 0.00113 -0.00349 0.00038 -0.00311 -1.21102 D77 2.94861 0.00039 -0.00265 0.00091 -0.00174 2.94687 D78 -1.27523 0.00058 -0.00227 0.00114 -0.00113 -1.27636 D79 0.88805 -0.00014 -0.00360 0.00025 -0.00334 0.88471 D80 -1.20259 0.00024 -0.00238 0.00085 -0.00154 -1.20413 D81 0.85675 0.00043 -0.00200 0.00108 -0.00093 0.85582 D82 3.02004 -0.00029 -0.00333 0.00019 -0.00314 3.01689 D83 0.61208 -0.00009 -0.00119 0.00092 -0.00028 0.61180 D84 2.70741 -0.00076 -0.00140 0.00059 -0.00081 2.70660 D85 -1.44640 -0.00075 -0.00179 0.00050 -0.00129 -1.44769 D86 2.69955 0.00193 -0.00070 0.00098 0.00028 2.69982 D87 -1.48831 0.00127 -0.00091 0.00066 -0.00025 -1.48857 D88 0.64107 0.00128 -0.00130 0.00056 -0.00074 0.64033 D89 -1.45367 0.00065 -0.00121 0.00097 -0.00024 -1.45391 D90 0.64165 -0.00002 -0.00142 0.00065 -0.00077 0.64088 D91 2.77103 -0.00000 -0.00181 0.00055 -0.00126 2.76978 D92 -1.52125 0.00011 0.00303 -0.00318 -0.00014 -1.52140 D93 0.46323 -0.00042 0.00263 -0.00281 -0.00017 0.46306 D94 2.56641 0.00026 0.00261 -0.00267 -0.00006 2.56635 D95 2.66266 -0.00097 0.00136 -0.00361 -0.00224 2.66041 D96 -1.63604 -0.00149 0.00096 -0.00323 -0.00227 -1.63832 D97 0.46713 -0.00082 0.00094 -0.00310 -0.00216 0.46498 D98 0.52090 0.00011 0.00332 -0.00266 0.00066 0.52156 D99 2.50538 -0.00042 0.00292 -0.00229 0.00063 2.50601 D100 -1.67462 0.00026 0.00290 -0.00216 0.00074 -1.67388 D101 1.41199 -0.00013 -0.00070 0.00141 0.00071 1.41269 D102 -0.69924 0.00009 -0.00011 0.00168 0.00157 -0.69768 D103 -2.82941 0.00008 0.00020 0.00174 0.00194 -2.82747 D104 -0.63872 0.00005 -0.00078 0.00114 0.00035 -0.63836 D105 -2.74995 0.00027 -0.00019 0.00140 0.00121 -2.74873 D106 1.40307 0.00026 0.00012 0.00147 0.00159 1.40466 D107 -2.73386 -0.00031 -0.00069 0.00112 0.00043 -2.73342 D108 1.43809 -0.00009 -0.00010 0.00139 0.00130 1.43939 D109 -0.69208 -0.00010 0.00021 0.00146 0.00167 -0.69040 D110 0.00159 0.00003 -0.00072 -0.00090 -0.00162 -0.00003 D111 3.10877 0.00016 -0.00346 -0.00004 -0.00350 3.10527 D112 -3.13348 -0.00031 0.00468 0.00041 0.00511 -3.12837 D113 -0.02630 -0.00018 0.00194 0.00128 0.00323 -0.02307 D114 -0.01923 0.00013 -0.00281 -0.00265 -0.00546 -0.02469 D115 -3.11830 -0.00008 0.00060 -0.00373 -0.00313 -3.12143 D116 3.13121 0.00035 -0.00297 -0.00311 -0.00609 3.12513 D117 0.03215 0.00014 0.00043 -0.00419 -0.00376 0.02839 Item Value Threshold Converged? Maximum Force 0.003592 0.002500 NO RMS Force 0.000669 0.001667 YES Maximum Displacement 0.119866 0.010000 NO RMS Displacement 0.029496 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.866773 0.000000 3 P 2.759969 5.251026 0.000000 4 O 1.598473 1.670102 4.085449 0.000000 5 O 1.625154 3.765036 1.655281 2.550156 0.000000 6 O 3.951721 1.599515 6.491561 2.452181 4.921793 7 O 1.579631 3.993972 3.255404 2.487995 2.554723 8 O 3.135033 1.604023 5.612911 2.564361 4.418723 9 O 3.296150 5.366465 1.588276 4.623206 2.551888 10 O 4.054946 6.197133 1.588197 5.083164 2.550143 11 O 8.634582 6.209281 10.885680 7.038835 9.231539 12 O 6.266385 4.312589 8.769929 4.749947 7.174750 13 O 1.497313 3.109639 3.165203 2.588659 2.559195 14 O 3.600238 1.470571 5.383535 2.645290 3.953565 15 O 3.071671 5.897614 1.486682 4.521953 2.553029 16 O 8.865950 8.209518 11.420315 8.240956 10.382748 17 N 4.454782 4.025359 7.087885 4.016581 6.049869 18 N 7.697467 5.996805 10.352771 6.381041 8.869883 19 N 5.693201 4.334447 8.429962 4.630000 7.084334 20 N 6.662670 6.045395 9.263442 6.088982 8.218119 21 N 9.118111 7.784232 11.781844 8.023429 10.437948 22 C 5.321748 2.636593 7.769285 3.831856 6.184869 23 C 7.576533 5.569185 10.142510 6.100976 8.565777 24 C 6.240796 3.851387 8.628619 4.658658 6.990718 25 C 7.705546 5.146285 10.099127 6.140890 8.465061 26 C 8.153968 5.749607 10.726691 6.653106 9.130361 27 C 5.582397 4.765107 8.265500 4.875035 7.114787 28 C 6.968108 5.529123 9.675178 5.828804 8.294379 29 C 7.851593 7.038657 10.473162 7.124046 9.352266 30 C 7.947249 6.752998 10.628761 6.958215 9.343890 31 C 8.951616 7.370091 11.599280 7.695252 10.153777 32 H 2.125745 4.840378 2.783694 3.330999 2.609409 33 H 2.698674 2.155585 4.950193 2.672359 3.970986 34 H 4.573277 6.859770 2.142176 5.597445 3.131539 35 H 2.866414 4.770349 2.139746 4.187754 2.618128 36 H 8.547681 6.135791 10.634929 6.959329 8.985115 37 H 4.008723 3.188456 6.691671 3.475448 5.580954 38 H 4.816730 4.770484 7.279214 4.681669 6.437529 39 H 4.983970 3.504661 7.700890 3.772471 6.274756 40 H 5.504905 2.692089 7.728815 4.078292 6.162517 41 H 5.772625 3.112486 8.333916 4.410554 6.819864 42 H 8.270652 6.378981 10.735738 6.776568 9.147284 43 H 6.170176 3.966573 8.335871 4.575304 6.680668 44 H 7.914634 5.172154 10.257927 6.398244 8.650478 45 H 9.242396 6.826633 11.805625 7.735505 10.201973 46 H 7.949495 5.505549 10.594989 6.537263 9.050692 47 H 9.787316 8.108837 12.394202 8.461322 10.906502 6 7 8 9 10 6 O 0.000000 7 O 4.637402 0.000000 8 O 2.510006 4.128186 0.000000 9 O 6.824475 4.188211 5.464894 0.000000 10 O 7.396061 4.561535 6.826631 2.469178 0.000000 11 O 4.862517 9.155946 7.122623 11.327707 11.406013 12 O 2.720186 6.473878 5.026094 9.348772 9.564433 13 O 4.447455 2.649152 2.724369 2.962560 4.591860 14 O 2.624919 4.978991 2.640948 5.297126 6.046471 15 O 6.958887 2.818493 6.070534 2.658636 2.626930 16 O 7.238932 8.272641 7.562000 11.884772 12.765609 17 N 3.716958 4.272125 3.168873 7.366856 8.484112 18 N 4.469548 7.609037 6.186109 10.915806 11.337204 19 N 3.174090 5.611891 4.107144 8.863686 9.609963 20 N 5.275994 6.221507 5.311333 9.644585 10.635442 21 N 6.389352 8.761304 7.648957 12.359063 12.898883 22 C 1.454416 6.089322 3.383865 7.983134 8.578366 23 C 3.974860 7.704795 6.069031 10.692007 10.978050 24 C 2.413628 6.781622 4.759028 9.052392 9.317150 25 C 3.790328 8.285539 5.877583 10.429774 10.768385 26 C 4.267135 8.531615 6.167240 11.083676 11.552190 27 C 3.992992 5.319772 4.135007 8.638183 9.590539 28 C 4.178551 6.791597 5.427523 10.183249 10.797101 29 C 6.026616 7.365771 6.470008 10.934586 11.784427 30 C 5.491670 7.593258 6.466592 11.147655 11.821077 31 C 5.858930 8.730501 7.470332 12.199416 12.604807 32 H 5.591038 0.990203 4.941412 3.851347 4.089574 33 H 3.353800 3.783722 0.990535 4.656004 6.245768 34 H 7.945175 4.779502 7.514676 3.263645 0.972598 35 H 6.259924 3.892325 4.656785 0.982904 3.314035 36 H 4.940509 9.167668 7.204370 11.067922 11.036554 37 H 3.069148 4.191667 2.192811 6.832044 8.056982 38 H 4.659563 4.517524 3.702951 7.476348 8.757786 39 H 2.249351 5.024735 3.581263 8.180310 8.798755 40 H 2.093971 6.497380 3.593944 7.813974 8.415207 41 H 2.063948 6.496460 3.333784 8.432795 9.272404 42 H 4.784850 8.321072 7.022579 11.390105 11.473226 43 H 2.729177 6.739370 5.164751 8.853556 8.856323 44 H 4.042141 8.667940 5.816526 10.428353 10.921071 45 H 5.353230 9.594476 7.228144 12.167402 12.605497 46 H 4.135204 8.369974 5.652354 10.831928 11.530049 47 H 6.547029 9.593973 8.334964 13.029087 13.321608 11 12 13 14 15 11 O 0.000000 12 O 3.099514 0.000000 13 O 9.265569 6.984769 0.000000 14 O 6.358964 5.125766 3.712455 0.000000 15 O 11.447051 9.041998 3.562183 6.344884 0.000000 16 O 8.884596 6.436759 9.060458 9.592564 10.945783 17 N 7.643122 4.794923 4.471674 5.457543 6.875571 18 N 4.346467 2.337106 8.261833 7.038549 10.380065 19 N 5.679173 2.865273 6.053920 5.644332 8.386062 20 N 7.946808 5.191630 6.783018 7.455558 8.897443 21 N 6.400389 4.553794 9.586172 8.972496 11.578968 22 C 3.748018 2.428815 5.670440 3.109047 8.344195 23 C 2.921968 1.429295 8.207826 6.374945 10.355640 24 C 2.461418 1.433762 6.846256 4.294273 9.130467 25 C 1.419507 2.386732 8.187702 5.418151 10.642006 26 C 2.367436 2.355639 8.586565 6.326383 11.095246 27 C 7.060917 4.224801 5.757962 6.174728 8.045524 28 C 5.391082 2.866248 7.412033 6.748466 9.596657 29 C 7.822588 5.281122 8.087814 8.409016 10.102351 30 C 6.515060 4.180095 8.330783 8.027713 10.402841 31 C 5.180057 3.650302 9.511735 8.431542 11.530316 32 H 10.088087 7.435117 3.002802 5.689918 1.982271 33 H 8.060020 5.921289 1.894755 2.972342 5.400308 34 H 11.867398 9.954683 5.258328 6.810997 2.663479 35 H 10.886677 8.849292 2.157456 4.810493 2.989671 36 H 0.970293 3.572748 9.209284 6.084189 11.294008 37 H 7.274491 4.616312 3.882596 4.567435 6.683075 38 H 8.628401 5.793398 4.634772 6.165337 6.935417 39 H 5.215604 2.276930 5.480072 4.794141 7.762084 40 H 3.968169 3.368704 5.759867 2.604868 8.483157 41 H 4.110997 2.782206 5.907366 3.716106 8.837939 42 H 2.804381 2.074305 9.027602 7.112218 10.933494 43 H 2.569108 2.052801 6.933289 4.193707 8.910400 44 H 2.087378 3.296947 8.230687 5.235044 10.908353 45 H 2.500996 3.299635 9.674768 7.343420 12.171765 46 H 3.313404 2.797190 8.206583 6.154582 10.946302 47 H 5.009323 4.090321 10.406250 9.070134 12.368544 16 17 18 19 20 16 O 0.000000 17 N 4.618087 0.000000 18 N 4.600128 4.800691 0.000000 19 N 4.087009 2.326955 2.487319 0.000000 20 N 2.298496 2.323454 4.089468 2.392020 0.000000 21 N 3.062780 5.457421 2.253867 3.578071 3.764404 22 C 7.558343 4.631184 4.205305 3.554184 5.814480 23 C 6.018286 5.428016 1.450165 3.175569 5.239219 24 C 7.582358 5.400526 3.518942 3.772003 6.159963 25 C 7.987618 6.446601 3.689295 4.586661 6.861158 26 C 6.758384 6.021546 2.527844 3.902581 5.941952 27 C 3.475812 1.381637 3.664846 1.393839 1.294980 28 C 3.597749 3.563643 1.374708 1.376941 2.730298 29 C 1.219571 3.641296 3.608074 2.868257 1.415524 30 C 2.385297 4.098462 2.215482 2.426473 2.420172 31 C 4.271011 5.741592 1.396250 3.549854 4.494136 32 H 9.014036 5.111565 8.561026 6.563337 7.013246 33 H 8.083317 3.531548 7.066527 4.874487 5.793499 34 H 13.024939 8.902461 11.682308 10.008907 10.966999 35 H 11.163449 6.605997 10.316767 8.183338 8.901622 36 H 9.669634 8.059741 5.152398 6.251636 8.588027 37 H 5.436361 1.015006 4.988772 2.543984 3.153133 38 H 4.607260 1.013015 5.625416 3.204394 2.419165 39 H 5.045391 2.520918 2.785329 1.014326 3.263155 40 H 8.605666 5.461456 5.236189 4.613172 6.811830 41 H 6.979495 4.292497 3.958660 3.187924 5.285073 42 H 6.590208 6.346985 2.060264 4.099428 6.046532 43 H 8.426837 6.051022 4.326558 4.585437 6.969179 44 H 8.564324 6.780604 4.529792 5.130302 7.341099 45 H 7.168286 6.979135 3.035682 4.798781 6.655096 46 H 6.279685 5.462585 2.654355 3.495797 5.372026 47 H 5.191660 6.782492 2.159510 4.541853 5.573019 21 22 23 24 25 21 N 0.000000 22 C 6.279312 0.000000 23 C 3.634625 3.409586 0.000000 24 C 5.758686 1.525326 2.353595 0.000000 25 C 5.812765 2.545303 2.377713 1.548118 0.000000 26 C 4.442422 3.225578 1.536237 2.384674 1.527960 27 C 4.086881 4.615679 4.541008 5.073011 5.924574 28 C 2.260505 4.239004 2.556239 4.011762 4.485174 29 C 2.591425 6.349098 4.971044 6.399238 6.878311 30 C 1.384177 5.585935 3.637449 5.358940 5.688348 31 C 1.303726 5.569528 2.529985 4.813149 4.737146 32 H 9.646114 7.038257 8.671248 7.732228 9.245837 33 H 8.432564 4.323665 7.002403 5.680103 6.841525 34 H 13.181944 9.171810 11.360620 9.807019 11.288940 35 H 11.712122 7.402506 10.147294 8.561326 9.903222 36 H 7.274070 3.857737 3.705288 2.676910 1.961715 37 H 5.963459 3.965357 5.374997 4.957399 6.015687 38 H 5.986618 5.577485 6.361849 6.401354 7.411150 39 H 4.319204 2.814988 3.028932 3.068748 4.146177 40 H 7.330093 1.094009 4.317681 2.165793 2.903090 41 H 5.842148 1.094652 3.404254 2.179557 2.728705 42 H 3.929058 4.243905 1.096175 2.940477 2.814130 43 H 6.572911 2.151726 3.100241 1.096711 2.200289 44 H 6.561694 2.617217 3.350836 2.209735 1.100155 45 H 4.599424 4.265844 2.205721 3.348159 2.182701 46 H 4.330557 3.113250 2.169211 2.798906 2.178418 47 H 2.130234 6.115088 2.803077 5.154050 4.845059 26 27 28 29 30 26 C 0.000000 27 C 5.219927 0.000000 28 C 3.441647 2.332043 0.000000 29 C 5.731033 2.376331 2.462989 0.000000 30 C 4.461689 2.720581 1.378198 1.469806 0.000000 31 C 3.394644 4.454297 2.193496 3.580997 2.135578 32 H 9.516295 6.192426 7.728998 8.171167 8.475003 33 H 7.151973 4.696073 6.231684 7.050767 7.195598 34 H 12.037673 9.970363 11.150188 12.079625 12.130299 35 H 10.485178 7.905663 9.529546 10.218399 10.470780 36 H 3.224099 7.615292 6.116680 8.570912 7.308950 37 H 5.775842 2.057647 3.892674 4.398462 4.653972 38 H 6.929522 1.989810 4.316680 3.833351 4.603096 39 H 3.792816 2.094898 2.076682 3.831858 3.304872 40 H 3.910752 5.596196 5.321878 7.400973 6.659573 41 H 2.985074 4.170518 3.851541 5.802479 5.105065 42 H 2.178020 5.431132 3.338425 5.631740 4.228586 43 H 3.291999 5.844530 4.864544 7.243162 6.208869 44 H 2.200152 6.376888 5.173627 7.456034 6.360296 45 H 1.091901 6.075203 4.115815 6.252882 4.912103 46 H 1.094750 4.680494 3.179281 5.254934 4.144836 47 H 3.532797 5.518743 3.222744 4.610004 3.193170 31 32 33 34 35 31 C 0.000000 32 H 9.653066 0.000000 33 H 8.328072 4.463169 0.000000 34 H 12.906444 4.189588 6.957376 0.000000 35 H 11.593684 3.717341 3.790353 4.100614 0.000000 36 H 6.065486 10.066056 8.098652 11.507554 10.685901 37 H 6.077672 5.067869 2.653906 8.567164 6.033318 38 H 6.440239 5.230012 3.851540 9.160211 6.683770 39 H 4.047420 6.003860 4.381710 9.208618 7.552552 40 H 6.578280 7.392893 4.447190 9.076097 7.268560 41 H 5.251877 7.459677 4.320141 9.891572 7.754842 42 H 2.682158 9.259226 7.936943 11.796201 10.908639 43 H 5.579138 7.637789 6.001432 9.310382 8.470340 44 H 5.566300 9.619502 6.769294 11.517769 9.869181 45 H 3.490436 10.577760 8.215510 13.081587 11.570528 46 H 3.536984 9.359882 6.635344 12.062826 10.159158 47 H 1.082503 10.515886 9.221592 13.609553 12.454095 36 37 38 39 40 36 H 0.000000 37 H 7.614678 0.000000 38 H 9.057219 1.702806 0.000000 39 H 5.665231 2.473912 3.517036 0.000000 40 H 3.846358 4.680814 6.358906 3.865156 0.000000 41 H 4.404576 3.625283 5.178741 2.722390 1.788545 42 H 3.588133 6.351712 7.277698 3.925562 5.060166 43 H 2.429387 5.596617 7.057401 3.761772 2.434147 44 H 2.349042 6.221804 7.704564 4.706663 2.634820 45 H 3.443242 6.783364 7.853268 4.797995 4.852595 46 H 4.079937 5.180183 6.305424 3.545252 3.828375 47 H 5.921881 7.073078 7.507358 4.929185 7.055533 41 42 43 44 45 41 H 0.000000 42 H 4.390643 0.000000 43 H 3.071881 3.390847 0.000000 44 H 2.645788 3.876880 2.805776 0.000000 45 H 3.998021 2.433999 4.127046 2.709933 0.000000 46 H 2.512809 3.056927 3.850973 2.447593 1.779588 47 H 5.868989 2.571202 5.831328 5.707983 3.328965 46 47 46 H 0.000000 47 H 3.902597 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.219449 -0.461960 -0.101331 2 15 0 1.169454 1.231607 0.969995 3 15 0 5.916366 -0.305195 -0.666569 4 8 0 1.916996 0.443481 -0.298579 5 8 0 4.430558 0.421783 -0.728497 6 8 0 -0.296581 1.288782 0.332876 7 8 0 2.985652 -1.648940 -1.117034 8 8 0 1.039207 0.084951 2.084044 9 8 0 6.358315 -0.132233 0.849144 10 8 0 6.869337 0.725782 -1.409065 11 8 0 -3.926861 4.342856 -0.733785 12 8 0 -2.652621 1.530437 -1.005065 13 8 0 3.509073 -0.784604 1.331835 14 8 0 1.793334 2.507536 1.351253 15 8 0 5.801041 -1.668690 -1.247781 16 8 0 -4.687629 -4.463731 0.161366 17 7 0 -0.664970 -2.351420 0.987852 18 7 0 -4.430164 0.026226 -0.805676 19 7 0 -2.434181 -1.054467 0.211629 20 7 0 -2.718357 -3.387287 0.657674 21 7 0 -5.770663 -1.785013 -0.854570 22 6 0 -1.264535 2.238948 0.857827 23 6 0 -4.074134 1.429109 -0.895908 24 6 0 -2.172330 2.675159 -0.287706 25 6 0 -3.426762 3.423485 0.225204 26 6 0 -4.444972 2.288376 0.322354 27 6 0 -1.997235 -2.312198 0.623914 28 6 0 -3.723882 -1.024382 -0.269757 29 6 0 -4.045913 -3.426663 0.168028 30 6 0 -4.548575 -2.128119 -0.302551 31 6 0 -5.671183 -0.517483 -1.142967 32 1 0 3.858103 -2.041126 -1.373003 33 1 0 1.926030 -0.318454 2.262842 34 1 0 7.154031 0.383372 -2.273734 35 1 0 5.627770 -0.395541 1.451700 36 1 0 -3.271820 5.046367 -0.865931 37 1 0 -0.293358 -1.552916 1.492364 38 1 0 -0.416381 -3.248084 1.388348 39 1 0 -1.763487 -0.360462 -0.100437 40 1 0 -0.741935 3.101586 1.281621 41 1 0 -1.828187 1.727896 1.644838 42 1 0 -4.544285 1.825113 -1.803509 43 1 0 -1.596974 3.290937 -0.989530 44 1 0 -3.246402 3.915225 1.192677 45 1 0 -5.470863 2.660539 0.286435 46 1 0 -4.308460 1.710617 1.242156 47 1 0 -6.435926 0.095214 -1.602949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2098073 0.0618632 0.0518180 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4091.5970677855 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67054804 A.U. after 11 cycles Convg = 0.9717D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003093631 RMS 0.000536751 Step number 72 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 9.97D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00261 0.00351 0.00411 0.00500 0.00544 Eigenvalues --- 0.00732 0.01018 0.01216 0.01262 0.01377 Eigenvalues --- 0.01717 0.01776 0.02207 0.02327 0.02352 Eigenvalues --- 0.02595 0.02742 0.02821 0.03077 0.03100 Eigenvalues --- 0.03209 0.03485 0.03648 0.03842 0.04306 Eigenvalues --- 0.04544 0.04912 0.05191 0.05245 0.05463 Eigenvalues --- 0.05585 0.05655 0.05943 0.06042 0.06369 Eigenvalues --- 0.06526 0.07117 0.07434 0.07625 0.08122 Eigenvalues --- 0.08606 0.10425 0.11331 0.11715 0.12007 Eigenvalues --- 0.13825 0.14354 0.14416 0.14511 0.15076 Eigenvalues --- 0.15281 0.15620 0.15792 0.15956 0.16001 Eigenvalues --- 0.16062 0.16396 0.16435 0.16697 0.16889 Eigenvalues --- 0.17486 0.17816 0.18164 0.18782 0.20005 Eigenvalues --- 0.20407 0.20949 0.21491 0.22087 0.22558 Eigenvalues --- 0.23210 0.23837 0.24436 0.24470 0.24947 Eigenvalues --- 0.24984 0.25004 0.25255 0.25738 0.26229 Eigenvalues --- 0.26659 0.27665 0.27747 0.28529 0.32397 Eigenvalues --- 0.33906 0.34068 0.34273 0.34314 0.34329 Eigenvalues --- 0.34386 0.34491 0.37403 0.38513 0.39484 Eigenvalues --- 0.40521 0.41715 0.42638 0.44076 0.45395 Eigenvalues --- 0.47540 0.48542 0.51076 0.51519 0.53552 Eigenvalues --- 0.54283 0.55522 0.57123 0.58230 0.59933 Eigenvalues --- 0.61229 0.61374 0.63839 0.64256 0.66712 Eigenvalues --- 0.72337 0.73107 0.74816 0.77030 0.78808 Eigenvalues --- 0.80260 0.81546 0.91318 0.92812 0.95304 Eigenvalues --- 0.96067 0.98015 0.99201 1.00252 1.00305 Eigenvalues --- 1.02607 1.03824 1.22010 1.34229 3.93986 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.940 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.84772 -0.84772 Cosine: 0.940 > 0.500 Length: 1.064 GDIIS step was calculated using 2 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.02840581 RMS(Int)= 0.00014186 Iteration 2 RMS(Cart)= 0.00041231 RMS(Int)= 0.00001768 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02068 -0.00074 -0.00255 -0.00080 -0.00335 3.01732 R2 3.07110 0.00180 0.00102 0.00190 0.00293 3.07402 R3 2.98507 0.00030 -0.00019 -0.00001 -0.00019 2.98488 R4 2.82951 -0.00030 -0.00019 -0.00007 -0.00025 2.82926 R5 3.15604 -0.00309 0.00046 -0.00262 -0.00216 3.15388 R6 3.02265 -0.00059 -0.00025 -0.00060 -0.00086 3.02179 R7 3.03116 0.00074 0.00068 0.00053 0.00121 3.03238 R8 2.77898 0.00005 0.00010 0.00001 0.00011 2.77909 R9 3.12803 0.00131 -0.00219 0.00110 -0.00109 3.12694 R10 3.00141 -0.00084 0.00015 -0.00080 -0.00065 3.00076 R11 3.00126 -0.00011 -0.00058 -0.00036 -0.00094 3.00032 R12 2.80942 -0.00005 0.00036 0.00008 0.00044 2.80986 R13 2.74845 -0.00083 0.00259 -0.00096 0.00163 2.75008 R14 1.87121 -0.00007 0.00081 0.00028 0.00110 1.87231 R15 1.87184 -0.00031 -0.00051 -0.00009 -0.00059 1.87125 R16 1.85742 0.00017 -0.00006 0.00013 0.00007 1.85749 R17 1.83794 0.00013 -0.00012 0.00003 -0.00009 1.83785 R18 2.68248 -0.00001 0.00007 0.00007 0.00015 2.68263 R19 1.83359 -0.00002 0.00004 -0.00003 0.00001 1.83360 R20 2.70098 0.00064 0.00123 -0.00028 0.00095 2.70193 R21 2.70942 0.00088 -0.00052 0.00000 -0.00052 2.70890 R22 2.30466 -0.00039 -0.00019 -0.00038 -0.00056 2.30409 R23 2.61092 -0.00040 0.00117 0.00119 0.00236 2.61327 R24 1.91808 -0.00056 -0.00011 -0.00005 -0.00016 1.91793 R25 1.91432 -0.00036 -0.00005 -0.00009 -0.00014 1.91418 R26 2.74042 0.00070 -0.00114 0.00019 -0.00095 2.73946 R27 2.59782 0.00084 -0.00020 0.00016 -0.00001 2.59781 R28 2.63853 0.00013 0.00007 -0.00005 0.00004 2.63857 R29 2.63397 0.00085 0.00002 0.00072 0.00075 2.63472 R30 2.60204 0.00053 0.00047 0.00071 0.00119 2.60323 R31 1.91680 0.00016 0.00014 0.00039 0.00053 1.91733 R32 2.44716 -0.00041 -0.00029 -0.00046 -0.00075 2.44640 R33 2.67495 0.00071 0.00036 0.00171 0.00206 2.67701 R34 2.61572 -0.00022 0.00014 0.00024 0.00036 2.61607 R35 2.46368 -0.00054 -0.00001 -0.00006 -0.00008 2.46360 R36 2.88245 0.00009 -0.00014 0.00022 0.00008 2.88253 R37 2.06738 0.00007 -0.00015 0.00008 -0.00008 2.06730 R38 2.06859 0.00000 -0.00027 0.00006 -0.00021 2.06838 R39 2.90307 0.00002 0.00001 0.00006 0.00007 2.90314 R40 2.07147 0.00001 -0.00008 -0.00000 -0.00008 2.07139 R41 2.92552 -0.00017 0.00011 -0.00028 -0.00017 2.92535 R42 2.07248 -0.00000 0.00008 -0.00004 0.00004 2.07252 R43 2.88743 -0.00044 -0.00002 -0.00003 -0.00005 2.88737 R44 2.07899 -0.00000 0.00001 0.00000 0.00001 2.07900 R45 2.06339 -0.00000 0.00003 -0.00001 0.00001 2.06341 R46 2.06878 -0.00002 -0.00001 -0.00000 -0.00001 2.06876 R47 2.60442 0.00046 -0.00034 -0.00014 -0.00049 2.60393 R48 2.77753 -0.00023 0.00017 -0.00036 -0.00020 2.77733 R49 2.04563 0.00005 -0.00001 0.00005 0.00004 2.04567 A1 1.82510 0.00018 0.00053 0.00039 0.00092 1.82602 A2 1.79846 -0.00063 0.00113 -0.00115 -0.00003 1.79843 A3 1.97989 0.00021 -0.00063 0.00064 0.00000 1.97989 A4 1.84500 -0.00000 -0.00067 -0.00011 -0.00078 1.84422 A5 1.92027 -0.00012 -0.00030 -0.00095 -0.00125 1.91902 A6 2.07392 0.00034 0.00006 0.00111 0.00117 2.07509 A7 1.69568 0.00029 0.00252 -0.00072 0.00180 1.69749 A8 1.79933 0.00058 -0.00081 0.00029 -0.00052 1.79882 A9 2.00036 -0.00058 -0.00109 0.00058 -0.00051 1.99985 A10 1.80059 -0.00009 -0.00080 0.00012 -0.00068 1.79991 A11 2.05002 0.00011 0.00024 0.00018 0.00042 2.05044 A12 2.06534 -0.00016 0.00022 -0.00049 -0.00027 2.06507 A13 1.81074 -0.00001 0.00036 0.00002 0.00038 1.81112 A14 1.80906 -0.00002 0.00130 0.00134 0.00264 1.81169 A15 1.89499 0.00001 -0.00012 -0.00069 -0.00080 1.89418 A16 1.78083 -0.00012 -0.00061 -0.00152 -0.00213 1.77871 A17 2.08811 0.00001 -0.00016 0.00054 0.00038 2.08849 A18 2.04782 0.00011 -0.00047 0.00043 -0.00003 2.04779 A19 2.13920 0.00071 -0.00230 0.00078 -0.00152 2.13768 A20 1.99947 -0.00003 0.00087 -0.00029 0.00058 2.00005 A21 2.08240 0.00056 -0.00324 0.00298 -0.00025 2.08214 A22 1.91073 -0.00007 -0.00073 0.00022 -0.00051 1.91022 A23 1.92176 -0.00010 -0.00146 0.00080 -0.00066 1.92110 A24 1.92734 -0.00000 0.00053 -0.00002 0.00052 1.92786 A25 1.94199 0.00003 0.00078 0.00057 0.00135 1.94335 A26 1.90050 -0.00001 0.00011 -0.00017 -0.00006 1.90044 A27 1.93003 -0.00017 -0.00050 -0.00001 -0.00051 1.92951 A28 2.05063 -0.00035 0.00181 -0.00135 0.00045 2.05108 A29 1.94539 -0.00013 0.00170 -0.00060 0.00109 1.94648 A30 1.99324 0.00002 0.00223 -0.00045 0.00177 1.99500 A31 2.26197 0.00258 -0.00177 0.00038 -0.00154 2.26043 A32 2.18940 -0.00235 0.00020 -0.00033 -0.00030 2.18909 A33 1.82681 -0.00024 -0.00018 0.00019 -0.00005 1.82676 A34 2.00066 -0.00017 -0.00074 -0.00090 -0.00166 1.99900 A35 2.09568 0.00013 -0.00124 -0.00154 -0.00284 2.09284 A36 2.09073 0.00006 -0.00081 -0.00144 -0.00232 2.08841 A37 2.13688 -0.00029 -0.00004 -0.00052 -0.00057 2.13631 A38 1.83573 -0.00005 -0.00002 -0.00005 -0.00008 1.83565 A39 1.88794 -0.00007 0.00251 -0.00046 0.00206 1.88999 A40 1.91456 -0.00061 -0.00076 0.00042 -0.00034 1.91422 A41 1.87254 0.00073 -0.00156 0.00014 -0.00142 1.87112 A42 1.92807 -0.00030 -0.00140 -0.00009 -0.00148 1.92659 A43 1.94659 0.00029 0.00066 0.00016 0.00083 1.94741 A44 1.91303 -0.00002 0.00054 -0.00017 0.00037 1.91340 A45 1.89390 0.00172 -0.00004 -0.00018 -0.00022 1.89368 A46 1.83484 0.00003 0.00004 -0.00004 -0.00000 1.83484 A47 1.91529 -0.00074 0.00006 -0.00003 0.00003 1.91532 A48 2.01805 -0.00125 0.00085 0.00022 0.00107 2.01912 A49 1.87098 -0.00029 -0.00065 -0.00007 -0.00072 1.87026 A50 1.92943 0.00054 -0.00026 0.00009 -0.00017 1.92926 A51 1.92495 0.00042 0.00259 -0.00017 0.00242 1.92737 A52 1.85486 -0.00030 0.00064 -0.00015 0.00049 1.85535 A53 1.87952 0.00034 0.00006 -0.00007 -0.00001 1.87952 A54 1.95160 0.00035 -0.00312 -0.00030 -0.00342 1.94817 A55 1.90598 -0.00053 -0.00040 0.00041 0.00000 1.90598 A56 1.94519 -0.00026 0.00044 0.00027 0.00070 1.94590 A57 1.95488 -0.00022 0.00035 0.00027 0.00062 1.95551 A58 1.86433 -0.00049 -0.00007 0.00003 -0.00004 1.86428 A59 1.94160 0.00013 -0.00023 0.00018 -0.00005 1.94156 A60 1.77413 0.00061 -0.00015 -0.00050 -0.00065 1.77348 A61 1.95473 -0.00013 -0.00005 0.00003 -0.00002 1.95471 A62 1.96642 0.00011 0.00018 -0.00007 0.00011 1.96653 A63 1.77649 0.00001 0.00020 -0.00018 0.00002 1.77651 A64 1.97290 0.00009 -0.00063 -0.00008 -0.00070 1.97220 A65 1.91877 -0.00008 0.00066 0.00033 0.00099 1.91977 A66 1.95067 -0.00040 -0.00022 -0.00026 -0.00049 1.95018 A67 1.94163 0.00039 0.00041 0.00010 0.00051 1.94214 A68 1.90147 0.00001 -0.00035 0.00008 -0.00027 1.90119 A69 1.98866 0.00020 -0.00051 -0.00048 -0.00100 1.98766 A70 2.10195 -0.00067 0.00005 -0.00044 -0.00039 2.10155 A71 2.19232 0.00047 0.00045 0.00092 0.00139 2.19371 A72 2.25778 0.00094 -0.00094 0.00000 -0.00099 2.25679 A73 1.87061 -0.00042 0.00033 -0.00021 0.00015 1.87075 A74 2.15471 -0.00052 0.00056 0.00025 0.00079 2.15550 A75 2.11651 -0.00006 0.00003 -0.00039 -0.00035 2.11616 A76 2.17678 0.00014 0.00012 0.00059 0.00071 2.17749 A77 1.98987 -0.00008 -0.00014 -0.00020 -0.00036 1.98951 A78 1.91696 0.00028 -0.00015 0.00014 -0.00001 1.91695 A79 2.27657 -0.00086 0.00019 -0.00055 -0.00037 2.27620 A80 2.08895 0.00059 -0.00011 0.00048 0.00037 2.08933 A81 1.97467 0.00043 0.00003 -0.00007 -0.00000 1.97466 A82 2.10617 -0.00024 -0.00020 0.00001 -0.00020 2.10596 A83 2.20232 -0.00020 0.00017 0.00006 0.00021 2.20254 D1 -1.86262 0.00036 0.00980 0.01567 0.02546 -1.83715 D2 2.49497 0.00053 0.00994 0.01607 0.02601 2.52098 D3 0.22982 0.00045 0.00942 0.01511 0.02453 0.25435 D4 -3.13008 0.00059 0.00510 0.00389 0.00899 -3.12109 D5 -1.23844 -0.00004 0.00630 0.00273 0.00903 -1.22942 D6 1.02115 0.00030 0.00570 0.00341 0.00912 1.03027 D7 2.71231 0.00003 -0.00856 -0.00050 -0.00906 2.70325 D8 0.80158 0.00008 -0.00934 -0.00045 -0.00979 0.79179 D9 -1.36459 0.00000 -0.00840 0.00013 -0.00827 -1.37286 D10 -2.68129 0.00039 -0.01452 -0.00273 -0.01725 -2.69854 D11 -0.84240 0.00048 -0.01482 -0.00275 -0.01757 -0.85996 D12 1.42622 0.00034 -0.01593 -0.00275 -0.01868 1.40755 D13 -2.81472 0.00132 -0.00212 0.00498 0.00285 -2.81187 D14 1.63064 0.00065 -0.00182 0.00485 0.00303 1.63367 D15 -0.67555 0.00087 -0.00158 0.00527 0.00369 -0.67185 D16 0.94774 -0.00019 0.00802 -0.00678 0.00124 0.94898 D17 2.70537 0.00026 0.01025 -0.00743 0.00282 2.70819 D18 -1.28067 0.00020 0.01002 -0.00746 0.00256 -1.27812 D19 -1.34188 0.00012 -0.00027 0.00059 0.00033 -1.34155 D20 3.08640 0.00026 -0.00015 0.00179 0.00164 3.08804 D21 0.89680 0.00014 -0.00030 0.00086 0.00056 0.89736 D22 0.83712 0.00012 -0.00566 -0.00216 -0.00783 0.82929 D23 2.71322 0.00005 -0.00436 -0.00121 -0.00557 2.70765 D24 -1.27645 0.00010 -0.00570 -0.00162 -0.00733 -1.28377 D25 -1.90670 0.00026 0.01152 0.02314 0.03466 -1.87204 D26 2.49908 0.00031 0.01094 0.02321 0.03415 2.53323 D27 0.18137 0.00032 0.01206 0.02350 0.03556 0.21694 D28 2.58214 -0.00077 -0.00875 -0.00911 -0.01787 2.56428 D29 0.47796 -0.00000 -0.00814 -0.00898 -0.01711 0.46085 D30 -1.59889 -0.00006 -0.00745 -0.00909 -0.01655 -1.61543 D31 -1.14416 0.00014 0.00530 -0.00191 0.00339 -1.14078 D32 -3.07221 -0.00021 0.00535 -0.00147 0.00388 -3.06833 D33 1.05844 -0.00010 0.00532 -0.00151 0.00381 1.06225 D34 -2.50126 0.00037 -0.00081 0.00135 0.00054 -2.50072 D35 -0.33246 -0.00015 0.00020 0.00149 0.00169 -0.33077 D36 1.74276 0.00014 -0.00004 0.00155 0.00151 1.74426 D37 2.03403 0.00089 -0.00195 -0.00300 -0.00494 2.02909 D38 -0.08449 0.00040 -0.00004 -0.00244 -0.00248 -0.08697 D39 -2.17082 0.00069 -0.00092 -0.00264 -0.00356 -2.17438 D40 0.67012 0.00009 -0.00649 -0.00057 -0.00707 0.66306 D41 -2.49444 0.00022 -0.00705 -0.00032 -0.00737 -2.50182 D42 3.01802 -0.00039 0.00075 -0.00337 -0.00262 3.01540 D43 -0.14655 -0.00025 0.00019 -0.00312 -0.00292 -0.14947 D44 0.53264 0.00086 0.02963 0.00088 0.03051 0.56315 D45 -1.52277 0.00037 0.02907 0.00092 0.02999 -1.49278 D46 2.60007 0.00075 0.02932 0.00071 0.03003 2.63010 D47 -2.73326 0.00067 0.00509 0.00388 0.00898 -2.72428 D48 1.49452 0.00018 0.00454 0.00392 0.00846 1.50298 D49 -0.66583 0.00055 0.00479 0.00371 0.00850 -0.65733 D50 -0.12138 0.00004 -0.02482 0.00359 -0.02120 -0.14258 D51 3.03451 -0.00033 -0.01867 0.00088 -0.01776 3.01675 D52 3.12482 0.00037 -0.00420 0.00110 -0.00310 3.12172 D53 -0.00247 -0.00000 0.00195 -0.00160 0.00035 -0.00213 D54 -3.03821 -0.00011 0.01761 -0.00071 0.01693 -3.02128 D55 0.11106 -0.00004 0.01791 -0.00164 0.01630 0.12736 D56 0.00447 -0.00005 -0.00200 0.00170 -0.00030 0.00416 D57 -3.12944 0.00002 -0.00170 0.00077 -0.00094 -3.13038 D58 3.04286 0.00022 -0.00256 -0.00200 -0.00455 3.03831 D59 -0.07436 0.00009 -0.00196 -0.00224 -0.00420 -0.07856 D60 0.35905 0.00016 0.00394 0.00703 0.01096 0.37001 D61 -2.75818 0.00003 0.00454 0.00679 0.01131 -2.74686 D62 -3.08453 -0.00040 0.00684 -0.00073 0.00610 -3.07842 D63 0.04069 0.00003 -0.00021 0.00237 0.00215 0.04284 D64 -0.39931 -0.00032 0.00024 -0.00976 -0.00951 -0.40883 D65 2.72590 0.00010 -0.00680 -0.00667 -0.01347 2.71244 D66 -3.02762 -0.00028 0.00201 -0.00093 0.00108 -3.02654 D67 0.08815 -0.00013 0.00137 -0.00067 0.00070 0.08885 D68 3.08991 0.00024 0.00077 0.00356 0.00433 3.09423 D69 -0.05959 0.00003 0.00128 0.00323 0.00451 -0.05508 D70 0.00270 -0.00007 0.00015 -0.00005 0.00010 0.00281 D71 -3.09746 -0.00029 0.00198 -0.00186 0.00012 -3.09734 D72 -0.00444 0.00007 0.00115 -0.00103 0.00013 -0.00432 D73 3.12896 0.00000 0.00083 -0.00004 0.00080 3.12976 D74 0.85114 0.00126 -0.00127 -0.00314 -0.00441 0.84674 D75 2.91110 0.00138 -0.00076 -0.00363 -0.00439 2.90671 D76 -1.21102 0.00092 -0.00264 -0.00320 -0.00584 -1.21686 D77 2.94687 0.00029 -0.00147 -0.00296 -0.00443 2.94245 D78 -1.27636 0.00041 -0.00095 -0.00345 -0.00441 -1.28077 D79 0.88471 -0.00006 -0.00283 -0.00302 -0.00586 0.87885 D80 -1.20413 0.00025 -0.00130 -0.00312 -0.00442 -1.20855 D81 0.85582 0.00037 -0.00079 -0.00362 -0.00441 0.85142 D82 3.01689 -0.00010 -0.00266 -0.00319 -0.00585 3.01104 D83 0.61180 -0.00013 -0.00023 0.00011 -0.00013 0.61168 D84 2.70660 -0.00056 -0.00069 -0.00035 -0.00103 2.70556 D85 -1.44769 -0.00055 -0.00110 -0.00005 -0.00115 -1.44884 D86 2.69982 0.00132 0.00024 -0.00001 0.00022 2.70005 D87 -1.48857 0.00089 -0.00021 -0.00047 -0.00068 -1.48925 D88 0.64033 0.00090 -0.00063 -0.00017 -0.00080 0.63953 D89 -1.45391 0.00045 -0.00020 0.00013 -0.00008 -1.45399 D90 0.64088 0.00002 -0.00065 -0.00033 -0.00098 0.63990 D91 2.76978 0.00003 -0.00106 -0.00004 -0.00110 2.76868 D92 -1.52140 -0.00001 -0.00012 0.00248 0.00235 -1.51904 D93 0.46306 -0.00034 -0.00015 0.00235 0.00221 0.46527 D94 2.56635 0.00009 -0.00005 0.00199 0.00194 2.56829 D95 2.66041 -0.00054 -0.00190 0.00295 0.00105 2.66146 D96 -1.63832 -0.00087 -0.00192 0.00283 0.00091 -1.63741 D97 0.46498 -0.00044 -0.00183 0.00247 0.00064 0.46561 D98 0.52156 0.00008 0.00056 0.00245 0.00301 0.52456 D99 2.50601 -0.00025 0.00053 0.00233 0.00286 2.50887 D100 -1.67388 0.00018 0.00063 0.00196 0.00259 -1.67129 D101 1.41269 -0.00003 0.00060 -0.00135 -0.00075 1.41194 D102 -0.69768 0.00006 0.00133 -0.00103 0.00030 -0.69738 D103 -2.82747 0.00005 0.00165 -0.00102 0.00063 -2.82684 D104 -0.63836 0.00012 0.00030 -0.00144 -0.00114 -0.63950 D105 -2.74873 0.00021 0.00103 -0.00112 -0.00009 -2.74882 D106 1.40466 0.00021 0.00135 -0.00110 0.00025 1.40491 D107 -2.73342 -0.00015 0.00037 -0.00114 -0.00077 -2.73420 D108 1.43939 -0.00006 0.00110 -0.00082 0.00028 1.43966 D109 -0.69040 -0.00006 0.00142 -0.00081 0.00061 -0.68979 D110 -0.00003 0.00004 -0.00138 0.00109 -0.00029 -0.00032 D111 3.10527 0.00019 -0.00297 0.00264 -0.00033 3.10494 D112 -3.12837 -0.00031 0.00433 -0.00142 0.00292 -3.12545 D113 -0.02307 -0.00016 0.00274 0.00014 0.00289 -0.02018 D114 -0.02469 0.00013 -0.00463 -0.00130 -0.00593 -0.03062 D115 -3.12143 -0.00009 -0.00265 -0.00325 -0.00590 -3.12733 D116 3.12513 0.00035 -0.00516 -0.00095 -0.00612 3.11901 D117 0.02839 0.00013 -0.00318 -0.00290 -0.00609 0.02230 Item Value Threshold Converged? Maximum Force 0.003094 0.002500 NO RMS Force 0.000537 0.001667 YES Maximum Displacement 0.131632 0.010000 NO RMS Displacement 0.028582 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.863030 0.000000 3 P 2.761295 5.239866 0.000000 4 O 1.596700 1.668961 4.085222 0.000000 5 O 1.626703 3.749313 1.654707 2.550901 0.000000 6 O 3.954163 1.599062 6.486734 2.452925 4.913929 7 O 1.579530 3.999249 3.250012 2.486495 2.555131 8 O 3.139626 1.604664 5.614373 2.563426 4.413149 9 O 3.297280 5.361448 1.587933 4.627494 2.551547 10 O 4.057909 6.180742 1.587699 5.085854 2.551940 11 O 8.632800 6.204859 10.861964 7.038676 9.207915 12 O 6.273210 4.313195 8.763481 4.748635 7.164499 13 O 1.497179 3.108759 3.170620 2.587047 2.559259 14 O 3.586851 1.470630 5.353408 2.643925 3.919446 15 O 3.072141 5.890627 1.486914 4.517112 2.551999 16 O 8.910259 8.219292 11.483433 8.252044 10.426530 17 N 4.510012 4.035807 7.156415 4.039328 6.104006 18 N 7.710024 5.999183 10.359231 6.376768 8.868389 19 N 5.725871 4.341176 8.465315 4.640017 7.109097 20 N 6.710809 6.055954 9.328522 6.104041 8.265494 21 N 9.139744 7.789525 11.804988 8.021727 10.449191 22 C 5.322467 2.636735 7.757411 3.832558 6.169539 23 C 7.584862 5.569626 10.139149 6.098778 8.557304 24 C 6.239920 3.847881 8.611031 4.656961 6.971042 25 C 7.703668 5.142044 10.079303 6.138448 8.443094 26 C 8.156786 5.747275 10.716537 6.648831 9.115265 27 C 5.628960 4.775587 8.323194 4.891739 7.158104 28 C 6.993692 5.535077 9.701610 5.832573 8.310242 29 C 7.893375 7.048436 10.529185 7.134704 9.391298 30 C 7.977044 6.760022 10.664231 6.962206 9.366099 31 C 8.964367 7.372914 11.607049 7.689263 10.152559 32 H 2.125716 4.842107 2.772815 3.328038 2.605014 33 H 2.703598 2.155484 4.954784 2.671535 3.967908 34 H 4.564729 6.826157 2.142600 5.580139 3.118594 35 H 2.865830 4.766890 2.139815 4.190228 2.615145 36 H 8.541096 6.128978 10.603114 6.958302 8.955388 37 H 4.063024 3.200976 6.753248 3.500529 5.629480 38 H 4.879254 4.781513 7.363744 4.706422 6.502930 39 H 5.006005 3.509452 7.721986 3.777613 6.288790 40 H 5.497832 2.687843 7.705653 4.077621 6.137540 41 H 5.780668 3.119247 8.332591 4.413927 6.812729 42 H 8.280178 6.379609 10.731380 6.776755 9.139145 43 H 6.164894 3.959265 8.309483 4.574092 6.654822 44 H 7.909297 5.166700 10.234228 6.394890 8.624862 45 H 9.245321 6.824016 11.794718 7.731423 10.186265 46 H 7.953039 5.504491 10.589026 6.531810 9.038047 47 H 9.793538 8.109790 12.391274 8.451300 10.896144 6 7 8 9 10 6 O 0.000000 7 O 4.653446 0.000000 8 O 2.509476 4.146939 0.000000 9 O 6.823294 4.180740 5.466377 0.000000 10 O 7.386535 4.560523 6.821508 2.466400 0.000000 11 O 4.865493 9.174208 7.124276 11.308817 11.367989 12 O 2.723430 6.500323 5.041209 9.347622 9.547718 13 O 4.449155 2.649865 2.728236 2.966726 4.595068 14 O 2.624909 4.971122 2.641345 5.278353 6.006630 15 O 6.958561 2.809409 6.081701 2.658830 2.626670 16 O 7.234460 8.347121 7.586569 11.942493 12.824223 17 N 3.711466 4.358734 3.181959 7.425638 8.548791 18 N 4.466516 7.643359 6.207103 10.926878 11.333463 19 N 3.169047 5.671940 4.126260 8.896431 9.638892 20 N 5.271113 6.300972 5.333574 9.702868 10.696034 21 N 6.385628 8.806711 7.674573 12.385053 12.912830 22 C 1.455281 6.105697 3.385430 7.976182 8.557209 23 C 3.974710 7.734598 6.084111 10.693363 10.963501 24 C 2.416151 6.798806 4.763205 9.040195 9.288550 25 C 3.789879 8.303163 5.878987 10.414889 10.735504 26 C 4.263301 8.555392 6.174462 11.078263 11.529626 27 C 3.988320 5.396929 4.155664 8.689557 9.643308 28 C 4.175042 6.842615 5.449881 10.210102 10.815681 29 C 6.022504 7.437153 6.494894 10.986317 11.835074 30 C 5.487590 7.649503 6.491371 11.182790 11.849094 31 C 5.855666 8.764779 7.493907 12.212607 12.601704 32 H 5.604118 0.990783 4.961095 3.838795 4.081943 33 H 3.353271 3.799678 0.990221 4.659652 6.244269 34 H 7.915542 4.767804 7.500618 3.270316 0.972550 35 H 6.259470 3.885279 4.658811 0.982940 3.310857 36 H 4.943749 9.179589 7.201887 11.041433 10.989805 37 H 3.062376 4.270973 2.209702 6.887046 8.112478 38 H 4.653892 4.613262 3.714558 7.548761 8.838767 39 H 2.246187 5.069241 3.596102 8.200876 8.814688 40 H 2.094452 6.504384 3.585923 7.796084 8.381837 41 H 2.063565 6.520925 3.343121 8.436043 9.260988 42 H 4.787760 8.352802 7.038050 11.390167 11.457197 43 H 2.734714 6.751569 5.164438 8.832579 8.818625 44 H 4.039692 8.681162 5.812289 10.409375 10.883854 45 H 5.349606 9.619236 7.234860 12.161053 12.581225 46 H 4.128459 8.393659 5.659926 10.830753 11.512288 47 H 6.543892 9.619909 8.357793 13.033874 13.306055 11 12 13 14 15 11 O 0.000000 12 O 3.098927 0.000000 13 O 9.264438 6.995446 0.000000 14 O 6.344801 5.117653 3.706134 0.000000 15 O 11.433120 9.043738 3.571762 6.319794 0.000000 16 O 8.876162 6.443564 9.106502 9.600422 11.028715 17 N 7.636257 4.804525 4.519667 5.467287 6.960863 18 N 4.345709 2.336918 8.280824 7.035996 10.397208 19 N 5.671824 2.873656 6.085637 5.647196 8.434958 20 N 7.938440 5.200092 6.830208 7.464715 8.981502 21 N 6.397160 4.554954 9.615013 8.974030 11.615478 22 C 3.746565 2.430673 5.672217 3.108088 8.339867 23 C 2.921484 1.429797 8.220359 6.368387 10.362293 24 C 2.461922 1.433486 6.847194 4.283099 9.120947 25 C 1.419586 2.386880 8.187291 5.408024 10.632083 26 C 2.367438 2.356059 8.592681 6.320371 11.095992 27 C 7.053079 4.233777 5.801794 6.183128 8.119770 28 C 5.385982 2.872043 7.440712 6.750328 9.636092 29 C 7.814790 5.288153 8.131313 8.416559 10.176426 30 C 6.509138 4.184675 8.364750 8.031414 10.453167 31 C 5.180014 3.648606 9.532836 8.429742 11.549318 32 H 10.099832 7.458769 3.006855 5.674510 1.968675 33 H 8.059861 5.935288 1.899587 2.971064 5.414571 34 H 11.802243 9.913278 5.258742 6.752623 2.667514 35 H 10.872943 8.852115 2.160465 4.796370 2.993080 36 H 0.970299 3.569845 9.202750 6.066310 11.271114 37 H 7.262581 4.622434 3.932830 4.578701 6.759439 38 H 8.620048 5.803103 4.690559 6.176871 7.040624 39 H 5.217006 2.287731 5.501109 4.795924 7.792411 40 H 3.966174 3.368887 5.752679 2.600535 8.467497 41 H 4.106876 2.787125 5.917804 3.724811 8.845805 42 H 2.803673 2.074729 9.040601 7.103058 10.939107 43 H 2.571297 2.052575 6.928430 4.173517 8.891262 44 H 2.087417 3.297442 8.225982 5.226794 10.894905 45 H 2.500391 3.299618 9.680859 7.336721 12.172577 46 H 3.313561 2.798839 8.214183 6.153794 10.951520 47 H 5.012571 4.085526 10.422619 9.065932 12.375746 16 17 18 19 20 16 O 0.000000 17 N 4.619197 0.000000 18 N 4.600195 4.800651 0.000000 19 N 4.088093 2.327575 2.487303 0.000000 20 N 2.298988 2.323945 4.089640 2.392874 0.000000 21 N 3.063029 5.457904 2.253847 3.578891 3.765099 22 C 7.549120 4.618046 4.204325 3.542809 5.803511 23 C 6.016488 5.427446 1.449662 3.173918 5.237736 24 C 7.579172 5.397338 3.518006 3.767845 6.156505 25 C 7.974238 6.431724 3.689349 4.573008 6.846355 26 C 6.739738 6.001830 2.528306 3.883797 5.921506 27 C 3.475687 1.382885 3.664270 1.394235 1.294582 28 C 3.597636 3.564164 1.374704 1.377571 2.730465 29 C 1.219273 3.642763 3.608009 2.869639 1.416613 30 C 2.385381 4.099081 2.215389 2.427319 2.420708 31 C 4.271210 5.741684 1.396270 3.550248 4.494580 32 H 9.107244 5.210170 8.598324 6.629687 7.109261 33 H 8.116844 3.556905 7.088443 4.898428 5.825493 34 H 13.077693 8.962625 11.657104 10.024330 11.022232 35 H 11.218689 6.660481 10.331540 8.215699 8.956945 36 H 9.662355 8.054098 5.150119 6.244953 8.580899 37 H 5.438704 1.014924 4.988405 2.542710 3.155106 38 H 4.609879 1.012939 5.626190 3.205404 2.420976 39 H 5.043891 2.520081 2.784318 1.014607 3.261513 40 H 8.595132 5.445825 5.235591 4.601069 6.799203 41 H 6.965087 4.270174 3.960796 3.170204 5.267085 42 H 6.594972 6.354478 2.059268 4.104749 6.052563 43 H 8.430961 6.056696 4.326494 4.588649 6.973773 44 H 8.543833 6.756071 4.530402 5.110172 7.318002 45 H 7.145767 6.957743 3.036053 4.779453 6.631830 46 H 6.252054 5.431323 2.656052 3.467022 5.340553 47 H 5.192072 6.782365 2.159423 4.542043 5.573492 21 22 23 24 25 21 N 0.000000 22 C 6.276791 0.000000 23 C 3.633272 3.408733 0.000000 24 C 5.757173 1.525369 2.353363 0.000000 25 C 5.809635 2.542312 2.377744 1.548029 0.000000 26 C 4.438086 3.221562 1.536273 2.383950 1.527932 27 C 4.086545 4.604024 4.539407 5.069522 5.909741 28 C 2.260439 4.233001 2.554851 4.009436 4.476634 29 C 2.591280 6.340457 4.969294 6.396309 6.865624 30 C 1.384365 5.579913 3.635666 5.356395 5.679570 31 C 1.303683 5.569645 2.529357 4.812521 4.739360 32 H 9.700096 7.050626 8.700252 7.744171 9.258622 33 H 8.461691 4.324410 7.017236 5.682639 6.841572 34 H 13.178298 9.129677 11.322179 9.753669 11.231639 35 H 11.740753 7.398314 10.152711 8.553108 9.892829 36 H 7.270144 3.856267 3.703343 2.675987 1.961749 37 H 5.965123 3.949711 5.371766 4.950445 5.997172 38 H 5.988503 5.563579 6.361267 6.397573 7.394615 39 H 4.317156 2.809950 3.031165 3.070629 4.141965 40 H 7.327934 1.093969 4.316758 2.164730 2.900576 41 H 5.841210 1.094542 3.404648 2.180100 2.723666 42 H 3.928306 4.243951 1.096132 2.940947 2.814067 43 H 6.573574 2.151780 3.101456 1.096733 2.200733 44 H 6.557944 2.612984 3.351053 2.209646 1.100160 45 H 4.593822 4.261601 2.205267 3.347383 2.182336 46 H 4.325621 3.108810 2.169961 2.798625 2.178752 47 H 2.130327 6.117517 2.803009 5.154101 4.852891 26 27 28 29 30 26 C 0.000000 27 C 5.199438 0.000000 28 C 3.428423 2.331660 0.000000 29 C 5.712883 2.376583 2.462943 0.000000 30 C 4.448710 2.720178 1.377940 1.469700 0.000000 31 C 3.398951 4.453780 2.193466 3.580862 2.135631 32 H 9.538604 6.281323 7.786521 8.258083 8.541580 33 H 7.158837 4.725514 6.257449 7.083647 7.225370 34 H 11.992265 10.015300 11.152433 12.122015 12.144284 35 H 10.483958 7.954568 9.557694 10.268527 10.506721 36 H 3.223966 7.608669 6.111733 8.564148 7.303296 37 H 5.754482 2.058977 3.892861 4.401082 4.655426 38 H 6.908294 1.991564 4.317929 3.836240 4.604968 39 H 3.784017 2.093823 2.076127 3.830564 3.303117 40 H 3.908201 5.583017 5.315598 7.391247 6.653216 41 H 2.979651 4.150878 3.843576 5.788928 5.097267 42 H 2.177899 5.437175 3.342039 5.636397 4.231203 43 H 3.292494 5.849368 4.867169 7.247215 6.211156 44 H 2.200206 6.353772 5.161562 7.436795 6.347820 45 H 1.091908 6.052816 4.101557 6.231489 4.896905 46 H 1.094743 4.648617 3.160007 5.227781 4.126310 47 H 3.546516 5.518156 3.222688 4.609950 3.193308 31 32 33 34 35 31 C 0.000000 32 H 9.691973 0.000000 33 H 8.353118 4.481612 0.000000 34 H 12.881721 4.175798 6.950630 0.000000 35 H 11.611119 3.707825 3.794149 4.104502 0.000000 36 H 6.063602 10.069447 8.093669 11.432495 10.665002 37 H 6.078350 5.155629 2.684510 8.616387 6.085906 38 H 6.441506 5.344394 3.878125 9.241594 6.750483 39 H 4.045603 6.051129 4.398671 9.207887 7.573125 40 H 6.579203 7.393812 4.438039 9.021907 7.253729 41 H 5.256000 7.482752 4.329183 9.861758 7.760921 42 H 2.678334 9.289271 7.952136 11.754408 10.913033 43 H 5.578375 7.642115 5.998745 9.245620 8.453688 44 H 5.570309 9.627539 6.763689 11.457676 9.854588 45 H 3.495560 10.601198 8.222013 13.033983 11.568673 46 H 3.544068 9.383889 6.643133 12.024706 10.161753 47 H 1.082524 10.544555 9.244847 13.569428 12.464608 36 37 38 39 40 36 H 0.000000 37 H 7.603507 0.000000 38 H 9.050190 1.703646 0.000000 39 H 5.666806 2.472372 3.516223 0.000000 40 H 3.844241 4.662119 6.341777 3.859858 0.000000 41 H 4.400751 3.601528 5.155395 2.713475 1.788656 42 H 3.585745 6.354639 7.285476 3.933678 5.059432 43 H 2.429001 5.596793 7.062689 3.769803 2.430873 44 H 2.350362 6.193963 7.677298 4.697720 2.631708 45 H 3.443165 6.760315 7.829666 4.789357 4.849702 46 H 4.080352 5.149470 6.272181 3.529074 3.826446 47 H 5.921962 7.073482 7.508451 4.927214 7.059357 41 42 43 44 45 41 H 0.000000 42 H 4.390951 0.000000 43 H 3.071983 3.393552 0.000000 44 H 2.638123 3.876798 2.805241 0.000000 45 H 3.991566 2.432951 4.127742 2.709735 0.000000 46 H 2.506783 3.057211 3.851207 2.447980 1.779414 47 H 5.877433 2.562765 5.828802 5.720159 3.347418 46 47 46 H 0.000000 47 H 3.921315 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.229597 -0.485834 -0.103348 2 15 0 1.179069 1.196882 0.974030 3 15 0 5.925005 -0.294488 -0.671603 4 8 0 1.917512 0.403599 -0.295157 5 8 0 4.432971 0.419430 -0.718613 6 8 0 -0.290200 1.259014 0.346026 7 8 0 3.014317 -1.665117 -1.131872 8 8 0 1.049785 0.052273 2.091215 9 8 0 6.368748 -0.143209 0.845545 10 8 0 6.870346 0.755574 -1.395820 11 8 0 -3.887392 4.363655 -0.700124 12 8 0 -2.636717 1.544910 -1.006449 13 8 0 3.520184 -0.817745 1.327365 14 8 0 1.810822 2.470567 1.350016 15 8 0 5.819981 -1.648957 -1.276000 16 8 0 -4.756753 -4.428655 0.151774 17 7 0 -0.714033 -2.367147 1.014083 18 7 0 -4.427172 0.053543 -0.829584 19 7 0 -2.459445 -1.047795 0.220072 20 7 0 -2.777409 -3.377491 0.664217 21 7 0 -5.788867 -1.741279 -0.894597 22 6 0 -1.250022 2.217523 0.873135 23 6 0 -4.059624 1.454086 -0.899647 24 6 0 -2.148013 2.674778 -0.271977 25 6 0 -3.396421 3.428107 0.247989 26 6 0 -4.424290 2.300532 0.329451 27 6 0 -2.043356 -2.311485 0.637023 28 6 0 -3.742667 -1.003891 -0.279042 29 6 0 -4.101127 -3.400691 0.160209 30 6 0 -4.579887 -2.097481 -0.321923 31 6 0 -5.669261 -0.476007 -1.185061 32 1 0 3.893758 -2.037665 -1.395394 33 1 0 1.936158 -0.352656 2.267036 34 1 0 7.132796 0.445184 -2.279354 35 1 0 5.639769 -0.416507 1.445602 36 1 0 -3.224735 5.061322 -0.825131 37 1 0 -0.335290 -1.570606 1.516224 38 1 0 -0.480075 -3.265343 1.419733 39 1 0 -1.775011 -0.367921 -0.094172 40 1 0 -0.719076 3.070892 1.305137 41 1 0 -1.822140 1.706784 1.654063 42 1 0 -4.525673 1.865952 -1.802239 43 1 0 -1.563877 3.294257 -0.963247 44 1 0 -3.213306 3.906209 1.221765 45 1 0 -5.446771 2.682247 0.296448 46 1 0 -4.294866 1.710210 1.242266 47 1 0 -6.419093 0.144891 -1.658449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2104143 0.0615572 0.0517002 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4089.6341569325 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67063378 A.U. after 11 cycles Convg = 0.9913D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002528704 RMS 0.000448902 Step number 73 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.17D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00297 0.00336 0.00430 0.00491 0.00531 Eigenvalues --- 0.00735 0.00970 0.01212 0.01264 0.01349 Eigenvalues --- 0.01660 0.01777 0.02151 0.02325 0.02335 Eigenvalues --- 0.02577 0.02759 0.02772 0.03074 0.03083 Eigenvalues --- 0.03203 0.03380 0.03554 0.03800 0.04316 Eigenvalues --- 0.04563 0.04915 0.05185 0.05222 0.05462 Eigenvalues --- 0.05584 0.05649 0.05934 0.06022 0.06297 Eigenvalues --- 0.06527 0.07091 0.07428 0.07597 0.08103 Eigenvalues --- 0.08589 0.10331 0.11326 0.11724 0.12002 Eigenvalues --- 0.13841 0.14319 0.14371 0.14521 0.15076 Eigenvalues --- 0.15249 0.15600 0.15788 0.15952 0.16002 Eigenvalues --- 0.16061 0.16391 0.16431 0.16693 0.16880 Eigenvalues --- 0.17465 0.17800 0.18154 0.18779 0.19958 Eigenvalues --- 0.20186 0.20961 0.21517 0.22080 0.22525 Eigenvalues --- 0.23075 0.23797 0.24388 0.24495 0.24904 Eigenvalues --- 0.24971 0.25009 0.25280 0.25733 0.26200 Eigenvalues --- 0.26483 0.27649 0.27739 0.28508 0.32851 Eigenvalues --- 0.33906 0.34068 0.34272 0.34313 0.34333 Eigenvalues --- 0.34386 0.34492 0.37384 0.38506 0.39417 Eigenvalues --- 0.40499 0.41701 0.42412 0.44067 0.45395 Eigenvalues --- 0.47366 0.48068 0.51073 0.51535 0.53038 Eigenvalues --- 0.54411 0.55426 0.56631 0.58578 0.60072 Eigenvalues --- 0.61223 0.61374 0.63668 0.64237 0.66914 Eigenvalues --- 0.70836 0.74609 0.74704 0.77036 0.78633 Eigenvalues --- 0.79867 0.81329 0.91308 0.92572 0.95665 Eigenvalues --- 0.97963 0.98347 0.98808 1.00240 1.00449 Eigenvalues --- 1.02551 1.03977 1.20844 1.34366 3.61200 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.673 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.01791 -1.44374 0.42582 Cosine: 0.965 > 0.840 Length: 1.183 GDIIS step was calculated using 3 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.02519475 RMS(Int)= 0.00012599 Iteration 2 RMS(Cart)= 0.00023686 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01732 0.00052 -0.00213 0.00107 -0.00105 3.01627 R2 3.07402 0.00133 0.00246 0.00040 0.00286 3.07688 R3 2.98488 0.00022 -0.00010 0.00056 0.00046 2.98533 R4 2.82926 -0.00036 -0.00016 -0.00032 -0.00049 2.82877 R5 3.15388 -0.00253 -0.00243 -0.00164 -0.00407 3.14981 R6 3.02179 -0.00054 -0.00074 -0.00084 -0.00158 3.02021 R7 3.03238 0.00033 0.00089 0.00037 0.00126 3.03364 R8 2.77909 0.00008 0.00006 0.00011 0.00017 2.77926 R9 3.12694 0.00145 -0.00000 0.00151 0.00151 3.12845 R10 3.00076 -0.00067 -0.00074 -0.00058 -0.00132 2.99944 R11 3.00032 0.00018 -0.00066 0.00003 -0.00063 2.99968 R12 2.80986 -0.00009 0.00027 -0.00019 0.00008 2.80994 R13 2.75008 -0.00122 0.00036 -0.00213 -0.00177 2.74832 R14 1.87231 -0.00014 0.00071 -0.00048 0.00023 1.87254 R15 1.87125 -0.00024 -0.00035 -0.00032 -0.00067 1.87058 R16 1.85749 0.00009 0.00010 0.00001 0.00011 1.85760 R17 1.83785 0.00017 -0.00003 0.00008 0.00005 1.83790 R18 2.68263 -0.00007 0.00011 -0.00009 0.00002 2.68265 R19 1.83360 -0.00002 -0.00001 -0.00001 -0.00002 1.83358 R20 2.70193 0.00041 0.00035 0.00018 0.00053 2.70245 R21 2.70890 0.00069 -0.00027 0.00033 0.00006 2.70895 R22 2.30409 -0.00020 -0.00048 -0.00020 -0.00068 2.30342 R23 2.61327 -0.00139 0.00182 -0.00081 0.00100 2.61428 R24 1.91793 -0.00055 -0.00010 -0.00028 -0.00038 1.91755 R25 1.91418 -0.00036 -0.00012 -0.00025 -0.00037 1.91380 R26 2.73946 0.00061 -0.00040 0.00001 -0.00039 2.73908 R27 2.59781 0.00065 0.00009 -0.00013 -0.00004 2.59777 R28 2.63857 0.00012 0.00000 0.00009 0.00008 2.63865 R29 2.63472 0.00086 0.00075 0.00070 0.00146 2.63618 R30 2.60323 0.00031 0.00098 0.00005 0.00104 2.60427 R31 1.91733 0.00004 0.00047 -0.00006 0.00041 1.91774 R32 2.44640 -0.00014 -0.00062 0.00003 -0.00059 2.44582 R33 2.67701 0.00035 0.00192 0.00112 0.00303 2.68004 R34 2.61607 -0.00012 0.00029 0.00021 0.00051 2.61658 R35 2.46360 -0.00040 -0.00008 0.00000 -0.00008 2.46353 R36 2.88253 0.00007 0.00015 0.00001 0.00016 2.88269 R37 2.06730 0.00007 -0.00000 0.00013 0.00013 2.06744 R38 2.06838 -0.00001 -0.00008 -0.00009 -0.00016 2.06822 R39 2.90314 -0.00001 0.00007 -0.00019 -0.00012 2.90302 R40 2.07139 0.00001 -0.00004 0.00005 0.00000 2.07139 R41 2.92535 -0.00004 -0.00023 0.00069 0.00047 2.92582 R42 2.07252 -0.00001 0.00000 0.00001 0.00002 2.07254 R43 2.88737 -0.00031 -0.00004 0.00040 0.00036 2.88773 R44 2.07900 -0.00000 0.00001 -0.00004 -0.00003 2.07897 R45 2.06341 0.00001 -0.00000 0.00002 0.00002 2.06342 R46 2.06876 -0.00002 -0.00001 -0.00004 -0.00004 2.06872 R47 2.60393 0.00033 -0.00032 -0.00024 -0.00057 2.60336 R48 2.77733 -0.00015 -0.00029 -0.00021 -0.00052 2.77682 R49 2.04567 0.00003 0.00005 0.00000 0.00005 2.04572 A1 1.82602 0.00017 0.00067 0.00029 0.00096 1.82699 A2 1.79843 -0.00071 -0.00059 -0.00122 -0.00182 1.79661 A3 1.97989 0.00019 0.00032 -0.00032 0.00000 1.97990 A4 1.84422 0.00015 -0.00046 0.00046 0.00001 1.84422 A5 1.91902 -0.00015 -0.00112 0.00059 -0.00053 1.91849 A6 2.07509 0.00033 0.00116 0.00019 0.00135 2.07644 A7 1.69749 0.00009 0.00057 -0.00032 0.00025 1.69774 A8 1.79882 0.00052 -0.00012 -0.00035 -0.00047 1.79835 A9 1.99985 -0.00048 0.00003 0.00065 0.00068 2.00054 A10 1.79991 -0.00022 -0.00029 -0.00068 -0.00097 1.79894 A11 2.05044 0.00020 0.00030 0.00090 0.00120 2.05165 A12 2.06507 -0.00004 -0.00039 -0.00038 -0.00076 2.06431 A13 1.81112 -0.00001 0.00021 0.00045 0.00066 1.81178 A14 1.81169 -0.00007 0.00203 -0.00057 0.00147 1.81316 A15 1.89418 0.00009 -0.00076 -0.00015 -0.00091 1.89327 A16 1.77871 -0.00009 -0.00186 -0.00055 -0.00241 1.77629 A17 2.08849 -0.00002 0.00047 0.00019 0.00066 2.08915 A18 2.04779 0.00009 0.00020 0.00053 0.00073 2.04852 A19 2.13768 0.00070 -0.00039 -0.00156 -0.00196 2.13573 A20 2.00005 0.00014 0.00015 -0.00134 -0.00119 1.99886 A21 2.08214 0.00093 0.00137 0.00367 0.00504 2.08718 A22 1.91022 0.00001 -0.00015 0.00050 0.00035 1.91058 A23 1.92110 -0.00001 0.00006 -0.00081 -0.00074 1.92036 A24 1.92786 0.00001 0.00026 0.00037 0.00062 1.92848 A25 1.94335 0.00001 0.00099 0.00059 0.00158 1.94493 A26 1.90044 -0.00000 -0.00011 0.00008 -0.00004 1.90040 A27 1.92951 -0.00010 -0.00027 0.00000 -0.00027 1.92924 A28 2.05108 -0.00015 -0.00045 -0.00038 -0.00082 2.05026 A29 1.94648 -0.00016 0.00025 -0.00022 0.00004 1.94652 A30 1.99500 -0.00009 0.00068 -0.00002 0.00067 1.99568 A31 2.26043 0.00182 -0.00068 0.00019 -0.00044 2.25999 A32 2.18909 -0.00163 -0.00041 0.00068 0.00033 2.18942 A33 1.82676 -0.00020 0.00004 -0.00016 -0.00010 1.82665 A34 1.99900 -0.00009 -0.00132 -0.00039 -0.00177 1.99722 A35 2.09284 0.00011 -0.00227 -0.00080 -0.00316 2.08967 A36 2.08841 0.00003 -0.00195 -0.00165 -0.00369 2.08471 A37 2.13631 -0.00016 -0.00056 -0.00009 -0.00067 2.13564 A38 1.83565 -0.00004 -0.00007 -0.00018 -0.00025 1.83540 A39 1.88999 -0.00044 0.00083 -0.00014 0.00069 1.89069 A40 1.91422 -0.00042 0.00004 0.00030 0.00033 1.91456 A41 1.87112 0.00076 -0.00066 0.00030 -0.00036 1.87076 A42 1.92659 0.00004 -0.00081 0.00085 0.00005 1.92664 A43 1.94741 0.00014 0.00051 -0.00099 -0.00049 1.94693 A44 1.91340 -0.00007 0.00011 -0.00031 -0.00021 1.91319 A45 1.89368 0.00135 -0.00020 0.00010 -0.00010 1.89358 A46 1.83484 0.00008 -0.00002 -0.00009 -0.00011 1.83473 A47 1.91532 -0.00064 -0.00000 0.00020 0.00019 1.91552 A48 2.01912 -0.00111 0.00066 0.00056 0.00123 2.02035 A49 1.87026 -0.00011 -0.00041 -0.00001 -0.00042 1.86985 A50 1.92926 0.00045 -0.00004 -0.00075 -0.00079 1.92847 A51 1.92737 -0.00000 0.00117 -0.00088 0.00029 1.92766 A52 1.85535 -0.00027 0.00018 0.00012 0.00029 1.85564 A53 1.87952 0.00040 -0.00004 0.00031 0.00027 1.87979 A54 1.94817 0.00062 -0.00192 0.00105 -0.00086 1.94731 A55 1.90598 -0.00042 0.00020 -0.00006 0.00014 1.90612 A56 1.94590 -0.00033 0.00050 -0.00058 -0.00008 1.94581 A57 1.95551 -0.00022 0.00046 -0.00031 0.00014 1.95565 A58 1.86428 -0.00033 -0.00001 0.00013 0.00012 1.86440 A59 1.94156 0.00010 0.00007 -0.00040 -0.00033 1.94123 A60 1.77348 0.00049 -0.00059 0.00119 0.00060 1.77408 A61 1.95471 -0.00007 0.00001 -0.00033 -0.00032 1.95440 A62 1.96653 0.00004 0.00002 -0.00015 -0.00013 1.96640 A63 1.77651 0.00001 -0.00008 -0.00014 -0.00022 1.77629 A64 1.97220 0.00010 -0.00040 0.00027 -0.00013 1.97207 A65 1.91977 -0.00010 0.00068 -0.00043 0.00025 1.92001 A66 1.95018 -0.00026 -0.00038 0.00020 -0.00018 1.95000 A67 1.94214 0.00026 0.00031 -0.00001 0.00031 1.94244 A68 1.90119 0.00001 -0.00010 0.00008 -0.00002 1.90117 A69 1.98766 0.00027 -0.00076 -0.00025 -0.00101 1.98665 A70 2.10155 -0.00046 -0.00043 0.00029 -0.00014 2.10141 A71 2.19371 0.00020 0.00118 -0.00007 0.00113 2.19483 A72 2.25679 0.00066 -0.00053 -0.00054 -0.00106 2.25573 A73 1.87075 -0.00029 -0.00002 0.00019 0.00016 1.87091 A74 2.15550 -0.00036 0.00053 0.00038 0.00092 2.15643 A75 2.11616 -0.00006 -0.00037 -0.00026 -0.00062 2.11554 A76 2.17749 0.00007 0.00066 0.00030 0.00098 2.17847 A77 1.98951 -0.00001 -0.00029 -0.00004 -0.00036 1.98915 A78 1.91695 0.00020 0.00006 0.00001 0.00007 1.91702 A79 2.27620 -0.00062 -0.00047 0.00003 -0.00044 2.27577 A80 2.08933 0.00042 0.00043 0.00010 0.00051 2.08984 A81 1.97466 0.00033 -0.00002 0.00015 0.00012 1.97478 A82 2.10596 -0.00018 -0.00011 -0.00010 -0.00020 2.10576 A83 2.20254 -0.00016 0.00013 -0.00005 0.00008 2.20262 D1 -1.83715 0.00031 0.02100 0.00183 0.02283 -1.81432 D2 2.52098 0.00035 0.02148 0.00168 0.02316 2.54414 D3 0.25435 0.00034 0.02024 0.00257 0.02281 0.27716 D4 -3.12109 0.00042 0.00659 -0.00171 0.00488 -3.11621 D5 -1.22942 -0.00025 0.00603 -0.00278 0.00325 -1.22617 D6 1.03027 0.00017 0.00642 -0.00182 0.00459 1.03486 D7 2.70325 0.00009 -0.00492 -0.00154 -0.00646 2.69678 D8 0.79179 0.00012 -0.00527 -0.00155 -0.00683 0.78496 D9 -1.37286 -0.00004 -0.00420 -0.00288 -0.00708 -1.37993 D10 -2.69854 0.00049 -0.01027 -0.00607 -0.01633 -2.71487 D11 -0.85996 0.00039 -0.01044 -0.00693 -0.01737 -0.87733 D12 1.40755 0.00042 -0.01101 -0.00725 -0.01826 1.38929 D13 -2.81187 0.00128 0.00397 0.00032 0.00429 -2.80758 D14 1.63367 0.00075 0.00400 0.00090 0.00490 1.63857 D15 -0.67185 0.00085 0.00455 0.00134 0.00589 -0.66597 D16 0.94898 -0.00009 -0.00277 0.00601 0.00324 0.95222 D17 2.70819 0.00009 -0.00228 0.00538 0.00311 2.71130 D18 -1.27812 0.00013 -0.00243 0.00570 0.00327 -1.27484 D19 -1.34155 0.00012 0.00047 0.00160 0.00206 -1.33949 D20 3.08804 0.00025 0.00174 0.00223 0.00397 3.09201 D21 0.89736 0.00014 0.00072 0.00202 0.00274 0.90010 D22 0.82929 0.00016 -0.00512 0.00560 0.00048 0.82977 D23 2.70765 0.00005 -0.00348 0.00495 0.00146 2.70912 D24 -1.28377 0.00007 -0.00459 0.00531 0.00072 -1.28305 D25 -1.87204 0.00014 0.02949 0.00513 0.03462 -1.83742 D26 2.53323 0.00021 0.02926 0.00499 0.03426 2.56749 D27 0.21694 0.00026 0.03014 0.00483 0.03497 0.25190 D28 2.56428 -0.00031 -0.01379 0.00844 -0.00535 2.55892 D29 0.46085 0.00017 -0.01333 0.00731 -0.00603 0.45482 D30 -1.61543 0.00005 -0.01310 0.00735 -0.00575 -1.62119 D31 -1.14078 0.00010 0.00079 -0.00309 -0.00231 -1.14309 D32 -3.06833 -0.00019 0.00127 -0.00442 -0.00316 -3.07148 D33 1.06225 -0.00009 0.00120 -0.00408 -0.00288 1.05937 D34 -2.50072 0.00048 0.00095 -0.00663 -0.00567 -2.50639 D35 -0.33077 -0.00005 0.00162 -0.00595 -0.00433 -0.33510 D36 1.74426 0.00020 0.00156 -0.00678 -0.00522 1.73904 D37 2.02909 0.00088 -0.00405 0.00844 0.00439 2.03348 D38 -0.08697 0.00029 -0.00251 0.00760 0.00509 -0.08188 D39 -2.17438 0.00061 -0.00316 0.00805 0.00489 -2.16949 D40 0.66306 0.00011 -0.00393 -0.00639 -0.01032 0.65274 D41 -2.50182 0.00022 -0.00396 -0.00747 -0.01143 -2.51325 D42 3.01540 -0.00038 -0.00304 -0.00707 -0.01011 3.00529 D43 -0.14947 -0.00027 -0.00307 -0.00815 -0.01122 -0.16069 D44 0.56315 0.00071 0.01617 -0.00612 0.01005 0.57319 D45 -1.49278 0.00033 0.01592 -0.00644 0.00948 -1.48330 D46 2.63010 0.00061 0.01584 -0.00584 0.00999 2.64009 D47 -2.72428 0.00057 0.00658 0.00127 0.00785 -2.71643 D48 1.50298 0.00019 0.00633 0.00095 0.00728 1.51026 D49 -0.65733 0.00047 0.00625 0.00155 0.00779 -0.64953 D50 -0.14258 0.00014 -0.00912 0.00877 -0.00036 -0.14294 D51 3.01675 -0.00021 -0.00870 0.00672 -0.00199 3.01476 D52 3.12172 0.00039 -0.00104 0.00250 0.00146 3.12318 D53 -0.00213 0.00004 -0.00063 0.00045 -0.00018 -0.00231 D54 -3.02128 -0.00017 0.00839 -0.00598 0.00240 -3.01888 D55 0.12736 -0.00006 0.00759 -0.00494 0.00265 0.13001 D56 0.00416 -0.00009 0.00069 -0.00008 0.00061 0.00478 D57 -3.13038 0.00002 -0.00010 0.00096 0.00086 -3.12952 D58 3.03831 0.00020 -0.00335 -0.00739 -0.01073 3.02758 D59 -0.07856 0.00009 -0.00329 -0.00625 -0.00952 -0.08808 D60 0.37001 0.00009 0.00918 -0.00084 0.00833 0.37833 D61 -2.74686 -0.00001 0.00924 0.00030 0.00953 -2.73733 D62 -3.07842 -0.00037 0.00278 0.00309 0.00586 -3.07257 D63 0.04284 0.00003 0.00229 0.00544 0.00773 0.05056 D64 -0.40883 -0.00025 -0.00981 -0.00319 -0.01298 -0.42181 D65 2.71244 0.00015 -0.01029 -0.00084 -0.01112 2.70132 D66 -3.02654 -0.00023 0.00009 0.00160 0.00169 -3.02484 D67 0.08885 -0.00011 0.00002 0.00038 0.00041 0.08925 D68 3.09423 0.00020 0.00402 0.00545 0.00947 3.10370 D69 -0.05508 -0.00001 0.00395 0.00593 0.00988 -0.04520 D70 0.00281 -0.00007 0.00003 0.00060 0.00063 0.00344 D71 -3.09734 -0.00028 -0.00087 -0.00315 -0.00402 -3.10136 D72 -0.00432 0.00010 -0.00045 -0.00032 -0.00077 -0.00508 D73 3.12976 -0.00001 0.00040 -0.00142 -0.00103 3.12873 D74 0.84674 0.00102 -0.00385 0.00482 0.00097 0.84771 D75 2.90671 0.00107 -0.00409 0.00507 0.00098 2.90768 D76 -1.21686 0.00078 -0.00462 0.00500 0.00038 -1.21647 D77 2.94245 0.00025 -0.00377 0.00560 0.00184 2.94428 D78 -1.28077 0.00031 -0.00401 0.00585 0.00184 -1.27893 D79 0.87885 0.00002 -0.00454 0.00579 0.00125 0.88010 D80 -1.20855 0.00028 -0.00385 0.00512 0.00127 -1.20728 D81 0.85142 0.00034 -0.00409 0.00537 0.00128 0.85269 D82 3.01104 0.00005 -0.00462 0.00530 0.00068 3.01172 D83 0.61168 -0.00019 -0.00001 0.00167 0.00166 0.61333 D84 2.70556 -0.00044 -0.00071 0.00196 0.00125 2.70681 D85 -1.44884 -0.00044 -0.00062 0.00194 0.00132 -1.44753 D86 2.70005 0.00091 0.00011 0.00207 0.00218 2.70222 D87 -1.48925 0.00066 -0.00059 0.00235 0.00177 -1.48748 D88 0.63953 0.00066 -0.00050 0.00233 0.00183 0.64136 D89 -1.45399 0.00030 0.00002 0.00187 0.00189 -1.45210 D90 0.63990 0.00004 -0.00067 0.00216 0.00148 0.64138 D91 2.76868 0.00004 -0.00058 0.00213 0.00155 2.77023 D92 -1.51904 -0.00010 0.00246 -0.00672 -0.00426 -1.52331 D93 0.46527 -0.00031 0.00232 -0.00606 -0.00374 0.46152 D94 2.56829 -0.00001 0.00200 -0.00569 -0.00369 2.56460 D95 2.66146 -0.00029 0.00202 -0.00633 -0.00430 2.65716 D96 -1.63741 -0.00049 0.00189 -0.00567 -0.00378 -1.64119 D97 0.46561 -0.00019 0.00157 -0.00530 -0.00373 0.46189 D98 0.52456 0.00005 0.00278 -0.00659 -0.00381 0.52075 D99 2.50887 -0.00016 0.00264 -0.00593 -0.00329 2.50559 D100 -1.67129 0.00014 0.00232 -0.00555 -0.00323 -1.67452 D101 1.41194 0.00003 -0.00106 0.00279 0.00173 1.41367 D102 -0.69738 0.00003 -0.00036 0.00245 0.00209 -0.69529 D103 -2.82684 0.00002 -0.00018 0.00221 0.00203 -2.82481 D104 -0.63950 0.00018 -0.00131 0.00255 0.00125 -0.63825 D105 -2.74882 0.00019 -0.00060 0.00222 0.00161 -2.74721 D106 1.40491 0.00018 -0.00043 0.00197 0.00155 1.40645 D107 -2.73420 -0.00005 -0.00097 0.00229 0.00132 -2.73288 D108 1.43966 -0.00004 -0.00027 0.00196 0.00169 1.44135 D109 -0.68979 -0.00005 -0.00009 0.00171 0.00162 -0.68817 D110 -0.00032 0.00002 0.00040 -0.00066 -0.00027 -0.00059 D111 3.10494 0.00017 0.00116 0.00263 0.00379 3.10873 D112 -3.12545 -0.00032 0.00080 -0.00256 -0.00177 -3.12721 D113 -0.02018 -0.00016 0.00156 0.00073 0.00229 -0.01789 D114 -0.03062 0.00015 -0.00371 -0.00180 -0.00551 -0.03614 D115 -3.12733 -0.00007 -0.00467 -0.00586 -0.01054 -3.13787 D116 3.11901 0.00036 -0.00364 -0.00230 -0.00593 3.11307 D117 0.02230 0.00014 -0.00460 -0.00637 -0.01096 0.01134 Item Value Threshold Converged? Maximum Force 0.002529 0.002500 NO RMS Force 0.000449 0.001667 YES Maximum Displacement 0.136817 0.010000 NO RMS Displacement 0.025214 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.859111 0.000000 3 P 2.762183 5.228707 0.000000 4 O 1.596142 1.666809 4.086550 0.000000 5 O 1.628217 3.734753 1.655506 2.552615 0.000000 6 O 3.954798 1.598224 6.480739 2.450936 4.904947 7 O 1.579770 4.001845 3.248509 2.484448 2.556543 8 O 3.143625 1.605332 5.614387 2.561763 4.408554 9 O 3.296724 5.353104 1.587236 4.630345 2.552301 10 O 4.060225 6.164962 1.587363 5.089981 2.553782 11 O 8.625085 6.203565 10.837478 7.031411 9.182395 12 O 6.271667 4.312909 8.755478 4.742133 7.153857 13 O 1.496920 3.107954 3.172942 2.586366 2.559839 14 O 3.574447 1.470720 5.325183 2.642716 3.888954 15 O 3.072634 5.883680 1.486956 4.514937 2.551864 16 O 8.958550 8.241372 11.546527 8.275746 10.476048 17 N 4.565560 4.059838 7.220090 4.072250 6.159319 18 N 7.723352 6.008191 10.370003 6.378590 8.873649 19 N 5.760952 4.358735 8.503165 4.660122 7.140437 20 N 6.760570 6.079261 9.390330 6.130195 8.315796 21 N 9.162764 7.803728 11.830372 8.028287 10.466331 22 C 5.322173 2.639075 7.746106 3.830346 6.154681 23 C 7.588500 5.573095 10.135803 6.095189 8.550143 24 C 6.235123 3.847734 8.594711 4.650801 6.952372 25 C 7.700290 5.142983 10.062026 6.133218 8.423121 26 C 8.161232 5.752338 10.710955 6.646886 9.105289 27 C 5.676948 4.798620 8.378907 4.919163 7.204973 28 C 7.020082 5.550286 9.729794 5.844149 8.331515 29 C 7.937919 7.070279 10.584715 7.156775 9.435296 30 C 8.007943 6.777171 10.700135 6.975022 9.393104 31 C 8.978035 7.382706 11.618756 7.689860 10.157917 32 H 2.126264 4.842030 2.768914 3.325311 2.603726 33 H 2.708699 2.155318 4.957804 2.671041 3.966434 34 H 4.556377 6.793955 2.143372 5.565669 3.105680 35 H 2.865123 4.763211 2.139655 4.193644 2.616570 36 H 8.530277 6.126282 10.572937 6.950888 8.925484 37 H 4.113918 3.224830 6.807614 3.531115 5.676384 38 H 4.943682 4.805354 7.442574 4.742604 6.569594 39 H 5.030903 3.523268 7.747993 3.792241 6.310820 40 H 5.495722 2.691466 7.688698 4.077560 6.117739 41 H 5.786350 3.124095 8.328922 4.413946 6.804017 42 H 8.278914 6.379690 10.721685 6.769633 9.126620 43 H 6.154340 3.957212 8.285140 4.566038 6.629804 44 H 7.905470 5.167359 10.215001 6.390072 8.602732 45 H 9.249422 6.828901 11.787753 7.729002 10.174857 46 H 7.963665 5.513432 10.591420 6.533893 9.034684 47 H 9.800303 8.116412 12.393137 8.446712 10.892560 6 7 8 9 10 6 O 0.000000 7 O 4.663802 0.000000 8 O 2.508379 4.161769 0.000000 9 O 6.817961 4.176402 5.464207 0.000000 10 O 7.376569 4.562878 6.815615 2.463185 0.000000 11 O 4.865122 9.174254 7.127622 11.290879 11.332817 12 O 2.724732 6.508023 5.043376 9.341391 9.536277 13 O 4.450004 2.650910 2.732499 2.966775 4.595424 14 O 2.625214 4.962792 2.641402 5.257070 5.969756 15 O 6.957282 2.805839 6.090472 2.658765 2.626999 16 O 7.250270 8.420228 7.612570 11.994710 12.886715 17 N 3.726416 4.437798 3.201043 7.476615 8.611209 18 N 4.474600 7.670302 6.221729 10.936875 11.340111 19 N 3.183700 5.727000 4.142280 8.926457 9.674823 20 N 5.287521 6.375252 5.358625 9.753599 10.756702 21 N 6.396873 8.845721 7.696852 12.407914 12.934633 22 C 1.454346 6.114965 3.389932 7.968198 8.537664 23 C 3.978352 7.749487 6.092365 10.691659 10.954694 24 C 2.416076 6.801860 4.766096 9.028550 9.265161 25 C 3.789373 8.309032 5.884085 10.402781 10.708056 26 C 4.266033 8.571680 6.184773 11.075641 11.514938 27 C 4.004987 5.468177 4.177781 8.734609 9.697629 28 C 4.187900 6.886196 5.468622 10.233781 10.841129 29 C 6.038533 7.504736 6.520756 11.032555 11.889259 30 C 5.500940 7.698989 6.514282 11.213431 11.882429 31 C 5.863923 8.791925 7.511872 12.224214 12.608790 32 H 5.611875 0.990905 4.976965 3.833182 4.080760 33 H 3.352173 3.813623 0.989866 4.659654 6.241684 34 H 7.886555 4.760915 7.486075 3.276305 0.972574 35 H 6.257657 3.880251 4.659225 0.982998 3.308668 36 H 4.943082 9.175158 7.203039 11.018867 10.948154 37 H 3.073170 4.339223 2.231470 6.932304 8.163327 38 H 4.667585 4.705701 3.732841 7.612004 8.916021 39 H 2.259991 5.109463 3.604886 8.220896 8.840223 40 H 2.093931 6.509948 3.591015 7.784575 8.354111 41 H 2.062427 6.538900 3.351382 8.433969 9.247967 42 H 4.789462 8.361561 7.043705 11.383048 11.442242 43 H 2.734836 6.745347 5.165114 8.815323 8.787725 44 H 4.037116 8.686848 5.816596 10.395747 10.852376 45 H 5.352123 9.635439 7.245935 12.157587 12.564018 46 H 4.132854 8.417682 5.674190 10.834962 11.505084 47 H 6.549649 9.638208 8.374028 13.037877 13.302071 11 12 13 14 15 11 O 0.000000 12 O 3.102031 0.000000 13 O 9.262614 6.995752 0.000000 14 O 6.344456 5.119460 3.699878 0.000000 15 O 11.413053 9.039138 3.577648 6.296424 0.000000 16 O 8.874525 6.446039 9.150133 9.621145 11.108753 17 N 7.636996 4.805713 4.564224 5.489634 7.037693 18 N 4.346570 2.336894 8.295815 7.045495 10.415227 19 N 5.670726 2.876735 6.114279 5.663176 8.483356 20 N 7.938943 5.202474 6.873738 7.486747 9.058756 21 N 6.397528 4.554690 9.639937 8.988230 11.650691 22 C 3.745387 2.431010 5.675753 3.112174 8.334890 23 C 2.922679 1.430076 8.226854 6.372938 10.364559 24 C 2.462260 1.433517 6.846762 4.285293 9.108540 25 C 1.419598 2.387365 8.189353 5.411005 10.620752 26 C 2.367708 2.356126 8.601702 6.327003 11.098052 27 C 7.053428 4.236258 5.841880 6.204427 8.188695 28 C 5.386422 2.874085 7.465379 6.765185 9.673752 29 C 7.814141 5.290371 8.171814 8.437237 10.246744 30 C 6.509197 4.185578 8.394689 8.048106 10.500324 31 C 5.180849 3.647415 9.549826 8.439929 11.568750 32 H 10.093982 7.464058 3.011202 5.660373 1.963383 33 H 8.061704 5.936600 1.905287 2.969019 5.426283 34 H 11.738321 9.878253 5.256477 6.697838 2.673204 35 H 10.863623 8.849632 2.160258 4.783744 2.993308 36 H 0.970289 3.574596 9.197916 6.064050 11.244476 37 H 7.259873 4.619318 3.977053 4.600449 6.825104 38 H 8.619444 5.804275 4.743474 6.199101 7.137127 39 H 5.219278 2.290487 5.519518 4.809991 7.825056 40 H 3.962726 3.369383 5.756026 2.606602 8.456885 41 H 4.105912 2.786484 5.927078 3.730895 8.851185 42 H 2.803161 2.075110 9.042717 7.103600 10.933735 43 H 2.570639 2.052807 6.923272 4.173998 8.867959 44 H 2.087185 3.296838 8.228219 5.230174 10.882935 45 H 2.499807 3.299910 9.690284 7.342914 12.173757 46 H 3.313637 2.798367 8.229175 6.164456 10.963423 47 H 5.013653 4.082978 10.434726 9.073139 12.384152 16 17 18 19 20 16 O 0.000000 17 N 4.620335 0.000000 18 N 4.600298 4.799704 0.000000 19 N 4.089253 2.327899 2.487155 0.000000 20 N 2.299714 2.324048 4.090026 2.393984 0.000000 21 N 3.063340 5.457724 2.253938 3.579799 3.766174 22 C 7.557509 4.624054 4.210678 3.547331 5.812456 23 C 6.015791 5.426046 1.449458 3.172502 5.237455 24 C 7.582351 5.400946 3.519601 3.770360 6.160821 25 C 7.971319 6.429460 3.690115 4.568192 6.844995 26 C 6.733900 5.996180 2.529055 3.875077 5.917046 27 C 3.475895 1.383416 3.663857 1.395006 1.294270 28 C 3.597465 3.563831 1.374681 1.378121 2.730824 29 C 1.218915 3.644151 3.607865 2.871180 1.418217 30 C 2.385429 4.098960 2.215260 2.428140 2.421532 31 C 4.271446 5.740866 1.396314 3.550550 4.495261 32 H 9.192887 5.296114 8.626439 6.688186 7.193961 33 H 8.147989 3.582680 7.103106 4.917001 5.855657 34 H 13.136028 9.020999 11.644274 10.048408 11.078529 35 H 11.266171 6.706420 10.344002 8.244148 9.003184 36 H 9.663090 8.057774 5.152100 6.246652 8.583913 37 H 5.440616 1.014723 4.985725 2.538916 3.156787 38 H 4.612407 1.012741 5.625653 3.205301 2.421907 39 H 5.043191 2.518502 2.782404 1.014825 3.260108 40 H 8.603693 5.454462 5.241126 4.605842 6.809247 41 H 6.971286 4.269119 3.968643 3.167803 5.272515 42 H 6.596538 6.355255 2.058785 4.106631 6.054297 43 H 8.435550 6.065007 4.326068 4.595154 6.980499 44 H 8.538520 6.750633 4.531222 5.101571 7.314184 45 H 7.137255 6.950983 3.036058 4.769769 6.625581 46 H 6.244303 5.422492 2.658056 3.453526 5.333805 47 H 5.192542 6.781256 2.159362 4.542143 5.574190 21 22 23 24 25 21 N 0.000000 22 C 6.286164 0.000000 23 C 3.633139 3.411273 0.000000 24 C 5.759549 1.525454 2.353394 0.000000 25 C 5.811477 2.541843 2.377630 1.548275 0.000000 26 C 4.440354 3.224312 1.536211 2.384874 1.528120 27 C 4.086572 4.611583 4.538496 5.073604 5.907361 28 C 2.260475 4.240903 2.554381 4.012696 4.475745 29 C 2.591015 6.349676 4.968587 6.400003 6.863872 30 C 1.384637 5.589095 3.635108 5.359446 5.679524 31 C 1.303643 5.577440 2.529429 4.813897 4.741974 32 H 9.743937 7.056613 8.713653 7.742964 9.260271 33 H 8.485242 4.328059 7.024828 5.684342 6.845631 34 H 13.184421 9.089286 11.290328 9.705144 11.178883 35 H 11.764550 7.396579 10.155318 8.547804 9.888422 36 H 7.271384 3.854291 3.705515 2.677315 1.961728 37 H 5.965477 3.952513 5.367349 4.950421 5.992163 38 H 5.989530 5.568071 6.359677 6.400293 7.390706 39 H 4.314898 2.814759 3.030100 3.074681 4.140361 40 H 7.336898 1.094040 4.318282 2.164891 2.899126 41 H 5.853666 1.094456 3.407822 2.179764 2.722932 42 H 3.926944 4.244071 1.096133 2.938674 2.812334 43 H 6.572978 2.151965 3.099872 1.096742 2.200899 44 H 6.560880 2.610930 3.350651 2.209625 1.100143 45 H 4.595180 4.263967 2.205128 3.347848 2.182381 46 H 4.330677 3.113732 2.170069 2.800620 2.179119 47 H 2.130358 6.124409 2.803229 5.154299 4.856937 26 27 28 29 30 26 C 0.000000 27 C 5.193408 0.000000 28 C 3.425008 2.331442 0.000000 29 C 5.708231 2.377301 2.462813 0.000000 30 C 4.447096 2.720006 1.377639 1.469428 0.000000 31 C 3.403513 4.453461 2.193398 3.580558 2.135613 32 H 9.553033 6.359477 7.833633 8.335579 8.597153 33 H 7.168621 4.752076 6.277495 7.113750 7.250409 34 H 11.954834 10.062897 11.163148 12.169414 12.165146 35 H 10.487494 7.995897 9.581472 10.311323 10.536655 36 H 3.224295 7.611837 6.114183 8.565830 7.305036 37 H 5.747024 2.058796 3.891216 4.403260 4.655714 38 H 6.901109 1.991907 4.317904 3.838830 4.605852 39 H 3.778612 2.092846 2.074638 3.829715 3.300939 40 H 3.909900 5.591838 5.323148 7.400826 6.662296 41 H 2.982977 4.152745 3.850244 5.796293 5.107019 42 H 2.177271 5.438687 3.343059 5.637426 4.231217 43 H 3.292377 5.857095 4.870821 7.252089 6.213470 44 H 2.200271 6.348280 5.159266 7.433170 6.347278 45 H 1.091916 6.045289 4.096811 6.224560 4.893695 46 H 1.094720 4.639183 3.155428 5.221666 4.125179 47 H 3.554633 5.517750 3.222593 4.609714 3.193367 31 32 33 34 35 31 C 0.000000 32 H 9.721237 0.000000 33 H 8.371239 4.498039 0.000000 34 H 12.869293 4.169423 6.942961 0.000000 35 H 11.625434 3.702580 3.795907 4.108313 0.000000 36 H 6.064820 10.057675 8.093040 11.360622 10.651910 37 H 6.077063 5.228885 2.713260 8.661156 6.128686 38 H 6.441596 5.448798 3.905845 9.319829 6.806728 39 H 4.043200 6.092595 4.408974 9.218680 7.592063 40 H 6.586239 7.394723 4.442235 8.972591 7.250439 41 H 5.267608 7.499343 4.336994 9.831081 7.764622 42 H 2.675973 9.295537 7.956814 11.714027 10.910707 43 H 5.575799 7.629695 5.997772 9.186022 8.443583 44 H 5.574523 9.628962 6.767203 11.402139 9.849631 45 H 3.500133 10.615470 8.232643 12.993194 11.571995 46 H 3.551941 9.407576 6.657365 11.997794 10.171613 47 H 1.082550 10.563546 9.260616 13.543118 12.472808 36 37 38 39 40 36 H 0.000000 37 H 7.603238 0.000000 38 H 9.052506 1.703679 0.000000 39 H 5.672115 2.466386 3.514579 0.000000 40 H 3.839307 4.668436 6.348702 3.865974 0.000000 41 H 4.398477 3.597548 5.152464 2.710472 1.788514 42 H 3.586257 6.351537 7.286534 3.935342 5.057957 43 H 2.430612 5.601271 7.070543 3.778297 2.431579 44 H 2.349050 6.186378 7.669438 4.693080 2.629019 45 H 3.442293 6.752166 7.821106 4.783594 4.850686 46 H 4.080356 5.139968 6.261266 3.519904 3.830790 47 H 5.922493 7.071823 7.508333 4.924587 7.065338 41 42 43 44 45 41 H 0.000000 42 H 4.392436 0.000000 43 H 3.071845 3.388599 0.000000 44 H 2.635049 3.875213 2.806357 0.000000 45 H 3.995048 2.432396 4.126714 2.710298 0.000000 46 H 2.512534 3.057058 3.852703 2.447876 1.779389 47 H 5.889680 2.558358 5.823280 5.727104 3.357671 46 47 46 H 0.000000 47 H 3.933560 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.238059 -0.505257 -0.110161 2 15 0 1.192959 1.168437 0.981090 3 15 0 5.933557 -0.290152 -0.673789 4 8 0 1.919722 0.375893 -0.292465 5 8 0 4.437728 0.418324 -0.709231 6 8 0 -0.277580 1.244012 0.359701 7 8 0 3.032695 -1.669929 -1.157557 8 8 0 1.058382 0.018962 2.093604 9 8 0 6.374964 -0.167327 0.845880 10 8 0 6.877522 0.777707 -1.372594 11 8 0 -3.843985 4.384301 -0.683735 12 8 0 -2.619934 1.551352 -0.997902 13 8 0 3.527671 -0.855485 1.316105 14 8 0 1.836369 2.434877 1.362101 15 8 0 5.834355 -1.632373 -1.305959 16 8 0 -4.827131 -4.396934 0.141217 17 7 0 -0.761359 -2.389741 1.029009 18 7 0 -4.428521 0.080014 -0.838984 19 7 0 -2.487221 -1.044607 0.234571 20 7 0 -2.834562 -3.374179 0.663066 21 7 0 -5.809942 -1.698856 -0.925791 22 6 0 -1.230789 2.208196 0.885881 23 6 0 -4.044580 1.476431 -0.898462 24 6 0 -2.122727 2.675350 -0.260078 25 6 0 -3.365385 3.438309 0.260354 26 6 0 -4.405341 2.321007 0.332995 27 6 0 -2.088749 -2.316533 0.646236 28 6 0 -3.763388 -0.986543 -0.282385 29 6 0 -4.156865 -3.378890 0.150396 30 6 0 -4.612156 -2.070197 -0.338736 31 6 0 -5.671831 -0.434532 -1.211967 32 1 0 3.915355 -2.028515 -1.429991 33 1 0 1.942621 -0.391225 2.265946 34 1 0 7.119307 0.502711 -2.273604 35 1 0 5.647038 -0.455959 1.440103 36 1 0 -3.174861 5.077115 -0.800962 37 1 0 -0.373960 -1.596337 1.529103 38 1 0 -0.541950 -3.289328 1.439188 39 1 0 -1.791087 -0.376018 -0.078886 40 1 0 -0.694717 3.056450 1.321789 41 1 0 -1.808946 1.699876 1.663814 42 1 0 -4.501608 1.898856 -1.800788 43 1 0 -1.532275 3.291642 -0.948841 44 1 0 -3.180140 3.909244 1.237195 45 1 0 -5.423603 2.713638 0.297451 46 1 0 -4.285979 1.725400 1.243719 47 1 0 -6.407933 0.195991 -1.694157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2106640 0.0612568 0.0515481 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4086.5883909008 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67070950 A.U. after 12 cycles Convg = 0.3011D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001690424 RMS 0.000333067 Step number 74 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 9.62D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00246 0.00354 0.00451 0.00517 0.00576 Eigenvalues --- 0.00750 0.00861 0.01199 0.01260 0.01360 Eigenvalues --- 0.01614 0.01801 0.02085 0.02314 0.02332 Eigenvalues --- 0.02541 0.02737 0.02778 0.03049 0.03112 Eigenvalues --- 0.03208 0.03346 0.03534 0.03771 0.04352 Eigenvalues --- 0.04595 0.04924 0.05159 0.05214 0.05459 Eigenvalues --- 0.05582 0.05651 0.05919 0.06008 0.06271 Eigenvalues --- 0.06524 0.07072 0.07414 0.07570 0.08098 Eigenvalues --- 0.08570 0.10400 0.11330 0.11729 0.12013 Eigenvalues --- 0.13839 0.14198 0.14361 0.14528 0.15099 Eigenvalues --- 0.15236 0.15601 0.15777 0.15950 0.16003 Eigenvalues --- 0.16060 0.16386 0.16431 0.16716 0.16874 Eigenvalues --- 0.17439 0.17778 0.18163 0.18857 0.19925 Eigenvalues --- 0.20058 0.20966 0.21504 0.22057 0.22468 Eigenvalues --- 0.23023 0.23730 0.24324 0.24490 0.24872 Eigenvalues --- 0.24970 0.25014 0.25281 0.25756 0.26116 Eigenvalues --- 0.26431 0.27652 0.27748 0.28564 0.33150 Eigenvalues --- 0.33906 0.34068 0.34271 0.34316 0.34344 Eigenvalues --- 0.34386 0.34492 0.37368 0.38472 0.39349 Eigenvalues --- 0.40481 0.41722 0.42667 0.44060 0.45405 Eigenvalues --- 0.46528 0.47673 0.51066 0.51397 0.52664 Eigenvalues --- 0.54668 0.55319 0.56440 0.58745 0.60192 Eigenvalues --- 0.61211 0.61377 0.63175 0.64195 0.67087 Eigenvalues --- 0.68584 0.74252 0.74745 0.77024 0.78452 Eigenvalues --- 0.79752 0.81196 0.91463 0.91829 0.94418 Eigenvalues --- 0.96182 0.98127 0.99217 0.99880 1.00296 Eigenvalues --- 1.01871 1.02792 1.19564 1.47691 3.36126 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.41826 0.27064 -1.53422 0.84532 Cosine: 0.697 > 0.500 Length: 1.575 GDIIS step was calculated using 4 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.02255042 RMS(Int)= 0.00009355 Iteration 2 RMS(Cart)= 0.00035515 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002199 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01627 0.00115 -0.00020 0.00132 0.00112 3.01739 R2 3.07688 0.00064 0.00219 -0.00012 0.00207 3.07896 R3 2.98533 -0.00003 0.00024 0.00015 0.00040 2.98573 R4 2.82877 -0.00032 -0.00019 -0.00031 -0.00050 2.82827 R5 3.14981 -0.00147 -0.00365 -0.00103 -0.00467 3.14514 R6 3.02021 -0.00040 -0.00100 -0.00033 -0.00133 3.01888 R7 3.03364 0.00006 0.00069 -0.00012 0.00056 3.03420 R8 2.77926 0.00006 0.00005 0.00007 0.00012 2.77937 R9 3.12845 0.00111 0.00207 0.00076 0.00283 3.13128 R10 2.99944 -0.00031 -0.00115 -0.00008 -0.00123 2.99821 R11 2.99968 0.00036 -0.00033 0.00037 0.00004 2.99972 R12 2.80994 -0.00007 -0.00002 -0.00015 -0.00017 2.80977 R13 2.74832 -0.00099 -0.00220 -0.00106 -0.00325 2.74506 R14 1.87254 -0.00011 0.00004 -0.00042 -0.00038 1.87216 R15 1.87058 -0.00023 -0.00018 -0.00056 -0.00074 1.86983 R16 1.85760 0.00002 0.00016 0.00010 0.00025 1.85785 R17 1.83790 0.00012 0.00007 0.00004 0.00012 1.83801 R18 2.68265 -0.00005 0.00004 0.00001 0.00005 2.68270 R19 1.83358 -0.00001 -0.00004 0.00001 -0.00003 1.83355 R20 2.70245 -0.00012 -0.00035 -0.00017 -0.00052 2.70193 R21 2.70895 0.00032 0.00019 0.00027 0.00046 2.70941 R22 2.30342 0.00002 -0.00048 0.00008 -0.00040 2.30301 R23 2.61428 -0.00169 0.00088 -0.00199 -0.00111 2.61317 R24 1.91755 -0.00033 -0.00016 -0.00023 -0.00039 1.91716 R25 1.91380 -0.00020 -0.00021 -0.00027 -0.00048 1.91332 R26 2.73908 0.00024 0.00032 0.00005 0.00037 2.73945 R27 2.59777 0.00029 0.00017 0.00001 0.00016 2.59793 R28 2.63865 0.00004 -0.00001 -0.00005 -0.00009 2.63856 R29 2.63618 0.00065 0.00111 0.00085 0.00197 2.63815 R30 2.60427 0.00015 0.00079 0.00019 0.00099 2.60526 R31 1.91774 -0.00000 0.00039 0.00000 0.00040 1.91814 R32 2.44582 0.00007 -0.00048 0.00027 -0.00020 2.44561 R33 2.68004 -0.00019 0.00233 -0.00037 0.00195 2.68199 R34 2.61658 -0.00002 0.00032 -0.00001 0.00034 2.61692 R35 2.46353 -0.00015 -0.00008 -0.00001 -0.00008 2.46345 R36 2.88269 -0.00006 0.00026 0.00010 0.00036 2.88305 R37 2.06744 0.00006 0.00016 0.00001 0.00017 2.06760 R38 2.06822 0.00006 0.00006 0.00000 0.00007 2.06829 R39 2.90302 -0.00009 -0.00001 -0.00001 -0.00002 2.90300 R40 2.07139 0.00002 0.00002 0.00001 0.00003 2.07142 R41 2.92582 0.00003 -0.00003 -0.00039 -0.00042 2.92539 R42 2.07254 -0.00001 -0.00004 -0.00001 -0.00005 2.07249 R43 2.88773 -0.00028 0.00014 -0.00012 0.00002 2.88774 R44 2.07897 0.00000 -0.00001 0.00001 -0.00000 2.07897 R45 2.06342 -0.00000 -0.00001 -0.00003 -0.00004 2.06338 R46 2.06872 0.00000 -0.00002 0.00000 -0.00002 2.06870 R47 2.60336 0.00013 -0.00023 -0.00001 -0.00024 2.60312 R48 2.77682 -0.00001 -0.00052 0.00002 -0.00051 2.77631 R49 2.04572 0.00001 0.00006 -0.00001 0.00005 2.04577 A1 1.82699 0.00014 0.00051 0.00054 0.00105 1.82803 A2 1.79661 -0.00056 -0.00190 -0.00109 -0.00299 1.79362 A3 1.97990 0.00015 0.00063 -0.00050 0.00014 1.98003 A4 1.84422 0.00013 0.00013 0.00043 0.00057 1.84479 A5 1.91849 -0.00009 -0.00079 0.00048 -0.00031 1.91818 A6 2.07644 0.00022 0.00131 0.00018 0.00150 2.07794 A7 1.69774 0.00019 -0.00117 0.00098 -0.00018 1.69756 A8 1.79835 0.00047 0.00025 -0.00031 -0.00005 1.79830 A9 2.00054 -0.00053 0.00102 0.00012 0.00114 2.00168 A10 1.79894 -0.00035 -0.00007 -0.00096 -0.00103 1.79791 A11 2.05165 0.00013 0.00055 -0.00022 0.00032 2.05197 A12 2.06431 0.00014 -0.00072 0.00041 -0.00032 2.06399 A13 1.81178 -0.00006 0.00018 -0.00042 -0.00024 1.81154 A14 1.81316 -0.00002 0.00113 -0.00035 0.00078 1.81394 A15 1.89327 0.00007 -0.00082 0.00026 -0.00056 1.89271 A16 1.77629 -0.00006 -0.00187 0.00033 -0.00153 1.77476 A17 2.08915 -0.00002 0.00070 0.00013 0.00082 2.08997 A18 2.04852 0.00007 0.00075 -0.00006 0.00069 2.04920 A19 2.13573 0.00085 0.00043 -0.00195 -0.00153 2.13420 A20 1.99886 0.00028 -0.00097 -0.00069 -0.00166 1.99720 A21 2.08718 0.00065 0.00516 0.00110 0.00627 2.09345 A22 1.91058 -0.00003 0.00052 -0.00003 0.00049 1.91106 A23 1.92036 0.00010 0.00069 -0.00025 0.00044 1.92080 A24 1.92848 -0.00001 0.00008 -0.00010 -0.00001 1.92847 A25 1.94493 -0.00004 0.00081 -0.00041 0.00040 1.94533 A26 1.90040 0.00000 -0.00016 0.00015 -0.00001 1.90039 A27 1.92924 -0.00014 0.00003 0.00009 0.00012 1.92936 A28 2.05026 0.00004 -0.00184 0.00228 0.00046 2.05072 A29 1.94652 -0.00005 -0.00093 0.00091 -0.00000 1.94652 A30 1.99568 -0.00022 -0.00073 0.00037 -0.00034 1.99533 A31 2.25999 0.00045 0.00052 0.00011 0.00082 2.26081 A32 2.18942 -0.00044 -0.00027 -0.00016 -0.00022 2.18920 A33 1.82665 -0.00002 0.00010 -0.00003 0.00015 1.82680 A34 1.99722 -0.00004 -0.00115 -0.00024 -0.00144 1.99578 A35 2.08967 0.00012 -0.00204 -0.00051 -0.00264 2.08703 A36 2.08471 0.00001 -0.00233 -0.00076 -0.00317 2.08154 A37 2.13564 0.00002 -0.00063 0.00014 -0.00050 2.13514 A38 1.83540 0.00003 -0.00014 -0.00006 -0.00020 1.83520 A39 1.89069 -0.00065 -0.00080 0.00054 -0.00026 1.89042 A40 1.91456 -0.00020 0.00066 0.00008 0.00074 1.91530 A41 1.87076 0.00071 0.00042 -0.00022 0.00021 1.87097 A42 1.92664 0.00028 0.00039 0.00004 0.00044 1.92707 A43 1.94693 -0.00005 -0.00030 -0.00027 -0.00057 1.94636 A44 1.91319 -0.00009 -0.00037 -0.00017 -0.00054 1.91265 A45 1.89358 0.00066 -0.00015 0.00016 0.00001 1.89359 A46 1.83473 0.00019 -0.00009 0.00012 0.00004 1.83477 A47 1.91552 -0.00045 0.00004 -0.00023 -0.00019 1.91532 A48 2.02035 -0.00103 0.00040 -0.00053 -0.00013 2.02022 A49 1.86985 0.00025 -0.00002 0.00016 0.00014 1.86998 A50 1.92847 0.00038 -0.00019 0.00031 0.00012 1.92860 A51 1.92766 -0.00053 -0.00079 -0.00015 -0.00094 1.92672 A52 1.85564 -0.00004 -0.00018 -0.00021 -0.00039 1.85525 A53 1.87979 0.00039 0.00005 0.00005 0.00011 1.87989 A54 1.94731 0.00067 0.00039 0.00003 0.00043 1.94774 A55 1.90612 -0.00011 0.00046 0.00016 0.00062 1.90674 A56 1.94581 -0.00038 0.00001 0.00010 0.00012 1.94594 A57 1.95565 -0.00017 0.00014 -0.00018 -0.00004 1.95561 A58 1.86440 -0.00003 0.00010 0.00015 0.00024 1.86464 A59 1.94123 0.00005 0.00006 0.00023 0.00029 1.94151 A60 1.77408 0.00014 -0.00005 -0.00031 -0.00035 1.77373 A61 1.95440 0.00006 -0.00009 0.00005 -0.00004 1.95435 A62 1.96640 -0.00005 -0.00016 0.00003 -0.00013 1.96628 A63 1.77629 0.00004 -0.00028 0.00015 -0.00013 1.77616 A64 1.97207 0.00011 0.00009 -0.00004 0.00005 1.97212 A65 1.92001 -0.00014 0.00013 -0.00027 -0.00014 1.91987 A66 1.95000 -0.00007 -0.00019 0.00016 -0.00003 1.94998 A67 1.94244 0.00004 0.00007 -0.00010 -0.00004 1.94240 A68 1.90117 0.00003 0.00016 0.00010 0.00025 1.90142 A69 1.98665 0.00030 -0.00060 0.00051 -0.00010 1.98656 A70 2.10141 -0.00024 -0.00038 -0.00025 -0.00064 2.10077 A71 2.19483 -0.00006 0.00098 -0.00025 0.00073 2.19556 A72 2.25573 0.00030 -0.00018 -0.00010 -0.00026 2.25547 A73 1.87091 -0.00014 -0.00016 -0.00001 -0.00022 1.87069 A74 2.15643 -0.00015 0.00038 0.00014 0.00054 2.15697 A75 2.11554 -0.00005 -0.00053 0.00002 -0.00051 2.11503 A76 2.17847 -0.00003 0.00078 -0.00015 0.00064 2.17911 A77 1.98915 0.00008 -0.00025 0.00014 -0.00014 1.98902 A78 1.91702 0.00006 0.00017 0.00004 0.00021 1.91724 A79 2.27577 -0.00021 -0.00063 0.00002 -0.00061 2.27516 A80 2.08984 0.00015 0.00058 -0.00001 0.00054 2.09038 A81 1.97478 0.00007 0.00002 0.00007 0.00004 1.97482 A82 2.10576 -0.00004 -0.00003 -0.00001 -0.00002 2.10574 A83 2.20262 -0.00004 0.00001 -0.00006 -0.00002 2.20260 D1 -1.81432 0.00019 0.01732 -0.00201 0.01531 -1.79901 D2 2.54414 0.00021 0.01769 -0.00227 0.01542 2.55956 D3 0.27716 0.00025 0.01704 -0.00135 0.01569 0.29284 D4 -3.11621 0.00023 0.00315 -0.00061 0.00254 -3.11366 D5 -1.22617 -0.00029 0.00130 -0.00144 -0.00015 -1.22632 D6 1.03486 0.00002 0.00251 -0.00059 0.00192 1.03678 D7 2.69678 0.00013 -0.00041 0.00503 0.00462 2.70140 D8 0.78496 0.00015 -0.00029 0.00470 0.00441 0.78937 D9 -1.37993 0.00000 -0.00028 0.00356 0.00327 -1.37666 D10 -2.71487 0.00051 -0.00424 -0.00600 -0.01023 -2.72510 D11 -0.87733 0.00029 -0.00459 -0.00679 -0.01137 -0.88870 D12 1.38929 0.00049 -0.00462 -0.00642 -0.01105 1.37824 D13 -2.80758 0.00130 0.00588 0.01422 0.02010 -2.78747 D14 1.63857 0.00082 0.00595 0.01446 0.02041 1.65898 D15 -0.66597 0.00085 0.00658 0.01495 0.02153 -0.64443 D16 0.95222 -0.00012 -0.00579 0.00787 0.00208 0.95429 D17 2.71130 0.00011 -0.00698 0.00856 0.00158 2.71288 D18 -1.27484 0.00008 -0.00686 0.00768 0.00082 -1.27402 D19 -1.33949 0.00009 0.00135 -0.00251 -0.00116 -1.34065 D20 3.09201 0.00018 0.00294 -0.00261 0.00033 3.09234 D21 0.90010 0.00007 0.00183 -0.00247 -0.00064 0.89945 D22 0.82977 0.00007 0.00046 0.00107 0.00152 0.83129 D23 2.70912 0.00002 0.00112 0.00067 0.00179 2.71091 D24 -1.28305 0.00005 0.00094 0.00100 0.00194 -1.28111 D25 -1.83742 0.00004 0.02687 -0.00371 0.02316 -1.81426 D26 2.56749 0.00013 0.02694 -0.00326 0.02369 2.59118 D27 0.25190 0.00015 0.02710 -0.00368 0.02342 0.27533 D28 2.55892 0.00021 -0.00582 -0.01360 -0.01942 2.53950 D29 0.45482 0.00038 -0.00620 -0.01403 -0.02023 0.43459 D30 -1.62119 0.00019 -0.00637 -0.01375 -0.02012 -1.64131 D31 -1.14309 -0.00002 -0.00392 -0.00177 -0.00569 -1.14877 D32 -3.07148 -0.00009 -0.00398 -0.00140 -0.00538 -3.07686 D33 1.05937 -0.00004 -0.00389 -0.00167 -0.00556 1.05381 D34 -2.50639 0.00080 -0.00120 0.00327 0.00207 -2.50432 D35 -0.33510 0.00006 -0.00085 0.00279 0.00194 -0.33316 D36 1.73904 0.00038 -0.00110 0.00311 0.00201 1.74105 D37 2.03348 0.00060 0.00037 -0.00345 -0.00308 2.03040 D38 -0.08188 0.00012 0.00046 -0.00328 -0.00282 -0.08470 D39 -2.16949 0.00039 0.00051 -0.00331 -0.00280 -2.17229 D40 0.65274 0.00009 -0.00271 -0.00518 -0.00788 0.64486 D41 -2.51325 0.00021 -0.00283 -0.00518 -0.00800 -2.52125 D42 3.00529 -0.00027 -0.00678 -0.00114 -0.00792 2.99737 D43 -0.16069 -0.00015 -0.00690 -0.00114 -0.00805 -0.16874 D44 0.57319 0.00049 -0.00433 -0.00014 -0.00446 0.56874 D45 -1.48330 0.00042 -0.00437 -0.00007 -0.00443 -1.48773 D46 2.64009 0.00045 -0.00437 -0.00024 -0.00461 2.63549 D47 -2.71643 0.00037 0.00439 -0.00094 0.00344 -2.71300 D48 1.51026 0.00030 0.00435 -0.00088 0.00347 1.51373 D49 -0.64953 0.00032 0.00434 -0.00104 0.00329 -0.64624 D50 -0.14294 0.00019 0.00999 0.00055 0.01050 -0.13244 D51 3.01476 -0.00012 0.00554 -0.00083 0.00468 3.01944 D52 3.12318 0.00033 0.00267 0.00124 0.00390 3.12708 D53 -0.00231 0.00002 -0.00178 -0.00014 -0.00192 -0.00423 D54 -3.01888 -0.00004 -0.00489 0.00083 -0.00411 -3.02299 D55 0.13001 0.00003 -0.00553 0.00111 -0.00444 0.12557 D56 0.00478 -0.00009 0.00204 0.00020 0.00224 0.00702 D57 -3.12952 -0.00003 0.00141 0.00048 0.00190 -3.12762 D58 3.02758 0.00028 -0.00507 -0.00162 -0.00668 3.02090 D59 -0.08808 0.00016 -0.00492 -0.00161 -0.00652 -0.09461 D60 0.37833 0.00009 0.00711 0.00167 0.00877 0.38710 D61 -2.73733 -0.00004 0.00726 0.00167 0.00893 -2.72841 D62 -3.07257 -0.00041 -0.00016 -0.00045 -0.00062 -3.07319 D63 0.05056 -0.00005 0.00492 0.00113 0.00605 0.05661 D64 -0.42181 -0.00018 -0.01223 -0.00365 -0.01586 -0.43767 D65 2.70132 0.00018 -0.00714 -0.00207 -0.00919 2.69213 D66 -3.02484 -0.00023 -0.00055 0.00084 0.00028 -3.02456 D67 0.08925 -0.00009 -0.00072 0.00084 0.00013 0.08938 D68 3.10370 0.00010 0.00618 0.00031 0.00648 3.11018 D69 -0.04520 -0.00009 0.00597 0.00044 0.00640 -0.03880 D70 0.00344 -0.00011 0.00018 0.00007 0.00025 0.00369 D71 -3.10136 -0.00026 -0.00357 -0.00139 -0.00496 -3.10632 D72 -0.00508 0.00012 -0.00138 -0.00017 -0.00155 -0.00664 D73 3.12873 0.00005 -0.00071 -0.00047 -0.00120 3.12754 D74 0.84771 0.00066 -0.00136 -0.00039 -0.00176 0.84595 D75 2.90768 0.00069 -0.00186 -0.00073 -0.00259 2.90509 D76 -1.21647 0.00057 -0.00123 -0.00047 -0.00170 -1.21818 D77 2.94428 0.00018 -0.00081 0.00007 -0.00075 2.94353 D78 -1.27893 0.00020 -0.00132 -0.00027 -0.00158 -1.28051 D79 0.88010 0.00009 -0.00069 -0.00001 -0.00070 0.87941 D80 -1.20728 0.00023 -0.00122 -0.00030 -0.00152 -1.20880 D81 0.85269 0.00026 -0.00172 -0.00064 -0.00235 0.85034 D82 3.01172 0.00014 -0.00109 -0.00038 -0.00147 3.01025 D83 0.61333 -0.00015 0.00084 -0.00110 -0.00026 0.61308 D84 2.70681 -0.00016 0.00049 -0.00083 -0.00034 2.70647 D85 -1.44753 -0.00016 0.00085 -0.00093 -0.00008 -1.44761 D86 2.70222 0.00020 0.00083 -0.00112 -0.00030 2.70193 D87 -1.48748 0.00019 0.00048 -0.00086 -0.00038 -1.48786 D88 0.64136 0.00020 0.00084 -0.00096 -0.00012 0.64124 D89 -1.45210 0.00007 0.00094 -0.00105 -0.00011 -1.45221 D90 0.64138 0.00006 0.00060 -0.00079 -0.00019 0.64119 D91 2.77023 0.00007 0.00095 -0.00089 0.00006 2.77029 D92 -1.52331 -0.00018 -0.00004 0.00245 0.00241 -1.52089 D93 0.46152 -0.00022 0.00010 0.00238 0.00248 0.46401 D94 2.56460 -0.00016 -0.00015 0.00226 0.00210 2.56670 D95 2.65716 0.00011 0.00082 0.00275 0.00357 2.66073 D96 -1.64119 0.00008 0.00096 0.00268 0.00364 -1.63756 D97 0.46189 0.00013 0.00071 0.00255 0.00325 0.46514 D98 0.52075 0.00006 -0.00008 0.00245 0.00237 0.52313 D99 2.50559 0.00002 0.00006 0.00238 0.00244 2.50803 D100 -1.67452 0.00008 -0.00019 0.00225 0.00206 -1.67246 D101 1.41367 0.00010 -0.00039 -0.00109 -0.00148 1.41219 D102 -0.69529 -0.00001 -0.00024 -0.00121 -0.00145 -0.69674 D103 -2.82481 -0.00002 -0.00036 -0.00137 -0.00173 -2.82654 D104 -0.63825 0.00024 -0.00056 -0.00081 -0.00136 -0.63961 D105 -2.74721 0.00013 -0.00041 -0.00093 -0.00134 -2.74855 D106 1.40645 0.00012 -0.00053 -0.00109 -0.00162 1.40484 D107 -2.73288 0.00011 -0.00035 -0.00069 -0.00104 -2.73391 D108 1.44135 -0.00001 -0.00020 -0.00081 -0.00101 1.44034 D109 -0.68817 -0.00001 -0.00031 -0.00097 -0.00129 -0.68946 D110 -0.00059 0.00006 0.00106 0.00005 0.00111 0.00052 D111 3.10873 0.00018 0.00432 0.00133 0.00566 3.11439 D112 -3.12721 -0.00024 -0.00304 -0.00123 -0.00429 -3.13151 D113 -0.01789 -0.00012 0.00021 0.00005 0.00026 -0.01764 D114 -0.03614 0.00014 -0.00178 0.00086 -0.00092 -0.03705 D115 -3.13787 -0.00002 -0.00583 -0.00072 -0.00656 3.13876 D116 3.11307 0.00034 -0.00155 0.00072 -0.00083 3.11224 D117 0.01134 0.00018 -0.00560 -0.00087 -0.00647 0.00487 Item Value Threshold Converged? Maximum Force 0.001690 0.002500 YES RMS Force 0.000333 0.001667 YES Maximum Displacement 0.105855 0.010000 NO RMS Displacement 0.022510 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.856245 0.000000 3 P 2.762893 5.221652 0.000000 4 O 1.596734 1.664335 4.089145 0.000000 5 O 1.629315 3.725139 1.657003 2.554987 0.000000 6 O 3.954707 1.597522 6.477214 2.448336 4.899110 7 O 1.579981 4.001575 3.249476 2.482114 2.558142 8 O 3.145915 1.605629 5.613764 2.559978 4.405187 9 O 3.297185 5.347121 1.586587 4.633303 2.552748 10 O 4.062072 6.156339 1.587385 5.094844 2.555772 11 O 8.603195 6.199865 10.796210 7.008558 9.139432 12 O 6.255768 4.306606 8.730902 4.721175 7.126335 13 O 1.496656 3.107901 3.173491 2.586765 2.560269 14 O 3.566987 1.470781 5.308361 2.641593 3.869877 15 O 3.071526 5.877727 1.486866 4.514215 2.552526 16 O 8.978937 8.240631 11.577435 8.276104 10.495974 17 N 4.596025 4.061758 7.257237 4.083576 6.188927 18 N 7.718541 6.003793 10.360785 6.363198 8.859233 19 N 5.771277 4.355751 8.514730 4.655957 7.145503 20 N 6.783324 6.079206 9.422235 6.133168 8.337934 21 N 9.163832 7.800240 11.831335 8.015518 10.460360 22 C 5.320528 2.641777 7.735272 3.824224 6.139701 23 C 7.576864 5.568705 10.114984 6.076274 8.525377 24 C 6.218957 3.842990 8.566081 4.631632 6.920636 25 C 7.688905 5.142700 10.035344 6.117294 8.392555 26 C 8.156325 5.752424 10.694643 6.633222 9.083520 27 C 5.698043 4.798384 8.405898 4.922310 7.223970 28 C 7.023145 5.546935 9.732596 5.833668 8.327889 29 C 7.955260 7.069470 10.609732 7.155423 9.450704 30 C 8.014361 6.774268 10.708988 6.965964 9.394307 31 C 8.972879 7.378267 11.609611 7.673478 10.143256 32 H 2.126651 4.840778 2.771224 3.324441 2.607401 33 H 2.712298 2.155607 4.959474 2.670960 3.965769 34 H 4.549967 6.773502 2.143706 5.557381 3.097330 35 H 2.865522 4.759619 2.139155 4.196534 2.617206 36 H 8.506896 6.123958 10.527399 6.929657 8.879610 37 H 4.142388 3.225744 6.839115 3.541027 5.700659 38 H 4.983654 4.807671 7.494228 4.759184 6.610830 39 H 5.033278 3.520316 7.749752 3.783801 6.308101 40 H 5.490468 2.693120 7.671596 4.071231 6.097134 41 H 5.800733 3.136427 8.335526 4.418880 6.804423 42 H 8.259961 6.373514 10.691200 6.746204 9.093852 43 H 6.124861 3.946385 8.240067 4.538498 6.583491 44 H 7.900812 5.171627 10.194285 6.380178 8.577287 45 H 9.243765 6.829212 11.769438 7.714555 10.151073 46 H 7.967981 5.516159 10.586873 6.526181 9.022855 47 H 9.790596 8.111349 12.376716 8.427497 10.871523 6 7 8 9 10 6 O 0.000000 7 O 4.667543 0.000000 8 O 2.507034 4.170251 0.000000 9 O 6.814015 4.177267 5.462265 0.000000 10 O 7.371707 4.564885 6.812594 2.461161 0.000000 11 O 4.863982 9.150209 7.141160 11.260956 11.278310 12 O 2.721950 6.493211 5.049319 9.322087 9.506071 13 O 4.450423 2.652034 2.735458 2.967506 4.596059 14 O 2.624913 4.956487 2.641463 5.243316 5.949285 15 O 6.955367 2.805003 6.093226 2.658756 2.627490 16 O 7.241515 8.456106 7.618863 12.021511 12.915355 17 N 3.720217 4.486703 3.201342 7.506168 8.646649 18 N 4.467237 7.670216 6.230778 10.931219 11.324982 19 N 3.173773 5.748757 4.147525 8.935994 9.682982 20 N 5.279023 6.414534 5.363624 9.780504 10.786426 21 N 6.388468 8.853544 7.706377 12.411276 12.930372 22 C 1.452624 6.116512 3.403421 7.961450 8.519959 23 C 3.973409 7.739682 6.103019 10.677035 10.926184 24 C 2.414628 6.786757 4.775001 9.006628 9.228438 25 C 3.787493 8.298466 5.901709 10.385238 10.669407 26 C 4.260918 8.569684 6.203812 11.067134 11.487559 27 C 3.996671 5.504837 4.182044 8.756776 9.722257 28 C 4.178994 6.897183 5.476900 10.237585 10.839491 29 C 6.029898 7.535988 6.527907 11.054572 11.911477 30 C 5.491747 7.714653 6.522674 11.222649 11.887125 31 C 5.856322 8.791098 7.521593 12.219279 12.593320 32 H 5.614981 0.990706 4.984181 3.834361 4.084500 33 H 3.351048 3.822591 0.989472 4.659849 6.241291 34 H 7.868231 4.755317 7.475996 3.280109 0.972636 35 H 6.255401 3.881068 4.658536 0.983133 3.307417 36 H 4.946054 9.148949 7.216208 10.984874 10.888597 37 H 3.063535 4.382499 2.233730 6.958565 8.191495 38 H 4.660846 4.769200 3.730596 7.653456 8.965878 39 H 2.253527 5.119180 3.609303 8.222070 8.839580 40 H 2.093030 6.507203 3.601860 7.772270 8.328991 41 H 2.061123 6.558003 3.379503 8.444738 9.245941 42 H 4.786119 8.341760 7.051855 11.360163 11.403867 43 H 2.734988 6.714865 5.165767 8.778050 8.734878 44 H 4.036331 8.683737 5.840184 10.384643 10.817935 45 H 5.347188 9.632162 7.266205 12.148298 12.533240 46 H 4.125650 8.427430 5.697220 10.837054 11.489384 47 H 6.542776 9.630946 8.384086 13.027330 13.278163 11 12 13 14 15 11 O 0.000000 12 O 3.100209 0.000000 13 O 9.256342 6.988651 0.000000 14 O 6.337443 5.111217 3.697669 0.000000 15 O 11.373504 9.016115 3.577448 6.281284 0.000000 16 O 8.874486 6.446425 9.170162 9.618575 11.150575 17 N 7.638515 4.806576 4.587854 5.490184 7.084305 18 N 4.346005 2.336840 8.298614 7.038869 10.410115 19 N 5.670158 2.877456 6.125574 5.657935 8.501767 20 N 7.940529 5.203216 6.894520 7.485220 9.100973 21 N 6.398048 4.553946 9.647592 8.982958 11.657259 22 C 3.746484 2.430570 5.682181 3.111337 8.327569 23 C 2.921755 1.429800 8.225617 6.365957 10.346492 24 C 2.462054 1.433758 6.841342 4.277285 9.082283 25 C 1.419623 2.387019 8.192179 5.406516 10.597616 26 C 2.367946 2.355937 8.610078 6.323018 11.086417 27 C 7.054649 4.237248 5.860562 6.202515 8.224578 28 C 5.386905 2.873862 7.473290 6.759983 9.682133 29 C 7.814659 5.290600 8.189803 8.434726 10.281182 30 C 6.509852 4.184873 8.405459 8.043541 10.515878 31 C 5.180801 3.646612 9.553062 8.433473 11.563775 32 H 10.065911 7.447794 3.011453 5.652212 1.963637 33 H 8.071281 5.939314 1.909649 2.968866 5.430874 34 H 11.659835 9.829383 5.253807 6.664795 2.677103 35 H 10.844593 8.835871 2.160955 4.774671 2.992719 36 H 0.970273 3.575955 9.189795 6.057946 11.200359 37 H 7.260666 4.617992 4.002509 4.599594 6.864985 38 H 8.620065 5.804873 4.774434 6.199863 7.201906 39 H 5.220534 2.291719 5.523712 4.806015 7.830726 40 H 3.966165 3.369385 5.759559 2.604766 8.443404 41 H 4.105334 2.786125 5.951000 3.737819 8.863152 42 H 2.802192 2.074745 9.034985 7.095393 10.904240 43 H 2.571115 2.053073 6.904786 4.160303 8.823737 44 H 2.087405 3.297068 8.238962 5.229441 10.866993 45 H 2.500591 3.299634 9.699300 7.339184 12.160220 46 H 3.314026 2.798149 8.246365 6.162417 10.965390 47 H 5.013238 4.081921 10.435050 9.065956 12.370985 16 17 18 19 20 16 O 0.000000 17 N 4.619957 0.000000 18 N 4.600175 4.799713 0.000000 19 N 4.090307 2.328210 2.487552 0.000000 20 N 2.300127 2.323015 4.090704 2.395273 0.000000 21 N 3.063102 5.457110 2.253894 3.580704 3.766797 22 C 7.553167 4.623432 4.206945 3.542130 5.809871 23 C 6.016087 5.427174 1.449656 3.173119 5.238895 24 C 7.581998 5.401777 3.519232 3.769281 6.161362 25 C 7.972126 6.432847 3.690081 4.568294 6.848102 26 C 6.734827 5.999688 2.529110 3.875440 5.920747 27 C 3.476043 1.382828 3.664342 1.396049 1.294162 28 C 3.597458 3.563410 1.374767 1.378643 2.731408 29 C 1.218702 3.643999 3.607735 2.872491 1.419248 30 C 2.385398 4.098079 2.215051 2.428844 2.422057 31 C 4.271240 5.740464 1.396267 3.551177 4.495886 32 H 9.234266 5.346811 8.626413 6.711122 7.237506 33 H 8.159120 3.589861 7.111525 4.924632 5.865901 34 H 13.159773 9.052934 11.613224 10.046603 11.103736 35 H 11.290981 6.732888 10.342589 8.254442 9.027943 36 H 9.664755 8.061167 5.153591 6.248051 8.587101 37 H 5.441330 1.014515 4.985021 2.537025 3.157412 38 H 4.612509 1.012487 5.625420 3.205140 2.421076 39 H 5.042348 2.518188 2.782247 1.015036 3.259199 40 H 8.598883 5.452159 5.238253 4.600042 6.805821 41 H 6.967301 4.273508 3.963649 3.163884 5.272671 42 H 6.596319 6.355360 2.059070 4.107281 6.054685 43 H 8.435270 6.063575 4.326687 4.593714 6.979727 44 H 8.540136 6.756203 4.531377 5.102205 7.319021 45 H 7.138250 6.954557 3.036272 4.770243 6.629598 46 H 6.245607 5.427167 2.657834 3.453532 5.338755 47 H 5.192375 6.780874 2.159330 4.542703 5.574831 21 22 23 24 25 21 N 0.000000 22 C 6.282877 0.000000 23 C 3.633397 3.409242 0.000000 24 C 5.759478 1.525645 2.353466 0.000000 25 C 5.813151 2.542182 2.377505 1.548051 0.000000 26 C 4.442920 3.221893 1.536202 2.384361 1.528129 27 C 4.086804 4.609064 4.539831 5.074057 5.910038 28 C 2.260690 4.237401 2.555129 4.012522 4.477496 29 C 2.590568 6.346200 4.969108 6.399995 6.865657 30 C 1.384817 5.585616 3.635519 5.359211 5.681583 31 C 1.303601 5.574132 2.529419 4.813687 4.742742 32 H 9.753332 7.056704 8.702518 7.725549 9.247031 33 H 8.495764 4.339686 7.033244 5.689714 6.860566 34 H 13.166757 9.055850 11.242878 9.649028 11.119566 35 H 11.770753 7.395464 10.147031 8.533160 9.880266 36 H 7.273320 3.858005 3.706866 2.679673 1.961732 37 H 5.965736 3.950621 5.367450 4.949328 5.995073 38 H 5.989151 5.565769 6.360301 6.400166 7.392766 39 H 4.313563 2.814768 3.031314 3.076195 4.143589 40 H 7.334415 1.094129 4.317421 2.165441 2.900725 41 H 5.850096 1.094491 3.404408 2.179556 2.722003 42 H 3.925985 4.243309 1.096151 2.939557 2.812354 43 H 6.573139 2.152569 3.100984 1.096715 2.200768 44 H 6.563585 2.612113 3.350686 2.209394 1.100142 45 H 4.598401 4.261797 2.205140 3.347588 2.182353 46 H 4.334393 3.109335 2.169950 2.799195 2.179093 47 H 2.130329 6.121354 2.802840 5.154034 4.857128 26 27 28 29 30 26 C 0.000000 27 C 5.196455 0.000000 28 C 3.427565 2.331674 0.000000 29 C 5.710403 2.377798 2.462858 0.000000 30 C 4.450123 2.719956 1.377514 1.469160 0.000000 31 C 3.404959 4.453775 2.193551 3.580200 2.135565 32 H 9.549561 6.398612 7.845788 8.370962 8.615072 33 H 7.186454 4.761091 6.286731 7.125039 7.260787 34 H 11.908490 10.081512 11.149000 12.184957 12.158873 35 H 10.487063 8.016591 9.587584 10.332377 10.547360 36 H 3.224610 7.614847 6.116421 8.568025 7.307196 37 H 5.750603 2.058376 3.890690 4.404286 4.655817 38 H 6.903269 1.991193 4.317397 3.839096 4.605251 39 H 3.781841 2.092408 2.073418 3.828800 3.299142 40 H 3.908661 5.588228 5.319971 7.397043 6.659166 41 H 2.978576 4.153375 3.847512 5.793958 5.104393 42 H 2.177365 5.439216 3.342924 5.637011 4.230391 43 H 3.292644 5.856143 4.870299 7.251631 6.212811 44 H 2.200188 6.352499 5.162075 7.436246 6.350725 45 H 1.091893 6.048446 4.099589 6.226926 4.897258 46 H 1.094711 4.643093 3.158852 5.224803 4.129626 47 H 3.555355 5.518088 3.222746 4.609357 3.193364 31 32 33 34 35 31 C 0.000000 32 H 9.720705 0.000000 33 H 8.380612 4.505901 0.000000 34 H 12.837654 4.168695 6.937745 0.000000 35 H 11.624901 3.702979 3.796829 4.110501 0.000000 36 H 6.066359 10.026625 8.101595 11.276291 10.629488 37 H 6.076806 5.272974 2.724155 8.684455 6.153751 38 H 6.441221 5.516727 3.912686 9.369923 6.843240 39 H 4.042283 6.102562 4.413476 9.206023 7.594600 40 H 6.584023 7.389925 4.451346 8.931582 7.244831 41 H 5.263148 7.517744 4.364576 9.814933 7.781181 42 H 2.675169 9.273529 7.961604 11.654398 10.894961 43 H 5.576420 7.595822 5.993267 9.111722 8.414351 44 H 5.575804 9.623279 6.789089 11.347907 9.848696 45 H 3.502120 10.610515 8.251977 12.942344 11.571661 46 H 3.553921 9.416794 6.680885 11.965606 10.181060 47 H 1.082575 10.555754 9.269566 13.500911 12.467902 36 37 38 39 40 36 H 0.000000 37 H 7.605301 0.000000 38 H 9.054935 1.703105 0.000000 39 H 5.675701 2.464259 3.514036 0.000000 40 H 3.844972 4.664636 6.344387 3.865219 0.000000 41 H 4.399876 3.603065 5.154405 2.714176 1.788274 42 H 3.588114 6.350468 7.286486 3.935586 5.058737 43 H 2.434362 5.596856 7.068543 3.778021 2.432508 44 H 2.347357 6.192167 7.673257 4.697898 2.631026 45 H 3.442197 6.756173 7.823372 4.786577 4.849939 46 H 4.080320 5.145432 6.264121 3.523867 3.827049 47 H 5.923554 7.071492 7.507976 4.923773 7.063680 41 42 43 44 45 41 H 0.000000 42 H 4.389797 0.000000 43 H 3.071981 3.391142 0.000000 44 H 2.635497 3.875167 2.805445 0.000000 45 H 3.990374 2.432502 4.127573 2.709796 0.000000 46 H 2.506105 3.057055 3.851661 2.448071 1.779523 47 H 5.884866 2.557265 5.824302 5.727534 3.358963 46 47 46 H 0.000000 47 H 3.934702 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.237403 -0.519061 -0.115844 2 15 0 1.196333 1.136899 1.002175 3 15 0 5.931014 -0.280787 -0.682645 4 8 0 1.911626 0.355285 -0.281354 5 8 0 4.430839 0.422602 -0.702060 6 8 0 -0.277438 1.221125 0.391453 7 8 0 3.034615 -1.666212 -1.183206 8 8 0 1.065016 -0.022845 2.104805 9 8 0 6.375768 -0.181395 0.837083 10 8 0 6.869972 0.802701 -1.363970 11 8 0 -3.797782 4.399884 -0.686042 12 8 0 -2.598724 1.557120 -0.989761 13 8 0 3.532311 -0.890757 1.303610 14 8 0 1.844734 2.398167 1.392017 15 8 0 5.834843 -1.612153 -1.337615 16 8 0 -4.869151 -4.372194 0.125946 17 7 0 -0.790352 -2.405605 1.042425 18 7 0 -4.421418 0.101825 -0.845803 19 7 0 -2.499001 -1.040657 0.243676 20 7 0 -2.868499 -3.370467 0.659350 21 7 0 -5.815902 -1.665727 -0.951686 22 6 0 -1.222195 2.195679 0.908943 23 6 0 -4.024467 1.494946 -0.901906 24 6 0 -2.097022 2.675083 -0.245372 25 6 0 -3.336902 3.450095 0.263074 26 6 0 -4.387670 2.342396 0.326845 27 6 0 -2.114089 -2.318961 0.652006 28 6 0 -3.768980 -0.972249 -0.288422 29 6 0 -4.188425 -3.361400 0.137834 30 6 0 -4.625989 -2.048613 -0.355682 31 6 0 -5.664931 -0.401748 -1.232651 32 1 0 3.917685 -2.018205 -1.462109 33 1 0 1.948826 -0.436188 2.269374 34 1 0 7.094303 0.555187 -2.277443 35 1 0 5.651020 -0.484255 1.428324 36 1 0 -3.123243 5.088962 -0.793741 37 1 0 -0.396790 -1.615460 1.542447 38 1 0 -0.583253 -3.306134 1.456294 39 1 0 -1.793766 -0.381052 -0.069157 40 1 0 -0.680247 3.036652 1.351860 41 1 0 -1.814812 1.693964 1.680304 42 1 0 -4.470180 1.921655 -1.807889 43 1 0 -1.493097 3.285930 -0.927226 44 1 0 -3.156198 3.919698 1.241405 45 1 0 -5.401915 2.744414 0.283045 46 1 0 -4.281079 1.745374 1.238215 47 1 0 -6.391319 0.236099 -1.719969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2106571 0.0612193 0.0516017 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4086.7140307527 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67076317 A.U. after 12 cycles Convg = 0.2750D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001292840 RMS 0.000281242 Step number 75 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 8.42D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00310 0.00392 0.00458 0.00504 0.00547 Eigenvalues --- 0.00667 0.00742 0.01166 0.01243 0.01336 Eigenvalues --- 0.01647 0.01763 0.02074 0.02305 0.02333 Eigenvalues --- 0.02495 0.02735 0.02803 0.03041 0.03101 Eigenvalues --- 0.03210 0.03513 0.03533 0.03758 0.04328 Eigenvalues --- 0.04585 0.04930 0.05113 0.05231 0.05458 Eigenvalues --- 0.05580 0.05661 0.05909 0.06014 0.06343 Eigenvalues --- 0.06524 0.07031 0.07397 0.07553 0.08093 Eigenvalues --- 0.08566 0.10356 0.11328 0.11726 0.12009 Eigenvalues --- 0.13807 0.14074 0.14363 0.14529 0.15093 Eigenvalues --- 0.15260 0.15619 0.15735 0.15947 0.16002 Eigenvalues --- 0.16056 0.16398 0.16441 0.16720 0.16911 Eigenvalues --- 0.17423 0.17770 0.18158 0.18862 0.19943 Eigenvalues --- 0.20005 0.20965 0.21452 0.22029 0.22182 Eigenvalues --- 0.23048 0.23656 0.24275 0.24485 0.24890 Eigenvalues --- 0.24974 0.25026 0.25270 0.25749 0.26132 Eigenvalues --- 0.26416 0.27650 0.27742 0.28549 0.32649 Eigenvalues --- 0.33905 0.34068 0.34272 0.34315 0.34356 Eigenvalues --- 0.34387 0.34492 0.37401 0.38355 0.39434 Eigenvalues --- 0.40441 0.41740 0.43159 0.44093 0.45334 Eigenvalues --- 0.46415 0.47616 0.51058 0.51306 0.52913 Eigenvalues --- 0.54833 0.55333 0.56476 0.58742 0.59251 Eigenvalues --- 0.61167 0.61380 0.61934 0.64137 0.65189 Eigenvalues --- 0.67577 0.73446 0.74656 0.77014 0.78297 Eigenvalues --- 0.80029 0.81094 0.86239 0.91519 0.93332 Eigenvalues --- 0.95898 0.98037 0.99564 0.99763 1.00296 Eigenvalues --- 1.01736 1.02780 1.19573 1.44592 3.19814 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.26885 -1.31906 -1.25099 2.25996 -0.95875 Cosine: 0.672 > 0.500 Length: 2.079 GDIIS step was calculated using 5 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.01607584 RMS(Int)= 0.00004844 Iteration 2 RMS(Cart)= 0.00014342 RMS(Int)= 0.00002632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002632 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01739 0.00109 0.00294 0.00069 0.00363 3.02102 R2 3.07896 -0.00005 -0.00016 0.00028 0.00012 3.07908 R3 2.98573 -0.00021 0.00052 -0.00025 0.00027 2.98600 R4 2.82827 -0.00026 -0.00049 -0.00028 -0.00077 2.82750 R5 3.14514 -0.00029 -0.00240 -0.00047 -0.00287 3.14226 R6 3.01888 -0.00010 -0.00077 -0.00001 -0.00079 3.01809 R7 3.03420 -0.00010 -0.00016 -0.00015 -0.00031 3.03389 R8 2.77937 0.00006 0.00011 0.00003 0.00014 2.77951 R9 3.13128 0.00053 0.00245 -0.00029 0.00216 3.13345 R10 2.99821 0.00007 -0.00047 0.00005 -0.00042 2.99779 R11 2.99972 0.00033 0.00065 0.00006 0.00071 3.00043 R12 2.80977 -0.00003 -0.00039 0.00010 -0.00028 2.80949 R13 2.74506 -0.00038 -0.00323 -0.00038 -0.00362 2.74144 R14 1.87216 -0.00001 -0.00100 0.00025 -0.00075 1.87142 R15 1.86983 -0.00014 -0.00071 -0.00016 -0.00087 1.86896 R16 1.85785 -0.00012 0.00016 -0.00037 -0.00021 1.85764 R17 1.83801 0.00007 0.00013 -0.00000 0.00013 1.83814 R18 2.68270 -0.00007 -0.00005 -0.00007 -0.00012 2.68258 R19 1.83355 -0.00001 -0.00000 -0.00004 -0.00004 1.83351 R20 2.70193 0.00006 -0.00053 -0.00028 -0.00082 2.70111 R21 2.70941 0.00031 0.00066 0.00001 0.00068 2.71009 R22 2.30301 0.00019 0.00004 0.00014 0.00018 2.30319 R23 2.61317 -0.00129 -0.00321 -0.00083 -0.00404 2.60912 R24 1.91716 -0.00016 -0.00040 -0.00013 -0.00053 1.91662 R25 1.91332 0.00002 -0.00046 -0.00001 -0.00046 1.91286 R26 2.73945 0.00020 0.00044 0.00019 0.00064 2.74009 R27 2.59793 0.00019 -0.00001 0.00010 0.00012 2.59806 R28 2.63856 0.00001 -0.00009 -0.00001 -0.00007 2.63849 R29 2.63815 0.00033 0.00147 -0.00008 0.00138 2.63953 R30 2.60526 -0.00005 0.00018 -0.00015 0.00002 2.60528 R31 1.91814 -0.00009 -0.00004 -0.00016 -0.00020 1.91794 R32 2.44561 0.00015 0.00042 0.00019 0.00060 2.44621 R33 2.68199 -0.00071 0.00005 -0.00060 -0.00054 2.68145 R34 2.61692 -0.00014 0.00010 -0.00008 -0.00001 2.61692 R35 2.46345 -0.00008 0.00000 0.00006 0.00005 2.46350 R36 2.88305 0.00002 0.00019 0.00010 0.00029 2.88334 R37 2.06760 0.00002 0.00013 -0.00001 0.00013 2.06773 R38 2.06829 0.00002 0.00005 0.00011 0.00016 2.06845 R39 2.90300 -0.00008 -0.00010 0.00021 0.00011 2.90312 R40 2.07142 0.00001 0.00006 0.00000 0.00006 2.07149 R41 2.92539 0.00008 -0.00022 0.00025 0.00003 2.92542 R42 2.07249 -0.00001 -0.00003 -0.00001 -0.00004 2.07245 R43 2.88774 -0.00028 0.00005 -0.00013 -0.00008 2.88766 R44 2.07897 -0.00000 -0.00000 -0.00000 -0.00001 2.07896 R45 2.06338 0.00001 -0.00004 0.00002 -0.00002 2.06335 R46 2.06870 -0.00001 -0.00001 0.00001 -0.00001 2.06870 R47 2.60312 0.00013 -0.00002 -0.00003 -0.00006 2.60307 R48 2.77631 0.00004 -0.00017 0.00014 -0.00000 2.77630 R49 2.04577 -0.00001 -0.00001 -0.00001 -0.00002 2.04575 A1 1.82803 0.00006 0.00068 -0.00057 0.00011 1.82814 A2 1.79362 -0.00031 -0.00239 0.00003 -0.00237 1.79125 A3 1.98003 0.00009 -0.00055 0.00016 -0.00038 1.97965 A4 1.84479 0.00006 0.00098 0.00004 0.00101 1.84580 A5 1.91818 -0.00007 0.00093 -0.00000 0.00092 1.91910 A6 2.07794 0.00015 0.00038 0.00023 0.00060 2.07854 A7 1.69756 0.00047 0.00026 0.00139 0.00165 1.69921 A8 1.79830 0.00041 -0.00029 -0.00049 -0.00078 1.79752 A9 2.00168 -0.00062 0.00085 -0.00027 0.00057 2.00224 A10 1.79791 -0.00042 -0.00128 -0.00047 -0.00176 1.79615 A11 2.05197 0.00003 0.00008 -0.00035 -0.00027 2.05170 A12 2.06399 0.00022 0.00024 0.00033 0.00057 2.06456 A13 1.81154 -0.00001 -0.00043 0.00043 -0.00000 1.81153 A14 1.81394 -0.00003 -0.00105 0.00045 -0.00059 1.81335 A15 1.89271 0.00006 0.00024 -0.00021 0.00004 1.89274 A16 1.77476 -0.00004 0.00026 -0.00091 -0.00066 1.77411 A17 2.08997 -0.00006 0.00034 -0.00008 0.00026 2.09024 A18 2.04920 0.00006 0.00035 0.00040 0.00075 2.04996 A19 2.13420 0.00103 -0.00246 0.00135 -0.00111 2.13309 A20 1.99720 0.00026 -0.00181 0.00024 -0.00157 1.99563 A21 2.09345 0.00001 0.00437 0.00058 0.00495 2.09839 A22 1.91106 -0.00011 0.00044 -0.00095 -0.00051 1.91056 A23 1.92080 0.00012 -0.00020 0.00068 0.00048 1.92128 A24 1.92847 0.00003 -0.00012 0.00046 0.00034 1.92881 A25 1.94533 -0.00001 -0.00045 0.00027 -0.00018 1.94515 A26 1.90039 -0.00001 0.00019 -0.00022 -0.00003 1.90036 A27 1.92936 -0.00016 0.00027 0.00002 0.00029 1.92965 A28 2.05072 0.00009 0.00208 0.00151 0.00356 2.05428 A29 1.94652 0.00003 0.00050 0.00116 0.00164 1.94815 A30 1.99533 -0.00022 -0.00024 0.00079 0.00052 1.99585 A31 2.26081 0.00039 0.00107 -0.00038 0.00047 2.26128 A32 2.18920 -0.00036 0.00032 0.00033 0.00042 2.18962 A33 1.82680 -0.00005 0.00005 0.00012 0.00009 1.82689 A34 1.99578 0.00002 -0.00042 0.00047 0.00013 1.99591 A35 2.08703 0.00007 -0.00090 0.00068 -0.00010 2.08693 A36 2.08154 0.00006 -0.00174 0.00050 -0.00112 2.08042 A37 2.13514 0.00012 0.00009 0.00015 0.00025 2.13539 A38 1.83520 0.00002 -0.00016 0.00020 0.00004 1.83524 A39 1.89042 -0.00019 -0.00020 0.00095 0.00075 1.89117 A40 1.91530 -0.00036 0.00051 0.00031 0.00082 1.91611 A41 1.87097 0.00050 0.00037 -0.00047 -0.00011 1.87086 A42 1.92707 0.00017 0.00090 -0.00023 0.00067 1.92774 A43 1.94636 -0.00009 -0.00102 -0.00025 -0.00127 1.94509 A44 1.91265 -0.00003 -0.00055 -0.00028 -0.00083 1.91182 A45 1.89359 0.00069 0.00025 -0.00031 -0.00006 1.89353 A46 1.83477 0.00020 0.00010 0.00026 0.00036 1.83513 A47 1.91532 -0.00045 -0.00022 -0.00012 -0.00035 1.91498 A48 2.02022 -0.00104 -0.00066 -0.00005 -0.00070 2.01951 A49 1.86998 0.00023 0.00040 -0.00000 0.00039 1.87038 A50 1.92860 0.00037 0.00012 0.00020 0.00032 1.92892 A51 1.92672 -0.00036 -0.00144 -0.00006 -0.00149 1.92523 A52 1.85525 -0.00008 -0.00043 0.00024 -0.00019 1.85506 A53 1.87989 0.00035 0.00020 -0.00025 -0.00005 1.87984 A54 1.94774 0.00056 0.00151 -0.00012 0.00139 1.94913 A55 1.90674 -0.00015 0.00033 0.00055 0.00087 1.90761 A56 1.94594 -0.00033 -0.00026 -0.00039 -0.00066 1.94528 A57 1.95561 -0.00017 -0.00047 0.00010 -0.00037 1.95524 A58 1.86464 -0.00011 0.00027 -0.00012 0.00015 1.86479 A59 1.94151 0.00006 0.00018 0.00002 0.00020 1.94171 A60 1.77373 0.00023 0.00020 0.00027 0.00047 1.77419 A61 1.95435 0.00003 -0.00007 -0.00003 -0.00010 1.95425 A62 1.96628 -0.00003 -0.00010 -0.00023 -0.00033 1.96595 A63 1.77616 0.00000 0.00004 0.00029 0.00033 1.77649 A64 1.97212 0.00011 0.00028 0.00011 0.00039 1.97251 A65 1.91987 -0.00011 -0.00074 -0.00009 -0.00083 1.91904 A66 1.94998 -0.00005 0.00035 -0.00001 0.00035 1.95032 A67 1.94240 0.00005 -0.00026 -0.00018 -0.00044 1.94196 A68 1.90142 0.00000 0.00028 -0.00010 0.00018 1.90160 A69 1.98656 0.00024 0.00065 0.00015 0.00081 1.98737 A70 2.10077 -0.00011 -0.00023 0.00031 0.00009 2.10086 A71 2.19556 -0.00013 -0.00042 -0.00047 -0.00091 2.19465 A72 2.25547 0.00025 -0.00005 0.00024 0.00014 2.25561 A73 1.87069 -0.00010 -0.00010 -0.00004 -0.00009 1.87060 A74 2.15697 -0.00015 0.00024 -0.00020 -0.00001 2.15696 A75 2.11503 -0.00000 -0.00012 0.00005 -0.00008 2.11495 A76 2.17911 -0.00009 -0.00002 -0.00026 -0.00029 2.17882 A77 1.98902 0.00009 0.00015 0.00020 0.00038 1.98939 A78 1.91724 0.00006 0.00012 -0.00006 0.00004 1.91728 A79 2.27516 -0.00011 -0.00006 0.00021 0.00014 2.27530 A80 2.09038 0.00006 0.00005 -0.00015 -0.00007 2.09031 A81 1.97482 0.00007 0.00008 -0.00022 -0.00009 1.97473 A82 2.10574 -0.00003 0.00003 0.00012 0.00013 2.10587 A83 2.20260 -0.00004 -0.00012 0.00010 -0.00004 2.20256 D1 -1.79901 0.00010 -0.00378 -0.00032 -0.00409 -1.80311 D2 2.55956 0.00013 -0.00420 -0.00018 -0.00437 2.55519 D3 0.29284 0.00011 -0.00250 -0.00060 -0.00311 0.28974 D4 -3.11366 0.00003 -0.00295 0.00119 -0.00177 -3.11543 D5 -1.22632 -0.00027 -0.00497 0.00101 -0.00396 -1.23028 D6 1.03678 -0.00007 -0.00320 0.00133 -0.00187 1.03491 D7 2.70140 0.00006 0.00829 -0.00023 0.00806 2.70946 D8 0.78937 0.00009 0.00812 0.00037 0.00849 0.79786 D9 -1.37666 0.00002 0.00577 0.00017 0.00594 -1.37072 D10 -2.72510 0.00050 -0.00614 0.00383 -0.00231 -2.72741 D11 -0.88870 0.00028 -0.00746 0.00362 -0.00384 -0.89254 D12 1.37824 0.00046 -0.00681 0.00348 -0.00333 1.37491 D13 -2.78747 0.00121 0.01918 0.00131 0.02049 -2.76699 D14 1.65898 0.00073 0.01965 0.00154 0.02119 1.68018 D15 -0.64443 0.00080 0.02044 0.00178 0.02222 -0.62221 D16 0.95429 -0.00028 0.00993 -0.00258 0.00735 0.96164 D17 2.71288 0.00022 0.00977 -0.00137 0.00840 2.72127 D18 -1.27402 0.00005 0.00888 -0.00203 0.00686 -1.26717 D19 -1.34065 0.00008 -0.00230 -0.00270 -0.00500 -1.34564 D20 3.09234 0.00013 -0.00209 -0.00201 -0.00409 3.08824 D21 0.89945 0.00004 -0.00202 -0.00264 -0.00466 0.89479 D22 0.83129 0.00005 0.00568 0.00247 0.00815 0.83944 D23 2.71091 0.00001 0.00452 0.00279 0.00730 2.71821 D24 -1.28111 0.00001 0.00550 0.00243 0.00794 -1.27318 D25 -1.81426 0.00000 -0.00442 0.00684 0.00243 -1.81183 D26 2.59118 0.00003 -0.00372 0.00654 0.00282 2.59399 D27 0.27533 0.00010 -0.00467 0.00715 0.00247 0.27780 D28 2.53950 0.00022 -0.01103 -0.00181 -0.01283 2.52667 D29 0.43459 0.00034 -0.01230 -0.00229 -0.01459 0.41999 D30 -1.64131 0.00029 -0.01214 -0.00185 -0.01399 -1.65530 D31 -1.14877 0.00003 -0.00552 -0.00132 -0.00684 -1.15562 D32 -3.07686 -0.00010 -0.00567 -0.00163 -0.00730 -3.08416 D33 1.05381 -0.00002 -0.00584 -0.00127 -0.00711 1.04670 D34 -2.50432 0.00077 0.00130 0.00001 0.00130 -2.50302 D35 -0.33316 0.00004 0.00071 -0.00006 0.00065 -0.33251 D36 1.74105 0.00036 0.00080 0.00026 0.00106 1.74211 D37 2.03040 0.00056 0.00010 0.00099 0.00110 2.03150 D38 -0.08470 0.00014 -0.00065 0.00102 0.00037 -0.08432 D39 -2.17229 0.00038 -0.00021 0.00148 0.00127 -2.17102 D40 0.64486 0.00007 -0.00763 -0.00372 -0.01136 0.63350 D41 -2.52125 0.00018 -0.00796 -0.00363 -0.01161 -2.53286 D42 2.99737 -0.00015 -0.00530 0.00044 -0.00484 2.99253 D43 -0.16874 -0.00003 -0.00563 0.00052 -0.00509 -0.17384 D44 0.56874 0.00050 -0.01234 0.00006 -0.01230 0.55644 D45 -1.48773 0.00040 -0.01223 -0.00003 -0.01227 -1.50000 D46 2.63549 0.00046 -0.01225 -0.00026 -0.01252 2.62297 D47 -2.71300 0.00036 -0.00196 0.00079 -0.00115 -2.71415 D48 1.51373 0.00026 -0.00184 0.00071 -0.00113 1.51260 D49 -0.64624 0.00032 -0.00186 0.00048 -0.00138 -0.64762 D50 -0.13244 0.00016 0.01287 0.00044 0.01334 -0.11910 D51 3.01944 -0.00009 0.00804 -0.00005 0.00803 3.02747 D52 3.12708 0.00031 0.00415 -0.00020 0.00395 3.13103 D53 -0.00423 0.00006 -0.00068 -0.00069 -0.00136 -0.00559 D54 -3.02299 -0.00007 -0.00744 -0.00021 -0.00761 -3.03060 D55 0.12557 0.00003 -0.00672 -0.00076 -0.00745 0.11812 D56 0.00702 -0.00014 0.00095 0.00034 0.00128 0.00830 D57 -3.12762 -0.00004 0.00167 -0.00022 0.00144 -3.12617 D58 3.02090 0.00031 -0.00491 0.00051 -0.00441 3.01649 D59 -0.09461 0.00018 -0.00455 0.00041 -0.00416 -0.09877 D60 0.38710 0.00001 0.00090 -0.00286 -0.00195 0.38516 D61 -2.72841 -0.00012 0.00126 -0.00296 -0.00169 -2.73010 D62 -3.07319 -0.00036 -0.00129 -0.00138 -0.00266 -3.07585 D63 0.05661 -0.00007 0.00425 -0.00082 0.00343 0.06004 D64 -0.43767 -0.00006 -0.00682 0.00203 -0.00480 -0.44247 D65 2.69213 0.00023 -0.00128 0.00259 0.00130 2.69342 D66 -3.02456 -0.00022 0.00115 0.00033 0.00148 -3.02308 D67 0.08938 -0.00008 0.00078 0.00044 0.00122 0.09060 D68 3.11018 0.00005 0.00299 -0.00049 0.00249 3.11268 D69 -0.03880 -0.00012 0.00321 -0.00084 0.00236 -0.03643 D70 0.00369 -0.00012 0.00033 -0.00061 -0.00028 0.00341 D71 -3.10632 -0.00022 -0.00401 -0.00068 -0.00470 -3.11102 D72 -0.00664 0.00016 -0.00079 0.00016 -0.00063 -0.00727 D73 3.12754 0.00005 -0.00157 0.00075 -0.00080 3.12674 D74 0.84595 0.00068 0.00202 -0.00100 0.00102 0.84697 D75 2.90509 0.00070 0.00152 -0.00082 0.00070 2.90580 D76 -1.21818 0.00056 0.00244 -0.00100 0.00143 -1.21674 D77 2.94353 0.00022 0.00305 -0.00017 0.00289 2.94642 D78 -1.28051 0.00024 0.00256 0.00002 0.00257 -1.27794 D79 0.87941 0.00010 0.00347 -0.00017 0.00330 0.88271 D80 -1.20880 0.00023 0.00229 -0.00086 0.00143 -1.20738 D81 0.85034 0.00026 0.00179 -0.00068 0.00111 0.85145 D82 3.01025 0.00011 0.00271 -0.00087 0.00184 3.01209 D83 0.61308 -0.00016 -0.00051 -0.00087 -0.00137 0.61170 D84 2.70647 -0.00017 0.00007 -0.00064 -0.00057 2.70590 D85 -1.44761 -0.00018 0.00009 -0.00077 -0.00068 -1.44829 D86 2.70193 0.00024 -0.00051 -0.00109 -0.00160 2.70033 D87 -1.48786 0.00023 0.00007 -0.00087 -0.00080 -1.48866 D88 0.64124 0.00022 0.00009 -0.00099 -0.00091 0.64033 D89 -1.45221 0.00006 -0.00036 -0.00097 -0.00134 -1.45354 D90 0.64119 0.00005 0.00022 -0.00075 -0.00053 0.64066 D91 2.77029 0.00005 0.00023 -0.00087 -0.00064 2.76965 D92 -1.52089 -0.00014 0.00008 -0.00156 -0.00148 -1.52238 D93 0.46401 -0.00021 0.00030 -0.00151 -0.00121 0.46279 D94 2.56670 -0.00010 0.00027 -0.00164 -0.00138 2.56533 D95 2.66073 0.00003 0.00122 -0.00158 -0.00035 2.66038 D96 -1.63756 -0.00005 0.00145 -0.00153 -0.00008 -1.63764 D97 0.46514 0.00006 0.00142 -0.00166 -0.00024 0.46490 D98 0.52313 0.00006 -0.00008 -0.00192 -0.00200 0.52112 D99 2.50803 -0.00002 0.00014 -0.00188 -0.00173 2.50629 D100 -1.67246 0.00009 0.00011 -0.00201 -0.00190 -1.67436 D101 1.41219 0.00010 -0.00031 0.00169 0.00138 1.41357 D102 -0.69674 0.00000 -0.00084 0.00140 0.00056 -0.69618 D103 -2.82654 -0.00001 -0.00126 0.00166 0.00040 -2.82614 D104 -0.63961 0.00023 0.00002 0.00150 0.00152 -0.63809 D105 -2.74855 0.00013 -0.00050 0.00121 0.00070 -2.74784 D106 1.40484 0.00012 -0.00093 0.00147 0.00055 1.40539 D107 -2.73391 0.00008 0.00004 0.00148 0.00152 -2.73239 D108 1.44034 -0.00002 -0.00049 0.00119 0.00070 1.44104 D109 -0.68946 -0.00003 -0.00091 0.00146 0.00055 -0.68891 D110 0.00052 0.00004 0.00024 0.00083 0.00107 0.00159 D111 3.11439 0.00012 0.00406 0.00090 0.00495 3.11934 D112 -3.13151 -0.00020 -0.00426 0.00037 -0.00387 -3.13538 D113 -0.01764 -0.00012 -0.00045 0.00045 0.00001 -0.01763 D114 -0.03705 0.00014 0.00160 0.00012 0.00171 -0.03534 D115 3.13876 0.00003 -0.00311 0.00004 -0.00307 3.13569 D116 3.11224 0.00031 0.00137 0.00048 0.00184 3.11409 D117 0.00487 0.00020 -0.00334 0.00040 -0.00294 0.00193 Item Value Threshold Converged? Maximum Force 0.001293 0.002500 YES RMS Force 0.000281 0.001667 YES Maximum Displacement 0.053100 0.010000 NO RMS Displacement 0.016030 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.855707 0.000000 3 P 2.762516 5.222980 0.000000 4 O 1.598657 1.662814 4.091330 0.000000 5 O 1.629379 3.727178 1.658148 2.556663 0.000000 6 O 3.956888 1.597106 6.479543 2.448644 4.901149 7 O 1.580122 3.997838 3.252452 2.481383 2.559284 8 O 3.145281 1.605465 5.616240 2.557857 4.408782 9 O 3.299869 5.348172 1.586363 4.636083 2.553487 10 O 4.061901 6.161154 1.587760 5.097261 2.556385 11 O 8.586448 6.196350 10.767623 6.989771 9.109718 12 O 6.247991 4.303444 8.718447 4.710226 7.112148 13 O 1.496250 3.106212 3.172173 2.587735 2.560824 14 O 3.564982 1.470855 5.309238 2.640820 3.872271 15 O 3.068187 5.875262 1.486717 4.514952 2.553397 16 O 9.003940 8.243273 11.606209 8.289050 10.517857 17 N 4.626445 4.066641 7.289847 4.102688 6.217686 18 N 7.724671 6.004740 10.363046 6.362972 8.858215 19 N 5.787289 4.357848 8.529929 4.663977 7.157277 20 N 6.809930 6.082450 9.452076 6.147988 8.362000 21 N 9.175685 7.801666 11.841122 8.019023 10.465590 22 C 5.320487 2.643533 7.732238 3.819932 6.135003 23 C 7.574051 5.568196 10.105944 6.068723 8.513868 24 C 6.208686 3.840290 8.549839 4.618207 6.902673 25 C 7.682426 5.143323 10.020449 6.106487 8.375476 26 C 8.159535 5.756662 10.690664 6.629895 9.076302 27 C 5.721671 4.801113 8.430989 4.935757 7.244749 28 C 7.034719 5.548438 9.742271 5.837468 8.333790 29 C 7.977587 7.071809 10.634252 7.166688 9.469350 30 C 8.029469 6.776055 10.723384 6.971989 9.403989 31 C 8.980028 7.379259 11.612835 7.673727 10.142748 32 H 2.126145 4.838012 2.776971 3.325209 2.611704 33 H 2.715001 2.155463 4.964821 2.672584 3.972823 34 H 4.547617 6.776615 2.143974 5.557961 3.096736 35 H 2.871649 4.763464 2.139103 4.203065 2.621345 36 H 8.487857 6.120719 10.495292 6.910359 8.847206 37 H 4.161694 3.224532 6.860038 3.549727 5.718327 38 H 5.018887 4.810975 7.534824 4.780209 6.645725 39 H 5.044625 3.521352 7.759785 3.789187 6.315715 40 H 5.487557 2.694658 7.665538 4.065310 6.089926 41 H 5.812995 3.144668 8.345215 4.424197 6.811412 42 H 8.248961 6.370171 10.672042 6.732302 9.073052 43 H 6.103107 3.939519 8.211016 4.516120 6.553412 44 H 7.898407 5.174805 10.183872 6.372627 8.564430 45 H 9.246119 6.833474 11.763304 7.710140 10.141541 46 H 7.981406 5.524715 10.594926 6.530915 9.026712 47 H 9.794749 8.112053 12.375548 8.425570 10.866988 6 7 8 9 10 6 O 0.000000 7 O 4.666769 0.000000 8 O 2.504830 4.162831 0.000000 9 O 6.815995 4.184750 5.469493 0.000000 10 O 7.375281 4.565093 6.819410 2.460623 0.000000 11 O 4.862844 9.128879 7.152282 11.237474 11.241222 12 O 2.721076 6.480979 5.051124 9.313397 9.489494 13 O 4.451793 2.652280 2.737007 2.971364 4.597156 14 O 2.624403 4.953829 2.641830 5.239067 5.956528 15 O 6.956079 2.806834 6.087496 2.658635 2.628289 16 O 7.238196 8.482523 7.621318 12.057354 12.939136 17 N 3.717366 4.516272 3.200636 7.543918 8.677313 18 N 4.466226 7.673490 6.237349 10.938826 11.321312 19 N 3.170511 5.762872 4.151438 8.955923 9.694696 20 N 5.275595 6.442033 5.365307 9.816693 10.812518 21 N 6.386467 8.863437 7.712192 12.427957 12.933508 22 C 1.450709 6.113191 3.415253 7.960377 8.515578 23 C 3.972683 7.732544 6.111145 10.673474 10.910781 24 C 2.413872 6.772683 4.782032 8.993541 9.208197 25 C 3.787169 8.287990 5.917523 10.375110 10.648048 26 C 4.261730 8.569023 6.223177 11.069322 11.476375 27 C 3.992988 5.528080 4.183102 8.787242 9.744261 28 C 4.176504 6.906198 5.482432 10.253173 10.844163 29 C 6.026448 7.558653 6.530730 11.085863 11.931179 30 C 5.488994 7.728088 6.527675 11.243846 11.895947 31 C 5.855205 8.795630 7.528214 12.228678 12.589595 32 H 5.614993 0.990312 4.976094 3.843311 4.088049 33 H 3.350426 3.819668 0.989010 4.670071 6.251106 34 H 7.870226 4.752554 7.479350 3.280249 0.972704 35 H 6.261048 3.890881 4.668307 0.983019 3.308377 36 H 4.947412 9.126222 7.226552 10.956169 10.848103 37 H 3.053957 4.397643 2.231983 6.986090 8.211241 38 H 4.656472 4.806742 3.726167 7.699329 9.004541 39 H 2.250924 5.127991 3.610732 8.235532 8.846904 40 H 2.091997 6.501769 3.614551 7.766619 8.322688 41 H 2.059457 6.566439 3.402208 8.458213 9.253407 42 H 4.784868 8.325172 7.056467 11.347118 11.377263 43 H 2.734680 6.689043 5.166706 8.751592 8.701907 44 H 4.036083 8.677720 5.861516 10.378771 10.801559 45 H 5.347934 9.630420 7.287234 12.149317 12.518459 46 H 4.127314 8.437721 5.722669 10.851491 11.490894 47 H 6.542354 9.632200 8.391209 13.032272 13.269203 11 12 13 14 15 11 O 0.000000 12 O 3.100788 0.000000 13 O 9.249838 6.986488 0.000000 14 O 6.330422 5.107785 3.691193 0.000000 15 O 11.347274 9.004272 3.569968 6.279230 0.000000 16 O 8.877748 6.443926 9.199754 9.617738 11.181246 17 N 7.639953 4.802319 4.620101 5.492854 7.114756 18 N 4.347640 2.336717 8.310929 7.036686 10.413868 19 N 5.671622 2.874175 6.145324 5.656754 8.516857 20 N 7.943629 5.200077 6.924816 7.485325 9.131191 21 N 6.401508 4.552849 9.666081 8.981109 11.668816 22 C 3.747140 2.429732 5.686754 3.108458 8.323978 23 C 2.923143 1.429368 8.230566 6.362779 10.338724 24 C 2.461712 1.434116 6.837690 4.272513 9.066959 25 C 1.419561 2.387146 8.195085 5.402058 10.584286 26 C 2.367993 2.355975 8.623239 6.321132 11.084012 27 C 7.057279 4.234066 5.887176 6.202265 8.249157 28 C 5.389519 2.871169 7.490549 6.758402 9.692407 29 C 7.817831 5.287735 8.216861 8.433742 10.306900 30 C 6.513278 4.182435 8.426527 8.042130 10.531311 31 C 5.183366 3.646750 9.567028 8.431258 11.568982 32 H 10.043565 7.435542 3.008859 5.651365 1.967938 33 H 8.078733 5.941030 1.913736 2.966783 5.427398 34 H 11.618083 9.809243 5.252554 6.672017 2.678418 35 H 10.832039 8.834408 2.167629 4.771582 2.989828 36 H 0.970249 3.580631 9.179741 6.051244 11.171342 37 H 7.261613 4.610967 4.027086 4.596424 6.881986 38 H 8.621323 5.800643 4.811166 6.200726 7.241309 39 H 5.218961 2.287277 5.537490 4.804816 7.840461 40 H 3.966912 3.369511 5.760569 2.600843 8.436859 41 H 4.106033 2.783365 5.969750 3.738201 8.871793 42 H 2.805083 2.074150 9.032553 7.091103 10.886354 43 H 2.569472 2.053329 6.889655 4.154605 8.795971 44 H 2.087486 3.296881 8.246359 5.225580 10.857925 45 H 2.500826 3.299615 9.713045 7.337015 12.156084 46 H 3.313790 2.798006 8.269794 6.162711 10.974739 47 H 5.015495 4.083279 10.446490 9.063529 12.372269 16 17 18 19 20 16 O 0.000000 17 N 4.618223 0.000000 18 N 4.600085 4.798990 0.000000 19 N 4.090260 2.327652 2.487705 0.000000 20 N 2.299898 2.321472 4.091039 2.395652 0.000000 21 N 3.062972 5.455517 2.253816 3.580725 3.766838 22 C 7.551446 4.624322 4.205456 3.540786 5.809243 23 C 6.016704 5.426878 1.449992 3.173448 5.239789 24 C 7.581501 5.401069 3.519273 3.768409 6.161050 25 C 7.974833 6.436768 3.690000 4.570556 6.852054 26 C 6.739925 6.006983 2.528886 3.880770 5.928091 27 C 3.476301 1.380688 3.665254 1.396780 1.294479 28 C 3.597369 3.562176 1.374832 1.378654 2.731653 29 C 1.218797 3.642013 3.607744 2.872362 1.418960 30 C 2.385296 4.096348 2.215005 2.428819 2.422112 31 C 4.271204 5.739356 1.396228 3.551317 4.496146 32 H 9.260558 5.374458 8.629078 6.724310 7.264174 33 H 8.170309 3.600530 7.121025 4.934521 5.876991 34 H 13.180183 9.080516 11.605515 10.055020 11.126602 35 H 11.330196 6.773162 10.357188 8.279204 9.067231 36 H 9.669263 8.063756 5.157773 6.251093 8.591272 37 H 5.443414 1.014233 4.984688 2.536260 3.159511 38 H 4.612588 1.012243 5.625333 3.204909 2.421100 39 H 5.042733 2.518179 2.782090 1.014928 3.259761 40 H 8.596761 5.453171 5.236687 4.598549 6.804928 41 H 6.965382 4.278472 3.959467 3.163307 5.273677 42 H 6.595417 6.351809 2.059676 4.105574 6.053065 43 H 8.433218 6.059763 4.326701 4.591076 6.977039 44 H 8.543206 6.762581 4.530275 5.105088 7.324251 45 H 7.145492 6.962946 3.036583 4.776371 6.638780 46 H 6.251953 5.439073 2.656194 3.461551 5.349268 47 H 5.192306 6.779867 2.159364 4.542886 5.575080 21 22 23 24 25 21 N 0.000000 22 C 6.281593 0.000000 23 C 3.634150 3.408960 0.000000 24 C 5.759664 1.525798 2.353643 0.000000 25 C 5.814945 2.543522 2.377839 1.548068 0.000000 26 C 4.445555 3.223603 1.536263 2.384794 1.528085 27 C 4.087473 4.608608 4.540948 5.073689 5.914004 28 C 2.260696 4.236517 2.555776 4.012320 4.480122 29 C 2.590644 6.344772 4.969770 6.399491 6.868718 30 C 1.384813 5.584630 3.636293 5.359123 5.684578 31 C 1.303628 5.572692 2.529957 4.813988 4.742915 32 H 9.762479 7.053793 8.694787 7.711567 9.236121 33 H 8.506592 4.349327 7.041757 5.694408 6.873692 34 H 13.165472 9.049051 11.223057 9.625616 11.094185 35 H 11.793818 7.400448 10.151780 8.527953 9.879574 36 H 7.278567 3.860018 3.710954 2.682295 1.961638 37 H 5.966725 3.949768 5.366945 4.946287 5.999442 38 H 5.988954 5.564957 6.360310 6.398710 7.396097 39 H 4.313345 2.812659 3.029925 3.073652 4.143328 40 H 7.332992 1.094196 4.317322 2.166108 2.901576 41 H 5.847004 1.094576 3.402362 2.178849 2.723068 42 H 3.926335 4.243305 1.096185 2.940007 2.813687 43 H 6.572599 2.153327 3.100559 1.096694 2.200293 44 H 6.564886 2.613795 3.350564 2.209332 1.100138 45 H 4.602626 4.263710 2.205454 3.347940 2.182551 46 H 4.336349 3.111325 2.169396 2.799651 2.178735 47 H 2.130323 6.119935 2.803245 5.154636 4.856052 26 27 28 29 30 26 C 0.000000 27 C 5.204081 0.000000 28 C 3.432833 2.332395 0.000000 29 C 5.716270 2.377979 2.462780 0.000000 30 C 4.455525 2.720536 1.377485 1.469157 0.000000 31 C 3.404390 4.454665 2.193648 3.580336 2.135616 32 H 9.548329 6.420534 7.853990 8.393040 8.627691 33 H 7.205349 4.770971 6.297029 7.136001 7.271793 34 H 11.892773 10.100340 11.149697 12.201092 12.163557 35 H 10.498421 8.050563 9.609109 10.367650 10.574103 36 H 3.224779 7.618584 6.120741 8.572439 7.312094 37 H 5.759894 2.058375 3.890896 4.405895 4.657004 38 H 6.910414 1.990190 4.317100 3.838832 4.604984 39 H 3.784394 2.092927 2.072679 3.828831 3.298724 40 H 3.909346 5.587507 5.319055 7.395340 6.658082 41 H 2.979684 4.155232 3.846263 5.792784 5.103000 42 H 2.177680 5.437681 3.341646 5.635786 4.229452 43 H 3.292219 5.853206 4.868533 7.249304 6.211137 44 H 2.199914 6.357833 5.164994 7.439934 6.354069 45 H 1.091880 6.057462 4.105965 6.234834 4.904495 46 H 1.094708 4.654374 3.165772 5.232564 4.136321 47 H 3.551710 5.519005 3.222856 4.609482 3.193388 31 32 33 34 35 31 C 0.000000 32 H 9.724510 0.000000 33 H 8.390707 4.501524 0.000000 34 H 12.829502 4.169651 6.944299 0.000000 35 H 11.641521 3.711840 3.809013 4.111102 0.000000 36 H 6.071259 10.002878 8.107263 11.231887 10.611753 37 H 6.077123 5.286768 2.733523 8.700545 6.184925 38 H 6.441148 5.553061 3.921006 9.406072 6.890340 39 H 4.042174 6.110742 4.419852 9.210392 7.612862 40 H 6.582449 7.385139 4.460245 8.923549 7.244979 41 H 5.258856 7.526310 4.385988 9.819351 7.800844 42 H 2.676662 9.255979 7.965680 11.622645 10.891164 43 H 5.576805 7.570172 5.990517 9.075754 8.396275 44 H 5.574769 9.616998 6.807306 11.327802 9.852112 45 H 3.502162 10.607981 8.272564 12.922438 11.582763 46 H 3.551385 9.426716 6.707003 11.962880 10.203902 47 H 1.082564 10.556237 9.279318 13.487304 12.480794 36 37 38 39 40 36 H 0.000000 37 H 7.606164 0.000000 38 H 9.056962 1.702946 0.000000 39 H 5.676329 2.460084 3.514134 0.000000 40 H 3.846524 4.663881 6.343292 3.863237 0.000000 41 H 4.401101 3.610246 5.157375 2.713172 1.787876 42 H 3.594382 6.346409 7.283557 3.932038 5.059561 43 H 2.437417 5.589124 7.064090 3.773793 2.435177 44 H 2.344950 6.200242 7.678681 4.698352 2.631734 45 H 3.441427 6.767258 7.832080 4.789345 4.850904 46 H 4.079581 5.161047 6.275506 3.529169 3.827231 47 H 5.928543 7.071647 7.507933 4.923759 7.062114 41 42 43 44 45 41 H 0.000000 42 H 4.388314 0.000000 43 H 3.072072 3.390665 0.000000 44 H 2.637469 3.876358 2.805610 0.000000 45 H 3.992094 2.433106 4.126794 2.710028 0.000000 46 H 2.507644 3.056777 3.851690 2.447154 1.779621 47 H 5.879829 2.560431 5.825756 5.724640 3.354555 46 47 46 H 0.000000 47 H 3.928288 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.242033 -0.524487 -0.117541 2 15 0 1.198245 1.113643 1.020232 3 15 0 5.933177 -0.277077 -0.690277 4 8 0 1.911600 0.348291 -0.272174 5 8 0 4.430633 0.424111 -0.702578 6 8 0 -0.277107 1.204279 0.415360 7 8 0 3.034471 -1.664185 -1.192154 8 8 0 1.068532 -0.060022 2.107983 9 8 0 6.384659 -0.177400 0.827213 10 8 0 6.866788 0.809708 -1.374566 11 8 0 -3.759486 4.412695 -0.692048 12 8 0 -2.585041 1.557621 -0.982080 13 8 0 3.542524 -0.905218 1.297914 14 8 0 1.846122 2.370605 1.424851 15 8 0 5.836547 -1.608073 -1.345593 16 8 0 -4.903621 -4.354105 0.113307 17 7 0 -0.815042 -2.419571 1.045557 18 7 0 -4.421118 0.118516 -0.847756 19 7 0 -2.510764 -1.039497 0.246880 20 7 0 -2.897320 -3.368391 0.654284 21 7 0 -5.826037 -1.639895 -0.965588 22 6 0 -1.216245 2.185726 0.924612 23 6 0 -4.011492 1.508254 -0.905314 24 6 0 -2.078782 2.672807 -0.235922 25 6 0 -3.315616 3.459611 0.261768 26 6 0 -4.377390 2.362119 0.318261 27 6 0 -2.135030 -2.322165 0.652564 28 6 0 -3.776870 -0.962015 -0.293174 29 6 0 -4.214887 -3.348669 0.127904 30 6 0 -4.640605 -2.032518 -0.367001 31 6 0 -5.666153 -0.375847 -1.241387 32 1 0 3.915939 -2.017838 -1.472623 33 1 0 1.953222 -0.470802 2.271457 34 1 0 7.085770 0.564774 -2.290102 35 1 0 5.666155 -0.488648 1.421523 36 1 0 -3.080312 5.098629 -0.790028 37 1 0 -0.411055 -1.631761 1.540347 38 1 0 -0.615196 -3.320580 1.461345 39 1 0 -1.800291 -0.383178 -0.060613 40 1 0 -0.671336 3.021851 1.373204 41 1 0 -1.819762 1.688900 1.690790 42 1 0 -4.445958 1.936118 -1.816244 43 1 0 -1.465213 3.277390 -0.914709 44 1 0 -3.138500 3.928324 1.241177 45 1 0 -5.387472 2.773368 0.265240 46 1 0 -4.283783 1.765734 1.231469 47 1 0 -6.386609 0.268144 -1.729408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2106452 0.0611074 0.0515759 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4085.7506631318 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67080442 A.U. after 11 cycles Convg = 0.3444D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001299917 RMS 0.000264236 Step number 76 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.92D+00 RLast= 6.60D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00252 0.00387 0.00425 0.00507 0.00549 Eigenvalues --- 0.00636 0.00745 0.01145 0.01236 0.01335 Eigenvalues --- 0.01668 0.01727 0.02094 0.02306 0.02329 Eigenvalues --- 0.02429 0.02714 0.02791 0.03042 0.03102 Eigenvalues --- 0.03205 0.03486 0.03581 0.03731 0.04321 Eigenvalues --- 0.04574 0.04913 0.05010 0.05237 0.05434 Eigenvalues --- 0.05588 0.05653 0.05913 0.06024 0.06365 Eigenvalues --- 0.06526 0.06970 0.07372 0.07581 0.08074 Eigenvalues --- 0.08573 0.10507 0.11324 0.11729 0.12015 Eigenvalues --- 0.13780 0.14061 0.14372 0.14551 0.15076 Eigenvalues --- 0.15264 0.15618 0.15727 0.15947 0.16003 Eigenvalues --- 0.16064 0.16400 0.16429 0.16678 0.16902 Eigenvalues --- 0.17442 0.17767 0.18181 0.18789 0.20013 Eigenvalues --- 0.20271 0.20963 0.21377 0.22059 0.22093 Eigenvalues --- 0.23160 0.23659 0.24286 0.24438 0.24942 Eigenvalues --- 0.24973 0.24988 0.25223 0.25757 0.26199 Eigenvalues --- 0.26670 0.27674 0.27765 0.28570 0.31450 Eigenvalues --- 0.33905 0.34068 0.34273 0.34315 0.34330 Eigenvalues --- 0.34387 0.34492 0.37417 0.38124 0.39438 Eigenvalues --- 0.39988 0.40648 0.41786 0.44061 0.45264 Eigenvalues --- 0.47582 0.48028 0.51071 0.51385 0.52900 Eigenvalues --- 0.53666 0.55482 0.56135 0.57788 0.59206 Eigenvalues --- 0.61197 0.61292 0.61611 0.64106 0.64468 Eigenvalues --- 0.68672 0.72355 0.74739 0.76955 0.77816 Eigenvalues --- 0.80033 0.80482 0.81709 0.91606 0.94006 Eigenvalues --- 0.95747 0.98013 0.99173 0.99800 1.00327 Eigenvalues --- 1.01730 1.02755 1.19629 1.36139 3.05357 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.33220 0.37194 -0.92254 -0.34812 1.19230 DIIS coeff's: -0.62578 Cosine: 0.595 > 0.500 Length: 1.470 GDIIS step was calculated using 6 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.01827005 RMS(Int)= 0.00003949 Iteration 2 RMS(Cart)= 0.00014227 RMS(Int)= 0.00001672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001672 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02102 0.00013 0.00224 0.00058 0.00281 3.02384 R2 3.07908 -0.00029 -0.00003 -0.00028 -0.00030 3.07878 R3 2.98600 -0.00018 0.00024 -0.00009 0.00015 2.98615 R4 2.82750 -0.00008 -0.00049 -0.00006 -0.00055 2.82695 R5 3.14226 0.00031 -0.00180 0.00012 -0.00168 3.14058 R6 3.01809 0.00005 -0.00055 0.00004 -0.00051 3.01759 R7 3.03389 0.00008 -0.00017 0.00018 0.00001 3.03390 R8 2.77951 0.00003 0.00010 0.00003 0.00013 2.77964 R9 3.13345 0.00008 0.00138 0.00017 0.00155 3.13500 R10 2.99779 0.00019 -0.00024 0.00015 -0.00008 2.99771 R11 3.00043 0.00005 0.00051 -0.00002 0.00049 3.00092 R12 2.80949 0.00002 -0.00022 0.00003 -0.00019 2.80930 R13 2.74144 0.00036 -0.00212 0.00025 -0.00187 2.73957 R14 1.87142 0.00014 -0.00058 0.00029 -0.00029 1.87112 R15 1.86896 0.00002 -0.00071 0.00014 -0.00057 1.86839 R16 1.85764 -0.00014 -0.00000 -0.00027 -0.00027 1.85737 R17 1.83814 0.00002 0.00008 0.00003 0.00011 1.83825 R18 2.68258 -0.00000 -0.00004 0.00002 -0.00002 2.68256 R19 1.83351 0.00001 -0.00001 -0.00001 -0.00001 1.83349 R20 2.70111 0.00022 -0.00038 -0.00002 -0.00041 2.70071 R21 2.71009 0.00029 0.00044 -0.00001 0.00043 2.71052 R22 2.30319 0.00015 0.00011 0.00012 0.00023 2.30342 R23 2.60912 -0.00005 -0.00282 -0.00018 -0.00300 2.60613 R24 1.91662 0.00002 -0.00036 0.00012 -0.00024 1.91638 R25 1.91286 0.00018 -0.00036 0.00019 -0.00017 1.91269 R26 2.74009 0.00019 0.00026 0.00027 0.00053 2.74062 R27 2.59806 0.00021 0.00002 0.00002 0.00007 2.59812 R28 2.63849 0.00000 -0.00008 0.00002 -0.00004 2.63845 R29 2.63953 0.00004 0.00112 -0.00013 0.00098 2.64051 R30 2.60528 -0.00003 0.00014 -0.00018 -0.00004 2.60524 R31 1.91794 -0.00002 -0.00007 -0.00008 -0.00016 1.91778 R32 2.44621 0.00002 0.00040 0.00013 0.00052 2.44673 R33 2.68145 -0.00074 -0.00037 -0.00068 -0.00105 2.68040 R34 2.61692 -0.00020 0.00003 -0.00010 -0.00009 2.61682 R35 2.46350 -0.00010 0.00002 0.00006 0.00007 2.46357 R36 2.88334 -0.00004 0.00017 -0.00010 0.00007 2.88341 R37 2.06773 -0.00000 0.00006 -0.00003 0.00004 2.06777 R38 2.06845 -0.00000 0.00005 0.00003 0.00008 2.06853 R39 2.90312 -0.00009 0.00002 0.00007 0.00009 2.90321 R40 2.07149 0.00000 0.00003 -0.00001 0.00002 2.07151 R41 2.92542 0.00003 -0.00021 0.00015 -0.00007 2.92536 R42 2.07245 -0.00001 -0.00002 -0.00003 -0.00005 2.07240 R43 2.88766 -0.00028 -0.00008 -0.00000 -0.00008 2.88758 R44 2.07896 -0.00001 0.00000 -0.00002 -0.00002 2.07894 R45 2.06335 0.00000 -0.00003 -0.00000 -0.00003 2.06332 R46 2.06870 0.00001 -0.00000 0.00003 0.00003 2.06873 R47 2.60307 0.00018 -0.00004 0.00000 -0.00004 2.60303 R48 2.77630 0.00003 -0.00001 0.00017 0.00017 2.77647 R49 2.04575 0.00000 -0.00002 0.00000 -0.00001 2.04574 A1 1.82814 -0.00007 0.00043 -0.00032 0.00011 1.82826 A2 1.79125 -0.00013 -0.00165 0.00028 -0.00136 1.78989 A3 1.97965 0.00017 -0.00050 -0.00004 -0.00054 1.97911 A4 1.84580 -0.00003 0.00068 -0.00002 0.00066 1.84646 A5 1.91910 -0.00006 0.00069 -0.00010 0.00059 1.91969 A6 2.07854 0.00009 0.00034 0.00015 0.00049 2.07903 A7 1.69921 0.00041 0.00120 0.00050 0.00170 1.70091 A8 1.79752 0.00061 -0.00050 0.00014 -0.00036 1.79716 A9 2.00224 -0.00069 0.00033 -0.00022 0.00011 2.00235 A10 1.79615 -0.00040 -0.00131 -0.00004 -0.00134 1.79481 A11 2.05170 0.00002 -0.00018 -0.00029 -0.00047 2.05123 A12 2.06456 0.00016 0.00045 0.00004 0.00048 2.06504 A13 1.81153 -0.00003 -0.00027 0.00025 -0.00002 1.81152 A14 1.81335 0.00001 -0.00050 0.00042 -0.00008 1.81327 A15 1.89274 0.00003 0.00018 -0.00057 -0.00038 1.89236 A16 1.77411 -0.00001 -0.00001 -0.00068 -0.00070 1.77341 A17 2.09024 -0.00004 0.00019 0.00013 0.00032 2.09055 A18 2.04996 0.00003 0.00025 0.00050 0.00075 2.05071 A19 2.13309 0.00110 -0.00185 0.00022 -0.00164 2.13146 A20 1.99563 0.00022 -0.00111 0.00009 -0.00103 1.99461 A21 2.09839 -0.00051 0.00271 -0.00038 0.00233 2.10072 A22 1.91056 -0.00008 -0.00015 0.00011 -0.00004 1.91052 A23 1.92128 0.00008 -0.00007 0.00049 0.00041 1.92169 A24 1.92881 -0.00003 0.00007 -0.00023 -0.00016 1.92865 A25 1.94515 0.00000 -0.00031 0.00031 -0.00000 1.94514 A26 1.90036 0.00001 0.00010 -0.00002 0.00008 1.90044 A27 1.92965 -0.00017 0.00017 0.00013 0.00030 1.92995 A28 2.05428 -0.00003 0.00277 -0.00013 0.00261 2.05689 A29 1.94815 0.00007 0.00117 0.00032 0.00146 1.94961 A30 1.99585 -0.00014 0.00043 -0.00038 0.00002 1.99587 A31 2.26128 0.00060 0.00039 -0.00014 0.00010 2.26138 A32 2.18962 -0.00054 0.00023 0.00030 0.00037 2.18999 A33 1.82689 -0.00008 0.00005 -0.00001 -0.00002 1.82688 A34 1.99591 -0.00002 -0.00019 0.00023 0.00007 1.99598 A35 2.08693 0.00006 -0.00051 0.00026 -0.00021 2.08673 A36 2.08042 0.00011 -0.00108 0.00032 -0.00072 2.07970 A37 2.13539 0.00011 0.00017 0.00020 0.00037 2.13576 A38 1.83524 -0.00000 -0.00004 0.00003 -0.00002 1.83523 A39 1.89117 -0.00009 0.00060 0.00035 0.00095 1.89213 A40 1.91611 -0.00043 0.00035 -0.00008 0.00027 1.91639 A41 1.87086 0.00048 -0.00015 -0.00013 -0.00029 1.87057 A42 1.92774 0.00011 0.00033 -0.00003 0.00029 1.92803 A43 1.94509 -0.00006 -0.00069 -0.00008 -0.00077 1.94432 A44 1.91182 -0.00001 -0.00042 -0.00002 -0.00045 1.91138 A45 1.89353 0.00081 0.00010 0.00013 0.00023 1.89376 A46 1.83513 0.00015 0.00020 0.00003 0.00023 1.83536 A47 1.91498 -0.00044 -0.00026 0.00006 -0.00021 1.91477 A48 2.01951 -0.00107 -0.00057 -0.00025 -0.00082 2.01869 A49 1.87038 0.00017 0.00025 0.00005 0.00030 1.87068 A50 1.92892 0.00039 0.00027 -0.00001 0.00027 1.92919 A51 1.92523 -0.00018 -0.00068 0.00019 -0.00048 1.92475 A52 1.85506 -0.00007 -0.00021 -0.00005 -0.00025 1.85481 A53 1.87984 0.00030 0.00005 -0.00010 -0.00006 1.87979 A54 1.94913 0.00037 0.00059 -0.00013 0.00046 1.94959 A55 1.90761 -0.00016 0.00040 0.00023 0.00063 1.90824 A56 1.94528 -0.00026 -0.00019 -0.00016 -0.00035 1.94492 A57 1.95524 -0.00016 -0.00028 -0.00005 -0.00033 1.95491 A58 1.86479 -0.00014 0.00016 0.00008 0.00024 1.86504 A59 1.94171 0.00005 0.00019 -0.00007 0.00013 1.94184 A60 1.77419 0.00024 0.00003 0.00010 0.00013 1.77432 A61 1.95425 0.00001 -0.00002 -0.00003 -0.00005 1.95419 A62 1.96595 -0.00001 -0.00010 -0.00002 -0.00012 1.96583 A63 1.77649 0.00001 0.00020 0.00011 0.00031 1.77680 A64 1.97251 0.00008 0.00013 -0.00002 0.00011 1.97262 A65 1.91904 -0.00009 -0.00051 0.00004 -0.00047 1.91857 A66 1.95032 -0.00010 0.00025 -0.00008 0.00017 1.95049 A67 1.94196 0.00010 -0.00022 0.00008 -0.00015 1.94181 A68 1.90160 0.00000 0.00013 -0.00010 0.00003 1.90163 A69 1.98737 0.00022 0.00061 0.00012 0.00073 1.98810 A70 2.10086 -0.00023 -0.00013 0.00019 0.00006 2.10092 A71 2.19465 0.00002 -0.00049 -0.00030 -0.00079 2.19387 A72 2.25561 0.00032 -0.00004 0.00005 -0.00003 2.25559 A73 1.87060 -0.00013 -0.00006 0.00000 -0.00002 1.87058 A74 2.15696 -0.00019 0.00014 -0.00005 0.00006 2.15702 A75 2.11495 0.00004 -0.00003 0.00013 0.00009 2.11504 A76 2.17882 -0.00007 -0.00018 -0.00022 -0.00040 2.17841 A77 1.98939 0.00003 0.00020 0.00010 0.00031 1.98971 A78 1.91728 0.00009 0.00005 0.00001 0.00005 1.91733 A79 2.27530 -0.00016 0.00006 0.00016 0.00021 2.27550 A80 2.09031 0.00007 -0.00005 -0.00016 -0.00020 2.09011 A81 1.97473 0.00012 -0.00000 -0.00004 -0.00000 1.97473 A82 2.10587 -0.00006 0.00004 0.00004 0.00007 2.10594 A83 2.20256 -0.00006 -0.00004 0.00000 -0.00006 2.20249 D1 -1.80311 0.00012 -0.00276 0.00280 0.00004 -1.80307 D2 2.55519 0.00023 -0.00305 0.00282 -0.00022 2.55496 D3 0.28974 0.00010 -0.00191 0.00244 0.00053 0.29027 D4 -3.11543 0.00003 -0.00119 -0.00085 -0.00204 -3.11747 D5 -1.23028 -0.00015 -0.00259 -0.00067 -0.00326 -1.23354 D6 1.03491 -0.00010 -0.00123 -0.00056 -0.00179 1.03312 D7 2.70946 -0.00006 0.00616 -0.00030 0.00585 2.71531 D8 0.79786 0.00007 0.00607 -0.00005 0.00602 0.80389 D9 -1.37072 0.00011 0.00431 -0.00001 0.00430 -1.36642 D10 -2.72741 0.00047 -0.00535 0.00014 -0.00520 -2.73261 D11 -0.89254 0.00028 -0.00648 0.00027 -0.00621 -0.89876 D12 1.37491 0.00050 -0.00607 0.00027 -0.00580 1.36911 D13 -2.76699 0.00130 0.01684 0.00244 0.01927 -2.74771 D14 1.68018 0.00063 0.01728 0.00217 0.01945 1.69963 D15 -0.62221 0.00076 0.01800 0.00237 0.02037 -0.60184 D16 0.96164 -0.00029 0.00842 -0.00230 0.00611 0.96776 D17 2.72127 0.00021 0.00919 -0.00175 0.00745 2.72872 D18 -1.26717 -0.00001 0.00809 -0.00215 0.00594 -1.26123 D19 -1.34564 0.00015 -0.00331 0.00122 -0.00209 -1.34773 D20 3.08824 0.00017 -0.00304 0.00174 -0.00130 3.08694 D21 0.89479 0.00010 -0.00314 0.00120 -0.00194 0.89286 D22 0.83944 -0.00001 0.00393 -0.00069 0.00324 0.84268 D23 2.71821 -0.00000 0.00331 -0.00038 0.00292 2.72113 D24 -1.27318 0.00000 0.00378 -0.00023 0.00356 -1.26962 D25 -1.81183 0.00001 -0.00158 0.00809 0.00651 -1.80532 D26 2.59399 0.00004 -0.00114 0.00791 0.00678 2.60077 D27 0.27780 0.00007 -0.00157 0.00797 0.00640 0.28420 D28 2.52667 0.00018 -0.01311 0.00049 -0.01261 2.51406 D29 0.41999 0.00036 -0.01409 0.00037 -0.01372 0.40627 D30 -1.65530 0.00033 -0.01369 0.00052 -0.01317 -1.66847 D31 -1.15562 0.00006 -0.00378 -0.00075 -0.00453 -1.16015 D32 -3.08416 -0.00007 -0.00378 -0.00089 -0.00466 -3.08882 D33 1.04670 -0.00001 -0.00388 -0.00088 -0.00476 1.04194 D34 -2.50302 0.00074 0.00223 0.00046 0.00269 -2.50033 D35 -0.33251 0.00000 0.00172 0.00025 0.00197 -0.33054 D36 1.74211 0.00032 0.00202 0.00029 0.00231 1.74442 D37 2.03150 0.00047 -0.00140 -0.00005 -0.00145 2.03005 D38 -0.08432 0.00016 -0.00159 0.00002 -0.00158 -0.08590 D39 -2.17102 0.00034 -0.00128 0.00028 -0.00100 -2.17202 D40 0.63350 0.00007 -0.00786 -0.00001 -0.00788 0.62562 D41 -2.53286 0.00022 -0.00803 0.00030 -0.00774 -2.54060 D42 2.99253 -0.00009 -0.00294 -0.00038 -0.00331 2.98922 D43 -0.17384 0.00005 -0.00311 -0.00007 -0.00317 -0.17701 D44 0.55644 0.00050 -0.00483 -0.00216 -0.00699 0.54945 D45 -1.50000 0.00041 -0.00479 -0.00214 -0.00694 -1.50693 D46 2.62297 0.00051 -0.00495 -0.00200 -0.00695 2.61602 D47 -2.71415 0.00032 -0.00100 -0.00037 -0.00137 -2.71552 D48 1.51260 0.00023 -0.00097 -0.00035 -0.00132 1.51128 D49 -0.64762 0.00033 -0.00113 -0.00021 -0.00133 -0.64895 D50 -0.11910 0.00008 0.00560 0.00121 0.00684 -0.11226 D51 3.02747 -0.00013 0.00268 0.00132 0.00402 3.03149 D52 3.13103 0.00027 0.00239 -0.00031 0.00209 3.13311 D53 -0.00559 0.00005 -0.00053 -0.00021 -0.00073 -0.00632 D54 -3.03060 -0.00004 -0.00254 -0.00115 -0.00366 -3.03425 D55 0.11812 0.00004 -0.00219 -0.00171 -0.00388 0.11424 D56 0.00830 -0.00013 0.00057 0.00025 0.00082 0.00912 D57 -3.12617 -0.00004 0.00091 -0.00030 0.00060 -3.12557 D58 3.01649 0.00035 -0.00313 0.00070 -0.00244 3.01405 D59 -0.09877 0.00021 -0.00296 0.00037 -0.00260 -0.10137 D60 0.38516 0.00003 0.00041 -0.00098 -0.00056 0.38460 D61 -2.73010 -0.00011 0.00058 -0.00131 -0.00073 -2.73083 D62 -3.07585 -0.00034 -0.00101 -0.00052 -0.00153 -3.07738 D63 0.06004 -0.00010 0.00234 -0.00064 0.00170 0.06174 D64 -0.44247 -0.00004 -0.00436 0.00113 -0.00324 -0.44570 D65 2.69342 0.00021 -0.00101 0.00101 -0.00001 2.69342 D66 -3.02308 -0.00026 0.00120 -0.00013 0.00107 -3.02201 D67 0.09060 -0.00010 0.00102 0.00023 0.00125 0.09185 D68 3.11268 0.00003 0.00144 -0.00060 0.00083 3.11351 D69 -0.03643 -0.00011 0.00152 -0.00052 0.00100 -0.03543 D70 0.00341 -0.00011 0.00000 0.00004 0.00004 0.00345 D71 -3.11102 -0.00018 -0.00278 -0.00013 -0.00291 -3.11393 D72 -0.00727 0.00015 -0.00036 -0.00018 -0.00054 -0.00780 D73 3.12674 0.00005 -0.00072 0.00041 -0.00030 3.12643 D74 0.84697 0.00073 0.00045 0.00084 0.00129 0.84826 D75 2.90580 0.00076 0.00013 0.00083 0.00095 2.90675 D76 -1.21674 0.00057 0.00056 0.00071 0.00127 -1.21548 D77 2.94642 0.00021 0.00145 0.00094 0.00240 2.94882 D78 -1.27794 0.00025 0.00113 0.00093 0.00206 -1.27588 D79 0.88271 0.00006 0.00156 0.00081 0.00237 0.88508 D80 -1.20738 0.00024 0.00067 0.00083 0.00150 -1.20588 D81 0.85145 0.00027 0.00035 0.00082 0.00117 0.85261 D82 3.01209 0.00008 0.00078 0.00070 0.00148 3.01358 D83 0.61170 -0.00013 -0.00110 -0.00041 -0.00151 0.61019 D84 2.70590 -0.00020 -0.00062 -0.00045 -0.00107 2.70483 D85 -1.44829 -0.00021 -0.00073 -0.00057 -0.00130 -1.44959 D86 2.70033 0.00036 -0.00117 -0.00037 -0.00154 2.69879 D87 -1.48866 0.00029 -0.00069 -0.00041 -0.00110 -1.48976 D88 0.64033 0.00028 -0.00080 -0.00053 -0.00133 0.63900 D89 -1.45354 0.00011 -0.00104 -0.00049 -0.00153 -1.45507 D90 0.64066 0.00003 -0.00056 -0.00053 -0.00109 0.63956 D91 2.76965 0.00003 -0.00067 -0.00065 -0.00132 2.76832 D92 -1.52238 -0.00012 0.00071 -0.00039 0.00032 -1.52206 D93 0.46279 -0.00021 0.00080 -0.00027 0.00054 0.46333 D94 2.56533 -0.00007 0.00069 -0.00024 0.00045 2.56578 D95 2.66038 -0.00006 0.00134 -0.00053 0.00081 2.66118 D96 -1.63764 -0.00015 0.00143 -0.00040 0.00103 -1.63661 D97 0.46490 -0.00001 0.00131 -0.00038 0.00094 0.46584 D98 0.52112 0.00007 0.00054 -0.00063 -0.00008 0.52104 D99 2.50629 -0.00002 0.00064 -0.00050 0.00014 2.50643 D100 -1.67436 0.00012 0.00052 -0.00047 0.00005 -1.67431 D101 1.41357 0.00007 -0.00010 0.00041 0.00031 1.41388 D102 -0.69618 0.00001 -0.00048 0.00041 -0.00008 -0.69626 D103 -2.82614 0.00001 -0.00067 0.00054 -0.00013 -2.82626 D104 -0.63809 0.00018 0.00014 0.00039 0.00052 -0.63757 D105 -2.74784 0.00013 -0.00025 0.00039 0.00013 -2.74771 D106 1.40539 0.00013 -0.00044 0.00052 0.00008 1.40547 D107 -2.73239 0.00003 0.00020 0.00037 0.00057 -2.73182 D108 1.44104 -0.00003 -0.00019 0.00037 0.00018 1.44122 D109 -0.68891 -0.00003 -0.00038 0.00051 0.00013 -0.68879 D110 0.00159 0.00003 0.00034 0.00011 0.00045 0.00205 D111 3.11934 0.00009 0.00280 0.00027 0.00306 3.12240 D112 -3.13538 -0.00017 -0.00238 0.00021 -0.00216 -3.13754 D113 -0.01763 -0.00011 0.00007 0.00036 0.00044 -0.01719 D114 -0.03534 0.00014 0.00107 0.00051 0.00157 -0.03377 D115 3.13569 0.00006 -0.00195 0.00031 -0.00163 3.13405 D116 3.11409 0.00029 0.00098 0.00042 0.00140 3.11549 D117 0.00193 0.00021 -0.00204 0.00023 -0.00181 0.00012 Item Value Threshold Converged? Maximum Force 0.001300 0.002500 YES RMS Force 0.000264 0.001667 YES Maximum Displacement 0.070328 0.010000 NO RMS Displacement 0.018219 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.854932 0.000000 3 P 2.762160 5.221621 0.000000 4 O 1.600146 1.661926 4.092938 0.000000 5 O 1.629220 3.726490 1.658969 2.557818 0.000000 6 O 3.959695 1.596837 6.480531 2.449596 4.901551 7 O 1.580201 3.996223 3.254717 2.481254 2.559857 8 O 3.146268 1.605470 5.618237 2.556791 4.411456 9 O 3.300792 5.345269 1.586319 4.637210 2.554089 10 O 4.061920 6.161501 1.588019 5.099360 2.557159 11 O 8.571670 6.192145 10.737657 6.973885 9.079131 12 O 6.246127 4.302245 8.710485 4.704242 7.101617 13 O 1.495959 3.104205 3.170821 2.588300 2.560986 14 O 3.561027 1.470922 5.303575 2.640200 3.868810 15 O 3.066053 5.872638 1.486617 4.515778 2.553652 16 O 9.037276 8.245629 11.647547 8.305351 10.548177 17 N 4.662745 4.070811 7.330325 4.123028 6.251418 18 N 7.736835 6.006043 10.371623 6.366458 8.861688 19 N 5.809050 4.359844 8.551433 4.674586 7.173206 20 N 6.844317 6.085236 9.492919 6.165661 8.393426 21 N 9.195654 7.803375 11.861322 8.027034 10.478291 22 C 5.320394 2.644213 7.725921 3.816469 6.127209 23 C 7.576631 5.568241 10.101385 6.065380 8.505799 24 C 6.200343 3.837262 8.532691 4.607252 6.883863 25 C 7.676555 5.142213 10.002605 6.097196 8.355825 26 C 8.164045 5.758669 10.685601 6.627835 9.067716 27 C 5.752174 4.803508 8.464904 4.951690 7.271398 28 C 7.053375 5.550156 9.760080 5.845229 8.345511 29 C 8.008073 7.073890 10.670295 7.181452 9.495871 30 C 8.052727 6.777979 10.748252 6.982272 9.421122 31 C 8.994204 7.380634 11.624281 7.678200 10.148176 32 H 2.126077 4.836773 2.781561 3.326345 2.614861 33 H 2.718845 2.155540 4.969756 2.674679 3.979075 34 H 4.544857 6.774071 2.144249 5.556682 3.094527 35 H 2.873740 4.761184 2.138852 4.205152 2.622956 36 H 8.469059 6.116294 10.459378 6.892723 8.811914 37 H 4.187107 3.223560 6.887471 3.560976 5.740453 38 H 5.059947 4.813742 7.584250 4.802090 6.686046 39 H 5.061186 3.523619 7.774916 3.797354 6.326829 40 H 5.481959 2.693735 7.652271 4.058605 6.076331 41 H 5.824670 3.151208 8.351197 4.429503 6.814733 42 H 8.245619 6.368785 10.660209 6.724715 9.058433 43 H 6.083152 3.932353 8.180760 4.496494 6.522496 44 H 7.894270 5.175014 10.166919 6.364982 8.545939 45 H 9.249913 6.835362 11.756210 7.707203 10.130828 46 H 7.994321 5.529768 10.599921 6.535148 9.027234 47 H 9.805718 8.113264 12.382148 8.427965 10.868123 6 7 8 9 10 6 O 0.000000 7 O 4.670124 0.000000 8 O 2.503284 4.160178 0.000000 9 O 6.814958 4.189160 5.473114 0.000000 10 O 7.376117 4.566209 6.823546 2.460091 0.000000 11 O 4.862570 9.115372 7.161695 11.209845 11.200763 12 O 2.721981 6.480523 5.055652 9.306340 9.476282 13 O 4.453440 2.652479 2.739382 2.972322 4.597135 14 O 2.623853 4.950625 2.642270 5.228707 5.954042 15 O 6.958049 2.808447 6.085381 2.658754 2.629027 16 O 7.233484 8.526152 7.623869 12.098937 12.975865 17 N 3.712351 4.558369 3.200495 7.584547 8.715070 18 N 4.465138 7.690322 6.244818 10.948216 11.323378 19 N 3.165963 5.789946 4.156467 8.977582 9.711870 20 N 5.270371 6.485739 5.367177 9.857671 10.849379 21 N 6.384047 8.890315 7.718449 12.449012 12.947175 22 C 1.449720 6.114335 3.425525 7.953804 8.505685 23 C 3.972700 7.737767 6.119849 10.670475 10.898916 24 C 2.413938 6.765693 4.788539 8.977211 9.185265 25 C 3.787196 8.284143 5.930718 10.358960 10.621436 26 C 4.261973 8.576650 6.239409 11.066307 11.462316 27 C 3.987493 5.565893 4.184909 8.821170 9.774466 28 C 4.173410 6.930420 5.488670 10.271667 10.856489 29 C 6.021632 7.598357 6.533678 11.122184 11.962489 30 C 5.485476 7.758543 6.533079 11.269431 11.915176 31 C 5.854001 8.815381 7.535496 12.241076 12.593919 32 H 5.618608 0.990156 4.973023 3.849248 4.091947 33 H 3.350305 3.819872 0.988710 4.676715 6.258471 34 H 7.868151 4.750682 7.480170 3.281359 0.972762 35 H 6.261242 3.896069 4.672632 0.982877 3.308320 36 H 4.949005 9.108631 7.234932 10.921911 10.801483 37 H 3.043603 4.424801 2.231155 7.015338 8.236162 38 H 4.650197 4.856213 3.722413 7.748808 9.051352 39 H 2.248159 5.147784 3.614971 8.250635 8.858518 40 H 2.091346 6.497616 3.624122 7.752180 8.306226 41 H 2.058422 6.579430 3.422240 8.464917 9.254745 42 H 4.785427 8.323351 7.062821 11.337417 11.357520 43 H 2.734937 6.669543 5.167207 8.722331 8.666137 44 H 4.035983 8.675873 5.878705 10.363301 10.775511 45 H 5.348161 9.637524 7.304619 12.144851 12.500935 46 H 4.127572 8.454530 5.743507 10.858428 11.487297 47 H 6.542128 9.648278 8.399040 13.039986 13.267867 11 12 13 14 15 11 O 0.000000 12 O 3.100199 0.000000 13 O 9.243115 6.988781 0.000000 14 O 6.320576 5.104277 3.683626 0.000000 15 O 11.323209 9.000412 3.565177 6.272972 0.000000 16 O 8.879216 6.442880 9.235014 9.615623 11.231694 17 N 7.639675 4.799944 4.656922 5.494690 7.158736 18 N 4.348633 2.336966 8.327136 7.033285 10.428845 19 N 5.671513 2.872221 6.169122 5.654495 8.543422 20 N 7.944431 5.198455 6.960605 7.484220 9.179208 21 N 6.403731 4.552740 9.689795 8.977978 11.696963 22 C 3.747417 2.429537 5.690162 3.103702 8.320556 23 C 2.923879 1.429153 8.238695 6.358288 10.339758 24 C 2.461401 1.434345 6.834500 4.265660 9.053982 25 C 1.419548 2.387072 8.196504 5.393861 10.572066 26 C 2.368159 2.356057 8.635178 6.315279 11.085297 27 C 7.057823 4.232347 5.918821 6.201031 8.288539 28 C 5.390598 2.869922 7.512445 6.755634 9.716371 29 C 7.819132 5.286428 8.249400 8.431450 10.351007 30 C 6.515006 4.181440 8.452930 8.039472 10.563541 31 C 5.185322 3.647279 9.585472 8.427776 11.587831 32 H 10.028146 7.434862 3.007318 5.648632 1.971467 33 H 8.084747 5.945826 1.918444 2.965156 5.427361 34 H 11.571456 9.791450 5.250671 6.667668 2.680301 35 H 10.812519 8.831642 2.169658 4.761070 2.988460 36 H 0.970242 3.582706 9.168356 6.041447 11.141369 37 H 7.260761 4.606510 4.056208 4.593233 6.910852 38 H 8.620868 5.798394 4.852756 6.201153 7.295595 39 H 5.217386 2.284719 5.555431 4.804027 7.859252 40 H 3.967231 3.369788 5.758017 2.593438 8.426434 41 H 4.106259 2.781763 5.986465 3.736492 8.880979 42 H 2.807236 2.073826 9.035257 7.086657 10.879863 43 H 2.568661 2.053463 6.875000 4.146478 8.769461 44 H 2.087556 3.296942 8.249944 5.216640 10.846730 45 H 2.501244 3.299472 9.725321 7.330571 12.156038 46 H 3.313875 2.798452 8.290194 6.158187 10.986225 47 H 5.017731 4.084543 10.462233 9.059857 12.386488 16 17 18 19 20 16 O 0.000000 17 N 4.616766 0.000000 18 N 4.600042 4.798447 0.000000 19 N 4.090222 2.327317 2.487700 0.000000 20 N 2.299566 2.320358 4.091083 2.395878 0.000000 21 N 3.062884 5.454321 2.253828 3.580701 3.766640 22 C 7.546866 4.622258 4.202944 3.537156 5.805295 23 C 6.017059 5.426575 1.450273 3.173437 5.240100 24 C 7.579977 5.399078 3.519043 3.766359 6.159230 25 C 7.975300 6.438161 3.689804 4.571010 6.853040 26 C 6.741912 6.010942 2.528511 3.883534 5.931413 27 C 3.476444 1.379102 3.665812 1.397300 1.294753 28 C 3.597282 3.561314 1.374867 1.378632 2.731650 29 C 1.218919 3.640316 3.607792 2.872204 1.418406 30 C 2.385233 4.095094 2.214998 2.428823 2.421972 31 C 4.271169 5.738484 1.396207 3.551295 4.496073 32 H 9.307900 5.417031 8.646320 6.751735 7.310291 33 H 8.182419 3.612520 7.131895 4.946002 5.889158 34 H 13.216393 9.116639 11.603867 10.069576 11.162539 35 H 11.371900 6.813916 10.370355 8.302886 9.108401 36 H 9.671517 8.064050 5.160428 6.251888 8.592696 37 H 5.444769 1.014104 4.984606 2.536003 3.160963 38 H 4.612593 1.012152 5.625403 3.204985 2.421361 39 H 5.042752 2.518319 2.781860 1.014846 3.260027 40 H 8.591399 5.450664 5.234075 4.594656 6.800293 41 H 6.959143 4.279187 3.954130 3.159768 5.269730 42 H 6.595215 6.349622 2.060147 4.104385 6.052125 43 H 8.431497 6.055399 4.327188 4.587932 6.974065 44 H 8.543399 6.765555 4.529431 5.106055 7.325725 45 H 7.149033 6.967752 3.036663 4.779846 6.643458 46 H 6.253744 5.445939 2.654612 3.466025 5.353952 47 H 5.192246 6.779084 2.159379 4.542888 5.575001 21 22 23 24 25 21 N 0.000000 22 C 6.278336 0.000000 23 C 3.634722 3.408104 0.000000 24 C 5.759350 1.525833 2.353896 0.000000 25 C 5.815477 2.543917 2.378143 1.548032 0.000000 26 C 4.446308 3.223393 1.536312 2.384859 1.528041 27 C 4.087905 4.605116 4.541516 5.071839 5.915287 28 C 2.260680 4.233440 2.556125 4.011265 4.480994 29 C 2.590806 6.340403 4.970142 6.397884 6.869392 30 C 1.384763 5.581144 3.636767 5.358177 5.685548 31 C 1.303666 5.570024 2.530433 4.814116 4.742877 32 H 9.790956 7.054550 8.699678 7.703868 9.231030 33 H 8.518603 4.357557 7.051293 5.698807 6.884346 34 H 13.176365 9.035534 11.206418 9.598071 11.062437 35 H 11.817670 7.397634 10.153906 8.516830 9.870276 36 H 7.282026 3.861685 3.713511 2.684026 1.961674 37 H 5.967474 3.946423 5.366531 4.942401 6.001079 38 H 5.988922 5.561435 6.360318 6.396125 7.396928 39 H 4.313043 2.810396 3.029060 3.071314 4.143132 40 H 7.329418 1.094216 4.316545 2.166365 2.901283 41 H 5.840882 1.094618 3.399620 2.178362 2.723385 42 H 3.927000 4.243432 1.096198 2.941193 2.815042 43 H 6.572943 2.153800 3.101062 1.096668 2.199989 44 H 6.564713 2.614532 3.350663 2.209254 1.100128 45 H 4.604480 4.263665 2.205559 3.348007 2.182617 46 H 4.335685 3.110884 2.169108 2.799681 2.178602 47 H 2.130318 6.117791 2.803703 5.155390 4.855602 26 27 28 29 30 26 C 0.000000 27 C 5.208052 0.000000 28 C 3.435387 2.332871 0.000000 29 C 5.718770 2.377963 2.462702 0.000000 30 C 4.457906 2.720960 1.377466 1.469247 0.000000 31 C 3.403550 4.455186 2.193646 3.580484 2.135593 32 H 9.555253 6.459332 7.878937 8.435391 8.659747 33 H 7.221306 4.782371 6.308676 7.147918 7.283990 34 H 11.873837 10.128893 11.159034 12.231224 12.180416 35 H 10.501728 8.085256 9.630319 10.404720 10.601827 36 H 3.225022 7.619707 6.122921 8.574511 7.314800 37 H 5.765435 2.058413 3.891173 4.406823 4.657905 38 H 6.914168 1.989678 4.317064 3.838541 4.604953 39 H 3.786296 2.093210 2.072169 3.828609 3.298340 40 H 3.908153 5.583431 5.315804 7.390341 6.654253 41 H 2.978571 4.152708 3.841783 5.787133 5.097736 42 H 2.177925 5.436794 3.340985 5.635369 4.229160 43 H 3.292127 5.849735 4.867071 7.247231 6.210009 44 H 2.199783 6.359889 5.165965 7.440578 6.354947 45 H 1.091863 6.062537 4.109410 6.238846 4.908207 46 H 1.094724 4.660400 3.168898 5.235358 4.138672 47 H 3.549173 5.519548 3.222867 4.609633 3.193340 31 32 33 34 35 31 C 0.000000 32 H 9.745125 0.000000 33 H 8.402058 4.500912 0.000000 34 H 12.830263 4.171364 6.948822 0.000000 35 H 11.657662 3.717250 3.815993 4.111749 0.000000 36 H 6.074793 9.982958 8.111149 11.179173 10.585938 37 H 6.077428 5.314117 2.744492 8.722907 6.215537 38 H 6.441181 5.604660 3.930760 9.452320 6.938967 39 H 4.041903 6.130512 4.429125 9.218897 7.630051 40 H 6.579603 7.380355 4.466051 8.903835 7.234447 41 H 5.252857 7.538986 4.404831 9.817048 7.811569 42 H 2.677953 9.253565 7.972159 11.597339 10.887177 43 H 5.578078 7.549713 5.987618 9.034939 8.372648 44 H 5.573727 9.613767 6.821290 11.296937 9.843794 45 H 3.501795 10.614247 8.289681 12.899607 11.585422 46 H 3.548556 9.443159 6.728551 11.955043 10.216639 47 H 1.082557 10.572957 9.290337 13.481930 12.492916 36 37 38 39 40 36 H 0.000000 37 H 7.604936 0.000000 38 H 9.056789 1.702770 0.000000 39 H 5.676063 2.457785 3.514440 0.000000 40 H 3.848038 4.659889 6.338862 3.860973 0.000000 41 H 4.402321 3.613176 5.156330 2.712095 1.787646 42 H 3.598907 6.343768 7.281953 3.929690 5.060338 43 H 2.439541 5.581315 7.059230 3.769920 2.436839 44 H 2.343449 6.204426 7.680691 4.699079 2.631025 45 H 3.441160 6.774135 7.837010 4.791411 4.849877 46 H 4.079347 5.170991 6.281784 3.533317 3.825128 47 H 5.932641 7.071850 7.507996 4.923568 7.059848 41 42 43 44 45 41 H 0.000000 42 H 4.386468 0.000000 43 H 3.072131 3.392328 0.000000 44 H 2.639039 3.877553 2.805255 0.000000 45 H 3.991322 2.433229 4.126651 2.710075 0.000000 46 H 2.506292 3.056561 3.851602 2.446829 1.779639 47 H 5.873833 2.562822 5.828313 5.722763 3.351539 46 47 46 H 0.000000 47 H 3.923252 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.249608 -0.534239 -0.122264 2 15 0 1.200875 1.082738 1.034765 3 15 0 5.939026 -0.269339 -0.693568 4 8 0 1.913388 0.334153 -0.266751 5 8 0 4.432517 0.425326 -0.700468 6 8 0 -0.275551 1.181134 0.434455 7 8 0 3.043696 -1.664458 -1.207270 8 8 0 1.071421 -0.105021 2.107148 9 8 0 6.391516 -0.176117 0.823986 10 8 0 6.867216 0.826310 -1.371668 11 8 0 -3.716623 4.428074 -0.688485 12 8 0 -2.572245 1.561218 -0.976188 13 8 0 3.553339 -0.926580 1.289016 14 8 0 1.848704 2.334674 1.454989 15 8 0 5.847359 -1.596796 -1.356504 16 8 0 -4.948974 -4.329802 0.099799 17 7 0 -0.845060 -2.436580 1.042204 18 7 0 -4.423322 0.140294 -0.850110 19 7 0 -2.525875 -1.037801 0.245535 20 7 0 -2.934645 -3.364333 0.646015 21 7 0 -5.843425 -1.605297 -0.976442 22 6 0 -1.207433 2.170302 0.939264 23 6 0 -3.999251 1.526044 -0.906232 24 6 0 -2.057839 2.669616 -0.225065 25 6 0 -3.288899 3.469025 0.266709 26 6 0 -4.362802 2.383104 0.315870 27 6 0 -2.162010 -2.325383 0.648251 28 6 0 -3.789419 -0.947907 -0.298526 29 6 0 -4.250355 -3.331106 0.117168 30 6 0 -4.662560 -2.010376 -0.377245 31 6 0 -5.671802 -0.341817 -1.247933 32 1 0 3.925473 -2.015576 -1.489396 33 1 0 1.956650 -0.514406 2.269385 34 1 0 7.081931 0.591102 -2.290820 35 1 0 5.676149 -0.496756 1.416851 36 1 0 -3.031253 5.108899 -0.778566 37 1 0 -0.429815 -1.652798 1.533798 38 1 0 -0.653832 -3.339090 1.458568 39 1 0 -1.809040 -0.387086 -0.058815 40 1 0 -0.657355 2.999447 1.394501 41 1 0 -1.821389 1.677518 1.699797 42 1 0 -4.424890 1.958221 -1.819306 43 1 0 -1.434194 3.268750 -0.899444 44 1 0 -3.112244 3.934477 1.247743 45 1 0 -5.368095 2.805190 0.257617 46 1 0 -4.280713 1.784757 1.228921 47 1 0 -6.385615 0.310024 -1.735275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2110060 0.0609236 0.0515027 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4084.5257700643 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67082942 A.U. after 12 cycles Convg = 0.2314D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001285933 RMS 0.000287564 Step number 77 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.70D+00 RLast= 5.34D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00275 0.00375 0.00417 0.00510 0.00534 Eigenvalues --- 0.00572 0.00744 0.01149 0.01228 0.01324 Eigenvalues --- 0.01630 0.01697 0.02093 0.02293 0.02327 Eigenvalues --- 0.02377 0.02682 0.02791 0.03038 0.03084 Eigenvalues --- 0.03208 0.03390 0.03528 0.03722 0.04305 Eigenvalues --- 0.04584 0.04820 0.04967 0.05233 0.05417 Eigenvalues --- 0.05593 0.05648 0.05933 0.06028 0.06298 Eigenvalues --- 0.06529 0.06920 0.07358 0.07596 0.08047 Eigenvalues --- 0.08573 0.10376 0.11312 0.11735 0.12015 Eigenvalues --- 0.13821 0.14068 0.14370 0.14530 0.15075 Eigenvalues --- 0.15239 0.15609 0.15725 0.15947 0.16004 Eigenvalues --- 0.16062 0.16390 0.16410 0.16637 0.16903 Eigenvalues --- 0.17442 0.17761 0.18173 0.18705 0.19980 Eigenvalues --- 0.20137 0.20964 0.21422 0.22061 0.22119 Eigenvalues --- 0.23100 0.23714 0.24284 0.24430 0.24885 Eigenvalues --- 0.24961 0.24984 0.25203 0.25735 0.26179 Eigenvalues --- 0.26496 0.27657 0.27762 0.28442 0.30911 Eigenvalues --- 0.33906 0.34068 0.34274 0.34304 0.34317 Eigenvalues --- 0.34387 0.34493 0.37137 0.37412 0.38733 Eigenvalues --- 0.39629 0.40512 0.41781 0.44054 0.45217 Eigenvalues --- 0.47405 0.47756 0.51072 0.51415 0.51555 Eigenvalues --- 0.53850 0.55336 0.56130 0.58361 0.60053 Eigenvalues --- 0.61220 0.61279 0.61707 0.63971 0.64559 Eigenvalues --- 0.68639 0.71354 0.74917 0.76976 0.77933 Eigenvalues --- 0.79208 0.80401 0.81463 0.91719 0.94618 Eigenvalues --- 0.95680 0.98028 0.98848 0.99778 1.00343 Eigenvalues --- 1.01699 1.02900 1.19447 1.29832 3.07324 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.443 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.47646 -1.58875 0.29165 -0.28695 -1.05433 DIIS coeff's: 1.37891 1.18825 -1.76451 0.06358 -0.07143 DIIS coeff's: 0.00098 0.14701 0.62975 -0.37164 -0.62716 DIIS coeff's: 1.05659 -0.35314 -0.08530 -0.02997 Cosine: 0.529 > 0.500 Length: 3.226 GDIIS step was calculated using 19 of the last 51 vectors. Iteration 1 RMS(Cart)= 0.02003719 RMS(Int)= 0.00005285 Iteration 2 RMS(Cart)= 0.00010447 RMS(Int)= 0.00003399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02384 -0.00062 0.00240 -0.00017 0.00223 3.02607 R2 3.07878 -0.00035 -0.00059 -0.00022 -0.00081 3.07797 R3 2.98615 -0.00016 -0.00054 0.00024 -0.00030 2.98585 R4 2.82695 0.00007 -0.00038 0.00001 -0.00038 2.82657 R5 3.14058 0.00064 -0.00052 0.00021 -0.00031 3.14028 R6 3.01759 0.00015 -0.00006 0.00008 0.00002 3.01761 R7 3.03390 0.00007 0.00012 0.00005 0.00017 3.03407 R8 2.77964 0.00002 0.00008 0.00004 0.00012 2.77976 R9 3.13500 -0.00018 -0.00036 0.00038 0.00002 3.13502 R10 2.99771 0.00018 0.00053 -0.00013 0.00040 2.99811 R11 3.00092 -0.00015 0.00031 -0.00008 0.00023 3.00115 R12 2.80930 0.00004 0.00007 -0.00004 0.00003 2.80933 R13 2.73957 0.00077 0.00018 0.00027 0.00045 2.74003 R14 1.87112 0.00014 0.00053 -0.00008 0.00045 1.87157 R15 1.86839 0.00006 -0.00076 0.00012 -0.00064 1.86775 R16 1.85737 -0.00004 -0.00036 -0.00004 -0.00040 1.85697 R17 1.83825 -0.00003 -0.00003 0.00002 -0.00001 1.83824 R18 2.68256 0.00001 0.00013 -0.00004 0.00009 2.68265 R19 1.83349 0.00000 0.00003 -0.00003 -0.00001 1.83349 R20 2.70071 0.00032 -0.00011 -0.00029 -0.00040 2.70031 R21 2.71052 0.00030 0.00017 -0.00001 0.00016 2.71068 R22 2.30342 0.00009 0.00045 -0.00003 0.00043 2.30385 R23 2.60613 0.00085 -0.00102 0.00018 -0.00084 2.60528 R24 1.91638 0.00008 -0.00014 0.00011 -0.00003 1.91635 R25 1.91269 0.00022 -0.00005 0.00013 0.00008 1.91277 R26 2.74062 0.00018 -0.00002 0.00044 0.00042 2.74104 R27 2.59812 0.00029 -0.00012 0.00010 0.00001 2.59813 R28 2.63845 0.00000 -0.00036 0.00017 -0.00017 2.63828 R29 2.64051 -0.00016 -0.00016 -0.00038 -0.00055 2.63997 R30 2.60524 0.00005 -0.00028 -0.00011 -0.00039 2.60485 R31 1.91778 0.00003 -0.00030 -0.00004 -0.00034 1.91744 R32 2.44673 -0.00012 0.00034 0.00007 0.00041 2.44714 R33 2.68040 -0.00060 -0.00219 0.00003 -0.00215 2.67825 R34 2.61682 -0.00022 -0.00052 0.00013 -0.00043 2.61640 R35 2.46357 -0.00014 0.00024 -0.00004 0.00020 2.46377 R36 2.88341 -0.00006 -0.00034 -0.00009 -0.00044 2.88297 R37 2.06777 -0.00002 -0.00010 -0.00003 -0.00013 2.06764 R38 2.06853 -0.00002 0.00004 0.00003 0.00007 2.06860 R39 2.90321 -0.00008 0.00012 0.00001 0.00012 2.90333 R40 2.07151 -0.00001 0.00002 -0.00003 -0.00002 2.07150 R41 2.92536 -0.00000 -0.00024 0.00027 0.00003 2.92538 R42 2.07240 -0.00001 0.00001 -0.00003 -0.00001 2.07239 R43 2.88758 -0.00030 -0.00016 -0.00000 -0.00016 2.88742 R44 2.07894 -0.00001 -0.00002 -0.00002 -0.00005 2.07890 R45 2.06332 0.00001 -0.00001 -0.00000 -0.00001 2.06331 R46 2.06873 -0.00000 0.00005 -0.00001 0.00004 2.06877 R47 2.60303 0.00021 0.00021 -0.00000 0.00020 2.60323 R48 2.77647 -0.00000 0.00050 0.00005 0.00056 2.77704 R49 2.04574 0.00001 -0.00003 -0.00001 -0.00004 2.04569 A1 1.82826 -0.00009 -0.00075 -0.00011 -0.00086 1.82740 A2 1.78989 -0.00009 0.00045 -0.00047 -0.00001 1.78988 A3 1.97911 0.00024 -0.00036 0.00026 -0.00009 1.97902 A4 1.84646 -0.00010 0.00005 0.00003 0.00009 1.84654 A5 1.91969 -0.00004 0.00035 0.00017 0.00052 1.92021 A6 2.07903 0.00005 0.00012 0.00005 0.00018 2.07921 A7 1.70091 0.00035 0.00301 0.00029 0.00329 1.70420 A8 1.79716 0.00066 -0.00050 0.00013 -0.00036 1.79679 A9 2.00235 -0.00069 -0.00056 -0.00030 -0.00087 2.00148 A10 1.79481 -0.00040 -0.00176 0.00005 -0.00171 1.79310 A11 2.05123 0.00007 -0.00079 0.00003 -0.00076 2.05048 A12 2.06504 0.00013 0.00089 -0.00010 0.00079 2.06583 A13 1.81152 -0.00003 0.00037 -0.00008 0.00028 1.81180 A14 1.81327 0.00001 0.00050 -0.00004 0.00046 1.81372 A15 1.89236 0.00005 -0.00040 0.00004 -0.00035 1.89201 A16 1.77341 0.00001 -0.00104 -0.00003 -0.00107 1.77234 A17 2.09055 -0.00003 -0.00016 0.00002 -0.00014 2.09041 A18 2.05071 -0.00001 0.00082 0.00006 0.00088 2.05159 A19 2.13146 0.00108 -0.00097 0.00057 -0.00040 2.13105 A20 1.99461 0.00019 -0.00023 0.00017 -0.00006 1.99455 A21 2.10072 -0.00070 -0.00241 0.00060 -0.00181 2.09891 A22 1.91052 -0.00013 -0.00117 -0.00008 -0.00126 1.90926 A23 1.92169 0.00000 0.00054 0.00017 0.00071 1.92241 A24 1.92865 -0.00002 -0.00008 -0.00013 -0.00021 1.92844 A25 1.94514 0.00002 0.00062 0.00014 0.00076 1.94590 A26 1.90044 -0.00002 0.00018 -0.00019 -0.00001 1.90043 A27 1.92995 -0.00018 -0.00000 0.00008 0.00010 1.93005 A28 2.05689 -0.00010 0.00068 -0.00002 0.00049 2.05738 A29 1.94961 0.00006 0.00072 0.00008 0.00063 1.95024 A30 1.99587 -0.00004 -0.00029 -0.00016 -0.00069 1.99518 A31 2.26138 0.00085 0.00011 -0.00006 -0.00017 2.26121 A32 2.18999 -0.00078 0.00054 0.00006 0.00038 2.19037 A33 1.82688 -0.00008 0.00012 0.00003 0.00007 1.82694 A34 1.99598 -0.00004 0.00043 0.00017 0.00069 1.99667 A35 2.08673 0.00006 0.00070 0.00075 0.00154 2.08826 A36 2.07970 0.00013 0.00036 0.00034 0.00076 2.08046 A37 2.13576 0.00007 0.00044 0.00003 0.00051 2.13626 A38 1.83523 0.00000 0.00012 0.00005 0.00016 1.83538 A39 1.89213 -0.00007 0.00150 -0.00012 0.00138 1.89351 A40 1.91639 -0.00045 -0.00037 -0.00011 -0.00047 1.91591 A41 1.87057 0.00046 -0.00069 0.00018 -0.00051 1.87006 A42 1.92803 0.00007 0.00001 -0.00011 -0.00009 1.92794 A43 1.94432 -0.00002 -0.00051 0.00025 -0.00026 1.94406 A44 1.91138 0.00000 0.00003 -0.00008 -0.00005 1.91132 A45 1.89376 0.00088 0.00011 -0.00020 -0.00009 1.89367 A46 1.83536 0.00012 0.00026 0.00005 0.00032 1.83569 A47 1.91477 -0.00045 -0.00016 -0.00000 -0.00017 1.91460 A48 2.01869 -0.00105 -0.00069 -0.00028 -0.00097 2.01773 A49 1.87068 0.00011 0.00036 0.00024 0.00060 1.87128 A50 1.92919 0.00039 0.00011 0.00018 0.00029 1.92947 A51 1.92475 -0.00006 0.00021 0.00017 0.00038 1.92513 A52 1.85481 -0.00007 0.00001 0.00020 0.00023 1.85503 A53 1.87979 0.00027 -0.00005 0.00001 -0.00005 1.87974 A54 1.94959 0.00028 -0.00012 -0.00020 -0.00033 1.94925 A55 1.90824 -0.00020 0.00033 0.00006 0.00038 1.90862 A56 1.94492 -0.00021 -0.00036 -0.00023 -0.00060 1.94433 A57 1.95491 -0.00014 -0.00034 0.00004 -0.00030 1.95461 A58 1.86504 -0.00019 -0.00020 0.00029 0.00009 1.86513 A59 1.94184 0.00005 0.00001 -0.00002 -0.00001 1.94183 A60 1.77432 0.00027 0.00037 -0.00008 0.00030 1.77462 A61 1.95419 -0.00001 0.00010 -0.00009 0.00001 1.95420 A62 1.96583 0.00001 0.00007 -0.00013 -0.00006 1.96576 A63 1.77680 0.00001 0.00012 0.00036 0.00049 1.77730 A64 1.97262 0.00008 -0.00003 0.00001 -0.00002 1.97259 A65 1.91857 -0.00007 -0.00024 -0.00003 -0.00028 1.91829 A66 1.95049 -0.00013 0.00003 -0.00008 -0.00005 1.95044 A67 1.94181 0.00013 0.00024 -0.00019 0.00005 1.94186 A68 1.90163 -0.00000 -0.00010 -0.00006 -0.00016 1.90147 A69 1.98810 0.00018 0.00057 0.00006 0.00063 1.98873 A70 2.10092 -0.00032 0.00015 -0.00002 0.00012 2.10105 A71 2.19387 0.00015 -0.00071 -0.00005 -0.00075 2.19312 A72 2.25559 0.00041 0.00035 0.00004 0.00035 2.25594 A73 1.87058 -0.00017 -0.00008 -0.00002 -0.00005 1.87053 A74 2.15702 -0.00024 -0.00027 -0.00002 -0.00030 2.15672 A75 2.11504 0.00006 0.00040 0.00002 0.00041 2.11545 A76 2.17841 -0.00004 -0.00079 0.00003 -0.00077 2.17764 A77 1.98971 -0.00002 0.00039 -0.00005 0.00037 1.99007 A78 1.91733 0.00012 -0.00004 0.00000 -0.00004 1.91729 A79 2.27550 -0.00021 0.00048 0.00005 0.00053 2.27603 A80 2.09011 0.00010 -0.00051 -0.00004 -0.00050 2.08961 A81 1.97473 0.00014 -0.00013 -0.00006 -0.00013 1.97459 A82 2.10594 -0.00007 0.00026 0.00001 0.00024 2.10618 A83 2.20249 -0.00007 -0.00014 0.00006 -0.00010 2.20239 D1 -1.80307 0.00010 0.00159 -0.00103 0.00056 -1.80251 D2 2.55496 0.00027 0.00162 -0.00086 0.00076 2.55572 D3 0.29027 0.00012 0.00132 -0.00074 0.00059 0.29086 D4 -3.11747 0.00007 -0.00172 -0.00013 -0.00185 -3.11933 D5 -1.23354 -0.00010 -0.00147 -0.00068 -0.00216 -1.23569 D6 1.03312 -0.00014 -0.00104 -0.00048 -0.00152 1.03160 D7 2.71531 -0.00013 0.00168 0.00089 0.00257 2.71789 D8 0.80389 0.00004 0.00231 0.00118 0.00349 0.80737 D9 -1.36642 0.00014 0.00170 0.00088 0.00258 -1.36385 D10 -2.73261 0.00051 -0.00178 0.00143 -0.00035 -2.73296 D11 -0.89876 0.00031 -0.00290 0.00159 -0.00131 -0.90007 D12 1.36911 0.00053 -0.00253 0.00136 -0.00117 1.36794 D13 -2.74771 0.00129 0.01405 0.00270 0.01674 -2.73097 D14 1.69963 0.00058 0.01409 0.00247 0.01657 1.71620 D15 -0.60184 0.00072 0.01507 0.00254 0.01762 -0.58422 D16 0.96776 -0.00029 0.00467 -0.00125 0.00342 0.97118 D17 2.72872 0.00015 0.00725 -0.00090 0.00635 2.73507 D18 -1.26123 -0.00002 0.00524 -0.00089 0.00434 -1.25688 D19 -1.34773 0.00017 -0.00286 0.00065 -0.00222 -1.34995 D20 3.08694 0.00016 -0.00201 0.00072 -0.00130 3.08564 D21 0.89286 0.00014 -0.00306 0.00064 -0.00242 0.89044 D22 0.84268 -0.00001 0.00275 -0.00045 0.00229 0.84497 D23 2.72113 0.00000 0.00304 -0.00053 0.00252 2.72365 D24 -1.26962 -0.00003 0.00307 -0.00045 0.00262 -1.26700 D25 -1.80532 -0.00001 0.01171 0.00165 0.01337 -1.79196 D26 2.60077 0.00002 0.01152 0.00176 0.01328 2.61405 D27 0.28420 0.00005 0.01207 0.00171 0.01377 0.29798 D28 2.51406 0.00015 -0.00325 -0.00147 -0.00471 2.50935 D29 0.40627 0.00037 -0.00398 -0.00119 -0.00517 0.40110 D30 -1.66847 0.00035 -0.00341 -0.00114 -0.00455 -1.67301 D31 -1.16015 0.00008 -0.00114 -0.00124 -0.00238 -1.16253 D32 -3.08882 -0.00007 -0.00131 -0.00133 -0.00264 -3.09146 D33 1.04194 0.00001 -0.00127 -0.00134 -0.00261 1.03933 D34 -2.50033 0.00067 0.00138 0.00036 0.00175 -2.49859 D35 -0.33054 -0.00002 0.00078 -0.00005 0.00073 -0.32980 D36 1.74442 0.00028 0.00098 0.00018 0.00117 1.74558 D37 2.03005 0.00045 -0.00018 0.00057 0.00039 2.03044 D38 -0.08590 0.00019 -0.00016 0.00060 0.00044 -0.08546 D39 -2.17202 0.00034 0.00029 0.00075 0.00104 -2.17098 D40 0.62562 0.00007 -0.00222 0.00034 -0.00196 0.62366 D41 -2.54060 0.00022 -0.00218 0.00030 -0.00196 -2.54256 D42 2.98922 -0.00004 -0.00200 0.00016 -0.00177 2.98744 D43 -0.17701 0.00011 -0.00197 0.00012 -0.00177 -0.17878 D44 0.54945 0.00052 -0.00715 -0.00128 -0.00844 0.54101 D45 -1.50693 0.00039 -0.00713 -0.00102 -0.00817 -1.51510 D46 2.61602 0.00052 -0.00709 -0.00125 -0.00835 2.60767 D47 -2.71552 0.00033 -0.00401 -0.00095 -0.00494 -2.72046 D48 1.51128 0.00020 -0.00399 -0.00069 -0.00468 1.50661 D49 -0.64895 0.00033 -0.00395 -0.00092 -0.00486 -0.65381 D50 -0.11226 0.00003 0.00257 0.00022 0.00281 -0.10945 D51 3.03149 -0.00016 0.00275 0.00012 0.00287 3.03436 D52 3.13311 0.00025 -0.00011 -0.00005 -0.00015 3.13296 D53 -0.00632 0.00006 0.00006 -0.00016 -0.00009 -0.00641 D54 -3.03425 -0.00005 -0.00269 -0.00003 -0.00269 -3.03695 D55 0.11424 0.00004 -0.00273 -0.00067 -0.00338 0.11085 D56 0.00912 -0.00013 -0.00015 0.00023 0.00007 0.00919 D57 -3.12557 -0.00004 -0.00019 -0.00042 -0.00062 -3.12620 D58 3.01405 0.00036 -0.00009 0.00067 0.00057 3.01462 D59 -0.10137 0.00022 -0.00014 0.00071 0.00055 -0.10082 D60 0.38460 0.00003 -0.00361 -0.00188 -0.00550 0.37909 D61 -2.73083 -0.00012 -0.00366 -0.00184 -0.00552 -2.73635 D62 -3.07738 -0.00032 0.00034 -0.00100 -0.00065 -3.07803 D63 0.06174 -0.00010 0.00016 -0.00089 -0.00073 0.06102 D64 -0.44570 -0.00001 0.00399 0.00167 0.00563 -0.44007 D65 2.69342 0.00021 0.00381 0.00178 0.00556 2.69898 D66 -3.02201 -0.00027 0.00052 0.00013 0.00064 -3.02137 D67 0.09185 -0.00011 0.00058 0.00008 0.00066 0.09251 D68 3.11351 0.00004 -0.00123 -0.00055 -0.00178 3.11173 D69 -0.03543 -0.00011 -0.00091 -0.00068 -0.00157 -0.03700 D70 0.00345 -0.00011 -0.00013 0.00009 -0.00004 0.00341 D71 -3.11393 -0.00015 0.00066 -0.00033 0.00034 -3.11360 D72 -0.00780 0.00014 0.00017 -0.00020 -0.00002 -0.00782 D73 3.12643 0.00005 0.00022 0.00049 0.00072 3.12715 D74 0.84826 0.00075 0.00275 0.00018 0.00294 0.85120 D75 2.90675 0.00080 0.00285 0.00041 0.00326 2.91001 D76 -1.21548 0.00058 0.00251 0.00003 0.00254 -1.21293 D77 2.94882 0.00020 0.00327 -0.00009 0.00318 2.95199 D78 -1.27588 0.00025 0.00337 0.00014 0.00350 -1.27239 D79 0.88508 0.00003 0.00302 -0.00025 0.00277 0.88786 D80 -1.20588 0.00024 0.00297 -0.00011 0.00286 -1.20301 D81 0.85261 0.00029 0.00307 0.00012 0.00318 0.85580 D82 3.01358 0.00007 0.00273 -0.00027 0.00246 3.01604 D83 0.61019 -0.00011 -0.00110 -0.00043 -0.00154 0.60866 D84 2.70483 -0.00023 -0.00101 -0.00030 -0.00131 2.70352 D85 -1.44959 -0.00023 -0.00133 -0.00040 -0.00173 -1.45132 D86 2.69879 0.00047 -0.00118 -0.00081 -0.00199 2.69680 D87 -1.48976 0.00035 -0.00108 -0.00068 -0.00176 -1.49152 D88 0.63900 0.00035 -0.00141 -0.00077 -0.00218 0.63682 D89 -1.45507 0.00014 -0.00112 -0.00055 -0.00167 -1.45674 D90 0.63956 0.00002 -0.00102 -0.00042 -0.00144 0.63812 D91 2.76832 0.00002 -0.00135 -0.00051 -0.00186 2.76646 D92 -1.52206 -0.00008 -0.00031 -0.00124 -0.00155 -1.52361 D93 0.46333 -0.00021 -0.00048 -0.00093 -0.00141 0.46193 D94 2.56578 -0.00003 -0.00013 -0.00117 -0.00130 2.56448 D95 2.66118 -0.00013 -0.00051 -0.00146 -0.00197 2.65922 D96 -1.63661 -0.00025 -0.00068 -0.00115 -0.00182 -1.63844 D97 0.46584 -0.00008 -0.00033 -0.00139 -0.00172 0.46412 D98 0.52104 0.00008 -0.00056 -0.00122 -0.00178 0.51925 D99 2.50643 -0.00004 -0.00073 -0.00091 -0.00164 2.50479 D100 -1.67431 0.00013 -0.00038 -0.00116 -0.00154 -1.67585 D101 1.41388 0.00006 0.00065 0.00098 0.00163 1.41551 D102 -0.69626 0.00002 0.00060 0.00079 0.00139 -0.69487 D103 -2.82626 0.00003 0.00053 0.00106 0.00159 -2.82467 D104 -0.63757 0.00016 0.00094 0.00086 0.00179 -0.63577 D105 -2.74771 0.00013 0.00089 0.00067 0.00155 -2.74615 D106 1.40547 0.00014 0.00082 0.00094 0.00176 1.40723 D107 -2.73182 -0.00000 0.00056 0.00108 0.00164 -2.73019 D108 1.44122 -0.00003 0.00051 0.00089 0.00140 1.44262 D109 -0.68879 -0.00003 0.00045 0.00116 0.00160 -0.68718 D110 0.00205 0.00003 0.00004 0.00005 0.00008 0.00213 D111 3.12240 0.00006 -0.00062 0.00042 -0.00023 3.12217 D112 -3.13754 -0.00015 0.00016 -0.00005 0.00014 -3.13740 D113 -0.01719 -0.00012 -0.00050 0.00032 -0.00017 -0.01736 D114 -0.03377 0.00012 0.00032 0.00080 0.00112 -0.03265 D115 3.13405 0.00007 0.00116 0.00035 0.00152 3.13557 D116 3.11549 0.00027 -0.00003 0.00093 0.00090 3.11639 D117 0.00012 0.00022 0.00081 0.00048 0.00130 0.00142 Item Value Threshold Converged? Maximum Force 0.001286 0.002500 YES RMS Force 0.000288 0.001667 YES Maximum Displacement 0.088792 0.010000 NO RMS Displacement 0.020020 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.855496 0.000000 3 P 2.761757 5.220247 0.000000 4 O 1.601327 1.661763 4.093088 0.000000 5 O 1.628791 3.725509 1.658980 2.557557 0.000000 6 O 3.963766 1.596849 6.482846 2.453015 4.903853 7 O 1.580044 3.996836 3.255751 2.482051 2.559471 8 O 3.146596 1.605561 5.617560 2.556362 4.411022 9 O 3.302388 5.343729 1.586530 4.637974 2.554540 10 O 4.061896 6.160730 1.588140 5.099576 2.557719 11 O 8.564831 6.188060 10.719961 6.966280 9.061676 12 O 6.256219 4.305381 8.719093 4.712084 7.108920 13 O 1.495758 3.104639 3.170003 2.589063 2.560932 14 O 3.559958 1.470986 5.299247 2.639379 3.865875 15 O 3.064051 5.870952 1.486632 4.515895 2.553353 16 O 9.079868 8.252369 11.700224 8.335249 10.591086 17 N 4.698568 4.078624 7.369476 4.148119 6.285187 18 N 7.762107 6.012029 10.397443 6.386016 8.883605 19 N 5.837812 4.366632 8.581009 4.696769 7.198796 20 N 6.884983 6.092161 9.540542 6.194362 8.433075 21 N 9.230260 7.809889 11.900901 8.052745 10.511212 22 C 5.321343 2.643059 7.720570 3.815576 6.121326 23 C 7.591061 5.571885 10.113102 6.076129 8.515219 24 C 6.199265 3.835971 8.525945 4.604626 6.876601 25 C 7.675516 5.139948 9.991951 6.094345 8.344689 26 C 8.175447 5.761237 10.689621 6.635528 9.069816 27 C 5.787853 4.810288 8.504175 4.977592 7.304856 28 C 7.083469 5.556584 9.792076 5.868226 8.372767 29 C 8.047907 7.080284 10.717642 7.209893 9.534993 30 C 8.088625 6.784798 10.788983 7.008916 9.455257 31 C 9.023498 7.386832 11.656097 7.700413 10.174831 32 H 2.125232 4.837031 2.782775 3.327418 2.614961 33 H 2.721107 2.155871 4.970729 2.676263 3.980544 34 H 4.539984 6.766950 2.144862 5.550052 3.089345 35 H 2.876643 4.760932 2.138748 4.207332 2.624244 36 H 8.455951 6.110400 10.433687 6.880156 8.787417 37 H 4.210126 3.225946 6.911262 3.575464 5.760377 38 H 5.098288 4.819856 7.629147 4.827124 6.723542 39 H 5.087068 3.531522 7.800803 3.818609 6.349989 40 H 5.475315 2.690196 7.636638 4.050947 6.060788 41 H 5.832872 3.151776 8.352327 4.434732 6.814710 42 H 8.256126 6.371363 10.668560 6.732088 9.064744 43 H 6.073303 3.929282 8.165544 4.486132 6.507383 44 H 7.890089 5.170776 10.150389 6.359301 8.529417 45 H 9.260791 6.837499 11.758581 7.714081 10.131152 46 H 8.012421 5.535329 10.610541 6.548533 9.035361 47 H 9.833217 8.119395 12.411698 8.448881 10.892789 6 7 8 9 10 6 O 0.000000 7 O 4.675580 0.000000 8 O 2.501654 4.160338 0.000000 9 O 6.815963 4.192902 5.473747 0.000000 10 O 7.378437 4.566283 6.823760 2.459270 0.000000 11 O 4.863064 9.111852 7.166705 11.192162 11.176117 12 O 2.725480 6.494251 5.058578 9.312824 9.483356 13 O 4.455688 2.652311 2.740136 2.974482 4.597499 14 O 2.623314 4.949692 2.643022 5.222803 5.950721 15 O 6.961492 2.808856 6.082860 2.658841 2.629844 16 O 7.233939 8.588007 7.625821 12.144001 13.027132 17 N 3.710693 4.603796 3.203676 7.621564 8.752414 18 N 4.469141 7.726367 6.250545 10.968988 11.346638 19 N 3.167070 5.828814 4.161788 9.003431 9.739257 20 N 5.269839 6.543217 5.369436 9.899557 10.895081 21 N 6.386986 8.940732 7.722587 12.481226 12.984725 22 C 1.449961 6.118415 3.432161 7.947823 8.497169 23 C 3.976503 7.759086 6.126046 10.679241 10.907280 24 C 2.415143 6.766893 4.792444 8.970119 9.175280 25 C 3.788300 8.287857 5.938170 10.347519 10.604527 26 C 4.265833 8.595814 6.250544 11.068033 11.460184 27 C 3.986660 5.614709 4.187967 8.856188 9.811689 28 C 4.175754 6.972907 5.493584 10.298415 10.886184 29 C 6.021910 7.655994 6.535765 11.162561 12.008091 30 C 5.487571 7.810197 6.537073 11.303433 11.953861 31 C 5.857959 8.857931 7.540633 12.266434 12.623337 32 H 5.624127 0.990393 4.972294 3.852633 4.092452 33 H 3.350053 3.822263 0.988370 4.678940 6.260395 34 H 7.863585 4.746074 7.475494 3.283892 0.972757 35 H 6.263355 3.900972 4.674337 0.982668 3.307852 36 H 4.949034 9.097357 7.238298 10.897037 10.768461 37 H 3.037281 4.453036 2.232771 7.039087 8.258121 38 H 4.647234 4.906752 3.722441 7.791207 9.094421 39 H 2.250336 5.180618 3.620588 8.273563 8.882758 40 H 2.091166 6.493377 3.631969 7.736793 8.286497 41 H 2.058281 6.593360 3.432995 8.464407 9.251587 42 H 4.788698 8.339155 7.067150 11.343355 11.362924 43 H 2.735350 6.658544 5.168016 8.708593 8.648522 44 H 4.035746 8.677078 5.887515 10.346013 10.751344 45 H 5.351833 9.656850 7.316673 12.144985 12.495948 46 H 4.133276 8.482112 5.759023 10.866132 11.491374 47 H 6.546915 9.688462 8.404551 13.062973 13.294888 11 12 13 14 15 11 O 0.000000 12 O 3.101157 0.000000 13 O 9.239728 6.996853 0.000000 14 O 6.309368 5.104972 3.682518 0.000000 15 O 11.311329 9.012790 3.560903 6.268701 0.000000 16 O 8.881720 6.440561 9.268690 9.616008 11.296988 17 N 7.640122 4.795569 4.688235 5.500072 7.202361 18 N 4.350419 2.336897 8.347271 7.032736 10.462778 19 N 5.672799 2.868296 6.192728 5.655937 8.579242 20 N 7.945644 5.194817 6.993648 7.485867 9.236682 21 N 6.406253 4.552523 9.716659 8.977230 11.747766 22 C 3.746435 2.429736 5.692621 3.095641 8.318754 23 C 2.925588 1.428941 8.251077 6.355996 10.357852 24 C 2.461202 1.434430 6.834979 4.260456 9.050820 25 C 1.419598 2.387351 8.197979 5.382669 10.567533 26 C 2.368207 2.356235 8.647005 6.307459 11.097074 27 C 7.058774 4.228243 5.948182 6.203153 8.335078 28 C 5.392195 2.867555 7.536392 6.755712 9.756657 29 C 7.821234 5.283803 8.280821 8.431616 10.409610 30 C 6.517191 4.179858 8.481135 8.039512 10.614719 31 C 5.187662 3.648091 9.608365 8.426854 11.629609 32 H 10.023478 7.449570 3.005345 5.647097 1.972020 33 H 8.087415 5.950576 1.920772 2.964714 5.426094 34 H 11.536886 9.790953 5.248467 6.658192 2.683929 35 H 10.800347 8.839519 2.173070 4.756413 2.987277 36 H 0.970239 3.585076 9.159770 6.029434 11.120777 37 H 7.260731 4.600835 4.078224 4.593489 6.937019 38 H 8.621220 5.794126 4.886442 6.205039 7.346354 39 H 5.215511 2.279659 5.576541 4.807786 7.889562 40 H 3.964239 3.370075 5.755160 2.580958 8.414350 41 H 4.106522 2.780484 5.995422 3.726256 8.887282 42 H 2.810667 2.073517 9.044279 7.085239 10.893921 43 H 2.567277 2.053498 6.868631 4.144228 8.755858 44 H 2.087574 3.296864 8.249357 5.200505 10.837019 45 H 2.500753 3.299323 9.737272 7.321401 12.167167 46 H 3.313754 2.799359 8.308286 6.150971 11.005461 47 H 5.020323 4.086832 10.483696 9.058791 12.426149 16 17 18 19 20 16 O 0.000000 17 N 4.615984 0.000000 18 N 4.600071 4.798444 0.000000 19 N 4.089663 2.327175 2.487725 0.000000 20 N 2.299004 2.320232 4.090769 2.395350 0.000000 21 N 3.062914 5.453910 2.253739 3.580257 3.766027 22 C 7.545084 4.623466 4.202321 3.537716 5.804130 23 C 6.017439 5.426367 1.450494 3.173532 5.239908 24 C 7.578253 5.396976 3.518620 3.764727 6.156905 25 C 7.976126 6.440374 3.689503 4.572952 6.854034 26 C 6.744941 6.017080 2.527985 3.888886 5.935650 27 C 3.476339 1.378656 3.665928 1.397011 1.294969 28 C 3.597285 3.561183 1.374871 1.378426 2.731353 29 C 1.219144 3.639198 3.607940 2.871390 1.417266 30 C 2.385222 4.094876 2.215042 2.428538 2.421564 31 C 4.271325 5.738356 1.396120 3.551135 4.495689 32 H 9.375964 5.463609 8.684518 6.791765 7.371732 33 H 8.193569 3.626142 7.141983 4.957528 5.901054 34 H 13.268867 9.151419 11.622518 10.093001 11.207958 35 H 11.413697 6.850163 10.391350 8.328653 9.148051 36 H 9.673807 8.063607 5.163009 6.252806 8.593385 37 H 5.444913 1.014088 4.984479 2.536006 3.161418 38 H 4.612428 1.012196 5.625605 3.204934 2.421921 39 H 5.043423 2.518934 2.781776 1.014666 3.260807 40 H 8.589319 5.453137 5.232676 4.595527 6.799418 41 H 6.956166 4.283255 3.951386 3.161473 5.268741 42 H 6.594975 6.346585 2.060775 4.102305 6.050263 43 H 8.429039 6.050398 4.326974 4.584380 6.970211 44 H 8.543646 6.769444 4.528079 5.108734 7.326997 45 H 7.154512 6.975344 3.036789 4.786291 6.649789 46 H 6.256889 5.457034 2.652777 3.475146 5.360623 47 H 5.192294 6.779059 2.159427 4.542848 5.574591 21 22 23 24 25 21 N 0.000000 22 C 6.276477 0.000000 23 C 3.635129 3.408353 0.000000 24 C 5.758524 1.525602 2.353875 0.000000 25 C 5.814900 2.543450 2.378605 1.548046 0.000000 26 C 4.445497 3.224406 1.536377 2.385094 1.527955 27 C 4.087865 4.604810 4.541477 5.069555 5.916873 28 C 2.260550 4.232631 2.556226 4.009847 4.481585 29 C 2.591191 6.338578 4.970467 6.395947 6.870122 30 C 1.384537 5.579712 3.637130 5.356894 5.685868 31 C 1.303769 5.568626 2.530802 4.813846 4.741852 32 H 9.845661 7.057864 8.722076 7.704835 9.233795 33 H 8.529292 4.362386 7.059485 5.701745 6.889857 34 H 13.212133 9.019635 11.207959 9.579393 11.037014 35 H 11.848357 7.394880 10.164531 8.513062 9.863626 36 H 7.285210 3.860608 3.716085 2.684837 1.961710 37 H 5.967330 3.946598 5.366159 4.939123 6.003374 38 H 5.988941 5.561360 6.360245 6.393566 7.398659 39 H 4.313470 2.810409 3.027513 3.067959 4.142409 40 H 7.326639 1.094146 4.315919 2.166042 2.898951 41 H 5.836229 1.094655 3.398952 2.177998 2.723859 42 H 3.928597 4.243827 1.096189 2.941600 2.816651 43 H 6.572714 2.153867 3.100595 1.096660 2.199568 44 H 6.562483 2.613575 3.350706 2.209253 1.100104 45 H 4.604959 4.264600 2.205599 3.347899 2.182500 46 H 4.332234 3.113517 2.168980 2.800946 2.178579 47 H 2.130338 6.116537 2.804256 5.155894 4.853928 26 27 28 29 30 26 C 0.000000 27 C 5.213373 0.000000 28 C 3.438081 2.332971 0.000000 29 C 5.722013 2.377468 2.462696 0.000000 30 C 4.459727 2.721152 1.377570 1.469546 0.000000 31 C 3.400937 4.455307 2.193635 3.580916 2.135621 32 H 9.574340 6.510120 7.923667 8.497789 8.715162 33 H 7.232529 4.794300 6.319540 7.158760 7.295223 34 H 11.864651 10.164010 11.185286 12.276777 12.217448 35 H 10.507198 8.119145 9.656604 10.442608 10.634268 36 H 3.225088 7.619995 6.124641 8.576355 7.317158 37 H 5.772381 2.058295 3.891096 4.406417 4.658038 38 H 6.920034 1.989727 4.317220 3.837973 4.605170 39 H 3.788730 2.093707 2.072285 3.829031 3.299030 40 H 3.907131 5.583695 5.314698 7.388311 6.652333 41 H 2.980120 4.153732 3.839902 5.784297 5.094517 42 H 2.178185 5.434555 3.340085 5.634889 4.229239 43 H 3.291592 5.845344 4.864957 7.244444 6.208454 44 H 2.199642 6.362294 5.166165 7.440836 6.354381 45 H 1.091859 6.069559 4.113417 6.244393 4.911796 46 H 1.094746 4.669482 3.172500 5.239230 4.139994 47 H 3.544023 5.519703 3.222903 4.610029 3.193297 31 32 33 34 35 31 C 0.000000 32 H 9.790997 0.000000 33 H 8.412337 4.501978 0.000000 34 H 12.856273 4.169025 6.947129 0.000000 35 H 11.682490 3.720960 3.819016 4.113227 0.000000 36 H 6.078189 9.969918 8.111142 11.135391 10.567272 37 H 6.077331 5.342692 2.755231 8.741077 6.239928 38 H 6.441385 5.657968 3.942266 9.494534 6.979788 39 H 4.042139 6.163999 4.440288 9.237939 7.653171 40 H 6.577130 7.374589 4.469897 8.876349 7.223494 41 H 5.248479 7.551996 4.414141 9.807812 7.814260 42 H 2.680397 9.270752 7.978197 11.595044 10.895044 43 H 5.578754 7.538502 5.986735 9.006896 8.362609 44 H 5.570914 9.613253 6.826844 11.264612 9.832255 45 H 3.499564 10.633503 8.301700 12.887351 11.589913 46 H 3.542804 9.470603 6.744501 11.953232 10.227901 47 H 1.082534 10.616549 9.300349 13.505092 12.515641 36 37 38 39 40 36 H 0.000000 37 H 7.603462 0.000000 38 H 9.056058 1.702416 0.000000 39 H 5.674118 2.456415 3.515201 0.000000 40 H 3.844766 4.661571 6.339893 3.861445 0.000000 41 H 4.402303 3.618318 5.158668 2.713298 1.787584 42 H 3.603550 6.340593 7.279359 3.925902 5.060170 43 H 2.439946 5.574418 7.053971 3.764710 2.437782 44 H 2.342560 6.209012 7.683764 4.699106 2.627682 45 H 3.440380 6.782794 7.844746 4.794183 4.848530 46 H 4.079093 5.183811 6.292119 3.539737 3.825422 47 H 5.936866 7.071778 7.508253 4.923905 7.057227 41 42 43 44 45 41 H 0.000000 42 H 4.386204 0.000000 43 H 3.072161 3.392044 0.000000 44 H 2.639509 3.879017 2.805402 0.000000 45 H 3.993445 2.433177 4.125360 2.710421 0.000000 46 H 2.509412 3.056389 3.852414 2.446301 1.779554 47 H 5.869038 2.567271 5.830521 5.718744 3.345097 46 47 46 H 0.000000 47 H 3.914086 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.262134 -0.543519 -0.131175 2 15 0 1.204441 1.053632 1.038812 3 15 0 5.952810 -0.261227 -0.686039 4 8 0 1.923203 0.323844 -0.269716 5 8 0 4.443535 0.427444 -0.691961 6 8 0 -0.271727 1.158884 0.438998 7 8 0 3.063760 -1.659550 -1.231930 8 8 0 1.072774 -0.149144 2.094188 9 8 0 6.399441 -0.181509 0.834238 10 8 0 6.880100 0.845038 -1.348233 11 8 0 -3.679665 4.443338 -0.678014 12 8 0 -2.568534 1.562989 -0.971541 13 8 0 3.561061 -0.953588 1.275871 14 8 0 1.849465 2.300753 1.477486 15 8 0 5.868527 -1.582430 -1.362347 16 8 0 -4.998427 -4.306197 0.091048 17 7 0 -0.872273 -2.456645 1.019118 18 7 0 -4.434790 0.162213 -0.845048 19 7 0 -2.543058 -1.038838 0.235509 20 7 0 -2.973173 -3.361782 0.631276 21 7 0 -5.872649 -1.568829 -0.969136 22 6 0 -1.196430 2.154838 0.944357 23 6 0 -3.995629 1.543469 -0.901607 24 6 0 -2.041752 2.664596 -0.218844 25 6 0 -3.263630 3.476814 0.274878 26 6 0 -4.350225 2.403583 0.321062 27 6 0 -2.189627 -2.330764 0.632566 28 6 0 -3.808522 -0.934107 -0.300859 29 6 0 -4.289973 -3.314194 0.109339 30 6 0 -4.692697 -1.987653 -0.378170 31 6 0 -5.690154 -0.306071 -1.237378 32 1 0 3.948298 -2.005519 -1.512603 33 1 0 1.957953 -0.557592 2.256991 34 1 0 7.090346 0.627090 -2.272652 35 1 0 5.684028 -0.512854 1.420779 36 1 0 -2.987269 5.117497 -0.764396 37 1 0 -0.445469 -1.678242 1.509326 38 1 0 -0.687940 -3.361592 1.433406 39 1 0 -1.822258 -0.391707 -0.066509 40 1 0 -0.639908 2.978043 1.402366 41 1 0 -1.815253 1.665170 1.703009 42 1 0 -4.416321 1.980555 -1.814627 43 1 0 -1.412409 3.258282 -0.892735 44 1 0 -3.081796 3.937628 1.257128 45 1 0 -5.350387 2.837601 0.262232 46 1 0 -4.276474 1.803016 1.233395 47 1 0 -6.400591 0.354459 -1.717856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2118250 0.0606196 0.0513083 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4082.2006036995 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67087118 A.U. after 12 cycles Convg = 0.2273D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001299799 RMS 0.000292102 Step number 78 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.15D+00 RLast= 4.82D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00248 0.00373 0.00398 0.00489 0.00510 Eigenvalues --- 0.00572 0.00744 0.01122 0.01185 0.01285 Eigenvalues --- 0.01580 0.01668 0.01981 0.02117 0.02314 Eigenvalues --- 0.02331 0.02578 0.02791 0.03035 0.03076 Eigenvalues --- 0.03208 0.03274 0.03523 0.03704 0.04272 Eigenvalues --- 0.04409 0.04597 0.04962 0.05212 0.05401 Eigenvalues --- 0.05590 0.05653 0.05914 0.05997 0.06225 Eigenvalues --- 0.06533 0.06893 0.07359 0.07572 0.08050 Eigenvalues --- 0.08568 0.10016 0.11307 0.11737 0.12017 Eigenvalues --- 0.13870 0.14132 0.14390 0.14431 0.15063 Eigenvalues --- 0.15231 0.15593 0.15731 0.15942 0.15998 Eigenvalues --- 0.16064 0.16216 0.16407 0.16694 0.16952 Eigenvalues --- 0.17475 0.17763 0.18068 0.18561 0.19858 Eigenvalues --- 0.20054 0.20956 0.21463 0.22068 0.22437 Eigenvalues --- 0.22761 0.23701 0.24274 0.24469 0.24497 Eigenvalues --- 0.24974 0.24994 0.25210 0.25536 0.25904 Eigenvalues --- 0.26183 0.27616 0.27733 0.28255 0.31244 Eigenvalues --- 0.33764 0.33910 0.34070 0.34279 0.34317 Eigenvalues --- 0.34387 0.34473 0.34499 0.37409 0.38469 Eigenvalues --- 0.39612 0.40466 0.41794 0.44033 0.45094 Eigenvalues --- 0.45981 0.47654 0.50722 0.51081 0.51438 Eigenvalues --- 0.53705 0.55086 0.56181 0.57863 0.60131 Eigenvalues --- 0.61151 0.61296 0.62334 0.62588 0.64407 Eigenvalues --- 0.66889 0.70053 0.73539 0.75356 0.77167 Eigenvalues --- 0.79913 0.80160 0.81683 0.92000 0.93813 Eigenvalues --- 0.95855 0.98028 0.99667 0.99784 1.00774 Eigenvalues --- 1.01787 1.05295 1.19550 1.27182 2.29228 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.450 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.94154 -2.15227 -0.41848 1.86897 -1.31651 DIIS coeff's: -1.16617 1.97996 -0.49462 -0.23989 -0.00253 Cosine: 0.560 > 0.500 Length: 1.563 GDIIS step was calculated using 10 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.04745729 RMS(Int)= 0.00022458 Iteration 2 RMS(Cart)= 0.00055532 RMS(Int)= 0.00003299 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02607 -0.00127 0.00436 -0.00029 0.00407 3.03014 R2 3.07797 -0.00009 -0.00215 -0.00059 -0.00273 3.07524 R3 2.98585 0.00004 -0.00027 0.00032 0.00005 2.98590 R4 2.82657 0.00013 -0.00058 -0.00012 -0.00069 2.82588 R5 3.14028 0.00059 -0.00022 0.00020 -0.00002 3.14025 R6 3.01761 0.00015 0.00003 -0.00004 -0.00001 3.01760 R7 3.03407 -0.00004 0.00023 0.00014 0.00037 3.03444 R8 2.77976 0.00002 0.00022 0.00008 0.00030 2.78006 R9 3.13502 -0.00014 0.00050 0.00046 0.00097 3.13599 R10 2.99811 -0.00001 0.00075 -0.00016 0.00060 2.99870 R11 3.00115 -0.00028 0.00059 -0.00032 0.00027 3.00142 R12 2.80933 -0.00001 -0.00011 -0.00011 -0.00022 2.80911 R13 2.74003 0.00073 0.00078 0.00057 0.00136 2.74139 R14 1.87157 -0.00003 0.00041 -0.00013 0.00028 1.87186 R15 1.86775 0.00021 -0.00126 0.00025 -0.00101 1.86674 R16 1.85697 0.00007 -0.00041 -0.00022 -0.00062 1.85635 R17 1.83824 -0.00003 -0.00001 -0.00000 -0.00001 1.83824 R18 2.68265 0.00001 0.00020 -0.00005 0.00015 2.68280 R19 1.83349 0.00000 0.00002 -0.00005 -0.00003 1.83345 R20 2.70031 0.00034 -0.00065 -0.00005 -0.00070 2.69960 R21 2.71068 0.00027 0.00039 -0.00002 0.00036 2.71104 R22 2.30385 -0.00006 0.00078 -0.00000 0.00078 2.30463 R23 2.60528 0.00108 -0.00178 -0.00002 -0.00180 2.60348 R24 1.91635 0.00010 -0.00003 0.00007 0.00004 1.91639 R25 1.91277 0.00017 0.00005 0.00008 0.00013 1.91291 R26 2.74104 0.00020 0.00068 0.00038 0.00106 2.74210 R27 2.59813 0.00037 -0.00008 0.00016 0.00012 2.59825 R28 2.63828 0.00004 -0.00036 0.00007 -0.00026 2.63802 R29 2.63997 -0.00012 -0.00080 -0.00039 -0.00121 2.63876 R30 2.60485 0.00018 -0.00065 0.00005 -0.00061 2.60424 R31 1.91744 0.00009 -0.00057 -0.00005 -0.00062 1.91682 R32 2.44714 -0.00021 0.00078 0.00007 0.00084 2.44798 R33 2.67825 -0.00013 -0.00395 -0.00003 -0.00398 2.67427 R34 2.61640 -0.00014 -0.00073 0.00000 -0.00078 2.61562 R35 2.46377 -0.00020 0.00034 -0.00003 0.00030 2.46406 R36 2.88297 -0.00008 -0.00082 0.00000 -0.00082 2.88215 R37 2.06764 -0.00001 -0.00025 -0.00004 -0.00029 2.06735 R38 2.06860 -0.00004 0.00006 -0.00003 0.00003 2.06863 R39 2.90333 -0.00010 0.00008 -0.00005 0.00003 2.90336 R40 2.07150 -0.00001 -0.00003 0.00000 -0.00002 2.07147 R41 2.92538 0.00001 -0.00024 0.00046 0.00022 2.92560 R42 2.07239 -0.00001 -0.00002 -0.00004 -0.00006 2.07233 R43 2.88742 -0.00025 -0.00029 -0.00009 -0.00038 2.88704 R44 2.07890 -0.00001 -0.00008 -0.00005 -0.00012 2.07877 R45 2.06331 0.00001 -0.00003 0.00004 0.00001 2.06332 R46 2.06877 -0.00001 0.00007 -0.00005 0.00002 2.06879 R47 2.60323 0.00021 0.00043 -0.00001 0.00041 2.60364 R48 2.77704 -0.00008 0.00099 0.00010 0.00111 2.77815 R49 2.04569 0.00002 -0.00008 0.00003 -0.00005 2.04564 A1 1.82740 -0.00001 -0.00101 0.00053 -0.00048 1.82692 A2 1.78988 -0.00020 -0.00033 -0.00050 -0.00083 1.78905 A3 1.97902 0.00028 -0.00059 0.00005 -0.00055 1.97848 A4 1.84654 -0.00008 0.00035 0.00026 0.00061 1.84716 A5 1.92021 -0.00008 0.00134 -0.00012 0.00121 1.92142 A6 2.07921 0.00006 0.00006 -0.00012 -0.00008 2.07913 A7 1.70420 0.00003 0.00564 0.00080 0.00644 1.71065 A8 1.79679 0.00073 -0.00056 -0.00023 -0.00078 1.79601 A9 2.00148 -0.00062 -0.00142 -0.00100 -0.00243 1.99905 A10 1.79310 -0.00034 -0.00322 -0.00002 -0.00324 1.78986 A11 2.05048 0.00018 -0.00133 0.00046 -0.00088 2.04960 A12 2.06583 0.00009 0.00151 0.00009 0.00159 2.06742 A13 1.81180 -0.00000 -0.00002 0.00037 0.00035 1.81214 A14 1.81372 0.00001 0.00008 0.00015 0.00023 1.81395 A15 1.89201 0.00001 -0.00023 -0.00042 -0.00066 1.89136 A16 1.77234 0.00001 -0.00089 -0.00079 -0.00168 1.77066 A17 2.09041 0.00003 -0.00026 0.00018 -0.00008 2.09033 A18 2.05159 -0.00005 0.00125 0.00053 0.00178 2.05336 A19 2.13105 0.00099 -0.00252 0.00051 -0.00201 2.12904 A20 1.99455 0.00015 -0.00056 0.00066 0.00010 1.99465 A21 2.09891 -0.00031 -0.00358 0.00102 -0.00256 2.09635 A22 1.90926 0.00000 -0.00169 0.00065 -0.00105 1.90821 A23 1.92241 -0.00004 0.00059 0.00013 0.00072 1.92313 A24 1.92844 -0.00002 -0.00077 0.00023 -0.00054 1.92790 A25 1.94590 -0.00001 0.00093 0.00024 0.00118 1.94708 A26 1.90043 -0.00003 0.00015 -0.00035 -0.00020 1.90023 A27 1.93005 -0.00014 0.00021 -0.00008 0.00012 1.93017 A28 2.05738 -0.00008 0.00078 0.00166 0.00240 2.05978 A29 1.95024 -0.00002 0.00056 0.00131 0.00182 1.95207 A30 1.99518 0.00002 -0.00169 0.00218 0.00044 1.99562 A31 2.26121 0.00098 0.00035 0.00050 0.00055 2.26176 A32 2.19037 -0.00090 0.00071 -0.00037 0.00003 2.19040 A33 1.82694 -0.00010 0.00015 -0.00001 0.00003 1.82697 A34 1.99667 -0.00004 0.00094 0.00035 0.00136 1.99803 A35 2.08826 0.00005 0.00236 0.00065 0.00311 2.09137 A36 2.08046 0.00013 0.00095 0.00056 0.00160 2.08206 A37 2.13626 -0.00001 0.00092 -0.00005 0.00087 2.13713 A38 1.83538 -0.00001 0.00019 0.00006 0.00024 1.83563 A39 1.89351 -0.00035 0.00208 -0.00009 0.00199 1.89550 A40 1.91591 -0.00033 -0.00109 0.00004 -0.00105 1.91487 A41 1.87006 0.00053 -0.00072 -0.00011 -0.00084 1.86922 A42 1.92794 0.00016 0.00011 0.00012 0.00023 1.92817 A43 1.94406 0.00002 -0.00044 0.00019 -0.00025 1.94381 A44 1.91132 -0.00003 0.00002 -0.00015 -0.00013 1.91119 A45 1.89367 0.00091 0.00013 0.00064 0.00077 1.89444 A46 1.83569 0.00008 0.00048 -0.00001 0.00047 1.83615 A47 1.91460 -0.00043 -0.00033 0.00012 -0.00022 1.91438 A48 2.01773 -0.00101 -0.00205 -0.00038 -0.00243 2.01530 A49 1.87128 0.00007 0.00122 -0.00048 0.00074 1.87202 A50 1.92947 0.00040 0.00054 0.00017 0.00071 1.93019 A51 1.92513 -0.00012 0.00057 0.00008 0.00065 1.92578 A52 1.85503 -0.00007 0.00017 -0.00018 -0.00001 1.85503 A53 1.87974 0.00027 0.00005 -0.00018 -0.00013 1.87961 A54 1.94925 0.00031 -0.00032 -0.00028 -0.00060 1.94865 A55 1.90862 -0.00019 0.00036 0.00040 0.00076 1.90937 A56 1.94433 -0.00020 -0.00081 0.00015 -0.00067 1.94366 A57 1.95461 -0.00012 -0.00070 0.00047 -0.00023 1.95437 A58 1.86513 -0.00017 0.00024 0.00001 0.00026 1.86539 A59 1.94183 0.00004 0.00007 0.00005 0.00013 1.94196 A60 1.77462 0.00024 0.00028 -0.00031 -0.00004 1.77458 A61 1.95420 -0.00000 0.00007 -0.00006 0.00002 1.95422 A62 1.96576 0.00001 0.00005 -0.00019 -0.00014 1.96562 A63 1.77730 0.00003 0.00077 -0.00022 0.00056 1.77786 A64 1.97259 0.00008 -0.00009 0.00032 0.00023 1.97282 A65 1.91829 -0.00009 -0.00060 -0.00018 -0.00079 1.91750 A66 1.95044 -0.00015 0.00001 0.00012 0.00013 1.95057 A67 1.94186 0.00012 0.00012 -0.00025 -0.00013 1.94173 A68 1.90147 0.00001 -0.00017 0.00017 0.00001 1.90148 A69 1.98873 0.00016 0.00133 -0.00015 0.00118 1.98991 A70 2.10105 -0.00038 -0.00010 0.00018 0.00008 2.10113 A71 2.19312 0.00022 -0.00123 -0.00002 -0.00126 2.19185 A72 2.25594 0.00045 0.00060 0.00030 0.00083 2.25677 A73 1.87053 -0.00020 -0.00015 -0.00003 -0.00011 1.87041 A74 2.15672 -0.00025 -0.00039 -0.00027 -0.00072 2.15600 A75 2.11545 0.00004 0.00080 0.00005 0.00083 2.11627 A76 2.17764 0.00003 -0.00139 -0.00006 -0.00146 2.17618 A77 1.99007 -0.00007 0.00059 0.00001 0.00064 1.99071 A78 1.91729 0.00013 -0.00002 0.00001 -0.00003 1.91726 A79 2.27603 -0.00030 0.00094 -0.00008 0.00083 2.27687 A80 2.08961 0.00017 -0.00092 0.00008 -0.00081 2.08880 A81 1.97459 0.00017 -0.00017 -0.00004 -0.00014 1.97445 A82 2.10618 -0.00010 0.00044 -0.00005 0.00035 2.10653 A83 2.20239 -0.00008 -0.00026 0.00009 -0.00020 2.20219 D1 -1.80251 0.00004 -0.00276 -0.00286 -0.00562 -1.80813 D2 2.55572 0.00021 -0.00268 -0.00314 -0.00583 2.54989 D3 0.29086 0.00010 -0.00211 -0.00264 -0.00475 0.28611 D4 -3.11933 0.00017 -0.00552 0.00066 -0.00486 -3.12419 D5 -1.23569 -0.00009 -0.00614 0.00040 -0.00574 -1.24144 D6 1.03160 -0.00012 -0.00494 0.00035 -0.00458 1.02702 D7 2.71789 -0.00010 0.00756 0.00224 0.00980 2.72768 D8 0.80737 0.00001 0.00866 0.00176 0.01043 0.81780 D9 -1.36385 0.00014 0.00652 0.00179 0.00831 -1.35554 D10 -2.73296 0.00045 -0.00495 0.00159 -0.00335 -2.73632 D11 -0.90007 0.00024 -0.00688 0.00175 -0.00513 -0.90519 D12 1.36794 0.00051 -0.00635 0.00100 -0.00534 1.36260 D13 -2.73097 0.00130 0.03638 0.00534 0.04171 -2.68926 D14 1.71620 0.00060 0.03607 0.00536 0.04144 1.75764 D15 -0.58422 0.00065 0.03794 0.00490 0.04284 -0.54138 D16 0.97118 -0.00020 0.01194 -0.00205 0.00989 0.98107 D17 2.73507 -0.00006 0.01688 -0.00127 0.01562 2.75068 D18 -1.25688 -0.00006 0.01326 -0.00058 0.01268 -1.24420 D19 -1.34995 0.00018 -0.00316 0.00008 -0.00308 -1.35302 D20 3.08564 0.00016 -0.00222 0.00077 -0.00146 3.08419 D21 0.89044 0.00022 -0.00362 0.00028 -0.00334 0.88710 D22 0.84497 -0.00000 0.00364 0.00087 0.00452 0.84949 D23 2.72365 0.00001 0.00343 0.00089 0.00433 2.72797 D24 -1.26700 -0.00003 0.00413 0.00102 0.00515 -1.26186 D25 -1.79196 -0.00001 0.01383 0.00632 0.02016 -1.77180 D26 2.61405 -0.00002 0.01414 0.00613 0.02027 2.63432 D27 0.29798 -0.00002 0.01434 0.00621 0.02054 0.31852 D28 2.50935 0.00020 -0.01202 0.00266 -0.00936 2.49999 D29 0.40110 0.00042 -0.01279 0.00255 -0.01024 0.39086 D30 -1.67301 0.00033 -0.01179 0.00277 -0.00903 -1.68204 D31 -1.16253 0.00008 -0.00417 -0.00153 -0.00569 -1.16822 D32 -3.09146 -0.00006 -0.00429 -0.00139 -0.00568 -3.09714 D33 1.03933 0.00001 -0.00455 -0.00120 -0.00575 1.03358 D34 -2.49859 0.00064 0.00446 0.00006 0.00452 -2.49407 D35 -0.32980 -0.00001 0.00236 -0.00004 0.00232 -0.32748 D36 1.74558 0.00028 0.00310 0.00021 0.00331 1.74889 D37 2.03044 0.00044 -0.00094 -0.00105 -0.00199 2.02846 D38 -0.08546 0.00017 -0.00098 -0.00064 -0.00163 -0.08708 D39 -2.17098 0.00030 -0.00015 -0.00062 -0.00077 -2.17175 D40 0.62366 0.00007 -0.00251 -0.00472 -0.00725 0.61642 D41 -2.54256 0.00021 -0.00270 -0.00451 -0.00722 -2.54978 D42 2.98744 -0.00000 -0.00385 0.00207 -0.00176 2.98568 D43 -0.17878 0.00013 -0.00404 0.00228 -0.00174 -0.18052 D44 0.54101 0.00053 -0.01756 -0.00198 -0.01955 0.52146 D45 -1.51510 0.00041 -0.01697 -0.00219 -0.01917 -1.53427 D46 2.60767 0.00054 -0.01722 -0.00177 -0.01899 2.58867 D47 -2.72046 0.00032 -0.01101 -0.00049 -0.01149 -2.73195 D48 1.50661 0.00020 -0.01043 -0.00069 -0.01111 1.49550 D49 -0.65381 0.00033 -0.01067 -0.00027 -0.01093 -0.66474 D50 -0.10945 0.00001 0.00588 0.00119 0.00711 -0.10233 D51 3.03436 -0.00019 0.00570 0.00030 0.00604 3.04040 D52 3.13296 0.00025 0.00038 -0.00004 0.00034 3.13330 D53 -0.00641 0.00005 0.00019 -0.00093 -0.00074 -0.00715 D54 -3.03695 -0.00003 -0.00534 -0.00034 -0.00562 -3.04257 D55 0.11085 0.00005 -0.00606 -0.00146 -0.00747 0.10338 D56 0.00919 -0.00012 -0.00005 0.00088 0.00083 0.01001 D57 -3.12620 -0.00003 -0.00077 -0.00024 -0.00102 -3.12722 D58 3.01462 0.00035 0.00043 0.00171 0.00213 3.01675 D59 -0.10082 0.00021 0.00061 0.00148 0.00208 -0.09874 D60 0.37909 0.00004 -0.00900 -0.00152 -0.01051 0.36858 D61 -2.73635 -0.00010 -0.00882 -0.00175 -0.01056 -2.74691 D62 -3.07803 -0.00033 -0.00086 -0.00220 -0.00306 -3.08109 D63 0.06102 -0.00010 -0.00064 -0.00118 -0.00182 0.05919 D64 -0.44007 -0.00004 0.00896 0.00104 0.00998 -0.43009 D65 2.69898 0.00019 0.00918 0.00206 0.01122 2.71020 D66 -3.02137 -0.00028 0.00140 -0.00069 0.00071 -3.02067 D67 0.09251 -0.00012 0.00123 -0.00046 0.00077 0.09329 D68 3.11173 0.00006 -0.00331 -0.00064 -0.00396 3.10778 D69 -0.03700 -0.00009 -0.00274 -0.00087 -0.00360 -0.04061 D70 0.00341 -0.00010 0.00024 -0.00018 0.00006 0.00347 D71 -3.11360 -0.00015 0.00078 -0.00024 0.00053 -3.11306 D72 -0.00782 0.00014 -0.00012 -0.00044 -0.00055 -0.00838 D73 3.12715 0.00004 0.00065 0.00075 0.00142 3.12857 D74 0.85120 0.00070 0.00615 0.00248 0.00864 0.85984 D75 2.91001 0.00073 0.00656 0.00212 0.00867 2.91868 D76 -1.21293 0.00055 0.00553 0.00241 0.00794 -1.20499 D77 2.95199 0.00016 0.00620 0.00254 0.00875 2.96074 D78 -1.27239 0.00020 0.00660 0.00219 0.00878 -1.26360 D79 0.88786 0.00002 0.00558 0.00247 0.00805 0.89591 D80 -1.20301 0.00025 0.00601 0.00256 0.00858 -1.19444 D81 0.85580 0.00029 0.00641 0.00221 0.00861 0.86441 D82 3.01604 0.00011 0.00539 0.00249 0.00788 3.02392 D83 0.60866 -0.00012 -0.00265 0.00077 -0.00188 0.60677 D84 2.70352 -0.00024 -0.00221 0.00093 -0.00128 2.70225 D85 -1.45132 -0.00024 -0.00293 0.00124 -0.00169 -1.45301 D86 2.69680 0.00048 -0.00335 0.00134 -0.00201 2.69479 D87 -1.49152 0.00036 -0.00291 0.00150 -0.00140 -1.49292 D88 0.63682 0.00037 -0.00363 0.00181 -0.00181 0.63501 D89 -1.45674 0.00014 -0.00281 0.00055 -0.00226 -1.45900 D90 0.63812 0.00002 -0.00237 0.00071 -0.00165 0.63647 D91 2.76646 0.00002 -0.00308 0.00103 -0.00206 2.76440 D92 -1.52361 -0.00010 -0.00093 0.00101 0.00008 -1.52353 D93 0.46193 -0.00021 -0.00079 0.00105 0.00026 0.46219 D94 2.56448 -0.00005 -0.00054 0.00061 0.00008 2.56456 D95 2.65922 -0.00009 -0.00156 0.00119 -0.00037 2.65885 D96 -1.63844 -0.00020 -0.00142 0.00123 -0.00019 -1.63862 D97 0.46412 -0.00005 -0.00117 0.00080 -0.00037 0.46375 D98 0.51925 0.00008 -0.00120 0.00077 -0.00043 0.51882 D99 2.50479 -0.00003 -0.00105 0.00081 -0.00025 2.50454 D100 -1.67585 0.00012 -0.00080 0.00037 -0.00043 -1.67628 D101 1.41551 0.00007 0.00150 -0.00063 0.00086 1.41637 D102 -0.69487 0.00003 0.00115 -0.00094 0.00021 -0.69466 D103 -2.82467 0.00004 0.00127 -0.00107 0.00020 -2.82447 D104 -0.63577 0.00015 0.00206 -0.00102 0.00104 -0.63473 D105 -2.74615 0.00011 0.00171 -0.00133 0.00038 -2.74577 D106 1.40723 0.00012 0.00183 -0.00146 0.00037 1.40761 D107 -2.73019 0.00001 0.00178 -0.00067 0.00111 -2.72908 D108 1.44262 -0.00003 0.00143 -0.00098 0.00045 1.44307 D109 -0.68718 -0.00002 0.00156 -0.00111 0.00045 -0.68674 D110 0.00213 0.00003 -0.00027 0.00073 0.00045 0.00258 D111 3.12217 0.00007 -0.00071 0.00078 0.00006 3.12222 D112 -3.13740 -0.00016 -0.00047 -0.00010 -0.00055 -3.13795 D113 -0.01736 -0.00012 -0.00091 -0.00005 -0.00095 -0.01831 D114 -0.03265 0.00011 0.00256 0.00092 0.00347 -0.02918 D115 3.13557 0.00005 0.00312 0.00086 0.00398 3.13955 D116 3.11639 0.00026 0.00194 0.00116 0.00309 3.11948 D117 0.00142 0.00021 0.00251 0.00109 0.00360 0.00502 Item Value Threshold Converged? Maximum Force 0.001300 0.002500 YES RMS Force 0.000292 0.001667 YES Maximum Displacement 0.201490 0.010000 NO RMS Displacement 0.047433 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.855767 0.000000 3 P 2.761072 5.220395 0.000000 4 O 1.603479 1.661751 4.094298 0.000000 5 O 1.627344 3.727584 1.659493 2.557633 0.000000 6 O 3.971897 1.596845 6.488894 2.459900 4.909865 7 O 1.580071 3.995082 3.259516 2.482927 2.558923 8 O 3.147320 1.605755 5.620509 2.555708 4.415588 9 O 3.304609 5.341356 1.586845 4.638822 2.555541 10 O 4.061163 6.163482 1.588283 5.100329 2.558471 11 O 8.543627 6.181107 10.674870 6.944089 9.016824 12 O 6.275211 4.312243 8.734770 4.726480 7.121391 13 O 1.495390 3.102277 3.167720 2.590122 2.560509 14 O 3.554651 1.471144 5.292800 2.637454 3.864378 15 O 3.061225 5.869234 1.486516 4.517699 2.553087 16 O 9.184619 8.269222 11.825570 8.409797 10.694218 17 N 4.789809 4.100076 7.466956 4.214993 6.371358 18 N 7.817431 6.024032 10.453008 6.428564 8.930305 19 N 5.904870 4.382351 8.649325 4.749315 7.258491 20 N 6.985557 6.109962 9.655046 6.266949 8.529808 21 N 9.310600 7.824047 11.990516 8.112488 10.585689 22 C 5.322029 2.641729 7.709281 3.812049 6.108637 23 C 7.619724 5.578869 10.135323 6.096848 8.532089 24 C 6.192080 3.833464 8.507069 4.594287 6.856185 25 C 7.668839 5.135964 9.964257 6.083758 8.315513 26 C 8.196210 5.764763 10.693990 6.647976 9.069629 27 C 5.875673 4.827845 8.598828 5.043122 7.386862 28 C 7.152506 5.570704 9.864293 5.921255 8.434406 29 C 8.145193 7.096248 10.829918 7.280401 9.628717 30 C 8.173145 6.800212 10.882664 7.072039 9.534068 31 C 9.088988 7.399444 11.725628 7.749795 10.232603 32 H 2.124634 4.836060 2.789778 3.330068 2.618282 33 H 2.726574 2.156164 4.977988 2.680455 3.990194 34 H 4.532105 6.760613 2.145777 5.541027 3.081392 35 H 2.880966 4.759132 2.138427 4.210171 2.626641 36 H 8.420574 6.101012 10.370687 6.846917 8.726742 37 H 4.268532 3.233518 6.971178 3.614998 5.812585 38 H 5.197464 4.837937 7.741535 4.895032 6.819897 39 H 5.144888 3.550309 7.858609 3.867179 6.402226 40 H 5.458786 2.684562 7.603109 4.032202 6.027281 41 H 5.851677 3.153952 8.357274 4.446241 6.816826 42 H 8.275979 6.377156 10.682987 6.745601 9.074441 43 H 6.042927 3.921912 8.124367 4.455458 6.465973 44 H 7.877810 5.163568 10.111057 6.343449 8.489587 45 H 9.280286 6.840243 11.759134 7.724803 10.126967 46 H 8.046547 5.541785 10.628080 6.571654 9.047046 47 H 9.893218 8.131283 12.474505 8.493982 10.944413 6 7 8 9 10 6 O 0.000000 7 O 4.684532 0.000000 8 O 2.498565 4.153464 0.000000 9 O 6.817955 4.200914 5.480283 0.000000 10 O 7.384326 4.567758 6.830293 2.457943 0.000000 11 O 4.864166 9.094782 7.182128 11.148305 11.114135 12 O 2.733001 6.518578 5.063947 9.323749 9.494510 13 O 4.460177 2.651961 2.742941 2.976960 4.597014 14 O 2.622746 4.945409 2.644577 5.208131 5.949677 15 O 6.969810 2.812669 6.078330 2.658954 2.631283 16 O 7.238894 8.732016 7.628151 12.252431 13.147623 17 N 3.713771 4.710653 3.208438 7.713556 8.845543 18 N 4.477748 7.802321 6.260055 11.013330 11.395057 19 N 3.172824 5.913475 4.170512 9.063316 9.802024 20 N 5.273605 6.676658 5.372292 10.001080 11.004195 21 N 6.394686 9.053129 7.728785 12.554420 13.067924 22 C 1.450680 6.123575 3.451133 7.934556 8.478527 23 C 3.983931 7.800034 6.137982 10.695020 10.920703 24 C 2.417091 6.762476 4.802913 8.950424 9.148308 25 C 3.790633 8.288956 5.959207 10.318698 10.561428 26 C 4.272176 8.630832 6.275139 11.067553 11.449457 27 C 3.990061 5.726631 4.192362 8.941041 9.901042 28 C 4.182654 7.065400 5.501462 10.358971 10.952060 29 C 6.026461 7.788914 6.538270 11.259285 12.114982 30 C 5.494399 7.926008 6.543010 11.382115 12.041425 31 C 5.866645 8.949921 7.548857 12.321618 12.685664 32 H 5.633961 0.990543 4.964286 3.862160 4.098482 33 H 3.349964 3.820600 0.987838 4.689889 6.271484 34 H 7.859907 4.740646 7.473405 3.287572 0.972752 35 H 6.266641 3.910375 4.681898 0.982339 3.307055 36 H 4.949963 9.062972 7.252094 10.837328 10.687663 37 H 3.028507 4.516263 2.233606 7.098669 8.313991 38 H 4.647482 5.027193 3.721423 7.897676 9.202231 39 H 2.259647 5.248520 3.630013 8.324790 8.936651 40 H 2.090927 6.480399 3.655876 7.702884 8.244000 41 H 2.058295 6.621310 3.462246 8.465683 9.246507 42 H 4.795717 8.367918 7.075215 11.352613 11.369406 43 H 2.734179 6.624055 5.169797 8.670574 8.601402 44 H 4.036187 8.674131 5.915381 10.305797 10.693208 45 H 5.357953 9.692062 7.343067 12.140794 12.478761 46 H 4.140722 8.534384 5.790822 10.877297 11.492920 47 H 6.556511 9.774115 8.413511 13.111232 13.349945 11 12 13 14 15 11 O 0.000000 12 O 3.101180 0.000000 13 O 9.229128 7.013466 0.000000 14 O 6.291881 5.109538 3.670626 0.000000 15 O 11.278171 9.036627 3.552651 6.261276 0.000000 16 O 8.885852 6.438029 9.356824 9.616766 11.450991 17 N 7.644525 4.789589 4.771107 5.513893 7.309059 18 N 4.351923 2.337703 8.393727 7.031523 10.536360 19 N 5.677470 2.862697 6.250599 5.659794 8.660805 20 N 7.949386 5.190132 7.080018 7.489869 9.373114 21 N 6.408158 4.553494 9.782649 8.975104 11.862822 22 C 3.745613 2.430080 5.697713 3.079891 8.314915 23 C 2.926886 1.428569 8.277606 6.352358 10.394041 24 C 2.461173 1.434622 6.833108 4.252684 9.039607 25 C 1.419678 2.387590 8.199563 5.361482 10.553064 26 C 2.368335 2.356378 8.671286 6.289380 11.118504 27 C 7.062868 4.222599 6.024254 6.208815 8.445452 28 C 5.395218 2.864547 7.594405 6.756030 9.847094 29 C 7.825155 5.280793 8.362388 8.432141 10.547209 30 C 6.520292 4.178470 8.551396 8.039304 10.731828 31 C 5.188539 3.650571 9.662371 8.424462 11.721614 32 H 10.004445 7.475948 3.001014 5.643814 1.978308 33 H 8.096872 5.959961 1.927350 2.961894 5.424638 34 H 11.459035 9.791537 5.244002 6.649538 2.689947 35 H 10.768745 8.853176 2.177557 4.740582 2.984876 36 H 0.970221 3.588206 9.137408 6.012835 11.067975 37 H 7.264825 4.590996 4.136400 4.594175 7.000750 38 H 8.625704 5.788403 4.977866 6.215220 7.471128 39 H 5.215095 2.272399 5.625856 4.818829 7.955976 40 H 3.960448 3.370966 5.747226 2.556700 8.388171 41 H 4.108644 2.776742 6.017824 3.703527 8.903058 42 H 2.814345 2.073030 9.063125 7.085906 10.920708 43 H 2.566360 2.053548 6.847508 4.144417 8.717923 44 H 2.087682 3.297074 8.247968 5.167791 10.812662 45 H 2.500966 3.299221 9.761614 7.300830 12.186901 46 H 3.313783 2.799861 8.345058 6.128668 11.042248 47 H 5.019954 4.091684 10.533038 9.055900 12.511917 16 17 18 19 20 16 O 0.000000 17 N 4.614404 0.000000 18 N 4.600174 4.798639 0.000000 19 N 4.088654 2.326734 2.487984 0.000000 20 N 2.298011 2.319832 4.090381 2.394389 0.000000 21 N 3.062802 5.453129 2.253649 3.579489 3.764874 22 C 7.542916 4.631633 4.199679 3.541982 5.804883 23 C 6.018612 5.427283 1.451056 3.174980 5.240542 24 C 7.576901 5.397118 3.518147 3.764744 6.155432 25 C 7.979803 6.450487 3.688805 4.581412 6.859945 26 C 6.751687 6.032205 2.526534 3.902435 5.946070 27 C 3.476179 1.377703 3.666294 1.396370 1.295413 28 C 3.597380 3.560917 1.374936 1.378104 2.730941 29 C 1.219556 3.636976 3.608350 2.869906 1.415161 30 C 2.385206 4.094338 2.215177 2.427979 2.420807 31 C 4.271434 5.738173 1.395983 3.550929 4.494980 32 H 9.530690 5.570445 8.763995 6.877426 7.511043 33 H 8.217939 3.655656 7.161699 4.980954 5.926865 34 H 13.395286 9.241658 11.666250 10.151326 11.319516 35 H 11.515150 6.939927 10.436102 8.387996 9.244608 36 H 9.678272 8.067464 5.166531 6.257464 8.597017 37 H 5.446510 1.014110 4.984486 2.536242 3.163454 38 H 4.612421 1.012266 5.626431 3.205017 2.423218 39 H 5.044749 2.520157 2.782156 1.014340 3.262382 40 H 8.585984 5.464131 5.228254 4.600214 6.800459 41 H 6.949481 4.296601 3.942090 3.166980 5.268340 42 H 6.593631 6.341052 2.061796 4.098417 6.046461 43 H 8.425997 6.043052 4.327668 4.579198 6.964755 44 H 8.548258 6.786027 4.526055 5.121086 7.336074 45 H 7.164115 6.992213 3.035891 4.800920 6.662744 46 H 6.265176 5.481529 2.649028 3.496217 5.376429 47 H 5.192183 6.779139 2.159492 4.542893 5.573849 21 22 23 24 25 21 N 0.000000 22 C 6.271528 0.000000 23 C 3.635865 3.407398 0.000000 24 C 5.757362 1.525167 2.353827 0.000000 25 C 5.813051 2.542670 2.379001 1.548162 0.000000 26 C 4.442692 3.223659 1.536394 2.384992 1.527755 27 C 4.087775 4.608153 4.542523 5.068564 5.924708 28 C 2.260366 4.231691 2.557124 4.008833 4.485066 29 C 2.591853 6.336565 4.971734 6.394397 6.874059 30 C 1.384125 5.577064 3.638212 5.355800 5.687812 31 C 1.303927 5.563778 2.531200 4.813136 4.738164 32 H 9.965432 7.062275 8.764908 7.700568 9.233295 33 H 8.551018 4.376644 7.075923 5.709443 6.905842 34 H 13.296314 8.990321 11.212289 9.539474 10.980984 35 H 11.918334 7.387840 10.184260 8.500242 9.845393 36 H 7.288938 3.860983 3.719442 2.687162 1.961635 37 H 5.967670 3.952475 5.366580 4.936143 6.014192 38 H 5.989254 5.567026 6.361608 6.392865 7.408169 39 H 4.314646 2.816010 3.026267 3.065936 4.146816 40 H 7.319157 1.093993 4.313266 2.165710 2.893893 41 H 5.822859 1.094671 3.394545 2.177451 2.726127 42 H 3.930992 4.244030 1.096176 2.942937 2.818820 43 H 6.573630 2.154017 3.100696 1.096630 2.199166 44 H 6.558109 2.612604 3.350705 2.209317 1.100038 45 H 4.602891 4.263893 2.205775 3.347820 2.182419 46 H 4.325303 3.112897 2.168428 2.800936 2.178317 47 H 2.130347 6.110963 2.804534 5.155809 4.847109 26 27 28 29 30 26 C 0.000000 27 C 5.226456 0.000000 28 C 3.444868 2.333183 0.000000 29 C 5.729547 2.376549 2.462816 0.000000 30 C 4.463736 2.721438 1.377789 1.470131 0.000000 31 C 3.393931 4.455533 2.193606 3.581657 2.135608 32 H 9.609062 6.623990 8.019421 8.638449 8.837028 33 H 7.257083 4.819796 6.341463 7.182174 7.318354 34 H 11.844100 10.252111 11.248293 12.387122 12.305773 35 H 10.514929 8.201229 9.716027 10.533952 10.709566 36 H 3.225152 7.623739 6.128460 8.580534 7.321212 37 H 5.789863 2.058891 3.891383 4.406786 4.658971 38 H 6.935004 1.990128 4.317835 3.837180 4.605810 39 H 3.797419 2.094685 2.072669 3.829950 3.300478 40 H 3.901584 5.588048 5.312880 7.385401 6.648194 41 H 2.979751 4.158664 3.834820 5.778211 5.085912 42 H 2.178705 5.430219 3.337974 5.633360 4.228754 43 H 3.291091 5.838828 4.862229 7.240834 6.206899 44 H 2.199315 6.374530 5.170561 7.445954 6.356114 45 H 1.091863 6.084681 4.121609 6.254680 4.917687 46 H 1.094757 4.690137 3.181665 5.249042 4.143993 47 H 3.530568 5.520027 3.222960 4.610708 3.193172 31 32 33 34 35 31 C 0.000000 32 H 9.888711 0.000000 33 H 8.432634 4.498084 0.000000 34 H 12.916535 4.171041 6.951385 0.000000 35 H 11.736613 3.729507 3.830530 4.115252 0.000000 36 H 6.081604 9.932530 8.116508 11.036891 10.521414 37 H 6.077507 5.405000 2.777592 8.791174 6.300380 38 H 6.442073 5.781472 3.968400 9.602268 7.082596 39 H 4.043037 6.232320 4.462421 9.284930 7.704279 40 H 6.569571 7.359789 4.483857 8.822468 7.198153 41 H 5.234907 7.578466 4.439709 9.794135 7.821992 42 H 2.684576 9.302070 7.990057 11.590840 10.908407 43 H 5.581199 7.504612 5.983863 8.943602 8.332157 44 H 5.564025 9.607208 6.846505 11.193971 9.804959 45 H 3.491882 10.668367 8.327782 12.859978 11.595277 46 H 3.530534 9.522295 6.777180 11.947109 10.246931 47 H 1.082506 10.708286 9.319801 13.557455 12.563521 36 37 38 39 40 36 H 0.000000 37 H 7.605711 0.000000 38 H 9.059625 1.702733 0.000000 39 H 5.674312 2.453180 3.516757 0.000000 40 H 3.842428 4.670854 6.348126 3.867859 0.000000 41 H 4.405557 3.635371 5.168904 2.720481 1.787391 42 H 3.610023 6.334574 7.274742 3.919245 5.059638 43 H 2.442644 5.561662 7.046077 3.756977 2.440905 44 H 2.340547 6.228076 7.699357 4.707408 2.620113 45 H 3.439703 6.802958 7.862211 4.802760 4.842484 46 H 4.078558 5.212680 6.315814 3.555725 3.818836 47 H 5.940102 7.071929 7.509080 4.925063 7.048236 41 42 43 44 45 41 H 0.000000 42 H 4.383283 0.000000 43 H 3.072432 3.393697 0.000000 44 H 2.644409 3.880924 2.805136 0.000000 45 H 3.993929 2.433665 4.124730 2.710372 0.000000 46 H 2.508921 3.056090 3.852160 2.445708 1.779569 47 H 5.853597 2.575355 5.835674 5.706961 3.327468 46 47 46 H 0.000000 47 H 3.893797 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.291207 -0.560929 -0.151101 2 15 0 1.211619 0.981628 1.053570 3 15 0 5.984104 -0.243123 -0.671506 4 8 0 1.945938 0.302996 -0.273702 5 8 0 4.468638 0.433094 -0.674383 6 8 0 -0.262350 1.107612 0.452358 7 8 0 3.106242 -1.644946 -1.285702 8 8 0 1.072547 -0.261054 2.060967 9 8 0 6.417896 -0.195228 0.854145 10 8 0 6.908199 0.886732 -1.297703 11 8 0 -3.590814 4.476370 -0.658008 12 8 0 -2.555788 1.568725 -0.960729 13 8 0 3.581682 -1.010919 1.245081 14 8 0 1.851450 2.212585 1.543082 15 8 0 5.915730 -1.548858 -1.378690 16 8 0 -5.118422 -4.247042 0.067855 17 7 0 -0.940110 -2.507376 0.966742 18 7 0 -4.457589 0.215259 -0.833685 19 7 0 -2.582786 -1.042825 0.211497 20 7 0 -3.067059 -3.356009 0.595892 21 7 0 -5.939257 -1.478633 -0.953370 22 6 0 -1.171102 2.118487 0.959087 23 6 0 -3.982545 1.585166 -0.890701 24 6 0 -2.000931 2.653474 -0.203370 25 6 0 -3.201631 3.495884 0.292081 26 6 0 -4.315905 2.451513 0.333562 27 6 0 -2.256973 -2.345140 0.595777 28 6 0 -3.851488 -0.901144 -0.307628 29 6 0 -4.385675 -3.272387 0.088999 30 6 0 -4.762847 -1.931777 -0.381948 31 6 0 -5.728959 -0.218368 -1.213622 32 1 0 3.994644 -1.983452 -1.563785 33 1 0 1.957718 -0.667844 2.224732 34 1 0 7.114439 0.703540 -2.230523 35 1 0 5.702178 -0.549894 1.425940 36 1 0 -2.882832 5.135005 -0.737318 37 1 0 -0.484242 -1.742500 1.452097 38 1 0 -0.773177 -3.418742 1.374453 39 1 0 -1.850950 -0.406536 -0.085889 40 1 0 -0.600663 2.926830 1.425995 41 1 0 -1.802950 1.635341 1.711179 42 1 0 -4.391906 2.033625 -1.803340 43 1 0 -1.356138 3.233209 -0.874746 44 1 0 -3.008829 3.948230 1.276100 45 1 0 -5.304331 2.911666 0.274939 46 1 0 -4.258959 1.846412 1.244112 47 1 0 -6.429627 0.463779 -1.677905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2136449 0.0599239 0.0508731 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4076.7101825953 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67094231 A.U. after 12 cycles Convg = 0.7421D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002424395 RMS 0.000333730 Step number 79 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 1.06D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00236 0.00364 0.00392 0.00477 0.00511 Eigenvalues --- 0.00613 0.00744 0.01065 0.01168 0.01276 Eigenvalues --- 0.01541 0.01663 0.01918 0.02113 0.02312 Eigenvalues --- 0.02331 0.02551 0.02794 0.03029 0.03063 Eigenvalues --- 0.03211 0.03230 0.03519 0.03696 0.04210 Eigenvalues --- 0.04413 0.04597 0.04964 0.05207 0.05398 Eigenvalues --- 0.05578 0.05653 0.05907 0.05992 0.06226 Eigenvalues --- 0.06537 0.06866 0.07351 0.07566 0.08036 Eigenvalues --- 0.08547 0.09913 0.11299 0.11746 0.12012 Eigenvalues --- 0.13891 0.14162 0.14388 0.14410 0.15052 Eigenvalues --- 0.15235 0.15592 0.15720 0.15939 0.15996 Eigenvalues --- 0.16062 0.16205 0.16407 0.16722 0.16976 Eigenvalues --- 0.17461 0.17762 0.18041 0.18637 0.19974 Eigenvalues --- 0.20055 0.20950 0.21454 0.22068 0.22302 Eigenvalues --- 0.22736 0.23686 0.24252 0.24427 0.24666 Eigenvalues --- 0.24979 0.25008 0.25225 0.25491 0.25902 Eigenvalues --- 0.26212 0.27602 0.27732 0.28229 0.31116 Eigenvalues --- 0.33658 0.33910 0.34069 0.34278 0.34317 Eigenvalues --- 0.34387 0.34485 0.34498 0.37432 0.38433 Eigenvalues --- 0.39591 0.40473 0.41782 0.44021 0.44811 Eigenvalues --- 0.45522 0.47629 0.50623 0.51080 0.51417 Eigenvalues --- 0.53660 0.55076 0.56147 0.57836 0.59311 Eigenvalues --- 0.61064 0.61198 0.61598 0.62592 0.64380 Eigenvalues --- 0.66544 0.69883 0.73150 0.75428 0.77166 Eigenvalues --- 0.80129 0.80317 0.82030 0.92049 0.93443 Eigenvalues --- 0.95894 0.98061 0.99745 0.99836 1.00915 Eigenvalues --- 1.01853 1.06989 1.19653 1.30004 2.30762 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.00149 -1.32325 -1.17281 1.67631 0.13525 DIIS coeff's: -0.31699 Cosine: 0.945 > 0.500 Length: 1.630 GDIIS step was calculated using 6 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.02746930 RMS(Int)= 0.00012077 Iteration 2 RMS(Cart)= 0.00025584 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03014 -0.00242 0.00017 -0.00060 -0.00043 3.02971 R2 3.07524 0.00050 -0.00134 -0.00011 -0.00146 3.07378 R3 2.98590 0.00028 0.00010 0.00010 0.00020 2.98610 R4 2.82588 0.00030 -0.00005 0.00024 0.00019 2.82607 R5 3.14025 0.00048 0.00058 0.00045 0.00104 3.14129 R6 3.01760 0.00005 0.00018 0.00005 0.00023 3.01783 R7 3.03444 -0.00032 0.00042 -0.00057 -0.00015 3.03429 R8 2.78006 0.00000 0.00013 0.00000 0.00013 2.78019 R9 3.13599 -0.00020 -0.00006 0.00033 0.00026 3.13625 R10 2.99870 -0.00032 0.00013 -0.00030 -0.00017 2.99854 R11 3.00142 -0.00044 -0.00039 -0.00014 -0.00053 3.00089 R12 2.80911 -0.00003 -0.00005 -0.00004 -0.00009 2.80901 R13 2.74139 0.00053 0.00232 -0.00033 0.00199 2.74338 R14 1.87186 -0.00033 0.00033 -0.00023 0.00010 1.87195 R15 1.86674 0.00036 -0.00035 0.00050 0.00015 1.86689 R16 1.85635 0.00027 -0.00005 0.00004 -0.00001 1.85634 R17 1.83824 -0.00003 -0.00011 0.00003 -0.00008 1.83815 R18 2.68280 -0.00004 0.00015 -0.00021 -0.00006 2.68275 R19 1.83345 0.00001 -0.00003 0.00004 0.00001 1.83346 R20 2.69960 0.00032 -0.00028 -0.00022 -0.00050 2.69910 R21 2.71104 0.00023 -0.00007 0.00011 0.00004 2.71108 R22 2.30463 -0.00032 0.00021 -0.00006 0.00014 2.30477 R23 2.60348 0.00141 0.00186 -0.00026 0.00160 2.60509 R24 1.91639 0.00002 0.00019 -0.00000 0.00019 1.91658 R25 1.91291 0.00003 0.00013 -0.00001 0.00012 1.91303 R26 2.74210 0.00013 0.00037 0.00019 0.00056 2.74266 R27 2.59825 0.00043 0.00010 -0.00014 -0.00004 2.59821 R28 2.63802 0.00010 -0.00019 0.00009 -0.00010 2.63792 R29 2.63876 0.00007 -0.00163 -0.00010 -0.00173 2.63703 R30 2.60424 0.00039 -0.00011 -0.00015 -0.00025 2.60398 R31 1.91682 0.00020 -0.00019 -0.00001 -0.00020 1.91663 R32 2.44798 -0.00037 -0.00002 0.00009 0.00006 2.44804 R33 2.67427 0.00073 -0.00121 0.00044 -0.00077 2.67350 R34 2.61562 0.00001 -0.00040 0.00009 -0.00030 2.61531 R35 2.46406 -0.00029 0.00011 -0.00003 0.00008 2.46414 R36 2.88215 -0.00012 -0.00061 -0.00003 -0.00064 2.88151 R37 2.06735 0.00001 -0.00023 0.00006 -0.00017 2.06718 R38 2.06863 -0.00007 -0.00006 -0.00006 -0.00012 2.06851 R39 2.90336 -0.00010 -0.00013 -0.00015 -0.00028 2.90308 R40 2.07147 -0.00001 -0.00003 0.00001 -0.00002 2.07145 R41 2.92560 0.00001 0.00018 0.00014 0.00032 2.92592 R42 2.07233 -0.00001 -0.00000 -0.00005 -0.00005 2.07228 R43 2.88704 -0.00013 -0.00021 0.00035 0.00015 2.88719 R44 2.07877 -0.00000 -0.00008 0.00001 -0.00007 2.07870 R45 2.06332 0.00000 0.00004 -0.00004 0.00000 2.06332 R46 2.06879 -0.00002 -0.00004 0.00001 -0.00003 2.06876 R47 2.60364 0.00020 0.00032 0.00002 0.00035 2.60399 R48 2.77815 -0.00023 0.00051 -0.00018 0.00033 2.77847 R49 2.04564 0.00004 -0.00001 0.00003 0.00003 2.04567 A1 1.82692 0.00007 -0.00002 0.00037 0.00035 1.82727 A2 1.78905 -0.00032 -0.00017 -0.00020 -0.00037 1.78868 A3 1.97848 0.00042 0.00026 0.00023 0.00049 1.97897 A4 1.84716 -0.00016 -0.00004 -0.00004 -0.00007 1.84709 A5 1.92142 -0.00008 0.00023 -0.00023 0.00000 1.92143 A6 2.07913 0.00005 -0.00028 -0.00007 -0.00035 2.07878 A7 1.71065 -0.00052 0.00309 -0.00085 0.00224 1.71288 A8 1.79601 0.00081 -0.00029 0.00061 0.00033 1.79634 A9 1.99905 -0.00041 -0.00185 -0.00021 -0.00205 1.99700 A10 1.78986 -0.00024 -0.00133 0.00029 -0.00104 1.78882 A11 2.04960 0.00033 0.00012 -0.00029 -0.00017 2.04943 A12 2.06742 0.00001 0.00063 0.00037 0.00100 2.06842 A13 1.81214 -0.00002 0.00021 -0.00008 0.00013 1.81227 A14 1.81395 0.00005 0.00035 0.00033 0.00068 1.81464 A15 1.89136 -0.00004 -0.00015 -0.00044 -0.00058 1.89077 A16 1.77066 0.00003 -0.00090 -0.00028 -0.00118 1.76948 A17 2.09033 0.00013 -0.00020 0.00051 0.00030 2.09063 A18 2.05336 -0.00013 0.00073 -0.00003 0.00069 2.05406 A19 2.12904 0.00083 -0.00013 0.00125 0.00112 2.13016 A20 1.99465 -0.00017 0.00084 -0.00015 0.00070 1.99535 A21 2.09635 0.00021 -0.00257 0.00027 -0.00230 2.09404 A22 1.90821 0.00005 -0.00052 0.00003 -0.00049 1.90772 A23 1.92313 -0.00018 0.00010 0.00007 0.00017 1.92330 A24 1.92790 0.00001 -0.00018 -0.00011 -0.00030 1.92760 A25 1.94708 -0.00006 0.00103 -0.00008 0.00095 1.94803 A26 1.90023 -0.00002 -0.00033 0.00023 -0.00010 1.90013 A27 1.93017 -0.00008 -0.00026 0.00041 0.00015 1.93032 A28 2.05978 -0.00007 -0.00087 -0.00025 -0.00111 2.05867 A29 1.95207 -0.00012 -0.00027 -0.00030 -0.00055 1.95152 A30 1.99562 0.00009 0.00062 -0.00016 0.00048 1.99609 A31 2.26176 0.00108 0.00079 0.00031 0.00109 2.26284 A32 2.19040 -0.00102 -0.00065 -0.00016 -0.00082 2.18958 A33 1.82697 -0.00007 0.00010 -0.00000 0.00010 1.82707 A34 1.99803 -0.00008 0.00060 0.00026 0.00083 1.99886 A35 2.09137 0.00005 0.00207 0.00092 0.00293 2.09431 A36 2.08206 0.00014 0.00122 0.00096 0.00213 2.08420 A37 2.13713 -0.00014 0.00004 -0.00006 -0.00003 2.13711 A38 1.83563 -0.00003 0.00016 -0.00014 0.00002 1.83565 A39 1.89550 -0.00068 0.00018 0.00011 0.00029 1.89580 A40 1.91487 -0.00017 -0.00092 -0.00029 -0.00121 1.91366 A41 1.86922 0.00056 -0.00019 -0.00010 -0.00029 1.86893 A42 1.92817 0.00027 0.00008 0.00038 0.00047 1.92864 A43 1.94381 0.00009 0.00058 0.00004 0.00062 1.94443 A44 1.91119 -0.00007 0.00023 -0.00017 0.00007 1.91126 A45 1.89444 0.00081 0.00045 -0.00024 0.00020 1.89464 A46 1.83615 0.00006 0.00009 0.00019 0.00028 1.83643 A47 1.91438 -0.00041 0.00002 0.00000 0.00002 1.91441 A48 2.01530 -0.00084 -0.00107 -0.00043 -0.00150 2.01380 A49 1.87202 0.00003 0.00022 0.00041 0.00063 1.87265 A50 1.93019 0.00036 0.00032 0.00006 0.00038 1.93057 A51 1.92578 -0.00015 0.00068 0.00035 0.00103 1.92681 A52 1.85503 -0.00007 0.00014 -0.00011 0.00003 1.85505 A53 1.87961 0.00025 -0.00000 -0.00025 -0.00024 1.87937 A54 1.94865 0.00036 -0.00079 0.00017 -0.00063 1.94802 A55 1.90937 -0.00022 0.00005 -0.00022 -0.00017 1.90921 A56 1.94366 -0.00017 -0.00003 0.00006 0.00002 1.94368 A57 1.95437 -0.00011 0.00027 -0.00041 -0.00014 1.95423 A58 1.86539 -0.00015 -0.00003 0.00024 0.00021 1.86560 A59 1.94196 0.00003 0.00006 -0.00018 -0.00012 1.94184 A60 1.77458 0.00020 -0.00036 0.00023 -0.00013 1.77445 A61 1.95422 0.00000 0.00006 -0.00008 -0.00002 1.95419 A62 1.96562 0.00002 -0.00004 0.00027 0.00022 1.96584 A63 1.77786 0.00004 -0.00005 0.00039 0.00034 1.77820 A64 1.97282 0.00007 0.00016 0.00006 0.00022 1.97304 A65 1.91750 -0.00008 -0.00019 -0.00024 -0.00043 1.91708 A66 1.95057 -0.00014 -0.00005 0.00010 0.00005 1.95062 A67 1.94173 0.00010 -0.00002 -0.00017 -0.00019 1.94154 A68 1.90148 0.00001 0.00013 -0.00012 0.00001 1.90148 A69 1.98991 0.00019 0.00001 0.00033 0.00034 1.99025 A70 2.10113 -0.00051 -0.00023 -0.00025 -0.00049 2.10063 A71 2.19185 0.00032 0.00022 -0.00007 0.00016 2.19201 A72 2.25677 0.00047 0.00071 0.00017 0.00086 2.25763 A73 1.87041 -0.00023 -0.00015 -0.00001 -0.00017 1.87025 A74 2.15600 -0.00023 -0.00054 -0.00015 -0.00069 2.15531 A75 2.11627 -0.00001 0.00039 -0.00000 0.00039 2.11666 A76 2.17618 0.00014 -0.00046 0.00011 -0.00035 2.17583 A77 1.99071 -0.00014 0.00008 -0.00011 -0.00004 1.99067 A78 1.91726 0.00015 -0.00002 0.00008 0.00006 1.91732 A79 2.27687 -0.00043 0.00019 -0.00026 -0.00008 2.27679 A80 2.08880 0.00029 -0.00020 0.00019 -0.00002 2.08878 A81 1.97445 0.00019 -0.00009 0.00008 -0.00001 1.97445 A82 2.10653 -0.00012 0.00019 -0.00010 0.00009 2.10662 A83 2.20219 -0.00006 -0.00009 0.00002 -0.00008 2.20211 D1 -1.80813 -0.00004 -0.00175 -0.00057 -0.00232 -1.81046 D2 2.54989 0.00023 -0.00165 -0.00058 -0.00222 2.54767 D3 0.28611 0.00014 -0.00134 -0.00048 -0.00182 0.28429 D4 -3.12419 0.00034 -0.00074 -0.00128 -0.00201 -3.12620 D5 -1.24144 -0.00005 -0.00095 -0.00137 -0.00231 -1.24375 D6 1.02702 -0.00016 -0.00116 -0.00164 -0.00281 1.02422 D7 2.72768 -0.00015 0.00317 0.00222 0.00539 2.73307 D8 0.81780 -0.00006 0.00326 0.00191 0.00517 0.82297 D9 -1.35554 0.00016 0.00318 0.00231 0.00549 -1.35005 D10 -2.73632 0.00042 0.00087 0.00378 0.00465 -2.73167 D11 -0.90519 0.00020 0.00027 0.00398 0.00424 -0.90095 D12 1.36260 0.00057 -0.00041 0.00480 0.00439 1.36699 D13 -2.68926 0.00122 0.01767 0.00624 0.02391 -2.66535 D14 1.75764 0.00056 0.01742 0.00577 0.02318 1.78082 D15 -0.54138 0.00051 0.01765 0.00523 0.02288 -0.51849 D16 0.98107 0.00000 0.00166 -0.00579 -0.00413 0.97694 D17 2.75068 -0.00039 0.00449 -0.00645 -0.00195 2.74873 D18 -1.24420 -0.00015 0.00393 -0.00630 -0.00237 -1.24657 D19 -1.35302 0.00017 -0.00053 0.00129 0.00076 -1.35226 D20 3.08419 0.00013 0.00026 0.00151 0.00177 3.08596 D21 0.88710 0.00028 -0.00072 0.00159 0.00087 0.88797 D22 0.84949 -0.00002 0.00091 -0.00230 -0.00139 0.84811 D23 2.72797 0.00003 0.00105 -0.00205 -0.00100 2.72697 D24 -1.26186 -0.00003 0.00106 -0.00197 -0.00092 -1.26277 D25 -1.77180 -0.00004 0.01395 0.00469 0.01864 -1.75316 D26 2.63432 -0.00004 0.01391 0.00477 0.01869 2.65301 D27 0.31852 -0.00014 0.01444 0.00436 0.01881 0.33732 D28 2.49999 0.00023 0.00251 0.00077 0.00327 2.50326 D29 0.39086 0.00043 0.00285 0.00040 0.00325 0.39411 D30 -1.68204 0.00028 0.00319 0.00082 0.00400 -1.67804 D31 -1.16822 0.00008 -0.00121 -0.00022 -0.00143 -1.16965 D32 -3.09714 -0.00003 -0.00090 -0.00042 -0.00132 -3.09846 D33 1.03358 0.00002 -0.00087 -0.00080 -0.00166 1.03191 D34 -2.49407 0.00051 0.00084 0.00154 0.00238 -2.49169 D35 -0.32748 0.00000 -0.00013 0.00100 0.00087 -0.32661 D36 1.74889 0.00024 0.00031 0.00118 0.00149 1.75039 D37 2.02846 0.00045 -0.00073 0.00013 -0.00060 2.02786 D38 -0.08708 0.00015 -0.00024 -0.00020 -0.00044 -0.08752 D39 -2.17175 0.00025 -0.00027 -0.00008 -0.00036 -2.17211 D40 0.61642 0.00010 0.00059 0.00252 0.00312 0.61954 D41 -2.54978 0.00023 0.00032 0.00290 0.00323 -2.54656 D42 2.98568 0.00002 0.00036 0.00164 0.00200 2.98768 D43 -0.18052 0.00015 0.00010 0.00201 0.00210 -0.17841 D44 0.52146 0.00057 -0.01007 -0.00513 -0.01520 0.50626 D45 -1.53427 0.00045 -0.00983 -0.00493 -0.01476 -1.54903 D46 2.58867 0.00054 -0.00968 -0.00503 -0.01471 2.57396 D47 -2.73195 0.00034 -0.00699 -0.00312 -0.01011 -2.74207 D48 1.49550 0.00021 -0.00676 -0.00292 -0.00968 1.48583 D49 -0.66474 0.00030 -0.00661 -0.00302 -0.00963 -0.67436 D50 -0.10233 -0.00001 0.00176 0.00286 0.00463 -0.09771 D51 3.04040 -0.00020 0.00206 0.00266 0.00472 3.04512 D52 3.13330 0.00026 -0.00077 0.00118 0.00041 3.13371 D53 -0.00715 0.00006 -0.00047 0.00098 0.00051 -0.00664 D54 -3.04257 -0.00003 -0.00198 -0.00270 -0.00467 -3.04723 D55 0.10338 0.00008 -0.00336 -0.00158 -0.00493 0.09845 D56 0.01001 -0.00014 0.00053 -0.00108 -0.00055 0.00947 D57 -3.12722 -0.00002 -0.00085 0.00004 -0.00082 -3.12804 D58 3.01675 0.00031 0.00268 0.00158 0.00427 3.02102 D59 -0.09874 0.00019 0.00297 0.00119 0.00416 -0.09458 D60 0.36858 0.00005 -0.00549 -0.00306 -0.00855 0.36003 D61 -2.74691 -0.00007 -0.00520 -0.00345 -0.00866 -2.75557 D62 -3.08109 -0.00029 -0.00125 -0.00110 -0.00236 -3.08345 D63 0.05919 -0.00007 -0.00160 -0.00087 -0.00247 0.05672 D64 -0.43009 -0.00006 0.00712 0.00350 0.01063 -0.41946 D65 2.71020 0.00016 0.00678 0.00373 0.01051 2.72071 D66 -3.02067 -0.00028 -0.00074 -0.00066 -0.00140 -3.02206 D67 0.09329 -0.00014 -0.00104 -0.00023 -0.00127 0.09201 D68 3.10778 0.00011 -0.00213 -0.00103 -0.00316 3.10462 D69 -0.04061 -0.00004 -0.00214 -0.00100 -0.00314 -0.04374 D70 0.00347 -0.00010 0.00003 -0.00003 -0.00001 0.00346 D71 -3.11306 -0.00016 0.00236 -0.00062 0.00174 -3.11132 D72 -0.00838 0.00015 -0.00035 0.00070 0.00035 -0.00803 D73 3.12857 0.00003 0.00112 -0.00050 0.00063 3.12921 D74 0.85984 0.00057 0.00541 0.00007 0.00548 0.86532 D75 2.91868 0.00061 0.00552 0.00026 0.00578 2.92447 D76 -1.20499 0.00049 0.00497 0.00029 0.00526 -1.19973 D77 2.96074 0.00009 0.00444 0.00002 0.00447 2.96521 D78 -1.26360 0.00013 0.00456 0.00021 0.00477 -1.25884 D79 0.89591 0.00001 0.00400 0.00024 0.00425 0.90015 D80 -1.19444 0.00024 0.00520 0.00010 0.00529 -1.18914 D81 0.86441 0.00029 0.00531 0.00029 0.00560 0.87000 D82 3.02392 0.00016 0.00475 0.00032 0.00508 3.02899 D83 0.60677 -0.00014 0.00053 -0.00144 -0.00091 0.60587 D84 2.70225 -0.00024 0.00053 -0.00106 -0.00053 2.70172 D85 -1.45301 -0.00024 0.00066 -0.00134 -0.00068 -1.45369 D86 2.69479 0.00043 0.00054 -0.00186 -0.00133 2.69346 D87 -1.49292 0.00033 0.00053 -0.00148 -0.00095 -1.49387 D88 0.63501 0.00033 0.00067 -0.00177 -0.00110 0.63391 D89 -1.45900 0.00014 0.00029 -0.00159 -0.00130 -1.46030 D90 0.63647 0.00004 0.00029 -0.00120 -0.00092 0.63556 D91 2.76440 0.00004 0.00042 -0.00149 -0.00107 2.76333 D92 -1.52353 -0.00010 0.00059 -0.00098 -0.00040 -1.52393 D93 0.46219 -0.00020 0.00047 -0.00076 -0.00028 0.46190 D94 2.56456 -0.00005 0.00024 -0.00035 -0.00011 2.56444 D95 2.65885 -0.00008 0.00012 -0.00143 -0.00131 2.65754 D96 -1.63862 -0.00018 0.00001 -0.00120 -0.00120 -1.63982 D97 0.46375 -0.00003 -0.00023 -0.00080 -0.00103 0.46272 D98 0.51882 0.00007 0.00065 -0.00131 -0.00066 0.51816 D99 2.50454 -0.00003 0.00054 -0.00109 -0.00055 2.50399 D100 -1.67628 0.00012 0.00030 -0.00068 -0.00038 -1.67666 D101 1.41637 0.00007 -0.00034 0.00097 0.00062 1.41700 D102 -0.69466 0.00003 -0.00048 0.00062 0.00013 -0.69453 D103 -2.82447 0.00004 -0.00060 0.00083 0.00023 -2.82424 D104 -0.63473 0.00015 -0.00047 0.00123 0.00076 -0.63398 D105 -2.74577 0.00011 -0.00061 0.00088 0.00027 -2.74550 D106 1.40761 0.00012 -0.00073 0.00109 0.00036 1.40797 D107 -2.72908 0.00001 -0.00031 0.00107 0.00076 -2.72832 D108 1.44307 -0.00003 -0.00045 0.00072 0.00027 1.44334 D109 -0.68674 -0.00002 -0.00057 0.00093 0.00036 -0.68637 D110 0.00258 0.00002 0.00029 -0.00062 -0.00033 0.00225 D111 3.12222 0.00006 -0.00174 -0.00012 -0.00186 3.12036 D112 -3.13795 -0.00016 0.00057 -0.00081 -0.00024 -3.13820 D113 -0.01831 -0.00012 -0.00147 -0.00031 -0.00177 -0.02008 D114 -0.02918 0.00008 0.00079 0.00189 0.00268 -0.02650 D115 3.13955 0.00002 0.00330 0.00127 0.00457 -3.13907 D116 3.11948 0.00023 0.00079 0.00186 0.00265 3.12213 D117 0.00502 0.00017 0.00331 0.00124 0.00454 0.00956 Item Value Threshold Converged? Maximum Force 0.002424 0.002500 YES RMS Force 0.000334 0.001667 YES Maximum Displacement 0.127134 0.010000 NO RMS Displacement 0.027552 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.856940 0.000000 3 P 2.761166 5.222202 0.000000 4 O 1.603251 1.662300 4.094333 0.000000 5 O 1.626573 3.729776 1.659633 2.557186 0.000000 6 O 3.973614 1.596968 6.492380 2.462803 4.913888 7 O 1.580176 3.994987 3.261208 2.482464 2.558315 8 O 3.147113 1.605676 5.619255 2.556412 4.415171 9 O 3.304485 5.342021 1.586758 4.637833 2.555713 10 O 4.061181 6.165562 1.588003 5.100531 2.559045 11 O 8.531615 6.179516 10.659377 6.932201 9.001266 12 O 6.284110 4.317875 8.749461 4.737508 7.136705 13 O 1.495492 3.104279 3.166381 2.590428 2.559949 14 O 3.556224 1.471214 5.295540 2.636253 3.867163 15 O 3.061508 5.870944 1.486467 4.518353 2.552629 16 O 9.234402 8.277356 11.884823 8.454603 10.748648 17 N 4.828702 4.110700 7.506124 4.252279 6.410066 18 N 7.844000 6.030173 10.485243 6.455504 8.961603 19 N 5.933722 4.390062 8.680596 4.779558 7.289684 20 N 7.031356 6.118265 9.705967 6.309131 8.577799 21 N 9.350690 7.830947 12.039464 8.150396 10.631608 22 C 5.320788 2.640985 7.705121 3.809125 6.103561 23 C 7.633109 5.583584 10.152406 6.111144 8.548906 24 C 6.187287 3.834212 8.503205 4.589335 6.852103 25 C 7.663800 5.134742 9.954801 6.077828 8.305413 26 C 8.204918 5.766551 10.699679 6.655806 9.074404 27 C 5.914923 4.836579 8.640581 5.081124 7.427424 28 C 7.184620 5.577477 9.901272 5.953493 8.470326 29 C 8.191350 7.104137 10.883469 7.323034 9.678777 30 C 8.213759 6.807485 10.930334 7.110781 9.579209 31 C 9.122013 7.405827 11.766561 7.781819 10.271433 32 H 2.124427 4.836438 2.792923 3.330446 2.619541 33 H 2.724613 2.156265 4.974750 2.679357 3.987774 34 H 4.526275 6.753707 2.146128 5.532110 3.073793 35 H 2.880278 4.758442 2.138142 4.208193 2.625972 36 H 8.400615 6.098075 10.346008 6.827280 8.702202 37 H 4.293890 3.238542 6.994321 3.640297 5.836061 38 H 5.240786 4.847795 7.786033 4.933516 6.862403 39 H 5.170188 3.560231 7.886964 3.895581 6.431335 40 H 5.449134 2.682237 7.587298 4.019051 6.009616 41 H 5.857692 3.151110 8.357339 4.450386 6.815789 42 H 8.285320 6.382191 10.698482 6.756454 9.089943 43 H 6.026747 3.921885 8.111889 4.439117 6.453422 44 H 7.869315 5.159492 10.093352 6.333022 8.470877 45 H 9.288286 6.841614 11.763195 7.731657 10.129983 46 H 8.061533 5.543638 10.637716 6.584743 9.055253 47 H 9.924368 8.137449 12.514345 8.523971 10.981968 6 7 8 9 10 6 O 0.000000 7 O 4.684407 0.000000 8 O 2.497557 4.153077 0.000000 9 O 6.819549 4.202622 5.477541 0.000000 10 O 7.389332 4.569526 6.828972 2.456473 0.000000 11 O 4.864378 9.076258 7.190381 11.138019 11.096065 12 O 2.737525 6.524376 5.063608 9.334815 9.514170 13 O 4.461245 2.651866 2.742612 2.975620 4.595509 14 O 2.622780 4.945665 2.645353 5.210655 5.952048 15 O 6.972825 2.815075 6.077377 2.659069 2.631548 16 O 7.245357 8.807168 7.622211 12.290110 13.211213 17 N 3.720158 4.763327 3.205568 7.740137 8.885897 18 N 4.483774 7.837713 6.258578 11.034112 11.431564 19 N 3.179470 5.951899 4.168816 9.083556 9.835902 20 N 5.279661 6.744647 5.366809 10.033735 11.057654 21 N 6.401077 9.111180 7.724219 12.585365 13.122245 22 C 1.451733 6.121534 3.462392 7.931238 8.471678 23 C 3.988917 7.815054 6.140224 10.706543 10.940872 24 C 2.417911 6.752430 4.808186 8.948525 9.145097 25 C 3.792003 8.281871 5.969989 10.311544 10.548219 26 C 4.276632 8.643057 6.285369 11.070119 11.452426 27 C 3.996211 5.782145 4.188609 8.968278 9.944833 28 C 4.188794 7.109929 5.498537 10.382538 10.992702 29 C 6.032822 7.857716 6.532585 11.293256 12.172356 30 C 5.500807 7.985005 6.538349 11.412286 12.093413 31 C 5.872836 8.995996 7.545927 12.347736 12.731879 32 H 5.634735 0.990596 4.962184 3.864148 4.102786 33 H 3.348979 3.818754 0.987915 4.685834 6.267977 34 H 7.854699 4.737489 7.466214 3.290445 0.972709 35 H 6.266247 3.911722 4.678113 0.982334 3.305489 36 H 4.948806 9.033376 7.260290 10.821369 10.659553 37 H 3.030908 4.550392 2.229286 7.112702 8.337130 38 H 4.653123 5.088878 3.717797 7.927680 9.247148 39 H 2.267583 5.278144 3.629606 8.344679 8.968351 40 H 2.090912 6.468589 3.673563 7.692131 8.222321 41 H 2.058939 6.632179 3.475236 8.463086 9.241736 42 H 4.800067 8.375146 7.075758 11.363990 11.390248 43 H 2.732137 6.595877 5.171851 8.664640 8.591890 44 H 4.036394 8.665470 5.930832 10.291660 10.667566 45 H 5.362224 9.703982 7.354209 12.141980 12.479191 46 H 4.146244 8.557454 5.804162 10.881543 11.497711 47 H 6.562622 9.816989 8.411149 13.136845 13.395597 11 12 13 14 15 11 O 0.000000 12 O 3.101446 0.000000 13 O 9.225812 7.018701 0.000000 14 O 6.288774 5.116960 3.674786 0.000000 15 O 11.260891 9.049420 3.550847 6.263769 0.000000 16 O 8.889605 6.436135 9.384151 9.614963 11.525795 17 N 7.650091 4.786723 4.794110 5.519400 7.355347 18 N 4.352932 2.337901 8.408564 7.031558 10.573989 19 N 5.682724 2.859234 6.266748 5.661591 8.697474 20 N 7.953810 5.187204 7.105546 7.489581 9.436737 21 N 6.408876 4.554050 9.804298 8.972977 11.922715 22 C 3.744632 2.430686 5.701550 3.071473 8.312503 23 C 2.927802 1.428302 8.286303 6.353573 10.412729 24 C 2.461175 1.434644 6.832924 4.254008 9.033844 25 C 1.419649 2.387768 8.201139 5.353394 10.545063 26 C 2.368558 2.356306 8.680555 6.280640 11.128843 27 C 7.067358 4.218922 6.046503 6.210479 8.496099 28 C 5.397982 2.862371 7.611993 6.755668 9.891299 29 C 7.828923 5.278826 8.387582 8.430707 10.614143 30 C 6.522707 4.177386 8.573424 8.037732 10.790356 31 C 5.188080 3.652075 9.680452 8.423221 11.770566 32 H 9.986425 7.483913 2.998352 5.645365 1.981715 33 H 8.102809 5.960131 1.925698 2.963868 5.421551 34 H 11.423465 9.799989 5.240108 6.642089 2.694006 35 H 10.760425 8.860309 2.175855 4.742024 2.985156 36 H 0.970225 3.589231 9.129665 6.011365 11.039610 37 H 7.271422 4.587756 4.150920 4.593970 7.029137 38 H 8.631687 5.785427 5.004150 6.219327 7.525701 39 H 5.216403 2.268164 5.640580 4.825499 7.986572 40 H 3.957721 3.371835 5.748927 2.544204 8.374259 41 H 4.110279 2.775533 6.026089 3.685037 8.909010 42 H 2.816642 2.072807 9.068694 7.091586 10.934979 43 H 2.566183 2.053368 6.840069 4.154513 8.698663 44 H 2.087545 3.297161 8.249230 5.151033 10.798869 45 H 2.501271 3.299092 9.770892 7.290838 12.196248 46 H 3.313821 2.799863 8.359262 6.114378 11.059997 47 H 5.017568 4.094586 10.550282 9.054836 12.559153 16 17 18 19 20 16 O 0.000000 17 N 4.614732 0.000000 18 N 4.600132 4.799712 0.000000 19 N 4.088141 2.326928 2.488348 0.000000 20 N 2.297961 2.320278 4.090331 2.393694 0.000000 21 N 3.062451 5.453922 2.253633 3.579167 3.764462 22 C 7.545886 4.642406 4.198950 3.549563 5.810404 23 C 6.019541 5.429483 1.451353 3.177014 5.241752 24 C 7.577398 5.399968 3.517700 3.766902 6.156500 25 C 7.984434 6.460587 3.688364 4.590082 6.866857 26 C 6.758266 6.045284 2.525461 3.914391 5.955821 27 C 3.476079 1.378552 3.666134 1.395455 1.295447 28 C 3.597621 3.561737 1.374913 1.377969 2.730966 29 C 1.219631 3.637250 3.608499 2.869289 1.414754 30 C 2.385214 4.095101 2.215172 2.427570 2.420582 31 C 4.271188 5.739212 1.395930 3.550968 4.494746 32 H 9.609070 5.620215 8.801332 6.915336 7.579466 33 H 8.217531 3.657838 7.162870 4.982500 5.926926 34 H 13.464106 9.281552 11.697404 10.181259 11.375855 35 H 11.543533 6.961129 10.451014 8.403044 9.269633 36 H 9.681449 8.071757 5.167993 6.261720 8.600491 37 H 5.446016 1.014211 4.984835 2.536762 3.162946 38 H 4.611787 1.012330 5.626881 3.204908 2.422891 39 H 5.046439 2.521433 2.783206 1.014236 3.263834 40 H 8.588993 5.477349 5.226538 4.608391 6.806946 41 H 6.951923 4.311994 3.938569 3.177732 5.275363 42 H 6.591682 6.338255 2.062508 4.095981 6.043678 43 H 8.424148 6.039884 4.327680 4.576656 6.961933 44 H 8.554889 6.801372 4.524918 5.133295 7.346406 45 H 7.172438 7.006311 3.035261 4.813389 6.674060 46 H 6.274421 5.501660 2.646589 3.514329 5.391232 47 H 5.191807 6.780350 2.159509 4.543091 5.573631 21 22 23 24 25 21 N 0.000000 22 C 6.269793 0.000000 23 C 3.636040 3.407470 0.000000 24 C 5.756575 1.524828 2.353747 0.000000 25 C 5.811520 2.541986 2.379274 1.548329 0.000000 26 C 4.440184 3.223747 1.536246 2.385054 1.527833 27 C 4.087352 4.615514 4.543677 5.069970 5.932665 28 C 2.260432 4.233744 2.558026 4.008943 4.488628 29 C 2.591819 6.339709 4.972872 6.394958 6.878899 30 C 1.383964 5.577967 3.638951 5.355697 5.689989 31 C 1.303968 5.561033 2.530885 4.812086 4.734539 32 H 10.026751 7.060465 8.781660 7.691907 9.226474 33 H 8.550764 4.385989 7.078954 5.713280 6.914808 34 H 13.350684 8.971575 11.222611 9.521941 10.953218 35 H 11.940916 7.385377 10.192221 8.497934 9.840011 36 H 7.290209 3.859866 3.720818 2.687685 1.961545 37 H 5.967019 3.963093 5.368928 4.938983 6.025151 38 H 5.989002 5.577421 6.363576 6.395684 7.418544 39 H 4.316641 2.823035 3.026686 3.066138 4.151768 40 H 7.315979 1.093903 4.312381 2.165681 2.891095 41 H 5.817163 1.094608 3.393710 2.177542 2.728032 42 H 3.932183 4.244503 1.096165 2.943564 2.820063 43 H 6.573889 2.153577 3.100558 1.096602 2.199309 44 H 6.555141 2.611504 3.350811 2.209420 1.100000 45 H 4.600541 4.263880 2.205799 3.347883 2.182525 46 H 4.320393 3.113277 2.167974 2.801017 2.178235 47 H 2.130355 6.106652 2.803671 5.154423 4.840122 26 27 28 29 30 26 C 0.000000 27 C 5.237496 0.000000 28 C 3.450591 2.332923 0.000000 29 C 5.736596 2.376198 2.463113 0.000000 30 C 4.467129 2.721118 1.377974 1.470305 0.000000 31 C 3.387539 4.455252 2.193626 3.581723 2.135529 32 H 9.621728 6.678356 8.064983 8.709219 8.898070 33 H 7.267137 4.821003 6.342117 7.181773 7.318261 34 H 11.836120 10.295639 11.285878 12.447594 12.358055 35 H 10.517310 8.222247 9.733288 10.559482 10.731870 36 H 3.225328 7.627169 6.130832 8.583680 7.323459 37 H 5.803497 2.059074 3.891394 4.406057 4.658455 38 H 6.948226 1.990568 4.318057 3.836475 4.605639 39 H 3.805177 2.095488 2.073716 3.831639 3.302347 40 H 3.899290 5.596743 5.314651 7.388643 6.648504 41 H 2.981212 4.169081 3.836116 5.780988 5.084801 42 H 2.178842 5.426856 3.336347 5.631550 4.227946 43 H 3.290996 5.835436 4.860448 7.238917 6.205800 44 H 2.199510 6.386617 5.175288 7.452785 6.358765 45 H 1.091864 6.096838 4.128149 6.263317 4.922161 46 H 1.094741 4.707456 3.189719 5.259084 4.148176 47 H 3.518448 5.519828 3.223013 4.610739 3.193082 31 32 33 34 35 31 C 0.000000 32 H 9.937818 0.000000 33 H 8.433096 4.493911 0.000000 34 H 12.959756 4.173299 6.943594 0.000000 35 H 11.755445 3.730413 3.825768 4.116526 0.000000 36 H 6.082216 9.903134 8.121602 10.988893 10.508662 37 H 6.077339 5.435952 2.777710 8.811867 6.310863 38 H 6.442226 5.840891 3.970404 9.649434 7.106859 39 H 4.044754 6.261777 4.464748 9.310407 7.719324 40 H 6.565122 7.347794 4.498272 8.787129 7.190965 41 H 5.227726 7.588514 4.451580 9.780306 7.820374 42 H 2.687276 9.311727 7.990881 11.600321 10.915693 43 H 5.582228 7.478684 5.983628 8.916238 8.325971 44 H 5.558214 9.597825 6.859531 11.153808 9.794963 45 H 3.484702 10.680718 8.338721 12.849034 11.596794 46 H 3.520591 9.545163 6.790962 11.943271 10.251356 47 H 1.082521 10.754802 9.320498 13.599239 12.581855 36 37 38 39 40 36 H 0.000000 37 H 7.610951 0.000000 38 H 9.064337 1.703132 0.000000 39 H 5.674824 2.453298 3.517978 0.000000 40 H 3.839783 4.684528 6.361407 3.875237 0.000000 41 H 4.407137 3.651806 5.183659 2.729928 1.787307 42 H 3.613064 6.332721 7.271726 3.915566 5.059589 43 H 2.443444 5.558412 7.043028 3.752385 2.442245 44 H 2.339750 6.244654 7.715314 4.715306 2.615778 45 H 3.439800 6.817847 7.876854 4.810341 4.839757 46 H 4.078389 5.233132 6.336033 3.568723 3.816360 47 H 5.939672 7.071897 7.509373 4.926878 7.041576 41 42 43 44 45 41 H 0.000000 42 H 4.383088 0.000000 43 H 3.072514 3.394344 0.000000 44 H 2.647280 3.882069 2.805371 0.000000 45 H 3.995798 2.433859 4.124607 2.710721 0.000000 46 H 2.510540 3.055790 3.852157 2.445685 1.779561 47 H 5.843888 2.580631 5.838025 5.696335 3.311800 46 47 46 H 0.000000 47 H 3.876967 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.304082 -0.563453 -0.167687 2 15 0 1.213938 0.949204 1.059208 3 15 0 6.001796 -0.235721 -0.656531 4 8 0 1.960933 0.304897 -0.278741 5 8 0 4.486384 0.440967 -0.656608 6 8 0 -0.256869 1.087155 0.452575 7 8 0 3.126093 -1.618168 -1.330810 8 8 0 1.069749 -0.317792 2.034976 9 8 0 6.421945 -0.225270 0.873555 10 8 0 6.932607 0.908423 -1.244987 11 8 0 -3.552745 4.490062 -0.651778 12 8 0 -2.554160 1.569564 -0.955892 13 8 0 3.583698 -1.049636 1.218653 14 8 0 1.848609 2.169330 1.581662 15 8 0 5.938819 -1.523567 -1.396172 16 8 0 -5.171673 -4.221865 0.059891 17 7 0 -0.965766 -2.533591 0.929273 18 7 0 -4.471427 0.238538 -0.820836 19 7 0 -2.598756 -1.047760 0.194258 20 7 0 -3.106163 -3.355990 0.574239 21 7 0 -5.974457 -1.437140 -0.929782 22 6 0 -1.158831 2.104690 0.961119 23 6 0 -3.980187 1.602835 -0.882503 24 6 0 -1.984551 2.647751 -0.200074 25 6 0 -3.173976 3.504961 0.297702 26 6 0 -4.300816 2.474140 0.341457 27 6 0 -2.284676 -2.354327 0.570463 28 6 0 -3.871853 -0.887507 -0.308079 29 6 0 -4.428391 -3.255130 0.081217 30 6 0 -4.796360 -1.907055 -0.376045 31 6 0 -5.752698 -0.178002 -1.186155 32 1 0 4.016016 -1.954309 -1.607083 33 1 0 1.954048 -0.728855 2.193153 34 1 0 7.134585 0.758157 -2.184556 35 1 0 5.700444 -0.592399 1.430002 36 1 0 -2.837313 5.140561 -0.731438 37 1 0 -0.498337 -1.776419 1.415920 38 1 0 -0.806130 -3.449316 1.330241 39 1 0 -1.863521 -0.414382 -0.100588 40 1 0 -0.581411 2.907353 1.429030 41 1 0 -1.793644 1.625007 1.712839 42 1 0 -4.386480 2.054562 -1.794888 43 1 0 -1.334337 3.219266 -0.873224 44 1 0 -2.973609 3.955122 1.281169 45 1 0 -5.283717 2.946181 0.284452 46 1 0 -4.249485 1.868816 1.252174 47 1 0 -6.451460 0.514863 -1.637289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2146594 0.0595867 0.0506396 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4073.9216937029 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67100000 A.U. after 11 cycles Convg = 0.8605D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002380813 RMS 0.000316096 Step number 80 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.52D+00 RLast= 6.96D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00236 0.00345 0.00387 0.00472 0.00508 Eigenvalues --- 0.00605 0.00744 0.00928 0.01155 0.01266 Eigenvalues --- 0.01567 0.01666 0.01850 0.02114 0.02313 Eigenvalues --- 0.02337 0.02507 0.02788 0.02993 0.03060 Eigenvalues --- 0.03158 0.03210 0.03523 0.03682 0.04069 Eigenvalues --- 0.04437 0.04607 0.04963 0.05210 0.05395 Eigenvalues --- 0.05563 0.05652 0.05883 0.05990 0.06276 Eigenvalues --- 0.06541 0.06750 0.07355 0.07511 0.08057 Eigenvalues --- 0.08523 0.09727 0.11295 0.11751 0.12013 Eigenvalues --- 0.13783 0.14188 0.14376 0.14413 0.15060 Eigenvalues --- 0.15242 0.15590 0.15726 0.15939 0.15994 Eigenvalues --- 0.16064 0.16220 0.16408 0.16753 0.16909 Eigenvalues --- 0.17433 0.17762 0.18046 0.18668 0.20045 Eigenvalues --- 0.20094 0.20936 0.21407 0.21958 0.22208 Eigenvalues --- 0.22948 0.23677 0.24181 0.24395 0.24847 Eigenvalues --- 0.24996 0.25014 0.25227 0.25471 0.25916 Eigenvalues --- 0.26265 0.27581 0.27728 0.28172 0.30976 Eigenvalues --- 0.33417 0.33909 0.34070 0.34279 0.34317 Eigenvalues --- 0.34388 0.34468 0.34493 0.37449 0.38369 Eigenvalues --- 0.39576 0.40436 0.41780 0.43865 0.44146 Eigenvalues --- 0.45451 0.47610 0.50310 0.51073 0.51360 Eigenvalues --- 0.53518 0.54689 0.56018 0.56789 0.58498 Eigenvalues --- 0.60714 0.61234 0.61506 0.62355 0.64352 Eigenvalues --- 0.64734 0.68061 0.72240 0.75463 0.77088 Eigenvalues --- 0.80079 0.80261 0.82061 0.90578 0.92363 Eigenvalues --- 0.95807 0.98071 0.99741 0.99823 1.00970 Eigenvalues --- 1.01892 1.03749 1.08598 1.19773 1.86368 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 3.32773 -2.11578 -2.46310 1.18933 2.36425 DIIS coeff's: -1.17754 -0.39936 -0.81217 3.17984 -1.31577 DIIS coeff's: -2.69237 2.31114 0.48017 -1.24606 0.35138 DIIS coeff's: -0.61275 1.43332 -0.80225 Cosine: 0.810 > 0.500 Length: 1.571 GDIIS step was calculated using 18 of the last 54 vectors. Iteration 1 RMS(Cart)= 0.03494429 RMS(Int)= 0.00027554 Iteration 2 RMS(Cart)= 0.00057693 RMS(Int)= 0.00001784 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001784 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02971 -0.00238 -0.00448 -0.00075 -0.00523 3.02447 R2 3.07378 0.00080 -0.00099 0.00069 -0.00029 3.07348 R3 2.98610 0.00034 0.00099 0.00009 0.00107 2.98717 R4 2.82607 0.00025 0.00047 0.00014 0.00061 2.82669 R5 3.14129 0.00035 0.00199 0.00047 0.00246 3.14375 R6 3.01783 0.00001 0.00032 -0.00004 0.00027 3.01810 R7 3.03429 -0.00046 -0.00078 -0.00061 -0.00139 3.03290 R8 2.78019 -0.00003 0.00019 -0.00012 0.00006 2.78025 R9 3.13625 -0.00011 -0.00005 -0.00028 -0.00033 3.13592 R10 2.99854 -0.00031 -0.00097 0.00003 -0.00094 2.99760 R11 3.00089 -0.00025 -0.00126 0.00016 -0.00110 2.99979 R12 2.80901 -0.00005 -0.00029 0.00014 -0.00014 2.80887 R13 2.74338 0.00019 0.00309 -0.00048 0.00261 2.74599 R14 1.87195 -0.00045 -0.00112 0.00019 -0.00093 1.87102 R15 1.86689 0.00038 0.00059 0.00040 0.00099 1.86788 R16 1.85634 0.00029 0.00059 -0.00011 0.00048 1.85682 R17 1.83815 -0.00000 -0.00021 0.00004 -0.00017 1.83798 R18 2.68275 -0.00002 -0.00052 0.00027 -0.00024 2.68250 R19 1.83346 -0.00000 0.00001 0.00001 0.00001 1.83347 R20 2.69910 0.00035 -0.00046 0.00014 -0.00032 2.69878 R21 2.71108 0.00024 -0.00021 0.00008 -0.00013 2.71095 R22 2.30477 -0.00035 -0.00040 -0.00003 -0.00043 2.30434 R23 2.60509 0.00080 0.00256 0.00006 0.00263 2.60771 R24 1.91658 -0.00007 0.00036 -0.00030 0.00006 1.91664 R25 1.91303 -0.00004 0.00020 -0.00026 -0.00006 1.91297 R26 2.74266 0.00016 0.00033 0.00011 0.00044 2.74310 R27 2.59821 0.00048 -0.00003 -0.00005 -0.00010 2.59811 R28 2.63792 0.00012 0.00026 -0.00001 0.00025 2.63817 R29 2.63703 0.00036 -0.00226 0.00007 -0.00217 2.63485 R30 2.60398 0.00036 0.00014 -0.00050 -0.00035 2.60363 R31 1.91663 0.00016 0.00001 -0.00017 -0.00017 1.91646 R32 2.44804 -0.00031 -0.00033 0.00026 -0.00007 2.44797 R33 2.67350 0.00088 0.00192 0.00039 0.00231 2.67581 R34 2.61531 0.00004 0.00029 -0.00003 0.00027 2.61558 R35 2.46414 -0.00031 -0.00033 0.00013 -0.00018 2.46396 R36 2.88151 -0.00011 -0.00063 -0.00028 -0.00091 2.88060 R37 2.06718 0.00001 -0.00016 -0.00002 -0.00018 2.06700 R38 2.06851 -0.00004 -0.00044 0.00029 -0.00014 2.06836 R39 2.90308 -0.00004 -0.00092 0.00044 -0.00048 2.90261 R40 2.07145 0.00000 -0.00003 0.00008 0.00005 2.07150 R41 2.92592 -0.00003 0.00091 -0.00035 0.00056 2.92648 R42 2.07228 -0.00000 -0.00009 0.00006 -0.00003 2.07225 R43 2.88719 -0.00016 0.00040 -0.00028 0.00012 2.88731 R44 2.07870 0.00000 -0.00007 0.00000 -0.00007 2.07863 R45 2.06332 0.00000 -0.00002 -0.00001 -0.00003 2.06329 R46 2.06876 -0.00001 -0.00012 0.00015 0.00003 2.06879 R47 2.60399 0.00021 0.00028 0.00010 0.00037 2.60436 R48 2.77847 -0.00028 -0.00034 -0.00027 -0.00063 2.77784 R49 2.04567 0.00004 0.00008 -0.00000 0.00008 2.04575 A1 1.82727 0.00011 0.00225 -0.00098 0.00127 1.82854 A2 1.78868 -0.00028 -0.00111 0.00089 -0.00023 1.78845 A3 1.97897 0.00034 0.00141 -0.00009 0.00132 1.98029 A4 1.84709 -0.00020 -0.00070 -0.00015 -0.00084 1.84624 A5 1.92143 -0.00009 -0.00068 0.00020 -0.00048 1.92095 A6 2.07878 0.00009 -0.00086 -0.00000 -0.00086 2.07792 A7 1.71288 -0.00057 0.00141 0.00013 0.00153 1.71442 A8 1.79634 0.00065 0.00068 -0.00052 0.00016 1.79649 A9 1.99700 -0.00026 -0.00363 0.00048 -0.00315 1.99385 A10 1.78882 -0.00009 -0.00070 0.00056 -0.00014 1.78868 A11 2.04943 0.00028 0.00122 -0.00117 0.00005 2.04948 A12 2.06842 -0.00003 0.00120 0.00050 0.00170 2.07012 A13 1.81227 -0.00002 -0.00033 0.00032 -0.00000 1.81227 A14 1.81464 0.00003 0.00047 0.00008 0.00055 1.81518 A15 1.89077 -0.00007 -0.00008 -0.00010 -0.00018 1.89059 A16 1.76948 0.00006 -0.00039 -0.00044 -0.00083 1.76865 A17 2.09063 0.00012 0.00054 -0.00010 0.00044 2.09107 A18 2.05406 -0.00012 -0.00022 0.00029 0.00007 2.05413 A19 2.13016 0.00066 0.00237 0.00196 0.00433 2.13449 A20 1.99535 -0.00045 0.00092 -0.00054 0.00038 1.99572 A21 2.09404 0.00046 -0.00145 0.00051 -0.00095 2.09310 A22 1.90772 0.00010 0.00001 -0.00024 -0.00023 1.90749 A23 1.92330 -0.00011 -0.00117 0.00125 0.00009 1.92338 A24 1.92760 0.00004 0.00019 0.00031 0.00049 1.92809 A25 1.94803 -0.00007 0.00037 0.00014 0.00051 1.94853 A26 1.90013 -0.00000 -0.00022 0.00043 0.00021 1.90034 A27 1.93032 -0.00007 -0.00011 -0.00005 -0.00018 1.93014 A28 2.05867 0.00006 -0.00080 0.00057 -0.00019 2.05848 A29 1.95152 -0.00017 -0.00135 -0.00047 -0.00178 1.94974 A30 1.99609 0.00000 0.00206 -0.00065 0.00147 1.99756 A31 2.26284 0.00115 0.00217 -0.00025 0.00201 2.26485 A32 2.18958 -0.00108 -0.00270 0.00032 -0.00229 2.18729 A33 1.82707 -0.00009 0.00015 -0.00019 -0.00001 1.82706 A34 1.99886 -0.00004 0.00106 0.00042 0.00140 2.00026 A35 2.09431 0.00002 0.00435 0.00025 0.00447 2.09878 A36 2.08420 0.00010 0.00321 0.00048 0.00356 2.08776 A37 2.13711 -0.00016 -0.00061 -0.00015 -0.00076 2.13634 A38 1.83565 -0.00001 -0.00006 -0.00005 -0.00012 1.83553 A39 1.89580 -0.00067 -0.00059 0.00062 0.00003 1.89583 A40 1.91366 -0.00011 -0.00153 0.00017 -0.00136 1.91230 A41 1.86893 0.00054 -0.00037 0.00051 0.00014 1.86907 A42 1.92864 0.00020 0.00065 -0.00032 0.00032 1.92896 A43 1.94443 0.00010 0.00174 -0.00084 0.00090 1.94533 A44 1.91126 -0.00006 0.00002 -0.00011 -0.00008 1.91118 A45 1.89464 0.00081 0.00004 0.00040 0.00044 1.89509 A46 1.83643 0.00001 0.00044 -0.00025 0.00019 1.83662 A47 1.91441 -0.00040 0.00018 -0.00077 -0.00058 1.91383 A48 2.01380 -0.00070 -0.00148 0.00026 -0.00122 2.01258 A49 1.87265 -0.00005 0.00015 0.00031 0.00046 1.87311 A50 1.93057 0.00033 0.00071 -0.00003 0.00068 1.93125 A51 1.92681 -0.00014 0.00169 -0.00023 0.00146 1.92827 A52 1.85505 -0.00007 -0.00005 0.00019 0.00013 1.85518 A53 1.87937 0.00023 -0.00058 0.00046 -0.00012 1.87925 A54 1.94802 0.00037 -0.00143 0.00015 -0.00128 1.94675 A55 1.90921 -0.00022 -0.00059 0.00013 -0.00046 1.90875 A56 1.94368 -0.00017 0.00104 -0.00068 0.00036 1.94404 A57 1.95423 -0.00009 0.00038 0.00017 0.00055 1.95478 A58 1.86560 -0.00017 0.00019 0.00011 0.00030 1.86590 A59 1.94184 0.00004 -0.00010 0.00026 0.00016 1.94200 A60 1.77445 0.00022 -0.00065 -0.00025 -0.00091 1.77354 A61 1.95419 -0.00001 -0.00009 -0.00008 -0.00017 1.95403 A62 1.96584 0.00001 0.00026 -0.00025 0.00002 1.96586 A63 1.77820 0.00005 0.00000 0.00022 0.00022 1.77841 A64 1.97304 0.00007 0.00075 -0.00032 0.00043 1.97348 A65 1.91708 -0.00008 -0.00085 0.00070 -0.00014 1.91693 A66 1.95062 -0.00016 0.00078 -0.00096 -0.00018 1.95044 A67 1.94154 0.00011 -0.00121 0.00073 -0.00047 1.94106 A68 1.90148 0.00001 0.00042 -0.00030 0.00013 1.90161 A69 1.99025 0.00021 0.00024 -0.00015 0.00008 1.99033 A70 2.10063 -0.00043 -0.00105 0.00036 -0.00070 2.09994 A71 2.19201 0.00023 0.00080 -0.00022 0.00060 2.19261 A72 2.25763 0.00049 0.00121 0.00014 0.00140 2.25903 A73 1.87025 -0.00023 -0.00025 0.00020 -0.00006 1.87018 A74 2.15531 -0.00026 -0.00103 -0.00034 -0.00133 2.15397 A75 2.11666 -0.00005 -0.00002 -0.00009 -0.00010 2.11657 A76 2.17583 0.00016 0.00055 0.00016 0.00073 2.17657 A77 1.99067 -0.00011 -0.00054 -0.00007 -0.00064 1.99003 A78 1.91732 0.00014 0.00011 -0.00010 0.00002 1.91733 A79 2.27679 -0.00048 -0.00095 -0.00021 -0.00113 2.27565 A80 2.08878 0.00035 0.00074 0.00033 0.00106 2.08984 A81 1.97445 0.00020 0.00005 0.00014 0.00018 1.97463 A82 2.10662 -0.00013 -0.00026 -0.00011 -0.00036 2.10626 A83 2.20211 -0.00007 0.00020 -0.00003 0.00017 2.20228 D1 -1.81046 -0.00009 -0.01064 -0.00342 -0.01406 -1.82452 D2 2.54767 0.00019 -0.01023 -0.00326 -0.01349 2.53418 D3 0.28429 0.00007 -0.00922 -0.00387 -0.01309 0.27120 D4 -3.12620 0.00030 -0.00035 -0.00047 -0.00083 -3.12703 D5 -1.24375 -0.00004 -0.00097 0.00008 -0.00090 -1.24465 D6 1.02422 -0.00013 -0.00302 0.00011 -0.00291 1.02131 D7 2.73307 -0.00017 0.00875 -0.00168 0.00708 2.74015 D8 0.82297 -0.00011 0.00695 -0.00090 0.00606 0.82903 D9 -1.35005 0.00011 0.00909 -0.00104 0.00806 -1.34199 D10 -2.73167 0.00032 0.00908 0.00439 0.01347 -2.71820 D11 -0.90095 0.00020 0.00888 0.00490 0.01378 -0.88717 D12 1.36699 0.00049 0.00851 0.00547 0.01397 1.38096 D13 -2.66535 0.00101 0.02862 0.00821 0.03683 -2.62853 D14 1.78082 0.00050 0.02769 0.00860 0.03628 1.81710 D15 -0.51849 0.00042 0.02575 0.00830 0.03405 -0.48444 D16 0.97694 0.00002 -0.00614 -0.00600 -0.01214 0.96480 D17 2.74873 -0.00044 -0.00467 -0.00584 -0.01051 2.73822 D18 -1.24657 -0.00017 -0.00271 -0.00655 -0.00926 -1.25583 D19 -1.35226 0.00014 0.00249 0.00023 0.00272 -1.34954 D20 3.08596 0.00007 0.00287 0.00058 0.00345 3.08941 D21 0.88797 0.00024 0.00289 0.00025 0.00314 0.89111 D22 0.84811 -0.00001 -0.00447 0.00386 -0.00061 0.84750 D23 2.72697 0.00003 -0.00418 0.00389 -0.00029 2.72668 D24 -1.26277 0.00002 -0.00444 0.00380 -0.00064 -1.26341 D25 -1.75316 -0.00008 0.01276 0.00236 0.01512 -1.73804 D26 2.65301 -0.00009 0.01309 0.00214 0.01523 2.66824 D27 0.33732 -0.00022 0.01288 0.00245 0.01534 0.35266 D28 2.50326 0.00012 0.01007 -0.00344 0.00664 2.50990 D29 0.39411 0.00035 0.01060 -0.00354 0.00705 0.40116 D30 -1.67804 0.00017 0.01160 -0.00380 0.00781 -1.67023 D31 -1.16965 0.00008 0.00045 0.00013 0.00057 -1.16908 D32 -3.09846 -0.00004 0.00093 0.00028 0.00122 -3.09724 D33 1.03191 0.00003 0.00054 0.00036 0.00090 1.03281 D34 -2.49169 0.00038 0.00186 0.00055 0.00242 -2.48927 D35 -0.32661 0.00001 0.00038 0.00094 0.00132 -0.32529 D36 1.75039 0.00020 0.00155 0.00038 0.00194 1.75232 D37 2.02786 0.00047 -0.00172 -0.00093 -0.00266 2.02520 D38 -0.08752 0.00014 -0.00093 -0.00109 -0.00202 -0.08954 D39 -2.17211 0.00026 -0.00182 -0.00063 -0.00245 -2.17456 D40 0.61954 0.00011 0.00602 0.00046 0.00650 0.62603 D41 -2.54656 0.00021 0.00558 0.00018 0.00577 -2.54078 D42 2.98768 -0.00001 0.00706 -0.00050 0.00655 2.99423 D43 -0.17841 0.00009 0.00662 -0.00078 0.00582 -0.17259 D44 0.50626 0.00057 -0.01119 0.00011 -0.01109 0.49517 D45 -1.54903 0.00042 -0.01085 -0.00003 -0.01088 -1.55991 D46 2.57396 0.00050 -0.01086 -0.00042 -0.01128 2.56268 D47 -2.74207 0.00034 -0.01356 -0.00155 -0.01511 -2.75717 D48 1.48583 0.00019 -0.01322 -0.00168 -0.01490 1.47093 D49 -0.67436 0.00027 -0.01324 -0.00207 -0.01531 -0.68967 D50 -0.09771 -0.00004 -0.00193 -0.00238 -0.00431 -0.10202 D51 3.04512 -0.00023 -0.00123 -0.00156 -0.00280 3.04232 D52 3.13371 0.00022 0.00024 -0.00102 -0.00078 3.13293 D53 -0.00664 0.00003 0.00093 -0.00020 0.00073 -0.00591 D54 -3.04723 0.00000 -0.00004 0.00196 0.00192 -3.04531 D55 0.09845 0.00009 0.00093 0.00174 0.00267 0.10111 D56 0.00947 -0.00009 -0.00176 0.00064 -0.00112 0.00834 D57 -3.12804 -0.00001 -0.00079 0.00041 -0.00038 -3.12842 D58 3.02102 0.00023 0.00685 -0.00121 0.00565 3.02667 D59 -0.09458 0.00014 0.00735 -0.00092 0.00645 -0.08813 D60 0.36003 0.00004 -0.01196 -0.00375 -0.01573 0.34430 D61 -2.75557 -0.00005 -0.01146 -0.00346 -0.01493 -2.77051 D62 -3.08345 -0.00026 -0.00416 0.00131 -0.00286 -3.08631 D63 0.05672 -0.00005 -0.00494 0.00036 -0.00459 0.05213 D64 -0.41946 -0.00009 0.01486 0.00377 0.01865 -0.40081 D65 2.72071 0.00012 0.01408 0.00283 0.01692 2.73763 D66 -3.02206 -0.00023 -0.00186 0.00018 -0.00167 -3.02374 D67 0.09201 -0.00012 -0.00237 -0.00013 -0.00250 0.08952 D68 3.10462 0.00011 -0.00387 0.00082 -0.00304 3.10157 D69 -0.04374 -0.00002 -0.00485 0.00154 -0.00332 -0.04706 D70 0.00346 -0.00009 -0.00114 0.00064 -0.00051 0.00296 D71 -3.11132 -0.00015 0.00194 -0.00006 0.00186 -3.10946 D72 -0.00803 0.00011 0.00180 -0.00079 0.00101 -0.00702 D73 3.12921 0.00002 0.00076 -0.00055 0.00022 3.12942 D74 0.86532 0.00051 0.00675 0.00016 0.00692 0.87224 D75 2.92447 0.00056 0.00688 0.00033 0.00721 2.93168 D76 -1.19973 0.00044 0.00682 -0.00034 0.00647 -1.19326 D77 2.96521 0.00007 0.00489 0.00057 0.00547 2.97067 D78 -1.25884 0.00013 0.00502 0.00075 0.00576 -1.25308 D79 0.90015 0.00001 0.00495 0.00007 0.00502 0.90517 D80 -1.18914 0.00020 0.00655 -0.00036 0.00620 -1.18294 D81 0.87000 0.00026 0.00668 -0.00019 0.00649 0.87649 D82 3.02899 0.00014 0.00662 -0.00086 0.00575 3.03474 D83 0.60587 -0.00013 0.00034 -0.00027 0.00007 0.60594 D84 2.70172 -0.00026 0.00163 -0.00143 0.00020 2.70192 D85 -1.45369 -0.00025 0.00209 -0.00152 0.00056 -1.45313 D86 2.69346 0.00048 -0.00017 0.00021 0.00005 2.69351 D87 -1.49387 0.00036 0.00113 -0.00095 0.00018 -1.49369 D88 0.63391 0.00036 0.00158 -0.00104 0.00054 0.63445 D89 -1.46030 0.00017 -0.00050 0.00080 0.00030 -1.45999 D90 0.63556 0.00004 0.00080 -0.00036 0.00043 0.63599 D91 2.76333 0.00005 0.00125 -0.00046 0.00080 2.76413 D92 -1.52393 -0.00007 0.00079 0.00082 0.00161 -1.52232 D93 0.46190 -0.00018 0.00081 0.00088 0.00169 0.46359 D94 2.56444 -0.00005 0.00069 0.00040 0.00110 2.56554 D95 2.65754 -0.00007 -0.00042 0.00090 0.00048 2.65802 D96 -1.63982 -0.00018 -0.00039 0.00096 0.00056 -1.63926 D97 0.46272 -0.00004 -0.00051 0.00049 -0.00003 0.46269 D98 0.51816 0.00007 0.00062 0.00111 0.00173 0.51989 D99 2.50399 -0.00004 0.00064 0.00117 0.00181 2.50580 D100 -1.67666 0.00010 0.00052 0.00070 0.00122 -1.67544 D101 1.41700 0.00007 -0.00033 -0.00026 -0.00058 1.41642 D102 -0.69453 0.00003 -0.00159 0.00046 -0.00114 -0.69566 D103 -2.82424 0.00005 -0.00183 0.00099 -0.00083 -2.82508 D104 -0.63398 0.00013 -0.00053 -0.00037 -0.00090 -0.63488 D105 -2.74550 0.00010 -0.00180 0.00034 -0.00146 -2.74696 D106 1.40797 0.00012 -0.00203 0.00088 -0.00115 1.40681 D107 -2.72832 0.00000 -0.00015 -0.00001 -0.00017 -2.72848 D108 1.44334 -0.00003 -0.00142 0.00070 -0.00072 1.44262 D109 -0.68637 -0.00001 -0.00166 0.00124 -0.00042 -0.68679 D110 0.00225 0.00003 0.00009 -0.00026 -0.00017 0.00208 D111 3.12036 0.00007 -0.00262 0.00034 -0.00228 3.11808 D112 -3.13820 -0.00014 0.00072 0.00050 0.00123 -3.13697 D113 -0.02008 -0.00010 -0.00199 0.00110 -0.00089 -0.02097 D114 -0.02650 0.00005 0.00251 -0.00049 0.00203 -0.02447 D115 -3.13907 -0.00001 0.00585 -0.00124 0.00461 -3.13445 D116 3.12213 0.00019 0.00354 -0.00123 0.00232 3.12445 D117 0.00956 0.00012 0.00687 -0.00198 0.00490 0.01446 Item Value Threshold Converged? Maximum Force 0.002381 0.002500 YES RMS Force 0.000316 0.001667 YES Maximum Displacement 0.153622 0.010000 NO RMS Displacement 0.035224 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.859092 0.000000 3 P 2.761227 5.232019 0.000000 4 O 1.600481 1.663602 4.092707 0.000000 5 O 1.626417 3.740845 1.659460 2.556130 0.000000 6 O 3.971891 1.597112 6.498469 2.465544 4.922261 7 O 1.580745 3.992122 3.261312 2.480511 2.557825 8 O 3.144251 1.604941 5.619820 2.557032 4.418299 9 O 3.302501 5.351412 1.586262 4.634360 2.555189 10 O 4.061101 6.178306 1.587421 5.099794 2.559003 11 O 8.510395 6.180750 10.642857 6.912893 8.984592 12 O 6.285955 4.324946 8.762500 4.748179 7.153915 13 O 1.495818 3.107885 3.164528 2.589469 2.559653 14 O 3.563256 1.471247 5.316800 2.634736 3.886538 15 O 3.063138 5.877338 1.486391 4.517331 2.552258 16 O 9.300552 8.288187 11.957970 8.523787 10.823519 17 N 4.883439 4.126567 7.556951 4.314948 6.467398 18 N 7.867063 6.035722 10.516270 6.487391 8.996755 19 N 5.965919 4.399690 8.715561 4.823116 7.330499 20 N 7.092703 6.129559 9.769267 6.375555 8.644888 21 N 9.394865 7.838075 12.092746 8.201234 10.687872 22 C 5.316552 2.641568 7.705130 3.803201 6.102296 23 C 7.640278 5.588486 10.167850 6.125876 8.567691 24 C 6.174539 3.836559 8.498931 4.578808 6.848459 25 C 7.651584 5.134664 9.945467 6.065930 8.295186 26 C 8.207396 5.766905 10.704608 6.660887 9.079807 27 C 5.966407 4.848749 8.692161 5.141039 7.484438 28 C 7.218866 5.584710 9.941173 5.997128 8.514923 29 C 8.251591 7.114952 10.948996 7.388373 9.747343 30 C 8.260901 6.815396 10.984079 7.165169 9.636640 31 C 9.153988 7.411735 11.808005 7.821361 10.316224 32 H 2.124426 4.835248 2.794521 3.328966 2.621076 33 H 2.716540 2.156036 4.970036 2.674288 3.985149 34 H 4.521819 6.758066 2.145874 5.524053 3.066932 35 H 2.877760 4.765484 2.138211 4.203970 2.625648 36 H 8.369615 6.098709 10.319421 6.797110 8.674638 37 H 4.330988 3.247043 7.026124 3.686115 5.874009 38 H 5.305519 4.863876 7.846220 5.000388 6.927236 39 H 5.194981 3.571876 7.916891 3.934232 6.467868 40 H 5.436850 2.682539 7.577717 3.999530 5.995434 41 H 5.864253 3.148130 8.363397 4.455362 6.820419 42 H 8.286719 6.388266 10.710919 6.766673 9.106454 43 H 5.998416 3.923782 8.096266 4.412447 6.438231 44 H 7.854839 5.156051 10.077281 6.315438 8.451825 45 H 9.289835 6.841589 11.766385 7.735529 10.133432 46 H 8.071186 5.541115 10.646504 6.595313 9.063667 47 H 9.951617 8.142412 12.552314 8.558245 11.022801 6 7 8 9 10 6 O 0.000000 7 O 4.674118 0.000000 8 O 2.496955 4.144971 0.000000 9 O 6.825999 4.200705 5.477766 0.000000 10 O 7.400924 4.570656 6.831630 2.454799 0.000000 11 O 4.865104 9.035066 7.205715 11.136558 11.082736 12 O 2.742962 6.511730 5.061878 9.347988 9.538791 13 O 4.461435 2.651967 2.741294 2.971201 4.592674 14 O 2.622973 4.948917 2.646074 5.233083 5.976483 15 O 6.972909 2.816253 6.075094 2.658906 2.631037 16 O 7.257244 8.901924 7.609714 12.332386 13.293357 17 N 3.734899 4.833460 3.194717 7.770181 8.941325 18 N 4.490405 7.860833 6.253035 11.054615 11.473027 19 N 3.191140 5.988117 4.161886 9.105041 9.878626 20 N 5.292014 6.830948 5.353934 10.069955 11.127566 21 N 6.409664 9.168958 7.714165 12.617535 13.186865 22 C 1.453114 6.108425 3.482419 7.937736 8.472249 23 C 3.994125 7.813060 6.141349 10.720115 10.965768 24 C 2.418651 6.723238 4.817544 8.952827 9.146881 25 C 3.793322 8.256466 5.988479 10.312828 10.539535 26 C 4.279866 8.639195 6.298877 11.077605 11.459289 27 C 4.009124 5.849674 4.177986 8.998674 10.002689 28 C 4.197636 7.150863 5.490248 10.406988 11.041893 29 C 6.044843 7.941811 6.520971 11.331528 12.246435 30 C 5.510335 8.047724 6.527339 11.444041 12.156963 31 C 5.879906 9.033633 7.538457 12.374047 12.784915 32 H 5.626202 0.990103 4.952102 3.861825 4.106990 33 H 3.347231 3.806278 0.988441 4.681990 6.264624 34 H 7.856229 4.735221 7.462969 3.292045 0.972620 35 H 6.269964 3.909158 4.676872 0.982586 3.304333 36 H 4.947874 8.978358 7.276979 10.815272 10.635205 37 H 3.040987 4.596068 2.217421 7.129269 8.371606 38 H 4.667433 5.177119 3.708125 7.963046 9.310039 39 H 2.280560 5.299789 3.622090 8.364723 9.007593 40 H 2.091072 6.446303 3.705284 7.695751 8.209047 41 H 2.060175 6.637134 3.499025 8.471100 9.245019 42 H 4.804819 8.362015 7.074489 11.376691 11.415482 43 H 2.729090 6.542771 5.176097 8.663480 8.585840 44 H 4.036265 8.640864 5.958094 10.288754 10.646305 45 H 5.365329 9.699207 7.368796 12.148492 12.483601 46 H 4.148742 8.567545 5.820240 10.889533 11.505016 47 H 6.568421 9.847212 8.404631 13.161764 13.445901 11 12 13 14 15 11 O 0.000000 12 O 3.101191 0.000000 13 O 9.221809 7.019757 0.000000 14 O 6.293145 5.129053 3.683998 0.000000 15 O 11.231085 9.050827 3.551018 6.280999 0.000000 16 O 8.890887 6.438043 9.418323 9.609032 11.614189 17 N 7.660155 4.788500 4.822884 5.524993 7.412717 18 N 4.352898 2.338325 8.419844 7.030346 10.602198 19 N 5.691037 2.859263 6.282639 5.662711 8.732431 20 N 7.959275 5.188889 7.136995 7.485924 9.512388 21 N 6.405847 4.556455 9.826061 8.967471 11.981273 22 C 3.743929 2.431458 5.708617 3.062501 8.307924 23 C 2.927715 1.428131 8.291492 6.356261 10.420225 24 C 2.461774 1.434574 6.831039 4.260315 9.018350 25 C 1.419521 2.388066 8.203423 5.347314 10.528003 26 C 2.368773 2.356137 8.688893 6.268998 11.130068 27 C 7.074316 4.219555 6.072996 6.210503 8.554515 28 C 5.400548 2.862529 7.628669 6.753147 9.932427 29 C 7.831330 5.280788 8.418567 8.426163 10.691448 30 C 6.523107 4.178971 8.596614 8.032499 10.850594 31 C 5.184079 3.654249 9.696137 8.419745 11.812346 32 H 9.946559 7.473410 2.994715 5.652810 1.983959 33 H 8.114917 5.956829 1.920087 2.968662 5.414435 34 H 11.389420 9.812840 5.235854 6.657072 2.696214 35 H 10.761077 8.868466 2.170699 4.761196 2.985787 36 H 0.970233 3.588564 9.121073 6.020462 10.997116 37 H 7.284177 4.589437 4.169664 4.591438 7.065381 38 H 8.641839 5.786818 5.040683 6.223339 7.597956 39 H 5.222218 2.268412 5.651889 4.833716 8.012051 40 H 3.955202 3.372768 5.756853 2.532372 8.360518 41 H 4.112020 2.774393 6.040545 3.659637 8.916281 42 H 2.816983 2.072265 9.069204 7.101786 10.934950 43 H 2.567859 2.053207 6.827673 4.174663 8.665304 44 H 2.087514 3.297549 8.254097 5.133014 10.778888 45 H 2.501846 3.299105 9.779277 7.278018 12.195876 46 H 3.313870 2.799350 8.372984 6.090821 11.070616 47 H 5.010106 4.096770 10.563687 9.051667 12.595719 16 17 18 19 20 16 O 0.000000 17 N 4.616237 0.000000 18 N 4.600079 4.801281 0.000000 19 N 4.087587 2.327185 2.488953 0.000000 20 N 2.298795 2.321003 4.091022 2.392997 0.000000 21 N 3.061635 5.455306 2.253799 3.578841 3.764725 22 C 7.549144 4.660003 4.197460 3.561696 5.818668 23 C 6.020361 5.433913 1.451584 3.180869 5.244382 24 C 7.579279 5.408316 3.517125 3.773074 6.160857 25 C 7.987057 6.475771 3.688122 4.603070 6.875186 26 C 6.759995 6.060202 2.524467 3.928553 5.964086 27 C 3.476383 1.379943 3.666190 1.394304 1.295411 28 C 3.598146 3.563058 1.374860 1.377784 2.731776 29 C 1.219404 3.639163 3.608590 2.868962 1.415976 30 C 2.385169 4.096142 2.215235 2.426708 2.420816 31 C 4.270426 5.740755 1.396061 3.551109 4.495106 32 H 9.703956 5.683031 8.824793 6.948705 7.662553 33 H 8.210330 3.650997 7.158436 4.977595 5.919171 34 H 13.556148 9.339925 11.734005 10.221655 11.452785 35 H 11.573013 6.982648 10.464212 8.417315 9.294911 36 H 9.682759 8.081083 5.167765 6.268947 8.605492 37 H 5.446464 1.014244 4.986978 2.539056 3.162585 38 H 4.611003 1.012299 5.627227 3.204482 2.421357 39 H 5.049792 2.522870 2.784960 1.014146 3.266499 40 H 8.591519 5.498073 5.223843 4.621144 6.815931 41 H 6.951430 4.333250 3.933704 3.192808 5.282736 42 H 6.590824 6.337622 2.063065 4.094813 6.043010 43 H 8.425710 6.042111 4.328095 4.577608 6.963489 44 H 8.558361 6.822631 4.524350 5.150679 7.357789 45 H 7.173224 7.021160 3.034392 4.827131 6.682144 46 H 6.277409 5.522376 2.645121 3.534406 5.403009 47 H 5.190998 6.781979 2.159448 4.543333 5.574048 21 22 23 24 25 21 N 0.000000 22 C 6.266283 0.000000 23 C 3.635518 3.406483 0.000000 24 C 5.755330 1.524347 2.353401 0.000000 25 C 5.807027 2.540732 2.379340 1.548624 0.000000 26 C 4.433109 3.221391 1.535995 2.384447 1.527899 27 C 4.087003 4.627251 4.546373 5.075445 5.943733 28 C 2.260722 4.236391 2.559395 4.010340 4.492874 29 C 2.590966 6.344020 4.974222 6.397483 6.882937 30 C 1.384106 5.578268 3.639578 5.356195 5.690699 31 C 1.303871 5.556215 2.529714 4.810060 4.728391 32 H 10.085346 7.048793 8.780811 7.665118 9.202160 33 H 8.544029 4.403633 7.079316 5.719848 6.931040 34 H 13.417603 8.959071 11.237091 9.507727 10.927563 35 H 11.962421 7.392921 10.201228 8.501561 9.843434 36 H 7.287774 3.859640 3.720442 2.688232 1.961575 37 H 5.967676 3.981601 5.374643 4.948061 6.042850 38 H 5.988244 5.594833 6.367234 6.403915 7.433776 39 H 4.319990 2.835350 3.029869 3.071411 4.161984 40 H 7.310173 1.093809 4.310212 2.165416 2.887002 41 H 5.807361 1.094531 3.391241 2.177702 2.729774 42 H 3.933889 4.244045 1.096191 2.943770 2.820458 43 H 6.575483 2.152809 3.101070 1.096586 2.199818 44 H 6.548397 2.609735 3.350818 2.209535 1.099963 45 H 4.591561 4.261386 2.205867 3.347632 2.182443 46 H 4.310749 3.109317 2.167662 2.799333 2.177966 47 H 2.130396 6.099263 2.801208 5.150864 4.829492 26 27 28 29 30 26 C 0.000000 27 C 5.248734 0.000000 28 C 3.455355 2.332845 0.000000 29 C 5.739979 2.376753 2.463746 0.000000 30 C 4.466925 2.720537 1.378169 1.469972 0.000000 31 C 3.377881 4.455040 2.193685 3.581079 2.135472 32 H 9.618294 6.741193 8.104764 8.792095 8.960152 33 H 7.280175 4.814674 6.336279 7.175046 7.311010 34 H 11.830711 10.356392 11.333663 12.528684 12.424618 35 H 10.524468 8.243556 9.749417 10.586167 10.753213 36 H 3.225564 7.633450 6.132825 8.585978 7.323824 37 H 5.820865 2.060241 3.892920 4.406969 4.658775 38 H 6.962771 1.990613 4.318093 3.836150 4.604687 39 H 3.815909 2.096980 2.075564 3.835219 3.305227 40 H 3.894012 5.609912 5.316772 7.392502 6.647615 41 H 2.979711 4.182366 3.836677 5.782115 5.080692 42 H 2.179135 5.425188 3.335433 5.630842 4.228081 43 H 3.291156 5.836476 4.860577 7.240599 6.206800 44 H 2.199556 6.402142 5.180812 7.458103 6.359332 45 H 1.091847 6.107882 4.132779 6.266000 4.921328 46 H 1.094759 4.723768 3.196521 5.264178 4.147904 47 H 3.502978 5.519667 3.223002 4.610091 3.193125 31 32 33 34 35 31 C 0.000000 32 H 9.976494 0.000000 33 H 8.427672 4.478622 0.000000 34 H 13.010877 4.176996 6.935560 0.000000 35 H 11.772725 3.726402 3.821202 4.117382 0.000000 36 H 6.078998 9.849497 8.134244 10.940528 10.506230 37 H 6.078735 5.474861 2.770048 8.846496 6.321481 38 H 6.441981 5.922205 3.965686 9.718627 7.133143 39 H 4.047615 6.281711 4.458244 9.344706 7.732419 40 H 6.557917 7.327252 4.527097 8.758111 7.199066 41 H 5.216918 7.593249 4.474735 9.773764 7.829809 42 H 2.690040 9.300305 7.987743 11.613302 10.923141 43 H 5.583727 7.429325 5.983526 8.890104 8.324126 44 H 5.549536 9.573663 6.884915 11.115190 9.797300 45 H 3.472965 10.676254 8.352991 12.840515 11.603505 46 H 3.508077 9.554881 6.808001 11.941137 10.259617 47 H 1.082563 10.786800 9.315519 13.646134 12.598061 36 37 38 39 40 36 H 0.000000 37 H 7.622832 0.000000 38 H 9.074009 1.703942 0.000000 39 H 5.679561 2.454171 3.519147 0.000000 40 H 3.838578 4.706803 6.382677 3.887864 0.000000 41 H 4.409935 3.676203 5.204439 2.743978 1.787115 42 H 3.612947 6.333991 7.270263 3.914365 5.058371 43 H 2.444706 5.560535 7.045426 3.752190 2.443326 44 H 2.340221 6.269123 7.737151 4.728975 2.609435 45 H 3.440479 6.835688 7.891477 4.820376 4.833848 46 H 4.078439 5.256160 6.356478 3.583522 3.808858 47 H 5.933681 7.073421 7.509243 4.929575 7.031018 41 42 43 44 45 41 H 0.000000 42 H 4.381357 0.000000 43 H 3.072492 3.395801 0.000000 44 H 2.650523 3.882430 2.805269 0.000000 45 H 3.994257 2.434792 4.125522 2.710354 0.000000 46 H 2.507124 3.056021 3.850897 2.445425 1.779643 47 H 5.829977 2.584805 5.839574 5.681808 3.291681 46 47 46 H 0.000000 47 H 3.858238 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.318302 -0.556145 -0.188268 2 15 0 1.214619 0.909279 1.077221 3 15 0 6.022451 -0.231305 -0.642616 4 8 0 1.984084 0.323421 -0.276391 5 8 0 4.512140 0.456162 -0.630105 6 8 0 -0.249461 1.065209 0.458414 7 8 0 3.142291 -1.564914 -1.392493 8 8 0 1.064648 -0.396342 1.998470 9 8 0 6.427922 -0.284058 0.890041 10 8 0 6.967492 0.927419 -1.175686 11 8 0 -3.508639 4.504591 -0.645056 12 8 0 -2.546840 1.572317 -0.951809 13 8 0 3.585139 -1.097954 1.180203 14 8 0 1.838042 2.110630 1.653995 15 8 0 5.957202 -1.488212 -1.433366 16 8 0 -5.240418 -4.187883 0.054737 17 7 0 -0.998925 -2.568279 0.889158 18 7 0 -4.480696 0.264998 -0.814398 19 7 0 -2.615748 -1.056432 0.170832 20 7 0 -3.156058 -3.356125 0.552812 21 7 0 -6.012117 -1.385932 -0.908153 22 6 0 -1.146478 2.088726 0.967643 23 6 0 -3.972112 1.623123 -0.877115 24 6 0 -1.963521 2.641861 -0.194301 25 6 0 -3.141897 3.514535 0.303801 26 6 0 -4.281097 2.497289 0.347484 27 6 0 -2.319425 -2.367171 0.542638 28 6 0 -3.892571 -0.872043 -0.312916 29 6 0 -4.482768 -3.232607 0.073675 30 6 0 -4.834334 -1.876527 -0.371597 31 6 0 -5.773643 -0.129646 -1.163014 32 1 0 4.031198 -1.901205 -1.670084 33 1 0 1.948110 -0.815405 2.143030 34 1 0 7.167003 0.820948 -2.121650 35 1 0 5.698405 -0.666848 1.425534 36 1 0 -2.784946 5.145809 -0.725427 37 1 0 -0.516570 -1.821349 1.377133 38 1 0 -0.850950 -3.489447 1.281971 39 1 0 -1.874606 -0.427315 -0.117981 40 1 0 -0.563553 2.884804 1.439742 41 1 0 -1.786891 1.611696 1.716183 42 1 0 -4.373067 2.079974 -1.789341 43 1 0 -1.304934 3.205108 -0.866250 44 1 0 -2.935578 3.961580 1.287418 45 1 0 -5.258186 2.981392 0.292058 46 1 0 -4.235896 1.890736 1.257729 47 1 0 -6.467048 0.576151 -1.602311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2156689 0.0591843 0.0503883 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4070.4440333466 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67109645 A.U. after 12 cycles Convg = 0.6487D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001140571 RMS 0.000244309 Step number 81 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.37D+00 RLast= 9.73D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00211 0.00339 0.00404 0.00488 0.00509 Eigenvalues --- 0.00618 0.00743 0.00793 0.01156 0.01262 Eigenvalues --- 0.01645 0.01722 0.01796 0.02118 0.02314 Eigenvalues --- 0.02353 0.02439 0.02766 0.02888 0.03053 Eigenvalues --- 0.03136 0.03211 0.03536 0.03639 0.04019 Eigenvalues --- 0.04471 0.04593 0.04964 0.05218 0.05395 Eigenvalues --- 0.05556 0.05650 0.05867 0.05984 0.06295 Eigenvalues --- 0.06544 0.06737 0.07383 0.07470 0.08097 Eigenvalues --- 0.08540 0.09507 0.11304 0.11754 0.12011 Eigenvalues --- 0.13632 0.14248 0.14388 0.14414 0.15065 Eigenvalues --- 0.15250 0.15563 0.15660 0.15955 0.15997 Eigenvalues --- 0.16065 0.16247 0.16411 0.16715 0.16932 Eigenvalues --- 0.17425 0.17773 0.18072 0.18671 0.19929 Eigenvalues --- 0.20110 0.20935 0.21380 0.21858 0.22422 Eigenvalues --- 0.23034 0.23673 0.24054 0.24340 0.24837 Eigenvalues --- 0.24958 0.24994 0.25210 0.25572 0.25916 Eigenvalues --- 0.26193 0.27582 0.27734 0.28077 0.30445 Eigenvalues --- 0.33569 0.33910 0.34073 0.34277 0.34317 Eigenvalues --- 0.34387 0.34490 0.34520 0.37365 0.38162 Eigenvalues --- 0.38980 0.40384 0.41761 0.42368 0.44049 Eigenvalues --- 0.45381 0.46985 0.49236 0.51073 0.51416 Eigenvalues --- 0.52110 0.53997 0.55421 0.56361 0.57744 Eigenvalues --- 0.60441 0.61335 0.61482 0.62288 0.63034 Eigenvalues --- 0.64526 0.67121 0.71642 0.75583 0.76823 Eigenvalues --- 0.78296 0.80168 0.81161 0.83263 0.92373 Eigenvalues --- 0.95085 0.96475 0.98447 0.99735 0.99925 Eigenvalues --- 1.00970 1.01928 1.08215 1.19927 1.80614 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.09652 -1.22869 0.42204 -0.59196 1.42023 DIIS coeff's: -1.39042 -0.10355 0.85934 -0.60135 0.11783 Cosine: 0.928 > 0.500 Length: 1.055 GDIIS step was calculated using 10 of the last 55 vectors. Iteration 1 RMS(Cart)= 0.06617107 RMS(Int)= 0.00061433 Iteration 2 RMS(Cart)= 0.00128036 RMS(Int)= 0.00001554 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02447 -0.00104 -0.00356 -0.00046 -0.00402 3.02045 R2 3.07348 0.00079 -0.00079 0.00047 -0.00032 3.07317 R3 2.98717 0.00018 0.00144 0.00023 0.00168 2.98885 R4 2.82669 0.00016 0.00014 0.00034 0.00048 2.82716 R5 3.14375 0.00023 0.00160 0.00089 0.00249 3.14624 R6 3.01810 -0.00011 -0.00026 -0.00011 -0.00037 3.01773 R7 3.03290 -0.00040 -0.00110 -0.00049 -0.00159 3.03131 R8 2.78025 -0.00011 0.00023 -0.00015 0.00008 2.78033 R9 3.13592 0.00015 0.00082 0.00045 0.00127 3.13719 R10 2.99760 -0.00002 -0.00103 0.00027 -0.00076 2.99684 R11 2.99979 0.00021 -0.00098 0.00046 -0.00052 2.99927 R12 2.80887 -0.00001 -0.00030 -0.00008 -0.00038 2.80849 R13 2.74599 -0.00036 0.00193 -0.00052 0.00141 2.74739 R14 1.87102 -0.00011 -0.00109 -0.00001 -0.00110 1.86992 R15 1.86788 0.00026 0.00060 0.00002 0.00062 1.86850 R16 1.85682 0.00011 0.00017 0.00036 0.00054 1.85735 R17 1.83798 0.00007 -0.00010 0.00006 -0.00003 1.83795 R18 2.68250 -0.00003 -0.00026 -0.00010 -0.00036 2.68214 R19 1.83347 -0.00001 0.00000 -0.00005 -0.00004 1.83343 R20 2.69878 0.00049 -0.00026 0.00038 0.00012 2.69890 R21 2.71095 0.00033 0.00012 -0.00005 0.00007 2.71102 R22 2.30434 -0.00013 -0.00029 -0.00004 -0.00034 2.30400 R23 2.60771 -0.00020 0.00078 -0.00019 0.00059 2.60830 R24 1.91664 -0.00014 -0.00008 -0.00009 -0.00017 1.91647 R25 1.91297 -0.00003 -0.00012 -0.00012 -0.00024 1.91273 R26 2.74310 0.00016 0.00079 -0.00060 0.00019 2.74329 R27 2.59811 0.00045 -0.00011 0.00004 -0.00007 2.59804 R28 2.63817 0.00011 0.00031 0.00010 0.00040 2.63857 R29 2.63485 0.00076 -0.00174 0.00076 -0.00097 2.63388 R30 2.60363 0.00016 -0.00047 -0.00007 -0.00052 2.60312 R31 1.91646 0.00005 -0.00037 0.00001 -0.00036 1.91610 R32 2.44797 -0.00022 0.00033 -0.00016 0.00017 2.44814 R33 2.67581 0.00023 0.00160 0.00023 0.00181 2.67762 R34 2.61558 -0.00008 0.00021 0.00011 0.00032 2.61590 R35 2.46396 -0.00029 -0.00012 -0.00011 -0.00023 2.46373 R36 2.88060 0.00003 -0.00109 0.00007 -0.00102 2.87958 R37 2.06700 0.00001 -0.00020 -0.00003 -0.00023 2.06677 R38 2.06836 -0.00002 -0.00019 0.00001 -0.00017 2.06819 R39 2.90261 0.00002 -0.00050 -0.00000 -0.00050 2.90211 R40 2.07150 -0.00002 0.00006 -0.00009 -0.00003 2.07147 R41 2.92648 -0.00012 0.00094 -0.00049 0.00046 2.92693 R42 2.07225 0.00001 -0.00006 0.00006 0.00000 2.07225 R43 2.88731 -0.00019 0.00016 -0.00018 -0.00002 2.88729 R44 2.07863 0.00001 -0.00012 0.00002 -0.00010 2.07853 R45 2.06329 0.00002 -0.00004 0.00008 0.00004 2.06333 R46 2.06879 -0.00002 0.00006 -0.00008 -0.00003 2.06877 R47 2.60436 0.00022 0.00026 -0.00006 0.00021 2.60457 R48 2.77784 -0.00019 -0.00043 -0.00020 -0.00064 2.77721 R49 2.04575 0.00002 0.00007 0.00002 0.00009 2.04584 A1 1.82854 0.00003 0.00153 -0.00019 0.00134 1.82988 A2 1.78845 -0.00010 -0.00107 0.00054 -0.00053 1.78792 A3 1.98029 0.00015 0.00071 0.00022 0.00092 1.98121 A4 1.84624 -0.00013 -0.00042 0.00001 -0.00041 1.84584 A5 1.92095 -0.00005 0.00008 -0.00009 -0.00001 1.92093 A6 2.07792 0.00008 -0.00064 -0.00044 -0.00109 2.07683 A7 1.71442 -0.00040 0.00369 -0.00005 0.00364 1.71806 A8 1.79649 0.00040 -0.00032 0.00003 -0.00029 1.79620 A9 1.99385 -0.00008 -0.00370 0.00032 -0.00338 1.99047 A10 1.78868 0.00011 -0.00146 0.00002 -0.00144 1.78724 A11 2.04948 0.00008 0.00001 -0.00071 -0.00070 2.04879 A12 2.07012 -0.00011 0.00212 0.00038 0.00250 2.07262 A13 1.81227 -0.00002 0.00034 -0.00017 0.00018 1.81245 A14 1.81518 0.00000 0.00061 -0.00044 0.00017 1.81536 A15 1.89059 -0.00008 -0.00078 0.00007 -0.00071 1.88988 A16 1.76865 0.00009 -0.00186 0.00069 -0.00116 1.76748 A17 2.09107 0.00007 0.00070 0.00013 0.00083 2.09190 A18 2.05413 -0.00007 0.00097 -0.00036 0.00061 2.05474 A19 2.13449 0.00036 0.00242 -0.00004 0.00238 2.13688 A20 1.99572 -0.00058 -0.00037 -0.00092 -0.00129 1.99444 A21 2.09310 0.00019 0.00044 -0.00104 -0.00060 2.09250 A22 1.90749 0.00018 0.00003 0.00071 0.00074 1.90824 A23 1.92338 0.00002 -0.00005 0.00014 0.00009 1.92347 A24 1.92809 -0.00002 0.00046 -0.00065 -0.00019 1.92791 A25 1.94853 -0.00005 0.00104 -0.00022 0.00083 1.94936 A26 1.90034 -0.00004 0.00028 -0.00055 -0.00027 1.90007 A27 1.93014 -0.00006 -0.00008 -0.00020 -0.00028 1.92986 A28 2.05848 0.00010 0.00181 0.00028 0.00209 2.06057 A29 1.94974 -0.00008 -0.00045 0.00001 -0.00045 1.94929 A30 1.99756 -0.00015 0.00200 -0.00096 0.00104 1.99860 A31 2.26485 0.00114 0.00192 -0.00051 0.00141 2.26626 A32 2.18729 -0.00105 -0.00193 -0.00005 -0.00197 2.18533 A33 1.82706 -0.00010 -0.00017 0.00034 0.00017 1.82724 A34 2.00026 -0.00006 0.00154 -0.00032 0.00115 2.00141 A35 2.09878 0.00000 0.00454 -0.00009 0.00431 2.10309 A36 2.08776 0.00006 0.00304 -0.00072 0.00216 2.08992 A37 2.13634 -0.00005 -0.00046 -0.00000 -0.00047 2.13587 A38 1.83553 0.00001 -0.00018 0.00029 0.00011 1.83564 A39 1.89583 -0.00034 0.00121 -0.00032 0.00088 1.89671 A40 1.91230 -0.00018 -0.00148 -0.00034 -0.00183 1.91048 A41 1.86907 0.00039 -0.00028 -0.00017 -0.00045 1.86862 A42 1.92896 0.00003 0.00056 0.00032 0.00088 1.92984 A43 1.94533 0.00013 0.00028 0.00033 0.00061 1.94594 A44 1.91118 -0.00003 -0.00034 0.00015 -0.00019 1.91099 A45 1.89509 0.00081 0.00096 -0.00055 0.00041 1.89550 A46 1.83662 -0.00003 0.00030 0.00016 0.00047 1.83709 A47 1.91383 -0.00035 -0.00063 0.00033 -0.00030 1.91352 A48 2.01258 -0.00051 -0.00176 0.00011 -0.00165 2.01093 A49 1.87311 -0.00016 0.00051 0.00014 0.00065 1.87376 A50 1.93125 0.00024 0.00062 -0.00018 0.00044 1.93169 A51 1.92827 0.00007 0.00161 0.00011 0.00172 1.92999 A52 1.85518 -0.00015 0.00007 0.00016 0.00023 1.85541 A53 1.87925 0.00018 -0.00008 -0.00027 -0.00036 1.87889 A54 1.94675 0.00030 -0.00143 0.00018 -0.00125 1.94550 A55 1.90875 -0.00026 -0.00007 -0.00017 -0.00024 1.90851 A56 1.94404 -0.00013 -0.00000 -0.00002 -0.00003 1.94402 A57 1.95478 -0.00011 0.00039 -0.00029 0.00010 1.95488 A58 1.86590 -0.00025 0.00055 -0.00058 -0.00002 1.86587 A59 1.94200 0.00007 0.00005 -0.00010 -0.00005 1.94195 A60 1.77354 0.00035 -0.00056 0.00056 -0.00000 1.77354 A61 1.95403 -0.00006 -0.00034 0.00032 -0.00002 1.95400 A62 1.96586 0.00001 -0.00009 0.00009 -0.00000 1.96586 A63 1.77841 -0.00001 0.00040 -0.00010 0.00030 1.77871 A64 1.97348 0.00003 0.00054 -0.00028 0.00026 1.97373 A65 1.91693 -0.00003 -0.00049 0.00007 -0.00041 1.91652 A66 1.95044 -0.00014 -0.00008 0.00012 0.00004 1.95048 A67 1.94106 0.00016 -0.00049 0.00026 -0.00023 1.94083 A68 1.90161 -0.00001 0.00010 -0.00006 0.00004 1.90165 A69 1.99033 0.00031 0.00046 0.00065 0.00109 1.99142 A70 2.09994 -0.00036 -0.00045 -0.00058 -0.00105 2.09889 A71 2.19261 0.00005 -0.00003 -0.00008 -0.00008 2.19253 A72 2.25903 0.00046 0.00118 -0.00011 0.00106 2.26008 A73 1.87018 -0.00023 0.00008 -0.00018 -0.00011 1.87007 A74 2.15397 -0.00023 -0.00127 0.00028 -0.00096 2.15302 A75 2.11657 -0.00007 0.00002 -0.00019 -0.00016 2.11641 A76 2.17657 0.00005 0.00043 0.00008 0.00052 2.17709 A77 1.99003 0.00002 -0.00045 0.00011 -0.00036 1.98967 A78 1.91733 0.00014 0.00002 -0.00005 -0.00003 1.91731 A79 2.27565 -0.00041 -0.00089 0.00010 -0.00080 2.27486 A80 2.08984 0.00027 0.00088 -0.00007 0.00081 2.09065 A81 1.97463 0.00018 0.00026 -0.00040 -0.00014 1.97449 A82 2.10626 -0.00009 -0.00040 0.00032 -0.00008 2.10618 A83 2.20228 -0.00009 0.00014 0.00008 0.00022 2.20250 D1 -1.82452 0.00003 -0.01347 -0.00402 -0.01749 -1.84201 D2 2.53418 0.00019 -0.01314 -0.00416 -0.01730 2.51688 D3 0.27120 0.00007 -0.01198 -0.00414 -0.01612 0.25508 D4 -3.12703 0.00007 -0.00295 -0.00087 -0.00382 -3.13085 D5 -1.24465 -0.00008 -0.00370 -0.00035 -0.00405 -1.24870 D6 1.02131 -0.00010 -0.00475 -0.00096 -0.00571 1.01559 D7 2.74015 -0.00020 0.00966 0.00057 0.01024 2.75038 D8 0.82903 -0.00015 0.00854 0.00057 0.00911 0.83814 D9 -1.34199 -0.00003 0.00926 0.00101 0.01027 -1.33172 D10 -2.71820 0.00022 0.00608 0.00333 0.00941 -2.70878 D11 -0.88717 0.00031 0.00551 0.00334 0.00884 -0.87832 D12 1.38096 0.00043 0.00548 0.00406 0.00955 1.39051 D13 -2.62853 0.00067 0.05441 0.01257 0.06697 -2.56155 D14 1.81710 0.00034 0.05405 0.01255 0.06661 1.88371 D15 -0.48444 0.00033 0.05246 0.01257 0.06503 -0.41941 D16 0.96480 -0.00002 -0.00546 -0.00054 -0.00600 0.95879 D17 2.73822 -0.00030 -0.00204 -0.00058 -0.00262 2.73560 D18 -1.25583 -0.00018 -0.00173 -0.00125 -0.00298 -1.25881 D19 -1.34954 0.00008 0.00308 0.00035 0.00344 -1.34611 D20 3.08941 -0.00001 0.00478 -0.00020 0.00458 3.09398 D21 0.89111 0.00011 0.00369 0.00044 0.00413 0.89524 D22 0.84750 -0.00002 0.00212 -0.00293 -0.00081 0.84669 D23 2.72668 0.00001 0.00228 -0.00323 -0.00095 2.72573 D24 -1.26341 0.00006 0.00242 -0.00298 -0.00055 -1.26396 D25 -1.73804 -0.00012 0.02649 -0.00592 0.02057 -1.71747 D26 2.66824 -0.00014 0.02655 -0.00584 0.02071 2.68895 D27 0.35266 -0.00026 0.02652 -0.00636 0.02016 0.37282 D28 2.50990 -0.00018 0.00176 -0.00443 -0.00267 2.50723 D29 0.40116 0.00010 0.00123 -0.00442 -0.00318 0.39798 D30 -1.67023 0.00001 0.00260 -0.00431 -0.00171 -1.67194 D31 -1.16908 0.00013 -0.00270 0.00116 -0.00154 -1.17062 D32 -3.09724 -0.00009 -0.00252 0.00095 -0.00157 -3.09881 D33 1.03281 0.00002 -0.00281 0.00128 -0.00152 1.03129 D34 -2.48927 0.00014 0.00218 -0.00037 0.00181 -2.48746 D35 -0.32529 -0.00003 0.00079 -0.00045 0.00035 -0.32494 D36 1.75232 0.00007 0.00137 -0.00041 0.00097 1.75329 D37 2.02520 0.00048 -0.00159 0.00138 -0.00021 2.02499 D38 -0.08954 0.00017 -0.00082 0.00099 0.00018 -0.08937 D39 -2.17456 0.00031 -0.00080 0.00108 0.00027 -2.17428 D40 0.62603 0.00011 -0.00171 -0.00011 -0.00183 0.62420 D41 -2.54078 0.00017 -0.00275 -0.00054 -0.00329 -2.54407 D42 2.99423 -0.00011 0.00296 -0.00132 0.00164 2.99587 D43 -0.17259 -0.00005 0.00192 -0.00174 0.00018 -0.17241 D44 0.49517 0.00049 -0.01480 0.00019 -0.01461 0.48056 D45 -1.55991 0.00026 -0.01476 0.00031 -0.01446 -1.57437 D46 2.56268 0.00042 -0.01475 0.00036 -0.01439 2.54829 D47 -2.75717 0.00032 -0.01684 -0.00295 -0.01979 -2.77696 D48 1.47093 0.00009 -0.01681 -0.00283 -0.01964 1.45129 D49 -0.68967 0.00025 -0.01679 -0.00278 -0.01957 -0.70924 D50 -0.10202 -0.00006 -0.00174 -0.00404 -0.00580 -0.10782 D51 3.04232 -0.00018 -0.00114 -0.00237 -0.00352 3.03880 D52 3.13293 0.00015 0.00010 -0.00138 -0.00129 3.13164 D53 -0.00591 0.00003 0.00070 0.00029 0.00098 -0.00493 D54 -3.04531 -0.00001 0.00060 0.00198 0.00256 -3.04275 D55 0.10111 0.00005 0.00115 0.00239 0.00353 0.10464 D56 0.00834 -0.00006 -0.00088 -0.00055 -0.00144 0.00690 D57 -3.12842 0.00001 -0.00033 -0.00015 -0.00048 -3.12889 D58 3.02667 0.00010 0.00241 -0.00280 -0.00037 3.02630 D59 -0.08813 0.00004 0.00352 -0.00234 0.00119 -0.08694 D60 0.34430 0.00007 -0.01816 -0.00011 -0.01830 0.32600 D61 -2.77051 0.00001 -0.01706 0.00035 -0.01673 -2.78724 D62 -3.08631 -0.00013 -0.00215 0.00347 0.00131 -3.08500 D63 0.05213 0.00001 -0.00283 0.00155 -0.00129 0.05085 D64 -0.40081 -0.00012 0.01873 0.00097 0.01971 -0.38110 D65 2.73763 0.00002 0.01804 -0.00094 0.01711 2.75474 D66 -3.02374 -0.00013 -0.00026 0.00081 0.00054 -3.02320 D67 0.08952 -0.00007 -0.00141 0.00033 -0.00109 0.08843 D68 3.10157 0.00010 -0.00165 0.00252 0.00088 3.10245 D69 -0.04706 0.00002 -0.00148 0.00229 0.00081 -0.04625 D70 0.00296 -0.00004 -0.00020 -0.00037 -0.00057 0.00239 D71 -3.10946 -0.00011 -0.00021 0.00027 0.00006 -3.10940 D72 -0.00702 0.00006 0.00068 0.00057 0.00125 -0.00577 D73 3.12942 -0.00000 0.00009 0.00014 0.00022 3.12964 D74 0.87224 0.00051 0.01129 0.00074 0.01203 0.88427 D75 2.93168 0.00056 0.01151 0.00113 0.01264 2.94432 D76 -1.19326 0.00041 0.01047 0.00111 0.01158 -1.18168 D77 2.97067 0.00009 0.01056 0.00031 0.01088 2.98155 D78 -1.25308 0.00014 0.01078 0.00070 0.01148 -1.24159 D79 0.90517 -0.00001 0.00975 0.00068 0.01043 0.91560 D80 -1.18294 0.00016 0.01072 0.00096 0.01167 -1.17127 D81 0.87649 0.00021 0.01094 0.00134 0.01228 0.88877 D82 3.03474 0.00006 0.00990 0.00132 0.01122 3.04597 D83 0.60594 -0.00013 -0.00029 -0.00038 -0.00067 0.60527 D84 2.70192 -0.00029 0.00013 -0.00044 -0.00031 2.70161 D85 -1.45313 -0.00029 0.00027 -0.00066 -0.00038 -1.45351 D86 2.69351 0.00058 0.00010 -0.00089 -0.00079 2.69272 D87 -1.49369 0.00042 0.00052 -0.00095 -0.00043 -1.49412 D88 0.63445 0.00041 0.00066 -0.00117 -0.00050 0.63395 D89 -1.45999 0.00018 -0.00003 -0.00077 -0.00080 -1.46080 D90 0.63599 0.00002 0.00038 -0.00082 -0.00044 0.63555 D91 2.76413 0.00001 0.00053 -0.00105 -0.00052 2.76361 D92 -1.52232 -0.00001 -0.00018 -0.00057 -0.00074 -1.52306 D93 0.46359 -0.00016 0.00032 -0.00105 -0.00073 0.46287 D94 2.56554 0.00003 -0.00029 -0.00046 -0.00074 2.56480 D95 2.65802 -0.00017 -0.00136 -0.00091 -0.00227 2.65575 D96 -1.63926 -0.00032 -0.00086 -0.00139 -0.00225 -1.64151 D97 0.46269 -0.00013 -0.00147 -0.00080 -0.00227 0.46042 D98 0.51989 0.00005 -0.00024 -0.00081 -0.00105 0.51884 D99 2.50580 -0.00010 0.00026 -0.00129 -0.00103 2.50477 D100 -1.67544 0.00009 -0.00035 -0.00070 -0.00105 -1.67648 D101 1.41642 0.00001 0.00049 0.00053 0.00102 1.41744 D102 -0.69566 0.00004 -0.00034 0.00086 0.00052 -0.69514 D103 -2.82508 0.00004 -0.00006 0.00067 0.00061 -2.82447 D104 -0.63488 0.00007 0.00009 0.00083 0.00092 -0.63396 D105 -2.74696 0.00011 -0.00074 0.00116 0.00042 -2.74654 D106 1.40681 0.00010 -0.00047 0.00097 0.00051 1.40732 D107 -2.72848 -0.00007 0.00088 0.00007 0.00095 -2.72753 D108 1.44262 -0.00003 0.00005 0.00040 0.00045 1.44307 D109 -0.68679 -0.00004 0.00033 0.00021 0.00053 -0.68626 D110 0.00208 0.00001 -0.00033 0.00003 -0.00030 0.00178 D111 3.11808 0.00006 -0.00036 -0.00052 -0.00088 3.11720 D112 -3.13697 -0.00010 0.00022 0.00158 0.00180 -3.13517 D113 -0.02097 -0.00006 0.00020 0.00103 0.00122 -0.01975 D114 -0.02447 0.00002 0.00221 -0.00384 -0.00162 -0.02609 D115 -3.13445 -0.00005 0.00222 -0.00315 -0.00093 -3.13538 D116 3.12445 0.00011 0.00204 -0.00360 -0.00155 3.12290 D117 0.01446 0.00004 0.00205 -0.00291 -0.00086 0.01360 Item Value Threshold Converged? Maximum Force 0.001141 0.002500 YES RMS Force 0.000244 0.001667 YES Maximum Displacement 0.295594 0.010000 NO RMS Displacement 0.066694 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.860275 0.000000 3 P 2.760504 5.241125 0.000000 4 O 1.598354 1.664919 4.091693 0.000000 5 O 1.626250 3.753042 1.660130 2.555635 0.000000 6 O 3.972685 1.596916 6.505778 2.470290 4.932058 7 O 1.581631 3.987635 3.262954 2.479005 2.557998 8 O 3.141583 1.604101 5.621905 2.557127 4.425247 9 O 3.299334 5.356900 1.585860 4.629615 2.555589 10 O 4.060767 6.192638 1.587145 5.100528 2.559496 11 O 8.461466 6.175037 10.581007 6.866981 8.922544 12 O 6.290761 4.334233 8.774373 4.759385 7.168013 13 O 1.496070 3.108523 3.160087 2.588653 2.559702 14 O 3.566496 1.471288 5.334419 2.633036 3.905593 15 O 3.063335 5.881887 1.486189 4.516775 2.552010 16 O 9.448081 8.318736 12.122819 8.649096 10.974312 17 N 5.019742 4.169446 7.692890 4.438470 6.602334 18 N 7.921405 6.052424 10.574642 6.541072 9.053459 19 N 6.051505 4.427637 8.803264 4.907876 7.418199 20 N 7.234607 6.162547 9.920349 6.499122 8.787258 21 N 9.489677 7.859533 12.196993 8.286864 10.785137 22 C 5.307084 2.641576 7.692742 3.789030 6.087227 23 C 7.657784 5.598606 10.186336 6.145721 8.586018 24 C 6.147752 3.835969 8.472517 4.552934 6.821368 25 C 7.624687 5.131748 9.907018 6.037244 8.254289 26 C 8.216199 5.772383 10.703423 6.666301 9.075563 27 C 6.090364 4.882850 8.819316 5.254663 7.608340 28 C 7.301010 5.607449 10.028012 6.075870 8.599316 29 C 8.386569 7.145174 11.095963 7.506193 9.884311 30 C 8.366799 6.840068 11.098485 7.261169 9.744633 31 C 9.222653 7.429230 11.882944 7.885725 10.386950 32 H 2.125324 4.833092 2.800071 3.328820 2.625510 33 H 2.711285 2.155578 4.969236 2.671375 3.989559 34 H 4.515645 6.762404 2.146164 5.515580 3.058183 35 H 2.873157 4.765984 2.137924 4.196752 2.625482 36 H 8.299078 6.088525 10.233509 6.731322 8.589086 37 H 4.428476 3.275611 7.118927 3.776238 5.968463 38 H 5.461250 4.904867 8.006428 5.130981 7.080553 39 H 5.263307 3.602395 7.989221 4.009424 6.543638 40 H 5.408200 2.679828 7.542167 3.962387 5.954518 41 H 5.879382 3.148530 8.369700 4.462746 6.822742 42 H 8.289605 6.396477 10.717034 6.775118 9.113887 43 H 5.938749 3.918125 8.041931 4.356423 6.384071 44 H 7.823311 5.148804 10.026970 6.278531 8.397245 45 H 9.295703 6.846106 11.759137 7.737550 10.122793 46 H 8.100343 5.549296 10.663054 6.616590 9.075134 47 H 10.007631 8.156859 12.613788 8.610964 11.080264 6 7 8 9 10 6 O 0.000000 7 O 4.667356 0.000000 8 O 2.494701 4.131825 0.000000 9 O 6.830056 4.200349 5.479585 0.000000 10 O 7.414435 4.573487 6.838392 2.453103 0.000000 11 O 4.864709 8.965782 7.230465 11.094607 11.012938 12 O 2.752051 6.504192 5.064431 9.358273 9.559482 13 O 4.462846 2.652107 2.741758 2.963751 4.588001 14 O 2.622282 4.949759 2.647330 5.245673 6.001103 15 O 6.975212 2.818648 6.070288 2.659021 2.631114 16 O 7.278168 9.103547 7.619159 12.455768 13.460634 17 N 3.759692 4.996033 3.204619 7.878181 9.078518 18 N 4.505557 7.925345 6.266043 11.098635 11.535120 19 N 3.212730 6.089368 4.174622 9.172653 9.969749 20 N 5.313451 7.018709 5.362917 10.184803 11.279645 21 N 6.427114 9.294374 7.725975 12.694353 13.294535 22 C 1.453858 6.091763 3.516572 7.931751 8.456208 23 C 4.005016 7.826549 6.156829 10.735698 10.986912 24 C 2.419570 6.680084 4.833712 8.936356 9.121951 25 C 3.795027 8.218242 6.023035 10.288004 10.491697 26 C 4.288587 8.646942 6.337279 11.080177 11.449141 27 C 4.031457 6.005429 4.188241 9.096567 10.131519 28 C 4.216044 7.253048 5.502294 10.472321 11.132158 29 C 6.065990 8.122861 6.531380 11.441864 12.395558 30 C 5.529234 8.187056 6.538410 11.529108 12.274345 31 C 5.895452 9.121007 7.551235 12.429406 12.863360 32 H 5.621321 0.989521 4.937527 3.863597 4.115239 33 H 3.345195 3.791138 0.988770 4.682126 6.267795 34 H 7.858299 4.733448 7.461458 3.294775 0.972602 35 H 6.269313 3.907374 4.675550 0.982870 3.302878 36 H 4.944017 8.881738 7.298135 10.755839 10.540318 37 H 3.053729 4.704054 2.225595 7.203409 8.464420 38 H 4.689289 5.371566 3.716130 8.090569 9.468868 39 H 2.305873 5.371327 3.629710 8.421517 9.087039 40 H 2.090317 6.408781 3.752363 7.674653 8.164810 41 H 2.060420 6.654452 3.548182 8.478811 9.241927 42 H 4.813652 8.353612 7.082125 11.383004 11.427934 43 H 2.724174 6.454233 5.177570 8.627171 8.538802 44 H 4.035237 8.601674 6.006329 10.255239 10.578687 45 H 5.373623 9.704354 7.410109 12.146819 12.464421 46 H 4.159695 8.604355 5.871117 10.905696 11.508403 47 H 6.582111 9.917833 8.417608 13.206932 13.510648 11 12 13 14 15 11 O 0.000000 12 O 3.102010 0.000000 13 O 9.201877 7.026256 0.000000 14 O 6.287051 5.142019 3.683943 0.000000 15 O 11.160172 9.054483 3.547385 6.293896 0.000000 16 O 8.891288 6.439107 9.530993 9.605976 11.815347 17 N 7.671493 4.786083 4.930177 5.548255 7.563456 18 N 4.353373 2.338806 8.464686 7.029715 10.667661 19 N 5.698909 2.855861 6.349589 5.670451 8.829485 20 N 7.964775 5.187820 7.246251 7.489547 9.692140 21 N 6.402975 4.558888 9.899517 8.961856 12.106140 22 C 3.742208 2.432489 5.716347 3.045820 8.294274 23 C 2.928428 1.428196 8.312039 6.357043 10.437519 24 C 2.461907 1.434612 6.822131 4.262682 8.983322 25 C 1.419330 2.388498 8.201623 5.330645 10.487326 26 C 2.368594 2.356391 8.712992 6.249926 11.133404 27 C 7.081742 4.216865 6.168762 6.219879 8.700427 28 C 5.403269 2.861242 7.692858 6.753704 10.031911 29 C 7.833296 5.281213 8.521914 8.425362 10.868190 30 C 6.523561 4.179584 8.677953 8.029485 10.986592 31 C 5.180519 3.657308 9.751094 8.415394 11.900236 32 H 9.875140 7.467495 2.990916 5.658607 1.989365 33 H 8.131012 5.958796 1.918316 2.971594 5.406622 34 H 11.291881 9.819435 5.229064 6.671482 2.700452 35 H 10.727715 8.873802 2.161843 4.766630 2.986230 36 H 0.970210 3.590094 9.085322 6.018229 10.898222 37 H 7.298270 4.584183 4.250339 4.600942 7.166042 38 H 8.652708 5.784087 5.166465 6.242402 7.781960 39 H 5.226621 2.263736 5.703387 4.853267 8.085250 40 H 3.949462 3.374494 5.756202 2.510227 8.323851 41 H 4.115292 2.770804 6.070406 3.622385 8.929486 42 H 2.818841 2.072093 9.076693 7.110438 10.934097 43 H 2.567815 2.052981 6.792253 4.195329 8.592473 44 H 2.087275 3.297689 8.254174 5.099479 10.731143 45 H 2.501577 3.299379 9.803182 7.256288 12.194271 46 H 3.313485 2.799505 8.415843 6.060380 11.098858 47 H 5.003479 4.100821 10.609914 9.046250 12.667943 16 17 18 19 20 16 O 0.000000 17 N 4.616496 0.000000 18 N 4.599896 4.802240 0.000000 19 N 4.087050 2.327837 2.489294 0.000000 20 N 2.299396 2.320655 4.091562 2.392568 0.000000 21 N 3.061026 5.455595 2.253775 3.578480 3.765023 22 C 7.552084 4.684737 4.198073 3.576814 5.829198 23 C 6.020590 5.437573 1.451685 3.183640 5.246341 24 C 7.579915 5.417638 3.516808 3.778569 6.164546 25 C 7.986738 6.494614 3.687365 4.616035 6.883464 26 C 6.759289 6.081183 2.523007 3.944744 5.974258 27 C 3.476799 1.380253 3.666437 1.393790 1.295503 28 C 3.598432 3.563813 1.374823 1.377510 2.732430 29 C 1.219226 3.639760 3.608523 2.868611 1.416935 30 C 2.385031 4.096235 2.215204 2.425938 2.421045 31 C 4.269905 5.741576 1.396273 3.551311 4.495615 32 H 9.913550 5.840172 8.890205 7.047828 7.852348 33 H 8.241641 3.684014 7.177717 5.002182 5.950383 34 H 13.739597 9.481966 11.790872 10.311740 11.616320 35 H 11.679867 7.078876 10.501380 8.475828 9.395511 36 H 9.683729 8.091493 5.168791 6.275909 8.610579 37 H 5.448421 1.014152 4.989932 2.541567 3.163803 38 H 4.610327 1.012174 5.627600 3.204600 2.420125 39 H 5.053480 2.525048 2.785007 1.013958 3.269451 40 H 8.592546 5.528812 5.221850 4.637228 6.827541 41 H 6.945340 4.360504 3.928485 3.207537 5.288775 42 H 6.590609 6.333153 2.063618 4.091264 6.040751 43 H 8.426698 6.043074 4.328051 4.576986 6.963687 44 H 8.557011 6.850296 4.522742 5.168546 7.369300 45 H 7.172201 7.042745 3.033199 4.843373 6.693166 46 H 6.275942 5.554063 2.642476 3.558860 5.418117 47 H 5.190470 6.782865 2.159629 4.543647 5.574600 21 22 23 24 25 21 N 0.000000 22 C 6.263598 0.000000 23 C 3.634809 3.407066 0.000000 24 C 5.753648 1.523808 2.353256 0.000000 25 C 5.800729 2.539411 2.379413 1.548866 0.000000 26 C 4.423858 3.221661 1.535729 2.384625 1.527886 27 C 4.086999 4.642704 4.548615 5.080730 5.956062 28 C 2.260929 4.241244 2.560300 4.011527 4.496611 29 C 2.590335 6.349028 4.974939 6.398997 6.885205 30 C 1.384276 5.579889 3.639822 5.356180 5.690138 31 C 1.303750 5.552630 2.528705 4.808097 4.720766 32 H 10.214713 7.032938 8.794746 7.623191 9.162819 33 H 8.568585 4.431884 7.095319 5.730223 6.959056 34 H 13.529736 8.926898 11.245253 9.462620 10.857443 35 H 12.028040 7.389660 10.214133 8.486688 9.826042 36 H 7.286233 3.857449 3.721612 2.688819 1.961211 37 H 5.970218 4.006235 5.380046 4.956206 6.065523 38 H 5.987667 5.617059 6.370319 6.412114 7.451550 39 H 4.322121 2.852728 3.030457 3.076121 4.172275 40 H 7.303378 1.093686 4.308259 2.165484 2.880510 41 H 5.794998 1.094440 3.389266 2.177591 2.733613 42 H 3.936741 4.244475 1.096175 2.943867 2.821277 43 H 6.576532 2.152160 3.100661 1.096587 2.200014 44 H 6.538493 2.607512 3.350596 2.209693 1.099910 45 H 4.580708 4.261422 2.205827 3.347791 2.182477 46 H 4.296630 3.110174 2.167115 2.799581 2.177779 47 H 2.130445 6.092985 2.799400 5.147738 4.817384 26 27 28 29 30 26 C 0.000000 27 C 5.263656 0.000000 28 C 3.460717 2.333043 0.000000 29 C 5.742612 2.377380 2.464121 0.000000 30 C 4.466088 2.720349 1.378278 1.469634 0.000000 31 C 3.365725 4.455313 2.193972 3.580688 2.135608 32 H 9.625193 6.894665 8.207203 8.977513 9.102143 33 H 7.317004 4.844451 6.359345 7.205476 7.337002 34 H 11.804388 10.490913 11.423816 12.689581 12.547824 35 H 10.531359 8.329499 9.805411 10.681962 10.826386 36 H 3.225312 7.640106 6.135443 8.588217 7.324753 37 H 5.847520 2.061698 3.895418 4.409348 4.660874 38 H 6.982644 1.990500 4.318261 3.835871 4.603979 39 H 3.828357 2.098866 2.076427 3.838735 3.307396 40 H 3.888329 5.627797 5.320319 7.396319 6.646909 41 H 2.982313 4.196589 3.836022 5.779424 5.074107 42 H 2.179204 5.421339 3.333718 5.629897 4.228251 43 H 3.291015 5.836040 4.859941 7.241330 6.207064 44 H 2.199500 6.419905 5.185486 7.460616 6.357737 45 H 1.091869 6.123459 4.138521 6.268778 4.920552 46 H 1.094744 4.746667 3.204177 5.267744 4.145999 47 H 3.484101 5.519978 3.223270 4.609715 3.193355 31 32 33 34 35 31 C 0.000000 32 H 10.066395 0.000000 33 H 8.448925 4.461079 0.000000 34 H 13.087798 4.183974 6.932024 0.000000 35 H 11.819654 3.725587 3.818990 4.118644 0.000000 36 H 6.077122 9.749961 8.144206 10.813634 10.457595 37 H 6.081744 5.577137 2.798645 8.939139 6.388059 38 H 6.442018 6.115040 4.001541 9.887078 7.247863 39 H 4.049077 6.351249 4.474667 9.419322 7.779975 40 H 6.549975 7.290376 4.565023 8.694358 7.185310 41 H 5.204649 7.609940 4.520618 9.758337 7.841381 42 H 2.694540 9.292470 7.994009 11.610133 10.926337 43 H 5.585000 7.343080 5.976083 8.817392 8.289331 44 H 5.538153 9.532416 6.925596 11.024636 9.775682 45 H 3.458538 10.680112 8.392734 12.803764 11.607983 46 H 3.490772 9.590732 6.859762 11.932042 10.280678 47 H 1.082611 10.860138 9.334980 13.706909 12.636092 36 37 38 39 40 36 H 0.000000 37 H 7.634678 0.000000 38 H 9.083966 1.704330 0.000000 39 H 5.683396 2.452724 3.521106 0.000000 40 H 3.833266 4.738703 6.411357 3.906739 0.000000 41 H 4.413268 3.709675 5.228436 2.760049 1.786822 42 H 3.615459 6.331126 7.265680 3.908446 5.057032 43 H 2.445709 5.557503 7.045906 3.750123 2.446903 44 H 2.339231 6.302816 7.763679 4.744136 2.599349 45 H 3.439969 6.864294 7.912516 4.831913 4.827091 46 H 4.077810 5.295632 6.386495 3.603598 3.802600 47 H 5.929627 7.076533 7.509353 4.930784 7.019234 41 42 43 44 45 41 H 0.000000 42 H 4.380048 0.000000 43 H 3.072571 3.395485 0.000000 44 H 2.656622 3.883137 2.805790 0.000000 45 H 3.997769 2.435086 4.125262 2.710518 0.000000 46 H 2.510113 3.055735 3.851001 2.445018 1.779672 47 H 5.815001 2.592162 5.841317 5.664309 3.267030 46 47 46 H 0.000000 47 H 3.833353 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.351578 -0.558594 -0.220816 2 15 0 1.222858 0.814367 1.107605 3 15 0 6.061103 -0.217052 -0.623567 4 8 0 2.021075 0.325793 -0.269385 5 8 0 4.552016 0.474068 -0.591284 6 8 0 -0.233121 1.003939 0.479648 7 8 0 3.184827 -1.494651 -1.484758 8 8 0 1.066174 -0.551077 1.934739 9 8 0 6.445403 -0.361073 0.908270 10 8 0 7.016822 0.967683 -1.073044 11 8 0 -3.391618 4.537287 -0.617958 12 8 0 -2.522265 1.576679 -0.936536 13 8 0 3.605252 -1.182394 1.115129 14 8 0 1.830320 1.978315 1.771610 15 8 0 6.002595 -1.424306 -1.488363 16 8 0 -5.404560 -4.098284 0.037768 17 7 0 -1.095700 -2.639292 0.823323 18 7 0 -4.497694 0.331109 -0.809058 19 7 0 -2.667935 -1.064414 0.140196 20 7 0 -3.284061 -3.346172 0.512145 21 7 0 -6.087884 -1.263747 -0.894083 22 6 0 -1.112975 2.042425 0.990634 23 6 0 -3.945511 1.672457 -0.866234 24 6 0 -1.908164 2.623794 -0.171982 25 6 0 -3.060141 3.531147 0.326660 26 6 0 -4.231347 2.550565 0.360831 27 6 0 -2.413153 -2.387192 0.497960 28 6 0 -3.943679 -0.829626 -0.323362 29 6 0 -4.613008 -3.171068 0.052859 30 6 0 -4.921167 -1.799839 -0.376785 31 6 0 -5.808787 -0.014649 -1.142321 32 1 0 4.073932 -1.823562 -1.768414 33 1 0 1.949565 -0.976665 2.061867 34 1 0 7.215162 0.928308 -2.024393 35 1 0 5.707022 -0.771527 1.410618 36 1 0 -2.648012 5.156164 -0.691091 37 1 0 -0.577010 -1.915085 1.308080 38 1 0 -0.976125 -3.568851 1.205575 39 1 0 -1.910042 -0.452167 -0.140628 40 1 0 -0.515793 2.820287 1.474837 41 1 0 -1.769013 1.572446 1.729913 42 1 0 -4.328401 2.145154 -1.778130 43 1 0 -1.230043 3.168989 -0.839378 44 1 0 -2.843340 3.966174 1.313347 45 1 0 -5.192317 3.065827 0.304093 46 1 0 -4.208991 1.938595 1.268277 47 1 0 -6.482505 0.718798 -1.566829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2179224 0.0583197 0.0498766 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4063.1451504431 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67117403 A.U. after 12 cycles Convg = 0.7756D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000725846 RMS 0.000178322 Step number 82 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.77D+00 RLast= 1.44D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00167 0.00360 0.00404 0.00485 0.00516 Eigenvalues --- 0.00630 0.00713 0.00751 0.01163 0.01260 Eigenvalues --- 0.01624 0.01730 0.01763 0.02117 0.02282 Eigenvalues --- 0.02338 0.02364 0.02696 0.02883 0.03056 Eigenvalues --- 0.03130 0.03211 0.03564 0.03629 0.04006 Eigenvalues --- 0.04457 0.04551 0.04979 0.05225 0.05395 Eigenvalues --- 0.05557 0.05649 0.05866 0.05989 0.06307 Eigenvalues --- 0.06547 0.06746 0.07430 0.07460 0.08226 Eigenvalues --- 0.08554 0.09368 0.11250 0.11772 0.11987 Eigenvalues --- 0.13611 0.14266 0.14395 0.14461 0.15080 Eigenvalues --- 0.15260 0.15535 0.15644 0.15952 0.16001 Eigenvalues --- 0.16068 0.16232 0.16410 0.16712 0.16940 Eigenvalues --- 0.17443 0.17766 0.18061 0.18685 0.19864 Eigenvalues --- 0.20128 0.20968 0.21365 0.21762 0.22471 Eigenvalues --- 0.23149 0.23705 0.23896 0.24313 0.24762 Eigenvalues --- 0.24957 0.25003 0.25227 0.25525 0.25861 Eigenvalues --- 0.26153 0.27530 0.27733 0.27971 0.29990 Eigenvalues --- 0.33408 0.33908 0.34073 0.34276 0.34318 Eigenvalues --- 0.34387 0.34457 0.34496 0.37093 0.37683 Eigenvalues --- 0.38585 0.40417 0.41589 0.41848 0.44046 Eigenvalues --- 0.45242 0.46785 0.48974 0.51071 0.51280 Eigenvalues --- 0.51707 0.54280 0.55301 0.56299 0.58080 Eigenvalues --- 0.60391 0.61252 0.61458 0.62860 0.64499 Eigenvalues --- 0.64607 0.67049 0.71464 0.74658 0.76472 Eigenvalues --- 0.77433 0.80112 0.80869 0.83004 0.92340 Eigenvalues --- 0.94658 0.96284 0.98549 0.99742 1.00123 Eigenvalues --- 1.01001 1.01961 1.08670 1.19904 1.77982 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.11650 0.67581 -1.60615 0.55259 0.93181 DIIS coeff's: 0.21784 -1.53624 0.75883 0.04404 -0.36624 DIIS coeff's: 0.21121 Cosine: 0.947 > 0.500 Length: 1.117 GDIIS step was calculated using 11 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.02757915 RMS(Int)= 0.00016439 Iteration 2 RMS(Cart)= 0.00030734 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02045 0.00001 -0.00302 -0.00016 -0.00318 3.01727 R2 3.07317 0.00069 0.00079 0.00038 0.00118 3.07434 R3 2.98885 -0.00015 0.00079 -0.00008 0.00070 2.98955 R4 2.82716 0.00011 0.00024 0.00031 0.00055 2.82771 R5 3.14624 0.00037 0.00087 0.00100 0.00187 3.14811 R6 3.01773 -0.00017 -0.00016 -0.00004 -0.00019 3.01754 R7 3.03131 -0.00046 -0.00093 -0.00053 -0.00147 3.02985 R8 2.78033 -0.00010 -0.00001 -0.00010 -0.00011 2.78023 R9 3.13719 0.00021 0.00019 0.00046 0.00064 3.13783 R10 2.99684 0.00013 -0.00059 0.00029 -0.00030 2.99654 R11 2.99927 0.00046 -0.00034 0.00037 0.00003 2.99930 R12 2.80849 0.00015 -0.00009 0.00006 -0.00003 2.80846 R13 2.74739 -0.00045 0.00027 -0.00025 0.00002 2.74741 R14 1.86992 0.00016 -0.00074 0.00027 -0.00047 1.86946 R15 1.86850 0.00013 0.00058 0.00018 0.00075 1.86926 R16 1.85735 0.00001 0.00028 0.00016 0.00044 1.85779 R17 1.83795 0.00007 -0.00002 0.00005 0.00002 1.83798 R18 2.68214 0.00012 -0.00014 0.00015 0.00001 2.68215 R19 1.83343 0.00001 0.00001 -0.00001 -0.00000 1.83343 R20 2.69890 0.00019 0.00008 0.00035 0.00043 2.69933 R21 2.71102 0.00018 -0.00000 0.00003 0.00002 2.71105 R22 2.30400 0.00007 -0.00036 0.00010 -0.00026 2.30374 R23 2.60830 -0.00054 0.00024 -0.00010 0.00014 2.60844 R24 1.91647 -0.00011 -0.00010 0.00006 -0.00003 1.91643 R25 1.91273 0.00002 -0.00008 0.00002 -0.00006 1.91267 R26 2.74329 0.00014 0.00015 -0.00027 -0.00012 2.74317 R27 2.59804 0.00025 -0.00009 0.00001 -0.00007 2.59797 R28 2.63857 0.00004 0.00029 0.00007 0.00036 2.63894 R29 2.63388 0.00073 -0.00021 0.00039 0.00018 2.63406 R30 2.60312 0.00010 -0.00026 -0.00005 -0.00031 2.60281 R31 1.91610 -0.00000 -0.00009 -0.00000 -0.00010 1.91601 R32 2.44814 -0.00010 0.00008 -0.00014 -0.00005 2.44809 R33 2.67762 -0.00020 0.00193 -0.00030 0.00164 2.67925 R34 2.61590 -0.00016 0.00038 -0.00014 0.00024 2.61614 R35 2.46373 -0.00012 -0.00015 -0.00006 -0.00021 2.46352 R36 2.87958 0.00005 -0.00047 0.00042 -0.00006 2.87952 R37 2.06677 0.00001 -0.00004 -0.00007 -0.00010 2.06667 R38 2.06819 0.00001 -0.00001 -0.00005 -0.00005 2.06814 R39 2.90211 0.00007 -0.00016 0.00009 -0.00007 2.90204 R40 2.07147 0.00000 0.00005 -0.00004 0.00001 2.07148 R41 2.92693 -0.00009 0.00018 -0.00019 -0.00001 2.92692 R42 2.07225 0.00003 -0.00000 0.00007 0.00007 2.07231 R43 2.88729 -0.00009 0.00001 -0.00010 -0.00009 2.88720 R44 2.07853 0.00001 -0.00002 0.00002 -0.00000 2.07853 R45 2.06333 0.00001 -0.00005 0.00008 0.00004 2.06337 R46 2.06877 -0.00001 0.00010 -0.00012 -0.00002 2.06874 R47 2.60457 0.00014 0.00005 -0.00001 0.00004 2.60461 R48 2.77721 -0.00004 -0.00069 0.00004 -0.00065 2.77656 R49 2.04584 -0.00002 0.00004 -0.00002 0.00003 2.04586 A1 1.82988 -0.00008 0.00052 -0.00017 0.00035 1.83022 A2 1.78792 0.00003 -0.00002 0.00077 0.00076 1.78867 A3 1.98121 0.00010 0.00063 0.00003 0.00066 1.98186 A4 1.84584 -0.00006 -0.00060 0.00026 -0.00034 1.84550 A5 1.92093 -0.00004 -0.00028 -0.00042 -0.00069 1.92024 A6 2.07683 0.00002 -0.00021 -0.00038 -0.00059 2.07624 A7 1.71806 -0.00019 0.00042 0.00080 0.00123 1.71929 A8 1.79620 0.00023 -0.00000 -0.00012 -0.00012 1.79608 A9 1.99047 -0.00005 -0.00110 -0.00043 -0.00153 1.98894 A10 1.78724 0.00004 0.00009 -0.00003 0.00006 1.78730 A11 2.04879 0.00003 -0.00030 -0.00066 -0.00096 2.04783 A12 2.07262 -0.00005 0.00090 0.00055 0.00145 2.07407 A13 1.81245 -0.00005 -0.00001 0.00030 0.00029 1.81273 A14 1.81536 -0.00002 0.00021 -0.00033 -0.00011 1.81524 A15 1.88988 -0.00000 -0.00021 -0.00004 -0.00025 1.88963 A16 1.76748 0.00016 -0.00041 0.00032 -0.00008 1.76740 A17 2.09190 -0.00002 0.00034 -0.00008 0.00027 2.09216 A18 2.05474 -0.00007 0.00007 -0.00017 -0.00010 2.05464 A19 2.13688 0.00031 0.00216 0.00120 0.00336 2.14024 A20 1.99444 -0.00049 -0.00087 -0.00035 -0.00122 1.99321 A21 2.09250 0.00060 0.00090 0.00053 0.00144 2.09394 A22 1.90824 -0.00001 0.00024 0.00008 0.00032 1.90855 A23 1.92347 0.00008 0.00036 0.00024 0.00060 1.92407 A24 1.92791 -0.00005 0.00023 -0.00042 -0.00019 1.92772 A25 1.94936 -0.00006 0.00005 -0.00025 -0.00020 1.94916 A26 1.90007 0.00001 0.00036 -0.00042 -0.00005 1.90001 A27 1.92986 0.00001 -0.00011 -0.00008 -0.00019 1.92967 A28 2.06057 0.00009 0.00054 0.00062 0.00118 2.06175 A29 1.94929 -0.00002 -0.00105 0.00070 -0.00033 1.94896 A30 1.99860 -0.00019 -0.00030 0.00029 0.00001 1.99862 A31 2.26626 0.00049 0.00075 -0.00036 0.00037 2.26663 A32 2.18533 -0.00038 -0.00098 0.00027 -0.00073 2.18460 A33 1.82724 -0.00011 -0.00009 -0.00006 -0.00016 1.82708 A34 2.00141 -0.00004 0.00057 -0.00026 0.00032 2.00174 A35 2.10309 -0.00005 0.00157 -0.00039 0.00119 2.10428 A36 2.08992 0.00006 0.00108 -0.00025 0.00084 2.09076 A37 2.13587 0.00006 -0.00040 0.00007 -0.00033 2.13555 A38 1.83564 -0.00000 -0.00014 0.00005 -0.00009 1.83555 A39 1.89671 -0.00047 0.00030 -0.00005 0.00025 1.89695 A40 1.91048 0.00006 -0.00043 0.00054 0.00012 1.91059 A41 1.86862 0.00032 0.00025 -0.00059 -0.00033 1.86829 A42 1.92984 0.00011 0.00005 0.00029 0.00033 1.93017 A43 1.94594 0.00005 -0.00000 0.00006 0.00006 1.94599 A44 1.91099 -0.00005 -0.00018 -0.00026 -0.00043 1.91056 A45 1.89550 0.00044 0.00025 0.00009 0.00034 1.89584 A46 1.83709 -0.00005 0.00003 -0.00012 -0.00010 1.83699 A47 1.91352 -0.00023 -0.00053 0.00030 -0.00023 1.91329 A48 2.01093 -0.00025 -0.00027 0.00003 -0.00024 2.01069 A49 1.87376 -0.00007 0.00025 -0.00018 0.00007 1.87383 A50 1.93169 0.00015 0.00024 -0.00009 0.00016 1.93185 A51 1.92999 -0.00025 0.00056 -0.00054 0.00002 1.93001 A52 1.85541 -0.00007 0.00006 -0.00011 -0.00005 1.85535 A53 1.87889 0.00018 0.00010 -0.00015 -0.00005 1.87884 A54 1.94550 0.00044 -0.00057 0.00073 0.00016 1.94566 A55 1.90851 -0.00012 -0.00012 0.00021 0.00009 1.90860 A56 1.94402 -0.00019 0.00001 -0.00019 -0.00018 1.94383 A57 1.95488 -0.00007 0.00025 0.00002 0.00027 1.95515 A58 1.86587 -0.00008 0.00023 -0.00035 -0.00012 1.86576 A59 1.94195 0.00004 0.00015 -0.00012 0.00003 1.94198 A60 1.77354 0.00016 -0.00040 0.00015 -0.00025 1.77329 A61 1.95400 -0.00001 -0.00015 0.00019 0.00004 1.95404 A62 1.96586 -0.00003 -0.00012 0.00011 -0.00001 1.96585 A63 1.77871 0.00003 0.00012 -0.00025 -0.00013 1.77859 A64 1.97373 0.00003 0.00010 -0.00007 0.00003 1.97376 A65 1.91652 -0.00004 0.00014 0.00012 0.00026 1.91678 A66 1.95048 -0.00008 -0.00026 -0.00007 -0.00032 1.95015 A67 1.94083 0.00005 -0.00009 0.00021 0.00012 1.94096 A68 1.90165 0.00000 -0.00001 0.00005 0.00004 1.90169 A69 1.99142 0.00018 0.00019 -0.00002 0.00017 1.99159 A70 2.09889 -0.00009 -0.00023 0.00004 -0.00019 2.09870 A71 2.19253 -0.00009 0.00002 -0.00003 -0.00001 2.19253 A72 2.26008 0.00024 0.00045 -0.00023 0.00020 2.26029 A73 1.87007 -0.00010 0.00008 0.00002 0.00010 1.87018 A74 2.15302 -0.00014 -0.00052 0.00020 -0.00032 2.15270 A75 2.11641 -0.00006 -0.00030 0.00000 -0.00030 2.11611 A76 2.17709 -0.00005 0.00069 -0.00015 0.00054 2.17763 A77 1.98967 0.00010 -0.00040 0.00015 -0.00024 1.98943 A78 1.91731 0.00008 0.00000 -0.00000 -0.00000 1.91731 A79 2.27486 -0.00019 -0.00075 0.00018 -0.00057 2.27429 A80 2.09065 0.00011 0.00076 -0.00018 0.00059 2.09124 A81 1.97449 0.00013 0.00016 -0.00001 0.00015 1.97464 A82 2.10618 -0.00004 -0.00031 0.00017 -0.00015 2.10603 A83 2.20250 -0.00009 0.00015 -0.00016 -0.00001 2.20249 D1 -1.84201 0.00024 -0.00690 -0.00158 -0.00848 -1.85049 D2 2.51688 0.00031 -0.00642 -0.00208 -0.00850 2.50838 D3 0.25508 0.00019 -0.00655 -0.00218 -0.00873 0.24635 D4 -3.13085 -0.00005 -0.00096 -0.00026 -0.00123 -3.13208 D5 -1.24870 -0.00007 -0.00100 0.00062 -0.00039 -1.24908 D6 1.01559 -0.00011 -0.00188 0.00004 -0.00184 1.01375 D7 2.75038 -0.00029 0.00298 -0.00173 0.00125 2.75163 D8 0.83814 -0.00020 0.00261 -0.00192 0.00070 0.83884 D9 -1.33172 -0.00011 0.00366 -0.00130 0.00236 -1.32937 D10 -2.70878 0.00032 0.00548 0.00565 0.01113 -2.69766 D11 -0.87832 0.00036 0.00568 0.00582 0.01150 -0.86682 D12 1.39051 0.00043 0.00610 0.00614 0.01224 1.40275 D13 -2.56155 0.00043 0.02400 0.00963 0.03363 -2.52792 D14 1.88371 0.00024 0.02386 0.00955 0.03342 1.91713 D15 -0.41941 0.00025 0.02279 0.00934 0.03212 -0.38729 D16 0.95879 -0.00008 -0.00611 -0.00507 -0.01118 0.94762 D17 2.73560 -0.00021 -0.00563 -0.00426 -0.00989 2.72571 D18 -1.25881 -0.00016 -0.00526 -0.00478 -0.01004 -1.26885 D19 -1.34611 0.00010 0.00276 0.00138 0.00415 -1.34196 D20 3.09398 -0.00006 0.00314 0.00104 0.00418 3.09816 D21 0.89524 0.00004 0.00305 0.00145 0.00450 0.89974 D22 0.84669 0.00001 0.00041 -0.00177 -0.00136 0.84533 D23 2.72573 0.00003 0.00050 -0.00193 -0.00143 2.72430 D24 -1.26396 0.00007 0.00048 -0.00191 -0.00144 -1.26540 D25 -1.71747 -0.00022 0.00773 -0.00295 0.00478 -1.71269 D26 2.68895 -0.00021 0.00781 -0.00327 0.00454 2.69348 D27 0.37282 -0.00027 0.00766 -0.00334 0.00432 0.37714 D28 2.50723 -0.00003 -0.00054 -0.00491 -0.00545 2.50178 D29 0.39798 0.00009 -0.00053 -0.00555 -0.00607 0.39191 D30 -1.67194 -0.00006 -0.00023 -0.00520 -0.00543 -1.67737 D31 -1.17062 0.00006 0.00003 0.00069 0.00072 -1.16990 D32 -3.09881 -0.00005 0.00026 0.00069 0.00095 -3.09787 D33 1.03129 0.00003 0.00015 0.00086 0.00101 1.03230 D34 -2.48746 0.00013 0.00096 -0.00041 0.00055 -2.48692 D35 -0.32494 0.00005 0.00078 -0.00039 0.00039 -0.32456 D36 1.75329 0.00009 0.00081 -0.00041 0.00040 1.75369 D37 2.02499 0.00040 -0.00148 0.00061 -0.00086 2.02412 D38 -0.08937 0.00005 -0.00114 0.00011 -0.00104 -0.09041 D39 -2.17428 0.00022 -0.00123 0.00046 -0.00077 -2.17505 D40 0.62420 0.00006 0.00235 -0.00306 -0.00070 0.62350 D41 -2.54407 0.00012 0.00168 -0.00313 -0.00144 -2.54551 D42 2.99587 -0.00016 0.00133 -0.00107 0.00025 2.99611 D43 -0.17241 -0.00011 0.00066 -0.00114 -0.00049 -0.17290 D44 0.48056 0.00037 -0.00229 0.00225 -0.00005 0.48051 D45 -1.57437 0.00028 -0.00233 0.00232 -0.00001 -1.57438 D46 2.54829 0.00030 -0.00265 0.00255 -0.00010 2.54818 D47 -2.77696 0.00025 -0.00712 0.00033 -0.00679 -2.78376 D48 1.45129 0.00016 -0.00716 0.00040 -0.00676 1.44453 D49 -0.70924 0.00018 -0.00748 0.00064 -0.00685 -0.71609 D50 -0.10782 -0.00003 -0.00481 -0.00271 -0.00753 -0.11535 D51 3.03880 -0.00012 -0.00379 -0.00130 -0.00510 3.03370 D52 3.13164 0.00009 -0.00069 -0.00111 -0.00180 3.12984 D53 -0.00493 0.00001 0.00033 0.00029 0.00063 -0.00430 D54 -3.04275 0.00004 0.00330 0.00140 0.00468 -3.03807 D55 0.10464 0.00007 0.00408 0.00162 0.00569 0.11033 D56 0.00690 -0.00001 -0.00048 -0.00015 -0.00062 0.00628 D57 -3.12889 0.00001 0.00030 0.00008 0.00038 -3.12851 D58 3.02630 0.00006 0.00004 -0.00203 -0.00200 3.02430 D59 -0.08694 0.00000 0.00075 -0.00197 -0.00121 -0.08815 D60 0.32600 0.00011 -0.00786 0.00013 -0.00773 0.31827 D61 -2.78724 0.00005 -0.00715 0.00020 -0.00695 -2.79418 D62 -3.08500 -0.00007 0.00009 0.00302 0.00312 -3.08188 D63 0.05085 0.00003 -0.00108 0.00141 0.00034 0.05119 D64 -0.38110 -0.00015 0.00807 0.00084 0.00890 -0.37220 D65 2.75474 -0.00005 0.00690 -0.00077 0.00613 2.76086 D66 -3.02320 -0.00010 0.00017 -0.00005 0.00012 -3.02307 D67 0.08843 -0.00004 -0.00058 -0.00012 -0.00070 0.08773 D68 3.10245 0.00008 0.00050 0.00221 0.00272 3.10517 D69 -0.04625 0.00003 0.00055 0.00256 0.00311 -0.04314 D70 0.00239 -0.00001 -0.00018 0.00026 0.00008 0.00247 D71 -3.10940 -0.00007 -0.00060 0.00016 -0.00044 -3.10984 D72 -0.00577 0.00001 0.00041 -0.00007 0.00034 -0.00543 D73 3.12964 -0.00001 -0.00042 -0.00031 -0.00073 3.12891 D74 0.88427 0.00022 0.00351 -0.00130 0.00221 0.88648 D75 2.94432 0.00025 0.00358 -0.00133 0.00226 2.94657 D76 -1.18168 0.00022 0.00312 -0.00092 0.00220 -1.17947 D77 2.98155 0.00005 0.00320 -0.00049 0.00271 2.98426 D78 -1.24159 0.00009 0.00328 -0.00052 0.00276 -1.23883 D79 0.91560 0.00006 0.00282 -0.00011 0.00270 0.91831 D80 -1.17127 0.00009 0.00302 -0.00058 0.00243 -1.16884 D81 0.88877 0.00013 0.00309 -0.00061 0.00248 0.89125 D82 3.04597 0.00010 0.00263 -0.00020 0.00243 3.04839 D83 0.60527 -0.00012 -0.00002 0.00048 0.00046 0.60573 D84 2.70161 -0.00018 -0.00020 0.00021 0.00001 2.70162 D85 -1.45351 -0.00019 -0.00004 0.00032 0.00028 -1.45323 D86 2.69272 0.00025 0.00015 0.00053 0.00068 2.69340 D87 -1.49412 0.00019 -0.00003 0.00026 0.00023 -1.49389 D88 0.63395 0.00019 0.00012 0.00037 0.00049 0.63444 D89 -1.46080 0.00010 0.00047 0.00024 0.00071 -1.46009 D90 0.63555 0.00004 0.00029 -0.00003 0.00026 0.63581 D91 2.76361 0.00003 0.00045 0.00008 0.00052 2.76414 D92 -1.52306 -0.00005 0.00081 0.00061 0.00142 -1.52164 D93 0.46287 -0.00009 0.00097 0.00029 0.00126 0.46413 D94 2.56480 -0.00004 0.00053 0.00060 0.00113 2.56593 D95 2.65575 0.00004 0.00041 0.00092 0.00134 2.65709 D96 -1.64151 0.00000 0.00057 0.00060 0.00118 -1.64033 D97 0.46042 0.00005 0.00013 0.00091 0.00104 0.46147 D98 0.51884 0.00002 0.00097 0.00026 0.00123 0.52007 D99 2.50477 -0.00001 0.00113 -0.00005 0.00107 2.50584 D100 -1.67648 0.00004 0.00068 0.00026 0.00094 -1.67555 D101 1.41744 0.00003 -0.00034 -0.00056 -0.00089 1.41655 D102 -0.69514 0.00002 -0.00040 -0.00029 -0.00070 -0.69584 D103 -2.82447 0.00003 -0.00015 -0.00046 -0.00061 -2.82508 D104 -0.63396 0.00007 -0.00053 -0.00051 -0.00104 -0.63500 D105 -2.74654 0.00006 -0.00060 -0.00024 -0.00084 -2.74738 D106 1.40732 0.00007 -0.00034 -0.00041 -0.00075 1.40657 D107 -2.72753 0.00000 -0.00006 -0.00087 -0.00093 -2.72847 D108 1.44307 -0.00001 -0.00013 -0.00061 -0.00074 1.44233 D109 -0.68626 -0.00000 0.00013 -0.00078 -0.00065 -0.68691 D110 0.00178 0.00000 -0.00011 -0.00035 -0.00047 0.00131 D111 3.11720 0.00005 0.00023 -0.00026 -0.00003 3.11717 D112 -3.13517 -0.00008 0.00083 0.00095 0.00178 -3.13339 D113 -0.01975 -0.00003 0.00117 0.00104 0.00221 -0.01754 D114 -0.02609 0.00001 -0.00033 -0.00249 -0.00282 -0.02891 D115 -3.13538 -0.00006 -0.00077 -0.00260 -0.00338 -3.13876 D116 3.12290 0.00006 -0.00038 -0.00286 -0.00323 3.11967 D117 0.01360 -0.00001 -0.00082 -0.00296 -0.00378 0.00982 Item Value Threshold Converged? Maximum Force 0.000726 0.002500 YES RMS Force 0.000178 0.001667 YES Maximum Displacement 0.122536 0.010000 NO RMS Displacement 0.027712 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.862314 0.000000 3 P 2.760221 5.247368 0.000000 4 O 1.596671 1.665909 4.090579 0.000000 5 O 1.626873 3.760323 1.660470 2.555145 0.000000 6 O 3.971411 1.596814 6.509755 2.472283 4.937966 7 O 1.582004 3.986962 3.262471 2.478731 2.558463 8 O 3.138946 1.603325 5.619575 2.557188 4.425665 9 O 3.296248 5.361913 1.585702 4.626152 2.556024 10 O 4.061021 6.200648 1.587161 5.100698 2.559666 11 O 8.434516 6.173753 10.553531 6.842102 8.894961 12 O 6.280920 4.334875 8.769652 4.755803 7.166207 13 O 1.496361 3.111679 3.157680 2.588021 2.559838 14 O 3.573743 1.471232 5.350596 2.632538 3.919825 15 O 3.064588 5.886586 1.486172 4.516173 2.552051 16 O 9.498683 8.326859 12.177833 8.697327 11.028494 17 N 5.070863 4.182474 7.741691 4.490159 6.654289 18 N 7.929973 6.055728 10.585719 6.554606 9.067041 19 N 6.077759 4.434956 8.830576 4.939013 7.448583 20 N 7.284496 6.171744 9.971718 6.547868 8.839386 21 N 9.514261 7.864513 12.224595 8.314193 10.814233 22 C 5.301615 2.642588 7.689488 3.781064 6.082483 23 C 7.652902 5.600079 10.184032 6.145671 8.585849 24 C 6.130004 3.835001 8.458471 4.536584 6.807447 25 C 7.608371 5.131547 9.890300 6.020386 8.236269 26 C 8.211516 5.773480 10.698072 6.661833 9.069633 27 C 6.133629 4.892546 8.862532 5.299674 7.653951 28 C 7.323077 5.612846 10.052194 6.102135 8.625939 29 C 8.431875 7.153391 11.144197 7.551008 9.932970 30 C 8.397863 6.846069 11.132136 7.294512 9.779823 31 C 9.235716 7.432832 11.898635 7.903004 10.404758 32 H 2.125704 4.833446 2.799910 3.328351 2.626281 33 H 2.703848 2.155574 4.962004 2.666590 3.984962 34 H 4.515194 6.767995 2.146053 5.514162 3.055973 35 H 2.868277 4.768408 2.137821 4.191184 2.625232 36 H 8.264218 6.086059 10.197661 6.698495 8.552785 37 H 4.467919 3.284045 7.154383 3.816701 6.007050 38 H 5.522062 4.917390 8.065605 5.186929 7.140697 39 H 5.281425 3.609825 8.009939 4.035532 6.568635 40 H 5.397353 2.680392 7.532849 3.945422 5.941352 41 H 5.886716 3.151758 8.376214 4.466134 6.827032 42 H 8.277195 6.397034 10.707916 6.769637 9.108010 43 H 5.906515 3.914498 8.015669 4.326796 6.358272 44 H 7.809279 5.149107 10.010210 6.260732 8.377230 45 H 9.289543 6.847044 11.751280 7.731504 10.114210 46 H 8.105294 5.551289 10.666003 6.619303 9.076324 47 H 10.014226 8.159471 12.622755 8.622186 11.091446 6 7 8 9 10 6 O 0.000000 7 O 4.660948 0.000000 8 O 2.494076 4.127597 0.000000 9 O 6.832947 4.196527 5.474234 0.000000 10 O 7.423027 4.575276 6.836975 2.452909 0.000000 11 O 4.865071 8.921281 7.244177 11.082684 10.986332 12 O 2.753491 6.482961 5.065556 9.355605 9.562396 13 O 4.462418 2.652215 2.739395 2.957018 4.584716 14 O 2.621383 4.954133 2.647736 5.263644 6.018109 15 O 6.975079 2.818640 6.068327 2.659074 2.631037 16 O 7.281994 9.176061 7.622040 12.488499 13.519786 17 N 3.766172 5.063522 3.204065 7.907637 9.129659 18 N 4.507705 7.931293 6.272145 11.105606 11.551858 19 N 3.216958 6.120856 4.178787 9.189080 10.001558 20 N 5.317799 7.088867 5.364887 10.215283 11.334064 21 N 6.429859 9.325437 7.731630 12.710865 13.327630 22 C 1.453867 6.079295 3.534554 7.934457 8.453000 23 C 4.006525 7.812589 6.164272 10.735556 10.989911 24 C 2.419765 6.649529 4.842451 8.930667 9.111659 25 C 3.795473 8.189715 6.041734 10.283105 10.474132 26 C 4.289211 8.634476 6.356304 11.081258 11.443396 27 C 4.036371 6.063395 4.190314 9.122322 10.178029 28 C 4.219080 7.279360 5.507231 10.486806 11.161436 29 C 6.070068 8.186167 6.534976 11.470677 12.447865 30 C 5.532304 8.228031 6.542978 11.549048 12.312910 31 C 5.897726 9.134102 7.557565 12.439067 12.884820 32 H 5.615828 0.989275 4.932615 3.859875 4.117703 33 H 3.343508 3.782281 0.989167 4.672780 6.260868 34 H 7.863990 4.735265 7.459100 3.295363 0.972615 35 H 6.268648 3.901503 4.668195 0.983101 3.302602 36 H 4.943834 8.826711 7.310394 10.739224 10.504875 37 H 3.056157 4.753845 2.225825 7.224118 8.500576 38 H 4.694727 5.455860 3.714872 8.126503 9.528663 39 H 2.311433 5.389414 3.629875 8.433673 9.114101 40 H 2.090368 6.390090 3.775324 7.676192 8.152713 41 H 2.060161 6.659052 3.576540 8.488933 9.245295 42 H 4.815043 8.328024 7.085573 11.377865 11.426372 43 H 2.723429 6.403794 5.178344 8.612981 8.519269 44 H 4.035705 8.577294 6.033349 10.252636 10.556745 45 H 5.374229 9.689722 7.430494 12.146874 12.455263 46 H 4.160016 8.606257 5.896016 10.912742 11.508347 47 H 6.583962 9.921183 8.424445 13.212760 13.525511 11 12 13 14 15 11 O 0.000000 12 O 3.101365 0.000000 13 O 9.192509 7.019966 0.000000 14 O 6.287447 5.144134 3.693996 0.000000 15 O 11.120430 9.040490 3.548366 6.307786 0.000000 16 O 8.888920 6.441243 9.564022 9.598323 11.884307 17 N 7.675205 4.786298 4.962774 5.551017 7.621654 18 N 4.352372 2.339222 8.471605 7.026167 10.675592 19 N 5.700720 2.856073 6.366690 5.668270 8.859005 20 N 7.965522 5.189123 7.278599 7.484719 9.755840 21 N 6.400101 4.560566 9.916350 8.955511 12.136639 22 C 3.742744 2.432490 5.721511 3.039434 8.287224 23 C 2.927527 1.428424 8.311677 6.355155 10.427971 24 C 2.462131 1.434625 6.815678 4.262933 8.960148 25 C 1.419335 2.388454 8.200999 5.325844 10.463076 26 C 2.368459 2.356452 8.719176 6.241796 11.123573 27 C 7.083680 4.217535 6.196492 6.217619 8.751931 28 C 5.402823 2.862065 7.707665 6.749354 10.057512 29 C 7.831943 5.282997 8.551588 8.419175 10.927286 30 C 6.521899 4.181016 8.698479 8.023300 11.025457 31 C 5.177825 3.658662 9.760930 8.410419 11.914394 32 H 9.829108 7.446295 2.990116 5.665677 1.989582 33 H 8.140121 5.956251 1.912116 2.976677 5.400279 34 H 11.252565 9.817356 5.226256 6.684732 2.700859 35 H 10.718196 8.867637 2.153394 4.782340 2.986832 36 H 0.970208 3.588922 9.070913 6.021306 10.848127 37 H 7.303443 4.583332 4.277057 4.598949 7.208773 38 H 8.656088 5.784231 5.206983 6.243172 7.856087 39 H 5.228081 2.263572 5.713251 4.855433 8.104295 40 H 3.949912 3.374777 5.761461 2.502968 8.310794 41 H 4.116595 2.769733 6.087678 3.608930 8.936498 42 H 2.817416 2.072132 9.069507 7.111767 10.914021 43 H 2.568279 2.052980 6.773808 4.202310 8.552283 44 H 2.087304 3.297936 8.259457 5.090219 10.709532 45 H 2.501341 3.299511 9.809385 7.247651 12.181572 46 H 3.313501 2.799572 8.430923 6.047026 11.101673 47 H 5.000001 4.101948 10.616015 9.041653 12.673054 16 17 18 19 20 16 O 0.000000 17 N 4.616979 0.000000 18 N 4.599890 4.802193 0.000000 19 N 4.086978 2.328110 2.489230 0.000000 20 N 2.299858 2.320572 4.091925 2.392623 0.000000 21 N 3.060671 5.455481 2.253958 3.578339 3.765314 22 C 7.550205 4.692350 4.197588 3.580334 5.830886 23 C 6.020344 5.438645 1.451622 3.184392 5.247027 24 C 7.579830 5.421398 3.516843 3.780675 6.166075 25 C 7.984110 6.501046 3.687196 4.619753 6.885271 26 C 6.755082 6.086880 2.522729 3.948248 5.975318 27 C 3.477086 1.380327 3.666542 1.393885 1.295474 28 C 3.598563 3.563935 1.374785 1.377345 2.732860 29 C 1.219088 3.640415 3.608449 2.868693 1.417800 30 C 2.384934 4.096103 2.215275 2.425604 2.421286 31 C 4.269510 5.741409 1.396466 3.551193 4.495828 32 H 9.988577 5.905343 8.895609 7.078263 7.923015 33 H 8.250580 3.690132 7.182976 5.008292 5.958596 34 H 13.808510 9.539476 11.806230 10.345790 11.678979 35 H 11.703633 7.100524 10.504088 8.486363 9.417728 36 H 9.681810 8.095036 5.167595 6.277426 8.611342 37 H 5.449465 1.014134 4.991335 2.542728 3.164494 38 H 4.610532 1.012143 5.627520 3.204677 2.419692 39 H 5.055254 2.525391 2.784639 1.013907 3.270623 40 H 8.589328 5.537760 5.220803 4.640783 6.828957 41 H 6.939057 4.369468 3.926293 3.210745 5.288457 42 H 6.591809 6.332024 2.063618 4.090653 6.041049 43 H 8.428378 6.044527 4.328405 4.577809 6.965089 44 H 8.553307 6.860278 4.522889 5.174171 7.372163 45 H 7.166818 7.048308 3.032846 4.846643 6.693915 46 H 6.269951 5.562573 2.642528 3.564193 5.419689 47 H 5.190046 6.782614 2.159726 4.543538 5.574800 21 22 23 24 25 21 N 0.000000 22 C 6.261356 0.000000 23 C 3.634438 3.406680 0.000000 24 C 5.753095 1.523777 2.353297 0.000000 25 C 5.797717 2.539523 2.379229 1.548860 0.000000 26 C 4.419458 3.220724 1.535694 2.384346 1.527840 27 C 4.087025 4.646547 4.549430 5.083048 5.959796 28 C 2.261049 4.241312 2.560427 4.012021 4.497000 29 C 2.589793 6.348427 4.974876 6.399445 6.884127 30 C 1.384402 5.578584 3.639684 5.356118 5.688676 31 C 1.303637 5.550686 2.528339 4.807561 4.718098 32 H 10.246078 7.021127 8.780185 7.592896 9.133682 33 H 8.575946 4.447607 7.100080 5.734960 6.974713 34 H 13.565756 8.917628 11.243246 9.444255 10.829969 35 H 12.038455 7.392682 10.211497 8.480507 9.823340 36 H 7.283663 3.858268 3.720441 2.688728 1.961180 37 H 5.971720 4.014180 5.382152 4.959598 6.073837 38 H 5.987437 5.623517 6.371216 6.415331 7.457379 39 H 4.322794 2.857444 3.030723 3.078416 4.175778 40 H 7.299821 1.093632 4.307454 2.165656 2.879552 41 H 5.789179 1.094413 3.387855 2.177583 2.734845 42 H 3.938100 4.244237 1.096182 2.943945 2.820819 43 H 6.577621 2.152227 3.101017 1.096621 2.199904 44 H 6.534450 2.607994 3.350605 2.209716 1.099910 45 H 4.575158 4.260489 2.205831 3.347602 2.182221 46 H 4.290799 3.108560 2.167264 2.798947 2.177817 47 H 2.130347 6.090697 2.798849 5.146881 4.813944 26 27 28 29 30 26 C 0.000000 27 C 5.266854 0.000000 28 C 3.460618 2.333225 0.000000 29 C 5.740240 2.377910 2.464258 0.000000 30 C 4.463543 2.720268 1.378301 1.469291 0.000000 31 C 3.361839 4.455302 2.193961 3.580171 2.135548 32 H 9.612148 6.951531 8.233051 9.041965 9.143359 33 H 7.334582 4.851621 6.365554 7.214260 7.344372 34 H 11.791699 10.543281 11.454898 12.749621 12.590719 35 H 10.533208 8.347842 9.814224 10.702658 10.839625 36 H 3.225159 7.641900 6.134894 8.587147 7.323247 37 H 5.856000 2.062455 3.896676 4.410815 4.662051 38 H 6.987736 1.990323 4.318272 3.836299 4.603704 39 H 3.831326 2.099602 2.076724 3.840374 3.308132 40 H 3.886048 5.631887 5.319884 7.394795 6.644649 41 H 2.981397 4.199872 3.833893 5.775265 5.069493 42 H 2.179292 5.420914 3.333783 5.630543 4.229036 43 H 3.291022 5.837257 4.860632 7.242853 6.208066 44 H 2.199456 6.425690 5.186396 7.459299 6.355950 45 H 1.091888 6.126459 4.138210 6.265605 4.917413 46 H 1.094731 4.751511 3.204303 5.264459 4.142535 47 H 3.479592 5.519941 3.223233 4.609167 3.193324 31 32 33 34 35 31 C 0.000000 32 H 10.079154 0.000000 33 H 8.455150 4.451382 0.000000 34 H 13.109081 4.187285 6.924317 0.000000 35 H 11.824534 3.720066 3.808367 4.118824 0.000000 36 H 6.074639 9.693054 8.151027 10.763296 10.444348 37 H 6.083261 5.624496 2.806172 8.979329 6.403108 38 H 6.441769 6.198773 4.009304 9.955679 7.275454 39 H 4.049269 6.368344 4.475071 9.447090 7.786066 40 H 6.546911 7.272485 4.586083 8.674195 7.189477 41 H 5.199835 7.614859 4.548680 9.757187 7.852643 42 H 2.695934 9.265785 7.993323 11.602232 10.918416 43 H 5.585885 7.292992 5.970895 8.787492 8.274430 44 H 5.534712 9.507472 6.950798 10.992080 9.777553 45 H 3.453674 10.664571 8.411868 12.786721 11.609544 46 H 3.486005 9.592393 6.885177 11.926785 10.288973 47 H 1.082624 10.862855 9.340798 13.719852 12.637914 36 37 38 39 40 36 H 0.000000 37 H 7.639155 0.000000 38 H 9.087231 1.704297 0.000000 39 H 5.684564 2.451671 3.521394 0.000000 40 H 3.834656 4.748234 6.419161 3.911704 0.000000 41 H 4.415237 3.721822 5.235889 2.764432 1.786483 42 H 3.613606 6.330687 7.264612 3.907249 5.056647 43 H 2.445468 5.557099 7.047088 3.750845 2.448173 44 H 2.339572 6.315638 7.772935 4.749589 2.597780 45 H 3.439810 6.873217 7.917595 4.834521 4.824626 46 H 4.077886 5.307917 6.394140 3.608174 3.799076 47 H 5.926417 7.078111 7.509053 4.930754 7.015693 41 42 43 44 45 41 H 0.000000 42 H 4.378895 0.000000 43 H 3.072709 3.395994 0.000000 44 H 2.659423 3.882717 2.805362 0.000000 45 H 3.996952 2.435307 4.125456 2.709965 0.000000 46 H 2.508440 3.055990 3.850529 2.445253 1.779704 47 H 5.810130 2.593707 5.842041 5.659797 3.260987 46 47 46 H 0.000000 47 H 3.828167 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.359756 -0.554062 -0.236119 2 15 0 1.223819 0.777310 1.126989 3 15 0 6.071904 -0.213208 -0.619386 4 8 0 2.034317 0.335884 -0.259910 5 8 0 4.566047 0.484818 -0.571241 6 8 0 -0.229526 0.979411 0.497103 7 8 0 3.193345 -1.450003 -1.529307 8 8 0 1.069600 -0.613443 1.909724 9 8 0 6.447675 -0.411648 0.908314 10 8 0 7.036139 0.981042 -1.023237 11 8 0 -3.347090 4.546986 -0.608394 12 8 0 -2.507091 1.578858 -0.929458 13 8 0 3.608723 -1.220836 1.080135 14 8 0 1.821315 1.924052 1.828776 15 8 0 6.011335 -1.389560 -1.525607 16 8 0 -5.463120 -4.062551 0.032837 17 7 0 -1.131754 -2.663923 0.807180 18 7 0 -4.496803 0.354250 -0.813973 19 7 0 -2.685139 -1.066504 0.132387 20 7 0 -3.330114 -3.340927 0.500697 21 7 0 -6.107965 -1.219639 -0.899757 22 6 0 -1.103025 2.024110 1.006352 23 6 0 -3.929772 1.689558 -0.865292 24 6 0 -1.885644 2.617176 -0.158843 25 6 0 -3.030297 3.535839 0.335924 26 6 0 -4.211688 2.567393 0.362830 27 6 0 -2.446789 -2.393411 0.486539 28 6 0 -3.958121 -0.813893 -0.328898 29 6 0 -4.658717 -3.146608 0.045492 30 6 0 -4.948117 -1.771329 -0.383076 31 6 0 -5.812628 0.025816 -1.146918 32 1 0 4.081621 -1.774213 -1.820026 33 1 0 1.953446 -1.043487 2.020770 34 1 0 7.235752 0.975471 -1.975131 35 1 0 5.703859 -0.833971 1.392945 36 1 0 -2.596488 5.157815 -0.677600 37 1 0 -0.600719 -1.948312 1.291297 38 1 0 -1.023784 -3.595953 1.186780 39 1 0 -1.920032 -0.461009 -0.143287 40 1 0 -0.501984 2.794406 1.497702 41 1 0 -1.767818 1.557223 1.739705 42 1 0 -4.303269 2.168705 -1.777724 43 1 0 -1.198150 3.156734 -0.821268 44 1 0 -2.813653 3.966847 1.324408 45 1 0 -5.166871 3.093034 0.303268 46 1 0 -4.199665 1.953107 1.268890 47 1 0 -6.476589 0.768215 -1.571271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2185793 0.0580631 0.0497578 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4061.0903495591 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67121284 A.U. after 12 cycles Convg = 0.5639D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000764061 RMS 0.000170652 Step number 83 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.13D+00 RLast= 7.20D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00137 0.00351 0.00402 0.00494 0.00514 Eigenvalues --- 0.00615 0.00630 0.00748 0.01175 0.01252 Eigenvalues --- 0.01450 0.01698 0.01806 0.02043 0.02120 Eigenvalues --- 0.02322 0.02372 0.02660 0.02887 0.03059 Eigenvalues --- 0.03124 0.03221 0.03494 0.03615 0.04035 Eigenvalues --- 0.04424 0.04536 0.04976 0.05212 0.05396 Eigenvalues --- 0.05559 0.05648 0.05868 0.05989 0.06228 Eigenvalues --- 0.06546 0.06780 0.07303 0.07467 0.08039 Eigenvalues --- 0.08549 0.08896 0.11097 0.11773 0.11946 Eigenvalues --- 0.13660 0.14233 0.14395 0.14493 0.15071 Eigenvalues --- 0.15283 0.15463 0.15645 0.15947 0.16000 Eigenvalues --- 0.16067 0.16233 0.16415 0.16712 0.16974 Eigenvalues --- 0.17474 0.17788 0.18053 0.18659 0.20013 Eigenvalues --- 0.20132 0.20959 0.21273 0.21554 0.22353 Eigenvalues --- 0.23025 0.23457 0.23805 0.24479 0.24813 Eigenvalues --- 0.24953 0.25005 0.25156 0.25543 0.25863 Eigenvalues --- 0.26186 0.27325 0.27681 0.27776 0.29073 Eigenvalues --- 0.33443 0.33909 0.34072 0.34273 0.34318 Eigenvalues --- 0.34387 0.34449 0.34496 0.37445 0.38124 Eigenvalues --- 0.38479 0.40451 0.41774 0.42535 0.44044 Eigenvalues --- 0.45093 0.46224 0.49127 0.51027 0.51116 Eigenvalues --- 0.51869 0.54666 0.55304 0.56248 0.58488 Eigenvalues --- 0.59330 0.61196 0.61448 0.62764 0.64572 Eigenvalues --- 0.64774 0.66985 0.71513 0.74215 0.76740 Eigenvalues --- 0.77690 0.80124 0.80890 0.82964 0.92157 Eigenvalues --- 0.93806 0.95958 0.98303 0.99759 1.00135 Eigenvalues --- 1.01213 1.01975 1.08925 1.19841 1.75028 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 3.51797 -3.13860 -0.08320 1.90206 -1.18810 DIIS coeff's: -1.18757 0.86505 1.09459 -0.08370 -1.15380 DIIS coeff's: -0.73202 3.19993 -2.01791 -1.01413 1.56456 DIIS coeff's: -0.08920 -1.23887 0.78292 Cosine: 0.522 > 0.500 Length: 2.339 GDIIS step was calculated using 18 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.03319226 RMS(Int)= 0.00029584 Iteration 2 RMS(Cart)= 0.00055432 RMS(Int)= 0.00003989 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00003989 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01727 0.00076 -0.00309 0.00017 -0.00293 3.01435 R2 3.07434 0.00034 0.00312 -0.00036 0.00276 3.07710 R3 2.98955 -0.00037 0.00025 -0.00023 0.00001 2.98957 R4 2.82771 0.00006 0.00050 0.00029 0.00079 2.82850 R5 3.14811 0.00039 0.00185 0.00135 0.00320 3.15131 R6 3.01754 -0.00018 -0.00055 0.00002 -0.00054 3.01701 R7 3.02985 -0.00038 -0.00178 -0.00074 -0.00253 3.02732 R8 2.78023 -0.00007 -0.00025 -0.00003 -0.00028 2.77994 R9 3.13783 0.00022 0.00051 0.00030 0.00080 3.13864 R10 2.99654 0.00018 0.00025 0.00005 0.00030 2.99684 R11 2.99930 0.00049 0.00083 0.00009 0.00092 3.00022 R12 2.80846 0.00018 0.00008 0.00005 0.00013 2.80859 R13 2.74741 -0.00045 -0.00133 -0.00043 -0.00176 2.74565 R14 1.86946 0.00036 -0.00046 0.00039 -0.00007 1.86939 R15 1.86926 0.00006 0.00039 0.00080 0.00119 1.87044 R16 1.85779 -0.00007 0.00070 -0.00028 0.00042 1.85822 R17 1.83798 0.00006 0.00002 0.00007 0.00009 1.83806 R18 2.68215 0.00009 0.00021 0.00005 0.00025 2.68241 R19 1.83343 0.00001 0.00004 0.00002 0.00007 1.83349 R20 2.69933 0.00012 0.00131 -0.00022 0.00110 2.70043 R21 2.71105 0.00020 0.00004 0.00036 0.00040 2.71145 R22 2.30374 0.00020 -0.00019 0.00007 -0.00012 2.30362 R23 2.60844 -0.00063 -0.00109 0.00002 -0.00107 2.60737 R24 1.91643 -0.00013 0.00016 -0.00022 -0.00006 1.91638 R25 1.91267 0.00005 0.00019 -0.00006 0.00013 1.91280 R26 2.74317 0.00016 -0.00110 0.00035 -0.00075 2.74242 R27 2.59797 0.00024 -0.00019 0.00027 0.00012 2.59809 R28 2.63894 -0.00002 0.00048 -0.00006 0.00047 2.63940 R29 2.63406 0.00061 0.00192 0.00020 0.00210 2.63616 R30 2.60281 0.00008 -0.00019 0.00018 -0.00002 2.60279 R31 1.91601 -0.00003 -0.00001 0.00000 -0.00000 1.91600 R32 2.44809 -0.00005 -0.00033 0.00008 -0.00025 2.44784 R33 2.67925 -0.00062 0.00154 -0.00047 0.00107 2.68033 R34 2.61614 -0.00020 0.00031 -0.00005 0.00020 2.61634 R35 2.46352 -0.00005 -0.00040 0.00018 -0.00023 2.46328 R36 2.87952 0.00004 0.00061 -0.00034 0.00027 2.87979 R37 2.06667 0.00001 -0.00000 0.00001 0.00001 2.06667 R38 2.06814 0.00001 -0.00015 0.00007 -0.00008 2.06807 R39 2.90204 0.00007 -0.00004 0.00037 0.00033 2.90237 R40 2.07148 -0.00001 0.00004 -0.00008 -0.00004 2.07144 R41 2.92692 -0.00011 -0.00030 -0.00046 -0.00076 2.92616 R42 2.07231 0.00002 0.00017 -0.00001 0.00016 2.07248 R43 2.88720 -0.00007 -0.00014 0.00007 -0.00007 2.88713 R44 2.07853 0.00001 0.00007 -0.00002 0.00005 2.07858 R45 2.06337 0.00000 0.00006 -0.00001 0.00005 2.06342 R46 2.06874 -0.00001 -0.00009 0.00003 -0.00006 2.06868 R47 2.60461 0.00011 -0.00010 -0.00008 -0.00020 2.60441 R48 2.77656 0.00007 -0.00097 0.00019 -0.00077 2.77579 R49 2.04586 -0.00003 -0.00005 0.00002 -0.00003 2.04584 A1 1.83022 -0.00009 0.00007 -0.00060 -0.00053 1.82969 A2 1.78867 0.00008 0.00166 0.00103 0.00270 1.79137 A3 1.98186 0.00000 0.00065 -0.00031 0.00034 1.98220 A4 1.84550 -0.00003 -0.00029 -0.00029 -0.00059 1.84491 A5 1.92024 -0.00000 -0.00141 0.00001 -0.00140 1.91884 A6 2.07624 0.00003 -0.00052 0.00010 -0.00042 2.07582 A7 1.71929 0.00001 0.00141 0.00035 0.00175 1.72104 A8 1.79608 0.00017 0.00002 0.00047 0.00049 1.79657 A9 1.98894 -0.00012 -0.00168 -0.00054 -0.00223 1.98671 A10 1.78730 -0.00010 -0.00005 -0.00117 -0.00122 1.78608 A11 2.04783 0.00007 -0.00101 0.00023 -0.00078 2.04705 A12 2.07407 -0.00001 0.00150 0.00061 0.00211 2.07618 A13 1.81273 -0.00007 0.00054 -0.00013 0.00041 1.81314 A14 1.81524 -0.00002 -0.00058 0.00016 -0.00042 1.81482 A15 1.88963 0.00004 0.00018 -0.00023 -0.00005 1.88959 A16 1.76740 0.00017 0.00085 -0.00005 0.00079 1.76819 A17 2.09216 -0.00008 -0.00014 -0.00013 -0.00027 2.09189 A18 2.05464 -0.00004 -0.00078 0.00038 -0.00040 2.05424 A19 2.14024 0.00019 0.00433 0.00043 0.00476 2.14499 A20 1.99321 -0.00023 -0.00205 0.00053 -0.00153 1.99168 A21 2.09394 0.00044 0.00245 0.00138 0.00383 2.09777 A22 1.90855 -0.00006 0.00006 0.00002 0.00008 1.90864 A23 1.92407 0.00020 0.00065 0.00214 0.00279 1.92686 A24 1.92772 -0.00004 -0.00042 0.00036 -0.00006 1.92766 A25 1.94916 -0.00003 -0.00107 0.00028 -0.00079 1.94837 A26 1.90001 0.00001 -0.00001 0.00013 0.00012 1.90013 A27 1.92967 0.00001 -0.00046 0.00017 -0.00028 1.92938 A28 2.06175 0.00004 0.00147 0.00111 0.00266 2.06441 A29 1.94896 0.00003 0.00030 0.00060 0.00098 1.94994 A30 1.99862 -0.00018 -0.00095 0.00021 -0.00064 1.99798 A31 2.26663 0.00039 -0.00050 0.00005 -0.00077 2.26586 A32 2.18460 -0.00032 0.00023 -0.00046 -0.00058 2.18402 A33 1.82708 -0.00008 -0.00040 0.00035 -0.00019 1.82689 A34 2.00174 -0.00004 -0.00054 -0.00003 -0.00048 2.00126 A35 2.10428 -0.00004 -0.00071 -0.00074 -0.00127 2.10301 A36 2.09076 0.00004 -0.00077 -0.00048 -0.00108 2.08968 A37 2.13555 0.00013 0.00006 0.00016 0.00019 2.13574 A38 1.83555 0.00003 -0.00025 0.00035 0.00008 1.83563 A39 1.89695 -0.00034 0.00039 -0.00014 0.00024 1.89720 A40 1.91059 -0.00000 0.00133 -0.00046 0.00087 1.91146 A41 1.86829 0.00027 -0.00068 0.00006 -0.00063 1.86766 A42 1.93017 0.00011 0.00008 0.00075 0.00083 1.93100 A43 1.94599 0.00001 -0.00019 -0.00051 -0.00070 1.94529 A44 1.91056 -0.00004 -0.00089 0.00026 -0.00063 1.90993 A45 1.89584 0.00035 0.00024 -0.00009 0.00015 1.89598 A46 1.83699 -0.00002 -0.00038 0.00037 -0.00001 1.83698 A47 1.91329 -0.00019 0.00008 -0.00044 -0.00036 1.91293 A48 2.01069 -0.00018 0.00059 0.00085 0.00144 2.01212 A49 1.87383 -0.00006 -0.00022 -0.00040 -0.00061 1.87322 A50 1.93185 0.00011 -0.00031 -0.00033 -0.00063 1.93121 A51 1.93001 -0.00018 -0.00086 0.00027 -0.00058 1.92943 A52 1.85535 -0.00007 -0.00022 0.00016 -0.00005 1.85530 A53 1.87884 0.00016 0.00009 0.00016 0.00025 1.87909 A54 1.94566 0.00035 0.00117 -0.00078 0.00038 1.94605 A55 1.90860 -0.00011 0.00023 -0.00004 0.00018 1.90878 A56 1.94383 -0.00016 -0.00046 0.00027 -0.00020 1.94364 A57 1.95515 -0.00009 0.00027 -0.00047 -0.00020 1.95495 A58 1.86576 -0.00007 -0.00049 0.00011 -0.00038 1.86538 A59 1.94198 0.00004 -0.00006 -0.00012 -0.00018 1.94181 A60 1.77329 0.00016 -0.00009 0.00033 0.00024 1.77353 A61 1.95404 -0.00000 0.00019 0.00004 0.00023 1.95427 A62 1.96585 -0.00002 0.00016 0.00014 0.00030 1.96616 A63 1.77859 0.00002 -0.00065 0.00046 -0.00018 1.77841 A64 1.97376 0.00002 -0.00029 -0.00026 -0.00055 1.97322 A65 1.91678 -0.00003 0.00074 0.00009 0.00082 1.91760 A66 1.95015 -0.00004 -0.00024 -0.00003 -0.00027 1.94988 A67 1.94096 0.00004 0.00033 0.00004 0.00037 1.94133 A68 1.90169 -0.00000 0.00010 -0.00026 -0.00016 1.90153 A69 1.99159 0.00019 -0.00003 0.00038 0.00037 1.99196 A70 2.09870 -0.00006 0.00038 -0.00019 0.00021 2.09891 A71 2.19253 -0.00013 -0.00037 -0.00019 -0.00060 2.19192 A72 2.26029 0.00022 -0.00070 0.00021 -0.00051 2.25978 A73 1.87018 -0.00009 0.00027 -0.00019 0.00016 1.87033 A74 2.15270 -0.00013 0.00041 -0.00002 0.00030 2.15300 A75 2.11611 -0.00003 -0.00053 0.00011 -0.00042 2.11569 A76 2.17763 -0.00011 0.00065 -0.00021 0.00044 2.17807 A77 1.98943 0.00014 -0.00011 0.00009 -0.00002 1.98940 A78 1.91731 0.00006 0.00000 -0.00003 -0.00004 1.91727 A79 2.27429 -0.00009 -0.00035 0.00008 -0.00025 2.27404 A80 2.09124 0.00003 0.00037 -0.00007 0.00031 2.09155 A81 1.97464 0.00008 0.00038 -0.00047 -0.00001 1.97463 A82 2.10603 -0.00002 -0.00015 0.00008 -0.00011 2.10592 A83 2.20249 -0.00006 -0.00025 0.00040 0.00011 2.20260 D1 -1.85049 0.00031 -0.00528 -0.00073 -0.00601 -1.85650 D2 2.50838 0.00035 -0.00558 -0.00059 -0.00618 2.50220 D3 0.24635 0.00025 -0.00661 -0.00129 -0.00789 0.23845 D4 -3.13208 -0.00015 0.00154 0.00043 0.00197 -3.13011 D5 -1.24908 -0.00011 0.00329 0.00123 0.00452 -1.24456 D6 1.01375 -0.00010 0.00148 0.00116 0.00265 1.01640 D7 2.75163 -0.00028 -0.00534 -0.00330 -0.00864 2.74299 D8 0.83884 -0.00021 -0.00594 -0.00294 -0.00888 0.82996 D9 -1.32937 -0.00019 -0.00341 -0.00277 -0.00618 -1.33555 D10 -2.69766 0.00037 0.01470 0.00543 0.02012 -2.67753 D11 -0.86682 0.00031 0.01504 0.00440 0.01944 -0.84738 D12 1.40275 0.00035 0.01584 0.00519 0.02103 1.42378 D13 -2.52792 0.00034 0.02702 0.00871 0.03571 -2.49221 D14 1.91713 0.00017 0.02660 0.00838 0.03499 1.95211 D15 -0.38729 0.00022 0.02538 0.00842 0.03381 -0.35348 D16 0.94762 -0.00015 -0.01150 -0.00959 -0.02109 0.92653 D17 2.72571 -0.00012 -0.01002 -0.00941 -0.01943 2.70628 D18 -1.26885 -0.00013 -0.01030 -0.00970 -0.02000 -1.28885 D19 -1.34196 0.00005 0.00525 -0.00152 0.00374 -1.33822 D20 3.09816 -0.00010 0.00435 -0.00147 0.00289 3.10105 D21 0.89974 -0.00007 0.00553 -0.00189 0.00364 0.90337 D22 0.84533 0.00002 -0.00294 0.00023 -0.00271 0.84262 D23 2.72430 0.00003 -0.00313 0.00034 -0.00279 2.72152 D24 -1.26540 0.00007 -0.00354 0.00072 -0.00281 -1.26821 D25 -1.71269 -0.00026 -0.00386 -0.00183 -0.00570 -1.71838 D26 2.69348 -0.00024 -0.00455 -0.00172 -0.00627 2.68722 D27 0.37714 -0.00025 -0.00452 -0.00178 -0.00630 0.37084 D28 2.50178 -0.00004 -0.00585 -0.00584 -0.01169 2.49009 D29 0.39191 0.00003 -0.00699 -0.00639 -0.01338 0.37853 D30 -1.67737 -0.00007 -0.00625 -0.00649 -0.01274 -1.69012 D31 -1.16990 0.00006 0.00286 0.00038 0.00324 -1.16666 D32 -3.09787 -0.00005 0.00310 0.00015 0.00326 -3.09461 D33 1.03230 0.00001 0.00326 -0.00002 0.00324 1.03554 D34 -2.48692 0.00008 -0.00127 0.00105 -0.00022 -2.48714 D35 -0.32456 0.00005 -0.00066 0.00223 0.00157 -0.32299 D36 1.75369 0.00006 -0.00119 0.00182 0.00063 1.75432 D37 2.02412 0.00032 0.00002 -0.00189 -0.00187 2.02225 D38 -0.09041 0.00005 -0.00077 -0.00120 -0.00197 -0.09238 D39 -2.17505 0.00019 -0.00016 -0.00169 -0.00184 -2.17690 D40 0.62350 0.00003 -0.00418 -0.00254 -0.00668 0.61682 D41 -2.54551 0.00008 -0.00496 -0.00276 -0.00769 -2.55320 D42 2.99611 -0.00018 -0.00327 -0.00025 -0.00355 2.99257 D43 -0.17290 -0.00014 -0.00405 -0.00047 -0.00456 -0.17745 D44 0.48051 0.00032 0.01514 0.00201 0.01715 0.49766 D45 -1.57438 0.00022 0.01509 0.00108 0.01615 -1.55823 D46 2.54818 0.00025 0.01524 0.00122 0.01645 2.56464 D47 -2.78376 0.00023 -0.00203 0.00124 -0.00078 -2.78454 D48 1.44453 0.00013 -0.00209 0.00030 -0.00178 1.44276 D49 -0.71609 0.00016 -0.00194 0.00045 -0.00147 -0.71756 D50 -0.11535 -0.00002 -0.01778 -0.00195 -0.01966 -0.13501 D51 3.03370 -0.00009 -0.01281 -0.00134 -0.01410 3.01960 D52 3.12984 0.00008 -0.00327 -0.00125 -0.00451 3.12533 D53 -0.00430 0.00001 0.00170 -0.00065 0.00106 -0.00324 D54 -3.03807 0.00003 0.01199 0.00101 0.01307 -3.02499 D55 0.11033 0.00004 0.01470 -0.00055 0.01421 0.12454 D56 0.00628 -0.00001 -0.00156 0.00040 -0.00117 0.00511 D57 -3.12851 -0.00000 0.00115 -0.00116 -0.00004 -3.12855 D58 3.02430 0.00004 -0.00660 -0.00169 -0.00830 3.01600 D59 -0.08815 -0.00001 -0.00578 -0.00145 -0.00725 -0.09540 D60 0.31827 0.00013 -0.00278 0.00137 -0.00139 0.31688 D61 -2.79418 0.00008 -0.00196 0.00161 -0.00033 -2.79452 D62 -3.08188 -0.00005 0.00850 0.00167 0.01018 -3.07170 D63 0.05119 0.00003 0.00284 0.00097 0.00381 0.05500 D64 -0.37220 -0.00016 0.00472 -0.00144 0.00327 -0.36893 D65 2.76086 -0.00007 -0.00094 -0.00213 -0.00310 2.75776 D66 -3.02307 -0.00007 0.00108 0.00065 0.00174 -3.02134 D67 0.08773 -0.00002 0.00022 0.00041 0.00063 0.08836 D68 3.10517 0.00007 0.00653 0.00183 0.00836 3.11353 D69 -0.04314 0.00001 0.00762 0.00106 0.00868 -0.03445 D70 0.00247 0.00000 0.00041 -0.00045 -0.00004 0.00243 D71 -3.10984 -0.00005 -0.00174 0.00047 -0.00126 -3.11110 D72 -0.00543 0.00000 0.00073 0.00003 0.00076 -0.00468 D73 3.12891 -0.00000 -0.00217 0.00169 -0.00045 3.12846 D74 0.88648 0.00021 0.00074 0.00084 0.00159 0.88807 D75 2.94657 0.00023 0.00068 0.00072 0.00139 2.94796 D76 -1.17947 0.00020 0.00102 0.00050 0.00153 -1.17795 D77 2.98426 0.00006 0.00268 0.00064 0.00332 2.98758 D78 -1.23883 0.00008 0.00261 0.00052 0.00312 -1.23571 D79 0.91831 0.00004 0.00296 0.00030 0.00326 0.92157 D80 -1.16884 0.00009 0.00146 0.00115 0.00261 -1.16623 D81 0.89125 0.00011 0.00139 0.00103 0.00242 0.89367 D82 3.04839 0.00008 0.00174 0.00082 0.00255 3.05095 D83 0.60573 -0.00012 0.00176 -0.00234 -0.00058 0.60515 D84 2.70162 -0.00015 0.00093 -0.00221 -0.00128 2.70034 D85 -1.45323 -0.00016 0.00140 -0.00267 -0.00127 -1.45450 D86 2.69340 0.00020 0.00214 -0.00170 0.00043 2.69383 D87 -1.49389 0.00017 0.00131 -0.00158 -0.00027 -1.49416 D88 0.63444 0.00015 0.00178 -0.00203 -0.00025 0.63418 D89 -1.46009 0.00006 0.00205 -0.00186 0.00018 -1.45990 D90 0.63581 0.00004 0.00122 -0.00174 -0.00052 0.63529 D91 2.76414 0.00002 0.00169 -0.00219 -0.00050 2.76363 D92 -1.52164 -0.00005 0.00246 -0.00041 0.00206 -1.51958 D93 0.46413 -0.00008 0.00196 -0.00029 0.00167 0.46580 D94 2.56593 -0.00002 0.00218 0.00009 0.00227 2.56820 D95 2.65709 0.00001 0.00297 -0.00039 0.00258 2.65966 D96 -1.64033 -0.00002 0.00246 -0.00028 0.00219 -1.63814 D97 0.46147 0.00004 0.00269 0.00010 0.00280 0.46426 D98 0.52007 0.00001 0.00219 0.00003 0.00222 0.52229 D99 2.50584 -0.00002 0.00169 0.00014 0.00183 2.50767 D100 -1.67555 0.00004 0.00191 0.00052 0.00243 -1.67311 D101 1.41655 0.00002 -0.00225 0.00121 -0.00104 1.41551 D102 -0.69584 0.00001 -0.00141 0.00125 -0.00016 -0.69599 D103 -2.82508 0.00001 -0.00160 0.00158 -0.00002 -2.82510 D104 -0.63500 0.00008 -0.00232 0.00155 -0.00077 -0.63577 D105 -2.74738 0.00007 -0.00147 0.00159 0.00011 -2.74727 D106 1.40657 0.00007 -0.00167 0.00192 0.00025 1.40681 D107 -2.72847 -0.00000 -0.00256 0.00123 -0.00133 -2.72980 D108 1.44233 -0.00001 -0.00172 0.00127 -0.00045 1.44189 D109 -0.68691 -0.00001 -0.00191 0.00160 -0.00031 -0.68722 D110 0.00131 -0.00000 -0.00137 0.00070 -0.00067 0.00065 D111 3.11717 0.00004 0.00051 -0.00011 0.00039 3.11756 D112 -3.13339 -0.00008 0.00319 0.00126 0.00448 -3.12891 D113 -0.01754 -0.00003 0.00507 0.00045 0.00554 -0.01200 D114 -0.02891 0.00000 -0.00660 -0.00325 -0.00986 -0.03877 D115 -3.13876 -0.00006 -0.00893 -0.00225 -0.01117 3.13325 D116 3.11967 0.00006 -0.00772 -0.00245 -0.01020 3.10947 D117 0.00982 0.00000 -0.01005 -0.00145 -0.01151 -0.00169 Item Value Threshold Converged? Maximum Force 0.000764 0.002500 YES RMS Force 0.000171 0.001667 YES Maximum Displacement 0.129051 0.010000 NO RMS Displacement 0.033420 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.866173 0.000000 3 P 2.760433 5.255355 0.000000 4 O 1.595123 1.667601 4.089414 0.000000 5 O 1.628332 3.767468 1.660896 2.554564 0.000000 6 O 3.969397 1.596530 6.515428 2.475240 4.946026 7 O 1.582012 3.989722 3.258646 2.480208 2.559072 8 O 3.135350 1.601987 5.613945 2.557996 4.421349 9 O 3.294054 5.371822 1.585859 4.624701 2.556894 10 O 4.062125 6.209274 1.587649 5.100754 2.559965 11 O 8.401993 6.170766 10.526234 6.811664 8.867868 12 O 6.261238 4.333056 8.758180 4.745588 7.160138 13 O 1.496777 3.117070 3.157521 2.587336 2.560139 14 O 3.586532 1.471083 5.373210 2.631973 3.935765 15 O 3.065844 5.892730 1.486242 4.514357 2.552419 16 O 9.544903 8.333623 12.227558 8.747398 11.081511 17 N 5.125530 4.193999 7.792365 4.550586 6.710557 18 N 7.926142 6.057671 10.586150 6.561111 9.073669 19 N 6.101131 4.440133 8.856005 4.972193 7.479715 20 N 7.332678 6.179880 10.020407 6.600699 8.892169 21 N 9.525602 7.868599 12.239093 8.335121 10.835035 22 C 5.296130 2.644452 7.690296 3.772814 6.081171 23 C 7.638088 5.600043 10.174970 6.139321 8.581607 24 C 6.107478 3.832464 8.444043 4.516024 6.793766 25 C 7.588384 5.130969 9.875280 5.999761 8.219796 26 C 8.201317 5.775012 10.691539 6.653452 9.063368 27 C 6.175981 4.900699 8.904350 5.349400 7.701107 28 C 7.337375 5.617006 10.069841 6.126191 8.649484 29 C 8.471935 7.160282 11.186647 7.596816 9.979787 30 C 8.420039 6.851152 11.157177 7.325320 9.810538 31 C 9.233913 7.435441 11.900327 7.911739 10.413120 32 H 2.125743 4.836542 2.792173 3.327750 2.622808 33 H 2.692242 2.156739 4.948758 2.659872 3.972526 34 H 4.518757 6.778425 2.146002 5.517168 3.058509 35 H 2.864086 4.776485 2.138084 4.187807 2.625005 36 H 8.223741 6.080725 10.162544 6.659107 8.516931 37 H 4.512621 3.291191 7.192792 3.866149 6.049689 38 H 5.588202 4.928000 8.127377 5.252635 7.205568 39 H 5.294304 3.614722 8.027208 4.061877 6.593131 40 H 5.390874 2.682218 7.533107 3.930496 5.935723 41 H 5.895274 3.158944 8.387822 4.470816 6.835469 42 H 8.253599 6.395446 10.690712 6.756965 9.097403 43 H 5.868815 3.907335 7.988575 4.291670 6.332398 44 H 7.795409 5.150881 9.999640 6.241540 8.361802 45 H 9.277471 6.848529 11.742087 7.721109 10.105141 46 H 8.107585 5.556134 10.670297 6.620776 9.079133 47 H 10.003319 8.161021 12.614957 8.622359 11.090757 6 7 8 9 10 6 O 0.000000 7 O 4.654605 0.000000 8 O 2.491588 4.128954 0.000000 9 O 6.839730 4.188923 5.464688 0.000000 10 O 7.435008 4.574846 6.830588 2.454203 0.000000 11 O 4.864406 8.864824 7.256166 11.078980 10.964450 12 O 2.753730 6.448444 5.065439 9.350230 9.562555 13 O 4.459022 2.652248 2.732770 2.952161 4.583421 14 O 2.620391 4.962762 2.648084 5.295644 6.038458 15 O 6.973676 2.813635 6.066406 2.659061 2.631200 16 O 7.282640 9.251318 7.625094 12.509724 13.576639 17 N 3.770171 5.148926 3.199125 7.929530 9.183924 18 N 4.507715 7.921180 6.279086 11.105198 11.562179 19 N 3.217645 6.155416 4.180982 9.200347 10.034263 20 N 5.319250 7.166735 5.366453 10.236025 11.388073 21 N 6.430266 9.340541 7.739379 12.715932 13.351784 22 C 1.452938 6.064924 3.551783 7.946188 8.455909 23 C 4.006464 7.784360 6.171482 10.733206 10.990538 24 C 2.419347 6.610616 4.849689 8.930133 9.104385 25 C 3.794841 8.152568 6.059945 10.287134 10.461937 26 C 4.288568 8.611961 6.376587 11.087342 11.440215 27 C 4.038413 6.130192 4.190328 9.140112 10.225370 28 C 4.219628 7.299163 5.512430 10.494239 11.187827 29 C 6.071035 8.250250 6.538778 11.488762 12.497414 30 C 5.532866 8.261466 6.548807 11.559173 12.346523 31 C 5.898003 9.127080 7.565865 12.438734 12.896709 32 H 5.609898 0.989237 4.934357 3.849870 4.112250 33 H 3.339536 3.774666 0.989796 4.656902 6.246461 34 H 7.878061 4.737665 7.456213 3.295079 0.972661 35 H 6.271035 3.892045 4.657004 0.983325 3.303464 36 H 4.942067 8.759171 7.319441 10.732216 10.474765 37 H 3.055771 4.822211 2.223067 7.240314 8.539581 38 H 4.697366 5.562859 3.708991 8.152965 9.591497 39 H 2.314231 5.406269 3.626206 8.440308 9.141132 40 H 2.090186 6.373349 3.796199 7.693436 8.151860 41 H 2.058869 6.663006 3.607701 8.509224 9.255479 42 H 4.815316 8.285838 7.088155 11.369523 11.421727 43 H 2.722674 6.343933 5.175626 8.603652 8.502656 44 H 4.035760 8.548226 6.061211 10.264498 10.543941 45 H 5.373577 9.663741 7.452480 12.152592 12.448806 46 H 4.160012 8.602001 5.924727 10.926883 11.512629 47 H 6.584011 9.899097 8.433489 13.207976 13.528297 11 12 13 14 15 11 O 0.000000 12 O 3.099848 0.000000 13 O 9.179534 7.003186 0.000000 14 O 6.287603 5.144407 3.714758 0.000000 15 O 11.071409 9.012570 3.552913 6.327264 0.000000 16 O 8.881750 6.446112 9.583463 9.587335 11.948230 17 N 7.675409 4.789655 4.985194 5.548789 7.686881 18 N 4.351207 2.339491 8.464617 7.022944 10.665312 19 N 5.697889 2.859497 6.373209 5.661982 8.885798 20 N 7.961779 5.193340 7.298916 7.476402 9.818864 21 N 6.396412 4.562377 9.917145 8.949801 12.146962 22 C 3.743428 2.432289 5.726745 3.035720 8.279471 23 C 2.926451 1.429003 8.300798 6.353178 10.403594 24 C 2.461731 1.434837 6.804915 4.262351 8.929740 25 C 1.419470 2.388246 8.198216 5.322662 10.432610 26 C 2.368206 2.357037 8.720509 6.236402 11.104781 27 C 7.081906 4.221862 6.212726 6.211216 8.803965 28 C 5.399664 2.865354 7.709770 6.743588 10.072467 29 C 7.826310 5.287277 8.567627 8.410129 10.980001 30 C 6.517542 4.184219 8.704806 8.016189 11.051662 31 C 5.176042 3.659143 9.755039 8.406840 11.905675 32 H 9.768735 7.410641 2.992559 5.675868 1.981582 33 H 8.147355 5.949111 1.899291 2.987390 5.391435 34 H 11.221791 9.817195 5.227082 6.704305 2.699179 35 H 10.715690 8.857730 2.146690 4.814256 2.987908 36 H 0.970243 3.585517 9.053566 6.022866 10.789007 37 H 7.304047 4.584554 4.297500 4.591767 7.259815 38 H 8.655409 5.787828 5.237599 6.237708 7.940784 39 H 5.228541 2.267145 5.710961 4.854361 8.117551 40 H 3.951464 3.375312 5.771976 2.499350 8.302609 41 H 4.117469 2.767623 6.106509 3.602666 8.944177 42 H 2.815396 2.072359 9.050711 7.111907 10.876613 43 H 2.568124 2.053406 6.750597 4.205001 8.503970 44 H 2.087319 3.298448 8.267297 5.085156 10.686777 45 H 2.500735 3.299691 9.810855 7.242143 12.158908 46 H 3.313480 2.801298 8.443821 6.039215 11.099272 47 H 4.999776 4.100976 10.605509 9.039417 12.650460 16 17 18 19 20 16 O 0.000000 17 N 4.616947 0.000000 18 N 4.599902 4.801461 0.000000 19 N 4.087227 2.328848 2.488979 0.000000 20 N 2.300041 2.320101 4.092036 2.393138 0.000000 21 N 3.060607 5.454400 2.254061 3.578400 3.765425 22 C 7.540547 4.691516 4.196526 3.574784 5.824501 23 C 6.018764 5.438875 1.451225 3.183708 5.246430 24 C 7.577387 5.423372 3.517079 3.779891 6.165333 25 C 7.973578 6.500723 3.687495 4.615491 6.879477 26 C 6.741148 6.084816 2.523696 3.942337 5.967282 27 C 3.477341 1.379761 3.666929 1.394998 1.295342 28 C 3.598397 3.563696 1.374848 1.377336 2.732978 29 C 1.219022 3.640413 3.608253 2.869067 1.418368 30 C 2.384782 4.095401 2.215367 2.425699 2.421398 31 C 4.269404 5.740370 1.396712 3.551179 4.495900 32 H 10.069545 5.991538 8.884614 7.113281 8.004771 33 H 8.255450 3.688333 7.184651 5.009161 5.962371 34 H 13.881553 9.607550 11.819309 10.387191 11.747918 35 H 11.713580 7.111438 10.498479 8.489578 9.427700 36 H 9.675262 8.094963 5.165306 6.274194 8.607629 37 H 5.451502 1.014102 4.993398 2.543828 3.166509 38 H 4.611826 1.012212 5.627877 3.205772 2.420578 39 H 5.055992 2.525221 2.782818 1.013906 3.270648 40 H 8.576235 5.536218 5.219406 4.634267 6.820282 41 H 6.918784 4.363331 3.922487 3.197551 5.273527 42 H 6.595843 6.333743 2.062811 4.092644 6.043989 43 H 8.431761 6.048409 4.329167 4.579994 6.968259 44 H 8.538046 6.860056 4.524198 5.168822 7.363995 45 H 7.150451 7.045823 3.033685 4.840635 6.684906 46 H 6.249341 5.559465 2.644837 3.555715 5.407621 47 H 5.190007 6.781295 2.159871 4.543420 5.574802 21 22 23 24 25 21 N 0.000000 22 C 6.257703 0.000000 23 C 3.633362 3.405853 0.000000 24 C 5.752352 1.523919 2.353716 0.000000 25 C 5.794093 2.539638 2.379164 1.548457 0.000000 26 C 4.414563 3.219599 1.535870 2.384236 1.527805 27 C 4.087287 4.642048 4.549698 5.083501 5.956513 28 C 2.261017 4.236645 2.559661 4.011355 4.492820 29 C 2.589371 6.340672 4.973479 6.397742 6.876014 30 C 1.384508 5.572995 3.638544 5.354958 5.683047 31 C 1.303514 5.549440 2.527826 4.807690 4.717791 32 H 10.261747 7.006847 8.750314 7.552780 9.094512 33 H 8.580266 4.464013 7.101501 5.737492 6.990363 34 H 13.596842 8.918730 11.243185 9.433383 10.811711 35 H 12.036507 7.404060 10.205574 8.478509 9.828593 36 H 7.279642 3.859030 3.718297 2.687002 1.961404 37 H 5.974791 4.013486 5.383476 4.960176 6.075258 38 H 5.987976 5.620770 6.371714 6.416383 7.455675 39 H 4.321408 2.856332 3.030802 3.080593 4.175737 40 H 7.294728 1.093636 4.306640 2.166382 2.878955 41 H 5.780439 1.094373 3.384554 2.177180 2.735530 42 H 3.938806 4.243790 1.096161 2.944380 2.820199 43 H 6.579154 2.152545 3.102361 1.096708 2.199470 44 H 6.530172 2.609101 3.350973 2.209544 1.099938 45 H 4.569085 4.259531 2.205626 3.347321 2.182017 46 H 4.284628 3.107464 2.167995 2.799294 2.178026 47 H 2.130281 6.091246 2.798745 5.147521 4.816499 26 27 28 29 30 26 C 0.000000 27 C 5.261775 0.000000 28 C 3.454456 2.333800 0.000000 29 C 5.729171 2.378426 2.464032 0.000000 30 C 4.455613 2.720586 1.378193 1.468885 0.000000 31 C 3.361913 4.455632 2.194049 3.579767 2.135602 32 H 9.588271 7.019934 8.253327 9.109880 9.178359 33 H 7.352706 4.852917 6.367840 7.218883 7.348322 34 H 11.785406 10.603367 11.488473 12.813052 12.633816 35 H 10.539169 8.355604 9.814371 10.710485 10.841516 36 H 3.224987 7.639880 6.131382 8.581822 7.318811 37 H 5.857930 2.063507 3.898693 4.413386 4.664698 38 H 6.984612 1.990514 4.318992 3.837752 4.604437 39 H 3.829517 2.099875 2.076086 3.840659 3.307373 40 H 3.883565 5.625821 5.314085 7.384411 6.637252 41 H 2.979220 4.187765 3.822527 5.758143 5.056687 42 H 2.178974 5.423875 3.335870 5.633618 4.231213 43 H 3.291403 5.840765 4.862830 7.245875 6.210300 44 H 2.199659 6.421021 5.181268 7.447954 6.348626 45 H 1.091915 6.120901 4.131688 6.252891 4.908352 46 H 1.094698 4.743606 3.195666 5.248164 4.131302 47 H 3.484370 5.520151 3.223289 4.608752 3.193387 31 32 33 34 35 31 C 0.000000 32 H 10.071161 0.000000 33 H 8.458344 4.444874 0.000000 34 H 13.124245 4.183697 6.912488 0.000000 35 H 11.818797 3.710272 3.791758 4.118825 0.000000 36 H 6.071974 9.620769 8.154976 10.721938 10.439453 37 H 6.086073 5.692809 2.808937 9.029194 6.411400 38 H 6.442152 6.309677 4.009146 10.035120 7.290117 39 H 4.047587 6.384978 4.467923 9.481042 7.784477 40 H 6.545021 7.255736 4.608987 8.669256 7.208650 41 H 5.195674 7.619467 4.581318 9.766610 7.873654 42 H 2.694968 9.220688 7.988121 11.595611 10.906098 43 H 5.586828 7.231064 5.961205 8.765351 8.263235 44 H 5.535152 9.476747 6.979165 10.972047 9.793125 45 H 3.453468 10.636671 8.432009 12.775939 11.615879 46 H 3.487008 9.587897 6.914386 11.929535 10.303683 47 H 1.082611 10.838571 9.343675 13.723299 12.628914 36 37 38 39 40 36 H 0.000000 37 H 7.638492 0.000000 38 H 9.086243 1.703977 0.000000 39 H 5.684426 2.449700 3.521446 0.000000 40 H 3.837535 4.746546 6.414910 3.910889 0.000000 41 H 4.417152 3.720494 5.227535 2.757243 1.786055 42 H 3.610249 6.332002 7.267087 3.908975 5.056708 43 H 2.442717 5.556764 7.050359 3.755088 2.450364 44 H 2.340792 6.318605 7.770541 4.749680 2.596617 45 H 3.439743 6.875473 7.914044 4.832543 4.822224 46 H 4.078310 5.311319 6.389336 3.605395 3.795372 47 H 5.924787 7.080885 7.509203 4.928728 7.016147 41 42 43 44 45 41 H 0.000000 42 H 4.376007 0.000000 43 H 3.072685 3.397743 0.000000 44 H 2.663056 3.882164 2.804222 0.000000 45 H 3.995301 2.434233 4.125631 2.709821 0.000000 46 H 2.506268 3.056121 3.851040 2.445932 1.779597 47 H 5.809579 2.590436 5.842204 5.664176 3.266985 46 47 46 H 0.000000 47 H 3.835115 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.364025 -0.545314 -0.255745 2 15 0 1.224340 0.742297 1.150938 3 15 0 6.080280 -0.212122 -0.617589 4 8 0 2.047419 0.355178 -0.246765 5 8 0 4.580747 0.498075 -0.542787 6 8 0 -0.227617 0.955085 0.522088 7 8 0 3.198828 -1.386730 -1.585215 8 8 0 1.075654 -0.674516 1.883668 9 8 0 6.447878 -0.485891 0.900591 10 8 0 7.057564 0.990597 -0.962572 11 8 0 -3.304847 4.554455 -0.590403 12 8 0 -2.486535 1.583036 -0.922209 13 8 0 3.604126 -1.267398 1.033165 14 8 0 1.809906 1.869721 1.892634 15 8 0 6.012132 -1.344224 -1.578117 16 8 0 -5.519663 -4.024077 0.033184 17 7 0 -1.170390 -2.683909 0.810345 18 7 0 -4.487436 0.374059 -0.832843 19 7 0 -2.702332 -1.064761 0.135772 20 7 0 -3.376301 -3.332069 0.499355 21 7 0 -6.116418 -1.180871 -0.929818 22 6 0 -1.097720 2.001890 1.030170 23 6 0 -3.909350 1.704689 -0.868841 24 6 0 -1.863517 2.610679 -0.138274 25 6 0 -3.004624 3.535767 0.351424 26 6 0 -4.194327 2.577293 0.362519 27 6 0 -2.480903 -2.396089 0.488699 28 6 0 -3.968549 -0.798229 -0.336150 29 6 0 -4.701660 -3.120290 0.040725 30 6 0 -4.969032 -1.744094 -0.397702 31 6 0 -5.803703 0.059884 -1.178590 32 1 0 4.087332 -1.698451 -1.888498 33 1 0 1.958887 -1.112962 1.969458 34 1 0 7.264546 1.023324 -1.912391 35 1 0 5.696872 -0.920948 1.362808 36 1 0 -2.547557 5.157843 -0.652103 37 1 0 -0.626823 -1.975342 1.290834 38 1 0 -1.074436 -3.616502 1.191967 39 1 0 -1.928400 -0.469231 -0.136947 40 1 0 -0.496876 2.763101 1.535725 41 1 0 -1.774282 1.533643 1.751739 42 1 0 -4.271146 2.193253 -1.780969 43 1 0 -1.164786 3.148920 -0.790070 44 1 0 -2.793168 3.960052 1.343963 45 1 0 -5.144340 3.111627 0.297399 46 1 0 -4.195975 1.957927 1.265151 47 1 0 -6.453818 0.808204 -1.613805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2190678 0.0578476 0.0497035 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4059.5352923509 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67127892 A.U. after 12 cycles Convg = 0.3295D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001331736 RMS 0.000170118 Step number 84 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.58D+00 RLast= 1.01D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00123 0.00349 0.00366 0.00479 0.00510 Eigenvalues --- 0.00567 0.00636 0.00747 0.01100 0.01189 Eigenvalues --- 0.01290 0.01670 0.01800 0.01950 0.02124 Eigenvalues --- 0.02324 0.02372 0.02653 0.02898 0.03055 Eigenvalues --- 0.03116 0.03223 0.03515 0.03611 0.04022 Eigenvalues --- 0.04390 0.04534 0.04974 0.05187 0.05395 Eigenvalues --- 0.05560 0.05649 0.05835 0.05978 0.06054 Eigenvalues --- 0.06543 0.06745 0.06860 0.07469 0.07737 Eigenvalues --- 0.08514 0.08699 0.10985 0.11774 0.11939 Eigenvalues --- 0.13643 0.14190 0.14393 0.14472 0.15083 Eigenvalues --- 0.15255 0.15438 0.15651 0.15946 0.15998 Eigenvalues --- 0.16074 0.16231 0.16438 0.16715 0.16882 Eigenvalues --- 0.17444 0.17802 0.18054 0.18501 0.20023 Eigenvalues --- 0.20120 0.20923 0.21139 0.21454 0.22228 Eigenvalues --- 0.23007 0.23267 0.23798 0.24456 0.24664 Eigenvalues --- 0.24875 0.24998 0.25102 0.25521 0.25855 Eigenvalues --- 0.26231 0.27107 0.27651 0.27766 0.28846 Eigenvalues --- 0.33337 0.33908 0.34073 0.34272 0.34318 Eigenvalues --- 0.34387 0.34431 0.34495 0.37370 0.38382 Eigenvalues --- 0.39324 0.40428 0.41798 0.44008 0.44119 Eigenvalues --- 0.45456 0.45960 0.49282 0.51037 0.51208 Eigenvalues --- 0.52330 0.54274 0.55669 0.55942 0.57251 Eigenvalues --- 0.59438 0.61192 0.61493 0.62580 0.63261 Eigenvalues --- 0.64593 0.67292 0.71830 0.75003 0.76918 Eigenvalues --- 0.78745 0.80149 0.80822 0.85813 0.91675 Eigenvalues --- 0.93469 0.95680 0.97956 0.99790 1.00115 Eigenvalues --- 1.01929 1.02235 1.08488 1.19882 1.75112 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.27533 -1.16104 -0.11868 -0.70215 1.72981 DIIS coeff's: -0.09906 -2.37947 1.50378 0.02553 -0.16050 DIIS coeff's: 0.10134 0.08078 -0.09566 Cosine: 0.810 > 0.500 Length: 1.217 GDIIS step was calculated using 13 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.06610025 RMS(Int)= 0.00070399 Iteration 2 RMS(Cart)= 0.00137574 RMS(Int)= 0.00001566 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001566 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01435 0.00133 -0.00034 0.00027 -0.00007 3.01428 R2 3.07710 -0.00022 0.00116 -0.00047 0.00069 3.07779 R3 2.98957 -0.00051 -0.00001 -0.00032 -0.00032 2.98925 R4 2.82850 -0.00003 0.00066 0.00009 0.00076 2.82926 R5 3.15131 0.00018 0.00388 0.00080 0.00468 3.15599 R6 3.01701 -0.00006 -0.00077 -0.00020 -0.00097 3.01604 R7 3.02732 -0.00009 -0.00240 -0.00079 -0.00319 3.02413 R8 2.77994 0.00004 -0.00016 0.00011 -0.00005 2.77990 R9 3.13864 0.00001 0.00237 -0.00037 0.00200 3.14064 R10 2.99684 -0.00000 0.00080 -0.00043 0.00037 2.99721 R11 3.00022 0.00014 0.00131 -0.00027 0.00104 3.00126 R12 2.80859 0.00023 -0.00004 0.00011 0.00007 2.80866 R13 2.74565 -0.00007 -0.00141 -0.00004 -0.00145 2.74421 R14 1.86939 0.00066 0.00030 0.00023 0.00054 1.86992 R15 1.87044 -0.00002 0.00096 0.00027 0.00123 1.87167 R16 1.85822 -0.00016 0.00020 -0.00011 0.00009 1.85830 R17 1.83806 0.00004 0.00015 -0.00004 0.00012 1.83818 R18 2.68241 0.00005 0.00045 0.00007 0.00052 2.68293 R19 1.83349 -0.00002 0.00006 -0.00006 -0.00000 1.83349 R20 2.70043 0.00004 0.00115 -0.00057 0.00058 2.70101 R21 2.71145 0.00015 0.00073 -0.00013 0.00060 2.71205 R22 2.30362 0.00023 0.00036 -0.00001 0.00035 2.30396 R23 2.60737 -0.00050 -0.00211 -0.00001 -0.00212 2.60525 R24 1.91638 -0.00015 0.00011 -0.00015 -0.00003 1.91634 R25 1.91280 -0.00003 0.00030 -0.00020 0.00010 1.91290 R26 2.74242 0.00019 -0.00038 0.00012 -0.00026 2.74215 R27 2.59809 0.00017 0.00027 -0.00005 0.00022 2.59831 R28 2.63940 -0.00007 0.00036 -0.00012 0.00025 2.63965 R29 2.63616 0.00012 0.00222 -0.00026 0.00198 2.63815 R30 2.60279 0.00010 -0.00002 0.00038 0.00038 2.60316 R31 1.91600 0.00000 -0.00017 0.00007 -0.00010 1.91590 R32 2.44784 0.00004 -0.00002 0.00012 0.00011 2.44795 R33 2.68033 -0.00092 -0.00143 -0.00035 -0.00179 2.67853 R34 2.61634 -0.00020 -0.00031 0.00002 -0.00029 2.61605 R35 2.46328 -0.00002 -0.00012 0.00007 -0.00004 2.46324 R36 2.87979 0.00007 0.00021 -0.00021 -0.00000 2.87979 R37 2.06667 -0.00000 -0.00014 -0.00001 -0.00014 2.06653 R38 2.06807 0.00001 -0.00020 0.00008 -0.00013 2.06794 R39 2.90237 0.00002 0.00034 -0.00002 0.00032 2.90269 R40 2.07144 0.00001 -0.00011 0.00008 -0.00003 2.07141 R41 2.92616 -0.00003 -0.00085 0.00022 -0.00063 2.92553 R42 2.07248 -0.00002 0.00015 -0.00014 0.00001 2.07249 R43 2.88713 -0.00014 -0.00016 -0.00033 -0.00048 2.88665 R44 2.07858 -0.00000 -0.00001 -0.00003 -0.00004 2.07854 R45 2.06342 -0.00001 0.00011 -0.00010 0.00001 2.06343 R46 2.06868 0.00001 -0.00018 0.00014 -0.00004 2.06864 R47 2.60441 0.00011 -0.00011 0.00009 -0.00002 2.60439 R48 2.77579 0.00021 -0.00004 0.00025 0.00018 2.77597 R49 2.04584 -0.00002 -0.00005 -0.00001 -0.00006 2.04578 A1 1.82969 -0.00007 -0.00035 -0.00005 -0.00040 1.82929 A2 1.79137 -0.00007 0.00254 -0.00059 0.00195 1.79332 A3 1.98220 -0.00003 -0.00038 0.00058 0.00020 1.98241 A4 1.84491 0.00009 0.00016 -0.00050 -0.00034 1.84457 A5 1.91884 0.00003 -0.00117 0.00084 -0.00032 1.91852 A6 2.07582 0.00003 -0.00061 -0.00038 -0.00099 2.07482 A7 1.72104 0.00017 0.00513 -0.00063 0.00450 1.72554 A8 1.79657 0.00006 0.00052 -0.00026 0.00027 1.79684 A9 1.98671 -0.00018 -0.00394 -0.00027 -0.00421 1.98250 A10 1.78608 -0.00000 -0.00319 0.00095 -0.00225 1.78383 A11 2.04705 -0.00003 -0.00102 -0.00051 -0.00152 2.04553 A12 2.07618 0.00002 0.00305 0.00060 0.00365 2.07983 A13 1.81314 -0.00010 0.00067 -0.00036 0.00031 1.81345 A14 1.81482 0.00001 -0.00053 0.00009 -0.00044 1.81438 A15 1.88959 0.00012 -0.00071 0.00011 -0.00060 1.88899 A16 1.76819 0.00011 0.00021 0.00053 0.00075 1.76893 A17 2.09189 -0.00010 -0.00018 0.00016 -0.00001 2.09188 A18 2.05424 -0.00005 0.00053 -0.00054 -0.00001 2.05423 A19 2.14499 0.00015 0.00305 -0.00017 0.00288 2.14787 A20 1.99168 0.00037 -0.00144 0.00030 -0.00114 1.99054 A21 2.09777 -0.00016 0.00362 -0.00003 0.00359 2.10135 A22 1.90864 -0.00005 0.00054 -0.00072 -0.00018 1.90846 A23 1.92686 0.00019 0.00331 -0.00018 0.00313 1.92998 A24 1.92766 -0.00003 -0.00086 0.00050 -0.00036 1.92730 A25 1.94837 0.00001 -0.00033 0.00004 -0.00029 1.94808 A26 1.90013 -0.00002 -0.00028 -0.00011 -0.00039 1.89974 A27 1.92938 -0.00001 -0.00016 -0.00018 -0.00035 1.92903 A28 2.06441 -0.00010 0.00439 -0.00075 0.00361 2.06802 A29 1.94994 0.00000 0.00297 -0.00140 0.00154 1.95148 A30 1.99798 -0.00002 0.00028 -0.00055 -0.00031 1.99767 A31 2.26586 0.00044 -0.00069 0.00028 -0.00041 2.26544 A32 2.18402 -0.00037 -0.00052 -0.00039 -0.00091 2.18311 A33 1.82689 -0.00007 -0.00023 0.00000 -0.00023 1.82666 A34 2.00126 -0.00010 -0.00050 -0.00040 -0.00099 2.00026 A35 2.10301 0.00003 -0.00113 -0.00021 -0.00147 2.10154 A36 2.08968 0.00004 -0.00137 -0.00040 -0.00191 2.08777 A37 2.13574 0.00013 0.00080 0.00002 0.00078 2.13652 A38 1.83563 -0.00002 0.00020 -0.00024 -0.00005 1.83559 A39 1.89720 0.00006 0.00077 0.00102 0.00179 1.89899 A40 1.91146 -0.00019 0.00056 -0.00044 0.00011 1.91158 A41 1.86766 0.00015 -0.00145 -0.00004 -0.00149 1.86617 A42 1.93100 -0.00001 0.00158 -0.00004 0.00154 1.93254 A43 1.94529 -0.00003 -0.00075 -0.00058 -0.00133 1.94396 A44 1.90993 0.00001 -0.00077 0.00008 -0.00069 1.90923 A45 1.89598 0.00033 0.00095 -0.00045 0.00050 1.89648 A46 1.83698 0.00002 0.00013 0.00026 0.00038 1.83737 A47 1.91293 -0.00014 -0.00002 -0.00012 -0.00014 1.91278 A48 2.01212 -0.00025 0.00034 -0.00025 0.00009 2.01221 A49 1.87322 -0.00005 -0.00069 0.00029 -0.00041 1.87281 A50 1.93121 0.00010 -0.00065 0.00025 -0.00040 1.93081 A51 1.92943 0.00003 -0.00049 0.00018 -0.00031 1.92912 A52 1.85530 -0.00009 -0.00041 0.00009 -0.00032 1.85499 A53 1.87909 0.00009 0.00008 -0.00035 -0.00026 1.87882 A54 1.94605 0.00014 0.00045 -0.00019 0.00026 1.94631 A55 1.90878 -0.00010 0.00059 -0.00004 0.00054 1.90932 A56 1.94364 -0.00008 -0.00027 0.00031 0.00004 1.94367 A57 1.95495 -0.00005 -0.00051 0.00063 0.00011 1.95506 A58 1.86538 -0.00009 -0.00038 0.00010 -0.00028 1.86510 A59 1.94181 0.00003 -0.00034 0.00021 -0.00013 1.94168 A60 1.77353 0.00014 0.00033 -0.00043 -0.00011 1.77342 A61 1.95427 -0.00002 0.00039 -0.00011 0.00028 1.95455 A62 1.96616 -0.00000 0.00055 -0.00044 0.00011 1.96626 A63 1.77841 -0.00002 -0.00021 0.00003 -0.00018 1.77823 A64 1.97322 0.00002 -0.00057 -0.00014 -0.00071 1.97251 A65 1.91760 -0.00001 0.00045 0.00041 0.00086 1.91847 A66 1.94988 -0.00005 -0.00002 -0.00004 -0.00006 1.94982 A67 1.94133 0.00007 0.00045 -0.00023 0.00022 1.94155 A68 1.90153 -0.00001 -0.00008 -0.00003 -0.00011 1.90142 A69 1.99196 0.00009 0.00095 0.00005 0.00100 1.99296 A70 2.09891 -0.00010 0.00016 -0.00032 -0.00016 2.09875 A71 2.19192 0.00002 -0.00113 0.00029 -0.00084 2.19109 A72 2.25978 0.00019 -0.00056 -0.00001 -0.00057 2.25921 A73 1.87033 -0.00008 0.00009 -0.00010 -0.00001 1.87032 A74 2.15300 -0.00011 0.00040 0.00011 0.00050 2.15350 A75 2.11569 0.00004 0.00007 0.00018 0.00028 2.11597 A76 2.17807 -0.00014 -0.00049 -0.00012 -0.00058 2.17749 A77 1.98940 0.00010 0.00042 -0.00006 0.00030 1.98971 A78 1.91727 0.00007 0.00001 0.00015 0.00017 1.91744 A79 2.27404 -0.00003 0.00037 -0.00007 0.00033 2.27437 A80 2.09155 -0.00004 -0.00035 -0.00006 -0.00045 2.09110 A81 1.97463 0.00010 -0.00007 0.00018 0.00012 1.97475 A82 2.10592 -0.00003 0.00015 -0.00017 -0.00001 2.10591 A83 2.20260 -0.00007 -0.00009 -0.00001 -0.00010 2.20250 D1 -1.85650 0.00035 -0.00586 0.00048 -0.00538 -1.86188 D2 2.50220 0.00029 -0.00684 0.00126 -0.00558 2.49662 D3 0.23845 0.00032 -0.00773 0.00181 -0.00592 0.23253 D4 -3.13011 -0.00018 -0.00041 -0.00096 -0.00137 -3.13148 D5 -1.24456 -0.00025 0.00232 -0.00182 0.00050 -1.24406 D6 1.01640 -0.00013 0.00090 -0.00209 -0.00120 1.01520 D7 2.74299 -0.00019 -0.00558 -0.00403 -0.00960 2.73339 D8 0.82996 -0.00012 -0.00621 -0.00358 -0.00979 0.82018 D9 -1.33555 -0.00026 -0.00434 -0.00402 -0.00836 -1.34391 D10 -2.67753 0.00019 0.01811 -0.00073 0.01737 -2.66016 D11 -0.84738 0.00025 0.01630 0.00003 0.01633 -0.83105 D12 1.42378 0.00020 0.01794 0.00043 0.01838 1.44216 D13 -2.49221 0.00027 0.06277 0.00838 0.07115 -2.42106 D14 1.95211 0.00016 0.06154 0.00861 0.07016 2.02227 D15 -0.35348 0.00016 0.06102 0.00734 0.06836 -0.28512 D16 0.92653 -0.00023 -0.01881 -0.00426 -0.02307 0.90346 D17 2.70628 -0.00002 -0.01412 -0.00474 -0.01885 2.68743 D18 -1.28885 -0.00005 -0.01611 -0.00410 -0.02021 -1.30906 D19 -1.33822 -0.00002 0.00415 -0.00045 0.00370 -1.33453 D20 3.10105 -0.00011 0.00388 -0.00094 0.00293 3.10398 D21 0.90337 -0.00013 0.00394 -0.00042 0.00353 0.90690 D22 0.84262 0.00003 -0.00388 0.00245 -0.00143 0.84119 D23 2.72152 0.00005 -0.00419 0.00262 -0.00157 2.71995 D24 -1.26821 0.00001 -0.00338 0.00249 -0.00089 -1.26910 D25 -1.71838 -0.00030 0.00309 -0.00762 -0.00453 -1.72291 D26 2.68722 -0.00023 0.00246 -0.00744 -0.00498 2.68224 D27 0.37084 -0.00016 0.00210 -0.00773 -0.00563 0.36521 D28 2.49009 -0.00014 -0.02032 -0.00472 -0.02503 2.46506 D29 0.37853 -0.00005 -0.02306 -0.00503 -0.02809 0.35043 D30 -1.69012 -0.00004 -0.02161 -0.00486 -0.02648 -1.71660 D31 -1.16666 0.00004 0.00060 -0.00017 0.00043 -1.16623 D32 -3.09461 -0.00005 0.00067 -0.00002 0.00065 -3.09396 D33 1.03554 -0.00000 0.00045 0.00034 0.00079 1.03633 D34 -2.48714 0.00009 0.00215 0.00142 0.00357 -2.48357 D35 -0.32299 -0.00001 0.00316 0.00102 0.00418 -0.31880 D36 1.75432 0.00004 0.00245 0.00140 0.00385 1.75818 D37 2.02225 0.00021 -0.00376 -0.00141 -0.00517 2.01708 D38 -0.09238 0.00007 -0.00377 -0.00134 -0.00511 -0.09749 D39 -2.17690 0.00016 -0.00328 -0.00157 -0.00485 -2.18175 D40 0.61682 -0.00003 -0.01521 -0.00028 -0.01550 0.60132 D41 -2.55320 0.00004 -0.01598 0.00055 -0.01545 -2.56864 D42 2.99257 -0.00017 -0.00637 -0.00367 -0.01003 2.98253 D43 -0.17745 -0.00010 -0.00714 -0.00285 -0.00998 -0.18743 D44 0.49766 0.00021 0.01061 0.00163 0.01224 0.50990 D45 -1.55823 0.00010 0.00956 0.00178 0.01134 -1.54689 D46 2.56464 0.00019 0.01071 0.00141 0.01212 2.57676 D47 -2.78454 0.00017 -0.00426 0.00043 -0.00384 -2.78837 D48 1.44276 0.00007 -0.00532 0.00058 -0.00474 1.43802 D49 -0.71756 0.00015 -0.00417 0.00021 -0.00396 -0.72152 D50 -0.13501 0.00003 -0.01727 -0.00047 -0.01771 -0.15272 D51 3.01960 -0.00004 -0.01168 -0.00076 -0.01241 3.00719 D52 3.12533 0.00009 -0.00466 0.00058 -0.00408 3.12125 D53 -0.00324 0.00002 0.00092 0.00029 0.00122 -0.00202 D54 -3.02499 -0.00002 0.01106 0.00113 0.01222 -3.01277 D55 0.12454 -0.00002 0.01108 0.00060 0.01170 0.13624 D56 0.00511 -0.00000 -0.00074 0.00021 -0.00053 0.00458 D57 -3.12855 -0.00001 -0.00071 -0.00033 -0.00105 -3.12959 D58 3.01600 0.00007 -0.00977 -0.00109 -0.01084 3.00516 D59 -0.09540 0.00001 -0.00898 -0.00195 -0.01092 -0.10632 D60 0.31688 0.00015 -0.00168 0.00140 -0.00030 0.31658 D61 -2.79452 0.00008 -0.00089 0.00054 -0.00038 -2.79490 D62 -3.07170 -0.00006 0.01152 0.00151 0.01301 -3.05869 D63 0.05500 0.00002 0.00513 0.00184 0.00694 0.06194 D64 -0.36893 -0.00013 0.00358 -0.00091 0.00267 -0.36626 D65 2.75776 -0.00005 -0.00281 -0.00058 -0.00339 2.75437 D66 -3.02134 -0.00007 0.00197 -0.00024 0.00173 -3.01961 D67 0.08836 0.00000 0.00115 0.00067 0.00183 0.09018 D68 3.11353 0.00002 0.00903 0.00013 0.00916 3.12269 D69 -0.03445 -0.00002 0.00977 0.00077 0.01054 -0.02392 D70 0.00243 0.00002 0.00039 0.00078 0.00117 0.00360 D71 -3.11110 -0.00002 -0.00129 0.00034 -0.00094 -3.11204 D72 -0.00468 -0.00001 0.00022 -0.00061 -0.00038 -0.00506 D73 3.12846 -0.00001 0.00019 -0.00004 0.00017 3.12863 D74 0.88807 0.00029 0.00652 0.00137 0.00790 0.89597 D75 2.94796 0.00029 0.00598 0.00149 0.00747 2.95543 D76 -1.17795 0.00022 0.00636 0.00171 0.00808 -1.16987 D77 2.98758 0.00009 0.00866 0.00146 0.01012 2.99770 D78 -1.23571 0.00009 0.00812 0.00157 0.00969 -1.22602 D79 0.92157 0.00002 0.00850 0.00180 0.01030 0.93187 D80 -1.16623 0.00008 0.00826 0.00113 0.00940 -1.15683 D81 0.89367 0.00008 0.00772 0.00125 0.00896 0.90263 D82 3.05095 0.00001 0.00810 0.00147 0.00957 3.06052 D83 0.60515 -0.00004 -0.00131 -0.00015 -0.00146 0.60369 D84 2.70034 -0.00010 -0.00174 -0.00025 -0.00199 2.69835 D85 -1.45450 -0.00010 -0.00191 -0.00009 -0.00200 -1.45650 D86 2.69383 0.00024 0.00016 -0.00068 -0.00052 2.69331 D87 -1.49416 0.00018 -0.00027 -0.00078 -0.00105 -1.49521 D88 0.63418 0.00018 -0.00044 -0.00062 -0.00105 0.63313 D89 -1.45990 0.00007 -0.00102 -0.00029 -0.00131 -1.46121 D90 0.63529 0.00000 -0.00145 -0.00039 -0.00184 0.63345 D91 2.76363 0.00000 -0.00162 -0.00022 -0.00184 2.76179 D92 -1.51958 -0.00000 0.00343 0.00095 0.00437 -1.51521 D93 0.46580 -0.00006 0.00295 0.00108 0.00404 0.46984 D94 2.56820 0.00001 0.00398 0.00026 0.00424 2.57244 D95 2.65966 -0.00007 0.00403 0.00077 0.00480 2.66447 D96 -1.63814 -0.00013 0.00356 0.00091 0.00447 -1.63367 D97 0.46426 -0.00006 0.00458 0.00009 0.00467 0.46893 D98 0.52229 0.00001 0.00314 0.00075 0.00389 0.52618 D99 2.50767 -0.00004 0.00267 0.00089 0.00356 2.51123 D100 -1.67311 0.00003 0.00369 0.00006 0.00376 -1.66936 D101 1.41551 0.00001 -0.00175 0.00016 -0.00159 1.41392 D102 -0.69599 0.00002 -0.00094 0.00033 -0.00062 -0.69661 D103 -2.82510 0.00001 -0.00114 0.00056 -0.00059 -2.82569 D104 -0.63577 0.00004 -0.00118 -0.00038 -0.00156 -0.63732 D105 -2.74727 0.00005 -0.00037 -0.00022 -0.00058 -2.74785 D106 1.40681 0.00004 -0.00057 0.00001 -0.00056 1.40626 D107 -2.72980 -0.00002 -0.00209 0.00021 -0.00188 -2.73168 D108 1.44189 -0.00001 -0.00128 0.00038 -0.00091 1.44098 D109 -0.68722 -0.00001 -0.00149 0.00061 -0.00088 -0.68810 D110 0.00065 -0.00002 -0.00085 -0.00067 -0.00152 -0.00088 D111 3.11756 0.00001 0.00064 -0.00029 0.00035 3.11791 D112 -3.12891 -0.00009 0.00432 -0.00094 0.00339 -3.12553 D113 -0.01200 -0.00005 0.00581 -0.00055 0.00526 -0.00674 D114 -0.03877 0.00005 -0.01037 0.00034 -0.01003 -0.04881 D115 3.13325 -0.00000 -0.01220 -0.00013 -0.01233 3.12092 D116 3.10947 0.00009 -0.01114 -0.00032 -0.01147 3.09800 D117 -0.00169 0.00005 -0.01297 -0.00079 -0.01377 -0.01546 Item Value Threshold Converged? Maximum Force 0.001332 0.002500 YES RMS Force 0.000170 0.001667 YES Maximum Displacement 0.282297 0.010000 NO RMS Displacement 0.066407 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.870575 0.000000 3 P 2.760613 5.262185 0.000000 4 O 1.595088 1.670076 4.089786 0.000000 5 O 1.628697 3.774208 1.661957 2.554431 0.000000 6 O 3.971663 1.596018 6.523798 2.481548 4.956368 7 O 1.581841 3.992929 3.257606 2.481977 2.558904 8 O 3.132512 1.600300 5.607805 2.558925 4.417194 9 O 3.291990 5.377339 1.586053 4.623178 2.558204 10 O 4.062838 6.216727 1.588200 5.101711 2.560798 11 O 8.336883 6.161728 10.448629 6.750108 8.791369 12 O 6.244351 4.334546 8.746752 4.735362 7.151840 13 O 1.497179 3.121962 3.156255 2.587810 2.560478 14 O 3.596201 1.471057 5.388995 2.630479 3.947363 15 O 3.066811 5.898788 1.486279 4.515040 2.552780 16 O 9.668170 8.353819 12.365260 8.848261 11.203977 17 N 5.260228 4.225416 7.926972 4.668735 6.839723 18 N 7.950903 6.066511 10.613340 6.586120 9.100147 19 N 6.174747 4.457183 8.931718 5.041906 7.553022 20 N 7.458688 6.203512 10.154706 6.706644 9.014998 21 N 9.585295 7.882104 12.304715 8.387789 10.895213 22 C 5.284746 2.646061 7.677012 3.754597 6.063808 23 C 7.631197 5.603426 10.168096 6.135318 8.575622 24 C 6.067493 3.826352 8.404204 4.476189 6.753399 25 C 7.548957 5.126851 9.825130 5.957277 8.166850 26 C 8.191852 5.777859 10.672761 6.639405 9.041062 27 C 6.288420 4.924398 9.019917 5.448865 7.810321 28 C 7.396749 5.631212 10.133049 6.181420 8.709584 29 C 8.582893 7.180060 11.307639 7.690202 10.089456 30 C 8.498395 6.867538 11.241985 7.394110 9.888753 31 C 9.265952 7.445167 11.935317 7.941978 10.446024 32 H 2.125665 4.840212 2.787717 3.327701 2.618351 33 H 2.679805 2.157834 4.934637 2.652544 3.960309 34 H 4.521856 6.788620 2.146350 5.521480 3.061279 35 H 2.860337 4.780090 2.138046 4.184438 2.625300 36 H 8.138861 6.066984 10.062768 6.579822 8.419099 37 H 4.619386 3.312672 7.293196 3.959600 6.146525 38 H 5.744410 4.956896 8.288003 5.379719 7.353889 39 H 5.348330 3.632912 8.085404 4.120965 6.653550 40 H 5.366217 2.680330 7.503594 3.895002 5.899255 41 H 5.913451 3.171375 8.399111 4.477660 6.839975 42 H 8.230944 6.396592 10.669484 6.742065 9.080013 43 H 5.793301 3.890358 7.917475 4.220611 6.262913 44 H 7.759098 5.148200 9.946197 6.197167 8.302387 45 H 9.263763 6.850785 11.716085 7.702818 10.075627 46 H 8.121436 5.564441 10.672741 6.624303 9.074691 47 H 10.018516 8.168212 12.631166 8.638096 11.106356 6 7 8 9 10 6 O 0.000000 7 O 4.654288 0.000000 8 O 2.487623 4.129878 0.000000 9 O 6.844691 4.184934 5.453210 0.000000 10 O 7.448691 4.575886 6.823999 2.455529 0.000000 11 O 4.865124 8.770171 7.278239 11.032358 10.880074 12 O 2.759361 6.417784 5.071875 9.342823 9.559065 13 O 4.457425 2.651666 2.726744 2.947213 4.581844 14 O 2.618716 4.968735 2.649425 5.316374 6.052293 15 O 6.978081 2.812477 6.063510 2.659253 2.631702 16 O 7.285220 9.434992 7.649335 12.605710 13.712454 17 N 3.777513 5.334656 3.213238 8.024411 9.315962 18 N 4.511700 7.952033 6.301604 11.125477 11.591835 19 N 3.221038 6.257140 4.200984 9.252890 10.110698 20 N 5.322838 7.350420 5.389243 10.330182 11.519507 21 N 6.434095 9.425167 7.765897 12.762597 13.418362 22 C 1.452172 6.045451 3.584604 7.944502 8.438225 23 C 4.010638 7.768872 6.192221 10.731201 10.985809 24 C 2.420284 6.551975 4.863865 8.906474 9.065735 25 C 3.795757 8.095003 6.094951 10.260929 10.402307 26 C 4.290717 8.594818 6.419731 11.082717 11.411900 27 C 4.042800 6.289887 4.210374 9.220641 10.339273 28 C 4.223533 7.381608 5.535620 10.538667 11.252350 29 C 6.073925 8.413546 6.562831 11.573049 12.616930 30 C 5.536595 8.373959 6.574467 11.618723 12.431547 31 C 5.901986 9.169438 7.590830 12.464588 12.933491 32 H 5.609959 0.989521 4.936462 3.845434 4.108187 33 H 3.334387 3.763661 0.990446 4.640404 6.232395 34 H 7.895555 4.741339 7.453365 3.295258 0.972722 35 H 6.271372 3.886070 4.643910 0.983372 3.304306 36 H 4.941524 8.638452 7.334641 10.670171 10.367721 37 H 3.052617 4.964095 2.239812 7.311354 8.634811 38 H 4.701180 5.785157 3.720380 8.266503 9.745900 39 H 2.322927 5.475170 3.635795 8.479914 9.205075 40 H 2.089544 6.338027 3.832340 7.683686 8.113541 41 H 2.057058 6.680326 3.668457 8.529497 9.255809 42 H 4.820685 8.246158 7.099760 11.356160 11.406970 43 H 2.720590 6.238120 5.167233 8.555097 8.439489 44 H 4.036518 8.496500 6.111880 10.239926 10.472489 45 H 5.375652 9.640673 7.498491 12.144071 12.410648 46 H 4.162302 8.617591 5.984071 10.939627 11.500475 47 H 6.588033 9.916247 8.458101 13.221339 13.546311 11 12 13 14 15 11 O 0.000000 12 O 3.097209 0.000000 13 O 9.148251 6.990710 0.000000 14 O 6.280999 5.147034 3.731805 0.000000 15 O 10.974789 8.989180 3.554076 6.341181 0.000000 16 O 8.874411 6.450904 9.672925 9.571008 12.126459 17 N 7.677575 4.792408 5.079489 5.554076 7.851367 18 N 4.349803 2.340043 8.484961 7.016128 10.694517 19 N 5.695593 2.862460 6.424214 5.654476 8.977003 20 N 7.958584 5.196850 7.389814 7.466843 9.989737 21 N 6.392315 4.564711 9.962462 8.938555 12.227716 22 C 3.744769 2.432286 5.733428 3.025720 8.262402 23 C 2.924991 1.429311 8.301239 6.348173 10.389561 24 C 2.461766 1.435156 6.784864 4.258400 8.876972 25 C 1.419746 2.387939 8.188904 5.309501 10.372810 26 C 2.367967 2.357759 8.732252 6.220416 11.083443 27 C 7.081085 4.225365 6.291663 6.205599 8.947527 28 C 5.396654 2.868555 7.752762 6.734606 10.148498 29 C 7.820926 5.291397 8.647675 8.396513 11.134577 30 C 6.513177 4.187561 8.762164 8.004755 11.157313 31 C 5.173655 3.660053 9.781352 8.398137 11.945754 32 H 9.664888 7.378375 2.995155 5.682883 1.977963 33 H 8.157364 5.946692 1.886295 2.999586 5.379279 34 H 11.123277 9.814142 5.227228 6.718647 2.698582 35 H 10.679407 8.847295 2.140276 4.835176 2.988181 36 H 0.970243 3.582200 9.007908 6.019035 10.665693 37 H 7.305950 4.582243 4.376713 4.587936 7.383178 38 H 8.655976 5.790689 5.351338 6.236722 8.143691 39 H 5.229015 2.269786 5.743113 4.858197 8.181199 40 H 3.952967 3.376667 5.775050 2.486214 8.268888 41 H 4.120449 2.762113 6.143340 3.587460 8.959260 42 H 2.814045 2.072510 9.036269 7.112427 10.841042 43 H 2.569137 2.053492 6.699441 4.207895 8.410107 44 H 2.087454 3.299341 8.268837 5.064781 10.628348 45 H 2.500463 3.299698 9.821938 7.224919 12.129769 46 H 3.313508 2.803620 8.478143 6.017064 11.107541 47 H 4.998540 4.100806 10.620981 9.031785 12.666215 16 17 18 19 20 16 O 0.000000 17 N 4.615675 0.000000 18 N 4.599920 4.800272 0.000000 19 N 4.087467 2.329546 2.488934 0.000000 20 N 2.299532 2.319062 4.091564 2.393615 0.000000 21 N 3.060607 5.452318 2.254241 3.578695 3.764634 22 C 7.525470 4.693254 4.191679 3.566700 5.815343 23 C 6.017430 5.439801 1.451085 3.183746 5.246019 24 C 7.573034 5.425828 3.516412 3.777903 6.163277 25 C 7.962573 6.505040 3.687041 4.612910 6.875338 26 C 6.727526 6.088582 2.523795 3.939573 5.962193 27 C 3.477351 1.378640 3.667020 1.396048 1.295399 28 C 3.598127 3.562973 1.374966 1.377535 2.732559 29 C 1.219205 3.638654 3.608277 2.869223 1.417419 30 C 2.384670 4.094012 2.215443 2.426194 2.420929 31 C 4.269357 5.738402 1.396843 3.551266 4.495093 32 H 10.269639 6.182978 8.916304 7.217977 8.200562 33 H 8.296132 3.723188 7.204751 5.035616 6.002773 34 H 14.043358 9.759247 11.855398 10.477377 11.902413 35 H 11.795046 7.192426 10.514559 8.533126 9.508206 36 H 9.668861 8.096897 5.163584 6.271663 8.604590 37 H 5.454285 1.014085 4.994497 2.543685 3.169798 38 H 4.612439 1.012264 5.627851 3.206585 2.421606 39 H 5.056623 2.525348 2.780497 1.013853 3.270573 40 H 8.555420 5.537907 5.212987 4.624631 6.807704 41 H 6.886828 4.358915 3.908896 3.177390 5.251521 42 H 6.599422 6.333716 2.062379 4.094067 6.045413 43 H 8.433236 6.048973 4.330102 4.579252 6.968423 44 H 8.522241 6.867698 4.524388 5.166380 7.358972 45 H 7.134809 7.049369 3.033746 4.837946 6.679297 46 H 6.228911 5.565637 2.645548 3.552128 5.400326 47 H 5.189972 6.779091 2.159956 4.543447 5.573884 21 22 23 24 25 21 N 0.000000 22 C 6.248722 0.000000 23 C 3.632466 3.403253 0.000000 24 C 5.750288 1.523919 2.353946 0.000000 25 C 5.788894 2.539586 2.378926 1.548123 0.000000 26 C 4.407757 3.216352 1.536038 2.383676 1.527549 27 C 4.087181 4.636260 4.550447 5.083053 5.955882 28 C 2.261017 4.228102 2.559392 4.009433 4.488986 29 C 2.589516 6.328035 4.972607 6.394329 6.868134 30 C 1.384353 5.562764 3.637747 5.352426 5.677138 31 C 1.303492 5.543372 2.527216 4.806708 4.715562 32 H 10.352161 6.986179 8.732700 7.490939 9.031322 33 H 8.610530 4.492284 7.115388 5.742106 7.017217 34 H 13.676930 8.898798 11.238631 9.389593 10.742887 35 H 12.075632 7.406398 10.203102 8.457967 9.811939 36 H 7.275975 3.861590 3.716639 2.686635 1.961388 37 H 5.977627 4.014697 5.384586 4.959074 6.081498 38 H 5.987889 5.618319 6.372706 6.416829 7.457325 39 H 4.319769 2.856145 3.030780 3.082343 4.177842 40 H 7.282121 1.093561 4.303130 2.167432 2.875525 41 H 5.759296 1.094305 3.375759 2.176181 2.738150 42 H 3.940014 4.243253 1.096143 2.946268 2.820406 43 H 6.580929 2.152945 3.104269 1.096714 2.199207 44 H 6.523316 2.610552 3.351168 2.209433 1.099918 45 H 4.560991 4.256687 2.205285 3.346868 2.181752 46 H 4.275033 3.102956 2.168757 2.798606 2.177941 47 H 2.130181 6.087037 2.798352 5.147357 4.816110 26 27 28 29 30 26 C 0.000000 27 C 5.260859 0.000000 28 C 3.449547 2.334109 0.000000 29 C 5.719386 2.378142 2.463788 0.000000 30 C 4.447954 2.720839 1.378181 1.468983 0.000000 31 C 3.359181 4.455474 2.194051 3.579776 2.135422 32 H 9.567929 7.186311 8.339392 9.285343 9.297984 33 H 7.391280 4.887677 6.394527 7.256882 7.381139 34 H 11.753009 10.736546 11.565433 12.955026 12.735251 35 H 10.541391 8.423869 9.851137 10.781941 10.891650 36 H 3.224592 7.638853 6.128467 8.576990 7.314859 37 H 5.866877 2.064635 3.900082 4.415855 4.667537 38 H 6.986191 1.990568 4.319330 3.837900 4.604855 39 H 3.830863 2.099933 2.075107 3.840544 3.306541 40 H 3.875580 5.617970 5.303218 7.367269 6.623409 41 H 2.974242 4.171190 3.801275 5.730166 5.032720 42 H 2.178821 5.425395 3.337629 5.636353 4.233109 43 H 3.291875 5.840878 4.863623 7.246811 6.211513 44 H 2.199492 6.421034 5.176788 7.437116 6.340926 45 H 1.091922 6.119847 4.126645 6.242002 4.899813 46 H 1.094676 4.742431 3.188675 5.233460 4.120110 47 H 3.484350 5.519880 3.223294 4.608747 3.193159 31 32 33 34 35 31 C 0.000000 32 H 10.115510 0.000000 33 H 8.482233 4.436162 0.000000 34 H 13.168982 4.180712 6.900559 0.000000 35 H 11.840025 3.705967 3.774556 4.119027 0.000000 36 H 6.069650 9.488606 8.156068 10.596812 10.389665 37 H 6.088110 5.837789 2.846908 9.138853 6.473612 38 H 6.441879 6.544583 4.048452 10.213246 7.388379 39 H 4.045327 6.454705 4.479290 9.555768 7.814490 40 H 6.536430 7.218018 4.641895 8.625470 7.207004 41 H 5.180063 7.636721 4.641440 9.766126 7.899978 42 H 2.694772 9.177095 7.989665 11.579041 10.891582 43 H 5.588618 7.120550 5.938764 8.693663 8.217035 44 H 5.532577 9.418955 7.024190 10.889521 9.782944 45 H 3.450128 10.609371 8.473622 12.731774 11.616152 46 H 3.483574 9.602273 6.973536 11.915852 10.324278 47 H 1.082581 10.855672 9.364597 13.745803 12.639667 36 37 38 39 40 36 H 0.000000 37 H 7.638428 0.000000 38 H 9.086431 1.703835 0.000000 39 H 5.684747 2.444799 3.521715 0.000000 40 H 3.842337 4.747854 6.411118 3.911406 0.000000 41 H 4.422679 3.724399 5.218162 2.747809 1.785500 42 H 3.608990 6.330309 7.268041 3.908954 5.056679 43 H 2.442490 5.549098 7.049624 3.756241 2.455731 44 H 2.340890 6.330927 7.774215 4.753816 2.590929 45 H 3.439466 6.885491 7.915640 4.833411 4.814311 46 H 4.078226 5.326665 6.392084 3.608124 3.783421 47 H 5.923416 7.082762 7.508709 4.926220 7.009812 41 42 43 44 45 41 H 0.000000 42 H 4.369190 0.000000 43 H 3.072543 3.402396 0.000000 44 H 2.672159 3.882225 2.802765 0.000000 45 H 3.991444 2.432881 4.126457 2.709283 0.000000 46 H 2.499905 3.056229 3.850736 2.446211 1.779515 47 H 5.797716 2.588865 5.844435 5.663850 3.266804 46 47 46 H 0.000000 47 H 3.835173 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.385981 -0.544190 -0.292736 2 15 0 1.228714 0.643132 1.182616 3 15 0 6.106840 -0.195924 -0.603569 4 8 0 2.071937 0.357871 -0.230449 5 8 0 4.608050 0.513668 -0.493084 6 8 0 -0.221107 0.882757 0.559820 7 8 0 3.232955 -1.288612 -1.680050 8 8 0 1.086942 -0.819153 1.817110 9 8 0 6.456313 -0.583556 0.894153 10 8 0 7.091876 1.025623 -0.848324 11 8 0 -3.187938 4.576666 -0.545792 12 8 0 -2.450346 1.590034 -0.904530 13 8 0 3.613074 -1.357919 0.943313 14 8 0 1.797374 1.726762 1.998939 15 8 0 6.045006 -1.253220 -1.646320 16 8 0 -5.666142 -3.926336 0.013338 17 7 0 -1.272432 -2.738757 0.781074 18 7 0 -4.484931 0.435567 -0.845618 19 7 0 -2.752512 -1.061960 0.129538 20 7 0 -3.498457 -3.310541 0.471363 21 7 0 -6.161905 -1.066664 -0.958158 22 6 0 -1.074211 1.941398 1.070010 23 6 0 -3.870029 1.749838 -0.861011 24 6 0 -1.806661 2.588461 -0.099244 25 6 0 -2.925799 3.540407 0.388622 26 6 0 -4.141914 2.616093 0.377978 27 6 0 -2.572669 -2.404473 0.467570 28 6 0 -4.007600 -0.753682 -0.347248 29 6 0 -4.816466 -3.051987 0.018507 30 6 0 -5.036924 -1.667274 -0.419530 31 6 0 -5.808044 0.164011 -1.201706 32 1 0 4.125277 -1.572520 -1.999907 33 1 0 1.970117 -1.264864 1.865345 34 1 0 7.312645 1.124733 -1.790464 35 1 0 5.697926 -1.047433 1.314493 36 1 0 -2.413060 5.158562 -0.594087 37 1 0 -0.697108 -2.051260 1.255119 38 1 0 -1.205869 -3.674641 1.161034 39 1 0 -1.959871 -0.489812 -0.139281 40 1 0 -0.464700 2.678315 1.600411 41 1 0 -1.774086 1.476490 1.771109 42 1 0 -4.210731 2.258574 -1.770208 43 1 0 -1.084373 3.113976 -0.735573 44 1 0 -2.712690 3.948787 1.387437 45 1 0 -5.075761 3.177830 0.309600 46 1 0 -4.170133 1.987442 1.273700 47 1 0 -6.431000 0.933610 -1.639454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2211368 0.0572092 0.0494033 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4054.8243686051 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67134486 A.U. after 12 cycles Convg = 0.8184D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000929363 RMS 0.000151825 Step number 85 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.85D+00 RLast= 1.55D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00078 0.00333 0.00369 0.00471 0.00511 Eigenvalues --- 0.00560 0.00721 0.00766 0.00964 0.01201 Eigenvalues --- 0.01289 0.01657 0.01802 0.01934 0.02146 Eigenvalues --- 0.02325 0.02364 0.02646 0.02891 0.03052 Eigenvalues --- 0.03104 0.03198 0.03528 0.03611 0.04021 Eigenvalues --- 0.04380 0.04530 0.04973 0.05154 0.05389 Eigenvalues --- 0.05557 0.05651 0.05700 0.05901 0.06008 Eigenvalues --- 0.06530 0.06579 0.06806 0.07468 0.07692 Eigenvalues --- 0.08496 0.08639 0.10958 0.11783 0.11938 Eigenvalues --- 0.13651 0.14215 0.14382 0.14436 0.15090 Eigenvalues --- 0.15221 0.15442 0.15658 0.15950 0.15998 Eigenvalues --- 0.16074 0.16265 0.16429 0.16728 0.16846 Eigenvalues --- 0.17429 0.17762 0.18081 0.18391 0.19958 Eigenvalues --- 0.20207 0.20978 0.21044 0.21437 0.22112 Eigenvalues --- 0.22962 0.23232 0.23782 0.24463 0.24538 Eigenvalues --- 0.24868 0.25008 0.25067 0.25534 0.25870 Eigenvalues --- 0.26184 0.26961 0.27651 0.27802 0.28795 Eigenvalues --- 0.33343 0.33908 0.34073 0.34272 0.34318 Eigenvalues --- 0.34386 0.34432 0.34495 0.37258 0.38285 Eigenvalues --- 0.38963 0.40388 0.41785 0.42630 0.44049 Eigenvalues --- 0.45494 0.46149 0.49142 0.51072 0.51475 Eigenvalues --- 0.52033 0.53161 0.55184 0.56142 0.56555 Eigenvalues --- 0.59770 0.61197 0.61562 0.62037 0.62866 Eigenvalues --- 0.64502 0.66990 0.71654 0.75573 0.76801 Eigenvalues --- 0.78476 0.80309 0.80430 0.83452 0.91846 Eigenvalues --- 0.94043 0.95566 0.98038 0.99729 1.00089 Eigenvalues --- 1.01689 1.02230 1.05636 1.19893 1.85010 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15721 0.87349 -1.32079 -0.07409 0.45155 DIIS coeff's: 0.36763 -0.06441 -0.39058 Cosine: 0.518 > 0.500 Length: 1.253 GDIIS step was calculated using 8 of the last 59 vectors. Iteration 1 RMS(Cart)= 0.05122972 RMS(Int)= 0.00049225 Iteration 2 RMS(Cart)= 0.00102729 RMS(Int)= 0.00002728 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002728 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01428 0.00093 0.00030 0.00020 0.00050 3.01478 R2 3.07779 -0.00035 0.00097 -0.00073 0.00024 3.07803 R3 2.98925 -0.00036 -0.00065 0.00002 -0.00062 2.98863 R4 2.82926 -0.00019 0.00047 -0.00003 0.00043 2.82969 R5 3.15599 -0.00004 0.00326 0.00032 0.00358 3.15957 R6 3.01604 0.00006 -0.00039 -0.00030 -0.00069 3.01535 R7 3.02413 0.00012 -0.00215 -0.00056 -0.00271 3.02142 R8 2.77990 0.00013 -0.00011 0.00013 0.00002 2.77991 R9 3.14064 -0.00039 0.00097 0.00038 0.00135 3.14199 R10 2.99721 -0.00026 0.00080 -0.00057 0.00023 2.99744 R11 3.00126 -0.00030 0.00107 -0.00042 0.00064 3.00191 R12 2.80866 0.00017 0.00015 -0.00005 0.00010 2.80876 R13 2.74421 0.00034 -0.00089 0.00009 -0.00080 2.74340 R14 1.86992 0.00057 0.00062 0.00017 0.00079 1.87072 R15 1.87167 -0.00011 0.00073 0.00032 0.00105 1.87273 R16 1.85830 -0.00009 -0.00008 -0.00003 -0.00011 1.85820 R17 1.83818 -0.00001 0.00006 -0.00001 0.00005 1.83823 R18 2.68293 -0.00007 0.00049 -0.00024 0.00024 2.68318 R19 1.83349 0.00000 0.00008 -0.00006 0.00002 1.83351 R20 2.70101 -0.00018 0.00052 -0.00022 0.00030 2.70130 R21 2.71205 -0.00006 0.00062 -0.00009 0.00053 2.71258 R22 2.30396 0.00007 0.00046 -0.00008 0.00038 2.30434 R23 2.60525 -0.00002 -0.00143 -0.00020 -0.00164 2.60361 R24 1.91634 -0.00019 0.00012 -0.00017 -0.00006 1.91628 R25 1.91290 -0.00012 0.00035 -0.00029 0.00007 1.91297 R26 2.74215 0.00007 -0.00014 0.00029 0.00015 2.74231 R27 2.59831 -0.00012 0.00022 -0.00008 0.00016 2.59847 R28 2.63965 -0.00013 0.00014 -0.00014 0.00001 2.63966 R29 2.63815 -0.00040 0.00133 -0.00013 0.00123 2.63938 R30 2.60316 0.00009 -0.00006 0.00047 0.00043 2.60360 R31 1.91590 0.00006 -0.00021 0.00021 0.00000 1.91591 R32 2.44795 0.00007 0.00006 0.00011 0.00017 2.44812 R33 2.67853 -0.00042 -0.00201 -0.00019 -0.00223 2.67630 R34 2.61605 0.00001 -0.00045 0.00015 -0.00031 2.61574 R35 2.46324 0.00015 0.00003 0.00010 0.00012 2.46337 R36 2.87979 -0.00000 -0.00003 0.00024 0.00022 2.88001 R37 2.06653 0.00001 -0.00011 -0.00002 -0.00012 2.06641 R38 2.06794 -0.00001 -0.00008 -0.00009 -0.00017 2.06777 R39 2.90269 -0.00003 0.00044 -0.00004 0.00040 2.90309 R40 2.07141 0.00001 -0.00005 0.00001 -0.00004 2.07137 R41 2.92553 0.00011 -0.00077 0.00011 -0.00066 2.92487 R42 2.07249 -0.00000 0.00010 -0.00010 0.00001 2.07249 R43 2.88665 0.00004 -0.00018 0.00006 -0.00012 2.88653 R44 2.07854 -0.00001 -0.00000 -0.00003 -0.00003 2.07851 R45 2.06343 -0.00000 0.00003 -0.00001 0.00002 2.06345 R46 2.06864 0.00001 -0.00006 0.00004 -0.00002 2.06862 R47 2.60439 -0.00014 0.00005 -0.00019 -0.00014 2.60424 R48 2.77597 0.00027 0.00019 0.00033 0.00048 2.77646 R49 2.04578 0.00000 -0.00008 0.00004 -0.00003 2.04575 A1 1.82929 0.00008 -0.00112 0.00091 -0.00020 1.82908 A2 1.79332 -0.00013 0.00255 -0.00107 0.00148 1.79480 A3 1.98241 -0.00010 -0.00002 -0.00024 -0.00026 1.98215 A4 1.84457 0.00010 -0.00028 0.00018 -0.00010 1.84447 A5 1.91852 -0.00001 -0.00085 0.00044 -0.00042 1.91811 A6 2.07482 0.00007 -0.00029 -0.00012 -0.00041 2.07441 A7 1.72554 0.00020 0.00450 -0.00097 0.00355 1.72909 A8 1.79684 0.00010 0.00055 0.00006 0.00062 1.79746 A9 1.98250 -0.00021 -0.00344 -0.00001 -0.00345 1.97905 A10 1.78383 -0.00032 -0.00285 0.00011 -0.00274 1.78109 A11 2.04553 0.00010 -0.00092 -0.00025 -0.00116 2.04437 A12 2.07983 0.00014 0.00264 0.00080 0.00345 2.08327 A13 1.81345 -0.00008 0.00052 -0.00043 0.00009 1.81354 A14 1.81438 0.00003 -0.00009 -0.00007 -0.00016 1.81422 A15 1.88899 0.00014 -0.00035 -0.00007 -0.00042 1.88857 A16 1.76893 0.00004 0.00012 0.00064 0.00076 1.76969 A17 2.09188 -0.00006 -0.00052 0.00056 0.00005 2.09192 A18 2.05423 -0.00007 0.00040 -0.00069 -0.00029 2.05395 A19 2.14787 0.00042 0.00362 0.00019 0.00381 2.15168 A20 1.99054 0.00069 -0.00054 0.00047 -0.00007 1.99047 A21 2.10135 0.00027 0.00218 0.00183 0.00401 2.10536 A22 1.90846 -0.00008 -0.00096 0.00087 -0.00009 1.90837 A23 1.92998 0.00021 0.00352 0.00063 0.00415 1.93413 A24 1.92730 0.00001 -0.00030 0.00019 -0.00011 1.92720 A25 1.94808 0.00000 -0.00017 -0.00026 -0.00043 1.94765 A26 1.89974 0.00004 0.00007 -0.00015 -0.00009 1.89966 A27 1.92903 0.00002 -0.00009 0.00035 0.00024 1.92928 A28 2.06802 -0.00021 0.00262 0.00011 0.00270 2.07072 A29 1.95148 0.00005 0.00182 -0.00017 0.00162 1.95310 A30 1.99767 0.00013 -0.00058 0.00071 0.00010 1.99777 A31 2.26544 -0.00035 -0.00060 0.00033 -0.00031 2.26513 A32 2.18311 0.00031 -0.00037 -0.00019 -0.00061 2.18249 A33 1.82666 0.00004 -0.00019 0.00008 -0.00012 1.82655 A34 2.00026 -0.00003 -0.00013 -0.00057 -0.00083 1.99944 A35 2.10154 0.00006 -0.00052 -0.00048 -0.00125 2.10029 A36 2.08777 -0.00003 -0.00053 -0.00084 -0.00165 2.08613 A37 2.13652 0.00004 0.00085 -0.00009 0.00072 2.13724 A38 1.83559 -0.00001 0.00015 -0.00014 0.00001 1.83560 A39 1.89899 -0.00028 0.00106 -0.00018 0.00087 1.89986 A40 1.91158 0.00007 0.00047 0.00011 0.00057 1.91215 A41 1.86617 0.00014 -0.00107 -0.00072 -0.00179 1.86439 A42 1.93254 0.00013 0.00101 0.00053 0.00154 1.93408 A43 1.94396 -0.00004 -0.00090 -0.00010 -0.00101 1.94296 A44 1.90923 -0.00001 -0.00059 0.00032 -0.00028 1.90895 A45 1.89648 -0.00007 0.00041 0.00007 0.00049 1.89697 A46 1.83737 0.00009 0.00024 0.00058 0.00081 1.83817 A47 1.91278 -0.00004 -0.00035 0.00038 0.00004 1.91282 A48 2.01221 -0.00015 0.00043 -0.00063 -0.00020 2.01201 A49 1.87281 0.00013 -0.00033 -0.00034 -0.00068 1.87213 A50 1.93081 0.00004 -0.00041 0.00000 -0.00040 1.93041 A51 1.92912 -0.00022 -0.00043 0.00022 -0.00020 1.92891 A52 1.85499 -0.00000 -0.00015 -0.00027 -0.00043 1.85456 A53 1.87882 0.00008 0.00018 -0.00062 -0.00044 1.87839 A54 1.94631 0.00019 0.00021 0.00015 0.00037 1.94668 A55 1.90932 0.00001 0.00051 -0.00023 0.00028 1.90960 A56 1.94367 -0.00007 -0.00036 0.00072 0.00037 1.94404 A57 1.95506 -0.00004 -0.00041 0.00025 -0.00017 1.95490 A58 1.86510 0.00005 -0.00017 -0.00016 -0.00032 1.86478 A59 1.94168 -0.00001 -0.00019 -0.00000 -0.00019 1.94149 A60 1.77342 -0.00003 0.00015 0.00015 0.00029 1.77371 A61 1.95455 0.00004 0.00026 -0.00002 0.00024 1.95480 A62 1.96626 -0.00002 0.00038 -0.00021 0.00017 1.96643 A63 1.77823 -0.00002 0.00011 0.00028 0.00038 1.77861 A64 1.97251 0.00003 -0.00055 -0.00013 -0.00068 1.97183 A65 1.91847 -0.00002 0.00055 0.00008 0.00062 1.91909 A66 1.94982 0.00008 -0.00015 0.00022 0.00007 1.94989 A67 1.94155 -0.00006 0.00028 -0.00018 0.00010 1.94165 A68 1.90142 -0.00001 -0.00019 -0.00024 -0.00043 1.90098 A69 1.99296 -0.00008 0.00071 0.00022 0.00091 1.99387 A70 2.09875 0.00002 0.00037 -0.00064 -0.00028 2.09847 A71 2.19109 0.00006 -0.00109 0.00042 -0.00063 2.19045 A72 2.25921 -0.00013 -0.00022 -0.00025 -0.00051 2.25870 A73 1.87032 0.00008 0.00005 -0.00002 0.00001 1.87034 A74 2.15350 0.00005 0.00012 0.00030 0.00045 2.15395 A75 2.11597 0.00005 0.00025 0.00012 0.00041 2.11638 A76 2.17749 -0.00007 -0.00065 -0.00010 -0.00072 2.17677 A77 1.98971 0.00002 0.00040 -0.00003 0.00031 1.99002 A78 1.91744 -0.00004 0.00001 0.00008 0.00010 1.91754 A79 2.27437 0.00018 0.00044 0.00005 0.00050 2.27487 A80 2.09110 -0.00014 -0.00045 -0.00011 -0.00058 2.09052 A81 1.97475 -0.00006 -0.00002 0.00000 -0.00001 1.97474 A82 2.10591 0.00003 0.00010 -0.00008 0.00002 2.10593 A83 2.20250 0.00003 -0.00008 0.00007 -0.00001 2.20248 D1 -1.86188 0.00039 -0.00269 0.00073 -0.00197 -1.86385 D2 2.49662 0.00030 -0.00295 0.00062 -0.00233 2.49429 D3 0.23253 0.00038 -0.00449 0.00173 -0.00275 0.22978 D4 -3.13148 -0.00011 0.00067 -0.00072 -0.00005 -3.13153 D5 -1.24406 -0.00019 0.00295 -0.00149 0.00147 -1.24259 D6 1.01520 -0.00004 0.00184 -0.00122 0.00061 1.01581 D7 2.73339 -0.00001 -0.00761 0.00026 -0.00735 2.72604 D8 0.82018 -0.00008 -0.00726 -0.00040 -0.00766 0.81252 D9 -1.34391 -0.00020 -0.00567 -0.00105 -0.00672 -1.35063 D10 -2.66016 0.00027 0.01880 -0.00049 0.01829 -2.64187 D11 -0.83105 0.00001 0.01718 -0.00063 0.01654 -0.81451 D12 1.44216 0.00012 0.01867 0.00044 0.01912 1.46128 D13 -2.42106 0.00024 0.04423 0.01668 0.06090 -2.36016 D14 2.02227 0.00015 0.04305 0.01685 0.05991 2.08218 D15 -0.28512 0.00017 0.04271 0.01585 0.05856 -0.22657 D16 0.90346 -0.00016 -0.01901 -0.00431 -0.02332 0.88014 D17 2.68743 -0.00001 -0.01488 -0.00529 -0.02016 2.66727 D18 -1.30906 -0.00006 -0.01673 -0.00492 -0.02165 -1.33071 D19 -1.33453 -0.00005 0.00136 -0.00049 0.00087 -1.33365 D20 3.10398 -0.00008 0.00109 -0.00101 0.00008 3.10406 D21 0.90690 -0.00009 0.00085 -0.00012 0.00074 0.90764 D22 0.84119 0.00006 -0.00125 0.00127 0.00003 0.84122 D23 2.71995 0.00009 -0.00115 0.00128 0.00013 2.72008 D24 -1.26910 -0.00002 -0.00088 0.00136 0.00048 -1.26861 D25 -1.72291 -0.00030 0.00221 -0.01129 -0.00907 -1.73198 D26 2.68224 -0.00023 0.00165 -0.01101 -0.00937 2.67287 D27 0.36521 -0.00013 0.00194 -0.01183 -0.00989 0.35532 D28 2.46506 0.00011 -0.01502 -0.01331 -0.02833 2.43673 D29 0.35043 0.00009 -0.01719 -0.01392 -0.03111 0.31932 D30 -1.71660 -0.00001 -0.01612 -0.01395 -0.03007 -1.74667 D31 -1.16623 -0.00002 0.00093 -0.00082 0.00010 -1.16613 D32 -3.09396 0.00001 0.00105 -0.00103 0.00002 -3.09393 D33 1.03633 -0.00000 0.00080 -0.00066 0.00015 1.03648 D34 -2.48357 0.00021 0.00258 0.00395 0.00653 -2.47704 D35 -0.31880 0.00005 0.00346 0.00359 0.00704 -0.31176 D36 1.75818 0.00012 0.00293 0.00411 0.00704 1.76521 D37 2.01708 0.00008 -0.00370 -0.00294 -0.00664 2.01045 D38 -0.09749 -0.00002 -0.00361 -0.00309 -0.00670 -0.10420 D39 -2.18175 0.00002 -0.00322 -0.00347 -0.00668 -2.18844 D40 0.60132 -0.00009 -0.00930 -0.00371 -0.01302 0.58830 D41 -2.56864 -0.00005 -0.00959 -0.00350 -0.01309 -2.58174 D42 2.98253 -0.00007 -0.00511 -0.00264 -0.00774 2.97479 D43 -0.18743 -0.00002 -0.00540 -0.00243 -0.00782 -0.19525 D44 0.50990 0.00008 0.00941 -0.00250 0.00691 0.51681 D45 -1.54689 0.00011 0.00854 -0.00289 0.00566 -1.54123 D46 2.57676 0.00006 0.00904 -0.00219 0.00684 2.58360 D47 -2.78837 0.00008 -0.00264 -0.00036 -0.00299 -2.79137 D48 1.43802 0.00011 -0.00350 -0.00075 -0.00425 1.43377 D49 -0.72152 0.00006 -0.00301 -0.00005 -0.00306 -0.72458 D50 -0.15272 0.00013 -0.01425 0.00353 -0.01071 -0.16343 D51 3.00719 0.00005 -0.00945 0.00173 -0.00771 2.99948 D52 3.12125 0.00010 -0.00405 0.00174 -0.00231 3.11894 D53 -0.00202 0.00002 0.00075 -0.00006 0.00069 -0.00133 D54 -3.01277 -0.00000 0.00895 -0.00158 0.00739 -3.00538 D55 0.13624 0.00001 0.00862 -0.00152 0.00711 0.14335 D56 0.00458 -0.00004 -0.00061 0.00014 -0.00047 0.00411 D57 -3.12959 -0.00002 -0.00094 0.00021 -0.00074 -3.13033 D58 3.00516 0.00012 -0.00628 -0.00082 -0.00706 2.99810 D59 -0.10632 0.00008 -0.00600 -0.00102 -0.00699 -0.11331 D60 0.31658 0.00013 -0.00194 0.00370 0.00171 0.31829 D61 -2.79490 0.00008 -0.00166 0.00350 0.00178 -2.79311 D62 -3.05869 -0.00013 0.00864 -0.00062 0.00800 -3.05069 D63 0.06194 -0.00003 0.00315 0.00144 0.00456 0.06650 D64 -0.36626 -0.00011 0.00439 -0.00500 -0.00059 -0.36685 D65 2.75437 -0.00001 -0.00109 -0.00294 -0.00403 2.75034 D66 -3.01961 -0.00006 0.00132 0.00004 0.00136 -3.01825 D67 0.09018 -0.00001 0.00103 0.00027 0.00130 0.09149 D68 3.12269 -0.00001 0.00570 0.00016 0.00586 3.12854 D69 -0.02392 -0.00008 0.00628 0.00016 0.00645 -0.01747 D70 0.00360 -0.00003 0.00030 0.00012 0.00041 0.00402 D71 -3.11204 -0.00003 -0.00018 -0.00050 -0.00067 -3.11271 D72 -0.00506 0.00004 0.00020 -0.00016 0.00004 -0.00502 D73 3.12863 0.00003 0.00056 -0.00023 0.00033 3.12896 D74 0.89597 0.00004 0.00432 -0.00024 0.00409 0.90005 D75 2.95543 0.00001 0.00400 -0.00033 0.00366 2.95909 D76 -1.16987 0.00006 0.00405 0.00053 0.00458 -1.16529 D77 2.99770 0.00002 0.00619 0.00011 0.00631 3.00401 D78 -1.22602 -0.00000 0.00586 0.00002 0.00588 -1.22014 D79 0.93187 0.00004 0.00591 0.00088 0.00679 0.93866 D80 -1.15683 0.00007 0.00551 0.00081 0.00633 -1.15050 D81 0.90263 0.00004 0.00518 0.00072 0.00590 0.90853 D82 3.06052 0.00009 0.00523 0.00158 0.00682 3.06734 D83 0.60369 -0.00006 -0.00186 -0.00265 -0.00451 0.59918 D84 2.69835 0.00004 -0.00225 -0.00227 -0.00452 2.69383 D85 -1.45650 0.00003 -0.00248 -0.00262 -0.00510 -1.46159 D86 2.69331 -0.00017 -0.00093 -0.00252 -0.00345 2.68987 D87 -1.49521 -0.00008 -0.00132 -0.00214 -0.00346 -1.49867 D88 0.63313 -0.00009 -0.00154 -0.00249 -0.00403 0.62910 D89 -1.46121 -0.00008 -0.00138 -0.00343 -0.00481 -1.46602 D90 0.63345 0.00001 -0.00176 -0.00306 -0.00482 0.62863 D91 2.76179 0.00000 -0.00199 -0.00341 -0.00540 2.75639 D92 -1.51521 -0.00006 0.00266 0.00128 0.00393 -1.51127 D93 0.46984 -0.00003 0.00237 0.00127 0.00365 0.47349 D94 2.57244 -0.00005 0.00303 0.00110 0.00413 2.57657 D95 2.66447 0.00010 0.00315 0.00109 0.00424 2.66871 D96 -1.63367 0.00013 0.00287 0.00108 0.00395 -1.62972 D97 0.46893 0.00010 0.00352 0.00091 0.00444 0.47337 D98 0.52618 -0.00000 0.00260 0.00076 0.00336 0.52954 D99 2.51123 0.00003 0.00232 0.00075 0.00307 2.51430 D100 -1.66936 0.00000 0.00297 0.00058 0.00355 -1.66580 D101 1.41392 0.00005 -0.00086 0.00109 0.00023 1.41415 D102 -0.69661 -0.00001 -0.00020 0.00097 0.00077 -0.69584 D103 -2.82569 -0.00001 -0.00005 0.00125 0.00120 -2.82448 D104 -0.63732 0.00009 -0.00040 0.00081 0.00041 -0.63691 D105 -2.74785 0.00002 0.00026 0.00069 0.00095 -2.74690 D106 1.40626 0.00003 0.00041 0.00097 0.00139 1.40764 D107 -2.73168 0.00007 -0.00098 0.00084 -0.00013 -2.73181 D108 1.44098 0.00001 -0.00031 0.00073 0.00041 1.44139 D109 -0.68810 0.00001 -0.00016 0.00101 0.00085 -0.68725 D110 -0.00088 0.00001 -0.00067 -0.00004 -0.00071 -0.00159 D111 3.11791 0.00001 -0.00024 0.00051 0.00026 3.11817 D112 -3.12553 -0.00007 0.00376 -0.00169 0.00208 -3.12345 D113 -0.00674 -0.00007 0.00420 -0.00115 0.00305 -0.00370 D114 -0.04881 0.00005 -0.00758 0.00096 -0.00663 -0.05543 D115 3.12092 0.00005 -0.00810 0.00028 -0.00781 3.11311 D116 3.09800 0.00013 -0.00819 0.00095 -0.00725 3.09075 D117 -0.01546 0.00012 -0.00871 0.00028 -0.00844 -0.02389 Item Value Threshold Converged? Maximum Force 0.000929 0.002500 YES RMS Force 0.000152 0.001667 YES Maximum Displacement 0.202505 0.010000 NO RMS Displacement 0.051412 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.875444 0.000000 3 P 2.761257 5.268699 0.000000 4 O 1.595352 1.671973 4.090606 0.000000 5 O 1.628824 3.779397 1.662671 2.554539 0.000000 6 O 3.973008 1.595654 6.531203 2.486504 4.965366 7 O 1.581512 3.996692 3.256811 2.483393 2.558648 8 O 3.131054 1.598866 5.602288 2.559959 4.411774 9 O 3.292163 5.384772 1.586176 4.623786 2.558956 10 O 4.063587 6.222922 1.588540 5.102488 2.561477 11 O 8.273156 6.151913 10.376273 6.690694 8.721305 12 O 6.217519 4.332151 8.724611 4.715930 7.133664 13 O 1.497409 3.127871 3.156685 2.588004 2.560396 14 O 3.607509 1.471066 5.405273 2.629157 3.957892 15 O 3.067358 5.904470 1.486333 4.515607 2.553031 16 O 9.743821 8.360197 12.449572 8.909924 11.278217 17 N 5.351303 4.238880 8.016947 4.748186 6.924790 18 N 7.953834 6.068041 10.618283 6.591990 9.106288 19 N 6.216497 4.462174 8.974993 5.081856 7.594694 20 N 7.539273 6.212064 10.240132 6.773996 9.092132 21 N 9.612685 7.885662 12.335801 8.413267 10.924296 22 C 5.274056 2.648398 7.666971 3.737498 6.050036 23 C 7.611340 5.602802 10.148795 6.120073 8.558701 24 C 6.026569 3.818923 8.364944 4.435959 6.714383 25 C 7.509275 5.122932 9.779028 5.915372 8.118932 26 C 8.175175 5.780527 10.650289 6.619650 9.016291 27 C 6.359885 4.932902 9.093008 5.511835 7.878533 28 C 7.425994 5.635167 10.165038 6.209725 8.740324 29 C 8.649878 7.186185 11.380677 7.746544 10.155081 30 C 8.540814 6.872469 11.288497 7.432048 9.931722 31 C 9.273011 7.447050 11.944342 7.951091 10.455732 32 H 2.125606 4.844520 2.784168 3.327943 2.614908 33 H 2.670064 2.159790 4.922479 2.646432 3.947911 34 H 4.525742 6.799026 2.146392 5.527152 3.065958 35 H 2.860206 4.787805 2.138045 4.184927 2.625846 36 H 8.060256 6.053173 9.973701 6.507153 8.333034 37 H 4.693487 3.319453 7.361730 4.022831 6.210657 38 H 5.852658 4.968346 8.397679 5.466788 7.453267 39 H 5.375584 3.639383 8.115961 4.153323 6.686187 40 H 5.347640 2.679781 7.484069 3.865901 5.873237 41 H 5.928631 3.185721 8.411232 4.482194 6.845549 42 H 8.197113 6.394445 10.636881 6.718046 9.053175 43 H 5.721559 3.871516 7.850455 4.153759 6.198424 44 H 7.725943 5.147575 9.902555 6.156559 8.253481 45 H 9.242654 6.853117 11.686693 7.678894 10.044169 46 H 8.127927 5.574793 10.672199 6.622111 9.068296 47 H 10.012625 8.168996 12.625816 8.636465 11.103271 6 7 8 9 10 6 O 0.000000 7 O 4.652464 0.000000 8 O 2.483468 4.134511 0.000000 9 O 6.850895 4.183166 5.443924 0.000000 10 O 7.460714 4.575733 6.817043 2.456648 0.000000 11 O 4.865400 8.674157 7.293401 10.990984 10.803857 12 O 2.762308 6.374018 5.076102 9.328361 9.543898 13 O 4.454709 2.651255 2.721258 2.946682 4.582262 14 O 2.617483 4.975369 2.650847 5.340393 6.065537 15 O 6.980924 2.811164 6.061960 2.659442 2.631816 16 O 7.275625 9.553912 7.665062 12.661717 13.794524 17 N 3.771517 5.469476 3.219015 8.083814 9.402611 18 N 4.508558 7.953118 6.317414 11.130065 11.599472 19 N 3.212759 6.318546 4.214397 9.281644 10.154153 20 N 5.313545 7.474922 5.403370 10.387074 11.601808 21 N 6.428569 9.465423 7.783897 12.784049 13.450684 22 C 1.451747 6.024346 3.611244 7.947570 8.425358 23 C 4.010924 7.734547 6.207927 10.721370 10.969177 24 C 2.420789 6.490557 4.873429 8.884525 9.028446 25 C 3.796179 8.033082 6.122622 10.240169 10.349957 26 C 4.291356 8.563640 6.456586 11.078537 11.382745 27 C 4.034070 6.398116 4.222332 9.268816 10.410227 28 C 4.217462 7.424091 5.551621 10.560484 11.285502 29 C 6.064653 8.517872 6.578224 11.621410 12.688282 30 C 5.529619 8.438027 6.591767 11.650087 12.478266 31 C 5.898457 9.177115 7.608087 12.471879 12.944816 32 H 5.608858 0.989941 4.941582 3.842976 4.103953 33 H 3.329024 3.757884 0.991004 4.627124 6.219512 34 H 7.912966 4.744037 7.451360 3.294306 0.972748 35 H 6.274959 3.883669 4.634654 0.983316 3.305237 36 H 4.941726 8.522980 7.343203 10.616910 10.274606 37 H 3.038991 5.070651 2.248896 7.357435 8.697679 38 H 4.692415 5.949739 3.724095 8.339332 9.848937 39 H 2.320335 5.512221 3.641431 8.499088 9.239879 40 H 2.089537 6.306969 3.859778 7.683752 8.087967 41 H 2.055305 6.690100 3.721635 8.553875 9.259604 42 H 4.823510 8.189930 7.107558 11.335377 11.380933 43 H 2.719347 6.137185 5.155479 8.509413 8.380107 44 H 4.037511 8.443238 6.153195 10.226124 10.415948 45 H 5.376279 9.602483 7.537898 12.136563 12.372574 46 H 4.164339 8.617640 6.037677 10.954622 11.488873 47 H 6.585953 9.903365 8.475218 13.219520 13.543655 11 12 13 14 15 11 O 0.000000 12 O 3.094352 0.000000 13 O 9.115203 6.969624 0.000000 14 O 6.275529 5.146554 3.752764 0.000000 15 O 10.880837 8.953176 3.555385 6.355370 0.000000 16 O 8.870501 6.453919 9.723494 9.549978 12.238882 17 N 7.676894 4.794277 5.137354 5.546003 7.966470 18 N 4.350537 2.340648 8.486576 7.007439 10.695869 19 N 5.692873 2.864203 6.449709 5.641103 9.030275 20 N 7.955724 5.198948 7.443283 7.449727 10.102287 21 N 6.392120 4.566362 9.980484 8.924945 12.265176 22 C 3.745838 2.432437 5.738955 3.020640 8.246258 23 C 2.925398 1.429468 8.290087 6.343198 10.358902 24 C 2.461437 1.435435 6.762180 4.254012 8.823236 25 C 1.419876 2.387492 8.177044 5.301467 10.313291 26 C 2.367731 2.358776 8.736823 6.211557 11.052803 27 C 7.079128 4.227470 6.337162 6.191307 9.041754 28 C 5.395152 2.870723 7.771052 6.721987 10.186644 29 C 7.817947 5.293991 8.691668 8.377637 11.230669 30 C 6.511482 4.189814 8.789798 7.989587 11.215924 31 C 5.174966 3.660837 9.786049 8.387983 11.952798 32 H 9.561095 7.333186 2.997492 5.690949 1.974607 33 H 8.160883 5.940385 1.874987 3.013073 5.369811 34 H 11.036265 9.800390 5.229193 6.733809 2.696686 35 H 10.648316 8.832512 2.139518 4.861885 2.988081 36 H 0.970253 3.579042 8.963869 6.014887 10.551713 37 H 7.303826 4.579758 4.427975 4.573855 7.472063 38 H 8.654047 5.792612 5.424330 6.222977 8.288911 39 H 5.228037 2.271451 5.754436 4.854061 8.214188 40 H 3.955298 3.377889 5.780502 2.479222 8.242901 41 H 4.122441 2.758435 6.176390 3.582832 8.970881 42 H 2.817324 2.072656 9.011496 7.112181 10.790406 43 H 2.569925 2.053416 6.648723 4.204652 8.321198 44 H 2.087421 3.300067 8.270211 5.054291 10.574922 45 H 2.499884 3.299465 9.825634 7.215756 12.090824 46 H 3.313238 2.807669 8.505704 6.006912 11.105962 47 H 5.001698 4.100948 10.617548 9.023666 12.653691 16 17 18 19 20 16 O 0.000000 17 N 4.614343 0.000000 18 N 4.599924 4.799454 0.000000 19 N 4.087560 2.330056 2.488914 0.000000 20 N 2.298911 2.318193 4.091014 2.393892 0.000000 21 N 3.060782 5.450719 2.254291 3.578911 3.763838 22 C 7.507316 4.687165 4.184457 3.554080 5.800902 23 C 6.016633 5.440488 1.451166 3.183758 5.245623 24 C 7.567202 5.423743 3.515170 3.773125 6.158274 25 C 7.953939 6.505712 3.686614 4.609369 6.870534 26 C 6.719050 6.092338 2.523884 3.938792 5.959521 27 C 3.477214 1.377772 3.666966 1.396698 1.295491 28 C 3.597818 3.562457 1.375049 1.377765 2.732044 29 C 1.219406 3.636874 3.608348 2.869202 1.416237 30 C 2.384635 4.092946 2.215462 2.426622 2.420407 31 C 4.269538 5.737009 1.396847 3.551355 4.494365 32 H 10.399697 6.322227 8.917407 7.281628 8.333702 33 H 8.321288 3.742868 7.215048 5.050981 6.027719 34 H 14.145352 9.863202 11.868463 10.532562 12.003341 35 H 11.842088 7.242283 10.517941 8.556889 9.556351 36 H 9.664828 8.094836 5.164015 6.267961 8.600870 37 H 5.456363 1.014054 4.994773 2.543361 3.172383 38 H 4.612881 1.012299 5.628001 3.207294 2.422710 39 H 5.056522 2.525624 2.778884 1.013855 3.270227 40 H 8.532268 5.529485 5.205210 4.610285 6.789429 41 H 6.855925 4.350071 3.893930 3.156631 5.227924 42 H 6.601320 6.333355 2.061934 4.094571 6.045715 43 H 8.431817 6.044162 4.331243 4.574907 6.964650 44 H 8.509056 6.869905 4.523630 5.162341 7.352481 45 H 7.127316 7.054100 3.034824 4.838356 6.678115 46 H 6.214839 5.573133 2.644967 3.552392 5.396674 47 H 5.190214 6.777554 2.159957 4.543485 5.573087 21 22 23 24 25 21 N 0.000000 22 C 6.237067 0.000000 23 C 3.632003 3.400324 0.000000 24 C 5.747654 1.524033 2.354501 0.000000 25 C 5.785204 2.539706 2.379406 1.547773 0.000000 26 C 4.403111 3.214101 1.536248 2.383633 1.527483 27 C 4.087006 4.624363 4.550868 5.078968 5.953300 28 C 2.260905 4.216296 2.559353 4.005920 4.485479 29 C 2.589903 6.311639 4.972160 6.389060 6.861509 30 C 1.384191 5.549204 3.637339 5.348542 5.672290 31 C 1.303558 5.535083 2.526889 4.805569 4.714244 32 H 10.395653 6.964717 8.696216 7.427206 8.964964 33 H 8.627625 4.515456 7.122365 5.742243 7.037196 34 H 13.719659 8.885691 11.222517 9.349636 10.683714 35 H 12.093400 7.414195 10.195085 8.440277 9.800753 36 H 7.275892 3.863944 3.717067 2.686229 1.961453 37 H 5.979293 4.008231 5.384829 4.953655 6.082937 38 H 5.988020 5.608618 6.373495 6.413009 7.455805 39 H 4.318333 2.851568 3.030869 3.081005 4.178413 40 H 7.268158 1.093496 4.300377 2.168591 2.874152 41 H 5.737106 1.094215 3.367473 2.175495 2.739998 42 H 3.940533 4.243730 1.096121 2.950055 2.823229 43 H 6.582414 2.153249 3.106980 1.096716 2.199164 44 H 6.517312 2.612095 3.351676 2.209284 1.099903 45 H 4.557347 4.254950 2.205005 3.346622 2.181754 46 H 4.266215 3.100758 2.169389 2.799461 2.177949 47 H 2.130219 6.081172 2.798137 5.147660 4.816622 26 27 28 29 30 26 C 0.000000 27 C 5.261192 0.000000 28 C 3.447036 2.334231 0.000000 29 C 5.713600 2.377640 2.463534 0.000000 30 C 4.443269 2.720985 1.378107 1.469239 0.000000 31 C 3.356752 4.455300 2.194021 3.580079 2.135348 32 H 9.534002 7.299511 8.384200 9.397972 9.366647 33 H 7.422742 4.908321 6.409776 7.279770 7.400438 34 H 11.720483 10.823683 11.608782 13.043973 12.794906 35 H 10.544982 8.464259 9.869095 10.822469 10.917833 36 H 3.224382 7.635735 6.126542 8.573607 7.312960 37 H 5.874168 2.065434 3.900829 4.417432 4.669405 38 H 6.988307 1.990887 4.319756 3.837877 4.605391 39 H 3.833694 2.099799 2.074352 3.839927 3.305722 40 H 3.870612 5.603178 5.289730 7.346831 6.607081 41 H 2.970447 4.152190 3.779558 5.702153 5.008103 42 H 2.178696 5.425871 3.338423 5.637775 4.233977 43 H 3.292812 5.836496 4.862511 7.244832 6.211025 44 H 2.199540 6.418037 5.172055 7.427290 6.333754 45 H 1.091933 6.121534 4.125457 6.237629 4.896443 46 H 1.094666 4.743968 3.184743 5.223788 4.111949 47 H 3.483087 5.519630 3.223278 4.609077 3.193054 31 32 33 34 35 31 C 0.000000 32 H 10.123644 0.000000 33 H 8.494821 4.431828 0.000000 34 H 13.186533 4.177436 6.890765 0.000000 35 H 11.845837 3.704181 3.761857 4.118659 0.000000 36 H 6.071052 9.363592 8.151574 10.490149 10.347995 37 H 6.089079 5.946862 2.871722 9.215160 6.514187 38 H 6.441928 6.718606 4.072160 10.336644 7.450525 39 H 4.043600 6.492497 4.482738 9.600375 7.828117 40 H 6.527015 7.185869 4.668442 8.597223 7.214788 41 H 5.162909 7.647058 4.694597 9.770081 7.930982 42 H 2.694476 9.116866 7.985538 11.551851 10.871999 43 H 5.591180 7.016041 5.913491 8.629675 8.174801 44 H 5.529961 9.361202 7.061148 10.824448 9.782408 45 H 3.448628 10.567327 8.507700 12.688282 11.618152 46 H 3.478207 9.601389 7.026028 11.902724 10.347890 47 H 1.082562 10.841448 9.374913 13.746539 12.637917 36 37 38 39 40 36 H 0.000000 37 H 7.633475 0.000000 38 H 9.082864 1.703896 0.000000 39 H 5.682904 2.441279 3.522101 0.000000 40 H 3.847462 4.738846 6.397720 3.906666 0.000000 41 H 4.426891 3.722813 5.205066 2.738602 1.785198 42 H 3.612900 6.328150 7.268474 3.908344 5.058909 43 H 2.442488 5.536895 7.043549 3.753264 2.459765 44 H 2.340828 6.336205 7.773059 4.755850 2.588320 45 H 3.438972 6.894528 7.919157 4.836284 4.809885 46 H 4.078068 5.341346 6.396805 3.614634 3.775924 47 H 5.926844 7.083533 7.508613 4.924351 7.003452 41 42 43 44 45 41 H 0.000000 42 H 4.363634 0.000000 43 H 3.072380 3.409914 0.000000 44 H 2.679234 3.884635 2.801574 0.000000 45 H 3.988935 2.430848 4.127270 2.709557 0.000000 46 H 2.496151 3.055783 3.851833 2.446164 1.779240 47 H 5.783995 2.587897 5.848678 5.663330 3.266128 46 47 46 H 0.000000 47 H 3.831008 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.394831 -0.539094 -0.321062 2 15 0 1.228081 0.565788 1.212758 3 15 0 6.119156 -0.183479 -0.596987 4 8 0 2.083809 0.363052 -0.209255 5 8 0 4.621874 0.524318 -0.449858 6 8 0 -0.222241 0.822858 0.599085 7 8 0 3.247536 -1.197098 -1.751627 8 8 0 1.095499 -0.927566 1.768354 9 8 0 6.459290 -0.665624 0.875358 10 8 0 7.110022 1.047271 -0.760997 11 8 0 -3.093181 4.590678 -0.511480 12 8 0 -2.417289 1.594813 -0.889603 13 8 0 3.612920 -1.427852 0.864171 14 8 0 1.783124 1.612992 2.084150 15 8 0 6.058199 -1.173199 -1.704200 16 8 0 -5.762566 -3.853692 -0.008697 17 7 0 -1.343980 -2.774036 0.767582 18 7 0 -4.475169 0.480029 -0.857678 19 7 0 -2.783786 -1.057854 0.126613 20 7 0 -3.581451 -3.291462 0.451334 21 7 0 -6.184484 -0.984057 -0.986225 22 6 0 -1.061822 1.892217 1.108148 23 6 0 -3.834099 1.781918 -0.857690 24 6 0 -1.761890 2.569241 -0.064124 25 6 0 -2.865470 3.541581 0.417816 26 6 0 -4.101651 2.644938 0.384756 27 6 0 -2.634754 -2.407129 0.455268 28 6 0 -4.028859 -0.720482 -0.357338 29 6 0 -4.891274 -3.000604 -0.001979 30 6 0 -5.077664 -1.610622 -0.440011 31 6 0 -5.801206 0.238861 -1.224619 32 1 0 4.141944 -1.458126 -2.086113 33 1 0 1.977921 -1.378420 1.780637 34 1 0 7.342018 1.198258 -1.693531 35 1 0 5.696939 -1.151761 1.261885 36 1 0 -2.305042 5.155527 -0.545719 37 1 0 -0.747580 -2.101597 1.237089 38 1 0 -1.299228 -3.711235 1.147587 39 1 0 -1.977536 -0.503306 -0.138601 40 1 0 -0.447403 2.608766 1.660216 41 1 0 -1.782983 1.431341 1.789930 42 1 0 -4.156623 2.303355 -1.766295 43 1 0 -1.018447 3.084026 -0.684668 44 1 0 -2.655795 3.937601 1.422301 45 1 0 -5.021800 3.227915 0.308718 46 1 0 -4.155788 2.010899 1.275461 47 1 0 -6.403376 1.023063 -1.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2224478 0.0568808 0.0493043 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4052.8746320148 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67139382 A.U. after 12 cycles Convg = 0.7323D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000772838 RMS 0.000179690 Step number 86 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 1.37D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00030 0.00347 0.00354 0.00466 0.00519 Eigenvalues --- 0.00559 0.00742 0.00826 0.00932 0.01229 Eigenvalues --- 0.01301 0.01666 0.01903 0.01911 0.02186 Eigenvalues --- 0.02324 0.02360 0.02643 0.02889 0.03036 Eigenvalues --- 0.03069 0.03178 0.03545 0.03619 0.04030 Eigenvalues --- 0.04367 0.04525 0.04907 0.05104 0.05347 Eigenvalues --- 0.05457 0.05557 0.05654 0.05885 0.06018 Eigenvalues --- 0.06527 0.06565 0.06840 0.07473 0.07738 Eigenvalues --- 0.08480 0.08620 0.10939 0.11791 0.11936 Eigenvalues --- 0.13656 0.14300 0.14336 0.14470 0.15119 Eigenvalues --- 0.15172 0.15450 0.15646 0.15944 0.15998 Eigenvalues --- 0.16078 0.16286 0.16428 0.16770 0.16924 Eigenvalues --- 0.17428 0.17706 0.18025 0.18630 0.20036 Eigenvalues --- 0.20382 0.20995 0.21276 0.21465 0.22166 Eigenvalues --- 0.22811 0.23153 0.23785 0.24201 0.24586 Eigenvalues --- 0.24863 0.24992 0.25030 0.25450 0.25867 Eigenvalues --- 0.26460 0.26881 0.27651 0.27848 0.28856 Eigenvalues --- 0.33296 0.33908 0.34073 0.34272 0.34320 Eigenvalues --- 0.34387 0.34411 0.34494 0.37152 0.37949 Eigenvalues --- 0.38531 0.40382 0.41796 0.42595 0.44045 Eigenvalues --- 0.45266 0.45961 0.49246 0.50869 0.51083 Eigenvalues --- 0.51776 0.54560 0.55190 0.56286 0.57362 Eigenvalues --- 0.59288 0.61188 0.61319 0.62357 0.63454 Eigenvalues --- 0.64736 0.66947 0.71709 0.75444 0.76736 Eigenvalues --- 0.77390 0.79434 0.80685 0.81191 0.92049 Eigenvalues --- 0.94245 0.95795 0.98387 0.99643 1.00549 Eigenvalues --- 1.00854 1.02219 1.05120 1.19964 1.88712 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.350 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.94105 0.46664 0.38367 -0.79137 Cosine: 0.548 > 0.500 Length: 1.098 GDIIS step was calculated using 4 of the last 60 vectors. Iteration 1 RMS(Cart)= 0.07568587 RMS(Int)= 0.00115650 Iteration 2 RMS(Cart)= 0.00250888 RMS(Int)= 0.00002644 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00002642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002642 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01478 0.00039 -0.00237 0.00192 -0.00045 3.01433 R2 3.07803 -0.00038 0.00245 -0.00138 0.00107 3.07910 R3 2.98863 -0.00014 -0.00008 -0.00059 -0.00067 2.98795 R4 2.82969 -0.00029 0.00091 -0.00017 0.00074 2.83043 R5 3.15957 -0.00020 0.00423 0.00082 0.00504 3.16461 R6 3.01535 0.00020 -0.00078 -0.00032 -0.00110 3.01425 R7 3.02142 0.00022 -0.00314 -0.00117 -0.00431 3.01711 R8 2.77991 0.00012 -0.00024 0.00020 -0.00004 2.77987 R9 3.14199 -0.00077 0.00137 0.00074 0.00212 3.14411 R10 2.99744 -0.00038 0.00037 -0.00032 0.00005 2.99749 R11 3.00191 -0.00059 0.00112 -0.00024 0.00088 3.00278 R12 2.80876 0.00018 0.00013 0.00008 0.00021 2.80897 R13 2.74340 0.00054 -0.00193 0.00039 -0.00154 2.74186 R14 1.87072 0.00034 0.00012 0.00080 0.00092 1.87164 R15 1.87273 -0.00021 0.00138 0.00026 0.00163 1.87436 R16 1.85820 -0.00000 0.00038 -0.00032 0.00005 1.85825 R17 1.83823 -0.00002 0.00011 -0.00003 0.00008 1.83831 R18 2.68318 -0.00008 0.00040 -0.00001 0.00039 2.68357 R19 1.83351 0.00000 0.00005 -0.00002 0.00003 1.83354 R20 2.70130 -0.00031 0.00109 -0.00073 0.00036 2.70166 R21 2.71258 -0.00017 0.00053 0.00022 0.00074 2.71332 R22 2.30434 -0.00009 0.00002 0.00037 0.00039 2.30473 R23 2.60361 0.00030 -0.00161 -0.00068 -0.00230 2.60131 R24 1.91628 -0.00023 -0.00006 -0.00014 -0.00020 1.91608 R25 1.91297 -0.00020 0.00014 -0.00019 -0.00005 1.91292 R26 2.74231 0.00004 -0.00071 0.00096 0.00025 2.74256 R27 2.59847 -0.00025 0.00018 -0.00001 0.00019 2.59866 R28 2.63966 -0.00013 0.00047 -0.00038 0.00013 2.63978 R29 2.63938 -0.00068 0.00240 -0.00057 0.00186 2.64124 R30 2.60360 0.00008 0.00011 0.00044 0.00058 2.60418 R31 1.91591 0.00009 -0.00004 0.00007 0.00003 1.91594 R32 2.44812 0.00007 -0.00016 0.00034 0.00019 2.44831 R33 2.67630 0.00013 0.00025 -0.00244 -0.00221 2.67409 R34 2.61574 0.00014 0.00006 -0.00033 -0.00031 2.61543 R35 2.46337 0.00019 -0.00021 0.00032 0.00011 2.46348 R36 2.88001 -0.00002 0.00020 0.00030 0.00049 2.88050 R37 2.06641 0.00002 -0.00004 -0.00012 -0.00016 2.06625 R38 2.06777 -0.00003 -0.00010 -0.00016 -0.00027 2.06750 R39 2.90309 -0.00005 0.00037 0.00023 0.00061 2.90369 R40 2.07137 0.00003 -0.00004 0.00001 -0.00003 2.07134 R41 2.92487 0.00018 -0.00082 -0.00016 -0.00098 2.92389 R42 2.07249 0.00001 0.00013 -0.00010 0.00004 2.07253 R43 2.88653 0.00006 -0.00024 0.00000 -0.00024 2.88629 R44 2.07851 -0.00000 0.00003 -0.00004 -0.00002 2.07850 R45 2.06345 -0.00001 0.00004 -0.00002 0.00002 2.06348 R46 2.06862 0.00003 -0.00007 0.00005 -0.00001 2.06861 R47 2.60424 -0.00022 -0.00016 -0.00006 -0.00024 2.60400 R48 2.77646 0.00024 -0.00056 0.00101 0.00042 2.77688 R49 2.04575 0.00001 -0.00004 -0.00000 -0.00005 2.04570 A1 1.82908 0.00019 -0.00057 0.00055 -0.00002 1.82906 A2 1.79480 -0.00026 0.00284 -0.00091 0.00193 1.79673 A3 1.98215 -0.00001 0.00037 -0.00042 -0.00006 1.98209 A4 1.84447 0.00009 -0.00060 0.00040 -0.00020 1.84427 A5 1.91811 -0.00001 -0.00121 0.00046 -0.00076 1.91735 A6 2.07441 0.00002 -0.00071 -0.00001 -0.00073 2.07368 A7 1.72909 0.00011 0.00301 0.00184 0.00487 1.73396 A8 1.79746 0.00011 0.00046 0.00030 0.00077 1.79824 A9 1.97905 -0.00021 -0.00328 -0.00173 -0.00501 1.97404 A10 1.78109 -0.00041 -0.00172 -0.00216 -0.00388 1.77721 A11 2.04437 0.00017 -0.00117 -0.00065 -0.00180 2.04257 A12 2.08327 0.00020 0.00295 0.00240 0.00536 2.08863 A13 1.81354 -0.00011 0.00045 -0.00041 0.00003 1.81357 A14 1.81422 0.00003 -0.00050 0.00020 -0.00030 1.81392 A15 1.88857 0.00018 -0.00026 -0.00016 -0.00042 1.88815 A16 1.76969 0.00003 0.00088 0.00034 0.00123 1.77092 A17 2.09192 -0.00002 -0.00022 0.00038 0.00015 2.09208 A18 2.05395 -0.00011 -0.00030 -0.00037 -0.00068 2.05327 A19 2.15168 0.00077 0.00471 0.00253 0.00724 2.15893 A20 1.99047 0.00067 -0.00167 0.00101 -0.00066 1.98981 A21 2.10536 0.00050 0.00425 0.00318 0.00744 2.11279 A22 1.90837 -0.00005 -0.00000 -0.00013 -0.00013 1.90823 A23 1.93413 0.00007 0.00324 0.00264 0.00587 1.94000 A24 1.92720 0.00002 -0.00019 0.00006 -0.00013 1.92707 A25 1.94765 -0.00001 -0.00072 -0.00016 -0.00088 1.94677 A26 1.89966 0.00007 -0.00006 0.00003 -0.00003 1.89963 A27 1.92928 0.00003 -0.00038 0.00069 0.00027 1.92955 A28 2.07072 -0.00026 0.00342 0.00082 0.00419 2.07491 A29 1.95310 0.00006 0.00130 0.00096 0.00222 1.95532 A30 1.99777 0.00024 -0.00064 0.00113 0.00043 1.99820 A31 2.26513 -0.00062 -0.00076 0.00055 -0.00041 2.26472 A32 2.18249 0.00056 -0.00079 0.00005 -0.00094 2.18155 A33 1.82655 0.00006 -0.00023 0.00003 -0.00028 1.82627 A34 1.99944 0.00003 -0.00073 -0.00033 -0.00115 1.99828 A35 2.10029 0.00007 -0.00153 -0.00005 -0.00166 2.09864 A36 2.08613 -0.00007 -0.00153 -0.00058 -0.00219 2.08394 A37 2.13724 -0.00007 0.00043 0.00039 0.00071 2.13795 A38 1.83560 -0.00003 0.00004 -0.00008 -0.00006 1.83554 A39 1.89986 -0.00040 0.00087 0.00014 0.00101 1.90087 A40 1.91215 0.00017 0.00070 0.00051 0.00120 1.91335 A41 1.86439 0.00013 -0.00100 -0.00144 -0.00244 1.86195 A42 1.93408 0.00011 0.00119 0.00095 0.00213 1.93621 A43 1.94296 0.00001 -0.00103 -0.00038 -0.00141 1.94154 A44 1.90895 -0.00002 -0.00077 0.00015 -0.00061 1.90834 A45 1.89697 -0.00023 0.00029 0.00038 0.00068 1.89765 A46 1.83817 0.00011 0.00010 0.00090 0.00098 1.83916 A47 1.91282 -0.00001 -0.00035 0.00012 -0.00023 1.91259 A48 2.01201 -0.00010 0.00119 -0.00154 -0.00035 2.01166 A49 1.87213 0.00020 -0.00061 -0.00011 -0.00072 1.87141 A50 1.93041 0.00003 -0.00064 0.00032 -0.00031 1.93010 A51 1.92891 -0.00028 -0.00058 -0.00017 -0.00073 1.92818 A52 1.85456 0.00004 -0.00014 -0.00044 -0.00060 1.85396 A53 1.87839 0.00006 0.00011 -0.00072 -0.00060 1.87778 A54 1.94668 0.00021 0.00039 0.00071 0.00111 1.94778 A55 1.90960 0.00003 0.00034 0.00007 0.00041 1.91001 A56 1.94404 -0.00008 -0.00016 0.00047 0.00031 1.94436 A57 1.95490 -0.00001 -0.00011 -0.00002 -0.00012 1.95477 A58 1.86478 0.00011 -0.00039 -0.00002 -0.00041 1.86437 A59 1.94149 -0.00002 -0.00018 0.00006 -0.00013 1.94136 A60 1.77371 -0.00013 0.00013 0.00002 0.00013 1.77384 A61 1.95480 0.00006 0.00028 0.00006 0.00035 1.95514 A62 1.96643 -0.00002 0.00027 -0.00011 0.00017 1.96660 A63 1.77861 -0.00001 -0.00024 0.00079 0.00054 1.77916 A64 1.97183 0.00004 -0.00068 -0.00026 -0.00094 1.97089 A65 1.91909 -0.00003 0.00097 0.00007 0.00104 1.92013 A66 1.94989 0.00008 -0.00024 0.00007 -0.00017 1.94972 A67 1.94165 -0.00007 0.00038 -0.00016 0.00022 1.94187 A68 1.90098 -0.00001 -0.00015 -0.00044 -0.00059 1.90040 A69 1.99387 -0.00023 0.00064 0.00051 0.00117 1.99504 A70 2.09847 0.00011 0.00012 -0.00054 -0.00040 2.09806 A71 2.19045 0.00013 -0.00078 0.00004 -0.00077 2.18969 A72 2.25870 -0.00028 -0.00060 -0.00010 -0.00072 2.25798 A73 1.87034 0.00016 0.00012 -0.00003 0.00012 1.87045 A74 2.15395 0.00012 0.00042 0.00018 0.00052 2.15447 A75 2.11638 0.00005 -0.00024 0.00061 0.00042 2.11680 A76 2.17677 0.00001 0.00016 -0.00092 -0.00072 2.17606 A77 1.99002 -0.00006 0.00009 0.00031 0.00030 1.99032 A78 1.91754 -0.00010 0.00003 0.00008 0.00013 1.91767 A79 2.27487 0.00024 -0.00009 0.00055 0.00051 2.27538 A80 2.09052 -0.00014 0.00010 -0.00062 -0.00059 2.08992 A81 1.97474 -0.00010 0.00004 -0.00000 0.00009 1.97483 A82 2.10593 0.00005 -0.00009 0.00011 -0.00001 2.10592 A83 2.20248 0.00005 0.00005 -0.00010 -0.00008 2.20241 D1 -1.86385 0.00027 -0.00683 0.00236 -0.00447 -1.86832 D2 2.49429 0.00020 -0.00703 0.00207 -0.00496 2.48933 D3 0.22978 0.00038 -0.00850 0.00305 -0.00545 0.22433 D4 -3.13153 0.00002 0.00100 -0.00102 -0.00002 -3.13154 D5 -1.24259 -0.00015 0.00370 -0.00167 0.00203 -1.24057 D6 1.01581 -0.00007 0.00157 -0.00110 0.00047 1.01629 D7 2.72604 0.00011 -0.01032 0.00038 -0.00993 2.71610 D8 0.81252 -0.00004 -0.01056 -0.00001 -0.01057 0.80195 D9 -1.35063 -0.00012 -0.00791 -0.00096 -0.00887 -1.35950 D10 -2.64187 0.00021 0.02193 0.00805 0.02997 -2.61190 D11 -0.81451 -0.00016 0.02107 0.00636 0.02744 -0.78707 D12 1.46128 0.00004 0.02301 0.00851 0.03152 1.49280 D13 -2.36016 0.00023 0.05368 0.03999 0.09366 -2.26651 D14 2.08218 0.00017 0.05276 0.03967 0.09244 2.17462 D15 -0.22657 0.00014 0.05117 0.03882 0.08999 -0.13658 D16 0.88014 -0.00010 -0.02472 -0.01263 -0.03734 0.84281 D17 2.66727 -0.00007 -0.02188 -0.01120 -0.03307 2.63420 D18 -1.33071 -0.00006 -0.02279 -0.01225 -0.03505 -1.36576 D19 -1.33365 -0.00005 0.00441 -0.00195 0.00246 -1.33120 D20 3.10406 -0.00005 0.00347 -0.00226 0.00122 3.10528 D21 0.90764 -0.00004 0.00427 -0.00185 0.00242 0.91006 D22 0.84122 0.00010 -0.00273 0.00327 0.00054 0.84176 D23 2.72008 0.00010 -0.00285 0.00348 0.00063 2.72070 D24 -1.26861 -0.00004 -0.00261 0.00358 0.00097 -1.26765 D25 -1.73198 -0.00030 -0.00582 -0.00771 -0.01353 -1.74551 D26 2.67287 -0.00020 -0.00644 -0.00744 -0.01387 2.65900 D27 0.35532 -0.00011 -0.00670 -0.00798 -0.01467 0.34065 D28 2.43673 0.00009 -0.01779 -0.02681 -0.04459 2.39214 D29 0.31932 0.00010 -0.02021 -0.02837 -0.04858 0.27074 D30 -1.74667 -0.00005 -0.01911 -0.02800 -0.04711 -1.79379 D31 -1.16613 -0.00006 0.00273 -0.00270 0.00002 -1.16611 D32 -3.09393 0.00004 0.00284 -0.00270 0.00015 -3.09378 D33 1.03648 0.00000 0.00288 -0.00259 0.00029 1.03677 D34 -2.47704 0.00024 0.00090 0.00869 0.00959 -2.46745 D35 -0.31176 0.00005 0.00253 0.00760 0.01013 -0.30163 D36 1.76521 0.00014 0.00166 0.00854 0.01020 1.77541 D37 2.01045 0.00006 -0.00320 -0.00624 -0.00944 2.00101 D38 -0.10420 -0.00006 -0.00325 -0.00674 -0.00999 -0.11418 D39 -2.18844 -0.00002 -0.00304 -0.00669 -0.00973 -2.19816 D40 0.58830 -0.00015 -0.01084 -0.00854 -0.01940 0.56890 D41 -2.58174 -0.00011 -0.01161 -0.00797 -0.01960 -2.60134 D42 2.97479 0.00001 -0.00644 -0.00457 -0.01100 2.96379 D43 -0.19525 0.00005 -0.00721 -0.00400 -0.01120 -0.20644 D44 0.51681 -0.00001 0.01815 -0.00863 0.00951 0.52633 D45 -1.54123 0.00008 0.01707 -0.00907 0.00800 -1.53323 D46 2.58360 -0.00004 0.01756 -0.00835 0.00920 2.59280 D47 -2.79137 0.00003 -0.00200 -0.00289 -0.00489 -2.79626 D48 1.43377 0.00012 -0.00309 -0.00333 -0.00640 1.42737 D49 -0.72458 -0.00000 -0.00260 -0.00261 -0.00520 -0.72978 D50 -0.16343 0.00019 -0.02215 0.00683 -0.01532 -0.17875 D51 2.99948 0.00010 -0.01576 0.00432 -0.01145 2.98804 D52 3.11894 0.00010 -0.00510 0.00199 -0.00309 3.11585 D53 -0.00133 0.00001 0.00129 -0.00051 0.00078 -0.00055 D54 -3.00538 -0.00000 0.01489 -0.00393 0.01096 -2.99442 D55 0.14335 0.00002 0.01559 -0.00457 0.01103 0.15438 D56 0.00411 -0.00004 -0.00111 0.00066 -0.00045 0.00366 D57 -3.13033 -0.00002 -0.00041 0.00003 -0.00039 -3.13072 D58 2.99810 0.00014 -0.01057 0.00010 -0.01046 2.98763 D59 -0.11331 0.00010 -0.00977 -0.00050 -0.01026 -0.12357 D60 0.31829 0.00009 -0.00132 0.00237 0.00104 0.31934 D61 -2.79311 0.00004 -0.00052 0.00178 0.00125 -2.79187 D62 -3.05069 -0.00016 0.01289 -0.00172 0.01115 -3.03954 D63 0.06650 -0.00006 0.00558 0.00115 0.00671 0.07321 D64 -0.36685 -0.00007 0.00371 -0.00383 -0.00011 -0.36696 D65 2.75034 0.00004 -0.00360 -0.00096 -0.00455 2.74579 D66 -3.01825 -0.00005 0.00200 -0.00029 0.00171 -3.01654 D67 0.09149 -0.00001 0.00116 0.00035 0.00152 0.09301 D68 3.12854 -0.00004 0.01000 -0.00083 0.00917 3.13771 D69 -0.01747 -0.00011 0.01079 -0.00066 0.01013 -0.00733 D70 0.00402 -0.00004 0.00042 0.00016 0.00058 0.00460 D71 -3.11271 -0.00003 -0.00134 -0.00037 -0.00170 -3.11441 D72 -0.00502 0.00005 0.00044 -0.00051 -0.00007 -0.00509 D73 3.12896 0.00003 -0.00031 0.00017 -0.00014 3.12882 D74 0.90005 -0.00006 0.00423 -0.00001 0.00422 0.90428 D75 2.95909 -0.00006 0.00393 -0.00022 0.00370 2.96278 D76 -1.16529 0.00001 0.00423 0.00092 0.00515 -1.16015 D77 3.00401 -0.00004 0.00638 0.00129 0.00769 3.01170 D78 -1.22014 -0.00004 0.00608 0.00109 0.00716 -1.21298 D79 0.93866 0.00003 0.00638 0.00223 0.00861 0.94727 D80 -1.15050 0.00002 0.00552 0.00188 0.00741 -1.14309 D81 0.90853 0.00003 0.00522 0.00168 0.00689 0.91542 D82 3.06734 0.00010 0.00552 0.00282 0.00834 3.07568 D83 0.59918 -0.00002 -0.00079 -0.00529 -0.00609 0.59309 D84 2.69383 0.00008 -0.00156 -0.00486 -0.00642 2.68741 D85 -1.46159 0.00008 -0.00152 -0.00556 -0.00707 -1.46867 D86 2.68987 -0.00029 0.00033 -0.00509 -0.00476 2.68511 D87 -1.49867 -0.00018 -0.00044 -0.00465 -0.00509 -1.50376 D88 0.62910 -0.00019 -0.00039 -0.00535 -0.00574 0.62335 D89 -1.46602 -0.00008 -0.00011 -0.00611 -0.00622 -1.47224 D90 0.62863 0.00002 -0.00088 -0.00568 -0.00655 0.62208 D91 2.75639 0.00002 -0.00083 -0.00638 -0.00721 2.74919 D92 -1.51127 -0.00006 0.00318 0.00306 0.00624 -1.50504 D93 0.47349 0.00000 0.00275 0.00303 0.00579 0.47927 D94 2.57657 -0.00007 0.00328 0.00294 0.00623 2.58280 D95 2.66871 0.00014 0.00375 0.00313 0.00688 2.67559 D96 -1.62972 0.00020 0.00332 0.00311 0.00643 -1.62329 D97 0.47337 0.00012 0.00385 0.00302 0.00687 0.48024 D98 0.52954 -0.00000 0.00314 0.00219 0.00533 0.53487 D99 2.51430 0.00006 0.00272 0.00216 0.00488 2.51917 D100 -1.66580 -0.00001 0.00325 0.00207 0.00532 -1.66048 D101 1.41415 0.00006 -0.00148 0.00129 -0.00019 1.41395 D102 -0.69584 -0.00002 -0.00042 0.00109 0.00068 -0.69516 D103 -2.82448 -0.00001 -0.00033 0.00173 0.00140 -2.82308 D104 -0.63691 0.00008 -0.00127 0.00131 0.00004 -0.63687 D105 -2.74690 0.00000 -0.00021 0.00112 0.00091 -2.74599 D106 1.40764 0.00001 -0.00011 0.00175 0.00164 1.40928 D107 -2.73181 0.00010 -0.00181 0.00128 -0.00053 -2.73233 D108 1.44139 0.00002 -0.00075 0.00109 0.00034 1.44173 D109 -0.68725 0.00003 -0.00065 0.00172 0.00107 -0.68618 D110 -0.00159 0.00002 -0.00111 0.00024 -0.00087 -0.00246 D111 3.11817 0.00001 0.00044 0.00072 0.00115 3.11932 D112 -3.12345 -0.00006 0.00481 -0.00207 0.00273 -3.12072 D113 -0.00370 -0.00007 0.00635 -0.00159 0.00476 0.00106 D114 -0.05543 0.00007 -0.01150 0.00202 -0.00949 -0.06493 D115 3.11311 0.00008 -0.01341 0.00143 -0.01198 3.10113 D116 3.09075 0.00014 -0.01232 0.00183 -0.01050 3.08025 D117 -0.02389 0.00016 -0.01422 0.00125 -0.01298 -0.03688 Item Value Threshold Converged? Maximum Force 0.000773 0.002500 YES RMS Force 0.000180 0.001667 YES Maximum Displacement 0.295445 0.010000 NO RMS Displacement 0.076508 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883203 0.000000 3 P 2.762077 5.280037 0.000000 4 O 1.595114 1.674641 4.091485 0.000000 5 O 1.629387 3.788866 1.663791 2.554777 0.000000 6 O 3.973467 1.595071 6.541780 2.493284 4.978936 7 O 1.581156 4.001692 3.255508 2.484838 2.558629 8 O 3.128974 1.596585 5.594231 2.561106 4.404208 9 O 3.291178 5.397334 1.586203 4.623496 2.559906 10 O 4.064751 6.234162 1.589004 5.103853 2.562431 11 O 8.165813 6.137305 10.260103 6.594053 8.610847 12 O 6.163166 4.325052 8.678656 4.677205 7.096274 13 O 1.497800 3.138405 3.156646 2.588077 2.560503 14 O 3.626577 1.471042 5.434570 2.627119 3.977750 15 O 3.068730 5.914310 1.486442 4.516290 2.553665 16 O 9.842240 8.365775 12.556949 8.990683 11.373476 17 N 5.477427 4.254774 8.138803 4.858528 7.040549 18 N 7.942100 6.066701 10.609633 6.589458 9.102603 19 N 6.265852 4.465707 9.025900 5.131211 7.645131 20 N 7.646647 6.220891 10.351541 6.864277 9.193429 21 N 9.636701 7.887205 12.363655 8.439356 10.952789 22 C 5.253818 2.652763 7.651152 3.708016 6.029002 23 C 7.566370 5.598994 10.106058 6.086767 8.522462 24 C 5.955568 3.806872 8.299672 4.368775 6.651043 25 C 7.439773 5.117497 9.704272 5.845213 8.042901 26 C 8.137297 5.783377 10.607144 6.580357 8.971625 27 C 6.454542 4.941627 9.187928 5.596110 7.967985 28 C 7.454602 5.637214 10.196975 6.240748 8.773063 29 C 8.735655 7.191569 11.472401 7.819692 10.238468 30 C 8.588400 6.875872 11.340331 7.477003 9.981309 31 C 9.266392 7.446252 11.940000 7.952906 10.456120 32 H 2.125542 4.850602 2.779052 3.327653 2.610391 33 H 2.655018 2.162371 4.904011 2.635904 3.929253 34 H 4.531736 6.816286 2.146256 5.535905 3.072729 35 H 2.858383 4.800670 2.138003 4.184121 2.626693 36 H 7.932212 6.033394 9.834528 6.392122 8.200416 37 H 4.797087 3.326608 7.455748 4.111111 6.298890 38 H 6.005170 4.981574 8.548586 5.588943 7.589957 39 H 5.403830 3.644122 8.148778 4.192025 6.723983 40 H 5.318908 2.681562 7.458524 3.820416 5.837535 41 H 5.947321 3.208697 8.428866 4.484813 6.853459 42 H 8.129376 6.387715 10.571689 6.671112 9.000374 43 H 5.604286 3.842172 7.743485 4.047450 6.097098 44 H 7.669230 5.148834 9.835790 6.089932 8.179338 45 H 9.197186 6.855575 11.632392 7.632926 9.989002 46 H 8.125809 5.589309 10.663252 6.609030 9.051856 47 H 9.985914 8.166763 12.599481 8.622141 11.084446 6 7 8 9 10 6 O 0.000000 7 O 4.646089 0.000000 8 O 2.477342 4.141278 0.000000 9 O 6.859650 4.179223 5.429369 0.000000 10 O 7.479370 4.575991 6.806682 2.458263 0.000000 11 O 4.865889 8.507608 7.311316 10.925054 10.688156 12 O 2.764895 6.286847 5.076543 9.295441 9.512294 13 O 4.450285 2.650705 2.714178 2.943714 4.581968 14 O 2.615520 4.986029 2.652961 5.382227 6.090612 15 O 6.983605 2.809517 6.060582 2.659675 2.631772 16 O 7.258249 9.708913 7.689654 12.730662 13.898292 17 N 3.760687 5.657759 3.230006 8.160821 9.518577 18 N 4.501327 7.929397 6.336442 11.123764 11.598267 19 N 3.197722 6.391031 4.233063 9.313055 10.206588 20 N 5.297097 7.641362 5.425864 10.458578 11.708218 21 N 6.417545 9.498941 7.807771 12.801082 13.482866 22 C 1.450932 5.982950 3.650442 7.953682 8.407955 23 C 4.009418 7.658377 6.226161 10.695689 10.934742 24 C 2.421223 6.381528 4.883802 8.847316 8.970311 25 C 3.796672 7.920364 6.160746 10.207460 10.270953 26 C 4.290713 8.493411 6.507826 11.067279 11.334315 27 C 4.018635 6.542164 4.241075 9.328542 10.501971 28 C 4.205583 7.464400 5.572880 10.580072 11.321266 29 C 6.048044 8.651613 6.601773 11.679664 12.777760 30 C 5.516265 8.509320 6.615739 11.682612 12.532035 31 C 5.890620 9.161292 7.629461 12.468308 12.947377 32 H 5.603796 0.990428 4.948797 3.838123 4.098597 33 H 3.320010 3.748944 0.991868 4.606063 6.199563 34 H 7.939213 4.748811 7.448448 3.292682 0.972792 35 H 6.279437 3.878115 4.620083 0.983345 3.306753 36 H 4.942882 8.329332 7.351542 10.534924 10.135966 37 H 3.017965 5.220618 2.265512 7.418348 8.782676 38 H 4.677396 6.182778 3.734274 8.436589 9.988040 39 H 2.313486 5.550725 3.646136 8.515753 9.280617 40 H 2.089620 6.254016 3.901583 7.690474 8.055998 41 H 2.052695 6.694253 3.802108 8.593279 9.267049 42 H 4.825686 8.078588 7.112560 11.290389 11.330466 43 H 2.717990 5.969618 5.132828 8.435408 8.289343 44 H 4.039477 8.346357 6.213488 10.209181 10.334890 45 H 5.375682 9.519656 7.592578 12.120107 12.310592 46 H 4.165294 8.595444 6.115182 10.974114 11.467370 47 H 6.580500 9.855216 8.495600 13.201994 13.525564 11 12 13 14 15 11 O 0.000000 12 O 3.089998 0.000000 13 O 9.056606 6.925853 0.000000 14 O 6.275223 5.146598 3.788010 0.000000 15 O 10.723473 8.881203 3.557814 6.380727 0.000000 16 O 8.864090 6.458245 9.790209 9.514922 12.384079 17 N 7.676045 4.796921 5.218143 5.527433 8.125977 18 N 4.351297 2.341478 8.476111 6.995134 10.675527 19 N 5.689019 2.866705 6.478736 5.618645 9.092905 20 N 7.951655 5.202198 7.515306 7.419724 10.251527 21 N 6.391373 4.568820 9.994604 8.904272 12.296072 22 C 3.748053 2.432356 5.745996 3.017854 8.217437 23 C 2.925671 1.429657 8.261060 6.338232 10.292274 24 C 2.461065 1.435829 6.720913 4.251699 8.730825 25 C 1.420084 2.386837 8.152791 5.297277 10.210765 26 C 2.367434 2.360068 8.734896 6.204120 10.989505 27 C 7.076411 4.230615 6.397567 6.165571 9.166207 28 C 5.392786 2.873768 7.787229 6.702036 10.222878 29 C 7.813181 5.297795 8.748335 8.346346 11.352794 30 C 6.508682 4.193037 8.819751 7.965305 11.280636 31 C 5.176455 3.662042 9.779386 8.373646 11.938364 32 H 9.382447 7.243582 3.000509 5.704552 1.970152 33 H 8.157841 5.921456 1.858872 3.033940 5.356496 34 H 10.901474 9.769352 5.231408 6.761092 2.693400 35 H 10.596421 8.798414 2.135751 4.907762 2.987872 36 H 0.970269 3.574319 8.889958 6.017374 10.366448 37 H 7.301144 4.575974 4.500983 4.547834 7.596783 38 H 8.651247 5.795184 5.529644 6.195190 8.493293 39 H 5.226626 2.273942 5.761295 4.844355 8.248328 40 H 3.960099 3.379302 5.791046 2.476578 8.203610 41 H 4.125419 2.753565 6.226003 3.581158 8.983522 42 H 2.821441 2.072644 8.959510 7.113760 10.690627 43 H 2.571120 2.053329 6.564227 4.203205 8.176283 44 H 2.087508 3.301165 8.269523 5.049136 10.485586 45 H 2.498988 3.298998 9.821571 7.208674 12.013166 46 H 3.312966 2.813285 8.540175 5.997395 11.087963 47 H 5.005896 4.101218 10.597722 9.013393 12.608486 16 17 18 19 20 16 O 0.000000 17 N 4.612752 0.000000 18 N 4.599939 4.798092 0.000000 19 N 4.087597 2.330745 2.488860 0.000000 20 N 2.298315 2.316942 4.090471 2.394387 0.000000 21 N 3.061011 5.448317 2.254463 3.579190 3.762929 22 C 7.479562 4.678082 4.173424 3.535306 5.779250 23 C 6.015332 5.441474 1.451301 3.183893 5.245330 24 C 7.558163 5.420861 3.513210 3.766247 6.151050 25 C 7.940847 6.507178 3.686007 4.604696 6.863915 26 C 6.706018 6.097835 2.523989 3.937856 5.955749 27 C 3.477093 1.376556 3.666892 1.397682 1.295589 28 C 3.597356 3.561638 1.375152 1.378070 2.731570 29 C 1.219611 3.634705 3.608436 2.869225 1.415070 30 C 2.384571 4.091294 2.215539 2.427119 2.419857 31 C 4.269708 5.734785 1.396914 3.551416 4.493491 32 H 10.568657 6.516169 8.892444 7.356631 8.511091 33 H 8.358777 3.774252 7.222429 5.070404 6.065360 34 H 14.276076 10.004342 11.872961 10.600843 12.135628 35 H 11.899562 7.306303 10.509753 8.581425 9.616392 36 H 9.658325 8.092163 5.164380 6.262782 8.595659 37 H 5.459648 1.013948 4.994895 2.543008 3.176189 38 H 4.613921 1.012273 5.628029 3.208153 2.424217 39 H 5.056666 2.525858 2.776621 1.013869 3.269987 40 H 8.497049 5.516613 5.193656 4.588904 6.761982 41 H 6.810737 4.338701 3.872488 3.127704 5.194431 42 H 6.604291 6.332621 2.061507 4.095278 6.046506 43 H 8.429286 6.037174 4.332778 4.568499 6.959156 44 H 8.489268 6.873965 4.522626 5.157218 7.343573 45 H 7.115697 7.060967 3.036426 4.839144 6.676523 46 H 6.193553 5.584128 2.644257 3.553121 5.391505 47 H 5.190459 6.775074 2.159989 4.543480 5.572100 21 22 23 24 25 21 N 0.000000 22 C 6.219354 0.000000 23 C 3.631347 3.395814 0.000000 24 C 5.743590 1.524295 2.355205 0.000000 25 C 5.779661 2.540445 2.380085 1.547253 0.000000 26 C 4.396127 3.210597 1.536569 2.383260 1.527359 27 C 4.086725 4.606637 4.551621 5.073152 5.950007 28 C 2.260766 4.198508 2.559322 4.000668 4.480569 29 C 2.590263 6.286850 4.971463 6.381123 6.851713 30 C 1.384024 5.528642 3.636756 5.342635 5.665211 31 C 1.303617 5.522426 2.526447 4.803742 4.712189 32 H 10.431844 6.923322 8.615989 7.314961 8.845563 33 H 8.647103 4.548159 7.123939 5.735697 7.061090 34 H 13.764476 8.866363 11.186480 9.285794 10.591685 35 H 12.105529 7.426888 10.171584 8.408524 9.781382 36 H 7.275354 3.868363 3.717409 2.685899 1.961630 37 H 5.981532 3.999409 5.385150 4.946206 6.085914 38 H 5.988159 5.594022 6.374551 6.407381 7.453941 39 H 4.316491 2.844249 3.031130 3.079083 4.179484 40 H 7.247312 1.093410 4.296452 2.170288 2.873422 41 H 5.704919 1.094074 3.355707 2.174609 2.742757 42 H 3.941696 4.244043 1.096105 2.955260 2.827096 43 H 6.584420 2.153795 3.110838 1.096736 2.198943 44 H 6.508409 2.615219 3.352445 2.209064 1.099894 45 H 4.551843 4.252222 2.204643 3.345982 2.181531 46 H 4.253253 3.096994 2.170424 2.800215 2.177990 47 H 2.130211 6.072232 2.797874 5.148007 4.817286 26 27 28 29 30 26 C 0.000000 27 C 5.261785 0.000000 28 C 3.443455 2.334452 0.000000 29 C 5.704791 2.377150 2.463196 0.000000 30 C 4.436324 2.721106 1.377980 1.469462 0.000000 31 C 3.353077 4.454972 2.193919 3.580308 2.135214 32 H 9.459159 7.449737 8.426708 9.541913 9.442912 33 H 7.463096 4.938758 6.427195 7.312975 7.424900 34 H 11.663958 10.938103 11.657544 13.157230 12.865418 35 H 10.544735 8.513526 9.883373 10.870536 10.943480 36 H 3.224141 7.631471 6.123622 8.568365 7.309922 37 H 5.885080 2.066734 3.901864 4.420089 4.671996 38 H 6.991344 1.991237 4.320278 3.838280 4.606080 39 H 3.837722 2.099740 2.073358 3.839416 3.304668 40 H 3.863944 5.581004 5.269610 7.316054 6.582587 41 H 2.964611 4.125777 3.748650 5.661686 4.972607 42 H 2.178742 5.426627 3.339621 5.639996 4.235461 43 H 3.293934 5.830143 4.860673 7.241718 6.210053 44 H 2.199542 6.414404 5.165552 7.412900 6.323398 45 H 1.091946 6.124072 4.123840 6.230847 4.891466 46 H 1.094660 4.746381 3.179300 5.209326 4.100060 47 H 3.481315 5.519176 3.223192 4.609322 3.192874 31 32 33 34 35 31 C 0.000000 32 H 10.106647 0.000000 33 H 8.505685 4.424765 0.000000 34 H 13.195568 4.173915 6.875551 0.000000 35 H 11.840154 3.699526 3.741651 4.118002 0.000000 36 H 6.072706 9.155351 8.136876 10.328430 10.281757 37 H 6.090163 6.099984 2.911189 9.319830 6.567720 38 H 6.441804 6.964212 4.113189 10.505340 7.533823 39 H 4.041249 6.531626 4.481751 9.654756 7.836542 40 H 6.513057 7.132148 4.708278 8.559435 7.232492 41 H 5.138027 7.652401 4.774155 9.775762 7.980176 42 H 2.694542 8.998288 7.968402 11.497267 10.828113 43 H 5.594838 6.843532 5.867253 8.530884 8.104672 44 H 5.526014 9.257830 7.112973 10.727406 9.784313 45 H 3.446353 10.477917 8.551339 12.614717 11.615199 46 H 3.470369 9.577418 7.099780 11.875743 10.380001 47 H 1.082538 10.789249 9.381190 13.730464 12.620360 36 37 38 39 40 36 H 0.000000 37 H 7.626904 0.000000 38 H 9.077844 1.704024 0.000000 39 H 5.680348 2.435722 3.522369 0.000000 40 H 3.856604 4.726105 6.377306 3.898828 0.000000 41 H 4.433276 3.722961 5.187274 2.726141 1.784627 42 H 3.617843 6.324629 7.268847 3.907473 5.062023 43 H 2.442620 5.519262 7.034456 3.748915 2.465211 44 H 2.340993 6.345351 7.772096 4.759177 2.586514 45 H 3.438181 6.907867 7.924216 4.840392 4.804151 46 H 4.077989 5.363190 6.403727 3.623899 3.765309 47 H 5.931422 7.084276 7.508241 4.921757 6.994241 41 42 43 44 45 41 H 0.000000 42 H 4.355655 0.000000 43 H 3.072186 3.420493 0.000000 44 H 2.689477 3.887954 2.799634 0.000000 45 H 3.984781 2.428346 4.128266 2.709577 0.000000 46 H 2.490100 3.055450 3.852985 2.446113 1.778871 47 H 5.764119 2.587031 5.854844 5.662483 3.265308 46 47 46 H 0.000000 47 H 3.825180 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.400737 -0.524499 -0.359600 2 15 0 1.224443 0.449973 1.261205 3 15 0 6.129748 -0.167537 -0.592292 4 8 0 2.096616 0.373447 -0.166338 5 8 0 4.636970 0.536676 -0.382767 6 8 0 -0.226862 0.733565 0.663258 7 8 0 3.255990 -1.044023 -1.845936 8 8 0 1.106493 -1.082410 1.693607 9 8 0 6.458553 -0.793873 0.827437 10 8 0 7.131773 1.065013 -0.633513 11 8 0 -2.951192 4.606169 -0.458274 12 8 0 -2.362670 1.599980 -0.863926 13 8 0 3.608048 -1.523210 0.737216 14 8 0 1.759864 1.435905 2.212640 15 8 0 6.064971 -1.044090 -1.791028 16 8 0 -5.894478 -3.744863 -0.046661 17 7 0 -1.445576 -2.823108 0.750286 18 7 0 -4.452205 0.543480 -0.876967 19 7 0 -2.824232 -1.051667 0.122850 20 7 0 -3.696558 -3.261597 0.420085 21 7 0 -6.206400 -0.864005 -1.033144 22 6 0 -1.045917 1.818986 1.169434 23 6 0 -3.774229 1.826452 -0.852399 24 6 0 -1.694460 2.538777 -0.007327 25 6 0 -2.775942 3.540162 0.463438 26 6 0 -4.039069 2.684241 0.394639 27 6 0 -2.720733 -2.409533 0.437498 28 6 0 -4.052385 -0.672316 -0.373949 29 6 0 -4.992752 -2.923747 -0.036160 30 6 0 -5.128106 -1.527650 -0.474235 31 6 0 -5.780342 0.346491 -1.262473 32 1 0 4.151688 -1.270568 -2.202799 33 1 0 1.987245 -1.536210 1.647288 34 1 0 7.378052 1.294767 -1.546138 35 1 0 5.690236 -1.308768 1.161411 36 1 0 -2.144960 5.145864 -0.470145 37 1 0 -0.820056 -2.173790 1.214183 38 1 0 -1.433084 -3.761481 1.129756 39 1 0 -1.998388 -0.522644 -0.134147 40 1 0 -0.426473 2.504895 1.753698 41 1 0 -1.799161 1.366449 1.821226 42 1 0 -4.067210 2.365817 -1.760525 43 1 0 -0.919527 3.037019 -0.602359 44 1 0 -2.574708 3.918492 1.476422 45 1 0 -4.938201 3.297462 0.305940 46 1 0 -4.132888 2.043435 1.277160 47 1 0 -6.350694 1.151003 -1.708959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2241175 0.0565328 0.0492662 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4051.3119590943 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67142627 A.U. after 12 cycles Convg = 0.8642D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001405578 RMS 0.000262144 Step number 87 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.00D-01 RLast= 2.11D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00085 0.00294 0.00357 0.00456 0.00521 Eigenvalues --- 0.00546 0.00742 0.00774 0.00928 0.01228 Eigenvalues --- 0.01284 0.01660 0.01883 0.01951 0.02136 Eigenvalues --- 0.02325 0.02360 0.02665 0.02889 0.03043 Eigenvalues --- 0.03071 0.03178 0.03485 0.03614 0.04027 Eigenvalues --- 0.04401 0.04523 0.04878 0.05122 0.05358 Eigenvalues --- 0.05464 0.05555 0.05656 0.05885 0.06020 Eigenvalues --- 0.06531 0.06574 0.06805 0.07481 0.07750 Eigenvalues --- 0.08465 0.08621 0.10949 0.11797 0.11934 Eigenvalues --- 0.13666 0.14226 0.14311 0.14497 0.15079 Eigenvalues --- 0.15141 0.15459 0.15649 0.15939 0.15998 Eigenvalues --- 0.16078 0.16308 0.16432 0.16750 0.16887 Eigenvalues --- 0.17427 0.17690 0.17990 0.18644 0.20021 Eigenvalues --- 0.20242 0.20972 0.21122 0.21449 0.22222 Eigenvalues --- 0.22723 0.23097 0.23783 0.24165 0.24601 Eigenvalues --- 0.24865 0.24957 0.25023 0.25422 0.25867 Eigenvalues --- 0.26376 0.26920 0.27654 0.27831 0.28870 Eigenvalues --- 0.33162 0.33908 0.34074 0.34272 0.34323 Eigenvalues --- 0.34388 0.34402 0.34493 0.37179 0.37834 Eigenvalues --- 0.38428 0.40376 0.41798 0.42639 0.44032 Eigenvalues --- 0.44789 0.45553 0.49255 0.50461 0.51081 Eigenvalues --- 0.51802 0.54373 0.54694 0.55934 0.56295 Eigenvalues --- 0.59076 0.61175 0.61304 0.62294 0.63078 Eigenvalues --- 0.64581 0.66969 0.71606 0.73748 0.76802 Eigenvalues --- 0.77317 0.79189 0.80454 0.81208 0.91763 Eigenvalues --- 0.93659 0.95655 0.98267 0.98630 0.99803 Eigenvalues --- 1.00630 1.01989 1.05143 1.19978 1.82515 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.81075 0.18925 Cosine: 0.998 > 0.500 Length: 0.994 GDIIS step was calculated using 2 of the last 61 vectors. Iteration 1 RMS(Cart)= 0.02919694 RMS(Int)= 0.00014500 Iteration 2 RMS(Cart)= 0.00077856 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01433 -0.00014 0.00008 0.00083 0.00091 3.01524 R2 3.07910 -0.00063 -0.00020 -0.00140 -0.00160 3.07749 R3 2.98795 0.00016 0.00013 -0.00047 -0.00034 2.98761 R4 2.83043 -0.00042 -0.00014 -0.00023 -0.00037 2.83007 R5 3.16461 -0.00033 -0.00095 0.00108 0.00013 3.16474 R6 3.01425 0.00036 0.00021 -0.00010 0.00011 3.01435 R7 3.01711 0.00047 0.00082 -0.00181 -0.00099 3.01612 R8 2.77987 0.00005 0.00001 0.00011 0.00012 2.77999 R9 3.14411 -0.00141 -0.00040 -0.00015 -0.00055 3.14356 R10 2.99749 -0.00050 -0.00001 -0.00044 -0.00045 2.99704 R11 3.00278 -0.00098 -0.00017 -0.00056 -0.00073 3.00205 R12 2.80897 0.00020 -0.00004 0.00027 0.00023 2.80920 R13 2.74186 0.00081 0.00029 0.00095 0.00124 2.74310 R14 1.87164 0.00010 -0.00017 0.00082 0.00065 1.87228 R15 1.87436 -0.00038 -0.00031 0.00030 -0.00001 1.87435 R16 1.85825 0.00008 -0.00001 -0.00031 -0.00032 1.85793 R17 1.83831 -0.00003 -0.00002 -0.00007 -0.00009 1.83822 R18 2.68357 -0.00014 -0.00007 -0.00015 -0.00023 2.68334 R19 1.83354 -0.00001 -0.00001 -0.00002 -0.00003 1.83351 R20 2.70166 -0.00048 -0.00007 -0.00117 -0.00124 2.70042 R21 2.71332 -0.00030 -0.00014 -0.00002 -0.00016 2.71317 R22 2.30473 -0.00025 -0.00007 0.00033 0.00026 2.30499 R23 2.60131 0.00079 0.00044 -0.00016 0.00028 2.60159 R24 1.91608 -0.00026 0.00004 -0.00031 -0.00027 1.91581 R25 1.91292 -0.00024 0.00001 -0.00030 -0.00029 1.91263 R26 2.74256 0.00003 -0.00005 0.00136 0.00131 2.74387 R27 2.59866 -0.00039 -0.00004 0.00003 -0.00001 2.59865 R28 2.63978 -0.00015 -0.00002 -0.00044 -0.00046 2.63932 R29 2.64124 -0.00113 -0.00035 -0.00156 -0.00191 2.63933 R30 2.60418 0.00004 -0.00011 0.00017 0.00006 2.60423 R31 1.91594 0.00010 -0.00001 0.00000 -0.00000 1.91593 R32 2.44831 0.00007 -0.00004 0.00043 0.00039 2.44870 R33 2.67409 0.00068 0.00042 -0.00204 -0.00163 2.67247 R34 2.61543 0.00032 0.00006 -0.00015 -0.00009 2.61533 R35 2.46348 0.00027 -0.00002 0.00043 0.00041 2.46389 R36 2.88050 -0.00008 -0.00009 0.00042 0.00032 2.88082 R37 2.06625 0.00006 0.00003 -0.00014 -0.00011 2.06614 R38 2.06750 -0.00007 0.00005 -0.00036 -0.00031 2.06719 R39 2.90369 -0.00008 -0.00011 0.00034 0.00023 2.90392 R40 2.07134 0.00002 0.00001 -0.00002 -0.00001 2.07133 R41 2.92389 0.00027 0.00019 -0.00015 0.00003 2.92392 R42 2.07253 0.00002 -0.00001 -0.00008 -0.00009 2.07244 R43 2.88629 0.00012 0.00004 0.00022 0.00027 2.88656 R44 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07850 R45 2.06348 -0.00002 -0.00000 -0.00004 -0.00004 2.06344 R46 2.06861 0.00006 0.00000 0.00011 0.00011 2.06872 R47 2.60400 -0.00032 0.00005 -0.00006 -0.00002 2.60399 R48 2.77688 0.00025 -0.00008 0.00111 0.00103 2.77791 R49 2.04570 0.00003 0.00001 -0.00001 0.00000 2.04570 A1 1.82906 0.00025 0.00000 0.00089 0.00089 1.82995 A2 1.79673 -0.00035 -0.00037 -0.00115 -0.00151 1.79521 A3 1.98209 0.00002 0.00001 -0.00045 -0.00044 1.98165 A4 1.84427 0.00012 0.00004 0.00061 0.00064 1.84492 A5 1.91735 0.00005 0.00014 0.00096 0.00111 1.91846 A6 2.07368 -0.00005 0.00014 -0.00070 -0.00056 2.07312 A7 1.73396 0.00008 -0.00092 0.00240 0.00148 1.73544 A8 1.79824 0.00022 -0.00015 0.00009 -0.00006 1.79818 A9 1.97404 -0.00020 0.00095 -0.00209 -0.00114 1.97290 A10 1.77721 -0.00064 0.00073 -0.00383 -0.00309 1.77412 A11 2.04257 0.00029 0.00034 -0.00062 -0.00028 2.04229 A12 2.08863 0.00021 -0.00101 0.00385 0.00283 2.09146 A13 1.81357 -0.00011 -0.00001 -0.00074 -0.00074 1.81283 A14 1.81392 0.00002 0.00006 0.00016 0.00022 1.81414 A15 1.88815 0.00018 0.00008 0.00036 0.00044 1.88859 A16 1.77092 -0.00002 -0.00023 0.00055 0.00032 1.77124 A17 2.09208 0.00000 -0.00003 0.00012 0.00009 2.09216 A18 2.05327 -0.00008 0.00013 -0.00050 -0.00038 2.05290 A19 2.15893 0.00114 -0.00137 0.00594 0.00457 2.16350 A20 1.98981 0.00078 0.00013 0.00139 0.00151 1.99132 A21 2.11279 0.00034 -0.00141 0.00414 0.00273 2.11552 A22 1.90823 0.00005 0.00002 -0.00005 -0.00002 1.90821 A23 1.94000 0.00002 -0.00111 0.00376 0.00265 1.94265 A24 1.92707 0.00003 0.00002 0.00022 0.00025 1.92732 A25 1.94677 0.00002 0.00017 -0.00018 -0.00001 1.94676 A26 1.89963 0.00008 0.00001 0.00014 0.00014 1.89977 A27 1.92955 0.00005 -0.00005 0.00116 0.00110 1.93065 A28 2.07491 -0.00040 -0.00079 0.00151 0.00071 2.07562 A29 1.95532 0.00013 -0.00042 0.00176 0.00134 1.95666 A30 1.99820 0.00039 -0.00008 0.00247 0.00239 2.00059 A31 2.26472 -0.00098 0.00008 0.00031 0.00037 2.26509 A32 2.18155 0.00087 0.00018 0.00055 0.00072 2.18227 A33 1.82627 0.00012 0.00005 0.00010 0.00015 1.82642 A34 1.99828 0.00012 0.00022 0.00037 0.00059 1.99888 A35 2.09864 0.00006 0.00031 0.00097 0.00128 2.09991 A36 2.08394 -0.00010 0.00041 0.00076 0.00117 2.08511 A37 2.13795 -0.00018 -0.00013 0.00020 0.00007 2.13801 A38 1.83554 -0.00003 0.00001 0.00010 0.00011 1.83565 A39 1.90087 -0.00031 -0.00019 -0.00008 -0.00027 1.90060 A40 1.91335 0.00026 -0.00023 0.00073 0.00051 1.91385 A41 1.86195 0.00001 0.00046 -0.00212 -0.00166 1.86029 A42 1.93621 -0.00004 -0.00040 0.00118 0.00078 1.93699 A43 1.94154 0.00010 0.00027 -0.00001 0.00026 1.94180 A44 1.90834 -0.00001 0.00012 0.00018 0.00030 1.90864 A45 1.89765 -0.00048 -0.00013 -0.00019 -0.00031 1.89734 A46 1.83916 0.00014 -0.00019 0.00114 0.00094 1.84010 A47 1.91259 0.00006 0.00004 -0.00037 -0.00033 1.91226 A48 2.01166 0.00006 0.00007 -0.00163 -0.00156 2.01010 A49 1.87141 0.00024 0.00014 0.00046 0.00060 1.87201 A50 1.93010 -0.00003 0.00006 0.00059 0.00065 1.93074 A51 1.92818 -0.00015 0.00014 -0.00011 0.00003 1.92821 A52 1.85396 0.00005 0.00011 -0.00040 -0.00029 1.85367 A53 1.87778 -0.00002 0.00011 -0.00090 -0.00079 1.87700 A54 1.94778 0.00005 -0.00021 0.00074 0.00053 1.94831 A55 1.91001 0.00003 -0.00008 -0.00016 -0.00024 1.90977 A56 1.94436 0.00002 -0.00006 0.00077 0.00071 1.94507 A57 1.95477 0.00001 0.00002 -0.00020 -0.00018 1.95459 A58 1.86437 0.00017 0.00008 0.00032 0.00040 1.86477 A59 1.94136 -0.00004 0.00002 0.00011 0.00013 1.94149 A60 1.77384 -0.00022 -0.00002 0.00003 0.00001 1.77385 A61 1.95514 0.00007 -0.00007 -0.00001 -0.00007 1.95507 A62 1.96660 0.00000 -0.00003 -0.00026 -0.00029 1.96631 A63 1.77916 -0.00005 -0.00010 0.00140 0.00129 1.78045 A64 1.97089 0.00004 0.00018 -0.00031 -0.00013 1.97076 A65 1.92013 -0.00002 -0.00020 -0.00020 -0.00040 1.91973 A66 1.94972 0.00011 0.00003 -0.00008 -0.00005 1.94967 A67 1.94187 -0.00007 -0.00004 -0.00002 -0.00006 1.94181 A68 1.90040 -0.00002 0.00011 -0.00068 -0.00057 1.89982 A69 1.99504 -0.00045 -0.00022 0.00045 0.00023 1.99527 A70 2.09806 0.00024 0.00008 -0.00045 -0.00038 2.09768 A71 2.18969 0.00020 0.00015 0.00002 0.00017 2.18985 A72 2.25798 -0.00047 0.00014 0.00008 0.00021 2.25819 A73 1.87045 0.00026 -0.00002 0.00009 0.00007 1.87052 A74 2.15447 0.00021 -0.00010 -0.00009 -0.00019 2.15428 A75 2.11680 0.00006 -0.00008 0.00058 0.00050 2.11731 A76 2.17606 0.00009 0.00014 -0.00096 -0.00082 2.17524 A77 1.99032 -0.00015 -0.00006 0.00037 0.00031 1.99063 A78 1.91767 -0.00018 -0.00002 -0.00014 -0.00016 1.91751 A79 2.27538 0.00037 -0.00010 0.00079 0.00069 2.27607 A80 2.08992 -0.00019 0.00011 -0.00064 -0.00053 2.08939 A81 1.97483 -0.00017 -0.00002 -0.00015 -0.00016 1.97467 A82 2.10592 0.00007 0.00000 0.00019 0.00019 2.10611 A83 2.20241 0.00009 0.00001 -0.00004 -0.00003 2.20238 D1 -1.86832 0.00008 0.00085 -0.00378 -0.00293 -1.87125 D2 2.48933 0.00000 0.00094 -0.00432 -0.00338 2.48595 D3 0.22433 0.00032 0.00103 -0.00227 -0.00124 0.22310 D4 -3.13154 0.00018 0.00000 0.00051 0.00052 -3.13103 D5 -1.24057 -0.00007 -0.00038 -0.00019 -0.00057 -1.24114 D6 1.01629 -0.00002 -0.00009 -0.00000 -0.00009 1.01620 D7 2.71610 0.00026 0.00188 0.00348 0.00535 2.72146 D8 0.80195 0.00008 0.00200 0.00273 0.00473 0.80668 D9 -1.35950 -0.00005 0.00168 0.00141 0.00309 -1.35641 D10 -2.61190 0.00017 -0.00567 0.01652 0.01085 -2.60105 D11 -0.78707 -0.00043 -0.00519 0.01319 0.00800 -0.77907 D12 1.49280 -0.00012 -0.00596 0.01677 0.01081 1.50360 D13 -2.26651 0.00006 -0.01772 0.05668 0.03896 -2.22755 D14 2.17462 -0.00005 -0.01749 0.05684 0.03934 2.21396 D15 -0.13658 0.00001 -0.01703 0.05548 0.03845 -0.09813 D16 0.84281 -0.00001 0.00707 -0.01967 -0.01260 0.83020 D17 2.63420 -0.00006 0.00626 -0.01818 -0.01192 2.62227 D18 -1.36576 -0.00009 0.00663 -0.01965 -0.01302 -1.37878 D19 -1.33120 -0.00002 -0.00047 -0.00332 -0.00378 -1.33498 D20 3.10528 0.00003 -0.00023 -0.00373 -0.00396 3.10132 D21 0.91006 0.00002 -0.00046 -0.00342 -0.00388 0.90618 D22 0.84176 0.00011 -0.00010 0.00590 0.00580 0.84755 D23 2.72070 0.00009 -0.00012 0.00604 0.00592 2.72663 D24 -1.26765 -0.00004 -0.00018 0.00595 0.00577 -1.26188 D25 -1.74551 -0.00027 0.00256 -0.01273 -0.01017 -1.75568 D26 2.65900 -0.00015 0.00263 -0.01217 -0.00954 2.64946 D27 0.34065 -0.00008 0.00278 -0.01244 -0.00967 0.33098 D28 2.39214 -0.00012 0.00844 -0.04510 -0.03666 2.35548 D29 0.27074 -0.00003 0.00919 -0.04695 -0.03776 0.23298 D30 -1.79379 -0.00016 0.00892 -0.04636 -0.03745 -1.83123 D31 -1.16611 -0.00008 -0.00000 -0.00221 -0.00222 -1.16832 D32 -3.09378 0.00008 -0.00003 -0.00233 -0.00236 -3.09614 D33 1.03677 -0.00001 -0.00005 -0.00229 -0.00235 1.03442 D34 -2.46745 0.00014 -0.00181 0.01169 0.00987 -2.45758 D35 -0.30163 0.00002 -0.00192 0.01031 0.00839 -0.29323 D36 1.77541 0.00009 -0.00193 0.01145 0.00951 1.78493 D37 2.00101 -0.00007 0.00179 -0.00789 -0.00610 1.99491 D38 -0.11418 -0.00008 0.00189 -0.00847 -0.00658 -0.12077 D39 -2.19816 -0.00012 0.00184 -0.00869 -0.00685 -2.20502 D40 0.56890 -0.00021 0.00367 -0.01103 -0.00736 0.56153 D41 -2.60134 -0.00018 0.00371 -0.01023 -0.00652 -2.60786 D42 2.96379 0.00012 0.00208 -0.00296 -0.00087 2.96292 D43 -0.20644 0.00016 0.00212 -0.00215 -0.00003 -0.20647 D44 0.52633 -0.00015 -0.00180 -0.01351 -0.01532 0.51101 D45 -1.53323 -0.00002 -0.00151 -0.01379 -0.01531 -1.54854 D46 2.59280 -0.00021 -0.00174 -0.01380 -0.01554 2.57726 D47 -2.79626 -0.00004 0.00093 -0.00542 -0.00450 -2.80075 D48 1.42737 0.00009 0.00121 -0.00570 -0.00449 1.42288 D49 -0.72978 -0.00010 0.00098 -0.00571 -0.00472 -0.73450 D50 -0.17875 0.00028 0.00290 0.00996 0.01285 -0.16589 D51 2.98804 0.00020 0.00217 0.00656 0.00873 2.99676 D52 3.11585 0.00010 0.00059 0.00308 0.00367 3.11952 D53 -0.00055 0.00002 -0.00015 -0.00031 -0.00046 -0.00102 D54 -2.99442 -0.00002 -0.00207 -0.00626 -0.00833 -3.00275 D55 0.15438 0.00000 -0.00209 -0.00644 -0.00853 0.14585 D56 0.00366 -0.00006 0.00009 0.00017 0.00026 0.00392 D57 -3.13072 -0.00004 0.00007 -0.00002 0.00006 -3.13067 D58 2.98763 0.00018 0.00198 0.00278 0.00476 2.99239 D59 -0.12357 0.00014 0.00194 0.00193 0.00388 -0.11970 D60 0.31934 0.00004 -0.00020 -0.00195 -0.00215 0.31719 D61 -2.79187 -0.00000 -0.00024 -0.00280 -0.00304 -2.79490 D62 -3.03954 -0.00018 -0.00211 -0.00435 -0.00646 -3.04600 D63 0.07321 -0.00009 -0.00127 -0.00046 -0.00173 0.07148 D64 -0.36696 0.00001 0.00002 0.00040 0.00042 -0.36654 D65 2.74579 0.00009 0.00086 0.00429 0.00515 2.75094 D66 -3.01654 -0.00004 -0.00032 -0.00112 -0.00144 -3.01798 D67 0.09301 -0.00001 -0.00029 -0.00021 -0.00050 0.09251 D68 3.13771 -0.00008 -0.00174 -0.00249 -0.00423 3.13348 D69 -0.00733 -0.00015 -0.00192 -0.00271 -0.00463 -0.01196 D70 0.00460 -0.00006 -0.00011 -0.00025 -0.00036 0.00423 D71 -3.11441 -0.00001 0.00032 -0.00056 -0.00023 -3.11465 D72 -0.00509 0.00007 0.00001 0.00005 0.00006 -0.00503 D73 3.12882 0.00005 0.00003 0.00025 0.00028 3.12909 D74 0.90428 -0.00018 -0.00080 -0.00586 -0.00666 0.89762 D75 2.96278 -0.00018 -0.00070 -0.00597 -0.00667 2.95612 D76 -1.16015 -0.00009 -0.00097 -0.00459 -0.00557 -1.16571 D77 3.01170 -0.00010 -0.00145 -0.00427 -0.00572 3.00597 D78 -1.21298 -0.00009 -0.00135 -0.00437 -0.00573 -1.21871 D79 0.94727 -0.00000 -0.00163 -0.00300 -0.00463 0.94265 D80 -1.14309 -0.00006 -0.00140 -0.00322 -0.00462 -1.14770 D81 0.91542 -0.00006 -0.00130 -0.00332 -0.00463 0.91079 D82 3.07568 0.00003 -0.00158 -0.00195 -0.00352 3.07215 D83 0.59309 0.00004 0.00115 -0.00786 -0.00670 0.58639 D84 2.68741 0.00016 0.00121 -0.00725 -0.00603 2.68138 D85 -1.46867 0.00015 0.00134 -0.00849 -0.00715 -1.47581 D86 2.68511 -0.00043 0.00090 -0.00825 -0.00735 2.67776 D87 -1.50376 -0.00031 0.00096 -0.00764 -0.00668 -1.51044 D88 0.62335 -0.00032 0.00109 -0.00888 -0.00779 0.61556 D89 -1.47224 -0.00009 0.00118 -0.00837 -0.00719 -1.47943 D90 0.62208 0.00003 0.00124 -0.00776 -0.00652 0.61556 D91 2.74919 0.00002 0.00136 -0.00900 -0.00763 2.74155 D92 -1.50504 -0.00004 -0.00118 0.00270 0.00152 -1.50352 D93 0.47927 0.00004 -0.00110 0.00300 0.00191 0.48118 D94 2.58280 -0.00006 -0.00118 0.00271 0.00153 2.58433 D95 2.67559 0.00007 -0.00130 0.00266 0.00136 2.67695 D96 -1.62329 0.00016 -0.00122 0.00297 0.00175 -1.62153 D97 0.48024 0.00006 -0.00130 0.00268 0.00138 0.48162 D98 0.53487 -0.00002 -0.00101 0.00179 0.00078 0.53564 D99 2.51917 0.00006 -0.00092 0.00209 0.00117 2.52034 D100 -1.66048 -0.00004 -0.00101 0.00180 0.00080 -1.65969 D101 1.41395 0.00004 0.00004 0.00275 0.00278 1.41674 D102 -0.69516 -0.00004 -0.00013 0.00232 0.00219 -0.69297 D103 -2.82308 -0.00004 -0.00027 0.00327 0.00300 -2.82008 D104 -0.63687 0.00005 -0.00001 0.00283 0.00282 -0.63405 D105 -2.74599 -0.00002 -0.00017 0.00240 0.00223 -2.74375 D106 1.40928 -0.00002 -0.00031 0.00335 0.00304 1.41232 D107 -2.73233 0.00011 0.00010 0.00294 0.00304 -2.72929 D108 1.44173 0.00003 -0.00006 0.00252 0.00245 1.44419 D109 -0.68618 0.00003 -0.00020 0.00346 0.00326 -0.68292 D110 -0.00246 0.00002 0.00016 0.00036 0.00053 -0.00193 D111 3.11932 -0.00001 -0.00022 0.00065 0.00043 3.11975 D112 -3.12072 -0.00004 -0.00052 -0.00278 -0.00330 -3.12402 D113 0.00106 -0.00007 -0.00090 -0.00250 -0.00340 -0.00234 D114 -0.06493 0.00009 0.00180 0.00409 0.00589 -0.05904 D115 3.10113 0.00013 0.00227 0.00375 0.00602 3.10715 D116 3.08025 0.00016 0.00199 0.00431 0.00629 3.08655 D117 -0.03688 0.00021 0.00246 0.00397 0.00643 -0.03045 Item Value Threshold Converged? Maximum Force 0.001406 0.002500 YES RMS Force 0.000262 0.001667 YES Maximum Displacement 0.095649 0.010000 NO RMS Displacement 0.029599 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.887202 0.000000 3 P 2.762478 5.286549 0.000000 4 O 1.595596 1.674707 4.092471 0.000000 5 O 1.628538 3.794069 1.663501 2.555358 0.000000 6 O 3.974076 1.595127 6.546332 2.494943 4.984298 7 O 1.580974 4.001319 3.257243 2.483575 2.558426 8 O 3.130674 1.596060 5.596535 2.560692 4.404712 9 O 3.293486 5.406351 1.585966 4.625421 2.558748 10 O 4.064239 6.240875 1.588618 5.103808 2.562121 11 O 8.108559 6.125183 10.189770 6.543158 8.545177 12 O 6.115942 4.312151 8.626219 4.635591 7.047356 13 O 1.497607 3.144340 3.158647 2.587955 2.560630 14 O 3.635128 1.471106 5.449122 2.626243 3.988605 15 O 3.068331 5.918702 1.486563 4.517187 2.553924 16 O 9.817551 8.346362 12.532374 8.965014 11.347723 17 N 5.472859 4.231518 8.136253 4.847417 7.033247 18 N 7.903022 6.053320 10.565718 6.554186 9.061374 19 N 6.239893 4.447746 8.999987 5.103810 7.618119 20 N 7.630231 6.200161 10.336961 6.844070 9.175677 21 N 9.600287 7.871040 12.322970 8.406239 10.914475 22 C 5.245143 2.655412 7.644153 3.694449 6.019920 23 C 7.521170 5.588679 10.054021 6.046576 8.474006 24 C 5.914242 3.795445 8.254476 4.328725 6.607028 25 C 7.402522 5.113092 9.660701 5.808019 7.999952 26 C 8.107049 5.783307 10.571400 6.549145 8.935946 27 C 6.438005 4.920488 9.172959 5.575698 7.949988 28 C 7.421536 5.620867 10.161884 6.208899 8.738701 29 C 8.710481 7.171809 11.447291 7.793516 10.212225 30 C 8.556933 6.858420 11.306889 7.446697 9.948504 31 C 9.226104 7.432184 11.893731 7.917428 10.413401 32 H 2.125607 4.852137 2.782430 3.327985 2.612520 33 H 2.653370 2.163699 4.904812 2.632269 3.927554 34 H 4.533857 6.826754 2.145867 5.540589 3.077158 35 H 2.863318 4.813521 2.137837 4.189535 2.627985 36 H 7.871366 6.019214 9.758635 6.339254 8.129961 37 H 4.798108 3.302706 7.458820 4.101610 6.295434 38 H 6.008720 4.958211 8.555645 5.582716 7.589958 39 H 5.373533 3.624336 8.117933 4.161627 6.692880 40 H 5.310226 2.681192 7.452734 3.805325 5.828771 41 H 5.958141 3.226031 8.442018 4.486434 6.861791 42 H 8.071481 6.375077 10.503072 6.623884 8.939079 43 H 5.542632 3.819075 7.675272 3.991539 6.031963 44 H 7.645839 5.151393 9.808858 6.062437 8.150439 45 H 9.162617 6.855533 11.590116 7.598417 9.947608 46 H 8.116209 5.599603 10.651775 6.593353 9.037112 47 H 9.942702 8.154325 12.548131 8.585497 11.038114 6 7 8 9 10 6 O 0.000000 7 O 4.639450 0.000000 8 O 2.473865 4.142159 0.000000 9 O 6.866463 4.183563 5.434027 0.000000 10 O 7.485945 4.574986 6.808988 2.458105 0.000000 11 O 4.866898 8.422985 7.315748 10.877805 10.610600 12 O 2.761547 6.217475 5.076496 9.258441 9.457893 13 O 4.450085 2.649945 2.715980 2.949523 4.584917 14 O 2.615402 4.989135 2.654732 5.401128 6.105461 15 O 6.984049 2.811643 6.061616 2.659639 2.631241 16 O 7.224378 9.671943 7.684236 12.718780 13.871690 17 N 3.724970 5.658466 3.214379 8.160412 9.513271 18 N 4.483884 7.867932 6.339674 11.096770 11.551417 19 N 3.166247 6.352844 4.232153 9.298585 10.178630 20 N 5.260959 7.619344 5.418201 10.452683 11.691436 21 N 6.392917 9.441679 7.807699 12.777043 13.439331 22 C 1.451587 5.960553 3.665981 7.958201 8.399346 23 C 4.001554 7.587277 6.232534 10.662988 10.879121 24 C 2.421653 6.321044 4.886216 8.817499 8.922533 25 C 3.796910 7.859017 6.175398 10.185167 10.221835 26 C 4.286958 8.437034 6.530704 11.054646 11.292685 27 C 3.982364 6.520730 4.233666 9.321462 10.484763 28 C 4.179197 7.413464 5.573452 10.559557 11.283879 29 C 6.014225 8.614423 6.596450 11.666673 12.750592 30 C 5.487441 8.460736 6.614330 11.663722 12.496239 31 C 5.871831 9.097429 7.631645 12.439928 12.897854 32 H 5.598997 0.990769 4.949229 3.842919 4.099933 33 H 3.315567 3.746202 0.991863 4.610866 6.201119 34 H 7.950009 4.749471 7.453387 3.290535 0.972746 35 H 6.288996 3.883822 4.627838 0.983175 3.307518 36 H 4.947014 8.243276 7.351182 10.480633 10.052354 37 H 2.979420 5.226878 2.254636 7.424770 8.781787 38 H 4.640909 6.196273 3.716658 8.444003 9.991639 39 H 2.284861 5.509503 3.642182 8.494683 9.248050 40 H 2.090508 6.233183 3.912210 7.695651 8.049044 41 H 2.051911 6.689401 3.840931 8.621565 9.276427 42 H 4.821501 7.990405 7.112847 11.242319 11.258539 43 H 2.720708 5.890488 5.118836 8.380864 8.219374 44 H 4.041142 8.300171 6.236722 10.204203 10.302094 45 H 5.372125 9.455832 7.616942 12.104078 12.261098 46 H 4.162785 8.562072 6.152400 10.985721 11.449757 47 H 6.566171 9.786092 8.498930 13.169881 13.470376 11 12 13 14 15 11 O 0.000000 12 O 3.088566 0.000000 13 O 9.022845 6.893528 0.000000 14 O 6.265306 5.135788 3.803355 0.000000 15 O 10.639702 8.817786 3.556336 6.392499 0.000000 16 O 8.871198 6.454328 9.773557 9.497175 12.351939 17 N 7.670098 4.791587 5.212225 5.501515 8.126541 18 N 4.355779 2.341250 8.451725 6.983456 10.619811 19 N 5.687966 2.861747 6.462330 5.601561 9.060856 20 N 7.952392 5.197161 7.503886 7.398766 10.233840 21 N 6.399587 4.567759 9.971016 8.890012 12.243519 22 C 3.748640 2.432452 5.750204 3.018907 8.204215 23 C 2.929371 1.429001 8.234079 6.330543 10.226915 24 C 2.460834 1.435746 6.696179 4.241319 8.676593 25 C 1.419963 2.386526 8.138204 5.294419 10.155744 26 C 2.367806 2.360501 8.728428 6.205774 10.941005 27 C 7.073975 4.224859 6.385938 6.143991 9.148803 28 C 5.395873 2.870365 7.766301 6.687349 10.178336 29 C 7.818210 5.293775 8.731220 8.327824 11.320669 30 C 6.514379 4.190237 8.799346 7.949495 11.237624 31 C 5.184340 3.662402 9.753742 8.361535 11.879046 32 H 9.294018 7.172741 2.998629 5.711525 1.973295 33 H 8.151040 5.909318 1.858796 3.042887 5.354723 34 H 10.817711 9.712950 5.234506 6.779212 2.691225 35 H 10.563258 8.770638 2.143670 4.931221 2.985749 36 H 0.970253 3.574114 8.851336 6.004459 10.278552 37 H 7.290837 4.567515 4.504380 4.520747 7.603685 38 H 8.645448 5.789748 5.530302 6.167628 8.506442 39 H 5.220750 2.268359 5.739356 4.824999 8.212291 40 H 3.963855 3.379361 5.795555 2.474923 8.192257 41 H 4.124404 2.755918 6.254189 3.594863 8.990114 42 H 2.831306 2.071838 8.919706 7.105686 10.605519 43 H 2.571766 2.052648 6.517749 4.181387 8.099896 44 H 2.087495 3.301212 8.270298 5.053140 10.448081 45 H 2.498707 3.298005 9.813534 7.211289 11.956224 46 H 3.312861 2.817176 8.555113 6.007878 11.065387 47 H 5.015485 4.103319 10.570256 9.003057 12.542602 16 17 18 19 20 16 O 0.000000 17 N 4.612387 0.000000 18 N 4.600102 4.798673 0.000000 19 N 4.087262 2.330190 2.489008 0.000000 20 N 2.297989 2.316997 4.090412 2.393767 0.000000 21 N 3.061360 5.449158 2.254314 3.579033 3.763063 22 C 7.463787 4.660755 4.163603 3.521173 5.761544 23 C 6.017073 5.440958 1.451994 3.184172 5.245726 24 C 7.551744 5.408682 3.510465 3.757463 6.141419 25 C 7.944022 6.502895 3.685438 4.603982 6.863213 26 C 6.715570 6.103540 2.523423 3.945253 5.963426 27 C 3.476977 1.376702 3.666658 1.396671 1.295797 28 C 3.597400 3.561808 1.375148 1.378102 2.731361 29 C 1.219749 3.634103 3.608807 2.868633 1.414208 30 C 2.384678 4.091799 2.215584 2.427011 2.419848 31 C 4.270235 5.735732 1.396670 3.551423 4.493726 32 H 10.529127 6.516594 8.828325 7.317843 8.488093 33 H 8.350743 3.761702 7.216611 5.064342 6.057179 34 H 14.247091 10.002264 11.822599 10.572357 12.118882 35 H 11.892814 7.308134 10.491823 8.573263 9.614497 36 H 9.662921 8.082416 5.169040 6.259348 8.593331 37 H 5.460920 1.013804 4.993017 2.541637 3.177516 38 H 4.614641 1.012118 5.628689 3.207816 2.425314 39 H 5.056857 2.526094 2.777847 1.013868 3.270260 40 H 8.481488 5.493907 5.186024 4.574183 6.742470 41 H 6.799575 4.334324 3.861583 3.123040 5.184515 42 H 6.603111 6.328819 2.062542 4.092185 6.043726 43 H 8.420850 6.018030 4.332742 4.555734 6.945594 44 H 8.491574 6.869476 4.519599 5.156579 7.342150 45 H 7.132607 7.069947 3.038485 4.849420 6.689667 46 H 6.203830 5.597253 2.640289 3.566900 5.403312 47 H 5.190976 6.776247 2.159887 4.543576 5.572394 21 22 23 24 25 21 N 0.000000 22 C 6.205868 0.000000 23 C 3.632657 3.393024 0.000000 24 C 5.740119 1.524465 2.355496 0.000000 25 C 5.780591 2.541061 2.381535 1.547271 0.000000 26 C 4.397857 3.210100 1.536689 2.383389 1.527500 27 C 4.086790 4.589198 4.551165 5.062273 5.947666 28 C 2.260589 4.185489 2.560173 3.994690 4.481095 29 C 2.591129 6.270514 4.972934 6.373901 6.853386 30 C 1.383975 5.514032 3.638082 5.337064 5.666420 31 C 1.303834 5.511438 2.527324 4.801913 4.712062 32 H 10.370954 6.902947 8.542187 7.254336 8.783149 33 H 8.639921 4.560644 7.119430 5.728836 7.068074 34 H 13.716951 8.858473 11.126370 9.236868 10.538072 35 H 12.089646 7.438813 10.149560 8.388368 9.771348 36 H 7.283173 3.870001 3.721865 2.686728 1.961605 37 H 5.980836 3.980557 5.382012 4.930583 6.078873 38 H 5.989475 5.575145 6.374224 6.394586 7.449378 39 H 4.317794 2.831217 3.030172 3.068370 4.175435 40 H 7.235939 1.093353 4.296281 2.170953 2.877479 41 H 5.689740 1.093910 3.352573 2.174818 2.741742 42 H 3.943391 4.245141 1.096100 2.959699 2.832930 43 H 6.583775 2.153733 3.112956 1.096688 2.199432 44 H 6.506178 2.616279 3.352995 2.209029 1.099893 45 H 4.558930 4.252175 2.204643 3.345662 2.181606 46 H 4.249260 3.097900 2.170281 2.801996 2.178119 47 H 2.130394 6.063231 2.798560 5.148400 4.816699 26 27 28 29 30 26 C 0.000000 27 C 5.268422 0.000000 28 C 3.449432 2.334070 0.000000 29 C 5.713256 2.376607 2.463284 0.000000 30 C 4.442132 2.721113 1.377970 1.470007 0.000000 31 C 3.350523 4.455020 2.193846 3.581213 2.135431 32 H 9.401357 7.427737 8.373977 9.502631 9.391807 33 H 7.478912 4.930336 6.420864 7.304568 7.417821 34 H 11.616483 10.921652 11.617836 13.128294 12.826893 35 H 10.544445 8.510753 9.870381 10.862913 10.931607 36 H 3.224537 7.625921 6.125284 8.570921 7.314122 37 H 5.889071 2.067168 3.900723 4.420379 4.671773 38 H 6.997290 1.992114 4.320748 3.838540 4.607129 39 H 3.841757 2.099563 2.074072 3.839611 3.305680 40 H 3.866966 5.561183 5.257806 7.299680 6.569164 41 H 2.963294 4.118381 3.739238 5.650190 4.959980 42 H 2.179312 5.422835 3.337952 5.638715 4.234961 43 H 3.294645 5.814342 4.853948 7.232433 6.204532 44 H 2.199463 6.411807 5.164935 7.413453 6.322736 45 H 1.091924 6.134792 4.133636 6.245775 4.902861 46 H 1.094717 4.759125 3.186928 5.219202 4.104829 47 H 3.474067 5.519303 3.223173 4.610262 3.193062 31 32 33 34 35 31 C 0.000000 32 H 10.038969 0.000000 33 H 8.499108 4.421522 0.000000 34 H 13.141581 4.175821 6.878320 0.000000 35 H 11.821040 3.703752 3.749274 4.117066 0.000000 36 H 6.081152 9.065194 8.124860 10.239514 10.241687 37 H 6.088728 6.106768 2.907968 9.322051 6.577710 38 H 6.443017 6.978214 4.101919 10.512716 7.542281 39 H 4.042654 6.490115 4.470454 9.622778 7.821686 40 H 6.504714 7.114063 4.718710 8.553820 7.244958 41 H 5.123589 7.649897 4.812194 9.783929 8.017067 42 H 2.697739 8.905206 7.954902 11.419460 10.791429 43 H 5.597445 6.763464 5.840933 8.461159 8.059810 44 H 5.522266 9.211959 7.132315 10.690149 9.791531 45 H 3.447200 10.411566 8.568424 12.557410 11.612926 46 H 3.460482 9.544163 7.133613 11.852671 10.403381 47 H 1.082540 10.715386 9.374814 13.669887 12.598426 36 37 38 39 40 36 H 0.000000 37 H 7.612192 0.000000 38 H 9.067788 1.705079 0.000000 39 H 5.672308 2.432660 3.522561 0.000000 40 H 3.860663 4.700939 6.352324 3.883790 0.000000 41 H 4.432701 3.720673 5.180794 2.725223 1.784635 42 H 3.629425 6.318143 7.265414 3.903316 5.066696 43 H 2.444676 5.494877 7.014559 3.733215 2.464180 44 H 2.340284 6.339073 7.766931 4.755496 2.592189 45 H 3.437706 6.914747 7.934253 4.845603 4.808387 46 H 4.077787 5.376548 6.416596 3.635322 3.769066 47 H 5.942825 7.082646 7.509610 4.923367 6.988398 41 42 43 44 45 41 H 0.000000 42 H 4.355012 0.000000 43 H 3.072043 3.428261 0.000000 44 H 2.687846 3.893124 2.799770 0.000000 45 H 3.983952 2.427343 4.128440 2.710359 0.000000 46 H 2.490191 3.054693 3.854794 2.445078 1.778536 47 H 5.749319 2.593047 5.861894 5.657375 3.258707 46 47 46 H 0.000000 47 H 3.808564 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.382288 -0.523736 -0.359096 2 15 0 1.214980 0.420924 1.298110 3 15 0 6.109059 -0.161748 -0.613979 4 8 0 2.079633 0.370074 -0.135220 5 8 0 4.618264 0.536570 -0.374986 6 8 0 -0.242780 0.701049 0.714248 7 8 0 3.219920 -1.014185 -1.853276 8 8 0 1.107652 -1.117778 1.708335 9 8 0 6.454932 -0.809909 0.791563 10 8 0 7.108840 1.072352 -0.647804 11 8 0 -2.892543 4.610962 -0.459646 12 8 0 -2.332156 1.599147 -0.852299 13 8 0 3.599316 -1.544293 0.715235 14 8 0 1.749406 1.398783 2.258493 15 8 0 6.031423 -1.019293 -1.825779 16 8 0 -5.893277 -3.728911 -0.085115 17 7 0 -1.453757 -2.821052 0.775452 18 7 0 -4.428621 0.557467 -0.886794 19 7 0 -2.816764 -1.046305 0.125624 20 7 0 -3.701519 -3.251769 0.414170 21 7 0 -6.186951 -0.842397 -1.061700 22 6 0 -1.050933 1.802317 1.205373 23 6 0 -3.741318 1.836246 -0.861821 24 6 0 -1.668737 2.529823 0.016656 25 6 0 -2.746753 3.544507 0.466484 26 6 0 -4.018441 2.703109 0.376390 27 6 0 -2.722779 -2.403066 0.443518 28 6 0 -4.037929 -0.661401 -0.384049 29 6 0 -4.989558 -2.910121 -0.059345 30 6 0 -5.116291 -1.512011 -0.495405 31 6 0 -5.753993 0.367174 -1.284114 32 1 0 4.111104 -1.238517 -2.223531 33 1 0 1.987216 -1.571117 1.640189 34 1 0 7.350753 1.311160 -1.559223 35 1 0 5.693277 -1.335346 1.123876 36 1 0 -2.080739 5.142331 -0.456165 37 1 0 -0.829953 -2.171937 1.241623 38 1 0 -1.449116 -3.758383 1.157253 39 1 0 -1.985854 -0.519122 -0.118498 40 1 0 -0.429428 2.478701 1.798378 41 1 0 -1.821485 1.362963 1.845574 42 1 0 -4.017259 2.371681 -1.777572 43 1 0 -0.876613 3.017515 -0.564223 44 1 0 -2.559414 3.921896 1.482479 45 1 0 -4.908388 3.326518 0.268440 46 1 0 -4.137013 2.067203 1.259548 47 1 0 -6.317353 1.175239 -1.733056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2233205 0.0568557 0.0496075 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4055.0613672330 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67148170 A.U. after 11 cycles Convg = 0.8036D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001352610 RMS 0.000195647 Step number 88 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 1.14D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00073 0.00309 0.00352 0.00464 0.00523 Eigenvalues --- 0.00554 0.00636 0.00761 0.00917 0.01207 Eigenvalues --- 0.01283 0.01638 0.01672 0.01955 0.02080 Eigenvalues --- 0.02325 0.02360 0.02657 0.02894 0.03042 Eigenvalues --- 0.03070 0.03177 0.03480 0.03615 0.04048 Eigenvalues --- 0.04421 0.04548 0.04765 0.05115 0.05341 Eigenvalues --- 0.05470 0.05549 0.05654 0.05891 0.06017 Eigenvalues --- 0.06564 0.06626 0.06716 0.07527 0.07734 Eigenvalues --- 0.08445 0.08722 0.10905 0.11813 0.11940 Eigenvalues --- 0.13661 0.14140 0.14320 0.14444 0.15103 Eigenvalues --- 0.15307 0.15460 0.15629 0.15938 0.15999 Eigenvalues --- 0.16076 0.16273 0.16434 0.16699 0.16840 Eigenvalues --- 0.17427 0.17723 0.17903 0.18491 0.20015 Eigenvalues --- 0.20327 0.21005 0.21071 0.21441 0.22140 Eigenvalues --- 0.22569 0.23134 0.23801 0.24146 0.24565 Eigenvalues --- 0.24865 0.24955 0.25115 0.25402 0.25871 Eigenvalues --- 0.26325 0.26943 0.27660 0.27774 0.28843 Eigenvalues --- 0.32977 0.33907 0.34076 0.34273 0.34318 Eigenvalues --- 0.34387 0.34388 0.34492 0.37204 0.37691 Eigenvalues --- 0.38414 0.40383 0.41788 0.42605 0.43796 Eigenvalues --- 0.44142 0.45510 0.49331 0.49544 0.51081 Eigenvalues --- 0.51806 0.54058 0.54759 0.55663 0.56296 Eigenvalues --- 0.59469 0.61207 0.61443 0.62375 0.62939 Eigenvalues --- 0.64635 0.67114 0.71100 0.73511 0.76847 Eigenvalues --- 0.77976 0.79036 0.80380 0.82359 0.91697 Eigenvalues --- 0.93321 0.95584 0.97519 0.98679 0.99793 Eigenvalues --- 1.00677 1.01996 1.05475 1.20152 2.08639 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.57930 -0.39535 -1.26615 1.22277 -0.29552 DIIS coeff's: 0.15495 Cosine: 0.792 > 0.500 Length: 1.129 GDIIS step was calculated using 6 of the last 62 vectors. Iteration 1 RMS(Cart)= 0.02637833 RMS(Int)= 0.00013767 Iteration 2 RMS(Cart)= 0.00021621 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01524 -0.00066 0.00035 0.00025 0.00060 3.01584 R2 3.07749 -0.00035 -0.00132 -0.00055 -0.00188 3.07562 R3 2.98761 0.00042 0.00030 -0.00004 0.00026 2.98786 R4 2.83007 -0.00029 -0.00056 -0.00030 -0.00086 2.82920 R5 3.16474 -0.00038 -0.00272 0.00029 -0.00242 3.16232 R6 3.01435 0.00054 0.00055 0.00003 0.00058 3.01494 R7 3.01612 0.00037 0.00151 -0.00013 0.00138 3.01749 R8 2.77999 -0.00010 0.00008 -0.00009 -0.00001 2.77998 R9 3.14356 -0.00135 -0.00123 -0.00125 -0.00248 3.14108 R10 2.99704 -0.00025 -0.00050 0.00001 -0.00049 2.99655 R11 3.00205 -0.00073 -0.00095 -0.00047 -0.00143 3.00063 R12 2.80920 -0.00001 0.00005 0.00011 0.00016 2.80935 R13 2.74310 0.00042 0.00137 0.00049 0.00187 2.74497 R14 1.87228 -0.00029 -0.00023 0.00024 0.00001 1.87229 R15 1.87435 -0.00032 -0.00086 -0.00043 -0.00128 1.87307 R16 1.85793 0.00012 -0.00012 0.00006 -0.00006 1.85787 R17 1.83822 0.00000 -0.00009 0.00003 -0.00005 1.83817 R18 2.68334 -0.00010 -0.00029 -0.00020 -0.00049 2.68285 R19 1.83351 -0.00001 -0.00004 -0.00001 -0.00005 1.83346 R20 2.70042 0.00014 -0.00106 0.00001 -0.00105 2.69938 R21 2.71317 0.00008 -0.00050 -0.00019 -0.00069 2.71248 R22 2.30499 -0.00029 -0.00012 -0.00002 -0.00014 2.30485 R23 2.60159 0.00044 0.00138 -0.00048 0.00090 2.60249 R24 1.91581 -0.00033 -0.00013 -0.00054 -0.00067 1.91514 R25 1.91263 -0.00019 -0.00026 -0.00031 -0.00057 1.91205 R26 2.74387 0.00026 0.00072 0.00049 0.00120 2.74507 R27 2.59865 -0.00002 -0.00013 -0.00009 -0.00022 2.59844 R28 2.63932 -0.00003 -0.00029 -0.00015 -0.00044 2.63888 R29 2.63933 -0.00053 -0.00214 -0.00036 -0.00250 2.63682 R30 2.60423 -0.00005 -0.00027 0.00007 -0.00020 2.60403 R31 1.91593 -0.00000 -0.00001 -0.00006 -0.00007 1.91586 R32 2.44870 -0.00005 0.00013 0.00019 0.00032 2.44902 R33 2.67247 0.00081 0.00065 -0.00010 0.00055 2.67302 R34 2.61533 0.00008 0.00015 0.00009 0.00024 2.61557 R35 2.46389 -0.00007 0.00015 0.00015 0.00030 2.46419 R36 2.88082 0.00004 0.00000 0.00003 0.00003 2.88085 R37 2.06614 0.00007 0.00002 0.00019 0.00021 2.06634 R38 2.06719 -0.00005 -0.00005 -0.00027 -0.00032 2.06687 R39 2.90392 0.00003 -0.00019 0.00042 0.00022 2.90414 R40 2.07133 0.00001 0.00004 -0.00000 0.00003 2.07136 R41 2.92392 0.00005 0.00058 0.00023 0.00082 2.92474 R42 2.07244 0.00003 -0.00007 0.00010 0.00002 2.07247 R43 2.88656 -0.00009 0.00019 0.00001 0.00019 2.88675 R44 2.07850 0.00001 0.00001 0.00005 0.00006 2.07856 R45 2.06344 -0.00000 -0.00005 0.00002 -0.00003 2.06341 R46 2.06872 0.00003 0.00008 0.00005 0.00013 2.06885 R47 2.60399 -0.00002 0.00013 -0.00043 -0.00030 2.60368 R48 2.77791 0.00000 0.00029 0.00070 0.00100 2.77891 R49 2.04570 0.00003 0.00003 0.00003 0.00005 2.04576 A1 1.82995 0.00009 0.00076 0.00002 0.00078 1.83073 A2 1.79521 -0.00007 -0.00227 0.00046 -0.00180 1.79341 A3 1.98165 -0.00006 -0.00001 -0.00101 -0.00102 1.98063 A4 1.84492 -0.00002 0.00049 -0.00004 0.00045 1.84537 A5 1.91846 -0.00002 0.00112 -0.00024 0.00088 1.91934 A6 2.07312 0.00008 -0.00009 0.00081 0.00071 2.07384 A7 1.73544 0.00034 -0.00173 0.00223 0.00050 1.73594 A8 1.79818 0.00012 -0.00061 0.00037 -0.00024 1.79793 A9 1.97290 -0.00020 0.00190 -0.00093 0.00097 1.97387 A10 1.77412 -0.00036 0.00034 -0.00356 -0.00322 1.77089 A11 2.04229 0.00013 0.00067 0.00083 0.00149 2.04378 A12 2.09146 0.00002 -0.00092 0.00112 0.00020 2.09166 A13 1.81283 -0.00006 -0.00054 -0.00045 -0.00098 1.81185 A14 1.81414 -0.00006 0.00024 -0.00031 -0.00006 1.81408 A15 1.88859 0.00013 0.00056 0.00028 0.00083 1.88942 A16 1.77124 -0.00001 -0.00042 0.00068 0.00026 1.77150 A17 2.09216 -0.00000 0.00007 -0.00017 -0.00010 2.09206 A18 2.05290 -0.00002 0.00003 -0.00012 -0.00009 2.05280 A19 2.16350 0.00037 -0.00047 0.00031 -0.00016 2.16334 A20 1.99132 0.00039 0.00091 0.00151 0.00241 1.99374 A21 2.11552 -0.00033 -0.00148 0.00159 0.00011 2.11563 A22 1.90821 0.00004 0.00002 0.00096 0.00099 1.90920 A23 1.94265 -0.00011 -0.00187 0.00163 -0.00024 1.94241 A24 1.92732 0.00005 0.00019 0.00058 0.00077 1.92809 A25 1.94676 0.00001 0.00038 -0.00018 0.00020 1.94697 A26 1.89977 0.00004 0.00010 0.00016 0.00025 1.90002 A27 1.93065 0.00001 0.00042 0.00053 0.00100 1.93165 A28 2.07562 -0.00024 -0.00165 0.00105 -0.00057 2.07505 A29 1.95666 0.00008 -0.00051 0.00176 0.00128 1.95794 A30 2.00059 0.00029 0.00141 0.00147 0.00291 2.00350 A31 2.26509 0.00044 0.00054 -0.00074 -0.00020 2.26489 A32 2.18227 -0.00036 0.00087 0.00104 0.00191 2.18418 A33 1.82642 -0.00008 0.00016 -0.00024 -0.00009 1.82633 A34 1.99888 0.00013 0.00096 0.00029 0.00127 2.00015 A35 2.09991 0.00000 0.00177 -0.00049 0.00129 2.10120 A36 2.08511 -0.00009 0.00196 -0.00080 0.00117 2.08628 A37 2.13801 -0.00027 -0.00053 -0.00021 -0.00072 2.13729 A38 1.83565 -0.00006 0.00002 0.00003 0.00006 1.83570 A39 1.90060 0.00029 -0.00070 -0.00055 -0.00124 1.89935 A40 1.91385 -0.00014 -0.00023 0.00051 0.00029 1.91414 A41 1.86029 -0.00007 0.00041 -0.00149 -0.00107 1.85922 A42 1.93699 -0.00032 -0.00074 0.00060 -0.00013 1.93686 A43 1.94180 0.00021 0.00090 0.00044 0.00134 1.94314 A44 1.90864 0.00003 0.00036 0.00041 0.00077 1.90941 A45 1.89734 0.00030 -0.00054 0.00058 0.00003 1.89736 A46 1.84010 -0.00005 -0.00009 0.00011 0.00004 1.84015 A47 1.91226 -0.00007 -0.00024 -0.00051 -0.00075 1.91151 A48 2.01010 -0.00010 -0.00096 -0.00027 -0.00124 2.00886 A49 1.87201 -0.00012 0.00098 -0.00013 0.00086 1.87288 A50 1.93074 0.00005 0.00080 0.00020 0.00099 1.93174 A51 1.92821 0.00034 0.00015 -0.00095 -0.00081 1.92739 A52 1.85367 -0.00008 0.00014 -0.00005 0.00011 1.85378 A53 1.87700 -0.00002 -0.00017 0.00019 0.00001 1.87701 A54 1.94831 -0.00013 0.00009 0.00108 0.00116 1.94948 A55 1.90977 -0.00012 -0.00031 -0.00002 -0.00033 1.90944 A56 1.94507 0.00003 0.00011 -0.00030 -0.00019 1.94487 A57 1.95459 0.00000 0.00010 -0.00013 -0.00003 1.95457 A58 1.86477 -0.00009 0.00053 0.00035 0.00087 1.86564 A59 1.94149 0.00002 0.00027 0.00007 0.00035 1.94184 A60 1.77385 0.00008 -0.00034 0.00014 -0.00019 1.77367 A61 1.95507 -0.00006 -0.00024 -0.00018 -0.00042 1.95466 A62 1.96631 0.00005 -0.00035 -0.00024 -0.00059 1.96572 A63 1.78045 -0.00000 0.00044 0.00062 0.00108 1.78153 A64 1.97076 0.00000 0.00047 -0.00014 0.00033 1.97109 A65 1.91973 0.00002 -0.00072 0.00020 -0.00052 1.91921 A66 1.94967 -0.00014 -0.00010 -0.00032 -0.00043 1.94924 A67 1.94181 0.00014 -0.00013 0.00009 -0.00004 1.94177 A68 1.89982 -0.00001 0.00004 -0.00039 -0.00035 1.89948 A69 1.99527 -0.00026 -0.00055 -0.00020 -0.00076 1.99452 A70 2.09768 0.00001 -0.00004 0.00026 0.00021 2.09790 A71 2.18985 0.00025 0.00061 -0.00007 0.00055 2.19041 A72 2.25819 0.00002 0.00054 -0.00047 0.00006 2.25825 A73 1.87052 0.00006 0.00002 0.00044 0.00046 1.87098 A74 2.15428 -0.00008 -0.00048 0.00005 -0.00043 2.15385 A75 2.11731 0.00002 0.00003 0.00009 0.00012 2.11743 A76 2.17524 0.00014 0.00002 -0.00030 -0.00029 2.17495 A77 1.99063 -0.00015 -0.00005 0.00021 0.00017 1.99080 A78 1.91751 -0.00003 -0.00015 -0.00026 -0.00041 1.91710 A79 2.27607 -0.00009 0.00004 0.00052 0.00055 2.27662 A80 2.08939 0.00012 0.00010 -0.00027 -0.00016 2.08923 A81 1.97467 0.00011 -0.00005 0.00003 -0.00002 1.97465 A82 2.10611 -0.00005 0.00010 0.00013 0.00023 2.10634 A83 2.20238 -0.00006 -0.00005 -0.00015 -0.00020 2.20217 D1 -1.87125 0.00015 -0.00022 0.00526 0.00504 -1.86621 D2 2.48595 0.00017 -0.00018 0.00512 0.00494 2.49089 D3 0.22310 0.00016 0.00165 0.00441 0.00606 0.22916 D4 -3.13103 0.00007 -0.00015 0.00178 0.00162 -3.12940 D5 -1.24114 0.00003 -0.00218 0.00228 0.00010 -1.24104 D6 1.01620 0.00010 -0.00121 0.00310 0.00190 1.01809 D7 2.72146 0.00012 0.00922 -0.00471 0.00451 2.72597 D8 0.80668 0.00005 0.00908 -0.00489 0.00419 0.81087 D9 -1.35641 0.00004 0.00722 -0.00511 0.00211 -1.35430 D10 -2.60105 0.00009 -0.00868 0.00204 -0.00663 -2.60768 D11 -0.77907 -0.00017 -0.00894 -0.00100 -0.00994 -0.78902 D12 1.50360 -0.00018 -0.00931 0.00009 -0.00922 1.49438 D13 -2.22755 -0.00005 -0.02164 0.01026 -0.01137 -2.23892 D14 2.21396 -0.00019 -0.02060 0.01011 -0.01051 2.20346 D15 -0.09813 0.00001 -0.02017 0.01111 -0.00905 -0.10718 D16 0.83020 -0.00019 0.01109 -0.00398 0.00711 0.83731 D17 2.62227 0.00009 0.00919 -0.00252 0.00666 2.62893 D18 -1.37878 -0.00005 0.00970 -0.00384 0.00587 -1.37292 D19 -1.33498 0.00005 -0.00274 0.00199 -0.00076 -1.33574 D20 3.10132 0.00009 -0.00219 0.00149 -0.00070 3.10062 D21 0.90618 0.00008 -0.00267 0.00166 -0.00101 0.90517 D22 0.84755 0.00010 0.00365 -0.00242 0.00123 0.84878 D23 2.72663 0.00001 0.00361 -0.00265 0.00096 2.72759 D24 -1.26188 -0.00003 0.00331 -0.00231 0.00100 -1.26088 D25 -1.75568 -0.00020 0.00169 -0.01409 -0.01240 -1.76808 D26 2.64946 -0.00012 0.00233 -0.01374 -0.01142 2.63804 D27 0.33098 -0.00009 0.00259 -0.01403 -0.01144 0.31954 D28 2.35548 -0.00053 -0.00049 -0.01960 -0.02009 2.33539 D29 0.23298 -0.00024 0.00098 -0.02032 -0.01933 0.21365 D30 -1.83123 -0.00017 0.00044 -0.02023 -0.01979 -1.85102 D31 -1.16832 0.00003 -0.00184 0.00013 -0.00170 -1.17002 D32 -3.09614 -0.00001 -0.00178 -0.00016 -0.00194 -3.09809 D33 1.03442 -0.00003 -0.00186 -0.00015 -0.00200 1.03241 D34 -2.45758 -0.00010 0.00095 0.00276 0.00372 -2.45386 D35 -0.29323 -0.00008 -0.00055 0.00283 0.00228 -0.29096 D36 1.78493 -0.00008 0.00022 0.00287 0.00309 1.78801 D37 1.99491 0.00007 0.00147 -0.00114 0.00034 1.99524 D38 -0.12077 0.00007 0.00119 -0.00187 -0.00068 -0.12144 D39 -2.20502 0.00010 0.00108 -0.00159 -0.00052 -2.20553 D40 0.56153 -0.00016 0.00511 -0.00816 -0.00304 0.55850 D41 -2.60786 -0.00017 0.00581 -0.00858 -0.00277 -2.61062 D42 2.96292 0.00013 0.00499 -0.00223 0.00275 2.96567 D43 -0.20647 0.00012 0.00569 -0.00265 0.00302 -0.20345 D44 0.51101 -0.00012 -0.01554 -0.00158 -0.01711 0.49390 D45 -1.54854 -0.00021 -0.01442 -0.00197 -0.01640 -1.56494 D46 2.57726 -0.00011 -0.01556 -0.00194 -0.01751 2.55976 D47 -2.80075 -0.00002 -0.00068 -0.00116 -0.00183 -2.80258 D48 1.42288 -0.00011 0.00043 -0.00154 -0.00112 1.42176 D49 -0.73450 -0.00001 -0.00071 -0.00152 -0.00222 -0.73672 D50 -0.16589 0.00006 0.01678 0.00019 0.01696 -0.14893 D51 2.99676 0.00002 0.01173 -0.00077 0.01096 3.00772 D52 3.11952 0.00001 0.00417 -0.00028 0.00390 3.12341 D53 -0.00102 -0.00003 -0.00087 -0.00124 -0.00211 -0.00312 D54 -3.00275 -0.00011 -0.01111 0.00046 -0.01067 -3.01342 D55 0.14585 -0.00010 -0.01117 0.00022 -0.01095 0.13490 D56 0.00392 0.00002 0.00068 0.00072 0.00139 0.00531 D57 -3.13067 0.00004 0.00062 0.00048 0.00111 -3.12956 D58 2.99239 0.00005 0.00824 -0.00039 0.00784 3.00023 D59 -0.11970 0.00006 0.00752 0.00005 0.00756 -0.11214 D60 0.31719 -0.00004 -0.00274 0.00199 -0.00074 0.31644 D61 -2.79490 -0.00002 -0.00346 0.00243 -0.00102 -2.79592 D62 -3.04600 -0.00011 -0.01009 -0.00180 -0.01189 -3.05789 D63 0.07148 -0.00007 -0.00432 -0.00070 -0.00501 0.06647 D64 -0.36654 -0.00000 0.00074 -0.00408 -0.00334 -0.36988 D65 2.75094 0.00004 0.00651 -0.00298 0.00353 2.75448 D66 -3.01798 0.00003 -0.00202 0.00190 -0.00012 -3.01810 D67 0.09251 0.00001 -0.00126 0.00142 0.00016 0.09267 D68 3.13348 -0.00008 -0.00711 -0.00183 -0.00894 3.12455 D69 -0.01196 -0.00010 -0.00766 -0.00208 -0.00974 -0.02170 D70 0.00423 -0.00002 -0.00038 -0.00093 -0.00131 0.00292 D71 -3.11465 0.00000 0.00034 -0.00025 0.00009 -3.11456 D72 -0.00503 0.00000 -0.00019 0.00012 -0.00007 -0.00510 D73 3.12909 -0.00002 -0.00013 0.00037 0.00023 3.12932 D74 0.89762 0.00021 -0.00664 0.00264 -0.00400 0.89362 D75 2.95612 0.00025 -0.00631 0.00265 -0.00365 2.95246 D76 -1.16571 0.00011 -0.00633 0.00300 -0.00333 -1.16904 D77 3.00597 0.00003 -0.00782 0.00329 -0.00453 3.00144 D78 -1.21871 0.00007 -0.00749 0.00330 -0.00418 -1.22289 D79 0.94265 -0.00007 -0.00751 0.00365 -0.00386 0.93879 D80 -1.14770 -0.00001 -0.00724 0.00454 -0.00271 -1.15041 D81 0.91079 0.00003 -0.00691 0.00454 -0.00236 0.90843 D82 3.07215 -0.00011 -0.00693 0.00490 -0.00203 3.07012 D83 0.58639 0.00007 -0.00024 -0.00256 -0.00279 0.58359 D84 2.68138 -0.00010 0.00014 -0.00263 -0.00248 2.67889 D85 -1.47581 -0.00009 -0.00001 -0.00308 -0.00308 -1.47890 D86 2.67776 0.00035 -0.00154 -0.00191 -0.00346 2.67430 D87 -1.51044 0.00018 -0.00117 -0.00198 -0.00315 -1.51359 D88 0.61556 0.00019 -0.00131 -0.00243 -0.00375 0.61181 D89 -1.47943 0.00016 -0.00032 -0.00212 -0.00244 -1.48188 D90 0.61556 -0.00001 0.00006 -0.00219 -0.00213 0.61342 D91 2.74155 -0.00000 -0.00009 -0.00264 -0.00273 2.73882 D92 -1.50352 0.00006 -0.00194 -0.00025 -0.00219 -1.50571 D93 0.48118 -0.00000 -0.00147 0.00017 -0.00129 0.47989 D94 2.58433 0.00007 -0.00219 -0.00011 -0.00230 2.58203 D95 2.67695 -0.00023 -0.00226 0.00033 -0.00193 2.67502 D96 -1.62153 -0.00029 -0.00179 0.00075 -0.00104 -1.62257 D97 0.48162 -0.00022 -0.00251 0.00047 -0.00204 0.47958 D98 0.53564 0.00000 -0.00200 -0.00021 -0.00221 0.53343 D99 2.52034 -0.00006 -0.00153 0.00021 -0.00132 2.51903 D100 -1.65969 0.00001 -0.00225 -0.00007 -0.00232 -1.66201 D101 1.41674 -0.00007 0.00127 0.00141 0.00268 1.41941 D102 -0.69297 0.00000 0.00050 0.00136 0.00186 -0.69111 D103 -2.82008 0.00001 0.00061 0.00203 0.00265 -2.81743 D104 -0.63405 -0.00007 0.00110 0.00136 0.00245 -0.63159 D105 -2.74375 -0.00000 0.00033 0.00131 0.00164 -2.74212 D106 1.41232 0.00001 0.00045 0.00197 0.00242 1.41474 D107 -2.72929 -0.00007 0.00175 0.00160 0.00334 -2.72595 D108 1.44419 0.00000 0.00098 0.00155 0.00252 1.44671 D109 -0.68292 0.00001 0.00110 0.00221 0.00331 -0.67961 D110 -0.00193 0.00004 0.00080 0.00139 0.00219 0.00026 D111 3.11975 0.00001 0.00017 0.00080 0.00098 3.12073 D112 -3.12402 -0.00000 -0.00387 0.00051 -0.00337 -3.12739 D113 -0.00234 -0.00003 -0.00451 -0.00008 -0.00459 -0.00692 D114 -0.05904 0.00007 0.00895 0.00043 0.00938 -0.04966 D115 3.10715 0.00010 0.00974 0.00116 0.01090 3.11805 D116 3.08655 0.00009 0.00953 0.00068 0.01021 3.09676 D117 -0.03045 0.00012 0.01031 0.00142 0.01173 -0.01872 Item Value Threshold Converged? Maximum Force 0.001353 0.002500 YES RMS Force 0.000196 0.001667 YES Maximum Displacement 0.107181 0.010000 NO RMS Displacement 0.026384 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.886216 0.000000 3 P 2.762698 5.283786 0.000000 4 O 1.595915 1.673425 4.092596 0.000000 5 O 1.627545 3.790449 1.662186 2.555584 0.000000 6 O 3.975905 1.595436 6.545440 2.494707 4.982405 7 O 1.581109 4.000405 3.258662 2.482142 2.558174 8 O 3.134040 1.596789 5.602110 2.559988 4.407183 9 O 3.293419 5.404181 1.585707 4.625759 2.556513 10 O 4.062883 6.234716 1.587863 5.101830 2.560424 11 O 8.105778 6.116955 10.173239 6.539877 8.529954 12 O 6.100638 4.302604 8.599779 4.615127 7.018741 13 O 1.497151 3.142950 3.161744 2.586982 2.560227 14 O 3.630528 1.471100 5.440102 2.625977 3.980777 15 O 3.070030 5.918554 1.486646 4.518670 2.553660 16 O 9.765870 8.338196 12.478832 8.914716 11.294366 17 N 5.428833 4.215947 8.098317 4.799452 6.990613 18 N 7.880401 6.047468 10.535242 6.526951 9.028881 19 N 6.206372 4.440250 8.965469 5.065188 7.580502 20 N 7.583272 6.189916 10.292035 6.795930 9.128621 21 N 9.566449 7.864113 12.282611 8.369729 10.872967 22 C 5.250410 2.656613 7.646245 3.700087 6.022562 23 C 7.504675 5.582450 10.027081 6.026124 8.445743 24 C 5.911323 3.788138 8.241766 4.323929 6.593929 25 C 7.403490 5.110852 9.653428 5.808333 7.993450 26 C 8.102067 5.784450 10.559609 6.541939 8.923870 27 C 6.395842 4.909689 9.133423 5.529923 7.907080 28 C 7.389409 5.614089 10.125547 6.172645 8.700136 29 C 8.663685 7.163220 11.399306 7.746136 10.163199 30 C 8.518888 6.850913 11.265031 7.406086 9.905100 31 C 9.200140 7.425986 11.859300 7.887772 10.377561 32 H 2.126419 4.851720 2.786528 3.328106 2.615179 33 H 2.660265 2.163699 4.915014 2.634494 3.934236 34 H 4.537101 6.826915 2.145297 5.545062 3.081407 35 H 2.864382 4.814115 2.138107 4.191659 2.626890 36 H 7.872972 6.009165 9.745283 6.341344 8.118659 37 H 4.765135 3.288831 7.433726 4.061775 6.264495 38 H 5.960434 4.942521 8.515090 5.533444 7.545478 39 H 5.343823 3.614249 8.085074 4.124189 6.655913 40 H 5.321228 2.680583 7.461913 3.820309 5.840809 41 H 5.963298 3.234737 8.447963 4.491082 6.867786 42 H 8.050683 6.365092 10.467608 6.599707 8.902923 43 H 5.539572 3.804891 7.657521 3.987227 6.013936 44 H 7.654402 5.153313 9.813681 6.071809 8.156973 45 H 9.156773 6.856532 11.576482 7.590677 9.934099 46 H 8.116562 5.608345 10.649818 6.591477 9.034535 47 H 9.921485 8.148917 12.516570 8.560584 11.005447 6 7 8 9 10 6 O 0.000000 7 O 4.642060 0.000000 8 O 2.471415 4.143921 0.000000 9 O 6.866046 4.184853 5.441449 0.000000 10 O 7.480388 4.574847 6.811941 2.457583 0.000000 11 O 4.867086 8.430066 7.311150 10.858522 10.581422 12 O 2.757413 6.203746 5.078037 9.238077 9.419464 13 O 4.451197 2.650233 2.720499 2.953099 4.586637 14 O 2.616854 4.985561 2.655519 5.391299 6.093180 15 O 6.986992 2.815067 6.068600 2.659405 2.630584 16 O 7.207589 9.588227 7.683704 12.690836 13.814573 17 N 3.701500 5.594458 3.209551 8.140429 9.473013 18 N 4.475753 7.836055 6.343443 11.078850 11.510668 19 N 3.150694 6.302357 4.235314 9.280192 10.138246 20 N 5.241442 7.545221 5.416250 10.429752 11.643734 21 N 6.381035 9.389716 7.809706 12.754812 13.390227 22 C 1.452575 5.968192 3.660185 7.958274 8.397077 23 C 3.997008 7.567969 6.234989 10.644332 10.840606 24 C 2.421383 6.324875 4.882858 8.804096 8.900043 25 C 3.797788 7.864819 6.172499 10.176675 10.206008 26 C 4.286308 8.429727 6.533114 11.047858 11.272459 27 C 3.962153 6.456114 4.233023 9.301163 10.441652 28 C 4.166584 7.364881 5.576528 10.539586 11.239955 29 C 5.997226 8.539792 6.596165 11.641564 12.698349 30 C 5.473234 8.401432 6.615856 11.641250 12.447561 31 C 5.862939 9.059637 7.634632 12.419959 12.852890 32 H 5.601861 0.990775 4.951508 3.845504 4.103763 33 H 3.314334 3.751568 0.991183 4.622024 6.209249 34 H 7.951671 4.753433 7.460458 3.287741 0.972719 35 H 6.291621 3.885613 4.637277 0.983143 3.307354 36 H 4.948546 8.259791 7.344153 10.460123 10.025880 37 H 2.954379 5.179207 2.250726 7.414665 8.754421 38 H 4.617216 6.124399 3.708259 8.423174 9.950884 39 H 2.269475 5.468966 3.647260 8.475276 9.207326 40 H 2.091657 6.249489 3.898527 7.697151 8.056397 41 H 2.051838 6.691062 3.838419 8.628913 9.280175 42 H 4.816861 7.968700 7.114072 11.215392 11.208675 43 H 2.721390 5.901906 5.112806 8.358969 8.188730 44 H 4.042785 8.313054 6.230927 10.204754 10.302350 45 H 5.371469 9.447370 7.619535 12.095929 12.238319 46 H 4.164322 8.556084 6.158330 10.989988 11.442421 47 H 6.559736 9.756533 8.502467 13.150917 13.426807 11 12 13 14 15 11 O 0.000000 12 O 3.089877 0.000000 13 O 9.018205 6.886533 0.000000 14 O 6.247894 5.122603 3.797117 0.000000 15 O 10.634943 8.798258 3.560233 6.386372 0.000000 16 O 8.879850 6.449388 9.745642 9.509661 12.281676 17 N 7.663716 4.783903 5.187798 5.500326 8.080470 18 N 4.359916 2.341344 8.443156 6.982822 10.589514 19 N 5.688374 2.855598 6.446992 5.606322 9.021176 20 N 7.954328 5.191427 7.478617 7.406668 10.176026 21 N 6.407636 4.566555 9.955607 8.894353 12.197162 22 C 3.748988 2.431486 5.751445 3.022267 8.210900 23 C 2.933084 1.428448 8.227336 6.324989 10.204145 24 C 2.460966 1.435383 6.692932 4.227762 8.672842 25 C 1.419704 2.386694 8.137599 5.289946 10.155977 26 C 2.368450 2.360206 8.728197 6.211149 10.932496 27 C 7.072356 4.217871 6.364306 6.148858 9.100077 28 C 5.399811 2.866377 7.751960 6.691466 10.137334 29 C 7.824403 5.288955 8.706689 8.337422 11.259491 30 C 6.520658 4.186878 8.781111 7.955806 11.187617 31 C 5.191535 3.663048 9.743163 8.362148 11.843066 32 H 9.300659 7.157746 2.998938 5.708258 1.978462 33 H 8.146855 5.909747 1.866457 3.040932 5.365953 34 H 10.799714 9.680253 5.238387 6.774049 2.688987 35 H 10.550423 8.758309 2.148040 4.924416 2.985679 36 H 0.970226 3.576583 8.846937 5.979865 10.280223 37 H 7.279023 4.556404 4.488353 4.521192 7.573119 38 H 8.639496 5.782011 5.501090 6.168623 8.454201 39 H 5.217219 2.261684 5.726835 4.821547 8.178678 40 H 3.965050 3.378333 5.795453 2.474933 8.206779 41 H 4.125610 2.757137 6.258111 3.615167 8.996509 42 H 2.838417 2.070839 8.909415 7.093032 10.576042 43 H 2.571240 2.052354 6.511635 4.151317 8.096421 44 H 2.087536 3.300612 8.272866 5.056888 10.458812 45 H 2.498631 3.297310 9.812886 7.216633 11.945821 46 H 3.312981 2.818163 8.560359 6.026940 11.063350 47 H 5.023691 4.106145 10.562559 9.001761 12.511865 16 17 18 19 20 16 O 0.000000 17 N 4.613046 0.000000 18 N 4.600489 4.798997 0.000000 19 N 4.086730 2.328902 2.488844 0.000000 20 N 2.298259 2.317700 4.091058 2.393067 0.000000 21 N 3.062023 5.450663 2.254228 3.578557 3.764299 22 C 7.461092 4.646628 4.160535 3.516443 5.753708 23 C 6.018979 5.438233 1.452631 3.183261 5.245827 24 C 7.550030 5.397709 3.509671 3.752710 6.135825 25 C 7.951467 6.496638 3.685663 4.604889 6.864242 26 C 6.728063 6.103863 2.523062 3.950972 5.969996 27 C 3.476994 1.377177 3.666459 1.395346 1.295966 28 C 3.597507 3.561958 1.375033 1.377996 2.731797 29 C 1.219673 3.634766 3.609339 2.868006 1.414500 30 C 2.384910 4.092776 2.215738 2.426498 2.420670 31 C 4.270955 5.736820 1.396434 3.551014 4.494832 32 H 10.440174 6.452948 8.794712 7.266874 8.411461 33 H 8.342908 3.751299 7.218018 5.062659 6.048756 34 H 14.181913 9.959123 11.783260 10.530968 12.065676 35 H 11.873830 7.294499 10.482544 8.562621 9.599166 36 H 9.669546 8.073550 5.173522 6.258381 8.593188 37 H 5.462020 1.013450 4.989122 2.539122 3.178039 38 H 4.616958 1.011816 5.629219 3.206980 2.426969 39 H 5.056011 2.525277 2.779152 1.013829 3.270182 40 H 8.480972 5.477039 5.184335 4.569880 6.734761 41 H 6.803945 4.326398 3.860029 3.125728 5.182830 42 H 6.601578 6.324020 2.063740 4.088055 6.041355 43 H 8.415403 6.003781 4.332766 4.547970 6.936936 44 H 8.500097 6.861287 4.517616 5.157386 7.342377 45 H 7.150771 7.072629 3.039579 4.856876 6.700062 46 H 6.220021 5.601772 2.637738 3.577777 5.413483 47 H 5.191666 6.777579 2.159836 4.543320 5.573609 21 22 23 24 25 21 N 0.000000 22 C 6.202362 0.000000 23 C 3.634453 3.392605 0.000000 24 C 5.739582 1.524482 2.355559 0.000000 25 C 5.784080 2.542438 2.382749 1.547704 0.000000 26 C 4.402432 3.211943 1.536807 2.383625 1.527603 27 C 4.087142 4.579880 4.549516 5.054755 5.945877 28 C 2.260236 4.182214 2.560529 3.992356 4.483748 29 C 2.592051 6.266128 4.974269 6.371084 6.858207 30 C 1.384102 5.510092 3.639385 5.335142 5.670220 31 C 1.303992 5.508333 2.528937 4.802040 4.713663 32 H 10.315740 6.911140 8.521407 7.257689 8.789057 33 H 8.638070 4.556314 7.120364 5.725970 7.065724 34 H 13.665337 8.865176 11.092122 9.223905 10.532035 35 H 12.076691 7.441285 10.139211 8.380404 9.767619 36 H 7.290831 3.870191 3.726118 2.687721 1.961523 37 H 5.978756 3.963010 5.375079 4.915677 6.067887 38 H 5.991722 5.560658 6.371911 6.383523 7.443502 39 H 4.318646 2.825012 3.028322 3.061396 4.172982 40 H 7.234526 1.093462 4.297311 2.170957 2.880930 41 H 5.688570 1.093739 3.354296 2.175658 2.743498 42 H 3.945391 4.245427 1.096118 2.960714 2.836208 43 H 6.583224 2.153517 3.113087 1.096701 2.199687 44 H 6.507928 2.617228 3.353206 2.209140 1.099927 45 H 4.567434 4.254129 2.204966 3.345481 2.181380 46 H 4.251526 3.101548 2.170058 2.803482 2.178231 47 H 2.130455 6.060836 2.800473 5.149906 4.817494 26 27 28 29 30 26 C 0.000000 27 C 5.272229 0.000000 28 C 3.455662 2.333817 0.000000 29 C 5.722998 2.376541 2.463491 0.000000 30 C 4.449375 2.721211 1.377808 1.470534 0.000000 31 C 3.350724 4.455156 2.193495 3.582114 2.135704 32 H 9.393647 7.362377 8.323746 9.424365 9.329701 33 H 7.480653 4.923963 6.419807 7.297873 7.414546 34 H 11.602322 10.875166 11.572783 13.070089 12.774881 35 H 10.543665 8.497809 9.858909 10.846374 10.917958 36 H 3.225138 7.622357 6.128337 8.575295 7.319305 37 H 5.884665 2.066975 3.898179 4.420470 4.670246 38 H 6.998490 1.993129 4.321372 3.840425 4.608885 39 H 3.844145 2.099080 2.074628 3.839243 3.306101 40 H 3.871319 5.551417 5.255905 7.296807 6.566962 41 H 2.967123 4.115577 3.741062 5.652075 4.960511 42 H 2.180147 5.418623 3.335708 5.637198 4.234410 43 H 3.294451 5.803789 4.849853 7.226582 6.201025 44 H 2.199163 6.409122 5.166900 7.418308 6.325668 45 H 1.091910 6.141353 4.142191 6.260158 4.913998 46 H 1.094787 4.767263 3.195705 5.232168 4.113191 47 H 3.470453 5.519568 3.222931 4.611177 3.193318 31 32 33 34 35 31 C 0.000000 32 H 9.998635 0.000000 33 H 8.499477 4.427426 0.000000 34 H 13.096672 4.182519 6.889767 0.000000 35 H 11.810226 3.705478 3.761711 4.115668 0.000000 36 H 6.088725 9.081709 8.118845 10.226976 10.226963 37 H 6.085415 6.060824 2.900724 9.293649 6.573008 38 H 6.444557 6.905477 4.086861 10.467320 7.527037 39 H 4.043775 6.449582 4.471419 9.583004 7.810382 40 H 6.503521 7.131596 4.707631 8.572701 7.246458 41 H 5.121239 7.652567 4.810209 9.794384 8.026416 42 H 2.701580 8.881173 7.954506 11.373752 10.774226 43 H 5.598902 6.773837 5.835836 8.442640 8.044088 44 H 5.521328 9.226071 7.127922 10.701476 9.794271 45 H 3.449745 10.402489 8.570263 12.540515 11.611244 46 H 3.456375 9.538359 7.138798 11.850298 10.412334 47 H 1.082569 10.683276 9.376525 13.627584 12.588752 36 37 38 39 40 36 H 0.000000 37 H 7.597920 0.000000 38 H 9.058930 1.706117 0.000000 39 H 5.667581 2.429609 3.521719 0.000000 40 H 3.860669 4.680362 6.334754 3.876707 0.000000 41 H 4.432866 3.709352 5.172455 2.726936 1.785070 42 H 3.637437 6.309293 7.261066 3.898240 5.068666 43 H 2.445794 5.476895 6.999864 3.723105 2.462512 44 H 2.339848 6.326312 7.759009 4.752764 2.596931 45 H 3.437432 6.912146 7.938374 4.848724 4.813287 46 H 4.077718 5.376906 6.421944 3.642958 3.775446 47 H 5.952302 7.079086 7.511315 4.924821 6.987977 41 42 43 44 45 41 H 0.000000 42 H 4.357310 0.000000 43 H 3.072352 3.429332 0.000000 44 H 2.687402 3.896121 2.800600 0.000000 45 H 3.988142 2.428196 4.127493 2.710651 0.000000 46 H 2.495833 3.054730 3.855986 2.443744 1.778361 47 H 5.746030 2.600282 5.866210 5.654906 3.255527 46 47 46 H 0.000000 47 H 3.798762 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.367160 -0.536145 -0.343344 2 15 0 1.213451 0.446074 1.308027 3 15 0 6.088891 -0.162940 -0.635572 4 8 0 2.060602 0.355654 -0.132290 5 8 0 4.596173 0.529316 -0.400120 6 8 0 -0.252072 0.707873 0.734338 7 8 0 3.191899 -1.067634 -1.822096 8 8 0 1.109004 -1.081765 1.760281 9 8 0 6.452965 -0.769502 0.783583 10 8 0 7.077679 1.077068 -0.712954 11 8 0 -2.893844 4.610110 -0.483084 12 8 0 -2.326519 1.595109 -0.850848 13 8 0 3.598343 -1.525277 0.756489 14 8 0 1.758753 1.448662 2.236249 15 8 0 6.006934 -1.054139 -1.822654 16 8 0 -5.849985 -3.754561 -0.101961 17 7 0 -1.430021 -2.800353 0.811057 18 7 0 -4.419370 0.546157 -0.890422 19 7 0 -2.800170 -1.044254 0.130915 20 7 0 -3.670367 -3.253674 0.427544 21 7 0 -6.165705 -0.867608 -1.072432 22 6 0 -1.061932 1.814084 1.214338 23 6 0 -3.735708 1.827745 -0.873842 24 6 0 -1.672105 2.533065 0.016508 25 6 0 -2.755800 3.549331 0.450324 26 6 0 -4.025414 2.705302 0.354059 27 6 0 -2.699144 -2.396268 0.460829 28 6 0 -4.020908 -0.669900 -0.387284 29 6 0 -4.955669 -2.926097 -0.063886 30 6 0 -5.092227 -1.528763 -0.501240 31 6 0 -5.741233 0.345398 -1.293415 32 1 0 4.079599 -1.301101 -2.195081 33 1 0 1.988003 -1.535835 1.700074 34 1 0 7.317204 1.286284 -1.632214 35 1 0 5.699449 -1.292451 1.137573 36 1 0 -2.083414 5.143457 -0.473923 37 1 0 -0.817097 -2.140870 1.276338 38 1 0 -1.419995 -3.735011 1.198465 39 1 0 -1.971392 -0.511147 -0.107355 40 1 0 -0.442620 2.494398 1.805342 41 1 0 -1.835427 1.378944 1.853575 42 1 0 -4.005203 2.353079 -1.797353 43 1 0 -0.876223 3.018148 -0.561437 44 1 0 -2.578290 3.932387 1.465999 45 1 0 -4.914852 3.326907 0.232508 46 1 0 -4.152235 2.076563 1.241281 47 1 0 -6.309221 1.148829 -1.744907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2220306 0.0572002 0.0498695 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4058.0827031866 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67152144 A.U. after 11 cycles Convg = 0.7675D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001350694 RMS 0.000232634 Step number 89 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 7.34D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00034 0.00321 0.00355 0.00474 0.00489 Eigenvalues --- 0.00527 0.00625 0.00783 0.00951 0.01232 Eigenvalues --- 0.01293 0.01457 0.01666 0.01941 0.02068 Eigenvalues --- 0.02323 0.02361 0.02655 0.02894 0.03056 Eigenvalues --- 0.03067 0.03177 0.03522 0.03612 0.04019 Eigenvalues --- 0.04396 0.04515 0.04725 0.05128 0.05340 Eigenvalues --- 0.05456 0.05551 0.05659 0.05885 0.06014 Eigenvalues --- 0.06568 0.06602 0.06682 0.07517 0.07765 Eigenvalues --- 0.08436 0.08694 0.10887 0.11816 0.11934 Eigenvalues --- 0.13766 0.14189 0.14372 0.14476 0.15114 Eigenvalues --- 0.15393 0.15483 0.15593 0.15951 0.16000 Eigenvalues --- 0.16088 0.16390 0.16428 0.16780 0.16887 Eigenvalues --- 0.17433 0.17740 0.18205 0.18588 0.19992 Eigenvalues --- 0.20352 0.21025 0.21103 0.21449 0.22063 Eigenvalues --- 0.22840 0.23160 0.23804 0.24330 0.24551 Eigenvalues --- 0.24865 0.24974 0.25129 0.25347 0.25876 Eigenvalues --- 0.26416 0.26940 0.27664 0.27804 0.28844 Eigenvalues --- 0.32905 0.33907 0.34073 0.34273 0.34320 Eigenvalues --- 0.34384 0.34389 0.34495 0.37257 0.37849 Eigenvalues --- 0.38368 0.40410 0.41770 0.42623 0.43634 Eigenvalues --- 0.44097 0.45543 0.48334 0.49426 0.51080 Eigenvalues --- 0.51820 0.53060 0.54825 0.55708 0.56301 Eigenvalues --- 0.59697 0.61203 0.61612 0.62044 0.62787 Eigenvalues --- 0.64491 0.67025 0.70910 0.73965 0.76816 Eigenvalues --- 0.78212 0.79009 0.80434 0.83192 0.92034 Eigenvalues --- 0.93246 0.95454 0.96998 0.98783 0.99799 Eigenvalues --- 1.00682 1.01876 1.05275 1.20338 2.61419 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.14487 0.78220 -0.61889 -0.30818 Cosine: 0.875 > 0.500 Length: 1.070 GDIIS step was calculated using 4 of the last 63 vectors. Iteration 1 RMS(Cart)= 0.08262001 RMS(Int)= 0.00108245 Iteration 2 RMS(Cart)= 0.00429301 RMS(Int)= 0.00001736 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00001725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01584 -0.00066 0.00079 -0.00043 0.00036 3.01621 R2 3.07562 0.00002 -0.00143 -0.00162 -0.00305 3.07256 R3 2.98786 0.00032 -0.00049 0.00073 0.00024 2.98811 R4 2.82920 -0.00007 -0.00024 -0.00038 -0.00062 2.82858 R5 3.16232 -0.00028 0.00132 0.00080 0.00212 3.16444 R6 3.01494 0.00050 -0.00016 0.00021 0.00005 3.01499 R7 3.01749 0.00016 -0.00205 -0.00064 -0.00269 3.01481 R8 2.77998 -0.00009 0.00010 0.00002 0.00012 2.78009 R9 3.14108 -0.00079 -0.00022 -0.00104 -0.00125 3.13982 R10 2.99655 0.00012 -0.00047 -0.00027 -0.00074 2.99581 R11 3.00063 -0.00017 -0.00061 -0.00089 -0.00150 2.99912 R12 2.80935 -0.00019 0.00030 -0.00012 0.00018 2.80954 R13 2.74497 -0.00007 0.00094 0.00149 0.00243 2.74740 R14 1.87229 -0.00046 0.00088 -0.00048 0.00041 1.87270 R15 1.87307 -0.00005 0.00031 -0.00047 -0.00016 1.87291 R16 1.85787 0.00006 -0.00029 0.00012 -0.00017 1.85770 R17 1.83817 0.00001 -0.00006 0.00003 -0.00003 1.83814 R18 2.68285 -0.00005 -0.00016 -0.00030 -0.00046 2.68239 R19 1.83346 0.00000 -0.00003 -0.00002 -0.00005 1.83341 R20 2.69938 0.00049 -0.00119 -0.00042 -0.00162 2.69776 R21 2.71248 0.00040 -0.00002 -0.00007 -0.00009 2.71239 R22 2.30485 -0.00020 0.00034 -0.00008 0.00026 2.30510 R23 2.60249 0.00003 -0.00032 -0.00029 -0.00061 2.60188 R24 1.91514 -0.00014 -0.00041 -0.00063 -0.00105 1.91410 R25 1.91205 -0.00001 -0.00037 -0.00045 -0.00082 1.91124 R26 2.74507 0.00025 0.00147 0.00114 0.00261 2.74768 R27 2.59844 0.00032 0.00002 -0.00009 -0.00006 2.59838 R28 2.63888 0.00009 -0.00045 -0.00012 -0.00057 2.63831 R29 2.63682 0.00021 -0.00156 -0.00135 -0.00290 2.63392 R30 2.60403 -0.00007 0.00020 -0.00026 -0.00005 2.60398 R31 1.91586 -0.00006 -0.00000 -0.00032 -0.00032 1.91554 R32 2.44902 -0.00016 0.00047 0.00046 0.00092 2.44994 R33 2.67302 0.00050 -0.00211 0.00035 -0.00177 2.67124 R34 2.61557 -0.00013 -0.00015 0.00008 -0.00008 2.61549 R35 2.46419 -0.00032 0.00046 0.00010 0.00055 2.46474 R36 2.88085 0.00012 0.00046 -0.00027 0.00019 2.88104 R37 2.06634 -0.00002 -0.00012 -0.00006 -0.00019 2.06616 R38 2.06687 0.00000 -0.00042 -0.00040 -0.00082 2.06605 R39 2.90414 0.00001 0.00043 0.00021 0.00064 2.90479 R40 2.07136 0.00000 -0.00001 0.00002 0.00001 2.07137 R41 2.92474 -0.00017 -0.00015 0.00034 0.00019 2.92493 R42 2.07247 0.00002 -0.00007 0.00006 -0.00001 2.07246 R43 2.88675 -0.00022 0.00020 -0.00014 0.00007 2.88682 R44 2.07856 0.00000 0.00000 -0.00001 -0.00001 2.07855 R45 2.06341 0.00002 -0.00004 0.00003 -0.00001 2.06341 R46 2.06885 -0.00002 0.00012 0.00005 0.00017 2.06901 R47 2.60368 0.00029 -0.00014 -0.00012 -0.00025 2.60343 R48 2.77891 -0.00028 0.00123 0.00061 0.00183 2.78074 R49 2.04576 0.00001 -0.00000 0.00004 0.00004 2.04580 A1 1.83073 0.00003 0.00093 0.00086 0.00180 1.83253 A2 1.79341 0.00011 -0.00107 -0.00043 -0.00150 1.79191 A3 1.98063 0.00005 -0.00057 -0.00038 -0.00096 1.97967 A4 1.84537 -0.00021 0.00060 -0.00038 0.00023 1.84560 A5 1.91934 -0.00005 0.00092 0.00030 0.00122 1.92056 A6 2.07384 0.00006 -0.00064 0.00010 -0.00054 2.07329 A7 1.73594 0.00016 0.00295 0.00415 0.00710 1.74303 A8 1.79793 0.00004 0.00015 -0.00040 -0.00024 1.79770 A9 1.97387 -0.00013 -0.00246 -0.00255 -0.00501 1.96886 A10 1.77089 0.00031 -0.00453 -0.00384 -0.00836 1.76253 A11 2.04378 -0.00016 -0.00059 0.00000 -0.00058 2.04321 A12 2.09166 -0.00014 0.00431 0.00284 0.00714 2.09880 A13 1.81185 0.00002 -0.00082 -0.00047 -0.00129 1.81056 A14 1.81408 -0.00007 0.00010 -0.00041 -0.00030 1.81378 A15 1.88942 0.00006 0.00040 0.00035 0.00075 1.89017 A16 1.77150 0.00002 0.00072 0.00020 0.00091 1.77241 A17 2.09206 -0.00002 0.00011 0.00023 0.00035 2.09241 A18 2.05280 -0.00001 -0.00057 -0.00006 -0.00063 2.05218 A19 2.16334 -0.00007 0.00645 0.00075 0.00720 2.17054 A20 1.99374 -0.00014 0.00155 0.00080 0.00234 1.99608 A21 2.11563 -0.00054 0.00484 0.00225 0.00709 2.12272 A22 1.90920 -0.00009 0.00008 0.00045 0.00053 1.90973 A23 1.94241 -0.00020 0.00423 0.00079 0.00502 1.94742 A24 1.92809 0.00008 0.00030 0.00059 0.00089 1.92898 A25 1.94697 -0.00000 -0.00025 0.00040 0.00015 1.94711 A26 1.90002 0.00001 0.00016 0.00015 0.00031 1.90033 A27 1.93165 -0.00008 0.00125 0.00046 0.00161 1.93326 A28 2.07505 -0.00004 0.00187 0.00208 0.00387 2.07892 A29 1.95794 0.00001 0.00211 0.00182 0.00385 1.96179 A30 2.00350 0.00010 0.00277 0.00231 0.00497 2.00848 A31 2.26489 0.00135 0.00019 0.00059 0.00070 2.26560 A32 2.18418 -0.00121 0.00065 0.00032 0.00090 2.18508 A33 1.82633 -0.00013 0.00004 -0.00018 -0.00016 1.82617 A34 2.00015 0.00001 0.00038 0.00106 0.00142 2.00157 A35 2.10120 0.00001 0.00086 0.00167 0.00248 2.10368 A36 2.08628 -0.00000 0.00058 0.00058 0.00111 2.08738 A37 2.13729 -0.00017 0.00017 -0.00047 -0.00032 2.13697 A38 1.83570 -0.00005 0.00009 -0.00007 0.00002 1.83572 A39 1.89935 0.00064 -0.00012 0.00034 0.00021 1.89956 A40 1.91414 -0.00044 0.00088 -0.00064 0.00024 1.91439 A41 1.85922 -0.00005 -0.00244 -0.00237 -0.00481 1.85441 A42 1.93686 -0.00033 0.00136 0.00126 0.00262 1.93948 A43 1.94314 0.00011 -0.00000 0.00056 0.00055 1.94369 A44 1.90941 0.00008 0.00020 0.00067 0.00087 1.91028 A45 1.89736 0.00070 -0.00008 0.00095 0.00090 1.89826 A46 1.84015 -0.00008 0.00118 0.00047 0.00160 1.84175 A47 1.91151 -0.00015 -0.00048 -0.00097 -0.00144 1.91007 A48 2.00886 -0.00025 -0.00173 -0.00187 -0.00358 2.00528 A49 1.87288 -0.00029 0.00046 0.00062 0.00107 1.87395 A50 1.93174 0.00009 0.00065 0.00077 0.00143 1.93316 A51 1.92739 0.00055 -0.00032 -0.00043 -0.00075 1.92664 A52 1.85378 -0.00015 -0.00044 -0.00018 -0.00065 1.85313 A53 1.87701 -0.00001 -0.00091 -0.00013 -0.00103 1.87598 A54 1.94948 -0.00018 0.00100 0.00139 0.00241 1.95189 A55 1.90944 -0.00020 -0.00014 -0.00011 -0.00027 1.90917 A56 1.94487 0.00001 0.00073 -0.00060 0.00013 1.94500 A57 1.95457 -0.00002 -0.00021 0.00001 -0.00020 1.95437 A58 1.86564 -0.00028 0.00037 0.00042 0.00079 1.86643 A59 1.94184 0.00007 0.00013 0.00031 0.00044 1.94228 A60 1.77367 0.00030 0.00002 -0.00030 -0.00030 1.77336 A61 1.95466 -0.00013 -0.00002 -0.00021 -0.00022 1.95443 A62 1.96572 0.00007 -0.00030 -0.00025 -0.00054 1.96518 A63 1.78153 -0.00001 0.00152 0.00081 0.00228 1.78381 A64 1.97109 -0.00003 -0.00036 0.00003 -0.00031 1.97078 A65 1.91921 0.00004 -0.00013 -0.00002 -0.00014 1.91907 A66 1.94924 -0.00021 -0.00016 -0.00038 -0.00052 1.94872 A67 1.94177 0.00021 0.00001 -0.00009 -0.00007 1.94170 A68 1.89948 0.00000 -0.00076 -0.00029 -0.00107 1.89841 A69 1.99452 0.00007 0.00047 0.00031 0.00077 1.99528 A70 2.09790 -0.00028 -0.00045 -0.00027 -0.00072 2.09717 A71 2.19041 0.00020 0.00000 -0.00004 -0.00004 2.19037 A72 2.25825 0.00045 -0.00002 0.00036 0.00031 2.25856 A73 1.87098 -0.00021 0.00017 0.00026 0.00043 1.87141 A74 2.15385 -0.00024 -0.00008 -0.00059 -0.00068 2.15317 A75 2.11743 -0.00003 0.00061 0.00016 0.00078 2.11821 A76 2.17495 0.00013 -0.00102 -0.00027 -0.00128 2.17367 A77 1.99080 -0.00011 0.00041 0.00011 0.00050 1.99130 A78 1.91710 0.00014 -0.00017 -0.00015 -0.00031 1.91679 A79 2.27662 -0.00045 0.00088 0.00011 0.00099 2.27761 A80 2.08923 0.00031 -0.00070 0.00003 -0.00068 2.08855 A81 1.97465 0.00025 -0.00013 0.00013 0.00002 1.97467 A82 2.10634 -0.00011 0.00021 0.00018 0.00038 2.10673 A83 2.20217 -0.00014 -0.00008 -0.00031 -0.00040 2.20177 D1 -1.86621 0.00014 -0.00337 0.00117 -0.00220 -1.86841 D2 2.49089 0.00032 -0.00395 0.00144 -0.00250 2.48839 D3 0.22916 0.00013 -0.00195 0.00188 -0.00007 0.22909 D4 -3.12940 -0.00003 0.00071 -0.00220 -0.00149 -3.13089 D5 -1.24104 0.00002 0.00011 -0.00248 -0.00237 -1.24341 D6 1.01809 -0.00009 0.00033 -0.00242 -0.00208 1.01601 D7 2.72597 -0.00006 0.00256 0.00214 0.00469 2.73066 D8 0.81087 -0.00007 0.00174 0.00149 0.00322 0.81409 D9 -1.35430 0.00014 0.00044 0.00134 0.00178 -1.35252 D10 -2.60768 -0.00019 0.01833 0.00051 0.01884 -2.58884 D11 -0.78902 0.00019 0.01443 -0.00245 0.01198 -0.77704 D12 1.49438 -0.00004 0.01840 -0.00085 0.01755 1.51193 D13 -2.23892 0.00015 0.06333 0.05075 0.11406 -2.12486 D14 2.20346 -0.00001 0.06344 0.05098 0.11445 2.31790 D15 -0.10718 0.00002 0.06207 0.05053 0.11259 0.00541 D16 0.83731 -0.00022 -0.02216 -0.00583 -0.02799 0.80932 D17 2.62893 0.00005 -0.02028 -0.00263 -0.02290 2.60603 D18 -1.37292 0.00002 -0.02202 -0.00405 -0.02608 -1.39900 D19 -1.33574 -0.00004 -0.00286 0.00067 -0.00218 -1.33792 D20 3.10062 -0.00005 -0.00340 0.00075 -0.00265 3.09797 D21 0.90517 -0.00002 -0.00300 0.00086 -0.00213 0.90304 D22 0.84878 0.00005 0.00572 0.00084 0.00656 0.85535 D23 2.72759 -0.00001 0.00582 0.00033 0.00615 2.73374 D24 -1.26088 -0.00003 0.00579 0.00062 0.00641 -1.25446 D25 -1.76808 -0.00011 -0.01539 -0.00500 -0.02039 -1.78847 D26 2.63804 -0.00012 -0.01478 -0.00444 -0.01921 2.61883 D27 0.31954 -0.00009 -0.01514 -0.00489 -0.02003 0.29951 D28 2.33539 -0.00056 -0.05064 -0.03322 -0.08387 2.25152 D29 0.21365 -0.00027 -0.05278 -0.03460 -0.08737 0.12628 D30 -1.85102 -0.00011 -0.05210 -0.03372 -0.08582 -1.93684 D31 -1.17002 0.00011 -0.00230 -0.00205 -0.00436 -1.17439 D32 -3.09809 -0.00008 -0.00242 -0.00193 -0.00434 -3.10243 D33 1.03241 -0.00002 -0.00238 -0.00209 -0.00446 1.02795 D34 -2.45386 -0.00015 0.01265 0.00687 0.01952 -2.43434 D35 -0.29096 -0.00011 0.01123 0.00545 0.01670 -0.27426 D36 1.78801 -0.00012 0.01241 0.00613 0.01853 1.80654 D37 1.99524 0.00015 -0.00852 -0.00348 -0.01201 1.98324 D38 -0.12144 0.00015 -0.00928 -0.00481 -0.01410 -0.13554 D39 -2.20553 0.00022 -0.00943 -0.00395 -0.01338 -2.21891 D40 0.55850 -0.00005 -0.01324 -0.01025 -0.02352 0.53498 D41 -2.61062 -0.00005 -0.01249 -0.01072 -0.02323 -2.63386 D42 2.96567 0.00008 -0.00380 -0.00155 -0.00532 2.96035 D43 -0.20345 0.00008 -0.00304 -0.00202 -0.00503 -0.20848 D44 0.49390 0.00001 -0.01375 -0.01842 -0.03220 0.46170 D45 -1.56494 -0.00024 -0.01410 -0.01852 -0.03261 -1.59755 D46 2.55976 0.00004 -0.01411 -0.01872 -0.03283 2.52693 D47 -2.80258 0.00005 -0.00594 -0.01125 -0.01720 -2.81978 D48 1.42176 -0.00019 -0.00629 -0.01134 -0.01761 1.40415 D49 -0.73672 0.00009 -0.00630 -0.01154 -0.01783 -0.75456 D50 -0.14893 -0.00007 0.00965 0.00712 0.01677 -0.13216 D51 3.00772 -0.00008 0.00615 0.00496 0.01110 3.01882 D52 3.12341 0.00000 0.00301 0.00104 0.00406 3.12747 D53 -0.00312 -0.00001 -0.00049 -0.00112 -0.00161 -0.00473 D54 -3.01342 -0.00016 -0.00589 -0.00484 -0.01073 -3.02415 D55 0.13490 -0.00012 -0.00609 -0.00500 -0.01110 0.12380 D56 0.00531 0.00002 0.00030 0.00090 0.00120 0.00651 D57 -3.12956 0.00005 0.00009 0.00074 0.00083 -3.12872 D58 3.00023 -0.00001 0.00232 0.00071 0.00304 3.00327 D59 -0.11214 -0.00000 0.00153 0.00121 0.00275 -0.10939 D60 0.31644 -0.00004 -0.00178 -0.00684 -0.00863 0.30781 D61 -2.79592 -0.00003 -0.00258 -0.00634 -0.00892 -2.80485 D62 -3.05789 -0.00002 -0.00427 -0.00359 -0.00786 -3.06575 D63 0.06647 -0.00001 -0.00026 -0.00111 -0.00137 0.06510 D64 -0.36988 0.00001 -0.00013 0.00420 0.00408 -0.36580 D65 2.75448 0.00002 0.00389 0.00668 0.01057 2.76505 D66 -3.01810 0.00001 -0.00083 0.00172 0.00089 -3.01720 D67 0.09267 0.00001 0.00003 0.00120 0.00123 0.09390 D68 3.12455 -0.00003 -0.00239 -0.00386 -0.00625 3.11829 D69 -0.02170 -0.00002 -0.00258 -0.00349 -0.00607 -0.02776 D70 0.00292 0.00002 -0.00035 -0.00045 -0.00080 0.00212 D71 -3.11456 0.00000 -0.00073 -0.00014 -0.00087 -3.11543 D72 -0.00510 -0.00003 0.00002 -0.00029 -0.00026 -0.00537 D73 3.12932 -0.00006 0.00025 -0.00011 0.00013 3.12946 D74 0.89362 0.00044 -0.00545 0.00674 0.00130 0.89491 D75 2.95246 0.00049 -0.00557 0.00711 0.00153 2.95399 D76 -1.16904 0.00024 -0.00406 0.00723 0.00317 -1.16587 D77 3.00144 0.00010 -0.00359 0.00696 0.00338 3.00482 D78 -1.22289 0.00016 -0.00371 0.00733 0.00361 -1.21929 D79 0.93879 -0.00009 -0.00220 0.00745 0.00525 0.94404 D80 -1.15041 0.00005 -0.00239 0.00910 0.00673 -1.14369 D81 0.90843 0.00010 -0.00251 0.00947 0.00696 0.91539 D82 3.07012 -0.00015 -0.00099 0.00959 0.00860 3.07872 D83 0.58359 0.00004 -0.00849 -0.00369 -0.01219 0.57141 D84 2.67889 -0.00023 -0.00793 -0.00363 -0.01157 2.66733 D85 -1.47890 -0.00021 -0.00925 -0.00400 -0.01325 -1.49215 D86 2.67430 0.00072 -0.00878 -0.00326 -0.01204 2.66226 D87 -1.51359 0.00045 -0.00822 -0.00320 -0.01142 -1.52501 D88 0.61181 0.00046 -0.00954 -0.00358 -0.01311 0.59870 D89 -1.48188 0.00022 -0.00894 -0.00321 -0.01214 -1.49402 D90 0.61342 -0.00005 -0.00837 -0.00315 -0.01152 0.60190 D91 2.73882 -0.00003 -0.00969 -0.00352 -0.01320 2.72562 D92 -1.50571 0.00013 0.00301 0.00180 0.00481 -1.50090 D93 0.47989 -0.00004 0.00336 0.00213 0.00548 0.48537 D94 2.58203 0.00015 0.00301 0.00155 0.00456 2.58659 D95 2.67502 -0.00034 0.00310 0.00165 0.00475 2.67977 D96 -1.62257 -0.00051 0.00346 0.00198 0.00542 -1.61715 D97 0.47958 -0.00032 0.00310 0.00140 0.00450 0.48408 D98 0.53343 0.00004 0.00204 0.00122 0.00326 0.53670 D99 2.51903 -0.00013 0.00240 0.00155 0.00393 2.52296 D100 -1.66201 0.00006 0.00204 0.00097 0.00301 -1.65900 D101 1.41941 -0.00010 0.00291 0.00098 0.00389 1.42330 D102 -0.69111 0.00004 0.00251 0.00065 0.00317 -0.68794 D103 -2.81743 0.00003 0.00360 0.00136 0.00495 -2.81248 D104 -0.63159 -0.00011 0.00299 0.00094 0.00394 -0.62766 D105 -2.74212 0.00003 0.00259 0.00061 0.00321 -2.73890 D106 1.41474 0.00003 0.00368 0.00132 0.00500 1.41974 D107 -2.72595 -0.00016 0.00314 0.00150 0.00464 -2.72131 D108 1.44671 -0.00002 0.00274 0.00117 0.00392 1.45063 D109 -0.67961 -0.00002 0.00383 0.00188 0.00571 -0.67391 D110 0.00026 -0.00001 0.00054 0.00101 0.00155 0.00181 D111 3.12073 -0.00000 0.00090 0.00074 0.00164 3.12237 D112 -3.12739 -0.00002 -0.00271 -0.00100 -0.00370 -3.13109 D113 -0.00692 -0.00002 -0.00235 -0.00126 -0.00361 -0.01053 D114 -0.04966 0.00006 0.00389 0.00354 0.00743 -0.04223 D115 3.11805 0.00004 0.00347 0.00388 0.00734 3.12539 D116 3.09676 0.00005 0.00408 0.00315 0.00723 3.10399 D117 -0.01872 0.00003 0.00366 0.00349 0.00714 -0.01157 Item Value Threshold Converged? Maximum Force 0.001351 0.002500 YES RMS Force 0.000233 0.001667 YES Maximum Displacement 0.325424 0.010000 NO RMS Displacement 0.083008 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.892893 0.000000 3 P 2.762878 5.292223 0.000000 4 O 1.596108 1.674549 4.093524 0.000000 5 O 1.625929 3.797895 1.661523 2.556210 0.000000 6 O 3.980955 1.595464 6.556054 2.503078 4.995295 7 O 1.581237 4.002348 3.261277 2.480906 2.557196 8 O 3.137203 1.595366 5.603270 2.559545 4.406823 9 O 3.293944 5.412993 1.585315 4.625291 2.554386 10 O 4.061062 6.241403 1.587067 5.100612 2.558971 11 O 7.936577 6.082653 9.964491 6.392911 8.335258 12 O 5.999517 4.278339 8.491366 4.529358 6.919062 13 O 1.496822 3.152156 3.162739 2.586063 2.559700 14 O 3.641472 1.471161 5.456542 2.622658 3.992561 15 O 3.071191 5.926946 1.486743 4.521451 2.553873 16 O 9.819345 8.332361 12.540859 8.941436 11.337997 17 N 5.525238 4.216789 8.198113 4.864959 7.074405 18 N 7.829652 6.034618 10.474743 6.480576 8.971228 19 N 6.215665 4.433078 8.974038 5.064916 7.583533 20 N 7.653656 6.185870 10.370216 6.836791 9.188298 21 N 9.550646 7.853044 12.260941 8.348826 10.848024 22 C 5.221405 2.663020 7.614258 3.660373 5.985914 23 C 7.411900 5.565945 9.918565 5.945478 8.344924 24 C 5.799583 3.760104 8.119830 4.218028 6.475668 25 C 7.292506 5.096944 9.516885 5.701526 7.859896 26 C 8.027433 5.785762 10.462122 6.466501 8.826865 27 C 6.454365 4.905302 9.195482 5.565205 7.955678 28 C 7.376370 5.604252 10.108967 6.154389 8.680339 29 C 8.707460 7.156351 11.448411 7.767286 10.197418 30 C 8.525376 6.841833 11.270212 7.401346 9.903024 31 C 9.154682 7.412963 11.802480 7.845724 10.323222 32 H 2.127058 4.855857 2.791494 3.328386 2.616455 33 H 2.655096 2.165763 4.912701 2.626038 3.929433 34 H 4.542283 6.843419 2.144659 5.555103 3.089507 35 H 2.867861 4.827470 2.138298 4.194859 2.628023 36 H 7.681940 5.966671 9.508923 6.178412 7.899037 37 H 4.842563 3.280634 7.510964 4.108253 6.326766 38 H 6.085338 4.940863 8.649818 5.612487 7.654634 39 H 5.333151 3.605245 8.074135 4.113631 6.644793 40 H 5.286828 2.683174 7.423506 3.772013 5.795528 41 H 5.982735 3.272491 8.462559 4.489085 6.871358 42 H 7.921194 6.339825 10.316757 6.496946 8.768906 43 H 5.365064 3.745557 7.472951 3.830563 5.837962 44 H 7.567939 5.153143 9.700265 5.980043 8.040893 45 H 9.068131 6.856591 11.457616 7.504423 9.818183 46 H 8.096435 5.634464 10.611330 6.556567 8.987989 47 H 9.857757 8.135133 12.436088 8.505989 10.931556 6 7 8 9 10 6 O 0.000000 7 O 4.639646 0.000000 8 O 2.461870 4.148839 0.000000 9 O 6.874316 4.188963 5.441345 0.000000 10 O 7.493532 4.573873 6.810762 2.457577 0.000000 11 O 4.868710 8.193289 7.314357 10.707772 10.354144 12 O 2.758169 6.059649 5.068621 9.154143 9.311724 13 O 4.451357 2.649639 2.723153 2.956255 4.587735 14 O 2.616470 4.989011 2.659783 5.413634 6.106218 15 O 6.994849 2.820101 6.072368 2.659410 2.629476 16 O 7.164822 9.660726 7.711280 12.751945 13.863653 17 N 3.661036 5.727080 3.224178 8.223232 9.561080 18 N 4.457532 7.754998 6.361960 11.040498 11.442616 19 N 3.114648 6.309027 4.257678 9.294108 10.139342 20 N 5.196538 7.642558 5.441560 10.500890 11.709233 21 N 6.351916 9.359360 7.833268 12.748588 13.358010 22 C 1.453864 5.913345 3.702088 7.950628 8.356533 23 C 3.991451 7.427464 6.249342 10.569317 10.724804 24 C 2.422682 6.170690 4.882088 8.715343 8.773289 25 C 3.800725 7.700491 6.207417 10.090758 10.050945 26 C 4.286899 8.305138 6.591895 10.998483 11.154721 27 C 3.918454 6.535308 4.255493 9.357143 10.492966 28 C 4.136380 7.338845 5.598899 10.535421 11.215290 29 C 5.955158 8.598236 6.621925 11.690731 12.735559 30 C 5.438473 8.404093 6.640699 11.655512 12.442489 31 C 5.842102 8.985687 7.654862 12.385590 12.786555 32 H 5.601428 0.990990 4.956083 3.851777 4.105688 33 H 3.303111 3.745171 0.991099 4.622724 6.206655 34 H 7.976783 4.758238 7.467154 3.283637 0.972700 35 H 6.301285 3.890973 4.640682 0.983053 3.308491 36 H 4.952921 8.000676 7.332759 10.283446 9.770331 37 H 2.900387 5.280637 2.271267 7.483044 8.818624 38 H 4.570794 6.300416 3.721617 8.536137 10.069538 39 H 2.245016 5.450112 3.654387 8.468180 9.193905 40 H 2.092878 6.189749 3.937902 7.687035 8.007210 41 H 2.049050 6.683893 3.936746 8.674146 9.278047 42 H 4.815645 7.777887 7.107155 11.101311 11.055051 43 H 2.720736 5.680503 5.063825 8.207437 8.007640 44 H 4.047619 8.176549 6.292751 10.147297 10.163147 45 H 5.372053 9.301211 7.681520 12.033275 12.094843 46 H 4.169492 8.495929 6.258004 10.998281 11.378616 47 H 6.545062 9.655353 8.521290 13.098398 13.336152 11 12 13 14 15 11 O 0.000000 12 O 3.086171 0.000000 13 O 8.910393 6.811649 0.000000 14 O 6.232753 5.111445 3.820603 0.000000 15 O 10.391429 8.667983 3.559197 6.401281 0.000000 16 O 8.889754 6.445027 9.803179 9.482276 12.363957 17 N 7.658893 4.773510 5.269996 5.478112 8.207308 18 N 4.366897 2.342535 8.416370 6.968090 10.516264 19 N 5.689609 2.846773 6.463993 5.588199 9.033495 20 N 7.957396 5.184121 7.546982 7.379539 10.278095 21 N 6.418950 4.567564 9.957322 8.872835 12.172986 22 C 3.751343 2.430900 5.755552 3.028057 8.169867 23 C 2.938861 1.427591 8.170558 6.316387 10.072327 24 C 2.460692 1.435337 6.620937 4.214490 8.530480 25 C 1.419461 2.386160 8.085295 5.285691 9.995485 26 C 2.368980 2.361247 8.709886 6.213902 10.814127 27 C 7.071560 4.208174 6.420071 6.124648 9.180531 28 C 5.405448 2.861817 7.753757 6.673105 10.118740 29 C 7.832199 5.284149 8.754741 8.310841 11.325072 30 C 6.529153 4.184175 8.799550 7.933249 11.197043 31 C 5.202415 3.666302 9.721420 8.344609 11.774580 32 H 9.047643 7.009534 2.998119 5.716319 1.985142 33 H 8.116903 5.872746 1.864589 3.059359 5.362445 34 H 10.552917 9.572175 5.241813 6.795251 2.684952 35 H 10.430529 8.686653 2.153365 4.953995 2.983925 36 H 0.970201 3.575152 8.717869 5.960235 10.008124 37 H 7.266942 4.535407 4.563383 4.492739 7.671388 38 H 8.633990 5.771267 5.612201 6.137788 8.627992 39 H 5.210958 2.251245 5.719530 4.808121 8.166364 40 H 3.971164 3.379201 5.799777 2.479577 8.159696 41 H 4.131037 2.753640 6.320662 3.639969 9.005194 42 H 2.854850 2.069070 8.815000 7.084955 10.391068 43 H 2.571976 2.051557 6.375730 4.119747 7.885971 44 H 2.087627 3.301104 8.253339 5.061261 10.325546 45 H 2.497864 3.295635 9.787862 7.219985 11.801630 46 H 3.312706 2.825964 8.599156 6.042830 11.012595 47 H 5.036667 4.112669 10.527055 8.986635 12.413654 16 17 18 19 20 16 O 0.000000 17 N 4.612208 0.000000 18 N 4.600912 4.799063 0.000000 19 N 4.085715 2.327919 2.488974 0.000000 20 N 2.298041 2.317356 4.091481 2.392096 0.000000 21 N 3.062656 5.450914 2.254230 3.578004 3.764878 22 C 7.429644 4.630150 4.141396 3.497590 5.725168 23 C 6.021664 5.437699 1.454011 3.184342 5.247298 24 C 7.538353 5.382718 3.505124 3.741035 6.121479 25 C 7.954576 6.500828 3.684450 4.610638 6.867286 26 C 6.741311 6.124823 2.521629 3.971108 5.987491 27 C 3.477000 1.376855 3.666208 1.393812 1.296455 28 C 3.597495 3.561805 1.375002 1.377969 2.732031 29 C 1.219809 3.633438 3.610192 2.866742 1.413562 30 C 2.385115 4.092783 2.215957 2.425915 2.421100 31 C 4.271738 5.737025 1.396134 3.550673 4.495436 32 H 10.519778 6.589845 8.709019 7.274053 8.515709 33 H 8.379833 3.787172 7.218768 5.079873 6.087635 34 H 14.243549 10.064366 11.715334 10.540516 12.145914 35 H 11.937983 7.375538 10.457139 8.582756 9.671672 36 H 9.675722 8.062287 5.181081 6.255494 8.591158 37 H 5.466961 1.012897 4.985430 2.536574 3.182579 38 H 4.620337 1.011383 5.630419 3.206613 2.430147 39 H 5.056473 2.525534 2.779823 1.013659 3.271098 40 H 8.445106 5.454708 5.166063 4.549460 6.701302 41 H 6.766156 4.325230 3.829554 3.112944 5.155568 42 H 6.599885 6.312415 2.065720 4.079822 6.035228 43 H 8.402195 5.972131 4.334020 4.526997 6.915016 44 H 8.500777 6.872160 4.512135 5.166831 7.346544 45 H 7.175805 7.098783 3.042545 4.881364 6.726767 46 H 6.233839 5.642995 2.630775 3.613995 5.441259 47 H 5.192339 6.778058 2.159815 4.543253 5.574267 21 22 23 24 25 21 N 0.000000 22 C 6.173979 0.000000 23 C 3.636671 3.386361 0.000000 24 C 5.732654 1.524581 2.356129 0.000000 25 C 5.781913 2.544683 2.385235 1.547805 0.000000 26 C 4.400309 3.210182 1.537147 2.383434 1.527638 27 C 4.087275 4.555996 4.549539 5.039733 5.949262 28 C 2.259845 4.159413 2.562180 3.983204 4.486631 29 C 2.593493 6.235728 4.976866 6.359022 6.861011 30 C 1.384059 5.481754 3.641641 5.325457 5.671326 31 C 1.304284 5.484598 2.530496 4.797962 4.709629 32 H 10.283116 6.857473 8.373504 7.099904 8.616272 33 H 8.652708 4.587987 7.109176 5.700467 7.076998 34 H 13.636753 8.826171 10.970554 9.094058 10.363914 35 H 12.080871 7.448345 10.081775 8.309004 9.709123 36 H 7.302092 3.875272 3.733399 2.689573 1.961493 37 H 5.978741 3.945244 5.369392 4.892161 6.069590 38 H 5.994658 5.537479 6.371934 6.365502 7.445464 39 H 4.319885 2.815910 3.026437 3.049676 4.175666 40 H 7.204731 1.093364 4.293441 2.172848 2.883909 41 H 5.645059 1.093307 3.342330 2.175813 2.749662 42 H 3.950395 4.246341 1.096121 2.968792 2.846329 43 H 6.583832 2.153405 3.117604 1.096698 2.199866 44 H 6.498502 2.621331 3.354237 2.209069 1.099924 45 H 4.573524 4.253400 2.205047 3.344567 2.181037 46 H 4.237492 3.101735 2.170323 2.805978 2.178279 47 H 2.130523 6.039952 2.801884 5.149385 4.811073 26 27 28 29 30 26 C 0.000000 27 C 5.291277 0.000000 28 C 3.468031 2.333563 0.000000 29 C 5.736970 2.375924 2.463739 0.000000 30 C 4.457812 2.721327 1.377675 1.471505 0.000000 31 C 3.340881 4.455082 2.193094 3.583509 2.135909 32 H 9.261767 7.445335 8.296620 9.487750 9.332852 33 H 7.519630 4.955754 6.432565 7.329891 7.435430 34 H 11.472357 10.940050 11.553344 13.118994 12.776844 35 H 10.520674 8.555865 9.863711 10.899422 10.939922 36 H 3.225697 7.616234 6.131748 8.579281 7.325658 37 H 5.906741 2.068517 3.896659 4.423386 4.671219 38 H 7.018840 1.994999 4.322803 3.842648 4.611602 39 H 3.859882 2.098984 2.075113 3.839707 3.307145 40 H 3.868846 5.523397 5.232685 7.262601 6.536729 41 H 2.966066 4.098731 3.712782 5.616346 4.922611 42 H 2.181480 5.409300 3.331579 5.634729 4.233740 43 H 3.295414 5.777807 4.839552 7.212042 6.192883 44 H 2.198808 6.416194 5.168896 7.419367 6.323263 45 H 1.091907 6.167105 4.160745 6.284705 4.931579 46 H 1.094875 4.802078 3.213002 5.249185 4.119839 47 H 3.450364 5.519620 3.222699 4.612563 3.193448 31 32 33 34 35 31 C 0.000000 32 H 9.919130 0.000000 33 H 8.503806 4.421587 0.000000 34 H 13.029991 4.187400 6.891570 0.000000 35 H 11.789236 3.711139 3.765702 4.113865 0.000000 36 H 6.101190 8.804023 8.071906 9.950818 10.082484 37 H 6.083096 6.165561 2.944592 9.371338 6.643986 38 H 6.446710 7.091738 4.134633 10.605880 7.636834 39 H 4.044727 6.430240 4.466633 9.578465 7.807953 40 H 6.479815 7.073198 4.741900 8.523944 7.253344 41 H 5.081272 7.647688 4.903780 9.790651 8.090264 42 H 2.709966 8.677866 7.914475 11.210884 10.677988 43 H 5.605130 6.547180 5.753889 8.259537 7.908343 44 H 5.509306 9.082471 7.173069 10.547377 9.767941 45 H 3.444821 10.245704 8.611114 12.379579 11.579090 46 H 3.431803 9.474854 7.227729 11.776194 10.447451 47 H 1.082590 10.573456 9.375680 13.533093 12.552151 36 37 38 39 40 36 H 0.000000 37 H 7.577208 0.000000 38 H 9.045885 1.707993 0.000000 39 H 5.657909 2.420222 3.521820 0.000000 40 H 3.870363 4.656803 6.303674 3.865600 0.000000 41 H 4.441012 3.720481 5.163584 2.729157 1.785186 42 H 3.657004 6.291075 7.251070 3.885903 5.075061 43 H 2.448878 5.429781 6.965300 3.698727 2.466437 44 H 2.338681 6.339340 7.766309 4.760985 2.599976 45 H 3.436223 6.939690 7.965920 4.864971 4.812602 46 H 4.077223 5.425715 6.461042 3.677381 3.770931 47 H 5.969164 7.076267 7.513591 4.926101 6.967577 41 42 43 44 45 41 H 0.000000 42 H 4.350919 0.000000 43 H 3.072366 3.444166 0.000000 44 H 2.699317 3.905059 2.799503 0.000000 45 H 3.989551 2.426807 4.127531 2.711361 0.000000 46 H 2.496848 3.053920 3.858531 2.441725 1.777751 47 H 5.706391 2.615468 5.880436 5.638013 3.234471 46 47 46 H 0.000000 47 H 3.759612 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.348947 -0.535139 -0.367807 2 15 0 1.203134 0.310195 1.378539 3 15 0 6.068063 -0.138929 -0.655762 4 8 0 2.044614 0.334918 -0.069015 5 8 0 4.577924 0.529255 -0.349700 6 8 0 -0.272834 0.590873 0.841654 7 8 0 3.155238 -0.941129 -1.883710 8 8 0 1.113337 -1.246719 1.714918 9 8 0 6.446154 -0.855918 0.706661 10 8 0 7.053825 1.104827 -0.644596 11 8 0 -2.681807 4.623772 -0.437764 12 8 0 -2.243738 1.591392 -0.808192 13 8 0 3.589308 -1.613365 0.642210 14 8 0 1.745461 1.252534 2.369595 15 8 0 5.975207 -0.932450 -1.909598 16 8 0 -5.967293 -3.632904 -0.191554 17 7 0 -1.531958 -2.846568 0.799374 18 7 0 -4.375894 0.625496 -0.899980 19 7 0 -2.827452 -1.036872 0.116806 20 7 0 -3.781167 -3.214746 0.380278 21 7 0 -6.170265 -0.721228 -1.119350 22 6 0 -1.048254 1.730529 1.303852 23 6 0 -3.640591 1.879518 -0.869861 24 6 0 -1.578137 2.489309 0.092315 25 6 0 -2.627474 3.553989 0.493623 26 6 0 -3.930999 2.770786 0.348385 27 6 0 -2.779877 -2.393033 0.435047 28 6 0 -4.026897 -0.611580 -0.411644 29 6 0 -5.045342 -2.836817 -0.126860 30 6 0 -5.127541 -1.429017 -0.547178 31 6 0 -5.699575 0.478681 -1.318913 32 1 0 4.037698 -1.146422 -2.285183 33 1 0 1.987961 -1.696859 1.593738 34 1 0 7.297496 1.375930 -1.546413 35 1 0 5.699145 -1.411349 1.022680 36 1 0 -1.849580 5.120550 -0.394195 37 1 0 -0.892185 -2.211395 1.261115 38 1 0 -1.558634 -3.782051 1.182853 39 1 0 -1.977358 -0.528143 -0.097759 40 1 0 -0.421900 2.373306 1.928323 41 1 0 -1.864177 1.321538 1.905779 42 1 0 -3.862530 2.411453 -1.802207 43 1 0 -0.738537 2.938965 -0.451401 44 1 0 -2.468284 3.923547 1.517301 45 1 0 -4.784786 3.434178 0.196010 46 1 0 -4.120714 2.149107 1.229450 47 1 0 -6.233672 1.308309 -1.764402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2226926 0.0573285 0.0502351 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4061.4565281169 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67151853 A.U. after 12 cycles Convg = 0.9421D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002178236 RMS 0.000397839 Step number 90 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.10D-02 RLast= 2.75D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00158 0.00319 0.00355 0.00450 0.00473 Eigenvalues --- 0.00525 0.00565 0.00769 0.00956 0.01218 Eigenvalues --- 0.01296 0.01415 0.01665 0.01923 0.02070 Eigenvalues --- 0.02323 0.02362 0.02656 0.02899 0.03055 Eigenvalues --- 0.03068 0.03177 0.03504 0.03608 0.04014 Eigenvalues --- 0.04405 0.04510 0.04683 0.05126 0.05344 Eigenvalues --- 0.05450 0.05551 0.05658 0.05892 0.06011 Eigenvalues --- 0.06580 0.06614 0.06667 0.07523 0.07778 Eigenvalues --- 0.08433 0.08689 0.10883 0.11825 0.11936 Eigenvalues --- 0.13797 0.14165 0.14384 0.14490 0.15113 Eigenvalues --- 0.15358 0.15472 0.15582 0.15952 0.16004 Eigenvalues --- 0.16086 0.16380 0.16459 0.16753 0.16880 Eigenvalues --- 0.17438 0.17757 0.18091 0.18566 0.19966 Eigenvalues --- 0.20326 0.21031 0.21087 0.21455 0.22036 Eigenvalues --- 0.22763 0.23151 0.23811 0.24278 0.24548 Eigenvalues --- 0.24866 0.24974 0.25107 0.25339 0.25881 Eigenvalues --- 0.26400 0.27012 0.27692 0.27795 0.28837 Eigenvalues --- 0.32855 0.33908 0.34072 0.34273 0.34318 Eigenvalues --- 0.34381 0.34396 0.34494 0.37259 0.37730 Eigenvalues --- 0.38350 0.40408 0.41770 0.42635 0.43640 Eigenvalues --- 0.44090 0.45536 0.48063 0.49516 0.51080 Eigenvalues --- 0.51820 0.52635 0.54750 0.55703 0.56302 Eigenvalues --- 0.59575 0.61202 0.61570 0.61879 0.62807 Eigenvalues --- 0.64451 0.67016 0.70976 0.73976 0.76784 Eigenvalues --- 0.78016 0.79069 0.80429 0.82460 0.92044 Eigenvalues --- 0.93243 0.95428 0.97043 0.98816 0.99811 Eigenvalues --- 1.00665 1.01865 1.05325 1.20133 2.26143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.59689 0.56242 -0.72864 0.49525 -0.18423 DIIS coeff's: 0.23857 0.00439 0.01534 Cosine: 0.867 > 0.500 Length: 1.721 GDIIS step was calculated using 8 of the last 64 vectors. Iteration 1 RMS(Cart)= 0.06355834 RMS(Int)= 0.00073126 Iteration 2 RMS(Cart)= 0.00188405 RMS(Int)= 0.00001084 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01621 -0.00126 -0.00062 -0.00031 -0.00093 3.01528 R2 3.07256 0.00070 0.00165 0.00046 0.00211 3.07467 R3 2.98811 0.00052 0.00036 -0.00007 0.00029 2.98839 R4 2.82858 0.00036 0.00013 0.00014 0.00027 2.82885 R5 3.16444 -0.00022 -0.00275 0.00018 -0.00257 3.16186 R6 3.01499 0.00030 0.00030 0.00027 0.00057 3.01556 R7 3.01481 -0.00005 0.00299 -0.00026 0.00273 3.01753 R8 2.78009 -0.00028 -0.00011 -0.00007 -0.00019 2.77990 R9 3.13982 -0.00053 -0.00014 -0.00112 -0.00125 3.13857 R10 2.99581 0.00043 0.00040 0.00013 0.00053 2.99634 R11 2.99912 0.00040 0.00053 -0.00003 0.00050 2.99962 R12 2.80954 -0.00037 -0.00022 0.00002 -0.00020 2.80933 R13 2.74740 -0.00078 -0.00101 -0.00037 -0.00138 2.74602 R14 1.87270 -0.00084 -0.00081 -0.00004 -0.00085 1.87185 R15 1.87291 0.00006 -0.00057 0.00000 -0.00057 1.87234 R16 1.85770 0.00007 0.00026 0.00010 0.00036 1.85806 R17 1.83814 0.00000 0.00003 0.00002 0.00006 1.83819 R18 2.68239 -0.00000 0.00013 -0.00016 -0.00003 2.68236 R19 1.83341 -0.00001 0.00002 -0.00001 0.00002 1.83343 R20 2.69776 0.00084 0.00106 0.00009 0.00115 2.69891 R21 2.71239 0.00067 -0.00019 0.00016 -0.00003 2.71237 R22 2.30510 -0.00023 -0.00041 -0.00016 -0.00057 2.30453 R23 2.60188 -0.00021 0.00088 0.00038 0.00126 2.60314 R24 1.91410 0.00003 0.00050 0.00009 0.00059 1.91469 R25 1.91124 0.00015 0.00039 0.00006 0.00045 1.91169 R26 2.74768 0.00030 -0.00165 0.00007 -0.00157 2.74611 R27 2.59838 0.00059 -0.00007 0.00012 0.00004 2.59842 R28 2.63831 0.00022 0.00040 0.00003 0.00042 2.63873 R29 2.63392 0.00089 0.00133 0.00026 0.00159 2.63551 R30 2.60398 -0.00023 -0.00021 -0.00004 -0.00025 2.60373 R31 1.91554 -0.00014 0.00012 0.00005 0.00016 1.91570 R32 2.44994 -0.00036 -0.00060 -0.00017 -0.00077 2.44917 R33 2.67124 0.00072 0.00249 0.00086 0.00336 2.67460 R34 2.61549 -0.00026 0.00023 0.00012 0.00035 2.61585 R35 2.46474 -0.00053 -0.00044 -0.00008 -0.00052 2.46422 R36 2.88104 0.00027 -0.00035 0.00037 0.00002 2.88106 R37 2.06616 0.00003 0.00022 0.00003 0.00024 2.06640 R38 2.06605 0.00009 0.00052 0.00005 0.00057 2.06662 R39 2.90479 0.00002 -0.00051 -0.00019 -0.00070 2.90408 R40 2.07137 -0.00004 0.00002 -0.00005 -0.00003 2.07134 R41 2.92493 -0.00042 0.00030 -0.00028 0.00002 2.92494 R42 2.07246 0.00002 0.00005 0.00004 0.00009 2.07255 R43 2.88682 -0.00028 -0.00009 -0.00001 -0.00011 2.88671 R44 2.07855 0.00001 0.00002 0.00001 0.00004 2.07859 R45 2.06341 0.00003 0.00001 0.00006 0.00007 2.06348 R46 2.06901 -0.00012 -0.00010 -0.00017 -0.00027 2.06874 R47 2.60343 0.00052 0.00012 0.00003 0.00015 2.60358 R48 2.78074 -0.00061 -0.00132 -0.00025 -0.00156 2.77918 R49 2.04580 -0.00001 0.00000 0.00001 0.00001 2.04581 A1 1.83253 -0.00020 -0.00104 -0.00004 -0.00108 1.83145 A2 1.79191 0.00041 0.00057 0.00042 0.00100 1.79291 A3 1.97967 -0.00003 0.00053 0.00045 0.00099 1.98066 A4 1.84560 -0.00028 -0.00033 -0.00059 -0.00092 1.84468 A5 1.92056 -0.00005 -0.00079 -0.00064 -0.00143 1.91913 A6 2.07329 0.00011 0.00084 0.00035 0.00118 2.07448 A7 1.74303 0.00051 -0.00502 0.00010 -0.00492 1.73811 A8 1.79770 -0.00012 -0.00014 0.00038 0.00022 1.79792 A9 1.96886 -0.00002 0.00420 -0.00031 0.00389 1.97275 A10 1.76253 0.00041 0.00568 -0.00015 0.00552 1.76805 A11 2.04321 -0.00026 0.00110 -0.00040 0.00069 2.04390 A12 2.09880 -0.00035 -0.00585 0.00042 -0.00543 2.09337 A13 1.81056 0.00016 0.00075 0.00030 0.00105 1.81160 A14 1.81378 -0.00013 0.00007 -0.00004 0.00002 1.81380 A15 1.89017 -0.00006 -0.00027 0.00016 -0.00011 1.89006 A16 1.77241 0.00004 -0.00082 0.00047 -0.00036 1.77206 A17 2.09241 -0.00007 -0.00022 -0.00020 -0.00043 2.09198 A18 2.05218 0.00006 0.00058 -0.00057 0.00001 2.05219 A19 2.17054 -0.00116 -0.00718 0.00001 -0.00717 2.16337 A20 1.99608 -0.00046 -0.00131 0.00051 -0.00080 1.99528 A21 2.12272 -0.00132 -0.00611 0.00041 -0.00570 2.11702 A22 1.90973 -0.00016 -0.00001 -0.00039 -0.00040 1.90933 A23 1.94742 -0.00055 -0.00518 -0.00045 -0.00563 1.94179 A24 1.92898 -0.00002 -0.00033 0.00008 -0.00026 1.92872 A25 1.94711 -0.00002 0.00017 -0.00009 0.00009 1.94720 A26 1.90033 -0.00011 -0.00013 -0.00021 -0.00034 1.89998 A27 1.93326 -0.00010 -0.00119 -0.00005 -0.00116 1.93211 A28 2.07892 -0.00002 -0.00317 -0.00086 -0.00399 2.07493 A29 1.96179 0.00003 -0.00274 0.00023 -0.00246 1.95933 A30 2.00848 0.00001 -0.00294 -0.00019 -0.00308 2.00540 A31 2.26560 0.00218 -0.00040 0.00028 -0.00008 2.26552 A32 2.18508 -0.00196 -0.00021 -0.00016 -0.00034 2.18474 A33 1.82617 -0.00021 0.00003 0.00012 0.00016 1.82632 A34 2.00157 -0.00002 -0.00038 -0.00013 -0.00051 2.00106 A35 2.10368 -0.00002 -0.00103 -0.00025 -0.00126 2.10243 A36 2.08738 0.00005 -0.00029 -0.00008 -0.00035 2.08703 A37 2.13697 -0.00021 -0.00028 -0.00022 -0.00050 2.13648 A38 1.83572 -0.00002 -0.00006 -0.00000 -0.00006 1.83566 A39 1.89956 0.00146 -0.00047 0.00121 0.00075 1.90031 A40 1.91439 -0.00070 -0.00059 -0.00005 -0.00063 1.91375 A41 1.85441 -0.00037 0.00339 -0.00136 0.00203 1.85644 A42 1.93948 -0.00060 -0.00212 0.00039 -0.00172 1.93776 A43 1.94369 0.00014 0.00025 -0.00013 0.00012 1.94381 A44 1.91028 0.00007 -0.00026 -0.00013 -0.00039 1.90989 A45 1.89826 0.00104 -0.00037 0.00010 -0.00029 1.89798 A46 1.84175 -0.00021 -0.00146 0.00007 -0.00136 1.84039 A47 1.91007 -0.00017 0.00066 -0.00010 0.00055 1.91062 A48 2.00528 -0.00018 0.00219 -0.00008 0.00209 2.00737 A49 1.87395 -0.00054 -0.00039 -0.00002 -0.00041 1.87354 A50 1.93316 0.00010 -0.00064 0.00004 -0.00061 1.93255 A51 1.92664 0.00097 0.00028 -0.00001 0.00026 1.92690 A52 1.85313 -0.00023 0.00061 -0.00053 0.00010 1.85323 A53 1.87598 -0.00009 0.00102 0.00007 0.00108 1.87706 A54 1.95189 -0.00052 -0.00128 0.00018 -0.00112 1.95078 A55 1.90917 -0.00022 0.00008 0.00020 0.00029 1.90946 A56 1.94500 0.00013 -0.00060 0.00007 -0.00053 1.94447 A57 1.95437 0.00000 0.00023 -0.00003 0.00019 1.95456 A58 1.86643 -0.00045 -0.00028 -0.00027 -0.00056 1.86587 A59 1.94228 0.00011 -0.00013 0.00011 -0.00002 1.94226 A60 1.77336 0.00046 0.00000 -0.00013 -0.00010 1.77326 A61 1.95443 -0.00022 -0.00003 0.00013 0.00009 1.95452 A62 1.96518 0.00012 0.00023 0.00016 0.00038 1.96555 A63 1.78381 0.00002 -0.00161 -0.00045 -0.00203 1.78178 A64 1.97078 -0.00007 0.00052 0.00017 0.00067 1.97145 A65 1.91907 0.00003 -0.00007 -0.00047 -0.00054 1.91853 A66 1.94872 -0.00034 0.00017 0.00043 0.00059 1.94931 A67 1.94170 0.00031 -0.00000 -0.00027 -0.00028 1.94142 A68 1.89841 0.00007 0.00086 0.00051 0.00138 1.89979 A69 1.99528 0.00018 -0.00091 -0.00009 -0.00100 1.99428 A70 2.09717 -0.00035 0.00064 -0.00010 0.00055 2.09772 A71 2.19037 0.00017 0.00025 0.00022 0.00047 2.19084 A72 2.25856 0.00073 -0.00003 0.00012 0.00010 2.25866 A73 1.87141 -0.00036 -0.00015 -0.00016 -0.00032 1.87109 A74 2.15317 -0.00037 0.00015 0.00006 0.00021 2.15339 A75 2.11821 -0.00010 -0.00072 -0.00022 -0.00094 2.11727 A76 2.17367 0.00019 0.00118 0.00030 0.00148 2.17514 A77 1.99130 -0.00009 -0.00046 -0.00008 -0.00054 1.99076 A78 1.91679 0.00023 0.00011 0.00008 0.00020 1.91698 A79 2.27761 -0.00073 -0.00088 -0.00023 -0.00111 2.27650 A80 2.08855 0.00051 0.00075 0.00017 0.00092 2.08947 A81 1.97467 0.00037 0.00007 -0.00004 0.00003 1.97470 A82 2.10673 -0.00018 -0.00023 0.00004 -0.00019 2.10654 A83 2.20177 -0.00019 0.00016 -0.00000 0.00016 2.20193 D1 -1.86841 0.00028 0.00440 0.00873 0.01313 -1.85528 D2 2.48839 0.00050 0.00490 0.00923 0.01412 2.50251 D3 0.22909 0.00007 0.00305 0.00818 0.01123 0.24032 D4 -3.13089 -0.00001 0.00058 0.00129 0.00186 -3.12903 D5 -1.24341 0.00026 0.00069 0.00152 0.00221 -1.24120 D6 1.01601 0.00017 0.00099 0.00112 0.00211 1.01812 D7 2.73066 -0.00017 -0.00126 -0.00345 -0.00472 2.72595 D8 0.81409 -0.00001 -0.00024 -0.00337 -0.00360 0.81049 D9 -1.35252 0.00021 0.00051 -0.00226 -0.00175 -1.35427 D10 -2.58884 -0.00006 -0.02243 -0.00017 -0.02259 -2.61143 D11 -0.77704 0.00049 -0.01789 -0.00022 -0.01812 -0.79515 D12 1.51193 -0.00007 -0.02265 0.00039 -0.02226 1.48967 D13 -2.12486 -0.00028 -0.09459 0.00620 -0.08838 -2.21324 D14 2.31790 -0.00037 -0.09445 0.00581 -0.08865 2.22925 D15 0.00541 -0.00007 -0.09238 0.00567 -0.08670 -0.08128 D16 0.80932 -0.00033 0.02916 -0.00548 0.02367 0.83299 D17 2.60603 0.00030 0.02541 -0.00532 0.02008 2.62611 D18 -1.39900 0.00006 0.02776 -0.00569 0.02207 -1.37693 D19 -1.33792 0.00015 0.00237 0.00001 0.00239 -1.33553 D20 3.09797 0.00009 0.00300 -0.00057 0.00242 3.10039 D21 0.90304 0.00013 0.00241 0.00004 0.00246 0.90550 D22 0.85535 0.00000 -0.00573 -0.00217 -0.00790 0.84745 D23 2.73374 -0.00008 -0.00571 -0.00198 -0.00768 2.72606 D24 -1.25446 -0.00001 -0.00585 -0.00249 -0.00834 -1.26280 D25 -1.78847 0.00004 0.01556 -0.00535 0.01021 -1.77826 D26 2.61883 -0.00011 0.01500 -0.00581 0.00920 2.62802 D27 0.29951 -0.00011 0.01560 -0.00551 0.01009 0.30960 D28 2.25152 -0.00072 0.06277 -0.01127 0.05150 2.30302 D29 0.12628 -0.00047 0.06603 -0.01249 0.05355 0.17982 D30 -1.93684 0.00002 0.06473 -0.01154 0.05319 -1.88364 D31 -1.17439 0.00018 0.00266 0.00108 0.00375 -1.17063 D32 -3.10243 -0.00012 0.00270 0.00140 0.00409 -3.09834 D33 1.02795 -0.00003 0.00269 0.00131 0.00401 1.03195 D34 -2.43434 -0.00044 -0.01536 0.00137 -0.01399 -2.44833 D35 -0.27426 -0.00020 -0.01382 0.00138 -0.01246 -0.28672 D36 1.80654 -0.00029 -0.01505 0.00140 -0.01365 1.79289 D37 1.98324 0.00003 0.01091 -0.00256 0.00836 1.99160 D38 -0.13554 0.00025 0.01193 -0.00244 0.00950 -0.12604 D39 -2.21891 0.00026 0.01178 -0.00228 0.00951 -2.20941 D40 0.53498 0.00004 0.01840 0.00035 0.01876 0.55374 D41 -2.63386 0.00005 0.01789 0.00142 0.01934 -2.61452 D42 2.96035 0.00008 0.00615 -0.00077 0.00536 2.96571 D43 -0.20848 0.00009 0.00564 0.00031 0.00594 -0.20255 D44 0.46170 0.00002 0.01598 -0.00116 0.01484 0.47654 D45 -1.59755 -0.00033 0.01672 -0.00126 0.01545 -1.58210 D46 2.52693 0.00008 0.01635 -0.00124 0.01511 2.54205 D47 -2.81978 0.00006 0.01043 0.00156 0.01200 -2.80778 D48 1.40415 -0.00029 0.01117 0.00145 0.01261 1.41676 D49 -0.75456 0.00012 0.01080 0.00148 0.01228 -0.74228 D50 -0.13216 -0.00016 -0.00682 0.00447 -0.00236 -0.13452 D51 3.01882 -0.00013 -0.00440 0.00294 -0.00145 3.01737 D52 3.12747 -0.00003 -0.00213 0.00220 0.00007 3.12754 D53 -0.00473 -0.00000 0.00030 0.00067 0.00097 -0.00376 D54 -3.02415 -0.00020 0.00421 -0.00242 0.00179 -3.02236 D55 0.12380 -0.00017 0.00448 -0.00227 0.00221 0.12602 D56 0.00651 0.00004 -0.00022 -0.00024 -0.00047 0.00604 D57 -3.12872 0.00007 0.00005 -0.00009 -0.00004 -3.12877 D58 3.00327 -0.00005 0.00026 0.00105 0.00130 3.00457 D59 -0.10939 -0.00005 0.00078 -0.00009 0.00069 -0.10870 D60 0.30781 -0.00009 0.00409 0.00214 0.00624 0.31405 D61 -2.80485 -0.00009 0.00462 0.00101 0.00563 -2.79922 D62 -3.06575 0.00005 0.00165 -0.00080 0.00085 -3.06490 D63 0.06510 0.00002 -0.00113 0.00094 -0.00019 0.06491 D64 -0.36580 0.00006 -0.00236 -0.00193 -0.00429 -0.37009 D65 2.76505 0.00003 -0.00514 -0.00019 -0.00533 2.75972 D66 -3.01720 -0.00002 -0.00010 -0.00146 -0.00156 -3.01877 D67 0.09390 -0.00001 -0.00068 -0.00026 -0.00094 0.09296 D68 3.11829 0.00001 0.00101 -0.00032 0.00069 3.11898 D69 -0.02776 0.00005 0.00077 -0.00019 0.00058 -0.02718 D70 0.00212 0.00005 0.00015 0.00072 0.00087 0.00299 D71 -3.11543 -0.00000 0.00084 -0.00027 0.00057 -3.11486 D72 -0.00537 -0.00006 0.00005 -0.00029 -0.00024 -0.00560 D73 3.12946 -0.00009 -0.00024 -0.00044 -0.00069 3.12877 D74 0.89491 0.00053 0.00108 -0.00264 -0.00156 0.89335 D75 2.95399 0.00054 0.00121 -0.00320 -0.00198 2.95201 D76 -1.16587 0.00019 -0.00039 -0.00284 -0.00322 -1.16909 D77 3.00482 0.00024 -0.00128 -0.00166 -0.00294 3.00188 D78 -1.21929 0.00026 -0.00115 -0.00222 -0.00336 -1.22265 D79 0.94404 -0.00009 -0.00274 -0.00186 -0.00460 0.93944 D80 -1.14369 0.00001 -0.00292 -0.00164 -0.00457 -1.14826 D81 0.91539 0.00002 -0.00279 -0.00220 -0.00499 0.91040 D82 3.07872 -0.00033 -0.00439 -0.00184 -0.00623 3.07249 D83 0.57141 0.00009 0.00994 0.00018 0.01012 0.58153 D84 2.66733 -0.00034 0.00940 0.00050 0.00991 2.67724 D85 -1.49215 -0.00029 0.01082 0.00093 0.01175 -1.48040 D86 2.66226 0.00113 0.00973 0.00031 0.01004 2.67230 D87 -1.52501 0.00070 0.00920 0.00063 0.00983 -1.51518 D88 0.59870 0.00076 0.01061 0.00106 0.01167 0.61037 D89 -1.49402 0.00036 0.01032 0.00025 0.01057 -1.48345 D90 0.60190 -0.00007 0.00979 0.00057 0.01036 0.61226 D91 2.72562 -0.00001 0.01120 0.00100 0.01220 2.73781 D92 -1.50090 0.00022 -0.00475 0.00287 -0.00187 -1.50277 D93 0.48537 -0.00006 -0.00498 0.00248 -0.00249 0.48287 D94 2.58659 0.00025 -0.00472 0.00265 -0.00207 2.58452 D95 2.67977 -0.00052 -0.00474 0.00313 -0.00161 2.67816 D96 -1.61715 -0.00080 -0.00497 0.00273 -0.00223 -1.61938 D97 0.48408 -0.00049 -0.00472 0.00291 -0.00181 0.48227 D98 0.53670 0.00004 -0.00348 0.00268 -0.00080 0.53590 D99 2.52296 -0.00023 -0.00371 0.00229 -0.00142 2.52154 D100 -1.65900 0.00007 -0.00346 0.00246 -0.00099 -1.65999 D101 1.42330 -0.00018 -0.00272 -0.00185 -0.00457 1.41873 D102 -0.68794 0.00006 -0.00246 -0.00199 -0.00445 -0.69239 D103 -2.81248 -0.00001 -0.00369 -0.00276 -0.00644 -2.81892 D104 -0.62766 -0.00022 -0.00287 -0.00164 -0.00453 -0.63218 D105 -2.73890 0.00002 -0.00261 -0.00178 -0.00440 -2.74331 D106 1.41974 -0.00004 -0.00384 -0.00256 -0.00639 1.41335 D107 -2.72131 -0.00029 -0.00294 -0.00180 -0.00475 -2.72605 D108 1.45063 -0.00004 -0.00268 -0.00194 -0.00462 1.44601 D109 -0.67391 -0.00011 -0.00390 -0.00271 -0.00661 -0.68052 D110 0.00181 -0.00003 -0.00029 -0.00088 -0.00117 0.00064 D111 3.12237 -0.00000 -0.00092 -0.00003 -0.00094 3.12143 D112 -3.13109 -0.00001 0.00196 -0.00229 -0.00033 -3.13142 D113 -0.01053 0.00001 0.00133 -0.00144 -0.00010 -0.01064 D114 -0.04223 0.00003 -0.00209 0.00219 0.00010 -0.04212 D115 3.12539 -0.00002 -0.00133 0.00112 -0.00021 3.12519 D116 3.10399 -0.00001 -0.00184 0.00206 0.00022 3.10421 D117 -0.01157 -0.00006 -0.00108 0.00099 -0.00009 -0.01166 Item Value Threshold Converged? Maximum Force 0.002178 0.002500 YES RMS Force 0.000398 0.001667 YES Maximum Displacement 0.228242 0.010000 NO RMS Displacement 0.063353 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885766 0.000000 3 P 2.762537 5.278129 0.000000 4 O 1.595616 1.673186 4.092011 0.000000 5 O 1.627046 3.784372 1.660860 2.555655 0.000000 6 O 3.978762 1.595768 6.545022 2.497066 4.981948 7 O 1.581390 4.003499 3.258505 2.481631 2.557328 8 O 3.136541 1.596809 5.600489 2.559801 4.403928 9 O 3.293060 5.398408 1.585594 4.625202 2.555123 10 O 4.061595 6.224754 1.587331 5.099845 2.558668 11 O 8.061873 6.104862 10.107831 6.501346 8.468878 12 O 6.073819 4.294561 8.564284 4.587032 6.983168 13 O 1.496963 3.144101 3.162021 2.586602 2.559471 14 O 3.626684 1.471062 5.426751 2.624774 3.967762 15 O 3.071367 5.917552 1.486636 4.519476 2.553135 16 O 9.773037 8.342865 12.489861 8.908005 11.295975 17 N 5.448758 4.221309 8.122656 4.804177 7.006388 18 N 7.867449 6.045693 10.515491 6.508099 9.006247 19 N 6.205829 4.443032 8.963719 5.055091 7.573646 20 N 7.595938 6.194929 10.309219 6.793854 9.136428 21 N 9.560946 7.864358 12.273440 8.355108 10.858444 22 C 5.244606 2.658423 7.632513 3.692094 6.007960 23 C 7.480325 5.577540 9.991938 5.999620 8.410157 24 C 5.882448 3.777999 8.201410 4.295168 6.554088 25 C 7.375754 5.105945 9.609226 5.781214 7.950364 26 C 8.083261 5.784504 10.527105 6.520093 8.890454 27 C 6.406528 4.914370 9.146770 5.527289 7.912648 28 C 7.383539 5.614876 10.116600 6.158171 8.686483 29 C 8.670017 7.167391 11.408163 7.739296 10.163581 30 C 8.517281 6.852566 11.262099 7.394015 9.895904 31 C 9.188614 7.424413 11.840991 7.869652 10.355827 32 H 2.126597 4.853387 2.786693 3.327480 2.614180 33 H 2.660552 2.163020 4.913451 2.631910 3.930536 34 H 4.539756 6.822960 2.144977 5.548748 3.084582 35 H 2.864312 4.809983 2.138513 4.191285 2.625699 36 H 7.822971 5.993764 9.671005 6.299738 8.050388 37 H 4.784733 3.293657 7.456027 4.066519 6.279117 38 H 5.986572 4.947919 8.549027 5.541458 7.568297 39 H 5.338780 3.614490 8.077812 4.111513 6.644963 40 H 5.313666 2.679191 7.444752 3.813334 5.824063 41 H 5.970842 3.248128 8.448577 4.492669 6.865494 42 H 8.015705 6.356287 10.419421 6.566111 8.856584 43 H 5.493359 3.783484 7.598108 3.945225 5.956753 44 H 7.634245 5.153293 9.776216 6.051675 8.120265 45 H 9.134802 6.856248 11.538486 7.566541 9.895952 46 H 8.110450 5.614553 10.632453 6.578857 9.014016 47 H 9.906587 8.146379 12.492499 8.540705 10.979137 6 7 8 9 10 6 O 0.000000 7 O 4.650081 0.000000 8 O 2.468811 4.153268 0.000000 9 O 6.863574 4.184818 5.437539 0.000000 10 O 7.476245 4.573440 6.806029 2.457640 0.000000 11 O 4.868764 8.378971 7.313091 10.806444 10.501695 12 O 2.758161 6.174972 5.082031 9.209397 9.376250 13 O 4.452281 2.650819 2.722701 2.953284 4.586068 14 O 2.617202 4.983029 2.656817 5.380516 6.073353 15 O 6.991765 2.816510 6.073521 2.659233 2.629624 16 O 7.195383 9.597511 7.705894 12.709218 13.817623 17 N 3.687500 5.622171 3.227762 8.165663 9.491389 18 N 4.470645 7.822499 6.358487 11.066788 11.481180 19 N 3.140268 6.303575 4.254242 9.283652 10.129307 20 N 5.227937 7.562793 5.437373 10.451498 11.653801 21 N 6.372629 9.384954 7.828185 12.753492 13.371018 22 C 1.453133 5.963499 3.669825 7.948883 8.375442 23 C 3.995571 7.540056 6.245851 10.618655 10.795145 24 C 2.422751 6.294732 4.884156 8.771021 8.850737 25 C 3.799705 7.832828 6.183009 10.143965 10.148573 26 C 4.285904 8.406884 6.552034 11.027337 11.226499 27 C 3.948798 6.471489 4.253647 9.318294 10.448197 28 C 4.157788 7.359475 5.594500 10.537507 11.222512 29 C 5.985257 8.548780 6.617794 11.656903 12.699227 30 C 5.463012 8.401162 6.635390 11.645396 12.435771 31 C 5.857047 9.047746 7.650756 12.409851 12.823986 32 H 5.608933 0.990541 4.959962 3.845745 4.102894 33 H 3.311031 3.756984 0.990799 4.619267 6.204512 34 H 7.954976 4.755438 7.459984 3.285759 0.972730 35 H 6.289630 3.886321 4.634181 0.983244 3.307353 36 H 4.951242 8.202633 7.340531 10.398963 9.936932 37 H 2.936591 5.204891 2.270892 7.438476 8.770491 38 H 4.601745 6.159843 3.724977 8.457849 9.978792 39 H 2.261605 5.466317 3.661350 8.471855 9.193686 40 H 2.091884 6.243246 3.901673 7.683598 8.031265 41 H 2.050156 6.698259 3.864430 8.636180 9.271178 42 H 4.816666 7.927300 7.119310 11.177700 11.150403 43 H 2.722870 5.854569 5.099927 8.306266 8.121844 44 H 4.045597 8.288966 6.246701 10.179317 10.250216 45 H 5.371275 9.419809 7.639250 12.071801 12.185246 46 H 4.162262 8.547507 6.185696 10.984369 11.411251 47 H 6.555801 9.740589 8.517458 13.135620 13.391177 11 12 13 14 15 11 O 0.000000 12 O 3.087513 0.000000 13 O 8.990192 6.869810 0.000000 14 O 6.233700 5.113652 3.798781 0.000000 15 O 10.569783 8.765334 3.561813 6.377387 0.000000 16 O 8.884705 6.446792 9.764912 9.517434 12.299340 17 N 7.661986 4.779518 5.213256 5.507572 8.113436 18 N 4.360204 2.342108 8.441965 6.979908 10.574123 19 N 5.689431 2.852112 6.456004 5.610689 9.024673 20 N 7.956693 5.188433 7.500790 7.414169 10.201048 21 N 6.410162 4.566733 9.962392 8.894181 12.193674 22 C 3.750419 2.431118 5.753124 3.023447 8.201614 23 C 2.932884 1.428202 8.216141 6.319055 10.171378 24 C 2.460845 1.435324 6.674695 4.216016 8.635556 25 C 1.419444 2.386245 8.125083 5.283120 10.114170 26 C 2.368431 2.360205 8.725829 6.209841 10.902944 27 C 7.072750 4.213868 6.383515 6.155622 9.120617 28 C 5.401505 2.864194 7.757354 6.692982 10.133304 29 C 7.828001 5.286495 8.724313 8.343903 11.275077 30 C 6.523449 4.185265 8.791182 7.958372 11.190512 31 C 5.192758 3.664496 9.743964 8.359078 11.829584 32 H 9.242942 7.126879 2.999580 5.703409 1.980173 33 H 8.139413 5.905833 1.867810 3.043266 5.369443 34 H 10.720271 9.641070 5.239746 6.759540 2.686591 35 H 10.508658 8.734977 2.148374 4.917446 2.986760 36 H 0.970209 3.574369 8.811911 5.961580 10.205990 37 H 7.274641 4.548828 4.514661 4.528477 7.603057 38 H 8.638260 5.777609 5.533283 6.176526 8.498223 39 H 5.214376 2.257345 5.729380 4.822254 8.176476 40 H 3.968753 3.378522 5.794106 2.472711 8.194079 41 H 4.128252 2.756219 6.276688 3.629289 9.001672 42 H 2.840036 2.069982 8.887705 7.083614 10.528069 43 H 2.571479 2.052374 6.474884 4.127487 8.039427 44 H 2.087613 3.300760 8.268757 5.055056 10.424404 45 H 2.499286 3.297122 9.809092 7.215059 11.910065 46 H 3.312886 2.818437 8.571351 6.031961 11.050387 47 H 5.024360 4.109131 10.560282 8.996709 12.492242 16 17 18 19 20 16 O 0.000000 17 N 4.613622 0.000000 18 N 4.600625 4.799569 0.000000 19 N 4.086341 2.328433 2.488935 0.000000 20 N 2.298765 2.317952 4.091858 2.392778 0.000000 21 N 3.062129 5.451799 2.254213 3.578290 3.765350 22 C 7.456990 4.642838 4.155100 3.514157 5.749179 23 C 6.020583 5.437945 1.453179 3.183876 5.247138 24 C 7.549008 5.393228 3.508714 3.750850 6.133481 25 C 7.958383 6.499502 3.685189 4.609867 6.869686 26 C 6.738588 6.111101 2.522299 3.959694 5.979591 27 C 3.477116 1.377522 3.666578 1.394652 1.296045 28 C 3.597658 3.562235 1.375025 1.377837 2.732461 29 C 1.219507 3.635575 3.609596 2.867706 1.415337 30 C 2.385019 4.093408 2.215777 2.426005 2.421458 31 C 4.271061 5.737785 1.396357 3.550884 4.495807 32 H 10.453276 6.484293 8.780386 7.269278 8.433084 33 H 8.366875 3.774062 7.228196 5.078788 6.072636 34 H 14.187647 9.982350 11.757028 10.525968 12.079571 35 H 11.895752 7.320924 10.476218 8.569714 9.623449 36 H 9.672751 8.069592 5.173854 6.257936 8.593655 37 H 5.463256 1.013208 4.986759 2.537474 3.178645 38 H 4.619258 1.011621 5.630143 3.206878 2.428357 39 H 5.055966 2.525298 2.780052 1.013746 3.270623 40 H 8.476994 5.471595 5.179408 4.567460 6.729578 41 H 6.801602 4.328853 3.851477 3.127549 5.181528 42 H 6.599386 6.319612 2.064693 4.084593 6.038791 43 H 8.411651 5.993371 4.333754 4.542170 6.930692 44 H 8.510429 6.868194 4.516481 5.165732 7.351311 45 H 7.164636 7.081156 3.039645 4.866366 6.711977 46 H 6.234536 5.614472 2.635193 3.591606 5.427816 47 H 5.191653 6.778755 2.159907 4.543363 5.574643 21 22 23 24 25 21 N 0.000000 22 C 6.195518 0.000000 23 C 3.635599 3.390538 0.000000 24 C 5.738517 1.524593 2.355677 0.000000 25 C 5.785156 2.543739 2.382945 1.547813 0.000000 26 C 4.404034 3.210632 1.536775 2.383296 1.527580 27 C 4.087455 4.575948 4.549716 5.051553 5.950175 28 C 2.260217 4.177918 2.561395 3.990926 4.487402 29 C 2.592243 6.261604 4.975683 6.369650 6.863956 30 C 1.384246 5.504501 3.640586 5.333711 5.673889 31 C 1.304009 5.501556 2.529726 4.801252 4.712286 32 H 10.311776 6.904736 8.490944 7.224472 8.752672 33 H 8.654198 4.563031 7.124082 5.720121 7.069460 34 H 13.649133 8.848797 11.049133 9.178835 10.476376 35 H 12.080724 7.436218 10.120477 8.353449 9.743822 36 H 7.293033 3.872654 3.726110 2.687808 1.961255 37 H 5.977555 3.957616 5.372013 4.908209 6.068498 38 H 5.993712 5.555710 6.372028 6.378651 7.446627 39 H 4.319666 2.823277 3.027538 3.057827 4.174640 40 H 7.227840 1.093492 4.296266 2.171723 2.883054 41 H 5.678400 1.093607 3.350897 2.176137 2.746531 42 H 3.946773 4.245125 1.096106 2.962484 2.837823 43 H 6.583885 2.153664 3.114595 1.096746 2.199532 44 H 6.508394 2.619577 3.353327 2.209153 1.099942 45 H 4.570919 4.253218 2.205215 3.345509 2.181436 46 H 4.251437 3.098395 2.169493 2.802068 2.177920 47 H 2.130363 6.053974 2.801118 5.149755 4.813692 26 27 28 29 30 26 C 0.000000 27 C 5.280653 0.000000 28 C 3.462406 2.333782 0.000000 29 C 5.732360 2.376823 2.463740 0.000000 30 C 4.455749 2.721234 1.377753 1.470678 0.000000 31 C 3.347759 4.455387 2.193422 3.582327 2.135799 32 H 9.367679 7.380749 8.319004 9.436592 9.331041 33 H 7.494033 4.945811 6.434460 7.320468 7.432534 34 H 11.557749 10.885867 11.558738 13.074155 12.766300 35 H 10.531889 8.517483 9.861518 10.865274 10.926643 36 H 3.225070 7.620884 6.128993 8.577336 7.321042 37 H 5.889669 2.067018 3.896554 4.421171 4.669339 38 H 7.006403 1.994182 4.322264 3.842617 4.610474 39 H 3.849288 2.099090 2.074859 3.839603 3.306542 40 H 3.870404 5.546770 5.251980 7.292221 6.561553 41 H 2.966253 4.116191 3.737110 5.649072 4.954269 42 H 2.180701 5.414709 3.333495 5.635033 4.233283 43 H 3.294726 5.796007 4.847050 7.222588 6.198844 44 H 2.199037 6.417195 5.172309 7.426993 6.330734 45 H 1.091945 6.151305 4.150200 6.272211 4.922622 46 H 1.094731 4.781014 3.205166 5.245346 4.121292 47 H 3.462450 5.519916 3.222942 4.611340 3.193402 31 32 33 34 35 31 C 0.000000 32 H 9.986185 0.000000 33 H 8.511536 4.432654 0.000000 34 H 13.070711 4.183765 6.889018 0.000000 35 H 11.806167 3.706531 3.759570 4.114765 0.000000 36 H 6.090285 9.016800 8.105030 10.138359 10.176474 37 H 6.083412 6.089347 2.925857 9.314292 6.598552 38 H 6.446090 6.946407 4.112209 10.499935 7.562419 39 H 4.044870 6.447412 4.480897 9.574061 7.810165 40 H 6.497057 7.123011 4.709379 8.553256 7.237226 41 H 5.109886 7.658973 4.834869 9.789267 8.038926 42 H 2.704903 8.835869 7.950633 11.317049 10.744026 43 H 5.601406 6.722355 5.813492 8.380767 7.997369 44 H 5.518121 9.197615 7.138807 10.650866 9.778313 45 H 3.447492 10.371000 8.584228 12.487648 11.597053 46 H 3.449826 9.527952 7.163137 11.820776 10.415155 47 H 1.082597 10.665855 9.386739 13.594602 12.580214 36 37 38 39 40 36 H 0.000000 37 H 7.591216 0.000000 38 H 9.055178 1.706783 0.000000 39 H 5.663314 2.426674 3.521722 0.000000 40 H 3.865897 4.673359 6.327786 3.874271 0.000000 41 H 4.436664 3.712496 5.173736 2.730040 1.785290 42 H 3.639448 6.302335 7.257174 3.893540 5.070229 43 H 2.445818 5.462599 6.988854 3.715081 2.463687 44 H 2.339773 6.331686 7.766228 4.757500 2.599518 45 H 3.437917 6.918392 7.948133 4.853905 4.813039 46 H 4.077417 5.387897 6.435313 3.652659 3.771736 47 H 5.954179 7.076966 7.512978 4.926200 6.981358 41 42 43 44 45 41 H 0.000000 42 H 4.355354 0.000000 43 H 3.072756 3.433225 0.000000 44 H 2.692996 3.897575 2.799614 0.000000 45 H 3.987614 2.429013 4.128379 2.710325 0.000000 46 H 2.493127 3.054575 3.854855 2.443464 1.778540 47 H 5.733172 2.606811 5.871296 5.647677 3.245991 46 47 46 H 0.000000 47 H 3.785618 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.359901 -0.546747 -0.347721 2 15 0 1.214664 0.415853 1.325302 3 15 0 6.078407 -0.154688 -0.643743 4 8 0 2.049400 0.335225 -0.122547 5 8 0 4.583343 0.524782 -0.395631 6 8 0 -0.258289 0.675008 0.768775 7 8 0 3.183022 -1.060660 -1.832781 8 8 0 1.116558 -1.114789 1.769501 9 8 0 6.450113 -0.776196 0.766815 10 8 0 7.058504 1.092200 -0.709312 11 8 0 -2.832639 4.613490 -0.482601 12 8 0 -2.303499 1.592527 -0.838312 13 8 0 3.599467 -1.547529 0.739450 14 8 0 1.766323 1.415616 2.252755 15 8 0 5.999370 -1.031814 -1.841444 16 8 0 -5.879360 -3.725215 -0.134072 17 7 0 -1.457638 -2.811703 0.814282 18 7 0 -4.409341 0.568588 -0.887759 19 7 0 -2.807712 -1.042992 0.128305 20 7 0 -3.699623 -3.244662 0.415595 21 7 0 -6.168807 -0.827367 -1.080291 22 6 0 -1.056850 1.794258 1.239067 23 6 0 -3.709340 1.841964 -0.872276 24 6 0 -1.644286 2.521636 0.034814 25 6 0 -2.717724 3.554373 0.455421 26 6 0 -3.997634 2.727143 0.350435 27 6 0 -2.721089 -2.395801 0.456115 28 6 0 -4.022715 -0.654514 -0.392546 29 6 0 -4.979383 -2.903818 -0.083622 30 6 0 -5.101988 -1.502435 -0.512562 31 6 0 -5.732523 0.382879 -1.293364 32 1 0 4.070551 -1.284795 -2.211233 33 1 0 1.994798 -1.567392 1.695147 34 1 0 7.301128 1.308452 -1.626139 35 1 0 5.700613 -1.307239 1.117546 36 1 0 -2.015228 5.135903 -0.467499 37 1 0 -0.840919 -2.157239 1.281109 38 1 0 -1.457006 -3.746886 1.200042 39 1 0 -1.973101 -0.515408 -0.101389 40 1 0 -0.433700 2.465045 1.836941 41 1 0 -1.842407 1.368813 1.869840 42 1 0 -3.964991 2.366720 -1.800027 43 1 0 -0.835507 2.994484 -0.535399 44 1 0 -2.544191 3.938074 1.471558 45 1 0 -4.877698 3.360221 0.219881 46 1 0 -4.139885 2.102385 1.238059 47 1 0 -6.292512 1.194296 -1.740611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2220194 0.0572790 0.0499880 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4059.2246505182 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2666.67155902 A.U. after 12 cycles Convg = 0.7955D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001122418 RMS 0.000185726 Step number 91 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D+00 RLast= 2.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00145 0.00315 0.00356 0.00396 0.00481 Eigenvalues --- 0.00525 0.00596 0.00771 0.00967 0.01174 Eigenvalues --- 0.01232 0.01372 0.01652 0.01929 0.02068 Eigenvalues --- 0.02323 0.02362 0.02652 0.02893 0.03050 Eigenvalues --- 0.03072 0.03188 0.03464 0.03579 0.03955 Eigenvalues --- 0.04377 0.04451 0.04648 0.05089 0.05229 Eigenvalues --- 0.05421 0.05561 0.05655 0.05895 0.06011 Eigenvalues --- 0.06570 0.06595 0.06643 0.07534 0.07769 Eigenvalues --- 0.08438 0.08699 0.10883 0.11836 0.11960 Eigenvalues --- 0.13774 0.14208 0.14371 0.14488 0.15114 Eigenvalues --- 0.15360 0.15439 0.15706 0.15942 0.16003 Eigenvalues --- 0.16089 0.16305 0.16528 0.16747 0.16813 Eigenvalues --- 0.17437 0.17704 0.18045 0.18550 0.19925 Eigenvalues --- 0.20282 0.21039 0.21117 0.21446 0.22043 Eigenvalues --- 0.22910 0.23076 0.23811 0.24227 0.24468 Eigenvalues --- 0.24872 0.24974 0.25056 0.25470 0.25885 Eigenvalues --- 0.26313 0.27055 0.27681 0.27791 0.28868 Eigenvalues --- 0.32781 0.33908 0.34072 0.34273 0.34326 Eigenvalues --- 0.34359 0.34392 0.34497 0.37304 0.38163 Eigenvalues --- 0.38488 0.40446 0.41804 0.42239 0.43977 Eigenvalues --- 0.44326 0.45406 0.45844 0.49275 0.50580 Eigenvalues --- 0.51087 0.51845 0.54740 0.55692 0.56304 Eigenvalues --- 0.58840 0.61117 0.61281 0.61814 0.62926 Eigenvalues --- 0.64403 0.66792 0.70978 0.73521 0.76459 Eigenvalues --- 0.77289 0.79202 0.80125 0.80672 0.91497 Eigenvalues --- 0.93389 0.95526 0.97332 0.98574 0.99843 Eigenvalues --- 1.00685 1.01846 1.05216 1.20132 1.67254 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.11114 0.26533 -1.42140 -0.27881 0.06038 DIIS coeff's: 0.55565 0.12887 -0.42116 Cosine: 0.942 > 0.500 Length: 1.381 GDIIS step was calculated using 8 of the last 65 vectors. Iteration 1 RMS(Cart)= 0.06488273 RMS(Int)= 0.00062955 Iteration 2 RMS(Cart)= 0.00342327 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01528 -0.00050 -0.00062 -0.00141 -0.00202 3.01326 R2 3.07467 0.00037 -0.00118 0.00217 0.00100 3.07567 R3 2.98839 0.00013 0.00061 -0.00018 0.00044 2.98883 R4 2.82885 0.00003 -0.00015 0.00020 0.00005 2.82890 R5 3.16186 -0.00000 0.00182 0.00016 0.00198 3.16385 R6 3.01556 0.00020 0.00033 0.00001 0.00034 3.01591 R7 3.01753 -0.00003 -0.00141 -0.00065 -0.00206 3.01548 R8 2.77990 -0.00003 -0.00009 -0.00002 -0.00011 2.77980 R9 3.13857 -0.00023 -0.00215 -0.00133 -0.00347 3.13510 R10 2.99634 0.00026 -0.00006 0.00029 0.00023 2.99657 R11 2.99962 0.00026 -0.00082 0.00045 -0.00037 2.99925 R12 2.80933 -0.00016 -0.00005 0.00011 0.00006 2.80939 R13 2.74602 -0.00029 0.00089 -0.00111 -0.00022 2.74580 R14 1.87185 -0.00030 -0.00038 0.00006 -0.00031 1.87154 R15 1.87234 0.00021 -0.00039 0.00052 0.00013 1.87247 R16 1.85806 -0.00006 0.00027 -0.00005 0.00021 1.85828 R17 1.83819 -0.00002 0.00009 -0.00010 -0.00001 1.83818 R18 2.68236 0.00005 -0.00039 0.00011 -0.00027 2.68209 R19 1.83343 0.00001 -0.00004 0.00006 0.00002 1.83345 R20 2.69891 0.00042 -0.00026 0.00046 0.00020 2.69911 R21 2.71237 0.00039 0.00015 0.00043 0.00057 2.71294 R22 2.30453 -0.00005 -0.00020 -0.00022 -0.00042 2.30411 R23 2.60314 -0.00018 -0.00033 0.00028 -0.00005 2.60309 R24 1.91469 -0.00000 -0.00064 0.00022 -0.00043 1.91426 R25 1.91169 0.00008 -0.00043 0.00019 -0.00024 1.91145 R26 2.74611 0.00013 0.00123 -0.00030 0.00093 2.74704 R27 2.59842 0.00025 0.00007 0.00003 0.00010 2.59852 R28 2.63873 0.00009 -0.00007 0.00017 0.00010 2.63883 R29 2.63551 0.00042 -0.00079 0.00102 0.00023 2.63574 R30 2.60373 -0.00012 -0.00022 -0.00030 -0.00052 2.60321 R31 1.91570 -0.00007 -0.00031 0.00005 -0.00026 1.91544 R32 2.44917 -0.00018 0.00032 -0.00047 -0.00016 2.44902 R33 2.67460 0.00014 0.00096 0.00144 0.00240 2.67700 R34 2.61585 -0.00020 0.00017 0.00004 0.00021 2.61605 R35 2.46422 -0.00024 0.00003 -0.00010 -0.00007 2.46415 R36 2.88106 0.00003 0.00011 0.00030 0.00042 2.88148 R37 2.06640 -0.00005 -0.00001 -0.00012 -0.00013 2.06627 R38 2.06662 0.00002 -0.00041 0.00002 -0.00039 2.06623 R39 2.90408 0.00006 0.00011 0.00017 0.00028 2.90437 R40 2.07134 -0.00001 -0.00004 -0.00011 -0.00015 2.07119 R41 2.92494 -0.00019 0.00003 -0.00065 -0.00062 2.92432 R42 2.07255 -0.00000 0.00012 0.00003 0.00014 2.07269 R43 2.88671 -0.00015 -0.00030 0.00033 0.00004 2.88674 R44 2.07859 0.00000 0.00001 0.00006 0.00007 2.07866 R45 2.06348 -0.00001 0.00009 -0.00008 0.00001 2.06348 R46 2.06874 0.00000 -0.00014 -0.00005 -0.00018 2.06856 R47 2.60358 0.00032 -0.00015 0.00018 0.00003 2.60360 R48 2.77918 -0.00034 0.00052 -0.00107 -0.00055 2.77863 R49 2.04581 -0.00001 0.00004 -0.00005 -0.00001 2.04580 A1 1.83145 0.00002 0.00073 0.00021 0.00094 1.83238 A2 1.79291 0.00013 0.00036 0.00089 0.00126 1.79416 A3 1.98066 -0.00003 -0.00001 -0.00064 -0.00065 1.98001 A4 1.84468 -0.00015 -0.00105 -0.00050 -0.00155 1.84313 A5 1.91913 0.00001 -0.00037 -0.00073 -0.00110 1.91803 A6 2.07448 0.00003 0.00037 0.00080 0.00117 2.07565 A7 1.73811 0.00010 0.00545 0.00066 0.00612 1.74423 A8 1.79792 0.00003 0.00004 0.00062 0.00068 1.79860 A9 1.97275 -0.00009 -0.00371 -0.00067 -0.00438 1.96837 A10 1.76805 0.00036 -0.00496 -0.00024 -0.00520 1.76285 A11 2.04390 -0.00017 -0.00051 -0.00074 -0.00123 2.04267 A12 2.09337 -0.00015 0.00400 0.00055 0.00455 2.09793 A13 1.81160 0.00007 -0.00018 0.00085 0.00067 1.81228 A14 1.81380 -0.00004 -0.00062 0.00045 -0.00017 1.81363 A15 1.89006 -0.00002 0.00047 -0.00013 0.00033 1.89040 A16 1.77206 0.00002 0.00095 0.00042 0.00137 1.77343 A17 2.09198 -0.00005 -0.00006 -0.00061 -0.00066 2.09132 A18 2.05219 0.00002 -0.00063 -0.00067 -0.00130 2.05089 A19 2.16337 -0.00012 0.00089 0.00079 0.00168 2.16505 A20 1.99528 -0.00022 0.00141 0.00033 0.00174 1.99702 A21 2.11702 -0.00027 0.00326 0.00263 0.00590 2.12292 A22 1.90933 -0.00009 0.00018 -0.00067 -0.00049 1.90884 A23 1.94179 -0.00001 0.00078 0.00149 0.00227 1.94406 A24 1.92872 0.00002 0.00068 -0.00017 0.00051 1.92923 A25 1.94720 -0.00003 0.00027 -0.00084 -0.00057 1.94663 A26 1.89998 0.00003 -0.00020 0.00033 0.00013 1.90011 A27 1.93211 -0.00010 0.00038 -0.00005 0.00028 1.93239 A28 2.07493 0.00006 0.00189 0.00007 0.00193 2.07686 A29 1.95933 -0.00004 0.00261 -0.00044 0.00214 1.96147 A30 2.00540 0.00001 0.00231 -0.00083 0.00143 2.00683 A31 2.26552 0.00112 0.00061 0.00025 0.00085 2.26637 A32 2.18474 -0.00101 0.00023 -0.00031 -0.00008 2.18465 A33 1.82632 -0.00011 -0.00015 0.00005 -0.00011 1.82622 A34 2.00106 -0.00006 0.00079 -0.00037 0.00040 2.00146 A35 2.10243 0.00001 0.00100 -0.00074 0.00025 2.10268 A36 2.08703 0.00005 -0.00001 0.00034 0.00033 2.08736 A37 2.13648 -0.00005 -0.00063 -0.00015 -0.00079 2.13568 A38 1.83566 -0.00003 -0.00008 -0.00006 -0.00015 1.83552 A39 1.90031 0.00043 0.00201 0.00128 0.00328 1.90359 A40 1.91375 -0.00028 -0.00065 0.00112 0.00045 1.91420 A41 1.85644 0.00003 -0.00429 -0.00078 -0.00506 1.85138 A42 1.93776 -0.00027 0.00199 -0.00015 0.00183 1.93958 A43 1.94381 0.00005 0.00027 -0.00085 -0.00058 1.94323 A44 1.90989 0.00006 0.00042 -0.00060 -0.00018 1.90971 A45 1.89798 0.00052 0.00120 -0.00022 0.00098 1.89896 A46 1.84039 -0.00006 0.00052 0.00031 0.00083 1.84121 A47 1.91062 -0.00010 -0.00122 0.00015 -0.00106 1.90956 A48 2.00737 -0.00014 -0.00197 0.00051 -0.00146 2.00591 A49 1.87354 -0.00025 0.00061 -0.00054 0.00007 1.87361 A50 1.93255 0.00005 0.00083 -0.00020 0.00063 1.93318 A51 1.92690 0.00047 -0.00071 0.00053 -0.00017 1.92674 A52 1.85323 -0.00009 -0.00079 -0.00007 -0.00089 1.85234 A53 1.87706 -0.00005 -0.00004 -0.00058 -0.00062 1.87644 A54 1.95078 -0.00021 0.00178 -0.00074 0.00105 1.95183 A55 1.90946 -0.00015 0.00024 0.00019 0.00043 1.90989 A56 1.94447 0.00005 -0.00059 0.00067 0.00009 1.94456 A57 1.95456 -0.00003 0.00004 -0.00041 -0.00037 1.95420 A58 1.86587 -0.00023 0.00020 -0.00027 -0.00007 1.86580 A59 1.94226 0.00005 0.00044 -0.00028 0.00017 1.94242 A60 1.77326 0.00025 -0.00052 0.00009 -0.00045 1.77281 A61 1.95452 -0.00009 -0.00007 0.00045 0.00039 1.95492 A62 1.96555 0.00006 -0.00016 0.00041 0.00026 1.96581 A63 1.78178 -0.00001 0.00031 0.00014 0.00044 1.78222 A64 1.97145 -0.00003 0.00009 -0.00017 -0.00008 1.97137 A65 1.91853 0.00005 -0.00036 -0.00000 -0.00036 1.91817 A66 1.94931 -0.00015 0.00001 0.00037 0.00039 1.94971 A67 1.94142 0.00015 -0.00032 -0.00024 -0.00056 1.94086 A68 1.89979 -0.00001 0.00024 -0.00010 0.00014 1.89993 A69 1.99428 0.00010 0.00029 -0.00032 -0.00003 1.99425 A70 2.09772 -0.00019 -0.00032 0.00012 -0.00020 2.09752 A71 2.19084 0.00009 0.00005 0.00017 0.00022 2.19105 A72 2.25866 0.00039 0.00027 0.00003 0.00030 2.25896 A73 1.87109 -0.00020 0.00016 -0.00016 0.00001 1.87110 A74 2.15339 -0.00020 -0.00041 0.00014 -0.00028 2.15310 A75 2.11727 -0.00004 -0.00001 -0.00053 -0.00053 2.11674 A76 2.17514 0.00009 -0.00011 0.00077 0.00067 2.17581 A77 1.99076 -0.00005 0.00012 -0.00025 -0.00014 1.99062 A78 1.91698 0.00013 -0.00007 0.00013 0.00006 1.91704 A79 2.27650 -0.00039 0.00004 -0.00058 -0.00054 2.27596 A80 2.08947 0.00025 0.00006 0.00047 0.00052 2.08998 A81 1.97470 0.00020 0.00014 0.00004 0.00018 1.97488 A82 2.10654 -0.00010 0.00025 -0.00021 0.00004 2.10658 A83 2.20193 -0.00010 -0.00039 0.00016 -0.00023 2.20170 D1 -1.85528 0.00011 0.01062 0.01471 0.02534 -1.82995 D2 2.50251 0.00022 0.01139 0.01486 0.02625 2.52876 D3 0.24032 0.00011 0.01065 0.01359 0.02424 0.26456 D4 -3.12903 -0.00004 -0.00080 0.00331 0.00251 -3.12652 D5 -1.24120 0.00005 -0.00052 0.00419 0.00367 -1.23753 D6 1.01812 -0.00001 -0.00103 0.00435 0.00332 1.02144 D7 2.72595 -0.00002 -0.00429 -0.00491 -0.00921 2.71674 D8 0.81049 -0.00004 -0.00486 -0.00531 -0.01017 0.80032 D9 -1.35427 0.00006 -0.00374 -0.00447 -0.00820 -1.36247 D10 -2.61143 -0.00019 0.00239 -0.00200 0.00038 -2.61105 D11 -0.79515 0.00022 -0.00130 -0.00192 -0.00321 -0.79837 D12 1.48967 -0.00001 0.00136 -0.00119 0.00017 1.48985 D13 -2.21324 0.00014 0.06980 0.01159 0.08137 -2.13187 D14 2.22925 -0.00000 0.06947 0.01082 0.08032 2.30957 D15 -0.08128 0.00001 0.06882 0.01084 0.07965 -0.00163 D16 0.83299 -0.00016 -0.01516 -0.00817 -0.02332 0.80967 D17 2.62611 0.00005 -0.01077 -0.00737 -0.01814 2.60797 D18 -1.37693 0.00004 -0.01303 -0.00820 -0.02125 -1.39817 D19 -1.33553 -0.00001 0.00207 0.00132 0.00339 -1.33214 D20 3.10039 -0.00004 0.00130 0.00045 0.00175 3.10214 D21 0.90550 -0.00003 0.00216 0.00105 0.00320 0.90870 D22 0.84745 0.00002 -0.00241 -0.00259 -0.00500 0.84245 D23 2.72606 0.00001 -0.00281 -0.00172 -0.00453 2.72153 D24 -1.26280 0.00001 -0.00284 -0.00273 -0.00557 -1.26837 D25 -1.77826 -0.00005 -0.01387 -0.00701 -0.02088 -1.79914 D26 2.62802 -0.00012 -0.01381 -0.00819 -0.02200 2.60603 D27 0.30960 -0.00008 -0.01411 -0.00723 -0.02133 0.28827 D28 2.30302 -0.00043 -0.05252 -0.02265 -0.07516 2.22786 D29 0.17982 -0.00019 -0.05581 -0.02396 -0.07977 0.10005 D30 -1.88364 -0.00013 -0.05354 -0.02341 -0.07696 -1.96060 D31 -1.17063 0.00009 -0.00083 0.00189 0.00105 -1.16958 D32 -3.09834 -0.00006 -0.00034 0.00212 0.00179 -3.09655 D33 1.03195 -0.00002 -0.00055 0.00196 0.00142 1.03337 D34 -2.44833 -0.00018 0.00885 0.00257 0.01142 -2.43691 D35 -0.28672 -0.00009 0.00747 0.00324 0.01071 -0.27601 D36 1.79289 -0.00011 0.00812 0.00326 0.01137 1.80427 D37 1.99160 0.00008 -0.00691 -0.00382 -0.01073 1.98087 D38 -0.12604 0.00013 -0.00817 -0.00318 -0.01136 -0.13740 D39 -2.20941 0.00014 -0.00705 -0.00364 -0.01068 -2.22008 D40 0.55374 0.00002 -0.01424 0.00275 -0.01150 0.54224 D41 -2.61452 -0.00000 -0.01343 0.00138 -0.01206 -2.62658 D42 2.96571 0.00006 -0.00480 0.00088 -0.00391 2.96180 D43 -0.20255 0.00004 -0.00399 -0.00049 -0.00447 -0.20702 D44 0.47654 0.00004 -0.01743 0.00364 -0.01379 0.46275 D45 -1.58210 -0.00016 -0.01770 0.00308 -0.01461 -1.59671 D46 2.54205 0.00006 -0.01789 0.00341 -0.01448 2.52756 D47 -2.80778 0.00006 -0.01001 0.00355 -0.00647 -2.81425 D48 1.41676 -0.00014 -0.01028 0.00299 -0.00729 1.40947 D49 -0.74228 0.00008 -0.01047 0.00331 -0.00716 -0.74944 D50 -0.13452 -0.00008 0.00898 0.00082 0.00981 -0.12471 D51 3.01737 -0.00008 0.00588 -0.00052 0.00537 3.02274 D52 3.12754 -0.00001 0.00272 0.00093 0.00364 3.13118 D53 -0.00376 -0.00002 -0.00038 -0.00041 -0.00079 -0.00455 D54 -3.02236 -0.00010 -0.00519 -0.00007 -0.00525 -3.02761 D55 0.12602 -0.00009 -0.00546 0.00049 -0.00497 0.12105 D56 0.00604 0.00002 0.00075 -0.00013 0.00062 0.00666 D57 -3.12877 0.00004 0.00047 0.00043 0.00090 -3.12786 D58 3.00457 -0.00003 -0.00014 -0.00145 -0.00158 3.00299 D59 -0.10870 -0.00001 -0.00098 0.00001 -0.00098 -0.10967 D60 0.31405 -0.00006 -0.00412 0.00020 -0.00392 0.31013 D61 -2.79922 -0.00003 -0.00497 0.00165 -0.00332 -2.80253 D62 -3.06490 -0.00001 -0.00237 -0.00121 -0.00360 -3.06850 D63 0.06491 -0.00001 0.00118 0.00032 0.00148 0.06639 D64 -0.37009 0.00000 0.00184 -0.00314 -0.00130 -0.37140 D65 2.75972 0.00001 0.00539 -0.00161 0.00378 2.76350 D66 -3.01877 0.00002 0.00064 0.00071 0.00136 -3.01741 D67 0.09296 -0.00000 0.00155 -0.00083 0.00072 0.09368 D68 3.11898 0.00000 -0.00292 0.00183 -0.00108 3.11790 D69 -0.02718 0.00001 -0.00211 0.00121 -0.00090 -0.02808 D70 0.00299 0.00000 0.00050 -0.00086 -0.00036 0.00263 D71 -3.11486 -0.00001 -0.00064 -0.00152 -0.00216 -3.11702 D72 -0.00560 -0.00002 -0.00077 0.00060 -0.00017 -0.00577 D73 3.12877 -0.00004 -0.00048 0.00001 -0.00047 3.12829 D74 0.89335 0.00032 0.00580 -0.00789 -0.00209 0.89126 D75 2.95201 0.00038 0.00547 -0.00810 -0.00264 2.94937 D76 -1.16909 0.00019 0.00612 -0.00761 -0.00150 -1.17058 D77 3.00188 0.00008 0.00752 -0.00576 0.00177 3.00365 D78 -1.22265 0.00013 0.00719 -0.00597 0.00122 -1.22143 D79 0.93944 -0.00006 0.00784 -0.00549 0.00237 0.94180 D80 -1.14826 -0.00001 0.00965 -0.00723 0.00243 -1.14584 D81 0.91040 0.00005 0.00932 -0.00744 0.00187 0.91227 D82 3.07249 -0.00014 0.00998 -0.00696 0.00302 3.07551 D83 0.58153 0.00003 -0.00357 -0.00206 -0.00563 0.57590 D84 2.67724 -0.00017 -0.00332 -0.00161 -0.00493 2.67231 D85 -1.48040 -0.00017 -0.00320 -0.00186 -0.00506 -1.48546 D86 2.67230 0.00055 -0.00286 -0.00182 -0.00468 2.66762 D87 -1.51518 0.00035 -0.00261 -0.00137 -0.00398 -1.51916 D88 0.61037 0.00035 -0.00249 -0.00162 -0.00411 0.60626 D89 -1.48345 0.00015 -0.00285 -0.00232 -0.00517 -1.48862 D90 0.61226 -0.00004 -0.00260 -0.00187 -0.00447 0.60779 D91 2.73781 -0.00004 -0.00249 -0.00212 -0.00460 2.73321 D92 -1.50277 0.00010 0.00550 0.00219 0.00770 -1.49508 D93 0.48287 -0.00004 0.00546 0.00177 0.00723 0.49010 D94 2.58452 0.00014 0.00493 0.00252 0.00745 2.59198 D95 2.67816 -0.00029 0.00585 0.00201 0.00786 2.68602 D96 -1.61938 -0.00044 0.00581 0.00159 0.00740 -1.61198 D97 0.48227 -0.00026 0.00528 0.00234 0.00762 0.48989 D98 0.53590 0.00002 0.00467 0.00181 0.00648 0.54238 D99 2.52154 -0.00012 0.00463 0.00139 0.00602 2.52756 D100 -1.65999 0.00005 0.00410 0.00214 0.00624 -1.65375 D101 1.41873 -0.00009 -0.00130 -0.00043 -0.00173 1.41701 D102 -0.69239 0.00002 -0.00159 -0.00050 -0.00209 -0.69448 D103 -2.81892 0.00003 -0.00169 -0.00046 -0.00215 -2.82107 D104 -0.63218 -0.00008 -0.00118 0.00009 -0.00109 -0.63327 D105 -2.74331 0.00004 -0.00147 0.00002 -0.00145 -2.74476 D106 1.41335 0.00005 -0.00157 0.00006 -0.00151 1.41184 D107 -2.72605 -0.00015 -0.00071 -0.00070 -0.00140 -2.72746 D108 1.44601 -0.00003 -0.00100 -0.00077 -0.00177 1.44424 D109 -0.68052 -0.00002 -0.00110 -0.00073 -0.00183 -0.68235 D110 0.00064 0.00001 -0.00006 0.00080 0.00074 0.00138 D111 3.12143 0.00001 0.00095 0.00137 0.00231 3.12374 D112 -3.13142 0.00000 -0.00293 -0.00044 -0.00337 -3.13479 D113 -0.01064 0.00000 -0.00193 0.00013 -0.00180 -0.01244 D114 -0.04212 0.00001 0.00436 -0.00081 0.00354 -0.03858 D115 3.12519 -0.00000 0.00312 -0.00153 0.00159 3.12678 D116 3.10421 -0.00000 0.00352 -0.00016 0.00336 3.10757 D117 -0.01166 -0.00001 0.00228 -0.00087 0.00141 -0.01026 Item Value Threshold Converged? Maximum Force 0.001122 0.002500 YES RMS Force 0.000186 0.001667 YES Maximum Displacement 0.247047 0.010000 NO RMS Displacement 0.064506 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.887050 0.000000 3 P 2.762980 5.268719 0.000000 4 O 1.594547 1.674235 4.091170 0.000000 5 O 1.627574 3.772704 1.659022 2.556151 0.000000 6 O 3.984835 1.595950 6.546889 2.504463 4.984229 7 O 1.581622 4.013862 3.255521 2.482217 2.556430 8 O 3.140861 1.595721 5.592273 2.560491 4.392084 9 O 3.292158 5.391027 1.585717 4.625412 2.554424 10 O 4.061467 6.206523 1.587133 5.098279 2.556882 11 O 7.936403 6.076425 9.942589 6.393224 8.315843 12 O 5.993607 4.273160 8.473358 4.512577 6.896965 13 O 1.496987 3.148721 3.164109 2.585166 2.558948 14 O 3.623975 1.471005 5.405516 2.621840 3.942634 15 O 3.074243 5.917166 1.486667 4.519469 2.551936 16 O 9.813108 8.349885 12.540137 8.918282 11.326350 17 N 5.527040 4.235785 8.205695 4.850422 7.072301 18 N 7.822867 6.036227 10.461245 6.459791 8.951234 19 N 6.213605 4.444252 8.970491 5.047251 7.572151 20 N 7.650552 6.204546 10.372825 6.817115 9.180568 21 N 9.542417 7.860454 12.250393 8.324881 10.829059 22 C 5.222952 2.662868 7.597075 3.664374 5.969162 23 C 7.406331 5.562576 9.901322 5.929352 8.323511 24 C 5.797650 3.753614 8.099076 4.214017 6.454507 25 C 7.291620 5.092448 9.494870 5.701186 7.839349 26 C 8.022251 5.780858 10.440985 6.456831 8.804475 27 C 6.453631 4.923090 9.198295 5.548053 7.949120 28 C 7.370105 5.611712 10.099956 6.132748 8.663587 29 C 8.702991 7.173438 11.447908 7.745880 10.186607 30 C 8.517989 6.852210 11.262631 7.377844 9.886576 31 C 9.146621 7.415888 11.788665 7.823163 10.302330 32 H 2.126346 4.859678 2.779801 3.325743 2.608170 33 H 2.656645 2.163632 4.902625 2.624595 3.915226 34 H 4.547543 6.816350 2.144412 5.558241 3.092199 35 H 2.862128 4.805549 2.139052 4.190202 2.623936 36 H 7.680933 5.958409 9.483268 6.181230 7.877985 37 H 4.856726 3.306322 7.526669 4.108322 6.334617 38 H 6.088316 4.963648 8.661663 5.600073 7.656049 39 H 5.329925 3.610326 8.067825 4.094421 6.631314 40 H 5.290752 2.681157 7.403534 3.786665 5.779604 41 H 5.985724 3.279966 8.448984 4.492432 6.857336 42 H 7.915829 6.334320 10.299243 6.479995 8.747036 43 H 5.364142 3.734654 7.450345 3.829579 5.816086 44 H 7.569932 5.151966 9.677571 5.987074 8.021831 45 H 9.064715 6.851869 11.438039 7.496753 9.797756 46 H 8.083830 5.625305 10.583839 6.540287 8.959180 47 H 9.848898 8.135150 12.419321 8.483563 10.908501 6 7 8 9 10 6 O 0.000000 7 O 4.668951 0.000000 8 O 2.462839 4.178911 0.000000 9 O 6.861549 4.179376 5.421487 0.000000 10 O 7.473882 4.571624 6.787308 2.458955 0.000000 11 O 4.871882 8.217302 7.315392 10.686511 10.317178 12 O 2.760953 6.080907 5.081668 9.136050 9.281462 13 O 4.451596 2.651955 2.722560 2.952459 4.586118 14 O 2.616329 4.981287 2.659295 5.373421 6.036077 15 O 7.001451 2.814458 6.083527 2.658858 2.628443 16 O 7.168314 9.668676 7.749348 12.753897 13.854360 17 N 3.662947 5.745910 3.262807 8.229037 9.561345 18 N 4.457855 7.773249 6.382476 11.027194 11.417218 19 N 3.116666 6.329750 4.286447 9.289597 10.126084 20 N 5.199955 7.655042 5.479403 10.504211 11.703923 21 N 6.353424 9.372110 7.861576 12.739683 13.336286 22 C 1.453016 5.938740 3.699105 7.932037 8.325854 23 C 3.991828 7.448784 6.262327 10.551854 10.694601 24 C 2.425672 6.195018 4.884809 8.694221 8.738594 25 C 3.801674 7.724758 6.207155 10.068636 10.013476 26 C 4.282536 8.326463 6.593467 10.976423 11.119278 27 C 3.921926 6.552965 4.292259 9.359383 10.487506 28 C 4.137585 7.355116 5.625359 10.526713 11.195761 29 C 5.959078 8.610000 6.659593 11.692110 12.726110 30 C 5.440238 8.416506 6.671347 11.649274 12.424760 31 C 5.842875 9.001180 7.678023 12.372823 12.760643 32 H 5.625175 0.990375 4.983906 3.837924 4.096172 33 H 3.302969 3.768644 0.990869 4.603376 6.185835 34 H 7.967631 4.761123 7.453891 3.281945 0.972724 35 H 6.286081 3.880383 4.619442 0.983358 3.307901 36 H 4.956429 8.021567 7.330561 10.259545 9.729248 37 H 2.905008 5.313854 2.311975 7.494902 8.826022 38 H 4.573756 6.316051 3.761476 8.547088 10.074983 39 H 2.245571 5.472492 3.677740 8.459879 9.178055 40 H 2.092051 6.215067 3.924324 7.665259 7.972675 41 H 2.046134 6.709858 3.937737 8.659281 9.250607 42 H 4.817743 7.800017 7.121831 11.083817 11.024269 43 H 2.727449 5.706090 5.065509 8.184766 7.970882 44 H 4.049266 8.202047 6.289045 10.124653 10.123395 45 H 5.368330 9.324840 7.682546 12.012219 12.060754 46 H 4.155266 8.509149 6.250706 10.969446 11.337170 47 H 6.545322 9.670785 8.541728 13.082819 13.306449 11 12 13 14 15 11 O 0.000000 12 O 3.081678 0.000000 13 O 8.908344 6.809216 0.000000 14 O 6.212037 5.097642 3.813296 0.000000 15 O 10.382643 8.665615 3.569393 6.363433 0.000000 16 O 8.886406 6.446786 9.810292 9.517699 12.377306 17 N 7.659557 4.777468 5.280096 5.512683 8.230323 18 N 4.360155 2.343421 8.416126 6.970675 10.519118 19 N 5.688244 2.850716 6.468692 5.608178 9.046130 20 N 7.957086 5.188020 7.554962 7.415904 10.295387 21 N 6.412171 4.568193 9.959220 8.887657 12.178085 22 C 3.752418 2.431407 5.754065 3.027588 8.167985 23 C 2.932103 1.428307 8.168576 6.307639 10.071280 24 C 2.460146 1.435628 6.618090 4.196461 8.524928 25 C 1.419298 2.385421 8.082545 5.272739 9.988357 26 C 2.368271 2.361150 8.704666 6.207206 10.809210 27 C 7.071782 4.212667 6.428322 6.157065 9.198735 28 C 5.401692 2.863793 7.755543 6.687746 10.125606 29 C 7.829029 5.286410 8.762402 8.343695 11.339226 30 C 6.524686 4.185489 8.802466 7.954273 11.204812 31 C 5.194293 3.666547 9.721534 8.349878 11.776854 32 H 9.062183 7.027452 3.003654 5.695144 1.975301 33 H 8.115776 5.881362 1.863052 3.055918 5.373510 34 H 10.526093 9.552118 5.244180 6.730355 2.681560 35 H 10.409039 8.668106 2.146461 4.920061 2.988846 36 H 0.970221 3.567497 8.714278 5.933907 9.993786 37 H 7.269579 4.541709 4.581665 4.532208 7.703364 38 H 8.635667 5.775576 5.624895 6.180814 8.654083 39 H 5.210510 2.255614 5.721181 4.816954 8.176614 40 H 3.975223 3.379721 5.797019 2.475072 8.154208 41 H 4.129607 2.754756 6.322021 3.657584 9.007425 42 H 2.843126 2.069252 8.813809 7.068529 10.389719 43 H 2.572506 2.052240 6.372831 4.086609 7.877855 44 H 2.087629 3.302031 8.251961 5.054799 10.317612 45 H 2.500263 3.296952 9.783545 7.212506 11.798482 46 H 3.312675 2.821623 8.586226 6.039843 11.001672 47 H 5.026386 4.111964 10.525831 8.985775 12.413010 16 17 18 19 20 16 O 0.000000 17 N 4.613895 0.000000 18 N 4.600640 4.799737 0.000000 19 N 4.086152 2.328489 2.488911 0.000000 20 N 2.299366 2.317725 4.092698 2.392948 0.000000 21 N 3.061857 5.451969 2.254364 3.578087 3.766168 22 C 7.439053 4.635437 4.142820 3.502658 5.734080 23 C 6.021619 5.438681 1.453672 3.184871 5.248834 24 C 7.543739 5.387612 3.506385 3.745739 6.127900 25 C 7.959948 6.503681 3.684325 4.613099 6.872828 26 C 6.743957 6.121675 2.521666 3.968563 5.988397 27 C 3.477247 1.377495 3.666951 1.394774 1.295963 28 C 3.597757 3.562123 1.375077 1.377561 2.733181 29 C 1.219283 3.636226 3.609585 2.867745 1.416608 30 C 2.384975 4.093304 2.215837 2.425592 2.422160 31 C 4.270770 5.737916 1.396410 3.550687 4.496562 32 H 10.538822 6.618480 8.729210 7.299515 8.538792 33 H 8.414215 3.821356 7.234950 5.103363 6.121355 34 H 14.240703 10.071939 11.699638 10.536214 12.147556 35 H 11.940448 7.380253 10.443580 8.577271 9.674745 36 H 9.672145 8.063288 5.173027 6.253902 8.590914 37 H 5.466285 1.012982 4.985271 2.536453 3.180925 38 H 4.622543 1.011495 5.631358 3.207479 2.430469 39 H 5.056252 2.525022 2.780501 1.013610 3.271031 40 H 8.456027 5.460108 5.167867 4.554550 6.711044 41 H 6.779854 4.331470 3.831726 3.119071 5.167718 42 H 6.597822 6.315240 2.065111 4.081538 6.036684 43 H 8.406392 5.978927 4.335428 4.532845 6.921470 44 H 8.513535 6.878816 4.515316 5.173175 7.358054 45 H 7.173783 7.093396 3.040556 4.876570 6.723867 46 H 6.240624 5.632980 2.632332 3.606297 5.440894 47 H 5.191230 6.778976 2.159975 4.543257 5.575402 21 22 23 24 25 21 N 0.000000 22 C 6.178869 0.000000 23 C 3.636398 3.385559 0.000000 24 C 5.735313 1.524813 2.356243 0.000000 25 C 5.784202 2.544553 2.383502 1.547486 0.000000 26 C 4.403273 3.206079 1.536926 2.382617 1.527599 27 C 4.087686 4.563696 4.550920 5.045942 5.953675 28 C 2.260363 4.164157 2.562404 3.986769 4.489258 29 C 2.591754 6.244804 4.976720 6.364490 6.865773 30 C 1.384355 5.488046 3.641575 5.329300 5.674871 31 C 1.303971 5.487085 2.530158 4.799262 4.710084 32 H 10.301787 6.874969 8.392796 7.116247 8.631919 33 H 8.676648 4.584519 7.118414 5.700570 7.074991 34 H 13.623495 8.805730 10.950736 9.069877 10.336846 35 H 12.072301 7.428644 10.063931 8.287378 9.686756 36 H 7.294193 3.876956 3.725000 2.686716 1.961221 37 H 5.977916 3.950187 5.370466 4.898576 6.071890 38 H 5.995940 5.544766 6.373289 6.371512 7.449814 39 H 4.320251 2.817922 3.027827 3.053463 4.177142 40 H 7.210452 1.093422 4.293099 2.173171 2.884963 41 H 5.652625 1.093402 3.340787 2.175763 2.747911 42 H 3.947819 4.244864 1.096025 2.967468 2.841569 43 H 6.585404 2.154225 3.118628 1.096821 2.199362 44 H 6.506098 2.623068 3.354204 2.209172 1.099978 45 H 4.572783 4.249457 2.205299 3.345302 2.181734 46 H 4.246707 3.090664 2.169288 2.800128 2.177464 47 H 2.130204 6.040851 2.801193 5.149211 4.809906 26 27 28 29 30 26 C 0.000000 27 C 5.290183 0.000000 28 C 3.468361 2.333954 0.000000 29 C 5.738369 2.377363 2.463866 0.000000 30 C 4.459844 2.721242 1.377768 1.470387 0.000000 31 C 3.343419 4.455620 2.193415 3.581898 2.135739 32 H 9.278276 7.471601 8.317436 9.509352 9.352220 33 H 7.519128 4.987467 6.454083 7.363416 7.461397 34 H 11.447703 10.942314 11.542722 13.116586 12.767225 35 H 10.497962 8.557333 9.854615 10.901016 10.933745 36 H 3.224971 7.616612 6.127145 8.575970 7.320433 37 H 5.901039 2.067951 3.895910 4.423890 4.669965 38 H 7.016803 1.995445 4.323514 3.845961 4.612482 39 H 3.856913 2.099235 2.074690 3.840127 3.306645 40 H 3.865915 5.531445 5.237853 7.272836 6.543864 41 H 2.959142 4.108429 3.719782 5.629227 4.932185 42 H 2.181228 5.411553 3.331470 5.633091 4.232190 43 H 3.295872 5.784963 4.842925 7.216793 6.195846 44 H 2.199263 6.425397 5.176176 7.430849 6.332640 45 H 1.091949 6.162980 4.158214 6.281549 4.929792 46 H 1.094634 4.796635 3.213284 5.253068 4.125318 47 H 3.453383 5.520205 3.222952 4.610817 3.193314 31 32 33 34 35 31 C 0.000000 32 H 9.937960 0.000000 33 H 8.522688 4.444996 0.000000 34 H 13.013338 4.181682 6.879588 0.000000 35 H 11.776657 3.700316 3.744735 4.112660 0.000000 36 H 6.091657 8.813187 8.067489 9.919120 10.058705 37 H 6.082620 6.205267 2.980504 9.386860 6.653990 38 H 6.447777 7.119335 4.172434 10.617450 7.647097 39 H 4.045477 6.455339 4.484417 9.572303 7.798205 40 H 6.482866 7.087660 4.729785 8.499725 7.230465 41 H 5.085250 7.667958 4.904696 9.772989 8.074492 42 H 2.707511 8.697998 7.925298 11.190597 10.660441 43 H 5.605770 6.562447 5.752675 8.233433 7.885438 44 H 5.513698 9.097643 7.168665 10.517625 9.745470 45 H 3.444613 10.264604 8.610438 12.356732 11.557169 46 H 3.440120 9.484100 7.218948 11.745420 10.417774 47 H 1.082592 10.591008 9.392035 13.512880 12.536976 36 37 38 39 40 36 H 0.000000 37 H 7.581386 0.000000 38 H 9.048271 1.707267 0.000000 39 H 5.656562 2.421505 3.521518 0.000000 40 H 3.876288 4.661628 6.311522 3.867406 0.000000 41 H 4.441280 3.722636 5.172429 2.730917 1.784953 42 H 3.642666 6.295065 7.253822 3.889513 5.073575 43 H 2.444812 5.440328 6.972866 3.704596 2.466696 44 H 2.340396 6.343775 7.775272 4.764844 2.602029 45 H 3.439044 6.931751 7.961049 4.861504 4.809813 46 H 4.077278 5.409947 6.453047 3.666738 3.761624 47 H 5.957102 7.075918 7.514675 4.926986 6.968951 41 42 43 44 45 41 H 0.000000 42 H 4.348569 0.000000 43 H 3.072812 3.443934 0.000000 44 H 2.700549 3.900907 2.797435 0.000000 45 H 3.981062 2.428576 4.130595 2.710185 0.000000 46 H 2.482895 3.054040 3.853652 2.443661 1.778555 47 H 5.708327 2.611973 5.879487 5.639954 3.235991 46 47 46 H 0.000000 47 H 3.769604 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.341925 -0.558061 -0.374820 2 15 0 1.213931 0.315893 1.369571 3 15 0 6.057915 -0.134035 -0.653492 4 8 0 2.028803 0.301482 -0.092906 5 8 0 4.561871 0.519173 -0.357645 6 8 0 -0.272385 0.584532 0.854061 7 8 0 3.166956 -0.978525 -1.889457 8 8 0 1.129287 -1.231450 1.750218 9 8 0 6.436375 -0.848245 0.710755 10 8 0 7.031368 1.119424 -0.638588 11 8 0 -2.671670 4.620564 -0.445601 12 8 0 -2.236618 1.590966 -0.804777 13 8 0 3.587987 -1.622713 0.648381 14 8 0 1.775413 1.283327 2.324907 15 8 0 5.980914 -0.928736 -1.907565 16 8 0 -5.978285 -3.624132 -0.201673 17 7 0 -1.544782 -2.850090 0.814661 18 7 0 -4.372519 0.631065 -0.895000 19 7 0 -2.832915 -1.036544 0.126460 20 7 0 -3.792866 -3.213393 0.383407 21 7 0 -6.169904 -0.710438 -1.122888 22 6 0 -1.040683 1.731423 1.307508 23 6 0 -3.633588 1.882541 -0.864131 24 6 0 -1.568091 2.489037 0.093870 25 6 0 -2.614860 3.556851 0.492320 26 6 0 -3.919183 2.773604 0.355124 27 6 0 -2.790619 -2.394033 0.443995 28 6 0 -4.027934 -0.607957 -0.408252 29 6 0 -5.055753 -2.830009 -0.131286 30 6 0 -5.130314 -1.422270 -0.549315 31 6 0 -5.695518 0.488343 -1.318396 32 1 0 4.056200 -1.165825 -2.283166 33 1 0 2.002518 -1.682663 1.624935 34 1 0 7.284998 1.385239 -1.539257 35 1 0 5.688890 -1.402273 1.029046 36 1 0 -1.837065 5.114104 -0.411221 37 1 0 -0.910098 -2.216545 1.285756 38 1 0 -1.575138 -3.786401 1.196135 39 1 0 -1.980039 -0.531226 -0.084870 40 1 0 -0.411336 2.373337 1.929954 41 1 0 -1.858422 1.328517 1.911244 42 1 0 -3.855082 2.415949 -1.795627 43 1 0 -0.727496 2.935941 -0.450825 44 1 0 -2.452207 3.932735 1.513206 45 1 0 -4.774529 3.436098 0.207344 46 1 0 -4.101886 2.151250 1.236893 47 1 0 -6.225850 1.320097 -1.764420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2226053 0.0573958 0.0502775 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4061.9735981596 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67159354 A.U. after 12 cycles Convg = 0.7120D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000726400 RMS 0.000146792 Step number 92 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 2.13D-01 DXMaxT set to 6.40D-01 Eigenvalues --- 0.00125 0.00313 0.00359 0.00415 0.00484 Eigenvalues --- 0.00528 0.00606 0.00774 0.00969 0.01069 Eigenvalues --- 0.01236 0.01395 0.01650 0.01933 0.02066 Eigenvalues --- 0.02323 0.02362 0.02651 0.02882 0.03028 Eigenvalues --- 0.03075 0.03185 0.03354 0.03576 0.03938 Eigenvalues --- 0.04328 0.04431 0.04594 0.05054 0.05216 Eigenvalues --- 0.05414 0.05556 0.05653 0.05893 0.06010 Eigenvalues --- 0.06574 0.06601 0.06645 0.07542 0.07782 Eigenvalues --- 0.08432 0.08696 0.10892 0.11850 0.11959 Eigenvalues --- 0.13736 0.14223 0.14379 0.14505 0.15112 Eigenvalues --- 0.15410 0.15470 0.15721 0.15955 0.16006 Eigenvalues --- 0.16095 0.16268 0.16527 0.16769 0.16871 Eigenvalues --- 0.17435 0.17762 0.18046 0.18521 0.19966 Eigenvalues --- 0.20302 0.21030 0.21137 0.21445 0.22145 Eigenvalues --- 0.22964 0.23055 0.23819 0.24208 0.24491 Eigenvalues --- 0.24872 0.24968 0.25073 0.25567 0.25890 Eigenvalues --- 0.26359 0.27051 0.27698 0.27798 0.28876 Eigenvalues --- 0.32802 0.33908 0.34077 0.34274 0.34318 Eigenvalues --- 0.34348 0.34399 0.34500 0.37309 0.38182 Eigenvalues --- 0.38517 0.40429 0.41502 0.41900 0.43983 Eigenvalues --- 0.44347 0.45593 0.46632 0.49425 0.50628 Eigenvalues --- 0.51086 0.51981 0.54796 0.55723 0.56337 Eigenvalues --- 0.58698 0.61121 0.61301 0.62060 0.63338 Eigenvalues --- 0.64640 0.67121 0.70964 0.73415 0.76741 Eigenvalues --- 0.77404 0.79212 0.79977 0.80602 0.91521 Eigenvalues --- 0.93917 0.95876 0.97922 0.98814 0.99920 Eigenvalues --- 1.00712 1.01947 1.05679 1.20976 1.54918 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.34030 -0.41063 -0.31885 0.58446 -0.14360 DIIS coeff's: -0.40004 0.11793 0.96920 -0.92347 0.18469 Cosine: 0.719 > 0.500 Length: 1.230 GDIIS step was calculated using 10 of the last 66 vectors. Iteration 1 RMS(Cart)= 0.00986810 RMS(Int)= 0.00003300 Iteration 2 RMS(Cart)= 0.00013107 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01326 -0.00005 -0.00007 -0.00005 -0.00012 3.01314 R2 3.07567 0.00042 0.00050 0.00058 0.00108 3.07675 R3 2.98883 -0.00011 0.00020 -0.00025 -0.00005 2.98878 R4 2.82890 0.00010 0.00011 -0.00005 0.00006 2.82896 R5 3.16385 0.00024 -0.00015 0.00028 0.00012 3.16397 R6 3.01591 -0.00022 0.00010 -0.00021 -0.00010 3.01580 R7 3.01548 -0.00031 0.00061 -0.00052 0.00009 3.01556 R8 2.77980 0.00003 -0.00004 0.00013 0.00009 2.77989 R9 3.13510 0.00035 -0.00084 0.00002 -0.00081 3.13428 R10 2.99657 0.00024 0.00036 0.00015 0.00051 2.99708 R11 2.99925 0.00046 0.00025 0.00029 0.00054 2.99979 R12 2.80939 0.00002 -0.00006 0.00002 -0.00004 2.80935 R13 2.74580 -0.00039 -0.00052 -0.00039 -0.00091 2.74489 R14 1.87154 0.00008 -0.00027 0.00021 -0.00005 1.87149 R15 1.87247 0.00026 -0.00023 0.00032 0.00009 1.87256 R16 1.85828 -0.00013 0.00008 -0.00021 -0.00013 1.85815 R17 1.83818 -0.00003 0.00002 -0.00010 -0.00008 1.83811 R18 2.68209 0.00012 0.00013 0.00014 0.00027 2.68235 R19 1.83345 -0.00001 -0.00001 0.00002 0.00001 1.83346 R20 2.69911 0.00020 0.00038 -0.00001 0.00037 2.69948 R21 2.71294 0.00022 0.00008 0.00013 0.00021 2.71316 R22 2.30411 0.00014 -0.00016 0.00012 -0.00005 2.30406 R23 2.60309 -0.00021 0.00013 -0.00009 0.00005 2.60313 R24 1.91426 0.00005 0.00014 0.00000 0.00015 1.91441 R25 1.91145 0.00009 0.00013 0.00002 0.00015 1.91160 R26 2.74704 0.00010 -0.00047 -0.00001 -0.00047 2.74657 R27 2.59852 0.00009 0.00005 -0.00020 -0.00014 2.59838 R28 2.63883 0.00005 0.00016 0.00000 0.00018 2.63901 R29 2.63574 0.00016 0.00065 -0.00021 0.00045 2.63619 R30 2.60321 -0.00017 -0.00020 -0.00036 -0.00055 2.60266 R31 1.91544 -0.00005 -0.00007 -0.00009 -0.00016 1.91529 R32 2.44902 -0.00010 -0.00025 -0.00007 -0.00032 2.44869 R33 2.67700 -0.00034 0.00105 -0.00033 0.00072 2.67772 R34 2.61605 -0.00018 0.00005 -0.00011 -0.00007 2.61599 R35 2.46415 -0.00009 -0.00018 0.00011 -0.00007 2.46408 R36 2.88148 0.00008 -0.00018 0.00027 0.00009 2.88157 R37 2.06627 0.00002 0.00002 0.00002 0.00004 2.06631 R38 2.06623 0.00003 0.00012 0.00008 0.00019 2.06642 R39 2.90437 0.00005 -0.00018 -0.00002 -0.00019 2.90418 R40 2.07119 -0.00001 -0.00004 0.00002 -0.00002 2.07117 R41 2.92432 -0.00015 0.00004 -0.00011 -0.00007 2.92426 R42 2.07269 -0.00003 0.00001 -0.00004 -0.00003 2.07266 R43 2.88674 -0.00009 -0.00019 0.00018 -0.00001 2.88673 R44 2.07866 -0.00001 0.00001 -0.00005 -0.00004 2.07862 R45 2.06348 -0.00002 -0.00002 -0.00004 -0.00006 2.06343 R46 2.06856 0.00003 -0.00009 0.00012 0.00003 2.06859 R47 2.60360 0.00021 0.00017 0.00002 0.00019 2.60380 R48 2.77863 -0.00019 -0.00052 -0.00026 -0.00079 2.77784 R49 2.04580 -0.00001 -0.00002 -0.00002 -0.00005 2.04575 A1 1.83238 0.00000 -0.00025 0.00024 -0.00001 1.83237 A2 1.79416 -0.00005 0.00044 -0.00021 0.00022 1.79438 A3 1.98001 -0.00001 0.00003 -0.00004 -0.00001 1.98000 A4 1.84313 0.00009 -0.00048 0.00039 -0.00009 1.84304 A5 1.91803 0.00005 -0.00014 -0.00026 -0.00040 1.91764 A6 2.07565 -0.00007 0.00033 -0.00005 0.00028 2.07593 A7 1.74423 0.00010 0.00033 0.00018 0.00051 1.74474 A8 1.79860 -0.00015 -0.00005 -0.00068 -0.00072 1.79788 A9 1.96837 0.00005 0.00015 -0.00010 0.00005 1.96843 A10 1.76285 0.00016 0.00086 -0.00022 0.00064 1.76348 A11 2.04267 -0.00003 -0.00005 0.00022 0.00017 2.04284 A12 2.09793 -0.00010 -0.00101 0.00048 -0.00054 2.09739 A13 1.81228 -0.00002 0.00055 -0.00014 0.00041 1.81269 A14 1.81363 -0.00002 -0.00005 0.00024 0.00019 1.81383 A15 1.89040 0.00002 -0.00018 0.00020 0.00002 1.89042 A16 1.77343 0.00003 0.00001 0.00009 0.00010 1.77353 A17 2.09132 -0.00007 -0.00037 -0.00017 -0.00054 2.09078 A18 2.05089 0.00005 0.00013 -0.00018 -0.00004 2.05084 A19 2.16505 -0.00016 -0.00367 0.00106 -0.00262 2.16243 A20 1.99702 -0.00007 -0.00002 0.00007 0.00004 1.99706 A21 2.12292 -0.00047 -0.00176 0.00054 -0.00122 2.12170 A22 1.90884 0.00008 -0.00024 0.00042 0.00018 1.90903 A23 1.94406 -0.00010 -0.00190 0.00012 -0.00178 1.94228 A24 1.92923 -0.00001 -0.00018 0.00039 0.00021 1.92945 A25 1.94663 -0.00002 0.00012 -0.00024 -0.00012 1.94651 A26 1.90011 -0.00003 -0.00028 0.00013 -0.00014 1.89997 A27 1.93239 -0.00003 -0.00055 0.00012 -0.00042 1.93197 A28 2.07686 -0.00007 -0.00055 -0.00031 -0.00087 2.07600 A29 1.96147 -0.00002 -0.00047 -0.00005 -0.00053 1.96094 A30 2.00683 0.00006 -0.00083 0.00021 -0.00064 2.00620 A31 2.26637 0.00073 0.00006 0.00009 0.00011 2.26648 A32 2.18465 -0.00066 -0.00004 0.00001 -0.00007 2.18458 A33 1.82622 -0.00006 -0.00000 0.00011 0.00009 1.82631 A34 2.00146 -0.00005 -0.00015 0.00026 0.00007 2.00153 A35 2.10268 -0.00000 -0.00046 0.00058 0.00009 2.10277 A36 2.08736 0.00008 -0.00008 0.00065 0.00054 2.08790 A37 2.13568 0.00004 -0.00012 0.00016 0.00001 2.13569 A38 1.83552 0.00002 -0.00007 0.00020 0.00013 1.83564 A39 1.90359 0.00048 0.00145 0.00031 0.00176 1.90535 A40 1.91420 -0.00020 -0.00044 -0.00026 -0.00071 1.91349 A41 1.85138 -0.00009 -0.00001 -0.00009 -0.00010 1.85127 A42 1.93958 -0.00032 -0.00038 -0.00030 -0.00068 1.93890 A43 1.94323 0.00011 -0.00027 0.00036 0.00009 1.94332 A44 1.90971 0.00003 -0.00032 -0.00001 -0.00033 1.90938 A45 1.89896 0.00029 -0.00002 -0.00005 -0.00007 1.89889 A46 1.84121 -0.00007 -0.00043 -0.00011 -0.00053 1.84069 A47 1.90956 -0.00004 0.00003 0.00012 0.00015 1.90971 A48 2.00591 0.00001 0.00039 0.00008 0.00047 2.00639 A49 1.87361 -0.00021 0.00006 0.00004 0.00010 1.87371 A50 1.93318 0.00002 -0.00005 -0.00009 -0.00013 1.93305 A51 1.92674 0.00048 0.00024 0.00027 0.00051 1.92725 A52 1.85234 -0.00007 0.00003 0.00018 0.00021 1.85255 A53 1.87644 -0.00011 0.00015 -0.00030 -0.00015 1.87629 A54 1.95183 -0.00031 -0.00060 -0.00032 -0.00092 1.95090 A55 1.90989 -0.00010 0.00031 0.00013 0.00044 1.91033 A56 1.94456 0.00013 -0.00011 0.00005 -0.00007 1.94450 A57 1.95420 0.00002 0.00013 0.00006 0.00018 1.95438 A58 1.86580 -0.00017 -0.00002 -0.00019 -0.00021 1.86559 A59 1.94242 0.00002 -0.00001 -0.00014 -0.00015 1.94227 A60 1.77281 0.00014 -0.00030 0.00023 -0.00007 1.77273 A61 1.95492 -0.00007 0.00012 0.00002 0.00013 1.95505 A62 1.96581 0.00007 0.00007 0.00006 0.00012 1.96593 A63 1.78222 -0.00002 -0.00069 0.00024 -0.00044 1.78177 A64 1.97137 -0.00002 0.00016 0.00002 0.00018 1.97155 A65 1.91817 0.00003 -0.00018 0.00008 -0.00010 1.91807 A66 1.94971 -0.00013 0.00026 -0.00014 0.00012 1.94982 A67 1.94086 0.00015 -0.00016 0.00013 -0.00004 1.94083 A68 1.89993 -0.00001 0.00052 -0.00028 0.00024 1.90017 A69 1.99425 -0.00004 -0.00032 -0.00008 -0.00040 1.99386 A70 2.09752 0.00000 0.00025 0.00030 0.00055 2.09807 A71 2.19105 0.00003 0.00008 -0.00023 -0.00016 2.19089 A72 2.25896 0.00020 0.00004 0.00001 0.00006 2.25902 A73 1.87110 -0.00008 -0.00013 0.00008 -0.00004 1.87106 A74 2.15310 -0.00012 0.00009 -0.00009 -0.00001 2.15309 A75 2.11674 0.00000 -0.00033 -0.00001 -0.00032 2.11642 A76 2.17581 -0.00000 0.00043 -0.00001 0.00043 2.17624 A77 1.99062 -0.00000 -0.00010 0.00002 -0.00012 1.99051 A78 1.91704 0.00004 0.00010 -0.00015 -0.00005 1.91699 A79 2.27596 -0.00014 -0.00036 0.00019 -0.00015 2.27581 A80 2.08998 0.00010 0.00027 -0.00003 0.00021 2.09020 A81 1.97488 0.00008 0.00010 -0.00024 -0.00013 1.97475 A82 2.10658 -0.00006 -0.00006 -0.00001 -0.00007 2.10651 A83 2.20170 -0.00002 -0.00004 0.00025 0.00020 2.20191 D1 -1.82995 0.00008 0.00854 0.00468 0.01321 -1.81673 D2 2.52876 -0.00000 0.00898 0.00425 0.01323 2.54199 D3 0.26456 0.00013 0.00822 0.00449 0.01271 0.27728 D4 -3.12652 0.00006 0.00029 0.00131 0.00160 -3.12492 D5 -1.23753 0.00003 0.00049 0.00131 0.00181 -1.23572 D6 1.02144 0.00005 0.00048 0.00136 0.00184 1.02328 D7 2.71674 0.00009 -0.00381 -0.00044 -0.00425 2.71249 D8 0.80032 0.00008 -0.00354 -0.00075 -0.00429 0.79602 D9 -1.36247 -0.00002 -0.00318 -0.00070 -0.00388 -1.36635 D10 -2.61105 -0.00002 -0.01189 0.00070 -0.01119 -2.62225 D11 -0.79837 0.00014 -0.01091 0.00036 -0.01055 -0.80892 D12 1.48985 -0.00007 -0.01213 0.00038 -0.01175 1.47810 D13 -2.13187 -0.00019 -0.01139 0.00236 -0.00903 -2.14090 D14 2.30957 -0.00009 -0.01163 0.00308 -0.00855 2.30102 D15 -0.00163 -0.00007 -0.01098 0.00247 -0.00851 -0.01014 D16 0.80967 -0.00008 0.00726 -0.00253 0.00472 0.81439 D17 2.60797 0.00003 0.00784 -0.00258 0.00526 2.61323 D18 -1.39817 0.00006 0.00781 -0.00213 0.00568 -1.39249 D19 -1.33214 0.00006 0.00248 -0.00129 0.00119 -1.33095 D20 3.10214 0.00003 0.00230 -0.00142 0.00088 3.10302 D21 0.90870 -0.00002 0.00227 -0.00146 0.00081 0.90951 D22 0.84245 0.00002 -0.00391 0.00063 -0.00328 0.83917 D23 2.72153 -0.00000 -0.00380 0.00088 -0.00292 2.71861 D24 -1.26837 0.00005 -0.00389 0.00059 -0.00330 -1.27167 D25 -1.79914 -0.00005 0.00167 -0.00185 -0.00018 -1.79932 D26 2.60603 -0.00003 0.00110 -0.00181 -0.00071 2.60532 D27 0.28827 -0.00001 0.00149 -0.00153 -0.00004 0.28823 D28 2.22786 -0.00039 0.00335 -0.00284 0.00051 2.22838 D29 0.10005 -0.00017 0.00318 -0.00250 0.00068 0.10073 D30 -1.96060 -0.00005 0.00380 -0.00230 0.00150 -1.95910 D31 -1.16958 0.00004 0.00103 -0.00072 0.00031 -1.16927 D32 -3.09655 -0.00004 0.00133 -0.00091 0.00042 -3.09613 D33 1.03337 -0.00003 0.00127 -0.00077 0.00051 1.03388 D34 -2.43691 -0.00026 -0.00366 -0.00097 -0.00463 -2.44154 D35 -0.27601 -0.00012 -0.00345 -0.00096 -0.00442 -0.28042 D36 1.80427 -0.00016 -0.00373 -0.00106 -0.00479 1.79947 D37 1.98087 -0.00003 0.00153 0.00146 0.00299 1.98386 D38 -0.13740 0.00012 0.00209 0.00159 0.00368 -0.13372 D39 -2.22008 0.00006 0.00213 0.00159 0.00373 -2.21636 D40 0.54224 0.00004 0.00249 0.00166 0.00414 0.54638 D41 -2.62658 0.00006 0.00256 0.00145 0.00400 -2.62258 D42 2.96180 0.00005 -0.00029 0.00156 0.00128 2.96309 D43 -0.20702 0.00006 -0.00022 0.00136 0.00115 -0.20587 D44 0.46275 0.00002 0.00363 -0.00195 0.00169 0.46444 D45 -1.59671 -0.00010 0.00394 -0.00183 0.00211 -1.59460 D46 2.52756 0.00002 0.00369 -0.00181 0.00188 2.52945 D47 -2.81425 0.00005 0.00276 0.00045 0.00322 -2.81104 D48 1.40947 -0.00008 0.00308 0.00057 0.00364 1.41311 D49 -0.74944 0.00004 0.00282 0.00059 0.00341 -0.74603 D50 -0.12471 -0.00006 -0.00069 0.00164 0.00094 -0.12377 D51 3.02274 -0.00004 -0.00060 0.00144 0.00083 3.02357 D52 3.13118 -0.00003 0.00003 -0.00038 -0.00034 3.13084 D53 -0.00455 -0.00001 0.00013 -0.00057 -0.00045 -0.00500 D54 -3.02761 -0.00007 0.00084 -0.00160 -0.00076 -3.02838 D55 0.12105 -0.00007 0.00043 -0.00151 -0.00108 0.11997 D56 0.00666 0.00002 0.00015 0.00030 0.00045 0.00711 D57 -3.12786 0.00002 -0.00025 0.00039 0.00014 -3.12773 D58 3.00299 0.00002 -0.00124 0.00092 -0.00032 3.00268 D59 -0.10967 0.00000 -0.00131 0.00112 -0.00019 -0.10986 D60 0.31013 -0.00006 0.00061 -0.00266 -0.00206 0.30807 D61 -2.80253 -0.00008 0.00053 -0.00246 -0.00193 -2.80446 D62 -3.06850 0.00001 0.00112 -0.00122 -0.00010 -3.06860 D63 0.06639 -0.00001 0.00102 -0.00099 0.00002 0.06642 D64 -0.37140 0.00006 -0.00081 0.00231 0.00150 -0.36989 D65 2.76350 0.00004 -0.00092 0.00254 0.00163 2.76513 D66 -3.01741 -0.00003 0.00017 -0.00057 -0.00040 -3.01781 D67 0.09368 -0.00001 0.00024 -0.00080 -0.00055 0.09313 D68 3.11790 0.00002 0.00073 0.00060 0.00134 3.11923 D69 -0.02808 0.00003 0.00104 0.00025 0.00129 -0.02679 D70 0.00263 0.00001 0.00043 -0.00048 -0.00005 0.00259 D71 -3.11702 -0.00000 -0.00014 -0.00059 -0.00073 -3.11775 D72 -0.00577 -0.00002 -0.00036 0.00010 -0.00025 -0.00603 D73 3.12829 -0.00002 0.00008 0.00001 0.00008 3.12837 D74 0.89126 0.00018 0.00090 -0.00182 -0.00092 0.89034 D75 2.94937 0.00021 0.00071 -0.00162 -0.00091 2.94846 D76 -1.17058 0.00008 0.00038 -0.00169 -0.00131 -1.17190 D77 3.00365 0.00004 0.00105 -0.00213 -0.00108 3.00257 D78 -1.22143 0.00007 0.00087 -0.00193 -0.00106 -1.22249 D79 0.94180 -0.00006 0.00053 -0.00201 -0.00147 0.94033 D80 -1.14584 -0.00007 0.00018 -0.00210 -0.00192 -1.14776 D81 0.91227 -0.00004 -0.00000 -0.00191 -0.00191 0.91037 D82 3.07551 -0.00017 -0.00033 -0.00198 -0.00231 3.07319 D83 0.57590 0.00008 0.00341 -0.00009 0.00332 0.57922 D84 2.67231 -0.00009 0.00337 -0.00010 0.00327 2.67558 D85 -1.48546 -0.00010 0.00403 -0.00039 0.00364 -1.48182 D86 2.66762 0.00040 0.00332 -0.00018 0.00314 2.67076 D87 -1.51916 0.00023 0.00328 -0.00019 0.00309 -1.51607 D88 0.60626 0.00023 0.00394 -0.00048 0.00346 0.60972 D89 -1.48862 0.00015 0.00365 -0.00013 0.00352 -1.48510 D90 0.60779 -0.00002 0.00361 -0.00014 0.00347 0.61126 D91 2.73321 -0.00002 0.00427 -0.00043 0.00384 2.73705 D92 -1.49508 0.00010 0.00030 -0.00150 -0.00120 -1.49627 D93 0.49010 -0.00002 0.00017 -0.00158 -0.00140 0.48870 D94 2.59198 0.00011 0.00013 -0.00137 -0.00124 2.59073 D95 2.68602 -0.00027 0.00033 -0.00176 -0.00143 2.68459 D96 -1.61198 -0.00039 0.00020 -0.00184 -0.00164 -1.61362 D97 0.48989 -0.00025 0.00016 -0.00163 -0.00148 0.48841 D98 0.54238 -0.00000 0.00044 -0.00173 -0.00129 0.54109 D99 2.52756 -0.00012 0.00031 -0.00181 -0.00150 2.52606 D100 -1.65375 0.00001 0.00026 -0.00160 -0.00133 -1.65508 D101 1.41701 -0.00007 -0.00208 0.00102 -0.00106 1.41595 D102 -0.69448 0.00003 -0.00199 0.00093 -0.00106 -0.69554 D103 -2.82107 0.00002 -0.00273 0.00130 -0.00143 -2.82250 D104 -0.63327 -0.00009 -0.00208 0.00093 -0.00115 -0.63441 D105 -2.74476 0.00001 -0.00199 0.00084 -0.00115 -2.74591 D106 1.41184 0.00000 -0.00273 0.00121 -0.00152 1.41032 D107 -2.72746 -0.00012 -0.00207 0.00075 -0.00132 -2.72878 D108 1.44424 -0.00002 -0.00198 0.00066 -0.00132 1.44292 D109 -0.68235 -0.00003 -0.00272 0.00103 -0.00169 -0.68404 D110 0.00138 0.00000 -0.00035 0.00067 0.00032 0.00171 D111 3.12374 0.00001 0.00015 0.00077 0.00092 3.12466 D112 -3.13479 0.00002 -0.00027 0.00049 0.00022 -3.13457 D113 -0.01244 0.00002 0.00023 0.00059 0.00082 -0.01162 D114 -0.03858 -0.00001 -0.00031 -0.00041 -0.00072 -0.03930 D115 3.12678 -0.00002 -0.00094 -0.00053 -0.00146 3.12532 D116 3.10757 -0.00002 -0.00063 -0.00004 -0.00068 3.10689 D117 -0.01026 -0.00003 -0.00125 -0.00016 -0.00142 -0.01168 Item Value Threshold Converged? Maximum Force 0.000726 0.002500 YES RMS Force 0.000147 0.001667 YES Maximum Displacement 0.044771 0.010000 NO RMS Displacement 0.009868 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885046 0.000000 3 P 2.763134 5.260786 0.000000 4 O 1.594485 1.674301 4.091083 0.000000 5 O 1.628146 3.763994 1.658592 2.556547 0.000000 6 O 3.987282 1.595894 6.543891 2.505008 4.979843 7 O 1.581595 4.017085 3.254453 2.482367 2.556781 8 O 3.141840 1.595767 5.589650 2.559844 4.387800 9 O 3.292028 5.383536 1.585987 4.626280 2.554700 10 O 4.062162 6.195487 1.587419 5.098730 2.556953 11 O 7.950090 6.076564 9.949056 6.405078 8.321687 12 O 6.005520 4.275149 8.481053 4.518180 6.901670 13 O 1.497019 3.147199 3.165025 2.585131 2.559097 14 O 3.616050 1.471054 5.385593 2.621983 3.923696 15 O 3.074672 5.913200 1.486646 4.518932 2.551579 16 O 9.824509 8.364157 12.554186 8.920399 11.334575 17 N 5.536360 4.251253 8.218045 4.851949 7.080407 18 N 7.835186 6.042584 10.471109 6.464188 8.956953 19 N 6.225684 4.456190 8.981903 5.051646 7.579648 20 N 7.661082 6.219706 10.385941 6.819166 9.188661 21 N 9.554309 7.869918 12.261648 8.327808 10.835214 22 C 5.225595 2.661496 7.591947 3.668164 5.963993 23 C 7.418441 5.565287 9.909305 5.935075 8.328283 24 C 5.807424 3.754182 8.101839 4.222129 6.456329 25 C 7.300651 5.091449 9.496308 5.709642 7.840578 26 C 8.030467 5.780462 10.443343 6.462323 8.805481 27 C 6.464626 4.937942 9.210890 5.550945 7.957294 28 C 7.382150 5.621521 10.110921 6.136575 8.670202 29 C 8.714537 7.187374 11.461289 7.748385 10.194603 30 C 8.529802 6.863535 11.274512 7.380840 9.893484 31 C 9.158806 7.422937 11.798898 7.826843 10.307909 32 H 2.126431 4.860780 2.777480 3.325129 2.606791 33 H 2.657733 2.162497 4.900843 2.624198 3.911770 34 H 4.548436 6.806059 2.144563 5.558499 3.092274 35 H 2.861227 4.798649 2.139392 4.190065 2.623231 36 H 7.694991 5.958166 9.489321 6.194611 7.884165 37 H 4.868904 3.324331 7.540488 4.114586 6.345429 38 H 6.096296 4.980441 8.674265 5.601083 7.664355 39 H 5.342347 3.619005 8.078859 4.098717 6.638510 40 H 5.290790 2.678408 7.393436 3.791527 5.771041 41 H 5.986293 3.278164 8.442147 4.493902 6.850503 42 H 7.929773 6.335988 10.309268 6.486022 8.753034 43 H 5.378179 3.736984 7.456819 3.842226 5.821897 44 H 7.575605 5.149313 9.674228 5.994871 8.019700 45 H 9.074175 6.851297 11.441704 7.503293 9.800010 46 H 8.086832 5.622856 10.581086 6.541766 8.955641 47 H 9.860920 8.140366 12.428743 8.487180 10.913319 6 7 8 9 10 6 O 0.000000 7 O 4.679993 0.000000 8 O 2.463476 4.186383 0.000000 9 O 6.857565 4.177301 5.417200 0.000000 10 O 7.466953 4.571957 6.781527 2.459488 0.000000 11 O 4.873007 8.245979 7.315682 10.688038 10.317746 12 O 2.762949 6.106194 5.087389 9.141369 9.283951 13 O 4.453190 2.652181 2.723037 2.952311 4.586637 14 O 2.616459 4.977142 2.658967 5.355497 6.011121 15 O 7.004063 2.813041 6.086336 2.658665 2.628640 16 O 7.179052 9.685139 7.770025 12.770047 13.864529 17 N 3.672322 5.756299 3.285472 8.243862 9.571542 18 N 4.463908 7.797942 6.393268 11.035483 11.421667 19 N 3.126752 6.349705 4.302397 9.300894 10.133590 20 N 5.210964 7.669064 5.500719 10.519554 11.713912 21 N 6.361649 9.394123 7.876813 12.750844 13.342240 22 C 1.452531 5.951599 3.695414 7.924436 8.315987 23 C 3.994859 7.475053 6.268255 10.556975 10.696943 24 C 2.426839 6.217156 4.886101 8.694096 8.736033 25 C 3.801652 7.747567 6.204575 10.065539 10.009418 26 C 4.282803 8.348879 6.591882 10.974375 11.116338 27 C 3.932879 6.568220 4.312826 9.373471 10.497003 28 C 4.146197 7.376903 5.639810 10.537222 11.202056 29 C 5.969782 8.627226 6.679733 11.707151 12.735549 30 C 5.449706 8.436804 6.688255 11.661565 12.432000 31 C 5.849474 9.025445 7.690364 12.381946 12.765153 32 H 5.634440 0.990347 4.991465 3.835275 4.094644 33 H 3.304023 3.775290 0.990918 4.599448 6.181329 34 H 7.962105 4.761922 7.449595 3.282218 0.972684 35 H 6.282423 3.878173 4.615298 0.983289 3.307913 36 H 4.957258 8.049969 7.330415 10.260674 9.729355 37 H 2.915437 5.327654 2.334654 7.509765 8.837979 38 H 4.583632 6.322331 3.784967 8.563369 10.086215 39 H 2.252656 5.494407 3.690507 8.470052 9.185019 40 H 2.091140 6.224268 3.917512 7.652554 7.957559 41 H 2.045715 6.721314 3.931535 8.649118 9.239061 42 H 4.819948 7.829661 7.128877 11.090856 11.027944 43 H 2.729975 5.731910 5.070073 8.188842 7.971741 44 H 4.047966 8.220779 6.281986 10.116093 10.114713 45 H 5.368607 9.349580 7.680547 12.010659 12.058944 46 H 4.153269 8.525198 6.244760 10.962273 11.329734 47 H 6.550530 9.696083 8.552376 13.090631 13.309663 11 12 13 14 15 11 O 0.000000 12 O 3.082874 0.000000 13 O 8.916752 6.819593 0.000000 14 O 6.205678 5.096058 3.806940 0.000000 15 O 10.398653 8.681636 3.571912 6.347750 0.000000 16 O 8.885391 6.446912 9.827283 9.537244 12.396719 17 N 7.661229 4.777720 5.295149 5.533975 8.245052 18 N 4.358496 2.343316 8.428970 6.976221 10.537574 19 N 5.689169 2.851424 6.482891 5.622497 9.063416 20 N 7.957672 5.188375 7.570996 7.436878 10.312556 21 N 6.409949 4.567798 9.973980 8.898559 12.197271 22 C 3.751792 2.431971 5.753544 3.026025 8.169548 23 C 2.930755 1.428506 8.179077 6.307368 10.088523 24 C 2.460382 1.435741 6.624537 4.192920 8.535433 25 C 1.419440 2.385670 8.086505 5.268036 9.998577 26 C 2.368194 2.360748 8.708731 6.205233 10.820776 27 C 7.073153 4.213411 6.443780 6.176709 9.215509 28 C 5.401256 2.863999 7.769566 6.699022 10.143723 29 C 7.828358 5.286500 8.778931 8.362291 11.358077 30 C 6.523732 4.185526 8.817649 7.968273 11.223536 31 C 5.191580 3.666113 9.735174 8.356517 11.795915 32 H 9.088582 7.051887 3.005576 5.686659 1.973009 33 H 8.118168 5.889421 1.863597 3.052109 5.377017 34 H 10.530345 9.556979 5.245166 6.705790 2.681652 35 H 10.410271 8.673549 2.145792 4.904378 2.989972 36 H 0.970226 3.568555 8.722647 5.925786 10.008926 37 H 7.272410 4.543346 4.597066 4.555633 7.719561 38 H 8.637760 5.775989 5.639748 6.205648 8.667523 39 H 5.211380 2.256169 5.734630 4.825903 8.194128 40 H 3.973497 3.379823 5.793029 2.471446 8.150412 41 H 4.128241 2.756382 6.318873 3.657979 9.007867 42 H 2.838974 2.069524 8.826493 7.064862 10.410145 43 H 2.572341 2.052213 6.383536 4.081864 7.891580 44 H 2.087628 3.302017 8.251336 5.049686 10.322694 45 H 2.500554 3.297338 9.788167 7.209685 11.812161 46 H 3.312840 2.819290 8.584862 6.038883 11.007409 47 H 5.022432 4.111183 10.538767 8.989327 12.432059 16 17 18 19 20 16 O 0.000000 17 N 4.614326 0.000000 18 N 4.600495 4.799374 0.000000 19 N 4.086073 2.328410 2.488611 0.000000 20 N 2.299481 2.317970 4.092528 2.392911 0.000000 21 N 3.061689 5.451787 2.254314 3.577811 3.766019 22 C 7.449136 4.642694 4.148107 3.510817 5.744053 23 C 6.021271 5.438203 1.453422 3.184588 5.248579 24 C 7.547306 5.391312 3.507694 3.749554 6.132086 25 C 7.961540 6.504647 3.684648 4.614188 6.874657 26 C 6.743591 6.118969 2.521750 3.966458 5.987230 27 C 3.477240 1.377520 3.666920 1.395010 1.295793 28 C 3.597760 3.561857 1.375001 1.377268 2.733098 29 C 1.219258 3.636753 3.609241 2.867716 1.416987 30 C 2.384841 4.093217 2.215822 2.425415 2.422032 31 C 4.270628 5.737717 1.396502 3.550497 4.496475 32 H 10.559502 6.632561 8.754907 7.321152 8.556646 33 H 8.436521 3.844263 7.247745 5.120231 6.143633 34 H 14.251220 10.081846 11.706218 10.544822 12.157607 35 H 11.957690 7.395875 10.452350 8.589021 9.691052 36 H 9.672008 8.066536 5.171532 6.255938 8.592724 37 H 5.465449 1.013061 4.984925 2.536384 3.180160 38 H 4.622648 1.011576 5.631016 3.207438 2.430399 39 H 5.056647 2.524598 2.780471 1.013526 3.271139 40 H 8.467936 5.469806 5.172928 4.563551 6.723082 41 H 6.793555 4.338272 3.840244 3.128650 5.180128 42 H 6.597608 6.315873 2.064963 4.082152 6.036964 43 H 8.409042 5.984920 4.335037 4.537435 6.925966 44 H 8.516969 6.880051 4.516598 5.174727 7.361193 45 H 7.170896 7.089483 3.039458 4.873238 6.720650 46 H 6.241569 5.627263 2.633564 3.601952 5.439051 47 H 5.191128 6.778691 2.159996 4.542995 5.575301 21 22 23 24 25 21 N 0.000000 22 C 6.186842 0.000000 23 C 3.636127 3.387470 0.000000 24 C 5.737375 1.524859 2.356160 0.000000 25 C 5.785535 2.543766 2.382989 1.547450 0.000000 26 C 4.404748 3.206348 1.536824 2.382515 1.527593 27 C 4.087579 4.572913 4.550875 5.050289 5.955369 28 C 2.260381 4.171925 2.562175 3.989662 4.490354 29 C 2.591249 6.254721 4.976257 6.368099 6.867338 30 C 1.384320 5.497029 3.641391 5.332375 5.676475 31 C 1.303934 5.493278 2.529971 4.800431 4.710889 32 H 10.326282 6.885109 8.418816 7.135911 8.652282 33 H 8.693731 4.581269 7.126585 5.703444 7.073866 34 H 13.630936 8.797955 10.955835 9.069745 10.336103 35 H 12.084355 7.421259 10.069222 8.287359 9.683436 36 H 7.292111 3.875788 3.723544 2.686753 1.961256 37 H 5.977275 3.957032 5.370366 4.903375 6.072885 38 H 5.995642 5.553272 6.372952 6.375893 7.451534 39 H 4.320349 2.821633 3.027522 3.055591 4.176566 40 H 7.218969 1.093445 4.294374 2.172743 2.884001 41 H 5.665159 1.093504 3.344550 2.175944 2.746196 42 H 3.946854 4.244780 1.096015 2.965294 2.839043 43 H 6.585043 2.154577 3.117173 1.096804 2.199269 44 H 6.509424 2.621647 3.354032 2.209216 1.099956 45 H 4.572342 4.249358 2.205309 3.345432 2.181788 46 H 4.251400 3.090182 2.169139 2.799177 2.177444 47 H 2.130256 6.045562 2.800916 5.149220 4.810124 26 27 28 29 30 26 C 0.000000 27 C 5.288504 0.000000 28 C 3.467627 2.333956 0.000000 29 C 5.737733 2.377557 2.463739 0.000000 30 C 4.460136 2.721177 1.377869 1.469969 0.000000 31 C 3.345315 4.455645 2.193506 3.581492 2.135784 32 H 9.299469 7.489954 8.340967 9.530244 9.375199 33 H 7.519105 5.008578 6.470030 7.384964 7.479826 34 H 11.448142 10.952110 11.550476 13.126508 12.775583 35 H 10.495642 8.572162 9.865714 10.917063 10.946883 36 H 3.224865 7.619305 6.127335 8.576226 7.320046 37 H 5.897456 2.067526 3.895440 4.423377 4.669329 38 H 7.014627 1.995185 4.323237 3.846262 4.612244 39 H 3.853472 2.099435 2.074671 3.840474 3.306827 40 H 3.866477 5.542468 5.246043 7.284376 6.553741 41 H 2.959436 4.119001 3.730788 5.642656 4.945211 42 H 2.181034 5.412344 3.331654 5.632813 4.231941 43 H 3.295341 5.790369 4.844976 7.219694 6.197493 44 H 2.199327 6.427834 5.178304 7.434091 6.335909 45 H 1.091919 6.159708 4.155906 6.278566 4.927994 46 H 1.094650 4.792989 3.212558 5.253238 4.127173 47 H 3.456074 5.520188 3.222973 4.610412 3.193361 31 32 33 34 35 31 C 0.000000 32 H 9.963865 0.000000 33 H 8.537066 4.452397 0.000000 34 H 13.019855 4.180457 6.876597 0.000000 35 H 11.786504 3.698650 3.740768 4.112810 0.000000 36 H 6.088840 8.838713 8.069353 9.922810 10.059570 37 H 6.082254 6.221710 3.001966 9.398960 6.669035 38 H 6.447536 7.129991 4.196466 10.627805 7.664322 39 H 4.045613 6.478237 4.498821 9.580724 7.808617 40 H 6.489008 7.093039 4.722530 8.486664 7.218183 41 H 5.095672 7.677283 4.898713 9.763914 8.064395 42 H 2.706338 8.727739 7.935215 11.197301 10.667803 43 H 5.604247 6.585179 5.759243 8.236353 7.889740 44 H 5.516195 9.113271 7.162332 10.512414 9.736595 45 H 3.445096 10.288341 8.610175 12.358823 11.555168 46 H 3.445294 9.499003 7.213938 11.741222 10.410203 47 H 1.082567 10.617714 9.404919 13.518436 12.545527 36 37 38 39 40 36 H 0.000000 37 H 7.586300 0.000000 38 H 9.052099 1.707054 0.000000 39 H 5.658438 2.421626 3.521168 0.000000 40 H 3.873642 4.671271 6.323080 3.871681 0.000000 41 H 4.439211 3.726124 5.180702 2.733962 1.784846 42 H 3.637990 6.296460 7.254386 3.890869 5.071991 43 H 2.444684 5.449047 6.979455 3.708788 2.466032 44 H 2.340449 6.344202 7.777647 4.763690 2.600971 45 H 3.439311 6.926979 7.957348 4.857856 4.809762 46 H 4.077402 5.401883 6.448265 3.659599 3.762635 47 H 5.952639 7.075533 7.514374 4.927017 6.973263 41 42 43 44 45 41 H 0.000000 42 H 4.350771 0.000000 43 H 3.073146 3.439522 0.000000 44 H 2.696990 3.898668 2.797918 0.000000 45 H 3.980493 2.429342 4.130369 2.709826 0.000000 46 H 2.482349 3.054371 3.852671 2.444182 1.778699 47 H 5.717284 2.610081 5.876186 5.641936 3.238147 46 47 46 H 0.000000 47 H 3.776166 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.346722 -0.568362 -0.375870 2 15 0 1.220650 0.321865 1.359297 3 15 0 6.061547 -0.132699 -0.649425 4 8 0 2.028404 0.287239 -0.106860 5 8 0 4.561835 0.515241 -0.363125 6 8 0 -0.267858 0.586807 0.848390 7 8 0 3.180340 -1.003002 -1.887441 8 8 0 1.136356 -1.220587 1.759556 9 8 0 6.439131 -0.836631 0.720708 10 8 0 7.029452 1.125460 -0.639733 11 8 0 -2.676592 4.619948 -0.446974 12 8 0 -2.241441 1.589037 -0.805210 13 8 0 3.594004 -1.622418 0.658000 14 8 0 1.789030 1.299769 2.299854 15 8 0 5.992568 -0.936250 -1.898291 16 8 0 -5.989854 -3.620813 -0.197314 17 7 0 -1.553828 -2.852828 0.814554 18 7 0 -4.378799 0.632211 -0.890743 19 7 0 -2.840719 -1.037651 0.128596 20 7 0 -3.802852 -3.213589 0.384754 21 7 0 -6.177630 -0.707202 -1.119026 22 6 0 -1.033958 1.734974 1.300773 23 6 0 -3.638387 1.882531 -0.860274 24 6 0 -1.568700 2.489316 0.088249 25 6 0 -2.614117 3.556675 0.491299 26 6 0 -3.918562 2.772476 0.360924 27 6 0 -2.799680 -2.395625 0.445258 28 6 0 -4.035267 -0.607462 -0.405126 29 6 0 -5.066124 -2.827994 -0.128386 30 6 0 -5.138698 -1.420521 -0.546193 31 6 0 -5.702084 0.491148 -1.314107 32 1 0 4.072366 -1.185662 -2.276946 33 1 0 2.010360 -1.671735 1.639137 34 1 0 7.284986 1.386137 -1.541322 35 1 0 5.692353 -1.389886 1.041780 36 1 0 -1.842038 5.113887 -0.417276 37 1 0 -0.920159 -2.220403 1.288679 38 1 0 -1.584913 -3.789875 1.194372 39 1 0 -1.987381 -0.532700 -0.081345 40 1 0 -0.401070 2.379183 1.917271 41 1 0 -1.848061 1.334266 1.911035 42 1 0 -3.861923 2.417625 -1.790304 43 1 0 -0.731866 2.936276 -0.462127 44 1 0 -2.446673 3.933392 1.511078 45 1 0 -4.775277 3.434251 0.218167 46 1 0 -4.095699 2.149291 1.243263 47 1 0 -6.231547 1.323801 -1.759427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2228141 0.0572846 0.0501699 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4060.5278712799 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67160324 A.U. after 10 cycles Convg = 0.4168D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000453100 RMS 0.000077412 Step number 93 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 4.11D-02 DXMaxT set to 6.40D-01 Eigenvalues --- 0.00109 0.00284 0.00357 0.00400 0.00488 Eigenvalues --- 0.00522 0.00610 0.00789 0.00957 0.01050 Eigenvalues --- 0.01234 0.01388 0.01614 0.01904 0.02064 Eigenvalues --- 0.02324 0.02372 0.02629 0.02884 0.03026 Eigenvalues --- 0.03096 0.03206 0.03371 0.03573 0.03976 Eigenvalues --- 0.04322 0.04442 0.04590 0.05040 0.05209 Eigenvalues --- 0.05409 0.05561 0.05652 0.05894 0.06008 Eigenvalues --- 0.06561 0.06582 0.06642 0.07543 0.07812 Eigenvalues --- 0.08439 0.08700 0.10895 0.11861 0.11989 Eigenvalues --- 0.13763 0.14214 0.14398 0.14524 0.15126 Eigenvalues --- 0.15423 0.15500 0.15690 0.15971 0.16000 Eigenvalues --- 0.16093 0.16396 0.16601 0.16768 0.16882 Eigenvalues --- 0.17426 0.17791 0.18076 0.18532 0.19935 Eigenvalues --- 0.20315 0.21050 0.21176 0.21520 0.22101 Eigenvalues --- 0.22967 0.23059 0.23818 0.24227 0.24514 Eigenvalues --- 0.24869 0.24967 0.25117 0.25538 0.25897 Eigenvalues --- 0.26526 0.27038 0.27719 0.27807 0.28905 Eigenvalues --- 0.32872 0.33908 0.34076 0.34274 0.34322 Eigenvalues --- 0.34346 0.34402 0.34503 0.37328 0.38195 Eigenvalues --- 0.38504 0.40394 0.41699 0.42387 0.43775 Eigenvalues --- 0.44142 0.45547 0.48282 0.48913 0.51070 Eigenvalues --- 0.51156 0.52051 0.54749 0.55709 0.56327 Eigenvalues --- 0.59027 0.61133 0.61431 0.62178 0.62930 Eigenvalues --- 0.64745 0.67320 0.71041 0.71569 0.76774 Eigenvalues --- 0.77697 0.79190 0.80421 0.80727 0.90047 Eigenvalues --- 0.93064 0.95592 0.97263 0.98907 0.99818 Eigenvalues --- 1.00683 1.01922 1.05695 1.19834 1.51996 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.359 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.28222 0.28016 -1.13460 -0.08218 0.76034 DIIS coeff's: 0.20323 -0.77665 0.88717 -0.41969 Cosine: 0.667 > 0.500 Length: 1.319 GDIIS step was calculated using 9 of the last 67 vectors. Iteration 1 RMS(Cart)= 0.01954506 RMS(Int)= 0.00006223 Iteration 2 RMS(Cart)= 0.00046878 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01314 0.00006 -0.00011 -0.00014 -0.00025 3.01289 R2 3.07675 0.00025 0.00056 0.00054 0.00111 3.07786 R3 2.98878 -0.00020 -0.00012 -0.00024 -0.00036 2.98842 R4 2.82896 0.00001 -0.00007 0.00007 -0.00000 2.82895 R5 3.16397 0.00026 0.00016 0.00049 0.00066 3.16463 R6 3.01580 -0.00028 0.00012 -0.00027 -0.00015 3.01565 R7 3.01556 -0.00024 -0.00022 -0.00070 -0.00092 3.01464 R8 2.77989 0.00005 0.00006 -0.00000 0.00006 2.77994 R9 3.13428 0.00045 -0.00150 0.00023 -0.00127 3.13301 R10 2.99708 0.00005 0.00034 0.00008 0.00042 2.99751 R11 2.99979 0.00026 0.00013 0.00030 0.00042 3.00021 R12 2.80935 0.00011 0.00005 0.00014 0.00019 2.80955 R13 2.74489 -0.00009 -0.00022 -0.00047 -0.00070 2.74419 R14 1.87149 0.00018 0.00013 0.00024 0.00037 1.87185 R15 1.87256 0.00019 0.00007 0.00017 0.00024 1.87280 R16 1.85815 -0.00007 -0.00019 0.00001 -0.00017 1.85797 R17 1.83811 0.00001 -0.00009 0.00004 -0.00005 1.83806 R18 2.68235 0.00006 0.00004 0.00011 0.00014 2.68250 R19 1.83346 -0.00001 0.00002 -0.00003 -0.00002 1.83344 R20 2.69948 -0.00013 0.00008 -0.00009 -0.00001 2.69947 R21 2.71316 -0.00008 0.00021 -0.00021 -0.00001 2.71315 R22 2.30406 0.00013 -0.00005 0.00010 0.00005 2.30412 R23 2.60313 0.00001 0.00023 -0.00015 0.00008 2.60321 R24 1.91441 0.00004 0.00006 -0.00010 -0.00004 1.91437 R25 1.91160 0.00005 0.00009 -0.00004 0.00004 1.91164 R26 2.74657 -0.00005 0.00006 -0.00004 0.00002 2.74659 R27 2.59838 -0.00010 -0.00002 -0.00015 -0.00016 2.59822 R28 2.63901 -0.00001 -0.00001 0.00005 0.00005 2.63906 R29 2.63619 -0.00010 0.00003 -0.00012 -0.00008 2.63611 R30 2.60266 -0.00002 -0.00036 -0.00013 -0.00049 2.60217 R31 1.91529 0.00004 -0.00009 0.00003 -0.00006 1.91522 R32 2.44869 0.00002 -0.00020 0.00003 -0.00017 2.44852 R33 2.67772 -0.00031 0.00044 -0.00022 0.00022 2.67794 R34 2.61599 -0.00002 -0.00004 0.00000 -0.00005 2.61594 R35 2.46408 0.00005 0.00003 -0.00000 0.00003 2.46411 R36 2.88157 -0.00007 0.00008 0.00040 0.00049 2.88205 R37 2.06631 0.00002 -0.00007 0.00013 0.00007 2.06638 R38 2.06642 -0.00001 -0.00003 -0.00000 -0.00003 2.06639 R39 2.90418 0.00001 0.00006 -0.00008 -0.00001 2.90416 R40 2.07117 -0.00000 -0.00008 0.00005 -0.00004 2.07113 R41 2.92426 0.00001 -0.00022 -0.00000 -0.00022 2.92403 R42 2.07266 -0.00001 -0.00002 -0.00002 -0.00004 2.07262 R43 2.88673 0.00003 0.00020 -0.00020 -0.00001 2.88673 R44 2.07862 -0.00001 0.00001 -0.00002 -0.00000 2.07861 R45 2.06343 -0.00000 -0.00007 0.00006 -0.00001 2.06342 R46 2.06859 0.00003 -0.00000 0.00002 0.00002 2.06860 R47 2.60380 0.00002 0.00016 -0.00001 0.00015 2.60394 R48 2.77784 0.00003 -0.00041 0.00009 -0.00033 2.77751 R49 2.04575 0.00001 -0.00004 0.00000 -0.00003 2.04572 A1 1.83237 0.00007 0.00025 0.00026 0.00051 1.83288 A2 1.79438 -0.00013 0.00024 -0.00020 0.00003 1.79442 A3 1.98000 0.00000 -0.00063 0.00026 -0.00037 1.97963 A4 1.84304 0.00008 -0.00023 0.00013 -0.00010 1.84294 A5 1.91764 0.00005 -0.00010 -0.00026 -0.00035 1.91728 A6 2.07593 -0.00006 0.00049 -0.00014 0.00035 2.07628 A7 1.74474 -0.00016 0.00148 -0.00008 0.00140 1.74614 A8 1.79788 0.00004 0.00006 -0.00052 -0.00045 1.79743 A9 1.96843 0.00006 -0.00075 0.00006 -0.00069 1.96773 A10 1.76348 0.00001 -0.00107 -0.00027 -0.00134 1.76215 A11 2.04284 0.00004 -0.00023 -0.00001 -0.00025 2.04259 A12 2.09739 -0.00001 0.00068 0.00064 0.00133 2.09872 A13 1.81269 -0.00005 0.00043 -0.00052 -0.00009 1.81259 A14 1.81383 -0.00003 0.00029 -0.00037 -0.00008 1.81374 A15 1.89042 0.00005 0.00001 0.00065 0.00065 1.89107 A16 1.77353 0.00002 0.00028 0.00051 0.00078 1.77431 A17 2.09078 -0.00002 -0.00054 -0.00010 -0.00064 2.09014 A18 2.05084 0.00002 -0.00027 -0.00027 -0.00054 2.05030 A19 2.16243 0.00012 -0.00079 0.00033 -0.00047 2.16196 A20 1.99706 0.00000 0.00092 -0.00030 0.00062 1.99768 A21 2.12170 0.00025 0.00065 0.00086 0.00151 2.12321 A22 1.90903 0.00008 -0.00022 0.00065 0.00043 1.90946 A23 1.94228 0.00009 0.00050 -0.00046 0.00005 1.94233 A24 1.92945 -0.00005 0.00008 0.00002 0.00010 1.92955 A25 1.94651 -0.00003 -0.00025 -0.00041 -0.00066 1.94584 A26 1.89997 -0.00001 0.00008 -0.00030 -0.00023 1.89974 A27 1.93197 0.00001 0.00007 -0.00012 -0.00005 1.93192 A28 2.07600 -0.00009 -0.00007 -0.00021 -0.00028 2.07572 A29 1.96094 0.00003 0.00014 0.00044 0.00057 1.96151 A30 2.00620 0.00005 0.00002 0.00039 0.00041 2.00660 A31 2.26648 -0.00015 0.00025 -0.00037 -0.00019 2.26630 A32 2.18458 0.00012 0.00015 0.00036 0.00044 2.18502 A33 1.82631 0.00003 0.00010 -0.00004 0.00004 1.82634 A34 2.00153 -0.00004 0.00012 0.00011 0.00020 2.00173 A35 2.10277 0.00002 0.00005 0.00009 0.00010 2.10287 A36 2.08790 0.00004 0.00063 0.00035 0.00094 2.08883 A37 2.13569 0.00007 -0.00004 0.00005 -0.00002 2.13566 A38 1.83564 0.00001 0.00005 0.00003 0.00007 1.83571 A39 1.90535 -0.00011 0.00145 0.00065 0.00210 1.90745 A40 1.91349 0.00018 0.00013 0.00033 0.00045 1.91394 A41 1.85127 0.00001 -0.00113 -0.00051 -0.00163 1.84964 A42 1.93890 -0.00013 -0.00002 -0.00062 -0.00064 1.93827 A43 1.94332 0.00006 -0.00027 0.00038 0.00011 1.94343 A44 1.90938 -0.00000 -0.00020 -0.00022 -0.00042 1.90897 A45 1.89889 -0.00017 -0.00010 -0.00004 -0.00013 1.89875 A46 1.84069 0.00002 0.00022 -0.00040 -0.00018 1.84051 A47 1.90971 0.00005 0.00001 -0.00011 -0.00010 1.90961 A48 2.00639 0.00013 -0.00008 0.00017 0.00009 2.00648 A49 1.87371 -0.00000 -0.00007 0.00024 0.00017 1.87389 A50 1.93305 -0.00004 0.00001 0.00011 0.00012 1.93317 A51 1.92725 0.00008 0.00057 -0.00032 0.00026 1.92751 A52 1.85255 0.00002 -0.00005 -0.00013 -0.00017 1.85238 A53 1.87629 -0.00006 -0.00048 0.00019 -0.00028 1.87601 A54 1.95090 -0.00011 -0.00069 0.00001 -0.00068 1.95023 A55 1.91033 -0.00001 0.00019 0.00022 0.00041 1.91074 A56 1.94450 0.00008 0.00046 0.00001 0.00047 1.94497 A57 1.95438 0.00002 -0.00021 0.00046 0.00025 1.95463 A58 1.86559 0.00002 -0.00003 0.00006 0.00003 1.86562 A59 1.94227 -0.00001 -0.00017 0.00018 0.00001 1.94228 A60 1.77273 -0.00004 0.00003 -0.00037 -0.00034 1.77239 A61 1.95505 0.00001 0.00023 -0.00012 0.00011 1.95516 A62 1.96593 0.00001 0.00016 -0.00026 -0.00010 1.96583 A63 1.78177 -0.00004 0.00021 -0.00043 -0.00023 1.78155 A64 1.97155 0.00001 -0.00002 0.00014 0.00012 1.97167 A65 1.91807 0.00001 -0.00024 0.00011 -0.00012 1.91795 A66 1.94982 0.00002 0.00031 -0.00023 0.00008 1.94990 A67 1.94083 0.00002 -0.00020 0.00029 0.00009 1.94092 A68 1.90017 -0.00002 -0.00006 0.00010 0.00004 1.90021 A69 1.99386 -0.00006 -0.00023 -0.00006 -0.00029 1.99357 A70 2.09807 0.00007 0.00018 0.00020 0.00039 2.09846 A71 2.19089 -0.00001 0.00004 -0.00012 -0.00009 2.19080 A72 2.25902 -0.00005 0.00012 -0.00017 -0.00007 2.25895 A73 1.87106 0.00002 -0.00009 0.00012 0.00004 1.87110 A74 2.15309 0.00003 0.00000 0.00005 0.00003 2.15312 A75 2.11642 0.00002 -0.00022 0.00003 -0.00017 2.11625 A76 2.17624 -0.00004 0.00024 -0.00013 0.00013 2.17637 A77 1.99051 0.00002 -0.00002 0.00010 0.00004 1.99055 A78 1.91699 -0.00002 -0.00000 -0.00009 -0.00009 1.91690 A79 2.27581 0.00009 -0.00012 0.00029 0.00019 2.27600 A80 2.09020 -0.00007 0.00012 -0.00018 -0.00008 2.09012 A81 1.97475 -0.00003 -0.00006 -0.00002 -0.00007 1.97468 A82 2.10651 0.00000 -0.00004 0.00000 -0.00004 2.10646 A83 2.20191 0.00003 0.00010 0.00002 0.00011 2.20202 D1 -1.81673 -0.00002 0.01280 0.00272 0.01552 -1.80122 D2 2.54199 -0.00008 0.01287 0.00257 0.01544 2.55743 D3 0.27728 0.00009 0.01249 0.00272 0.01521 0.29249 D4 -3.12492 0.00008 0.00209 0.00066 0.00275 -3.12217 D5 -1.23572 -0.00001 0.00236 0.00058 0.00294 -1.23278 D6 1.02328 0.00001 0.00275 0.00033 0.00308 1.02636 D7 2.71249 0.00014 -0.00306 -0.00060 -0.00366 2.70883 D8 0.79602 0.00008 -0.00334 -0.00085 -0.00419 0.79183 D9 -1.36635 -0.00001 -0.00337 -0.00052 -0.00388 -1.37024 D10 -2.62225 -0.00001 -0.00603 0.00056 -0.00547 -2.62771 D11 -0.80892 -0.00003 -0.00672 0.00013 -0.00659 -0.81551 D12 1.47810 0.00001 -0.00631 0.00060 -0.00571 1.47239 D13 -2.14090 -0.00004 0.01176 0.00474 0.01650 -2.12440 D14 2.30102 -0.00004 0.01158 0.00537 0.01694 2.31796 D15 -0.01014 -0.00006 0.01176 0.00475 0.01651 0.00637 D16 0.81439 0.00008 -0.00249 -0.00250 -0.00499 0.80940 D17 2.61323 -0.00008 -0.00120 -0.00280 -0.00400 2.60923 D18 -1.39249 -0.00002 -0.00201 -0.00258 -0.00459 -1.39708 D19 -1.33095 0.00002 0.00028 0.00038 0.00065 -1.33030 D20 3.10302 0.00002 -0.00026 0.00012 -0.00014 3.10289 D21 0.90951 -0.00001 -0.00011 0.00030 0.00020 0.90971 D22 0.83917 0.00005 -0.00183 0.00030 -0.00153 0.83764 D23 2.71861 0.00001 -0.00131 -0.00009 -0.00140 2.71721 D24 -1.27167 0.00004 -0.00185 -0.00006 -0.00191 -1.27358 D25 -1.79932 -0.00007 -0.00623 -0.00609 -0.01233 -1.81165 D26 2.60532 -0.00001 -0.00686 -0.00559 -0.01246 2.59286 D27 0.28823 -0.00001 -0.00617 -0.00570 -0.01187 0.27636 D28 2.22838 -0.00014 -0.02122 -0.00836 -0.02958 2.19880 D29 0.10073 -0.00003 -0.02220 -0.00821 -0.03042 0.07031 D30 -1.95910 -0.00012 -0.02141 -0.00784 -0.02925 -1.98835 D31 -1.16927 -0.00003 0.00055 -0.00050 0.00005 -1.16923 D32 -3.09613 0.00001 0.00063 -0.00032 0.00031 -3.09582 D33 1.03388 -0.00001 0.00056 -0.00016 0.00040 1.03428 D34 -2.44154 -0.00012 0.00205 -0.00158 0.00047 -2.44107 D35 -0.28042 -0.00004 0.00204 -0.00163 0.00040 -0.28002 D36 1.79947 -0.00004 0.00218 -0.00179 0.00039 1.79987 D37 1.98386 -0.00007 -0.00234 0.00031 -0.00203 1.98183 D38 -0.13372 0.00001 -0.00181 0.00055 -0.00125 -0.13497 D39 -2.21636 -0.00007 -0.00207 0.00051 -0.00156 -2.21792 D40 0.54638 0.00003 0.00036 -0.00081 -0.00045 0.54593 D41 -2.62258 0.00003 -0.00015 0.00005 -0.00011 -2.62269 D42 2.96309 0.00003 0.00049 0.00015 0.00064 2.96373 D43 -0.20587 0.00004 -0.00003 0.00101 0.00098 -0.20489 D44 0.46444 0.00001 -0.00280 0.00246 -0.00034 0.46410 D45 -1.59460 0.00002 -0.00296 0.00288 -0.00008 -1.59467 D46 2.52945 -0.00003 -0.00287 0.00244 -0.00043 2.52901 D47 -2.81104 0.00001 0.00111 0.00187 0.00298 -2.80806 D48 1.41311 0.00002 0.00094 0.00229 0.00324 1.41635 D49 -0.74603 -0.00003 0.00103 0.00185 0.00289 -0.74315 D50 -0.12377 -0.00000 0.00459 -0.00101 0.00358 -0.12020 D51 3.02357 0.00002 0.00279 -0.00019 0.00260 3.02617 D52 3.13084 -0.00001 0.00129 -0.00055 0.00075 3.13159 D53 -0.00500 0.00001 -0.00052 0.00028 -0.00023 -0.00523 D54 -3.02838 0.00001 -0.00290 0.00069 -0.00222 -3.03059 D55 0.11997 0.00000 -0.00307 0.00040 -0.00268 0.11729 D56 0.00711 -0.00001 0.00020 0.00019 0.00039 0.00750 D57 -3.12773 -0.00001 0.00003 -0.00010 -0.00007 -3.12780 D58 3.00268 0.00004 0.00052 0.00085 0.00137 3.00405 D59 -0.10986 0.00003 0.00106 -0.00007 0.00100 -0.10886 D60 0.30807 -0.00002 -0.00122 -0.00051 -0.00173 0.30634 D61 -2.80446 -0.00003 -0.00067 -0.00142 -0.00210 -2.80657 D62 -3.06860 -0.00001 -0.00250 0.00055 -0.00196 -3.07056 D63 0.06642 -0.00003 -0.00044 -0.00040 -0.00084 0.06558 D64 -0.36989 0.00005 -0.00094 0.00183 0.00089 -0.36901 D65 2.76513 0.00003 0.00112 0.00088 0.00201 2.76713 D66 -3.01781 -0.00002 0.00027 -0.00132 -0.00105 -3.01886 D67 0.09313 -0.00001 -0.00031 -0.00036 -0.00067 0.09245 D68 3.11923 0.00001 -0.00062 0.00072 0.00010 3.11933 D69 -0.02679 0.00000 -0.00100 0.00111 0.00011 -0.02668 D70 0.00259 -0.00000 -0.00054 0.00075 0.00021 0.00280 D71 -3.11775 -0.00000 -0.00072 -0.00052 -0.00124 -3.11899 D72 -0.00603 0.00001 0.00020 -0.00058 -0.00037 -0.00640 D73 3.12837 0.00001 0.00038 -0.00026 0.00012 3.12849 D74 0.89034 -0.00010 -0.00413 -0.00342 -0.00756 0.88278 D75 2.94846 -0.00009 -0.00425 -0.00378 -0.00804 2.94043 D76 -1.17190 -0.00007 -0.00401 -0.00361 -0.00761 -1.17951 D77 3.00257 -0.00004 -0.00303 -0.00298 -0.00601 2.99656 D78 -1.22249 -0.00003 -0.00315 -0.00334 -0.00649 -1.22898 D79 0.94033 0.00000 -0.00290 -0.00316 -0.00607 0.93427 D80 -1.14776 -0.00009 -0.00349 -0.00343 -0.00691 -1.15467 D81 0.91037 -0.00008 -0.00361 -0.00379 -0.00739 0.90297 D82 3.07319 -0.00005 -0.00336 -0.00361 -0.00697 3.06622 D83 0.57922 0.00005 -0.00146 0.00207 0.00061 0.57983 D84 2.67558 0.00005 -0.00097 0.00160 0.00063 2.67621 D85 -1.48182 0.00004 -0.00124 0.00191 0.00068 -1.48114 D86 2.67076 -0.00007 -0.00147 0.00185 0.00037 2.67113 D87 -1.51607 -0.00006 -0.00099 0.00138 0.00039 -1.51567 D88 0.60972 -0.00008 -0.00125 0.00169 0.00044 0.61016 D89 -1.48510 -0.00001 -0.00161 0.00238 0.00077 -1.48433 D90 0.61126 0.00000 -0.00112 0.00191 0.00079 0.61205 D91 2.73705 -0.00001 -0.00139 0.00222 0.00083 2.73788 D92 -1.49627 0.00001 0.00089 0.00072 0.00161 -1.49467 D93 0.48870 0.00002 0.00079 0.00078 0.00156 0.49026 D94 2.59073 0.00001 0.00110 0.00020 0.00130 2.59203 D95 2.68459 -0.00004 0.00061 0.00118 0.00179 2.68638 D96 -1.61362 -0.00003 0.00051 0.00124 0.00175 -1.61187 D97 0.48841 -0.00004 0.00082 0.00067 0.00149 0.48990 D98 0.54109 -0.00001 0.00053 0.00088 0.00141 0.54250 D99 2.52606 -0.00000 0.00043 0.00094 0.00137 2.52743 D100 -1.65508 -0.00001 0.00074 0.00036 0.00110 -1.65398 D101 1.41595 -0.00001 0.00013 -0.00130 -0.00117 1.41478 D102 -0.69554 -0.00000 -0.00012 -0.00110 -0.00122 -0.69676 D103 -2.82250 -0.00000 -0.00011 -0.00128 -0.00140 -2.82390 D104 -0.63441 -0.00001 0.00036 -0.00168 -0.00131 -0.63573 D105 -2.74591 -0.00001 0.00011 -0.00147 -0.00136 -2.74727 D106 1.41032 -0.00001 0.00012 -0.00165 -0.00154 1.40878 D107 -2.72878 -0.00000 0.00000 -0.00119 -0.00119 -2.72997 D108 1.44292 0.00000 -0.00025 -0.00099 -0.00124 1.44168 D109 -0.68404 0.00000 -0.00024 -0.00117 -0.00142 -0.68546 D110 0.00171 -0.00000 0.00067 -0.00064 0.00002 0.00173 D111 3.12466 0.00000 0.00083 0.00047 0.00130 3.12596 D112 -3.13457 0.00002 -0.00100 0.00012 -0.00088 -3.13545 D113 -0.01162 0.00002 -0.00084 0.00124 0.00039 -0.01123 D114 -0.03930 -0.00001 0.00134 0.00026 0.00160 -0.03771 D115 3.12532 -0.00001 0.00113 -0.00111 0.00003 3.12534 D116 3.10689 0.00000 0.00173 -0.00014 0.00158 3.10848 D117 -0.01168 -0.00000 0.00153 -0.00151 0.00001 -0.01166 Item Value Threshold Converged? Maximum Force 0.000453 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.064996 0.010000 NO RMS Displacement 0.019728 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884879 0.000000 3 P 2.763607 5.254624 0.000000 4 O 1.594352 1.674649 4.091358 0.000000 5 O 1.628732 3.756028 1.657919 2.557410 0.000000 6 O 3.989889 1.595814 6.542723 2.506689 4.977784 7 O 1.581405 4.021612 3.253002 2.482147 2.557006 8 O 3.143854 1.595280 5.586371 2.559284 4.381582 9 O 3.292045 5.378953 1.586211 4.627636 2.554243 10 O 4.062706 6.184833 1.587642 5.098988 2.556506 11 O 7.920327 6.067226 9.903467 6.379768 8.279872 12 O 5.971512 4.262105 8.438797 4.483127 6.859896 13 O 1.497018 3.148716 3.167238 2.584701 2.559270 14 O 3.612367 1.471083 5.370801 2.621704 3.907123 15 O 3.076082 5.911697 1.486750 4.519121 2.551699 16 O 9.801638 8.361039 12.532670 8.891519 11.309520 17 N 5.532750 4.247650 8.217784 4.838314 7.074052 18 N 7.802550 6.033909 10.432305 6.429278 8.918116 19 N 6.206113 4.450662 8.961632 5.025542 7.556243 20 N 7.645768 6.217084 10.373549 6.795984 9.171402 21 N 9.521073 7.863165 12.223799 8.291989 10.797064 22 C 5.221044 2.662231 7.580449 3.662373 5.951387 23 C 7.384851 5.555152 9.866644 5.900900 8.286602 24 C 5.783231 3.744090 8.067584 4.198227 6.422530 25 C 7.279110 5.085915 9.463221 5.689256 7.808720 26 C 8.006586 5.775372 10.410375 6.437359 8.772788 27 C 6.451103 4.934402 9.199487 5.529321 7.941215 28 C 7.354753 5.614786 10.080822 6.104668 8.638373 29 C 8.691969 7.183648 11.439631 7.719721 10.169529 30 C 8.501672 6.857994 11.244390 7.348328 9.861561 31 C 9.123267 7.414723 11.756397 7.789970 10.266145 32 H 2.126698 4.863562 2.774738 3.324594 2.605572 33 H 2.657293 2.162179 4.897444 2.621360 3.905034 34 H 4.553044 6.801636 2.144303 5.564522 3.097123 35 H 2.860751 4.796420 2.139596 4.191170 2.622334 36 H 7.666291 5.948178 9.442658 6.172326 7.842283 37 H 4.876453 3.324865 7.549594 4.110836 6.348093 38 H 6.098168 4.979404 8.681527 5.591603 7.664060 39 H 5.320176 3.607771 8.055113 4.070023 6.611976 40 H 5.289727 2.679006 7.383942 3.791985 5.761329 41 H 5.991235 3.289320 8.441328 4.494614 6.846950 42 H 7.889028 6.322926 10.256327 6.447333 8.703050 43 H 5.346990 3.720593 7.412366 3.814524 5.779130 44 H 7.564007 5.149356 9.651975 5.984070 7.998100 45 H 9.048676 6.846276 11.405856 7.477591 9.765223 46 H 8.069862 5.621394 10.557873 6.521507 8.931019 47 H 9.822422 8.131267 12.380810 8.448950 10.867444 6 7 8 9 10 6 O 0.000000 7 O 4.689845 0.000000 8 O 2.461681 4.197945 0.000000 9 O 6.855595 4.174683 5.411359 0.000000 10 O 7.462331 4.571395 6.773199 2.460621 0.000000 11 O 4.875488 8.212818 7.315312 10.653511 10.263121 12 O 2.761813 6.071568 5.087214 9.107007 9.236290 13 O 4.453582 2.652288 2.723725 2.953449 4.588235 14 O 2.616216 4.974641 2.659576 5.347124 5.988672 15 O 7.007783 2.811936 6.091463 2.658453 2.628489 16 O 7.165576 9.657604 7.782126 12.757437 13.839447 17 N 3.657337 5.760862 3.293413 8.243830 9.567325 18 N 4.456085 7.760586 6.399542 11.006812 11.377476 19 N 3.113953 6.331179 4.311388 9.286374 10.109137 20 N 5.196637 7.653800 5.512375 10.512840 11.698020 21 N 6.351452 9.353558 7.885984 12.724385 13.299479 22 C 1.452163 5.949820 3.700597 7.917937 8.298365 23 C 3.990729 7.437492 6.271710 10.524628 10.647997 24 C 2.428568 6.194284 4.885425 8.667110 8.695196 25 C 3.801409 7.723779 6.207875 10.042663 9.968312 26 C 4.277492 8.320904 6.598309 10.952844 11.075971 27 C 3.918474 6.557260 4.323281 9.366257 10.481863 28 C 4.135236 7.346433 5.648258 10.515669 11.167469 29 C 5.956380 8.601131 6.691266 11.693712 12.710190 30 C 5.438068 8.403658 6.698340 11.640997 12.397609 31 C 5.841352 8.982625 7.697687 12.351180 12.717081 32 H 5.643069 0.990542 5.002749 3.831849 4.092410 33 H 3.301724 3.782350 0.991044 4.593965 6.174043 34 H 7.965340 4.765231 7.447389 3.280191 0.972659 35 H 6.281206 3.875156 4.610919 0.983196 3.308609 36 H 4.962205 8.019122 7.327626 10.224164 9.673014 37 H 2.900959 5.344766 2.347447 7.518431 8.841909 38 H 4.569009 6.332362 3.794333 8.570618 10.089496 39 H 2.239032 5.476793 3.693155 8.450046 9.157142 40 H 2.091168 6.225681 3.918011 7.647686 7.941520 41 H 2.044167 6.727187 3.950145 8.655427 9.230848 42 H 4.818117 7.783499 7.129617 11.048942 10.968251 43 H 2.736089 5.704332 5.062379 8.150475 7.920520 44 H 4.047888 8.206795 6.288288 10.104200 10.084092 45 H 5.363655 9.318509 7.687180 11.987530 12.015109 46 H 4.143939 8.504320 6.254468 10.950520 11.299490 47 H 6.543898 9.649146 8.558665 13.055501 13.255424 11 12 13 14 15 11 O 0.000000 12 O 3.081934 0.000000 13 O 8.896642 6.794809 0.000000 14 O 6.192555 5.082015 3.810317 0.000000 15 O 10.351408 8.639648 3.576292 6.337022 0.000000 16 O 8.885278 6.446097 9.815323 9.544696 12.374284 17 N 7.658147 4.776703 5.294542 5.535934 8.252118 18 N 4.357651 2.343206 8.407820 6.971924 10.496915 19 N 5.687404 2.850964 6.471376 5.622918 9.045348 20 N 7.956386 5.187544 7.563922 7.443338 10.302491 21 N 6.410123 4.567221 9.953408 8.899456 12.156022 22 C 3.752133 2.432399 5.753820 3.027336 8.161081 23 C 2.929786 1.428498 8.156623 6.298718 10.044215 24 C 2.460553 1.435738 6.607822 4.179750 8.502724 25 C 1.419515 2.385415 8.074522 5.262185 9.965024 26 C 2.368279 2.360575 8.696322 6.203767 10.786298 27 C 7.071305 4.212735 6.437042 6.180517 9.207742 28 C 5.400360 2.863513 7.752645 6.698683 10.113153 29 C 7.827757 5.285639 8.766733 8.368128 11.336183 30 C 6.523542 4.184939 8.800881 7.970945 11.191832 31 C 5.191576 3.665774 9.712356 8.353941 11.749810 32 H 9.049042 7.014637 3.007685 5.680819 1.970767 33 H 8.111162 5.880458 1.862867 3.054673 5.380949 34 H 10.479106 9.514006 5.248721 6.688414 2.679195 35 H 10.382571 8.643924 2.146594 4.901519 2.990425 36 H 0.970217 3.567399 8.702078 5.908988 9.961349 37 H 7.268292 4.542090 4.607258 4.560113 7.737140 38 H 8.635076 5.775173 5.644874 6.211276 8.682868 39 H 5.208338 2.255550 5.718484 4.817730 8.174226 40 H 3.975668 3.379556 5.795387 2.472076 8.143979 41 H 4.125282 2.760090 6.331713 3.673165 9.009861 42 H 2.837352 2.069432 8.797165 7.050926 10.354290 43 H 2.573407 2.051988 6.358294 4.056246 7.849714 44 H 2.087702 3.302142 8.248904 5.051545 10.300163 45 H 2.501133 3.297361 9.774948 7.208428 11.773709 46 H 3.313157 2.818688 8.579655 6.044680 10.983162 47 H 5.022590 4.110912 10.513523 8.984819 12.379462 16 17 18 19 20 16 O 0.000000 17 N 4.614611 0.000000 18 N 4.600479 4.799094 0.000000 19 N 4.085889 2.328190 2.488262 0.000000 20 N 2.299499 2.318186 4.092360 2.392740 0.000000 21 N 3.061822 5.451921 2.254301 3.577552 3.766059 22 C 7.447751 4.637386 4.146930 3.508095 5.741410 23 C 6.021315 5.437120 1.453432 3.183912 5.248151 24 C 7.546714 5.387876 3.507424 3.747858 6.130499 25 C 7.962549 6.501161 3.684609 4.612652 6.873930 26 C 6.744900 6.115476 2.521828 3.964565 5.986466 27 C 3.477188 1.377561 3.666755 1.394967 1.295703 28 C 3.597731 3.561659 1.374917 1.377010 2.732972 29 C 1.219287 3.637048 3.609062 2.867506 1.417103 30 C 2.384789 4.093328 2.215853 2.425275 2.422014 31 C 4.270751 5.737710 1.396528 3.550219 4.496472 32 H 10.534471 6.641377 8.716113 7.304189 8.545044 33 H 8.443542 3.850943 7.245759 5.123093 6.151434 34 H 14.227402 10.082895 11.664628 10.524571 12.144681 35 H 11.948443 7.396746 10.428720 8.577519 9.686695 36 H 9.671575 8.063205 5.170571 6.254082 8.591201 37 H 5.465383 1.013039 4.983652 2.535718 3.180186 38 H 4.623633 1.011599 5.631120 3.207577 2.431267 39 H 5.056944 2.524101 2.780805 1.013492 3.271188 40 H 8.468131 5.462714 5.173214 4.560962 6.720840 41 H 6.798713 4.340347 3.842558 3.133049 5.184773 42 H 6.597377 6.315831 2.065084 4.082014 6.036821 43 H 8.407596 5.981177 4.334919 4.535548 6.923711 44 H 8.519269 6.876229 4.516966 5.173552 7.361174 45 H 7.172311 7.086012 3.039451 4.871294 6.719815 46 H 6.243623 5.622109 2.633681 3.599091 5.437955 47 H 5.191320 6.778662 2.159977 4.542664 5.575308 21 22 23 24 25 21 N 0.000000 22 C 6.186172 0.000000 23 C 3.636382 3.386772 0.000000 24 C 5.737466 1.525117 2.356112 0.000000 25 C 5.787021 2.543297 2.382765 1.547332 0.000000 26 C 4.406899 3.204403 1.536817 2.382090 1.527590 27 C 4.087578 4.569572 4.550275 5.048233 5.953693 28 C 2.260355 4.170378 2.561997 3.988919 4.490267 29 C 2.591182 6.253018 4.976059 6.367210 6.867725 30 C 1.384296 5.496006 3.641518 5.332078 5.677442 31 C 1.303950 5.492714 2.530288 4.800683 4.712114 32 H 10.284976 6.881152 8.378278 7.109357 8.624145 33 H 8.694938 4.584757 7.121753 5.696845 7.072434 34 H 13.589258 8.786485 10.910017 9.034529 10.299004 35 H 12.062963 7.418360 10.042441 8.265201 9.666464 36 H 7.291978 3.876659 3.722497 2.686795 1.961165 37 H 5.976529 3.950870 5.368314 4.899267 6.068025 38 H 5.996349 5.548413 6.372239 6.372802 7.448582 39 H 4.320853 2.815974 3.026776 3.051979 4.172822 40 H 7.220459 1.093479 4.294950 2.172539 2.886056 41 H 5.668955 1.093487 3.345478 2.176240 2.742579 42 H 3.946524 4.244455 1.095995 2.965353 2.838465 43 H 6.584720 2.155089 3.117516 1.096785 2.199487 44 H 6.511993 2.621319 3.354024 2.209187 1.099954 45 H 4.574722 4.247423 2.205382 3.345327 2.181839 46 H 4.254674 3.086686 2.169049 2.797971 2.177514 47 H 2.130315 6.045186 2.801251 5.149695 4.811478 26 27 28 29 30 26 C 0.000000 27 C 5.286649 0.000000 28 C 3.467566 2.333852 0.000000 29 C 5.738297 2.377566 2.463601 0.000000 30 C 4.461452 2.721189 1.377948 1.469796 0.000000 31 C 3.347285 4.455617 2.193492 3.581417 2.135836 32 H 9.268364 7.482273 8.310932 9.506521 9.342804 33 H 7.520309 5.014851 6.471134 7.391039 7.482828 34 H 11.410738 10.941016 11.518847 13.103112 12.743111 35 H 10.479993 8.567085 9.848216 10.906937 10.930476 36 H 3.224832 7.617273 6.126262 8.575352 7.319585 37 H 5.892271 2.067381 3.894530 4.423238 4.668806 38 H 7.011748 1.995610 4.323492 3.847244 4.612920 39 H 3.849840 2.099427 2.074957 3.840734 3.307283 40 H 3.867776 5.538850 5.245631 7.283960 6.554348 41 H 2.955670 4.123124 3.735050 5.647630 4.950035 42 H 2.181101 5.412342 3.331534 5.632491 4.231726 43 H 3.295531 5.787883 4.843921 7.218074 6.196604 44 H 2.199253 6.426468 5.178912 7.435560 6.337944 45 H 1.091912 6.157794 4.155752 6.279122 4.929307 46 H 1.094658 4.790154 3.212499 5.254243 4.129217 47 H 3.458322 5.520140 3.222915 4.610366 3.193407 31 32 33 34 35 31 C 0.000000 32 H 9.919101 0.000000 33 H 8.535795 4.460213 0.000000 34 H 12.973143 4.180505 6.873958 0.000000 35 H 11.761309 3.695568 3.736389 4.111600 0.000000 36 H 6.088575 8.800547 8.060140 9.870470 10.029983 37 H 6.081222 6.242224 3.015982 9.408686 6.678931 38 H 6.448011 7.145628 4.207190 10.635847 7.672167 39 H 4.046110 6.461621 4.494878 9.558443 7.791213 40 H 6.490536 7.091525 4.723768 8.477100 7.216971 41 H 5.098330 7.682085 4.916596 9.760492 8.075117 42 H 2.706089 8.677062 7.926069 11.140111 10.632143 43 H 5.604415 6.552325 5.744262 8.191930 7.856360 44 H 5.518164 9.095288 7.166577 10.485770 9.730455 45 H 3.447282 10.253462 8.611519 12.317199 11.538460 46 H 3.448125 9.476353 7.220431 11.713851 10.403894 47 H 1.082549 10.567505 9.402130 13.465017 12.516665 36 37 38 39 40 36 H 0.000000 37 H 7.582149 0.000000 38 H 9.049103 1.707277 0.000000 39 H 5.655173 2.420135 3.520817 0.000000 40 H 3.875713 4.662879 6.316471 3.865045 0.000000 41 H 4.436430 3.726580 5.183184 2.735263 1.784598 42 H 3.636277 6.295533 7.254592 3.891457 5.072408 43 H 2.445437 5.445024 6.975813 3.705597 2.463990 44 H 2.340486 6.338668 7.774458 4.759509 2.604411 45 H 3.439793 6.921640 7.954436 4.854631 4.811342 46 H 4.077559 5.394634 6.443926 3.654117 3.763401 47 H 5.952525 7.074355 7.514816 4.927483 6.975190 41 42 43 44 45 41 H 0.000000 42 H 4.351419 0.000000 43 H 3.073406 3.440266 0.000000 44 H 2.691578 3.898107 2.797800 0.000000 45 H 3.975647 2.429744 4.131237 2.709339 0.000000 46 H 2.476894 3.054466 3.851819 2.444558 1.778726 47 H 5.718881 2.609786 5.876822 5.643885 3.240965 46 47 46 H 0.000000 47 H 3.779262 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.330447 -0.578097 -0.377279 2 15 0 1.219962 0.313123 1.376032 3 15 0 6.042411 -0.129800 -0.663300 4 8 0 2.009900 0.271158 -0.100004 5 8 0 4.542311 0.510022 -0.364936 6 8 0 -0.275846 0.572136 0.884000 7 8 0 3.160126 -1.007518 -1.889704 8 8 0 1.142443 -1.226890 1.785017 9 8 0 6.429949 -0.841293 0.700393 10 8 0 7.005252 1.132502 -0.651573 11 8 0 -2.644951 4.620108 -0.447034 12 8 0 -2.218683 1.587777 -0.795723 13 8 0 3.585503 -1.634796 0.651990 14 8 0 1.798817 1.297816 2.303066 15 8 0 5.970755 -0.926177 -1.916725 16 8 0 -5.989653 -3.608494 -0.220638 17 7 0 -1.563968 -2.850620 0.844055 18 7 0 -4.358821 0.639293 -0.899678 19 7 0 -2.837399 -1.033820 0.138308 20 7 0 -3.808585 -3.206434 0.386805 21 7 0 -6.158702 -0.695214 -1.147446 22 6 0 -1.032500 1.731247 1.322991 23 6 0 -3.613872 1.886786 -0.863913 24 6 0 -1.550709 2.486073 0.103286 25 6 0 -2.595164 3.558696 0.494216 26 6 0 -3.901387 2.779221 0.353748 27 6 0 -2.803999 -2.391224 0.458111 28 6 0 -4.024198 -0.601020 -0.409730 29 6 0 -5.064653 -2.818021 -0.141977 30 6 0 -5.128278 -1.411170 -0.562717 31 6 0 -5.677610 0.501664 -1.338021 32 1 0 4.051613 -1.181991 -2.284654 33 1 0 2.014323 -1.678844 1.651853 34 1 0 7.263145 1.392296 -1.552719 35 1 0 5.686634 -1.398449 1.022471 36 1 0 -1.808614 5.110570 -0.410878 37 1 0 -0.934888 -2.218417 1.324500 38 1 0 -1.601423 -3.787049 1.224886 39 1 0 -1.980069 -0.531122 -0.060305 40 1 0 -0.397992 2.372200 1.941275 41 1 0 -1.855010 1.341792 1.929223 42 1 0 -3.826624 2.421695 -1.796552 43 1 0 -0.706174 2.927917 -0.439365 44 1 0 -2.435654 3.937089 1.514644 45 1 0 -4.754422 3.443941 0.202913 46 1 0 -4.088332 2.157643 1.235205 47 1 0 -6.199670 1.335605 -1.789581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2220889 0.0575491 0.0504346 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4063.2745179922 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67161140 A.U. after 10 cycles Convg = 0.9365D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000580089 RMS 0.000069324 Step number 94 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 7.42D-02 DXMaxT set to 6.40D-01 Eigenvalues --- 0.00119 0.00304 0.00352 0.00390 0.00485 Eigenvalues --- 0.00509 0.00635 0.00778 0.00904 0.01039 Eigenvalues --- 0.01226 0.01374 0.01597 0.01864 0.02064 Eigenvalues --- 0.02318 0.02373 0.02601 0.02906 0.03006 Eigenvalues --- 0.03076 0.03200 0.03354 0.03573 0.03968 Eigenvalues --- 0.04315 0.04521 0.04690 0.05042 0.05221 Eigenvalues --- 0.05402 0.05580 0.05654 0.05895 0.06009 Eigenvalues --- 0.06506 0.06574 0.06667 0.07546 0.07797 Eigenvalues --- 0.08443 0.08733 0.10845 0.11848 0.11987 Eigenvalues --- 0.13768 0.14225 0.14395 0.14488 0.15120 Eigenvalues --- 0.15436 0.15483 0.15679 0.15926 0.16008 Eigenvalues --- 0.16086 0.16384 0.16647 0.16767 0.16932 Eigenvalues --- 0.17445 0.17791 0.18063 0.18508 0.19916 Eigenvalues --- 0.20325 0.21031 0.21132 0.21535 0.22039 Eigenvalues --- 0.22970 0.23053 0.23816 0.24263 0.24498 Eigenvalues --- 0.24869 0.24960 0.25103 0.25385 0.25891 Eigenvalues --- 0.26431 0.27036 0.27701 0.27788 0.28832 Eigenvalues --- 0.32870 0.33908 0.34071 0.34273 0.34323 Eigenvalues --- 0.34346 0.34400 0.34505 0.37327 0.38232 Eigenvalues --- 0.38485 0.40302 0.41216 0.42188 0.43589 Eigenvalues --- 0.44111 0.45617 0.48100 0.48337 0.51006 Eigenvalues --- 0.51089 0.51705 0.54529 0.55734 0.56295 Eigenvalues --- 0.59384 0.60811 0.61230 0.61502 0.62437 Eigenvalues --- 0.64418 0.66821 0.70308 0.71441 0.76621 Eigenvalues --- 0.77514 0.79300 0.80442 0.80820 0.88187 Eigenvalues --- 0.92663 0.95287 0.96885 0.98809 0.99791 Eigenvalues --- 1.00685 1.01849 1.05444 1.18608 1.51328 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.485 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.33221 -0.27590 -0.33318 0.06586 0.30505 DIIS coeff's: -0.30940 0.01424 -0.36611 0.91753 -0.32505 DIIS coeff's: 0.12045 -0.14569 Cosine: 0.543 > 0.500 Length: 1.844 GDIIS step was calculated using 12 of the last 68 vectors. Iteration 1 RMS(Cart)= 0.01573400 RMS(Int)= 0.00004951 Iteration 2 RMS(Cart)= 0.00013954 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01289 0.00009 0.00039 0.00012 0.00051 3.01340 R2 3.07786 0.00006 0.00005 0.00012 0.00017 3.07802 R3 2.98842 -0.00019 -0.00011 -0.00008 -0.00018 2.98824 R4 2.82895 -0.00002 0.00000 0.00002 0.00002 2.82898 R5 3.16463 0.00021 -0.00010 0.00013 0.00003 3.16465 R6 3.01565 -0.00017 -0.00013 -0.00009 -0.00022 3.01543 R7 3.01464 -0.00016 0.00039 -0.00020 0.00019 3.01483 R8 2.77994 0.00002 0.00007 -0.00000 0.00007 2.78001 R9 3.13301 0.00058 0.00073 0.00049 0.00121 3.13423 R10 2.99751 -0.00001 0.00022 -0.00008 0.00015 2.99765 R11 3.00021 0.00012 0.00037 0.00013 0.00050 3.00071 R12 2.80955 0.00006 -0.00003 0.00001 -0.00002 2.80953 R13 2.74419 -0.00004 -0.00005 -0.00023 -0.00029 2.74390 R14 1.87185 0.00011 0.00005 -0.00002 0.00003 1.87188 R15 1.87280 0.00013 0.00008 0.00007 0.00015 1.87295 R16 1.85797 -0.00000 -0.00014 0.00007 -0.00008 1.85789 R17 1.83806 0.00005 -0.00002 0.00005 0.00004 1.83810 R18 2.68250 -0.00000 0.00017 -0.00008 0.00008 2.68258 R19 1.83344 0.00000 -0.00000 0.00001 0.00001 1.83345 R20 2.69947 0.00002 0.00011 -0.00003 0.00008 2.69955 R21 2.71315 0.00001 -0.00014 0.00003 -0.00010 2.71305 R22 2.30412 0.00011 0.00016 0.00004 0.00020 2.30431 R23 2.60321 0.00003 -0.00001 0.00015 0.00014 2.60335 R24 1.91437 -0.00001 0.00017 -0.00005 0.00013 1.91449 R25 1.91164 0.00001 0.00017 -0.00003 0.00014 1.91179 R26 2.74659 0.00003 -0.00043 0.00006 -0.00037 2.74622 R27 2.59822 0.00004 -0.00009 0.00002 -0.00007 2.59815 R28 2.63906 0.00001 0.00005 0.00003 0.00008 2.63914 R29 2.63611 -0.00012 -0.00002 -0.00025 -0.00026 2.63584 R30 2.60217 0.00004 -0.00014 0.00002 -0.00011 2.60206 R31 1.91522 0.00003 -0.00003 0.00004 0.00002 1.91524 R32 2.44852 0.00006 -0.00001 0.00006 0.00005 2.44857 R33 2.67794 -0.00035 -0.00064 -0.00020 -0.00084 2.67710 R34 2.61594 -0.00003 -0.00010 -0.00001 -0.00011 2.61583 R35 2.46411 -0.00001 -0.00002 -0.00003 -0.00004 2.46407 R36 2.88205 -0.00003 -0.00017 0.00017 -0.00000 2.88205 R37 2.06638 0.00001 0.00002 0.00005 0.00007 2.06644 R38 2.06639 -0.00002 0.00012 0.00000 0.00012 2.06651 R39 2.90416 0.00003 -0.00013 -0.00009 -0.00022 2.90394 R40 2.07113 -0.00000 0.00003 0.00000 0.00003 2.07116 R41 2.92403 -0.00002 0.00012 0.00001 0.00013 2.92416 R42 2.07262 0.00000 -0.00006 0.00002 -0.00003 2.07259 R43 2.88673 0.00003 -0.00001 0.00010 0.00009 2.88682 R44 2.07861 -0.00000 -0.00004 0.00001 -0.00003 2.07859 R45 2.06342 -0.00000 -0.00001 0.00002 0.00001 2.06342 R46 2.06860 0.00001 0.00007 -0.00008 -0.00001 2.06859 R47 2.60394 0.00003 0.00012 0.00004 0.00016 2.60410 R48 2.77751 0.00012 -0.00010 0.00021 0.00011 2.77762 R49 2.04572 0.00002 -0.00001 0.00002 0.00001 2.04573 A1 1.83288 0.00007 -0.00019 0.00009 -0.00010 1.83278 A2 1.79442 -0.00011 -0.00012 -0.00019 -0.00030 1.79411 A3 1.97963 -0.00002 0.00006 -0.00009 -0.00003 1.97960 A4 1.84294 0.00006 0.00036 0.00002 0.00038 1.84332 A5 1.91728 0.00004 0.00024 -0.00003 0.00021 1.91749 A6 2.07628 -0.00003 -0.00035 0.00019 -0.00016 2.07612 A7 1.74614 -0.00020 -0.00105 -0.00036 -0.00141 1.74473 A8 1.79743 0.00006 -0.00053 0.00040 -0.00013 1.79729 A9 1.96773 0.00008 0.00091 0.00005 0.00097 1.96870 A10 1.76215 0.00004 0.00140 -0.00003 0.00137 1.76351 A11 2.04259 0.00004 0.00027 -0.00004 0.00022 2.04281 A12 2.09872 -0.00005 -0.00108 -0.00003 -0.00111 2.09761 A13 1.81259 -0.00004 -0.00010 -0.00013 -0.00023 1.81237 A14 1.81374 -0.00003 0.00001 -0.00034 -0.00033 1.81341 A15 1.89107 0.00003 0.00002 0.00023 0.00024 1.89132 A16 1.77431 -0.00001 -0.00037 0.00025 -0.00012 1.77419 A17 2.09014 0.00001 -0.00004 0.00016 0.00012 2.09025 A18 2.05030 0.00003 0.00044 -0.00024 0.00019 2.05050 A19 2.16196 -0.00003 -0.00147 -0.00023 -0.00171 2.16026 A20 1.99768 -0.00003 -0.00061 -0.00025 -0.00086 1.99682 A21 2.12321 0.00014 -0.00207 0.00088 -0.00119 2.12202 A22 1.90946 0.00007 0.00027 -0.00009 0.00018 1.90964 A23 1.94233 0.00014 -0.00093 0.00035 -0.00058 1.94174 A24 1.92955 -0.00000 -0.00015 -0.00012 -0.00027 1.92927 A25 1.94584 -0.00001 0.00011 -0.00036 -0.00025 1.94559 A26 1.89974 0.00002 -0.00011 0.00011 -0.00000 1.89974 A27 1.93192 0.00002 -0.00028 0.00002 -0.00022 1.93170 A28 2.07572 -0.00004 -0.00044 -0.00025 -0.00068 2.07504 A29 1.96151 -0.00000 -0.00061 -0.00024 -0.00082 1.96068 A30 2.00660 0.00003 -0.00060 -0.00003 -0.00060 2.00600 A31 2.26630 0.00015 -0.00024 0.00026 0.00001 2.26631 A32 2.18502 -0.00013 -0.00002 -0.00015 -0.00018 2.18484 A33 1.82634 -0.00002 0.00007 -0.00005 0.00001 1.82636 A34 2.00173 -0.00001 0.00008 0.00013 0.00018 2.00191 A35 2.10287 0.00001 0.00021 0.00050 0.00069 2.10356 A36 2.08883 0.00001 0.00040 0.00022 0.00060 2.08944 A37 2.13566 0.00005 0.00033 -0.00000 0.00030 2.13597 A38 1.83571 0.00001 0.00010 -0.00003 0.00006 1.83577 A39 1.90745 -0.00005 -0.00011 0.00012 0.00001 1.90746 A40 1.91394 0.00007 -0.00037 0.00031 -0.00006 1.91389 A41 1.84964 0.00001 0.00116 -0.00011 0.00105 1.85069 A42 1.93827 -0.00010 -0.00079 -0.00005 -0.00083 1.93743 A43 1.94343 0.00006 0.00020 -0.00011 0.00009 1.94352 A44 1.90897 0.00001 -0.00003 -0.00015 -0.00018 1.90879 A45 1.89875 0.00001 -0.00029 0.00013 -0.00017 1.89858 A46 1.84051 -0.00002 -0.00035 -0.00008 -0.00042 1.84009 A47 1.90961 0.00002 0.00033 0.00023 0.00056 1.91017 A48 2.00648 0.00009 0.00061 -0.00004 0.00056 2.00704 A49 1.87389 -0.00007 -0.00000 -0.00012 -0.00013 1.87376 A50 1.93317 -0.00003 -0.00029 -0.00009 -0.00038 1.93279 A51 1.92751 0.00014 0.00046 -0.00008 0.00038 1.92788 A52 1.85238 -0.00001 0.00033 0.00001 0.00035 1.85272 A53 1.87601 -0.00004 0.00012 0.00018 0.00029 1.87630 A54 1.95023 -0.00011 -0.00090 -0.00004 -0.00095 1.94928 A55 1.91074 -0.00004 -0.00002 -0.00002 -0.00003 1.91071 A56 1.94497 0.00007 0.00007 -0.00005 0.00003 1.94499 A57 1.95463 -0.00001 0.00016 -0.00012 0.00004 1.95468 A58 1.86562 -0.00003 -0.00000 -0.00002 -0.00002 1.86560 A59 1.94228 -0.00000 -0.00013 -0.00001 -0.00013 1.94215 A60 1.77239 0.00001 0.00010 0.00002 0.00013 1.77252 A61 1.95516 -0.00001 -0.00007 -0.00005 -0.00012 1.95503 A62 1.96583 0.00003 -0.00003 0.00018 0.00014 1.96598 A63 1.78155 -0.00001 -0.00028 -0.00004 -0.00030 1.78125 A64 1.97167 -0.00000 0.00005 0.00016 0.00021 1.97187 A65 1.91795 0.00001 0.00012 -0.00031 -0.00020 1.91775 A66 1.94990 -0.00002 -0.00006 0.00014 0.00007 1.94997 A67 1.94092 0.00004 0.00023 -0.00014 0.00008 1.94100 A68 1.90021 -0.00001 -0.00006 0.00017 0.00012 1.90033 A69 1.99357 -0.00000 0.00003 0.00009 0.00012 1.99368 A70 2.09846 -0.00002 0.00022 -0.00017 0.00005 2.09852 A71 2.19080 0.00002 -0.00025 0.00007 -0.00018 2.19062 A72 2.25895 0.00005 -0.00001 0.00008 0.00008 2.25903 A73 1.87110 -0.00001 -0.00003 0.00000 -0.00003 1.87108 A74 2.15312 -0.00005 0.00003 -0.00008 -0.00006 2.15306 A75 2.11625 0.00004 0.00007 0.00008 0.00016 2.11641 A76 2.17637 -0.00005 -0.00012 -0.00009 -0.00020 2.17617 A77 1.99055 0.00001 0.00005 0.00002 0.00004 1.99059 A78 1.91690 0.00000 -0.00003 0.00002 -0.00002 1.91689 A79 2.27600 0.00002 0.00013 0.00001 0.00016 2.27616 A80 2.09012 -0.00003 -0.00010 -0.00003 -0.00015 2.08997 A81 1.97468 0.00002 -0.00010 0.00007 -0.00003 1.97466 A82 2.10646 -0.00001 -0.00004 -0.00001 -0.00006 2.10641 A83 2.20202 -0.00001 0.00014 -0.00005 0.00009 2.20211 D1 -1.80122 -0.00007 -0.00375 0.00033 -0.00342 -1.80464 D2 2.55743 -0.00012 -0.00404 0.00035 -0.00369 2.55374 D3 0.29249 0.00001 -0.00355 0.00030 -0.00325 0.28924 D4 -3.12217 0.00001 -0.00043 -0.00095 -0.00138 -3.12355 D5 -1.23278 -0.00006 -0.00050 -0.00111 -0.00161 -1.23439 D6 1.02636 -0.00003 -0.00052 -0.00087 -0.00140 1.02496 D7 2.70883 0.00015 0.00204 0.00155 0.00360 2.71243 D8 0.79183 0.00009 0.00217 0.00152 0.00369 0.79552 D9 -1.37024 0.00001 0.00179 0.00140 0.00319 -1.36704 D10 -2.62771 -0.00002 -0.00399 0.00057 -0.00341 -2.63113 D11 -0.81551 -0.00002 -0.00294 0.00054 -0.00240 -0.81791 D12 1.47239 0.00002 -0.00410 0.00083 -0.00327 1.46912 D13 -2.12440 -0.00003 -0.01836 0.00039 -0.01797 -2.14237 D14 2.31796 -0.00006 -0.01785 0.00007 -0.01780 2.30016 D15 0.00637 -0.00006 -0.01783 0.00017 -0.01766 -0.01129 D16 0.80940 0.00009 0.00780 0.00015 0.00795 0.81735 D17 2.60923 -0.00009 0.00695 -0.00014 0.00681 2.61603 D18 -1.39708 -0.00004 0.00780 -0.00025 0.00755 -1.38953 D19 -1.33030 -0.00004 -0.00089 -0.00061 -0.00150 -1.33179 D20 3.10289 -0.00001 -0.00046 -0.00073 -0.00119 3.10170 D21 0.90971 -0.00003 -0.00099 -0.00036 -0.00136 0.90836 D22 0.83764 0.00005 0.00082 0.00136 0.00217 0.83981 D23 2.71721 0.00000 0.00067 0.00104 0.00171 2.71892 D24 -1.27358 0.00004 0.00090 0.00106 0.00196 -1.27162 D25 -1.81165 -0.00003 0.00587 -0.00418 0.00169 -1.80996 D26 2.59286 0.00003 0.00609 -0.00402 0.00207 2.59493 D27 0.27636 -0.00000 0.00615 -0.00429 0.00187 0.27823 D28 2.19880 -0.00015 0.01699 -0.00025 0.01675 2.21554 D29 0.07031 -0.00004 0.01826 -0.00046 0.01780 0.08812 D30 -1.98835 -0.00009 0.01784 -0.00038 0.01746 -1.97089 D31 -1.16923 -0.00000 -0.00014 -0.00076 -0.00089 -1.17012 D32 -3.09582 -0.00000 -0.00033 -0.00071 -0.00105 -3.09687 D33 1.03428 -0.00002 -0.00021 -0.00092 -0.00113 1.03315 D34 -2.44107 -0.00014 -0.00436 -0.00078 -0.00514 -2.44621 D35 -0.28002 -0.00004 -0.00401 -0.00081 -0.00482 -0.28484 D36 1.79987 -0.00007 -0.00437 -0.00084 -0.00521 1.79466 D37 1.98183 -0.00003 0.00335 0.00070 0.00406 1.98589 D38 -0.13497 0.00003 0.00398 0.00079 0.00478 -0.13019 D39 -2.21792 -0.00002 0.00366 0.00075 0.00441 -2.21351 D40 0.54593 0.00003 0.00431 0.00116 0.00548 0.55141 D41 -2.62269 0.00001 0.00419 0.00073 0.00493 -2.61776 D42 2.96373 0.00002 0.00207 0.00049 0.00256 2.96629 D43 -0.20489 0.00000 0.00196 0.00005 0.00200 -0.20288 D44 0.46410 0.00000 0.00424 -0.00155 0.00269 0.46679 D45 -1.59467 -0.00003 0.00451 -0.00151 0.00299 -1.59169 D46 2.52901 -0.00000 0.00447 -0.00128 0.00320 2.53221 D47 -2.80806 -0.00001 0.00162 -0.00079 0.00084 -2.80722 D48 1.41635 -0.00004 0.00189 -0.00075 0.00113 1.41748 D49 -0.74315 -0.00001 0.00186 -0.00051 0.00134 -0.74181 D50 -0.12020 -0.00006 -0.00401 0.00047 -0.00354 -0.12374 D51 3.02617 -0.00003 -0.00192 0.00043 -0.00149 3.02468 D52 3.13159 -0.00004 -0.00180 -0.00016 -0.00196 3.12963 D53 -0.00523 -0.00001 0.00029 -0.00020 0.00009 -0.00514 D54 -3.03059 0.00000 0.00184 -0.00061 0.00124 -3.02935 D55 0.11729 -0.00000 0.00159 -0.00053 0.00106 0.11836 D56 0.00750 0.00001 -0.00025 0.00002 -0.00023 0.00728 D57 -3.12780 0.00000 -0.00050 0.00010 -0.00040 -3.12820 D58 3.00405 0.00000 0.00022 0.00089 0.00111 3.00516 D59 -0.10886 0.00003 0.00034 0.00136 0.00170 -0.10716 D60 0.30634 -0.00004 -0.00135 -0.00113 -0.00248 0.30386 D61 -2.80657 -0.00002 -0.00123 -0.00067 -0.00190 -2.80846 D62 -3.07056 -0.00001 0.00157 -0.00122 0.00034 -3.07022 D63 0.06558 -0.00004 -0.00083 -0.00118 -0.00201 0.06357 D64 -0.36901 0.00004 0.00306 0.00086 0.00393 -0.36508 D65 2.76713 0.00001 0.00066 0.00091 0.00158 2.76871 D66 -3.01886 0.00002 -0.00022 -0.00000 -0.00022 -3.01907 D67 0.09245 -0.00000 -0.00034 -0.00049 -0.00083 0.09162 D68 3.11933 0.00001 0.00075 -0.00007 0.00068 3.12001 D69 -0.02668 -0.00001 0.00074 -0.00056 0.00018 -0.02650 D70 0.00280 -0.00001 0.00010 -0.00030 -0.00020 0.00260 D71 -3.11899 0.00000 0.00050 -0.00021 0.00029 -3.11871 D72 -0.00640 -0.00000 0.00009 0.00017 0.00026 -0.00614 D73 3.12849 0.00000 0.00036 0.00009 0.00045 3.12894 D74 0.88278 -0.00002 0.00014 -0.00090 -0.00076 0.88202 D75 2.94043 -0.00001 0.00028 -0.00096 -0.00068 2.93975 D76 -1.17951 -0.00003 -0.00027 -0.00106 -0.00132 -1.18083 D77 2.99656 -0.00002 -0.00089 -0.00046 -0.00136 2.99520 D78 -1.22898 -0.00001 -0.00075 -0.00053 -0.00128 -1.23026 D79 0.93427 -0.00003 -0.00130 -0.00062 -0.00192 0.93234 D80 -1.15467 -0.00004 -0.00134 -0.00077 -0.00211 -1.15678 D81 0.90297 -0.00003 -0.00120 -0.00083 -0.00203 0.90094 D82 3.06622 -0.00005 -0.00174 -0.00093 -0.00267 3.06355 D83 0.57983 0.00002 0.00237 0.00047 0.00284 0.58267 D84 2.67621 -0.00001 0.00215 0.00069 0.00283 2.67905 D85 -1.48114 -0.00002 0.00220 0.00079 0.00298 -1.47816 D86 2.67113 0.00007 0.00211 0.00055 0.00266 2.67379 D87 -1.51567 0.00004 0.00189 0.00077 0.00266 -1.51301 D88 0.61016 0.00003 0.00194 0.00087 0.00281 0.61297 D89 -1.48433 0.00002 0.00232 0.00029 0.00261 -1.48173 D90 0.61205 -0.00001 0.00210 0.00050 0.00260 0.61466 D91 2.73788 -0.00002 0.00215 0.00060 0.00275 2.74063 D92 -1.49467 0.00001 -0.00240 -0.00041 -0.00281 -1.49748 D93 0.49026 -0.00001 -0.00228 -0.00047 -0.00275 0.48751 D94 2.59203 0.00003 -0.00230 -0.00027 -0.00256 2.58947 D95 2.68638 -0.00009 -0.00265 -0.00029 -0.00295 2.68343 D96 -1.61187 -0.00012 -0.00254 -0.00036 -0.00289 -1.61477 D97 0.48990 -0.00008 -0.00255 -0.00015 -0.00270 0.48719 D98 0.54250 -0.00001 -0.00203 -0.00021 -0.00224 0.54026 D99 2.52743 -0.00003 -0.00192 -0.00027 -0.00218 2.52525 D100 -1.65398 0.00001 -0.00193 -0.00007 -0.00200 -1.65598 D101 1.41478 -0.00002 0.00022 -0.00015 0.00008 1.41485 D102 -0.69676 -0.00000 0.00036 -0.00038 -0.00002 -0.69678 D103 -2.82390 -0.00000 0.00031 -0.00059 -0.00028 -2.82418 D104 -0.63573 -0.00001 -0.00000 -0.00001 -0.00002 -0.63575 D105 -2.74727 0.00001 0.00013 -0.00025 -0.00012 -2.74739 D106 1.40878 0.00001 0.00009 -0.00046 -0.00038 1.40841 D107 -2.72997 -0.00002 0.00004 -0.00006 -0.00002 -2.72999 D108 1.44168 -0.00000 0.00017 -0.00029 -0.00012 1.44156 D109 -0.68546 -0.00000 0.00013 -0.00050 -0.00037 -0.68583 D110 0.00173 0.00001 -0.00025 0.00032 0.00006 0.00179 D111 3.12596 0.00000 -0.00060 0.00024 -0.00036 3.12560 D112 -3.13545 0.00004 0.00168 0.00028 0.00196 -3.13349 D113 -0.01123 0.00003 0.00134 0.00020 0.00154 -0.00969 D114 -0.03771 -0.00003 -0.00165 0.00008 -0.00157 -0.03927 D115 3.12534 -0.00002 -0.00122 0.00018 -0.00104 3.12430 D116 3.10848 -0.00001 -0.00163 0.00060 -0.00104 3.10743 D117 -0.01166 -0.00000 -0.00121 0.00069 -0.00052 -0.01218 Item Value Threshold Converged? Maximum Force 0.000580 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.056010 0.010000 NO RMS Displacement 0.015729 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883816 0.000000 3 P 2.763457 5.254664 0.000000 4 O 1.594624 1.674663 4.091789 0.000000 5 O 1.628820 3.757030 1.658561 2.557596 0.000000 6 O 3.989039 1.595696 6.541608 2.505127 4.976390 7 O 1.581307 4.019749 3.254028 2.481985 2.557369 8 O 3.143055 1.595381 5.587447 2.559236 4.384123 9 O 3.292573 5.377218 1.586288 4.627516 2.554590 10 O 4.062758 6.187017 1.587906 5.099698 2.556892 11 O 7.951051 6.074132 9.940943 6.405966 8.313592 12 O 5.992415 4.267886 8.460957 4.500801 6.879589 13 O 1.497029 3.146074 3.166131 2.584915 2.559543 14 O 3.610477 1.471118 5.370265 2.622581 3.908564 15 O 3.075233 5.910579 1.486739 4.519591 2.552450 16 O 9.801109 8.367018 12.530785 8.893735 11.309894 17 N 5.522267 4.253819 8.207171 4.832668 7.066756 18 N 7.817311 6.039397 10.448374 6.442149 8.932599 19 N 6.209757 4.456940 8.965331 5.030443 7.560804 20 N 7.641365 6.223152 10.367987 6.795302 9.168697 21 N 9.531667 7.869024 12.235078 8.301724 10.807574 22 C 5.225867 2.661113 7.586175 3.668657 5.957708 23 C 7.404834 5.560025 9.889063 5.917915 8.306554 24 C 5.803946 3.750292 8.090306 4.217537 6.443862 25 C 7.299568 5.089091 9.488342 5.708389 7.832413 26 C 8.022358 5.776660 10.430134 6.452460 8.791518 27 C 6.447508 4.940578 9.195393 5.528897 7.939439 28 C 7.363526 5.620710 10.089913 6.113295 8.647293 29 C 8.692331 7.189593 11.439055 7.722415 10.170799 30 C 8.508344 6.864074 11.251041 7.355432 9.868514 31 C 9.138142 7.420314 11.772819 7.802686 10.280720 32 H 2.126747 4.862297 2.777120 3.325260 2.607653 33 H 2.659183 2.161931 4.899542 2.624128 3.909166 34 H 4.551959 6.803119 2.144386 5.564257 3.096586 35 H 2.861773 4.794122 2.139451 4.191402 2.623162 36 H 7.700935 5.956823 9.485121 6.201490 7.880472 37 H 4.867130 3.332107 7.541289 4.107028 6.343383 38 H 6.083086 4.986008 8.665618 5.583685 7.653155 39 H 5.327056 3.613971 8.061900 4.076612 6.618629 40 H 5.293140 2.677983 7.388482 3.797465 5.766940 41 H 5.988564 3.282159 8.439578 4.495135 6.847004 42 H 7.914946 6.328891 10.285389 6.467655 8.727739 43 H 5.378411 3.733097 7.445831 3.842618 5.810194 44 H 7.578814 5.149000 9.672028 5.999268 8.017948 45 H 9.066897 6.847709 11.429236 7.494487 9.786979 46 H 8.076449 5.618493 10.567901 6.529821 8.941766 47 H 9.840372 8.136528 12.401216 8.463606 10.885014 6 7 8 9 10 6 O 0.000000 7 O 4.688255 0.000000 8 O 2.463056 4.193075 0.000000 9 O 6.853912 4.177016 5.413429 0.000000 10 O 7.461581 4.571656 6.777086 2.460766 0.000000 11 O 4.875172 8.256173 7.315926 10.677964 10.302215 12 O 2.761762 6.099086 5.089505 9.123958 9.257160 13 O 4.453569 2.652091 2.723311 2.953555 4.588191 14 O 2.616317 4.973868 2.658848 5.341228 5.991966 15 O 7.006657 2.812972 6.088551 2.658601 2.628863 16 O 7.176957 9.650272 7.783169 12.758875 13.838989 17 N 3.669277 5.737435 3.297892 8.239806 9.559798 18 N 4.461598 7.779266 6.399603 11.019245 11.393302 19 N 3.124686 6.330875 4.312386 9.290963 10.114038 20 N 5.208725 7.640012 5.514170 10.511821 11.694596 21 N 6.359507 9.365133 7.886364 12.734187 13.310805 22 C 1.452011 5.958112 3.694333 7.917470 8.306056 23 C 3.992633 7.465067 6.271069 10.540452 10.670116 24 C 2.428455 6.221674 4.886661 8.682182 8.718170 25 C 3.800744 7.753553 6.202903 10.056328 9.996007 26 C 4.278085 8.344889 6.590054 10.962482 11.098375 27 C 3.930490 6.544919 4.325337 9.366137 10.479852 28 C 4.143883 7.354774 5.648730 10.523822 11.176978 29 C 5.967515 8.595358 6.692234 11.695895 12.710971 30 C 5.447704 8.408411 6.699037 11.647824 12.404842 31 C 5.847355 9.001590 7.697838 12.364076 12.733155 32 H 5.641878 0.990559 4.997814 3.835098 4.094313 33 H 3.304213 3.781189 0.991122 4.596479 6.178487 34 H 7.963557 4.764122 7.449481 3.280719 0.972678 35 H 6.280097 3.877769 4.612652 0.983156 3.308950 36 H 4.961785 8.067075 7.331050 10.252614 9.717173 37 H 2.914766 5.324484 2.349946 7.514496 8.837741 38 H 4.581851 6.301307 3.799315 8.562951 10.077825 39 H 2.247289 5.481168 3.695893 8.457424 9.164106 40 H 2.091021 6.232823 3.912629 7.644730 7.948839 41 H 2.044870 6.728335 3.934254 8.646349 9.232535 42 H 4.818715 7.819916 7.132185 11.070897 10.995461 43 H 2.736604 5.743276 5.072329 8.176225 7.952437 44 H 4.046041 8.230498 6.277855 10.111117 10.108788 45 H 5.364193 9.346596 7.678425 11.999208 12.041580 46 H 4.144072 8.516913 6.239535 10.950791 11.313700 47 H 6.548334 9.673572 8.558629 13.070881 13.275180 11 12 13 14 15 11 O 0.000000 12 O 3.084000 0.000000 13 O 8.916498 6.811320 0.000000 14 O 6.196648 5.085898 3.803407 0.000000 15 O 10.398489 8.667205 3.573174 6.336077 0.000000 16 O 8.884708 6.446426 9.816942 9.553207 12.367208 17 N 7.661235 4.777605 5.289604 5.546107 8.232300 18 N 4.357066 2.342939 8.419540 6.977073 10.516325 19 N 5.689429 2.851430 6.475672 5.631039 9.046564 20 N 7.957280 5.187863 7.562817 7.452634 10.289983 21 N 6.408437 4.567030 9.962750 8.905877 12.168496 22 C 3.751023 2.432671 5.752836 3.025969 8.168998 23 C 2.929505 1.428542 8.170963 6.302110 10.072569 24 C 2.460683 1.435684 6.621638 4.184158 8.530651 25 C 1.419560 2.385741 8.084580 5.264024 9.996662 26 C 2.368334 2.360143 8.702566 6.204581 10.811600 27 C 7.073169 4.213277 6.436612 6.189713 9.197503 28 C 5.400609 2.863719 7.760521 6.705404 10.122298 29 C 7.827699 5.285907 8.768964 8.376456 11.331127 30 C 6.523021 4.185115 8.807528 7.978291 11.197380 31 C 5.189641 3.665417 9.724422 8.359231 11.769841 32 H 9.097165 7.043654 3.006341 5.680935 1.972801 33 H 8.118516 5.889457 1.863999 3.050599 5.379484 34 H 10.524554 9.536392 5.247622 6.692308 2.679672 35 H 10.403223 8.660059 2.147138 4.893777 2.989619 36 H 0.970222 3.570167 8.725387 5.914246 10.014113 37 H 7.273126 4.544869 4.600626 4.571427 7.720407 38 H 8.638351 5.776078 5.635749 6.223105 8.654752 39 H 5.210752 2.256044 5.726305 4.824557 8.179974 40 H 3.972867 3.379307 5.792086 2.470568 8.150744 41 H 4.123619 2.761498 6.321395 3.666307 9.009679 42 H 2.834926 2.069883 8.817732 7.054012 10.391965 43 H 2.572967 2.052142 6.383037 4.065767 7.889729 44 H 2.087636 3.301754 8.251485 5.050611 10.325807 45 H 2.501250 3.297642 9.782414 7.209023 11.803879 46 H 3.313283 2.816591 8.576277 6.042958 10.996458 47 H 5.019559 4.110310 10.527626 8.989128 12.405442 16 17 18 19 20 16 O 0.000000 17 N 4.614562 0.000000 18 N 4.600514 4.799174 0.000000 19 N 4.085804 2.328222 2.488222 0.000000 20 N 2.299292 2.318310 4.092070 2.392526 0.000000 21 N 3.061881 5.451906 2.254299 3.577466 3.765710 22 C 7.457695 4.646332 4.152757 3.517468 5.751501 23 C 6.021064 5.437365 1.453237 3.183967 5.247792 24 C 7.550107 5.392868 3.508743 3.752199 6.134633 25 C 7.963201 6.503164 3.685047 4.614455 6.875084 26 C 6.743641 6.114172 2.522016 3.963757 5.984876 27 C 3.477165 1.377636 3.666670 1.394828 1.295730 28 C 3.597791 3.561787 1.374881 1.376951 2.732745 29 C 1.219391 3.636872 3.609068 2.867317 1.416659 30 C 2.384806 4.093419 2.215870 2.425254 2.421726 31 C 4.270798 5.737763 1.396572 3.550187 4.496150 32 H 10.524498 6.615670 8.735636 7.303088 8.528549 33 H 8.445433 3.853061 7.251015 5.126440 6.152973 34 H 14.223573 10.070638 11.681165 10.527496 12.137294 35 H 11.950802 7.394198 10.440474 8.582406 9.686793 36 H 9.672288 8.068341 5.170577 6.257576 8.593754 37 H 5.464254 1.013106 4.984510 2.536531 3.179307 38 H 4.622376 1.011674 5.630804 3.207455 2.430474 39 H 5.057439 2.524456 2.780864 1.013501 3.271494 40 H 8.479854 5.474379 5.178810 4.571320 6.733082 41 H 6.811948 4.348621 3.852084 3.144372 5.196965 42 H 6.597656 6.317037 2.064836 4.082636 6.037170 43 H 8.410599 5.988637 4.334544 4.540504 6.928590 44 H 8.520425 6.877705 4.517927 5.175258 7.362459 45 H 7.168824 7.083642 3.038686 4.869462 6.716442 46 H 6.242712 5.618367 2.634737 3.596758 5.435410 47 H 5.191416 6.778706 2.159986 4.542616 5.574995 21 22 23 24 25 21 N 0.000000 22 C 6.194015 0.000000 23 C 3.636073 3.388982 0.000000 24 C 5.739223 1.525115 2.355920 0.000000 25 C 5.787376 2.542537 2.382421 1.547400 0.000000 26 C 4.406962 3.205755 1.536701 2.382305 1.527639 27 C 4.087486 4.579253 4.550202 5.052701 5.955219 28 C 2.260362 4.178419 2.561792 3.991784 4.491000 29 C 2.591276 6.262806 4.975827 6.370697 6.868591 30 C 1.384238 5.504877 3.641284 5.334909 5.678117 31 C 1.303928 5.498921 2.530032 4.801562 4.712276 32 H 10.296491 6.890366 8.407806 7.138761 8.657010 33 H 8.699348 4.580456 7.127348 5.703372 7.072359 34 H 13.600106 8.795635 10.934548 9.060026 10.331488 35 H 12.072596 7.416357 10.056758 8.278529 9.676664 36 H 7.290905 3.874891 3.722578 2.687329 1.961208 37 H 5.976578 3.960126 5.369678 4.906031 6.070926 38 H 5.995524 5.558590 6.372304 6.378378 7.451075 39 H 4.321095 2.822233 3.026895 3.055467 4.173898 40 H 7.228730 1.093514 4.296452 2.171967 2.885090 41 H 5.681285 1.093552 3.349951 2.176351 2.740796 42 H 3.946007 4.244612 1.096011 2.963163 2.836442 43 H 6.584504 2.155050 3.115938 1.096768 2.199556 44 H 6.513349 2.619369 3.353768 2.209149 1.099940 45 H 4.573011 4.248402 2.205426 3.345571 2.181935 46 H 4.256671 3.088462 2.168800 2.798039 2.177613 47 H 2.130347 6.049954 2.800962 5.149451 4.811154 26 27 28 29 30 26 C 0.000000 27 C 5.285238 0.000000 28 C 3.466546 2.333820 0.000000 29 C 5.737131 2.377392 2.463613 0.000000 30 C 4.460670 2.721188 1.378030 1.469852 0.000000 31 C 3.348004 4.455546 2.193508 3.581482 2.135819 32 H 9.294701 7.467985 8.318950 9.498606 9.346686 33 H 7.516645 5.016996 6.475316 7.393225 7.486537 34 H 11.437195 10.935435 11.527442 13.100877 12.748825 35 H 10.486443 8.567932 9.856316 10.909900 10.937512 36 H 3.224916 7.620871 6.127602 8.576607 7.320101 37 H 5.891145 2.067102 3.895003 4.422299 4.668737 38 H 7.010590 1.995201 4.323127 3.846018 4.612193 39 H 3.848440 2.099710 2.075262 3.841071 3.307712 40 H 3.869469 5.550504 5.254100 7.295349 6.564054 41 H 2.957468 4.134075 3.746373 5.660660 4.962742 42 H 2.180736 5.413078 3.331885 5.632812 4.231828 43 H 3.295135 5.793627 4.846218 7.221308 6.198486 44 H 2.199387 6.427817 5.179823 7.436842 6.339166 45 H 1.091916 6.155046 4.153426 6.275982 4.926688 46 H 1.094651 4.787047 3.211119 5.253093 4.129023 47 H 3.459710 5.520061 3.222915 4.610470 3.193407 31 32 33 34 35 31 C 0.000000 32 H 9.939013 0.000000 33 H 8.541079 4.458248 0.000000 34 H 12.989992 4.181234 6.876968 0.000000 35 H 11.773543 3.698349 3.738529 4.111897 0.000000 36 H 6.086999 8.854041 8.070570 9.921675 10.054356 37 H 6.081777 6.220327 3.014714 9.400754 6.675365 38 H 6.447447 7.110935 4.207646 10.618467 7.666120 39 H 4.046273 6.465690 4.501349 9.563709 7.799120 40 H 6.496601 7.099888 4.718476 8.486413 7.212100 41 H 5.108946 7.683582 4.901699 9.764077 8.063778 42 H 2.705236 8.716444 7.936358 11.170463 10.652754 43 H 5.602882 6.593977 5.760943 8.226376 7.880730 44 H 5.519362 9.122036 7.159329 10.515900 9.733019 45 H 3.446724 10.284591 8.607607 12.348827 11.546343 46 H 3.451061 9.490406 7.208300 11.731523 10.400712 47 H 1.082554 10.593755 9.407943 13.486592 12.530994 36 37 38 39 40 36 H 0.000000 37 H 7.589377 0.000000 38 H 9.054617 1.707070 0.000000 39 H 5.659102 2.422026 3.521169 0.000000 40 H 3.871455 4.675224 6.330103 3.871902 0.000000 41 H 4.433641 3.732362 5.192761 2.741555 1.784566 42 H 3.633999 6.298180 7.255432 3.892580 5.070937 43 H 2.446055 5.455661 6.983903 3.710658 2.462571 44 H 2.340017 6.340306 7.776776 4.759794 2.603138 45 H 3.439761 6.919484 7.951889 4.852930 4.812440 46 H 4.077645 5.389877 6.440637 3.650214 3.766863 47 H 5.949450 7.075027 7.514269 4.927565 6.979431 41 42 43 44 45 41 H 0.000000 42 H 4.354289 0.000000 43 H 3.073404 3.435785 0.000000 44 H 2.686945 3.896334 2.798511 0.000000 45 H 3.976816 2.430104 4.130774 2.709492 0.000000 46 H 2.479120 3.054457 3.851714 2.444910 1.778797 47 H 5.728145 2.608292 5.873495 5.644854 3.241701 46 47 46 H 0.000000 47 H 3.783424 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.336695 -0.578813 -0.370837 2 15 0 1.223195 0.335966 1.364875 3 15 0 6.048780 -0.134770 -0.660869 4 8 0 2.014990 0.274191 -0.109486 5 8 0 4.547573 0.510588 -0.376760 6 8 0 -0.270551 0.592269 0.865600 7 8 0 3.167262 -1.035050 -1.875387 8 8 0 1.143132 -1.198777 1.793123 9 8 0 6.434964 -0.818487 0.717429 10 8 0 7.010961 1.128363 -0.673029 11 8 0 -2.679456 4.619044 -0.457112 12 8 0 -2.233922 1.587019 -0.802625 13 8 0 3.591727 -1.617145 0.676981 14 8 0 1.801983 1.330423 2.281525 15 8 0 5.979034 -0.956123 -1.898167 16 8 0 -5.976779 -3.627256 -0.203642 17 7 0 -1.550419 -2.846472 0.841300 18 7 0 -4.369107 0.627093 -0.896922 19 7 0 -2.835271 -1.037138 0.136968 20 7 0 -3.795234 -3.213577 0.393412 21 7 0 -6.163210 -0.716745 -1.135996 22 6 0 -1.032024 1.747375 1.306312 23 6 0 -3.631027 1.878531 -0.864674 24 6 0 -1.565964 2.493508 0.088048 25 6 0 -2.615658 3.558942 0.484836 26 6 0 -3.917194 2.769926 0.353921 27 6 0 -2.794184 -2.393546 0.459481 28 6 0 -4.026680 -0.610577 -0.405787 29 6 0 -5.055000 -2.832335 -0.130580 30 6 0 -5.127350 -1.426479 -0.553428 31 6 0 -5.688787 0.482164 -1.330339 32 1 0 4.058749 -1.218999 -2.266054 33 1 0 2.016795 -1.651227 1.673436 34 1 0 7.268359 1.371203 -1.579052 35 1 0 5.692055 -1.370750 1.048620 36 1 0 -1.846819 5.116140 -0.426405 37 1 0 -0.924534 -2.211261 1.322089 38 1 0 -1.582503 -3.783247 1.221969 39 1 0 -1.981307 -0.529762 -0.064275 40 1 0 -0.396790 2.395975 1.915877 41 1 0 -1.846542 1.355369 1.921737 42 1 0 -3.851369 2.412217 -1.796270 43 1 0 -0.729386 2.940544 -0.462585 44 1 0 -2.451918 3.939640 1.503720 45 1 0 -4.776042 3.428284 0.208224 46 1 0 -4.093653 2.147664 1.237048 47 1 0 -6.216590 1.312813 -1.781305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2220083 0.0574644 0.0503190 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4061.7913835675 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67161261 A.U. after 11 cycles Convg = 0.3592D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000449763 RMS 0.000077626 Step number 95 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 5.13D-02 DXMaxT set to 6.40D-01 Eigenvalues --- 0.00117 0.00313 0.00367 0.00422 0.00462 Eigenvalues --- 0.00498 0.00627 0.00727 0.00850 0.01086 Eigenvalues --- 0.01225 0.01374 0.01600 0.01808 0.02067 Eigenvalues --- 0.02304 0.02356 0.02578 0.02906 0.02953 Eigenvalues --- 0.03069 0.03193 0.03478 0.03568 0.03958 Eigenvalues --- 0.04273 0.04529 0.04608 0.05095 0.05290 Eigenvalues --- 0.05437 0.05618 0.05654 0.05890 0.06014 Eigenvalues --- 0.06389 0.06578 0.06692 0.07567 0.07775 Eigenvalues --- 0.08446 0.08719 0.10721 0.11836 0.11979 Eigenvalues --- 0.13768 0.14224 0.14272 0.14498 0.15099 Eigenvalues --- 0.15424 0.15465 0.15669 0.15891 0.16011 Eigenvalues --- 0.16080 0.16347 0.16603 0.16754 0.16894 Eigenvalues --- 0.17390 0.17792 0.18106 0.18460 0.19802 Eigenvalues --- 0.20393 0.20988 0.21090 0.21521 0.22016 Eigenvalues --- 0.22876 0.23069 0.23817 0.24274 0.24424 Eigenvalues --- 0.24860 0.24878 0.25013 0.25220 0.25889 Eigenvalues --- 0.26267 0.26923 0.27696 0.27773 0.28742 Eigenvalues --- 0.32752 0.33908 0.34069 0.34272 0.34324 Eigenvalues --- 0.34365 0.34399 0.34507 0.37335 0.38358 Eigenvalues --- 0.38415 0.40065 0.40880 0.42203 0.44059 Eigenvalues --- 0.44147 0.45084 0.45851 0.48747 0.50665 Eigenvalues --- 0.51087 0.51832 0.54280 0.55769 0.56366 Eigenvalues --- 0.58168 0.60416 0.61154 0.61571 0.63201 Eigenvalues --- 0.63984 0.66026 0.69892 0.72202 0.76361 Eigenvalues --- 0.77352 0.79165 0.80089 0.80651 0.89646 Eigenvalues --- 0.92356 0.95217 0.96877 0.98683 0.99778 Eigenvalues --- 1.00684 1.01841 1.05061 1.18434 1.54734 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.382 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.45165 0.47125 -1.57777 0.47084 0.16586 DIIS coeff's: 0.20789 -0.18935 -0.26876 0.26839 Cosine: 0.829 > 0.500 Length: 1.309 GDIIS step was calculated using 9 of the last 69 vectors. Iteration 1 RMS(Cart)= 0.01529649 RMS(Int)= 0.00002880 Iteration 2 RMS(Cart)= 0.00016347 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01340 0.00001 0.00029 -0.00026 0.00004 3.01344 R2 3.07802 -0.00005 0.00002 0.00015 0.00017 3.07820 R3 2.98824 -0.00010 -0.00033 0.00005 -0.00028 2.98796 R4 2.82898 -0.00004 -0.00007 0.00007 0.00000 2.82898 R5 3.16465 0.00012 0.00059 0.00011 0.00070 3.16536 R6 3.01543 -0.00011 -0.00026 0.00000 -0.00026 3.01516 R7 3.01483 -0.00005 -0.00073 -0.00012 -0.00085 3.01398 R8 2.78001 0.00001 0.00003 -0.00002 0.00001 2.78002 R9 3.13423 0.00031 0.00048 0.00023 0.00071 3.13493 R10 2.99765 -0.00008 0.00005 -0.00008 -0.00003 2.99762 R11 3.00071 -0.00006 0.00023 -0.00002 0.00021 3.00092 R12 2.80953 0.00001 0.00016 -0.00007 0.00010 2.80962 R13 2.74390 0.00005 0.00002 -0.00035 -0.00033 2.74358 R14 1.87188 0.00000 0.00037 -0.00018 0.00018 1.87207 R15 1.87295 0.00000 0.00018 0.00005 0.00024 1.87319 R16 1.85789 0.00003 -0.00010 0.00004 -0.00006 1.85784 R17 1.83810 0.00003 0.00004 0.00004 0.00008 1.83818 R18 2.68258 -0.00000 0.00002 -0.00008 -0.00006 2.68252 R19 1.83345 -0.00000 -0.00002 0.00001 -0.00002 1.83344 R20 2.69955 -0.00015 -0.00025 0.00003 -0.00023 2.69933 R21 2.71305 -0.00014 -0.00027 0.00002 -0.00025 2.71280 R22 2.30431 0.00001 0.00024 -0.00007 0.00016 2.30448 R23 2.60335 0.00010 -0.00010 0.00019 0.00009 2.60344 R24 1.91449 -0.00000 -0.00014 0.00002 -0.00012 1.91437 R25 1.91179 -0.00002 -0.00004 -0.00001 -0.00004 1.91174 R26 2.74622 -0.00007 0.00016 -0.00007 0.00010 2.74632 R27 2.59815 -0.00006 -0.00011 0.00012 0.00001 2.59815 R28 2.63914 -0.00002 -0.00004 0.00004 -0.00001 2.63913 R29 2.63584 -0.00016 -0.00059 -0.00020 -0.00079 2.63505 R30 2.60206 0.00007 -0.00006 -0.00008 -0.00014 2.60192 R31 1.91524 0.00004 0.00004 -0.00004 -0.00001 1.91523 R32 2.44857 0.00007 0.00019 0.00001 0.00020 2.44877 R33 2.67710 -0.00007 -0.00105 0.00023 -0.00081 2.67628 R34 2.61583 0.00007 -0.00008 0.00008 0.00000 2.61584 R35 2.46407 0.00007 0.00007 -0.00001 0.00007 2.46414 R36 2.88205 -0.00011 0.00026 0.00001 0.00027 2.88232 R37 2.06644 -0.00001 0.00008 -0.00005 0.00002 2.06647 R38 2.06651 -0.00002 -0.00011 0.00005 -0.00006 2.06645 R39 2.90394 0.00002 0.00004 0.00003 0.00007 2.90402 R40 2.07116 0.00001 0.00002 -0.00001 0.00002 2.07118 R41 2.92416 0.00009 0.00004 0.00009 0.00013 2.92429 R42 2.07259 0.00001 -0.00003 0.00004 0.00001 2.07260 R43 2.88682 0.00006 -0.00002 0.00012 0.00010 2.88691 R44 2.07859 0.00000 -0.00000 0.00002 0.00002 2.07860 R45 2.06342 -0.00000 0.00004 -0.00004 -0.00001 2.06342 R46 2.06859 0.00003 0.00003 -0.00001 0.00002 2.06861 R47 2.60410 -0.00008 0.00003 -0.00006 -0.00003 2.60407 R48 2.77762 0.00012 0.00047 0.00002 0.00048 2.77810 R49 2.04573 0.00001 0.00001 0.00001 0.00003 2.04576 A1 1.83278 0.00008 0.00038 0.00003 0.00041 1.83319 A2 1.79411 -0.00011 -0.00038 -0.00011 -0.00049 1.79363 A3 1.97960 0.00006 -0.00032 0.00017 -0.00014 1.97945 A4 1.84332 -0.00000 0.00031 -0.00001 0.00030 1.84362 A5 1.91749 0.00002 0.00019 -0.00007 0.00013 1.91762 A6 2.07612 -0.00003 -0.00012 -0.00002 -0.00014 2.07599 A7 1.74473 -0.00022 0.00023 -0.00006 0.00017 1.74490 A8 1.79729 0.00012 -0.00016 0.00009 -0.00008 1.79721 A9 1.96870 0.00003 -0.00015 -0.00000 -0.00015 1.96855 A10 1.76351 -0.00004 -0.00093 0.00002 -0.00091 1.76260 A11 2.04281 0.00007 -0.00006 0.00000 -0.00006 2.04275 A12 2.09761 0.00001 0.00093 -0.00004 0.00089 2.09850 A13 1.81237 -0.00001 -0.00065 0.00017 -0.00048 1.81189 A14 1.81341 0.00000 -0.00044 0.00010 -0.00034 1.81307 A15 1.89132 -0.00002 0.00067 -0.00023 0.00044 1.89176 A16 1.77419 -0.00002 0.00044 -0.00008 0.00037 1.77456 A17 2.09025 0.00002 -0.00002 0.00006 0.00004 2.09029 A18 2.05050 0.00002 -0.00016 0.00001 -0.00015 2.05035 A19 2.16026 0.00016 0.00047 -0.00005 0.00042 2.16067 A20 1.99682 -0.00007 -0.00011 -0.00012 -0.00023 1.99659 A21 2.12202 0.00045 0.00129 0.00028 0.00157 2.12359 A22 1.90964 0.00001 0.00056 -0.00049 0.00007 1.90971 A23 1.94174 0.00009 0.00087 -0.00016 0.00071 1.94246 A24 1.92927 -0.00002 -0.00016 0.00013 -0.00002 1.92925 A25 1.94559 0.00000 -0.00052 0.00014 -0.00038 1.94521 A26 1.89974 0.00003 -0.00011 0.00014 0.00003 1.89977 A27 1.93170 0.00002 0.00011 0.00007 0.00020 1.93189 A28 2.07504 -0.00005 0.00027 0.00002 0.00029 2.07534 A29 1.96068 0.00001 0.00053 -0.00020 0.00034 1.96102 A30 2.00600 0.00002 0.00062 0.00002 0.00065 2.00666 A31 2.26631 -0.00035 -0.00036 -0.00002 -0.00036 2.26595 A32 2.18484 0.00031 0.00036 -0.00007 0.00032 2.18515 A33 1.82636 0.00004 -0.00007 0.00004 -0.00002 1.82634 A34 2.00191 -0.00000 0.00027 0.00013 0.00040 2.00231 A35 2.10356 0.00003 0.00045 0.00047 0.00093 2.10449 A36 2.08944 -0.00001 0.00063 0.00022 0.00085 2.09029 A37 2.13597 0.00002 0.00019 -0.00010 0.00009 2.13606 A38 1.83577 0.00001 0.00001 0.00011 0.00012 1.83590 A39 1.90746 -0.00036 0.00029 0.00010 0.00040 1.90786 A40 1.91389 0.00022 0.00069 -0.00042 0.00027 1.91416 A41 1.85069 0.00009 -0.00054 -0.00007 -0.00061 1.85008 A42 1.93743 0.00004 -0.00054 0.00032 -0.00021 1.93722 A43 1.94352 0.00003 0.00023 -0.00007 0.00016 1.94368 A44 1.90879 -0.00001 -0.00012 0.00011 -0.00001 1.90878 A45 1.89858 -0.00023 -0.00007 -0.00028 -0.00035 1.89823 A46 1.84009 0.00005 -0.00009 0.00012 0.00005 1.84014 A47 1.91017 0.00004 0.00007 0.00013 0.00020 1.91037 A48 2.00704 0.00011 -0.00000 0.00009 0.00009 2.00713 A49 1.87376 0.00006 0.00007 -0.00001 0.00007 1.87383 A50 1.93279 -0.00003 0.00002 -0.00006 -0.00004 1.93275 A51 1.92788 -0.00012 -0.00005 0.00007 0.00001 1.92790 A52 1.85272 0.00004 -0.00003 0.00017 0.00014 1.85287 A53 1.87630 -0.00001 0.00008 -0.00011 -0.00003 1.87626 A54 1.94928 0.00008 -0.00031 -0.00003 -0.00033 1.94895 A55 1.91071 0.00001 0.00000 0.00007 0.00008 1.91078 A56 1.94499 -0.00000 0.00032 -0.00017 0.00015 1.94514 A57 1.95468 -0.00001 0.00021 -0.00019 0.00001 1.95469 A58 1.86560 0.00007 0.00022 -0.00008 0.00014 1.86574 A59 1.94215 -0.00002 0.00007 -0.00008 -0.00000 1.94214 A60 1.77252 -0.00007 -0.00018 0.00026 0.00008 1.77260 A61 1.95503 0.00004 -0.00014 0.00000 -0.00014 1.95489 A62 1.96598 -0.00002 -0.00018 0.00011 -0.00007 1.96590 A63 1.78125 -0.00003 -0.00001 0.00022 0.00022 1.78146 A64 1.97187 0.00002 0.00006 -0.00004 0.00002 1.97189 A65 1.91775 0.00001 0.00002 -0.00013 -0.00011 1.91764 A66 1.94997 0.00006 -0.00014 0.00014 -0.00000 1.94997 A67 1.94100 -0.00004 0.00026 -0.00018 0.00007 1.94107 A68 1.90033 -0.00002 -0.00017 -0.00001 -0.00018 1.90015 A69 1.99368 -0.00004 0.00015 0.00002 0.00017 1.99385 A70 2.09852 0.00003 0.00001 -0.00009 -0.00008 2.09844 A71 2.19062 0.00000 -0.00016 0.00006 -0.00010 2.19052 A72 2.25903 -0.00010 -0.00012 0.00009 -0.00002 2.25901 A73 1.87108 0.00004 0.00012 0.00000 0.00012 1.87120 A74 2.15306 0.00005 -0.00002 -0.00010 -0.00011 2.15294 A75 2.11641 0.00002 0.00025 -0.00000 0.00024 2.11665 A76 2.17617 -0.00002 -0.00043 0.00006 -0.00037 2.17580 A77 1.99059 0.00000 0.00018 -0.00006 0.00012 1.99072 A78 1.91689 -0.00003 -0.00009 -0.00005 -0.00014 1.91675 A79 2.27616 0.00010 0.00047 -0.00004 0.00042 2.27658 A80 2.08997 -0.00007 -0.00037 0.00010 -0.00028 2.08969 A81 1.97466 -0.00006 0.00003 -0.00010 -0.00008 1.97457 A82 2.10641 0.00003 -0.00001 0.00006 0.00006 2.10646 A83 2.20211 0.00003 -0.00002 0.00004 0.00002 2.20213 D1 -1.80464 -0.00011 -0.00041 0.00015 -0.00026 -1.80490 D2 2.55374 -0.00009 -0.00074 0.00019 -0.00055 2.55319 D3 0.28924 -0.00000 -0.00010 0.00018 0.00009 0.28933 D4 -3.12355 0.00006 -0.00005 -0.00023 -0.00028 -3.12383 D5 -1.23439 -0.00004 -0.00021 -0.00034 -0.00055 -1.23494 D6 1.02496 -0.00007 -0.00001 -0.00041 -0.00043 1.02453 D7 2.71243 0.00010 0.00227 0.00090 0.00317 2.71560 D8 0.79552 0.00005 0.00189 0.00092 0.00281 0.79833 D9 -1.36704 0.00005 0.00145 0.00103 0.00248 -1.36457 D10 -2.63113 -0.00001 0.00174 0.00048 0.00222 -2.62890 D11 -0.81791 -0.00009 0.00078 0.00051 0.00129 -0.81662 D12 1.46912 0.00003 0.00175 0.00052 0.00227 1.47138 D13 -2.14237 0.00006 0.01084 0.00024 0.01108 -2.13128 D14 2.30016 0.00000 0.01118 0.00016 0.01134 2.31150 D15 -0.01129 -0.00003 0.01079 0.00020 0.01098 -0.00031 D16 0.81735 0.00009 -0.00217 -0.00168 -0.00386 0.81350 D17 2.61603 -0.00012 -0.00223 -0.00172 -0.00395 2.61208 D18 -1.38953 -0.00006 -0.00250 -0.00172 -0.00422 -1.39375 D19 -1.33179 -0.00004 -0.00092 -0.00134 -0.00226 -1.33405 D20 3.10170 -0.00001 -0.00105 -0.00134 -0.00239 3.09931 D21 0.90836 -0.00003 -0.00096 -0.00129 -0.00225 0.90610 D22 0.83981 0.00002 0.00247 0.00033 0.00280 0.84261 D23 2.71892 0.00001 0.00195 0.00047 0.00242 2.72134 D24 -1.27162 0.00004 0.00213 0.00046 0.00259 -1.26903 D25 -1.80996 -0.00000 -0.00798 0.00033 -0.00765 -1.81761 D26 2.59493 0.00001 -0.00730 0.00014 -0.00716 2.58777 D27 0.27823 -0.00002 -0.00755 0.00012 -0.00743 0.27080 D28 2.21554 -0.00003 -0.01325 -0.00273 -0.01598 2.19956 D29 0.08812 0.00001 -0.01322 -0.00293 -0.01615 0.07197 D30 -1.97089 -0.00014 -0.01313 -0.00280 -0.01593 -1.98683 D31 -1.17012 -0.00003 -0.00106 -0.00022 -0.00128 -1.17140 D32 -3.09687 0.00002 -0.00106 -0.00039 -0.00145 -3.09832 D33 1.03315 -0.00000 -0.00102 -0.00043 -0.00145 1.03169 D34 -2.44621 -0.00001 0.00035 -0.00022 0.00013 -2.44608 D35 -0.28484 0.00002 0.00026 -0.00019 0.00006 -0.28477 D36 1.79466 0.00002 0.00027 -0.00013 0.00014 1.79480 D37 1.98589 0.00002 -0.00082 0.00101 0.00019 1.98608 D38 -0.13019 -0.00004 -0.00040 0.00090 0.00050 -0.12969 D39 -2.21351 -0.00005 -0.00080 0.00107 0.00027 -2.21324 D40 0.55141 0.00001 -0.00136 0.00031 -0.00104 0.55037 D41 -2.61776 0.00000 -0.00129 0.00004 -0.00124 -2.61900 D42 2.96629 -0.00001 0.00075 0.00012 0.00087 2.96715 D43 -0.20288 -0.00001 0.00082 -0.00015 0.00067 -0.20222 D44 0.46679 0.00003 0.00006 0.00030 0.00036 0.46716 D45 -1.59169 0.00006 0.00022 0.00028 0.00050 -1.59119 D46 2.53221 -0.00002 0.00014 0.00030 0.00044 2.53265 D47 -2.80722 0.00001 -0.00007 -0.00033 -0.00040 -2.80762 D48 1.41748 0.00004 0.00009 -0.00035 -0.00026 1.41722 D49 -0.74181 -0.00004 0.00001 -0.00033 -0.00031 -0.74212 D50 -0.12374 0.00001 -0.00094 -0.00033 -0.00126 -0.12500 D51 3.02468 0.00002 -0.00001 -0.00022 -0.00023 3.02445 D52 3.12963 0.00000 -0.00086 0.00021 -0.00065 3.12897 D53 -0.00514 0.00001 0.00007 0.00032 0.00038 -0.00476 D54 -3.02935 0.00004 0.00014 0.00009 0.00023 -3.02912 D55 0.11836 0.00004 -0.00023 0.00053 0.00030 0.11866 D56 0.00728 -0.00001 0.00002 -0.00041 -0.00040 0.00688 D57 -3.12820 -0.00001 -0.00036 0.00003 -0.00033 -3.12853 D58 3.00516 0.00002 0.00154 0.00008 0.00162 3.00678 D59 -0.10716 0.00002 0.00147 0.00037 0.00183 -0.10533 D60 0.30386 -0.00001 -0.00182 -0.00191 -0.00373 0.30013 D61 -2.80846 -0.00000 -0.00190 -0.00162 -0.00352 -2.81198 D62 -3.07022 -0.00001 -0.00071 -0.00020 -0.00091 -3.07113 D63 0.06357 -0.00002 -0.00177 -0.00032 -0.00209 0.06147 D64 -0.36508 0.00003 0.00258 0.00184 0.00442 -0.36066 D65 2.76871 0.00002 0.00152 0.00171 0.00323 2.77194 D66 -3.01907 0.00000 -0.00047 0.00020 -0.00027 -3.01934 D67 0.09162 -0.00000 -0.00039 -0.00010 -0.00048 0.09114 D68 3.12001 0.00000 -0.00034 -0.00006 -0.00040 3.11961 D69 -0.02650 -0.00001 -0.00042 -0.00022 -0.00064 -0.02714 D70 0.00260 -0.00000 0.00013 -0.00010 0.00003 0.00263 D71 -3.11871 -0.00000 -0.00025 -0.00019 -0.00044 -3.11915 D72 -0.00614 0.00001 -0.00009 0.00032 0.00023 -0.00591 D73 3.12894 0.00001 0.00031 -0.00015 0.00016 3.12910 D74 0.88202 -0.00014 -0.00427 -0.00155 -0.00582 0.87620 D75 2.93975 -0.00012 -0.00453 -0.00132 -0.00585 2.93390 D76 -1.18083 -0.00006 -0.00433 -0.00150 -0.00584 -1.18667 D77 2.99520 -0.00008 -0.00355 -0.00180 -0.00536 2.98984 D78 -1.23026 -0.00006 -0.00381 -0.00157 -0.00538 -1.23564 D79 0.93234 -0.00000 -0.00362 -0.00175 -0.00537 0.92698 D80 -1.15678 -0.00004 -0.00392 -0.00148 -0.00541 -1.16219 D81 0.90094 -0.00003 -0.00418 -0.00125 -0.00543 0.89551 D82 3.06355 0.00004 -0.00399 -0.00143 -0.00542 3.05813 D83 0.58267 -0.00000 0.00001 -0.00062 -0.00061 0.58206 D84 2.67905 0.00006 -0.00013 -0.00034 -0.00047 2.67858 D85 -1.47816 0.00005 -0.00029 -0.00046 -0.00076 -1.47892 D86 2.67379 -0.00019 -0.00014 -0.00083 -0.00097 2.67282 D87 -1.51301 -0.00013 -0.00028 -0.00054 -0.00083 -1.51384 D88 0.61297 -0.00014 -0.00044 -0.00067 -0.00112 0.61185 D89 -1.48173 -0.00005 -0.00003 -0.00082 -0.00085 -1.48258 D90 0.61466 0.00001 -0.00017 -0.00054 -0.00071 0.61395 D91 2.74063 -0.00000 -0.00033 -0.00066 -0.00100 2.73964 D92 -1.49748 -0.00002 0.00012 -0.00121 -0.00109 -1.49857 D93 0.48751 0.00002 0.00036 -0.00125 -0.00088 0.48663 D94 2.58947 -0.00003 -0.00003 -0.00096 -0.00099 2.58848 D95 2.68343 0.00006 0.00038 -0.00138 -0.00101 2.68242 D96 -1.61477 0.00010 0.00062 -0.00142 -0.00080 -1.61556 D97 0.48719 0.00005 0.00023 -0.00113 -0.00090 0.48629 D98 0.54026 -0.00001 0.00036 -0.00133 -0.00097 0.53929 D99 2.52525 0.00003 0.00061 -0.00137 -0.00076 2.52449 D100 -1.65598 -0.00002 0.00021 -0.00108 -0.00087 -1.65685 D101 1.41485 0.00002 0.00004 0.00098 0.00102 1.41587 D102 -0.69678 -0.00001 0.00004 0.00082 0.00086 -0.69592 D103 -2.82418 0.00000 0.00017 0.00087 0.00104 -2.82314 D104 -0.63575 0.00003 -0.00020 0.00111 0.00091 -0.63484 D105 -2.74739 0.00000 -0.00020 0.00096 0.00076 -2.74663 D106 1.40841 0.00001 -0.00007 0.00100 0.00093 1.40934 D107 -2.72999 0.00004 0.00017 0.00090 0.00106 -2.72893 D108 1.44156 0.00001 0.00016 0.00074 0.00091 1.44247 D109 -0.68583 0.00002 0.00030 0.00079 0.00108 -0.68475 D110 0.00179 -0.00001 -0.00012 -0.00015 -0.00027 0.00152 D111 3.12560 -0.00000 0.00022 -0.00008 0.00015 3.12574 D112 -3.13349 0.00000 0.00074 -0.00005 0.00069 -3.13280 D113 -0.00969 0.00000 0.00108 0.00002 0.00111 -0.00858 D114 -0.03927 0.00000 0.00042 0.00018 0.00060 -0.03868 D115 3.12430 0.00000 0.00000 0.00009 0.00009 3.12439 D116 3.10743 0.00001 0.00050 0.00034 0.00084 3.10828 D117 -0.01218 0.00001 0.00008 0.00026 0.00034 -0.01184 Item Value Threshold Converged? Maximum Force 0.000450 0.002500 YES RMS Force 0.000078 0.001667 YES Maximum Displacement 0.051304 0.010000 NO RMS Displacement 0.015385 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884483 0.000000 3 P 2.763646 5.255975 0.000000 4 O 1.594642 1.675034 4.092408 0.000000 5 O 1.628911 3.758255 1.658936 2.558087 0.000000 6 O 3.988944 1.595556 6.542780 2.505492 4.977780 7 O 1.581160 4.019567 3.254731 2.481403 2.557617 8 O 3.142981 1.594929 5.587152 2.559103 4.384015 9 O 3.293690 5.378199 1.586273 4.628111 2.554402 10 O 4.062775 6.189167 1.588019 5.100252 2.556941 11 O 7.931620 6.068949 9.917680 6.389005 8.291306 12 O 5.966364 4.258390 8.432343 4.476853 6.851937 13 O 1.497031 3.146693 3.166068 2.584812 2.559734 14 O 3.612147 1.471125 5.373325 2.622773 3.910890 15 O 3.074693 5.911079 1.486789 4.519976 2.553205 16 O 9.777686 8.360439 12.505651 8.873386 11.287221 17 N 5.511875 4.246666 8.197252 4.822210 7.056961 18 N 7.789963 6.032033 10.418339 6.417942 8.904599 19 N 6.189587 4.449897 8.945131 5.011446 7.541453 20 N 7.623138 6.216636 10.349586 6.778618 9.151530 21 N 9.502860 7.861791 12.202975 8.277023 10.778454 22 C 5.222591 2.662004 7.584109 3.664363 5.955031 23 C 7.378701 5.552809 9.859893 5.894529 8.278956 24 C 5.787532 3.744568 8.072538 4.201773 6.426084 25 C 7.285730 5.086762 9.473735 5.695144 7.817831 26 C 8.005557 5.774713 10.412603 6.436455 8.774396 27 C 6.430533 4.933510 9.178683 5.512880 7.923482 28 C 7.338914 5.613475 10.063959 6.091078 8.622971 29 C 8.669197 7.182650 11.414666 7.702020 10.148494 30 C 8.482587 6.857047 11.223377 7.332826 9.843122 31 C 9.108670 7.413022 11.739567 7.777389 10.250357 32 H 2.126733 4.862639 2.778655 3.325476 2.609163 33 H 2.657774 2.162099 4.898498 2.622857 3.908354 34 H 4.553899 6.808812 2.144267 5.568457 3.099943 35 H 2.863878 4.796015 2.139398 4.193047 2.623910 36 H 7.684235 5.951881 9.464101 6.187432 7.860318 37 H 4.863492 3.326826 7.538452 4.101485 6.339786 38 H 6.076407 4.980274 8.659688 5.576142 7.646993 39 H 5.306056 3.603548 8.040715 4.056186 6.597867 40 H 5.293349 2.679298 7.390744 3.796488 5.768424 41 H 5.990686 3.288788 8.443536 4.494975 6.849746 42 H 7.883474 6.319659 10.248301 6.440847 8.693344 43 H 5.358811 3.724267 7.422756 3.824945 5.787187 44 H 7.572714 5.150425 9.667652 5.992377 8.012796 45 H 9.048682 6.845849 11.409646 7.477587 9.768136 46 H 8.065971 5.620490 10.558787 6.518728 8.932307 47 H 9.809531 8.129323 12.365414 8.437629 10.852599 6 7 8 9 10 6 O 0.000000 7 O 4.686857 0.000000 8 O 2.461675 4.192737 0.000000 9 O 6.854637 4.179270 5.413450 0.000000 10 O 7.463769 4.570993 6.777757 2.461211 0.000000 11 O 4.875803 8.230136 7.315111 10.659408 10.276652 12 O 2.759227 6.065840 5.085723 9.100654 9.227374 13 O 4.452728 2.651859 2.722925 2.955220 4.589117 14 O 2.616152 4.974414 2.659136 5.343762 5.996216 15 O 7.006852 2.813645 6.086962 2.658658 2.628885 16 O 7.166653 9.614118 7.782598 12.743131 13.814355 17 N 3.658852 5.724166 3.294431 8.233248 9.550341 18 N 4.455443 7.739756 6.398753 10.997571 11.362519 19 N 3.115196 6.302152 4.311606 9.276987 10.094176 20 N 5.197958 7.612617 5.513243 10.500525 11.676881 21 N 6.351508 9.321889 7.885760 12.712077 13.278213 22 C 1.451839 5.951131 3.697942 7.917341 8.304431 23 C 3.988944 7.428518 6.269975 10.518597 10.639664 24 C 2.428776 6.200686 4.885447 8.667750 8.699520 25 C 3.800173 7.732625 6.204883 10.046477 9.980724 26 C 4.275254 8.317899 6.593845 10.952109 11.080323 27 C 3.919624 6.520596 4.323814 9.355252 10.463724 28 C 4.135483 7.318856 5.648020 10.505731 11.150969 29 C 5.957174 8.560307 6.691331 11.680148 12.687074 30 C 5.438713 8.369759 6.698494 11.629159 12.377224 31 C 5.840907 8.958084 7.697132 12.340461 12.698944 32 H 5.641090 0.990656 4.996898 3.837743 4.094721 33 H 3.302524 3.778994 0.991247 4.596763 6.178842 34 H 7.969879 4.764795 7.452240 3.279383 0.972722 35 H 6.281481 3.880699 4.613435 0.983125 3.309730 36 H 4.964307 8.046190 7.329552 10.234459 9.693436 37 H 2.904447 5.319523 2.349333 7.514125 8.835051 38 H 4.571636 6.292174 3.796943 8.560501 10.072403 39 H 2.236948 5.454712 3.691720 8.440707 9.142831 40 H 2.091077 6.230265 3.914822 7.647545 7.952182 41 H 2.044241 6.724727 3.945833 8.654193 9.236772 42 H 4.816090 7.777380 7.128863 11.041596 10.956037 43 H 2.739883 5.722144 5.067489 8.154911 7.927405 44 H 4.045441 8.217540 6.282387 10.110828 10.104979 45 H 5.361494 9.317010 7.682521 11.987699 12.021163 46 H 4.140739 8.495741 6.247403 10.949210 11.305013 47 H 6.543074 9.628184 8.557900 13.045097 13.237859 11 12 13 14 15 11 O 0.000000 12 O 3.084736 0.000000 13 O 8.903160 6.791859 0.000000 14 O 6.191487 5.077554 3.806159 0.000000 15 O 10.372841 8.635387 3.570962 6.338342 0.000000 16 O 8.885421 6.445620 9.800909 9.552361 12.332968 17 N 7.659483 4.776376 5.281351 5.540968 8.219542 18 N 4.358209 2.342586 8.400607 6.973824 10.479413 19 N 5.689004 2.850292 6.461637 5.627901 9.021080 20 N 7.956663 5.186692 7.550249 7.450593 10.264962 21 N 6.409976 4.566574 9.942875 8.904076 12.127302 22 C 3.750752 2.432697 5.752644 3.027600 8.165114 23 C 2.930594 1.428421 8.152853 6.297741 10.038071 24 C 2.460723 1.435554 6.610142 4.178382 8.511204 25 C 1.419526 2.385822 8.076825 5.263704 9.978807 26 C 2.368473 2.360121 8.693761 6.206762 10.788632 27 C 7.072014 4.211893 6.424565 6.186362 9.175618 28 C 5.400973 2.862965 7.743526 6.702638 10.089565 29 C 7.828138 5.285024 8.752938 8.374843 11.298524 30 C 6.523876 4.184456 8.789799 7.976507 11.161485 31 C 5.191479 3.665254 9.704030 8.356746 11.728240 32 H 9.070571 7.009916 3.005208 5.682662 1.974040 33 H 8.113843 5.879958 1.862759 3.053153 5.376224 34 H 10.502047 9.508731 5.248677 6.700428 2.678397 35 H 10.388726 8.640440 2.149619 4.897328 2.988660 36 H 0.970213 3.571692 8.713220 5.907293 9.992491 37 H 7.270344 4.543054 4.599029 4.567288 7.715911 38 H 8.636532 5.774849 5.631051 6.219319 8.645935 39 H 5.208963 2.254580 5.710276 4.816424 8.155651 40 H 3.973640 3.378891 5.794153 2.472612 8.151649 41 H 4.121436 2.764130 6.328617 3.674849 9.010587 42 H 2.836787 2.069927 8.794555 7.046704 10.349422 43 H 2.572918 2.052007 6.367156 4.053513 7.867304 44 H 2.087612 3.301518 8.250762 5.055448 10.317952 45 H 2.501141 3.297518 9.772926 7.211692 11.778121 46 H 3.313291 2.816895 8.573998 6.050684 10.981179 47 H 5.022106 4.110506 10.506200 8.986539 12.361073 16 17 18 19 20 16 O 0.000000 17 N 4.614485 0.000000 18 N 4.600690 4.799162 0.000000 19 N 4.085510 2.328039 2.488145 0.000000 20 N 2.299138 2.318391 4.091985 2.392179 0.000000 21 N 3.062246 5.452031 2.254265 3.577258 3.765733 22 C 7.455610 4.642358 4.152493 3.515712 5.748512 23 C 6.021138 5.436771 1.453288 3.183598 5.247364 24 C 7.548836 5.390202 3.508438 3.750664 6.132592 25 C 7.962429 6.500414 3.685135 4.613252 6.873194 26 C 6.743560 6.112768 2.522160 3.963479 5.983944 27 C 3.477150 1.377683 3.666500 1.394408 1.295835 28 C 3.597781 3.561840 1.374884 1.376875 2.732623 29 C 1.219478 3.636601 3.609286 2.866920 1.416229 30 C 2.384885 4.093539 2.215962 2.425101 2.421680 31 C 4.271169 5.737897 1.396568 3.550088 4.496193 32 H 10.485406 6.601451 8.694535 7.273714 8.499410 33 H 8.440273 3.847635 7.244242 5.121049 6.148414 34 H 14.196447 10.061977 11.650049 10.508022 12.118512 35 H 11.938286 7.389013 10.422901 8.571193 9.677936 36 H 9.673050 8.066597 5.172069 6.257338 8.593196 37 H 5.464503 1.013043 4.984191 2.536520 3.179662 38 H 4.622448 1.011651 5.630866 3.207371 2.430757 39 H 5.057972 2.524637 2.781001 1.013497 3.271911 40 H 8.478756 5.468871 5.179791 4.569650 6.730188 41 H 6.814174 4.349758 3.855064 3.148183 5.198795 42 H 6.598173 6.316856 2.064935 4.082308 6.037182 43 H 8.409338 5.986082 4.334161 4.538879 6.926649 44 H 8.518529 6.873411 4.517535 5.173229 7.359225 45 H 7.169683 7.082708 3.039203 4.869607 6.716215 46 H 6.241845 5.616977 2.634465 3.596799 5.434034 47 H 5.191839 6.778873 2.160029 4.542557 5.575062 21 22 23 24 25 21 N 0.000000 22 C 6.193185 0.000000 23 C 3.636205 3.389154 0.000000 24 C 5.738742 1.525260 2.355874 0.000000 25 C 5.787458 2.542423 2.382700 1.547467 0.000000 26 C 4.407121 3.206273 1.536739 2.382472 1.527690 27 C 4.087480 4.575992 4.549557 5.050343 5.952982 28 C 2.260240 4.177137 2.561625 3.990746 4.490246 29 C 2.591765 6.260581 4.975841 6.369277 6.867620 30 C 1.384240 5.503532 3.641325 5.334007 5.677653 31 C 1.303964 5.498687 2.530283 4.801493 4.712743 32 H 10.250452 6.884342 8.370134 7.118022 8.636369 33 H 8.692741 4.583219 7.120644 5.698643 7.071698 34 H 13.565563 8.797709 10.904876 9.044965 10.319077 35 H 12.054757 7.418017 10.039081 8.267107 9.669997 36 H 7.292671 3.874662 3.724114 2.687952 1.961189 37 H 5.976591 3.955700 5.368566 4.902726 6.067544 38 H 5.995789 5.554508 6.371759 6.375667 7.448237 39 H 4.321564 2.818244 3.026125 3.052432 4.170978 40 H 7.229555 1.093527 4.297751 2.171951 2.887334 41 H 5.683793 1.093518 3.352058 2.176566 2.738445 42 H 3.946480 4.244923 1.096021 2.963319 2.837161 43 H 6.584031 2.155235 3.115754 1.096771 2.199723 44 H 6.512770 2.618721 3.353792 2.209118 1.099950 45 H 4.573964 4.248892 2.205472 3.345586 2.181977 46 H 4.255862 3.089724 2.168762 2.798770 2.177717 47 H 2.130404 6.050240 2.801418 5.149887 4.812224 26 27 28 29 30 26 C 0.000000 27 C 5.284096 0.000000 28 C 3.466262 2.333701 0.000000 29 C 5.736919 2.377162 2.463627 0.000000 30 C 4.460644 2.721208 1.378015 1.470107 0.000000 31 C 3.348279 4.455521 2.193489 3.581946 2.135950 32 H 9.267479 7.442600 8.281696 9.461209 9.305861 33 H 7.517072 5.011899 6.469228 7.387648 7.480557 34 H 11.420317 10.919248 11.501023 13.075211 12.719742 35 H 10.479693 8.559287 9.841710 10.897272 10.922493 36 H 3.225060 7.619795 6.128230 8.577114 7.321142 37 H 5.889409 2.067267 3.894934 4.422286 4.668884 38 H 7.009191 1.995443 4.323253 3.845873 4.612434 39 H 3.846660 2.099861 2.075687 3.841488 3.308285 40 H 3.872843 5.546899 5.253685 7.293928 6.563889 41 H 2.957572 4.136021 3.749472 5.662926 4.965534 42 H 2.180746 5.412789 3.331941 5.633263 4.232172 43 H 3.295148 5.791353 4.845207 7.219912 6.197591 44 H 2.199387 6.424295 5.178269 7.434736 6.337840 45 H 1.091913 6.154484 4.153673 6.276641 4.927404 46 H 1.094663 4.785797 3.210505 5.252208 4.128325 47 H 3.460216 5.520052 3.222931 4.610976 3.193542 31 32 33 34 35 31 C 0.000000 32 H 9.892993 0.000000 33 H 8.534134 4.455325 0.000000 34 H 12.954418 4.182068 6.878310 0.000000 35 H 11.754446 3.700863 3.739517 4.111249 0.000000 36 H 6.089136 8.832819 8.065639 9.902270 10.040041 37 H 6.081633 6.214950 3.014204 9.399531 6.676305 38 H 6.447685 7.100704 4.204577 10.613320 7.664774 39 H 4.046648 6.439034 4.492580 9.544096 7.784986 40 H 6.498071 7.098741 4.721480 8.494219 7.216140 41 H 5.111465 7.680984 4.912963 9.770791 8.073771 42 H 2.705755 8.671813 7.926287 11.131447 10.628366 43 H 5.602800 6.572752 5.751850 8.206285 7.862705 44 H 5.519353 9.110203 7.163214 10.515344 9.735043 45 H 3.447603 10.254393 8.608226 12.329082 11.538834 46 H 3.450394 9.469525 7.214085 11.723655 10.402222 47 H 1.082568 10.545428 9.400702 13.447741 12.510157 36 37 38 39 40 36 H 0.000000 37 H 7.586445 0.000000 38 H 9.052706 1.707353 0.000000 39 H 5.657588 2.421181 3.521356 0.000000 40 H 3.871270 4.668950 6.324473 3.867073 0.000000 41 H 4.430825 3.733122 5.193542 2.742951 1.784541 42 H 3.636510 6.297265 7.255330 3.892313 5.072010 43 H 2.447068 5.452278 6.981271 3.707995 2.460748 44 H 2.339504 6.335508 7.772264 4.755691 2.606405 45 H 3.439490 6.918125 7.951019 4.851554 4.816104 46 H 4.077580 5.388636 6.439171 3.648547 3.771786 47 H 5.952333 7.074836 7.514529 4.927934 6.981662 41 42 43 44 45 41 H 0.000000 42 H 4.356150 0.000000 43 H 3.073452 3.435773 0.000000 44 H 2.681918 3.896990 2.798906 0.000000 45 H 3.976528 2.429951 4.130523 2.709825 0.000000 46 H 2.479980 3.054288 3.852352 2.444674 1.778693 47 H 5.730401 2.609069 5.873938 5.645635 3.242735 46 47 46 H 0.000000 47 H 3.782832 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.323942 -0.579554 -0.367476 2 15 0 1.220422 0.336428 1.380786 3 15 0 6.034571 -0.137023 -0.674715 4 8 0 2.003792 0.273504 -0.098441 5 8 0 4.535141 0.509546 -0.381925 6 8 0 -0.276690 0.588954 0.890188 7 8 0 3.144240 -1.036861 -1.870355 8 8 0 1.144647 -1.197416 1.811342 9 8 0 6.429742 -0.816342 0.703192 10 8 0 6.996401 1.126371 -0.697638 11 8 0 -2.665482 4.619374 -0.459939 12 8 0 -2.218991 1.585806 -0.797143 13 8 0 3.585248 -1.617347 0.679332 14 8 0 1.802812 1.333739 2.292051 15 8 0 5.956633 -0.962319 -1.908957 16 8 0 -5.965512 -3.626912 -0.216470 17 7 0 -1.548905 -2.841505 0.865286 18 7 0 -4.353164 0.626212 -0.907572 19 7 0 -2.827716 -1.035282 0.142815 20 7 0 -3.789653 -3.210545 0.398602 21 7 0 -6.144949 -0.718570 -1.158121 22 6 0 -1.034678 1.749676 1.321481 23 6 0 -3.615271 1.877724 -0.871807 24 6 0 -1.558149 2.493684 0.097206 25 6 0 -2.610668 3.560243 0.483613 26 6 0 -3.911587 2.771892 0.342371 27 6 0 -2.789268 -2.390046 0.470703 28 6 0 -4.014783 -0.610102 -0.410248 29 6 0 -5.044491 -2.831540 -0.137535 30 6 0 -5.113922 -1.426703 -0.565116 31 6 0 -5.669219 0.480024 -1.351451 32 1 0 4.032896 -1.223950 -2.266195 33 1 0 2.017001 -1.650578 1.684005 34 1 0 7.252635 1.361981 -1.605944 35 1 0 5.689862 -1.369330 1.039816 36 1 0 -1.833310 5.116699 -0.421606 37 1 0 -0.926811 -2.204461 1.348431 38 1 0 -1.583909 -3.777129 1.248458 39 1 0 -1.972332 -0.526944 -0.049761 40 1 0 -0.399907 2.397805 1.932051 41 1 0 -1.854412 1.363880 1.933836 42 1 0 -3.827607 2.409427 -1.806401 43 1 0 -0.716857 2.939312 -0.447359 44 1 0 -2.455500 3.941898 1.503491 45 1 0 -4.768594 3.430595 0.187695 46 1 0 -4.096645 2.151492 1.225062 47 1 0 -6.193473 1.309465 -1.808767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2212261 0.0576933 0.0505408 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4063.9955705845 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67162004 A.U. after 10 cycles Convg = 0.5004D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000152556 RMS 0.000035185 Step number 96 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.23D+00 RLast= 4.27D-02 DXMaxT set to 6.40D-01 Eigenvalues --- 0.00123 0.00309 0.00368 0.00417 0.00441 Eigenvalues --- 0.00498 0.00614 0.00665 0.00846 0.01055 Eigenvalues --- 0.01155 0.01374 0.01604 0.01766 0.02067 Eigenvalues --- 0.02286 0.02337 0.02528 0.02803 0.02921 Eigenvalues --- 0.03043 0.03177 0.03447 0.03551 0.03811 Eigenvalues --- 0.04124 0.04335 0.04536 0.05073 0.05239 Eigenvalues --- 0.05429 0.05603 0.05654 0.05878 0.06004 Eigenvalues --- 0.06372 0.06580 0.06670 0.07572 0.07795 Eigenvalues --- 0.08433 0.08692 0.10580 0.11837 0.11996 Eigenvalues --- 0.13776 0.14176 0.14255 0.14530 0.15106 Eigenvalues --- 0.15423 0.15515 0.15689 0.15925 0.16011 Eigenvalues --- 0.16075 0.16308 0.16530 0.16774 0.17011 Eigenvalues --- 0.17373 0.17828 0.18230 0.18618 0.19722 Eigenvalues --- 0.20353 0.20981 0.21076 0.21448 0.22060 Eigenvalues --- 0.22747 0.23090 0.23843 0.24310 0.24450 Eigenvalues --- 0.24847 0.24947 0.24989 0.25246 0.25870 Eigenvalues --- 0.26172 0.27009 0.27691 0.27775 0.28724 Eigenvalues --- 0.32776 0.33908 0.34071 0.34271 0.34321 Eigenvalues --- 0.34351 0.34399 0.34508 0.37128 0.37906 Eigenvalues --- 0.38454 0.40259 0.41162 0.41911 0.43096 Eigenvalues --- 0.44107 0.44640 0.45802 0.48407 0.50840 Eigenvalues --- 0.51091 0.51908 0.54338 0.55730 0.56381 Eigenvalues --- 0.57775 0.60715 0.61142 0.61487 0.63040 Eigenvalues --- 0.63821 0.65946 0.69963 0.71675 0.76357 Eigenvalues --- 0.77434 0.79140 0.80079 0.80675 0.89792 Eigenvalues --- 0.92458 0.95446 0.97198 0.98707 0.99789 Eigenvalues --- 1.00725 1.01883 1.04744 1.19452 1.61470 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.105 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.55572 -0.37398 -0.07756 -0.50320 0.30822 DIIS coeff's: 0.29738 0.02032 -0.24757 -0.26914 0.28982 Cosine: 0.591 > 0.500 Length: 1.285 GDIIS step was calculated using 10 of the last 70 vectors. Iteration 1 RMS(Cart)= 0.00821277 RMS(Int)= 0.00001462 Iteration 2 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01344 -0.00004 -0.00007 0.00002 -0.00005 3.01339 R2 3.07820 -0.00015 -0.00003 0.00008 0.00005 3.07824 R3 2.98796 0.00003 -0.00004 0.00004 0.00001 2.98797 R4 2.82898 -0.00001 0.00001 -0.00005 -0.00003 2.82895 R5 3.16536 0.00000 0.00020 -0.00019 0.00001 3.16537 R6 3.01516 0.00006 -0.00010 0.00006 -0.00005 3.01512 R7 3.01398 0.00009 -0.00017 0.00013 -0.00005 3.01393 R8 2.78002 -0.00003 -0.00005 0.00002 -0.00003 2.78000 R9 3.13493 0.00009 0.00079 -0.00007 0.00072 3.13566 R10 2.99762 -0.00003 -0.00009 -0.00004 -0.00013 2.99750 R11 3.00092 -0.00013 0.00007 -0.00009 -0.00001 3.00091 R12 2.80962 -0.00008 0.00001 -0.00005 -0.00004 2.80958 R13 2.74358 0.00004 -0.00005 -0.00005 -0.00010 2.74348 R14 1.87207 -0.00014 -0.00007 -0.00008 -0.00015 1.87192 R15 1.87319 -0.00004 0.00001 -0.00007 -0.00006 1.87313 R16 1.85784 0.00002 0.00010 -0.00008 0.00002 1.85785 R17 1.83818 -0.00000 0.00011 -0.00005 0.00006 1.83823 R18 2.68252 0.00001 -0.00012 0.00008 -0.00004 2.68247 R19 1.83344 0.00000 -0.00001 0.00001 -0.00000 1.83343 R20 2.69933 0.00003 -0.00003 -0.00001 -0.00004 2.69929 R21 2.71280 0.00000 -0.00026 0.00007 -0.00019 2.71261 R22 2.30448 -0.00005 0.00006 -0.00004 0.00002 2.30449 R23 2.60344 0.00001 0.00009 0.00007 0.00016 2.60361 R24 1.91437 -0.00001 -0.00009 0.00006 -0.00003 1.91434 R25 1.91174 -0.00002 -0.00003 -0.00000 -0.00003 1.91171 R26 2.74632 0.00002 -0.00005 -0.00000 -0.00005 2.74627 R27 2.59815 0.00007 0.00002 0.00006 0.00008 2.59824 R28 2.63913 0.00000 0.00004 -0.00000 0.00003 2.63917 R29 2.63505 -0.00000 -0.00042 -0.00011 -0.00054 2.63451 R30 2.60192 0.00005 0.00004 -0.00006 -0.00002 2.60190 R31 1.91523 -0.00000 0.00004 -0.00004 -0.00000 1.91523 R32 2.44877 0.00001 0.00017 -0.00001 0.00016 2.44893 R33 2.67628 0.00005 -0.00033 0.00010 -0.00023 2.67605 R34 2.61584 -0.00000 0.00006 -0.00002 0.00005 2.61588 R35 2.46414 -0.00003 -0.00004 0.00002 -0.00001 2.46412 R36 2.88232 -0.00003 0.00008 0.00000 0.00009 2.88241 R37 2.06647 -0.00001 0.00006 -0.00006 -0.00000 2.06646 R38 2.06645 -0.00001 -0.00003 0.00003 -0.00000 2.06645 R39 2.90402 0.00002 -0.00002 0.00005 0.00003 2.90404 R40 2.07118 0.00000 0.00003 0.00000 0.00003 2.07121 R41 2.92429 0.00000 0.00017 -0.00006 0.00012 2.92440 R42 2.07260 0.00001 0.00004 -0.00002 0.00001 2.07261 R43 2.88691 -0.00001 -0.00002 0.00003 0.00001 2.88693 R44 2.07860 0.00000 0.00002 -0.00001 0.00001 2.07862 R45 2.06342 -0.00001 0.00005 -0.00006 -0.00002 2.06340 R46 2.06861 0.00002 -0.00004 0.00006 0.00002 2.06864 R47 2.60407 0.00001 -0.00007 0.00003 -0.00003 2.60404 R48 2.77810 0.00001 0.00039 -0.00011 0.00029 2.77839 R49 2.04576 -0.00000 0.00004 -0.00002 0.00002 2.04578 A1 1.83319 0.00003 0.00009 0.00000 0.00009 1.83329 A2 1.79363 -0.00001 -0.00018 -0.00023 -0.00041 1.79322 A3 1.97945 0.00004 0.00007 0.00004 0.00012 1.97957 A4 1.84362 -0.00005 0.00007 0.00005 0.00012 1.84374 A5 1.91762 0.00001 -0.00003 0.00021 0.00019 1.91781 A6 2.07599 -0.00002 -0.00002 -0.00009 -0.00011 2.07588 A7 1.74490 -0.00011 -0.00062 -0.00001 -0.00063 1.74427 A8 1.79721 0.00010 0.00013 0.00016 0.00028 1.79750 A9 1.96855 0.00001 0.00037 -0.00003 0.00034 1.96889 A10 1.76260 0.00004 0.00003 0.00010 0.00013 1.76273 A11 2.04275 -0.00000 0.00008 -0.00008 0.00001 2.04275 A12 2.09850 -0.00005 -0.00009 -0.00010 -0.00020 2.09830 A13 1.81189 0.00004 -0.00038 0.00031 -0.00007 1.81182 A14 1.81307 -0.00000 -0.00045 0.00021 -0.00024 1.81284 A15 1.89176 -0.00006 0.00032 -0.00026 0.00006 1.89182 A16 1.77456 -0.00003 0.00013 -0.00025 -0.00011 1.77445 A17 2.09029 0.00002 0.00022 -0.00006 0.00016 2.09044 A18 2.05035 0.00003 0.00000 0.00012 0.00013 2.05047 A19 2.16067 0.00003 -0.00041 0.00011 -0.00029 2.16038 A20 1.99659 -0.00015 -0.00052 -0.00015 -0.00067 1.99593 A21 2.12359 0.00011 0.00040 0.00005 0.00045 2.12404 A22 1.90971 -0.00002 0.00011 -0.00032 -0.00021 1.90950 A23 1.94246 0.00003 0.00001 0.00012 0.00013 1.94259 A24 1.92925 -0.00001 -0.00012 -0.00008 -0.00020 1.92905 A25 1.94521 0.00001 -0.00018 0.00009 -0.00009 1.94512 A26 1.89977 0.00001 -0.00001 0.00011 0.00010 1.89987 A27 1.93189 0.00001 -0.00001 -0.00001 -0.00000 1.93189 A28 2.07534 -0.00002 0.00004 -0.00008 -0.00003 2.07530 A29 1.96102 -0.00000 0.00007 -0.00025 -0.00017 1.96085 A30 2.00666 -0.00000 0.00016 -0.00011 0.00006 2.00672 A31 2.26595 0.00011 -0.00030 0.00015 -0.00012 2.26582 A32 2.18515 -0.00009 0.00011 -0.00017 -0.00003 2.18512 A33 1.82634 -0.00003 -0.00008 -0.00004 -0.00011 1.82622 A34 2.00231 0.00000 0.00023 0.00003 0.00027 2.00258 A35 2.10449 0.00001 0.00050 0.00021 0.00072 2.10521 A36 2.09029 -0.00001 0.00025 0.00022 0.00048 2.09077 A37 2.13606 -0.00002 -0.00000 -0.00002 -0.00002 2.13604 A38 1.83590 -0.00002 0.00001 -0.00006 -0.00005 1.83585 A39 1.90786 -0.00006 -0.00025 0.00037 0.00012 1.90798 A40 1.91416 0.00003 0.00020 -0.00014 0.00006 1.91422 A41 1.85008 0.00002 0.00001 -0.00014 -0.00013 1.84995 A42 1.93722 -0.00002 -0.00021 0.00013 -0.00008 1.93714 A43 1.94368 0.00002 0.00018 -0.00028 -0.00009 1.94359 A44 1.90878 0.00001 0.00008 0.00004 0.00012 1.90889 A45 1.89823 0.00003 -0.00007 -0.00010 -0.00017 1.89806 A46 1.84014 -0.00001 -0.00012 -0.00003 -0.00015 1.83999 A47 1.91037 -0.00001 0.00014 -0.00006 0.00008 1.91045 A48 2.00713 0.00003 0.00020 0.00010 0.00029 2.00742 A49 1.87383 -0.00003 -0.00005 0.00001 -0.00003 1.87379 A50 1.93275 -0.00000 -0.00009 0.00006 -0.00003 1.93272 A51 1.92790 0.00002 -0.00020 0.00012 -0.00008 1.92782 A52 1.85287 -0.00001 0.00008 0.00001 0.00009 1.85296 A53 1.87626 -0.00000 0.00034 -0.00014 0.00019 1.87646 A54 1.94895 0.00002 -0.00002 -0.00013 -0.00015 1.94880 A55 1.91078 -0.00002 -0.00006 0.00018 0.00012 1.91090 A56 1.94514 -0.00001 -0.00013 -0.00005 -0.00017 1.94497 A57 1.95469 -0.00000 0.00005 0.00002 0.00007 1.95476 A58 1.86574 -0.00000 0.00010 0.00002 0.00012 1.86587 A59 1.94214 0.00000 0.00007 0.00001 0.00008 1.94223 A60 1.77260 0.00001 0.00001 -0.00009 -0.00007 1.77253 A61 1.95489 -0.00000 -0.00018 0.00002 -0.00016 1.95473 A62 1.96590 -0.00000 -0.00005 -0.00000 -0.00005 1.96585 A63 1.78146 -0.00000 -0.00012 0.00004 -0.00007 1.78139 A64 1.97189 -0.00000 0.00010 -0.00010 -0.00000 1.97189 A65 1.91764 0.00001 -0.00005 0.00009 0.00003 1.91767 A66 1.94997 -0.00002 -0.00004 -0.00005 -0.00008 1.94989 A67 1.94107 0.00002 0.00007 0.00003 0.00010 1.94118 A68 1.90015 -0.00001 0.00003 -0.00001 0.00003 1.90018 A69 1.99385 0.00001 0.00016 -0.00001 0.00015 1.99401 A70 2.09844 -0.00004 -0.00014 -0.00002 -0.00016 2.09827 A71 2.19052 0.00003 -0.00003 0.00004 0.00001 2.19053 A72 2.25901 0.00005 -0.00002 0.00007 0.00006 2.25907 A73 1.87120 -0.00002 0.00009 -0.00002 0.00006 1.87127 A74 2.15294 -0.00003 -0.00009 -0.00005 -0.00013 2.15281 A75 2.11665 0.00000 0.00015 -0.00002 0.00013 2.11678 A76 2.17580 0.00001 -0.00020 0.00007 -0.00013 2.17567 A77 1.99072 -0.00001 0.00005 -0.00005 0.00000 1.99072 A78 1.91675 0.00002 -0.00005 0.00005 -0.00000 1.91674 A79 2.27658 -0.00005 0.00018 -0.00012 0.00005 2.27663 A80 2.08969 0.00003 -0.00013 0.00007 -0.00005 2.08964 A81 1.97457 0.00004 0.00004 0.00007 0.00010 1.97467 A82 2.10646 -0.00001 0.00003 -0.00005 -0.00002 2.10644 A83 2.20213 -0.00003 -0.00007 -0.00002 -0.00008 2.20205 D1 -1.80490 -0.00008 -0.00377 0.00017 -0.00359 -1.80849 D2 2.55319 -0.00003 -0.00380 0.00019 -0.00361 2.54958 D3 0.28933 -0.00003 -0.00370 0.00046 -0.00324 0.28609 D4 -3.12383 0.00002 -0.00112 -0.00025 -0.00137 -3.12520 D5 -1.23494 0.00000 -0.00126 -0.00048 -0.00174 -1.23667 D6 1.02453 -0.00005 -0.00125 -0.00042 -0.00167 1.02286 D7 2.71560 0.00005 0.00302 0.00134 0.00436 2.71996 D8 0.79833 0.00004 0.00296 0.00141 0.00437 0.80270 D9 -1.36457 0.00008 0.00295 0.00114 0.00409 -1.36048 D10 -2.62890 -0.00004 0.00108 -0.00035 0.00073 -2.62817 D11 -0.81662 0.00000 0.00096 -0.00020 0.00076 -0.81586 D12 1.47138 0.00003 0.00118 -0.00023 0.00095 1.47233 D13 -2.13128 0.00004 -0.00261 0.00046 -0.00214 -2.13343 D14 2.31150 -0.00005 -0.00258 0.00027 -0.00231 2.30919 D15 -0.00031 -0.00003 -0.00254 0.00038 -0.00216 -0.00247 D16 0.81350 0.00003 0.00106 0.00025 0.00131 0.81481 D17 2.61208 -0.00004 0.00044 0.00031 0.00075 2.61283 D18 -1.39375 -0.00004 0.00050 0.00023 0.00073 -1.39302 D19 -1.33405 -0.00002 -0.00113 -0.00082 -0.00195 -1.33600 D20 3.09931 0.00001 -0.00101 -0.00072 -0.00172 3.09759 D21 0.90610 -0.00000 -0.00092 -0.00084 -0.00177 0.90433 D22 0.84261 0.00000 0.00171 0.00146 0.00316 0.84577 D23 2.72134 0.00000 0.00116 0.00169 0.00285 2.72419 D24 -1.26903 0.00004 0.00146 0.00158 0.00304 -1.26599 D25 -1.81761 0.00005 -0.00258 0.00185 -0.00073 -1.81834 D26 2.58777 0.00001 -0.00208 0.00153 -0.00055 2.58722 D27 0.27080 -0.00001 -0.00250 0.00175 -0.00075 0.27005 D28 2.19956 -0.00010 0.00035 -0.00217 -0.00182 2.19774 D29 0.07197 -0.00005 0.00065 -0.00249 -0.00184 0.07013 D30 -1.98683 -0.00009 0.00044 -0.00238 -0.00194 -1.98877 D31 -1.17140 0.00000 -0.00062 -0.00011 -0.00073 -1.17213 D32 -3.09832 -0.00000 -0.00071 -0.00003 -0.00075 -3.09907 D33 1.03169 0.00000 -0.00076 -0.00006 -0.00082 1.03087 D34 -2.44608 -0.00005 -0.00140 0.00022 -0.00118 -2.44726 D35 -0.28477 -0.00000 -0.00127 0.00026 -0.00101 -0.28579 D36 1.79480 -0.00001 -0.00138 0.00029 -0.00109 1.79371 D37 1.98608 0.00003 0.00118 -0.00042 0.00076 1.98684 D38 -0.12969 0.00000 0.00126 -0.00034 0.00092 -0.12877 D39 -2.21324 0.00002 0.00120 -0.00022 0.00098 -2.21226 D40 0.55037 0.00001 0.00050 0.00015 0.00066 0.55103 D41 -2.61900 0.00000 0.00036 0.00021 0.00058 -2.61842 D42 2.96715 -0.00003 0.00095 -0.00045 0.00050 2.96765 D43 -0.20222 -0.00003 0.00081 -0.00039 0.00042 -0.20180 D44 0.46716 0.00002 0.00179 0.00056 0.00235 0.46951 D45 -1.59119 0.00000 0.00186 0.00061 0.00247 -1.58872 D46 2.53265 0.00001 0.00189 0.00045 0.00233 2.53499 D47 -2.80762 0.00001 -0.00054 -0.00020 -0.00073 -2.80835 D48 1.41722 -0.00002 -0.00046 -0.00015 -0.00061 1.41661 D49 -0.74212 -0.00001 -0.00044 -0.00031 -0.00075 -0.74287 D50 -0.12500 -0.00003 -0.00300 -0.00048 -0.00348 -0.12848 D51 3.02445 -0.00003 -0.00148 -0.00088 -0.00236 3.02209 D52 3.12897 -0.00001 -0.00105 0.00017 -0.00088 3.12809 D53 -0.00476 -0.00001 0.00047 -0.00023 0.00024 -0.00452 D54 -3.02912 0.00002 0.00147 0.00078 0.00225 -3.02687 D55 0.11866 0.00001 0.00160 0.00066 0.00226 0.12092 D56 0.00688 0.00002 -0.00039 0.00019 -0.00019 0.00668 D57 -3.12853 0.00001 -0.00026 0.00007 -0.00019 -3.12871 D58 3.00678 -0.00001 0.00093 0.00021 0.00114 3.00792 D59 -0.10533 -0.00001 0.00108 0.00015 0.00123 -0.10410 D60 0.30013 -0.00001 -0.00156 -0.00095 -0.00250 0.29762 D61 -2.81198 -0.00000 -0.00141 -0.00101 -0.00242 -2.81440 D62 -3.07113 0.00000 0.00023 -0.00036 -0.00013 -3.07126 D63 0.06147 0.00000 -0.00151 0.00010 -0.00140 0.06007 D64 -0.36066 0.00000 0.00277 0.00078 0.00355 -0.35711 D65 2.77194 0.00000 0.00103 0.00124 0.00227 2.77421 D66 -3.01934 0.00001 0.00004 -0.00014 -0.00010 -3.01943 D67 0.09114 0.00000 -0.00011 -0.00007 -0.00018 0.09095 D68 3.11961 -0.00000 -0.00039 -0.00023 -0.00062 3.11899 D69 -0.02714 0.00000 -0.00046 -0.00023 -0.00069 -0.02783 D70 0.00263 0.00001 0.00018 -0.00009 0.00009 0.00272 D71 -3.11915 0.00001 0.00015 0.00019 0.00034 -3.11880 D72 -0.00591 -0.00001 0.00013 -0.00006 0.00007 -0.00584 D73 3.12910 -0.00000 -0.00000 0.00006 0.00006 3.12915 D74 0.87620 -0.00001 -0.00162 -0.00083 -0.00245 0.87375 D75 2.93390 0.00001 -0.00166 -0.00082 -0.00248 2.93142 D76 -1.18667 -0.00000 -0.00188 -0.00084 -0.00272 -1.18938 D77 2.98984 -0.00002 -0.00167 -0.00067 -0.00234 2.98750 D78 -1.23564 -0.00000 -0.00171 -0.00066 -0.00237 -1.23802 D79 0.92698 -0.00001 -0.00193 -0.00068 -0.00261 0.92437 D80 -1.16219 -0.00001 -0.00159 -0.00073 -0.00232 -1.16451 D81 0.89551 0.00001 -0.00163 -0.00072 -0.00235 0.89316 D82 3.05813 -0.00000 -0.00185 -0.00073 -0.00258 3.05554 D83 0.58206 0.00000 0.00075 -0.00006 0.00069 0.58275 D84 2.67858 -0.00002 0.00069 -0.00014 0.00054 2.67912 D85 -1.47892 -0.00002 0.00075 -0.00015 0.00060 -1.47832 D86 2.67282 0.00005 0.00070 -0.00015 0.00055 2.67337 D87 -1.51384 0.00002 0.00063 -0.00023 0.00040 -1.51344 D88 0.61185 0.00002 0.00070 -0.00024 0.00046 0.61231 D89 -1.48258 0.00002 0.00071 -0.00001 0.00070 -1.48188 D90 0.61395 -0.00000 0.00064 -0.00009 0.00055 0.61450 D91 2.73964 -0.00000 0.00071 -0.00010 0.00061 2.74024 D92 -1.49857 0.00001 -0.00086 0.00028 -0.00058 -1.49915 D93 0.48663 0.00001 -0.00072 0.00027 -0.00045 0.48618 D94 2.58848 0.00001 -0.00085 0.00023 -0.00062 2.58786 D95 2.68242 -0.00002 -0.00066 0.00020 -0.00046 2.68196 D96 -1.61556 -0.00002 -0.00052 0.00019 -0.00033 -1.61589 D97 0.48629 -0.00002 -0.00065 0.00015 -0.00050 0.48578 D98 0.53929 -0.00000 -0.00048 0.00009 -0.00039 0.53890 D99 2.52449 -0.00000 -0.00034 0.00008 -0.00026 2.52423 D100 -1.65685 -0.00000 -0.00047 0.00004 -0.00043 -1.65728 D101 1.41587 -0.00001 0.00011 -0.00013 -0.00002 1.41585 D102 -0.69592 0.00000 0.00009 -0.00002 0.00007 -0.69585 D103 -2.82314 0.00001 0.00002 0.00001 0.00002 -2.82312 D104 -0.63484 -0.00001 0.00001 -0.00013 -0.00012 -0.63495 D105 -2.74663 0.00000 -0.00001 -0.00001 -0.00003 -2.74666 D106 1.40934 0.00001 -0.00008 0.00001 -0.00007 1.40927 D107 -2.72893 -0.00001 0.00024 -0.00010 0.00014 -2.72879 D108 1.44247 0.00000 0.00021 0.00002 0.00023 1.44270 D109 -0.68475 0.00001 0.00014 0.00004 0.00018 -0.68457 D110 0.00152 0.00000 -0.00042 0.00021 -0.00021 0.00131 D111 3.12574 0.00000 -0.00039 -0.00004 -0.00043 3.12532 D112 -3.13280 0.00000 0.00098 -0.00016 0.00082 -3.13198 D113 -0.00858 0.00000 0.00101 -0.00041 0.00060 -0.00798 D114 -0.03868 0.00000 -0.00001 0.00015 0.00014 -0.03853 D115 3.12439 0.00000 -0.00004 0.00046 0.00041 3.12480 D116 3.10828 -0.00000 0.00006 0.00015 0.00021 3.10849 D117 -0.01184 -0.00000 0.00003 0.00045 0.00048 -0.01136 Item Value Threshold Converged? Maximum Force 0.000153 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.036051 0.010000 NO RMS Displacement 0.008215 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884241 0.000000 3 P 2.763395 5.257032 0.000000 4 O 1.594618 1.675040 4.092517 0.000000 5 O 1.628935 3.760197 1.659318 2.558179 0.000000 6 O 3.988029 1.595530 6.542757 2.504812 4.978148 7 O 1.581165 4.018020 3.255591 2.480982 2.557760 8 O 3.142652 1.594905 5.587697 2.559378 4.386022 9 O 3.294557 5.378358 1.586207 4.628014 2.554585 10 O 4.062502 6.192260 1.588013 5.100533 2.557004 11 O 7.933655 6.069231 9.920814 6.390651 8.293354 12 O 5.961082 4.256042 8.426011 4.471829 6.845234 13 O 1.497015 3.145870 3.164779 2.584878 2.559907 14 O 3.612680 1.471111 5.376337 2.623062 3.914796 15 O 3.073364 5.910391 1.486768 4.519784 2.553566 16 O 9.765219 8.358539 12.491212 8.864163 11.275434 17 N 5.501569 4.244764 8.186711 4.814571 7.048529 18 N 7.781030 6.029949 10.408251 6.410486 8.895203 19 N 6.179731 4.447962 8.934986 5.003370 7.532557 20 N 7.611600 6.214750 10.336991 6.769986 9.141282 21 N 9.492094 7.859745 12.190396 8.268568 10.767386 22 C 5.222894 2.662268 7.586133 3.664876 5.957288 23 C 7.372908 5.550978 9.853376 5.889436 8.272403 24 C 5.787190 3.744102 8.072560 4.201410 6.425624 25 C 7.286633 5.087037 9.476465 5.695979 7.820057 26 C 8.002765 5.774014 10.411225 6.434118 8.772965 27 C 6.419669 4.931473 9.167339 5.504460 7.914032 28 C 7.329038 5.611399 10.053181 6.083012 8.613342 29 C 8.657271 7.180651 11.401222 7.693007 10.137325 30 C 8.471588 6.854986 11.210972 7.324196 9.832376 31 C 9.098977 7.410945 11.728218 7.769562 10.240004 32 H 2.126537 4.861615 2.780732 3.325759 2.610900 33 H 2.658217 2.162146 4.899216 2.623864 3.910848 34 H 4.553355 6.812260 2.144222 5.569103 3.100297 35 H 2.865759 4.796443 2.139209 4.193965 2.625156 36 H 7.689171 5.953055 9.470429 6.191594 7.865225 37 H 4.855771 3.325597 7.531422 4.095750 6.334531 38 H 6.066428 4.978930 8.649281 5.569157 7.639170 39 H 5.297035 3.600456 8.031329 4.048140 6.589126 40 H 5.295608 2.679785 7.395763 3.798872 5.773776 41 H 5.990382 3.289684 8.445542 4.495019 6.852270 42 H 7.877544 6.317432 10.240519 6.435561 8.685251 43 H 5.361007 3.724378 7.424178 3.826885 5.787594 44 H 7.575488 5.151420 9.673963 5.994931 8.018702 45 H 9.046170 6.845270 11.408706 7.475529 9.767041 46 H 8.062513 5.619867 10.557648 6.515960 8.931533 47 H 9.800405 8.127323 12.354415 8.430261 10.842403 6 7 8 9 10 6 O 0.000000 7 O 4.683979 0.000000 8 O 2.461768 4.189683 0.000000 9 O 6.854430 4.182006 5.415024 0.000000 10 O 7.465065 4.570495 6.780640 2.461039 0.000000 11 O 4.876109 8.233316 7.315240 10.659455 10.279797 12 O 2.757993 6.058601 5.085286 9.095305 9.220069 13 O 4.452280 2.651762 2.722908 2.955846 4.588911 14 O 2.616123 4.974610 2.658953 5.343729 6.002554 15 O 7.005386 2.814156 6.083913 2.658702 2.628962 16 O 7.164969 9.591353 7.781744 12.735742 13.800805 17 N 3.657748 5.705790 3.293619 8.228091 9.541603 18 N 4.453854 7.724988 6.397992 10.990886 11.352152 19 N 3.113716 6.285038 4.310893 9.271145 10.084977 20 N 5.196354 7.591508 5.512390 10.494276 11.665666 21 N 6.349807 9.303188 7.884949 12.704611 13.265486 22 C 1.451786 5.950102 3.697272 7.917745 8.308417 23 C 3.987608 7.419504 6.269279 10.513485 10.632611 24 C 2.428877 6.200128 4.885493 8.666271 8.699692 25 C 3.799935 7.733007 6.204300 10.046883 9.984755 26 C 4.273913 8.312359 6.592431 10.950408 11.080282 27 C 3.918002 6.501169 4.322943 9.349390 10.453766 28 C 4.133771 7.301815 5.647222 10.499293 11.140540 29 C 5.955449 8.538752 6.690405 11.673079 12.674530 30 C 5.436952 8.350353 6.697641 11.622128 12.365198 31 C 5.839279 8.941822 7.696321 12.333159 12.687099 32 H 5.638743 0.990577 4.993069 3.840971 4.095813 33 H 3.302788 3.777042 0.991218 4.598828 6.181789 34 H 7.971437 4.763603 7.454454 3.279094 0.972751 35 H 6.282028 3.884125 4.615287 0.983133 3.310018 36 H 4.965584 8.053873 7.330526 10.236228 9.699656 37 H 2.903687 5.305223 2.348587 7.511197 8.830274 38 H 4.570707 6.273430 3.796465 8.556185 10.064204 39 H 2.234669 5.440370 3.690576 8.434628 9.133822 40 H 2.091074 6.232194 3.913341 7.649114 7.960189 41 H 2.044101 6.721626 3.945189 8.655464 9.241527 42 H 4.814890 7.769171 7.128466 11.035197 10.946416 43 H 2.741421 5.726507 5.068914 8.153709 7.927552 44 H 4.045079 8.219775 6.281162 10.113698 10.114250 45 H 5.360206 9.311833 7.681045 11.986228 12.021590 46 H 4.138828 8.488303 6.245152 10.948169 11.306426 47 H 6.541592 9.613207 8.557153 13.037668 13.225949 11 12 13 14 15 11 O 0.000000 12 O 3.085195 0.000000 13 O 8.904228 6.788888 0.000000 14 O 6.190578 5.074687 3.804759 0.000000 15 O 10.378412 8.629066 3.567037 6.340019 0.000000 16 O 8.884913 6.445955 9.793856 9.553635 12.310693 17 N 7.659835 4.776975 5.275228 5.541317 8.202396 18 N 4.358225 2.342408 8.395527 6.973356 10.466332 19 N 5.689404 2.850579 6.456016 5.628303 9.006132 20 N 7.956381 5.187093 7.543674 7.451604 10.244999 21 N 6.409472 4.566716 9.936841 8.904373 12.109795 22 C 3.750668 2.432589 5.752329 3.028115 8.166250 23 C 2.930614 1.428402 8.149518 6.296424 10.030648 24 C 2.460818 1.435452 6.609833 4.176839 8.512087 25 C 1.419505 2.385873 8.076998 5.264124 9.982088 26 C 2.368569 2.359987 8.691699 6.207545 10.786110 27 C 7.071922 4.212166 6.418328 6.186929 9.157901 28 C 5.400872 2.863141 7.737977 6.702701 10.074380 29 C 7.827794 5.285397 8.746158 8.375793 11.278019 30 C 6.523467 4.184675 8.783623 7.976981 11.143521 31 C 5.191193 3.665210 9.698535 8.356527 11.713347 32 H 9.075920 7.003145 3.003276 5.684132 1.975501 33 H 8.114632 5.879281 1.863248 3.052756 5.373083 34 H 10.507632 9.501412 5.247706 6.707909 2.678359 35 H 10.389601 8.637109 2.151058 4.896790 2.987426 36 H 0.970210 3.572636 8.716138 5.906192 10.002545 37 H 7.270616 4.543542 4.594436 4.568200 7.703082 38 H 8.636599 5.775348 5.625246 6.220457 8.627771 39 H 5.209272 2.254873 5.705076 4.814622 8.143069 40 H 3.974017 3.378603 5.794183 2.473277 8.156180 41 H 4.120364 2.765005 6.328201 3.677382 9.010310 42 H 2.836331 2.069980 8.791287 7.044048 10.341928 43 H 2.572778 2.052065 6.368659 4.050311 7.871752 44 H 2.087657 3.301333 8.251654 5.057526 10.324255 45 H 2.501173 3.297500 9.771003 7.212671 11.776214 46 H 3.313412 2.816486 8.571232 6.052893 10.977422 47 H 5.021881 4.110405 10.500998 8.986116 12.347290 16 17 18 19 20 16 O 0.000000 17 N 4.614485 0.000000 18 N 4.600824 4.799308 0.000000 19 N 4.085369 2.327987 2.488208 0.000000 20 N 2.299120 2.318430 4.092066 2.392005 0.000000 21 N 3.062333 5.452180 2.254347 3.577210 3.765787 22 C 7.456244 4.642701 4.153407 3.516889 5.748944 23 C 6.021081 5.436937 1.453263 3.183707 5.247297 24 C 7.549050 5.390832 3.508607 3.751372 6.132885 25 C 7.961645 6.500064 3.685333 4.613417 6.872400 26 C 6.742159 6.111603 2.522388 3.963009 5.982371 27 C 3.477184 1.377769 3.666462 1.394125 1.295920 28 C 3.597817 3.561982 1.374927 1.376865 2.732652 29 C 1.219486 3.636553 3.609476 2.866758 1.416107 30 C 2.384947 4.093653 2.216035 2.424992 2.421711 31 C 4.271224 5.737999 1.396586 3.550046 4.496197 32 H 10.459360 6.580856 8.679157 7.255553 8.475566 33 H 8.437741 3.845034 7.242602 5.119045 6.145902 34 H 14.178888 10.050514 11.638075 10.496721 12.103870 35 H 11.933252 7.385438 10.418467 8.567240 9.673680 36 H 9.673068 8.067690 5.172385 6.258308 8.593553 37 H 5.464462 1.013027 4.984363 2.536725 3.179608 38 H 4.622141 1.011633 5.630829 3.207198 2.430510 39 H 5.058367 2.524925 2.781090 1.013495 3.272281 40 H 8.479824 5.468864 5.181192 4.570912 6.730757 41 H 6.816262 4.351169 3.857659 3.151279 5.200572 42 H 6.598860 6.317687 2.064901 4.082719 6.037887 43 H 8.410010 5.987775 4.334021 4.539964 6.927699 44 H 8.517161 6.872215 4.517806 5.173055 7.357676 45 H 7.167764 7.081334 3.039266 4.868956 6.714259 46 H 6.239813 5.614729 2.634976 3.595826 5.431496 47 H 5.191881 6.779002 2.160042 4.542556 5.575074 21 22 23 24 25 21 N 0.000000 22 C 6.193912 0.000000 23 C 3.636133 3.389435 0.000000 24 C 5.738813 1.525306 2.355774 0.000000 25 C 5.786981 2.542385 2.382644 1.547528 0.000000 26 C 4.406351 3.206384 1.536753 2.382455 1.527697 27 C 4.087483 4.576421 4.549437 5.050665 5.952373 28 C 2.260243 4.177914 2.561567 3.991019 4.489952 29 C 2.591957 6.261185 4.975844 6.369537 6.866932 30 C 1.384265 5.504191 3.641224 5.334157 5.677048 31 C 1.303956 5.499489 2.530255 4.801545 4.712674 32 H 10.229985 6.884442 8.361432 7.118741 8.638523 33 H 8.690737 4.582897 7.119614 5.698991 7.071630 34 H 13.550067 8.802721 10.897468 9.046435 10.324866 35 H 12.049788 7.418726 10.035904 8.266717 9.670880 36 H 7.292519 3.874729 3.724423 2.688451 1.961233 37 H 5.976689 3.955943 5.368645 4.903321 6.067140 38 H 5.995661 5.554748 6.371715 6.376171 7.447577 39 H 4.321923 2.818192 3.026223 3.052670 4.170670 40 H 7.230887 1.093526 4.298443 2.171934 2.888340 41 H 5.686020 1.093518 3.353204 2.176539 2.737291 42 H 3.946906 4.244814 1.096038 2.962788 2.836712 43 H 6.584069 2.155369 3.115426 1.096777 2.199658 44 H 6.512116 2.618329 3.353712 2.209063 1.099956 45 H 4.572770 4.248940 2.205475 3.345551 2.181917 46 H 4.255028 3.089900 2.168807 2.798776 2.177806 47 H 2.130364 6.051085 2.801475 5.149911 4.812429 26 27 28 29 30 26 C 0.000000 27 C 5.282725 0.000000 28 C 3.465434 2.333654 0.000000 29 C 5.735581 2.377115 2.463707 0.000000 30 C 4.459490 2.721193 1.377997 1.470259 0.000000 31 C 3.348253 4.455441 2.193443 3.582082 2.135926 32 H 9.262966 7.421186 8.263520 9.436953 9.284564 33 H 7.515732 5.009463 6.467316 7.385140 7.478399 34 H 11.420832 10.906472 11.488424 13.059154 12.704841 35 H 10.478838 8.555280 9.837419 10.892447 10.917778 36 H 3.225181 7.620360 6.128614 8.577312 7.321207 37 H 5.888219 2.067314 3.895073 4.422195 4.668941 38 H 7.007630 1.995394 4.323178 3.845507 4.612276 39 H 3.845806 2.100019 2.075959 3.841870 3.308644 40 H 3.874240 5.547327 5.254796 7.294886 6.564995 41 H 2.957331 4.137892 3.751952 5.665016 4.967756 42 H 2.180748 5.413306 3.332354 5.634013 4.232705 43 H 3.295001 5.792449 4.845684 7.220661 6.197991 44 H 2.199363 6.423011 5.177678 7.433458 6.336855 45 H 1.091905 6.152864 4.152616 6.274873 4.925859 46 H 1.094675 4.783512 3.209274 5.250151 4.126715 47 H 3.460832 5.519986 3.222907 4.611114 3.193520 31 32 33 34 35 31 C 0.000000 32 H 9.875662 0.000000 33 H 8.532347 4.452036 0.000000 34 H 12.940497 4.182470 6.880390 0.000000 35 H 11.749598 3.703733 3.741816 4.111131 0.000000 36 H 6.089094 8.843208 8.067564 9.911885 10.042397 37 H 6.081726 6.199121 3.011977 9.392706 6.674474 38 H 6.447546 7.078981 4.202236 10.601919 7.661908 39 H 4.046845 6.424189 4.490538 9.533673 7.780823 40 H 6.499514 7.102344 4.720584 8.504073 7.217284 41 H 5.113769 7.678717 4.912501 9.776009 8.075165 42 H 2.705908 8.663905 7.925606 11.121536 10.624389 43 H 5.602530 6.578650 5.753813 8.208528 7.862909 44 H 5.519363 9.114638 7.162765 10.526874 9.737506 45 H 3.447348 10.250367 8.606869 12.330219 11.538158 46 H 3.450675 9.462905 7.211812 11.725249 10.401596 47 H 1.082578 10.529611 9.399093 13.434024 12.505262 36 37 38 39 40 36 H 0.000000 37 H 7.587442 0.000000 38 H 9.053556 1.707360 0.000000 39 H 5.658508 2.421270 3.521576 0.000000 40 H 3.871344 4.668779 6.324431 3.866719 0.000000 41 H 4.429605 3.734140 5.194658 2.744402 1.784613 42 H 3.636311 6.297870 7.256015 3.892926 5.072013 43 H 2.447553 5.454004 6.982943 3.708959 2.459938 44 H 2.339350 6.334246 7.770670 4.754778 2.607767 45 H 3.439416 6.916747 7.949150 4.850721 4.817542 46 H 4.077684 5.386409 6.436454 3.646878 3.773715 47 H 5.952202 7.074966 7.514418 4.928127 6.983237 41 42 43 44 45 41 H 0.000000 42 H 4.356877 0.000000 43 H 3.073434 3.434807 0.000000 44 H 2.679494 3.896608 2.798893 0.000000 45 H 3.976001 2.430067 4.130315 2.709818 0.000000 46 H 2.479813 3.054406 3.852312 2.444691 1.778712 47 H 5.732611 2.608986 5.873384 5.646128 3.243339 46 47 46 H 0.000000 47 H 3.783989 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.319911 -0.579365 -0.362590 2 15 0 1.219900 0.345503 1.384815 3 15 0 6.029517 -0.140141 -0.681128 4 8 0 2.000479 0.275390 -0.095570 5 8 0 4.530823 0.509843 -0.389972 6 8 0 -0.277916 0.594890 0.894846 7 8 0 3.134411 -1.048260 -1.861192 8 8 0 1.145426 -1.186019 1.823696 9 8 0 6.429375 -0.804577 0.702595 10 8 0 6.991097 1.123026 -0.720615 11 8 0 -2.672651 4.618864 -0.465048 12 8 0 -2.217034 1.585682 -0.797690 13 8 0 3.585166 -1.609168 0.691070 14 8 0 1.803071 1.347749 2.290123 15 8 0 5.947340 -0.978466 -1.906256 16 8 0 -5.954050 -3.634135 -0.215842 17 7 0 -1.541748 -2.837525 0.875248 18 7 0 -4.348303 0.620651 -0.912943 19 7 0 -2.822056 -1.035840 0.144312 20 7 0 -3.780689 -3.211911 0.403980 21 7 0 -6.137105 -0.728105 -1.164192 22 6 0 -1.037206 1.755928 1.322807 23 6 0 -3.613812 1.874104 -0.876149 24 6 0 -1.560510 2.496724 0.096458 25 6 0 -2.616820 3.560797 0.479605 26 6 0 -3.915194 2.768568 0.336581 27 6 0 -2.781952 -2.389285 0.476221 28 6 0 -4.008882 -0.613826 -0.411661 29 6 0 -5.034801 -2.836770 -0.136233 30 6 0 -5.106089 -1.432877 -0.567122 31 6 0 -5.663120 0.470876 -1.359345 32 1 0 4.021286 -1.242046 -2.257606 33 1 0 2.017927 -1.639377 1.698315 34 1 0 7.244689 1.348636 -1.632227 35 1 0 5.691565 -1.356081 1.046150 36 1 0 -1.842252 5.119013 -0.425073 37 1 0 -0.922197 -2.198181 1.358591 38 1 0 -1.576238 -3.772254 1.260596 39 1 0 -1.967358 -0.525374 -0.045655 40 1 0 -0.403511 2.406087 1.932333 41 1 0 -1.857085 1.370733 1.935346 42 1 0 -3.825151 2.404575 -1.811689 43 1 0 -0.719575 2.944243 -0.447118 44 1 0 -2.464736 3.943757 1.499466 45 1 0 -4.773710 3.424714 0.179486 46 1 0 -4.100326 2.148492 1.219499 47 1 0 -6.187931 1.298223 -1.819831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2208030 0.0577834 0.0506150 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4064.6709056301 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67162210 A.U. after 10 cycles Convg = 0.4430D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000204153 RMS 0.000037720 Step number 97 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.85D+00 RLast= 1.80D-02 DXMaxT set to 6.40D-01 Eigenvalues --- 0.00120 0.00310 0.00359 0.00378 0.00469 Eigenvalues --- 0.00504 0.00542 0.00678 0.00849 0.01010 Eigenvalues --- 0.01124 0.01377 0.01596 0.01730 0.02070 Eigenvalues --- 0.02211 0.02321 0.02400 0.02645 0.02924 Eigenvalues --- 0.03038 0.03160 0.03251 0.03550 0.03775 Eigenvalues --- 0.04098 0.04331 0.04561 0.05062 0.05210 Eigenvalues --- 0.05404 0.05597 0.05654 0.05880 0.06004 Eigenvalues --- 0.06355 0.06578 0.06638 0.07546 0.07789 Eigenvalues --- 0.08433 0.08665 0.10508 0.11841 0.12008 Eigenvalues --- 0.13802 0.14220 0.14258 0.14536 0.15129 Eigenvalues --- 0.15423 0.15526 0.15686 0.15925 0.16014 Eigenvalues --- 0.16075 0.16392 0.16601 0.16779 0.17138 Eigenvalues --- 0.17406 0.17865 0.18199 0.18596 0.19651 Eigenvalues --- 0.20367 0.21030 0.21165 0.21436 0.21991 Eigenvalues --- 0.22639 0.23115 0.23889 0.24289 0.24459 Eigenvalues --- 0.24855 0.24968 0.25049 0.25260 0.25876 Eigenvalues --- 0.26468 0.26929 0.27705 0.27810 0.28787 Eigenvalues --- 0.33051 0.33909 0.34068 0.34272 0.34325 Eigenvalues --- 0.34360 0.34406 0.34512 0.36810 0.37793 Eigenvalues --- 0.38456 0.40235 0.41140 0.42229 0.42848 Eigenvalues --- 0.44111 0.44928 0.45870 0.48840 0.50684 Eigenvalues --- 0.51086 0.51702 0.54293 0.55754 0.56307 Eigenvalues --- 0.58391 0.60719 0.61172 0.61517 0.62515 Eigenvalues --- 0.63991 0.65977 0.69888 0.71749 0.76327 Eigenvalues --- 0.77321 0.78539 0.80095 0.80735 0.88659 Eigenvalues --- 0.92589 0.95324 0.97116 0.98754 0.99821 Eigenvalues --- 1.00750 1.01876 1.04466 1.19712 1.64592 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.082 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.79815 -0.44583 -0.78916 0.35625 0.14769 DIIS coeff's: -0.13696 0.14268 0.04820 -0.13445 -0.21507 DIIS coeff's: 0.22849 Cosine: 0.636 > 0.500 Length: 1.213 GDIIS step was calculated using 11 of the last 71 vectors. Iteration 1 RMS(Cart)= 0.00767761 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01339 0.00001 -0.00033 0.00020 -0.00014 3.01325 R2 3.07824 -0.00020 0.00011 -0.00011 0.00001 3.07825 R3 2.98797 0.00007 0.00011 0.00004 0.00016 2.98812 R4 2.82895 0.00000 0.00001 -0.00002 -0.00001 2.82894 R5 3.16537 -0.00003 0.00013 -0.00012 0.00002 3.16538 R6 3.01512 0.00010 -0.00004 0.00009 0.00006 3.01517 R7 3.01393 0.00011 -0.00012 0.00016 0.00004 3.01398 R8 2.78000 -0.00001 -0.00006 0.00004 -0.00002 2.77997 R9 3.13566 -0.00006 0.00050 -0.00005 0.00045 3.13611 R10 2.99750 0.00003 -0.00013 0.00008 -0.00006 2.99744 R11 3.00091 -0.00012 -0.00008 -0.00007 -0.00015 3.00076 R12 2.80958 -0.00009 -0.00006 -0.00004 -0.00010 2.80948 R13 2.74348 0.00003 -0.00017 0.00008 -0.00009 2.74339 R14 1.87192 -0.00014 -0.00024 -0.00003 -0.00027 1.87165 R15 1.87313 -0.00003 -0.00009 0.00000 -0.00009 1.87304 R16 1.85785 -0.00001 0.00010 -0.00010 -0.00000 1.85785 R17 1.83823 -0.00003 0.00008 -0.00007 0.00001 1.83824 R18 2.68247 0.00000 -0.00007 -0.00002 -0.00009 2.68239 R19 1.83343 0.00000 -0.00001 0.00001 -0.00000 1.83343 R20 2.69929 0.00007 0.00005 0.00009 0.00014 2.69943 R21 2.71261 0.00005 -0.00019 0.00009 -0.00010 2.71251 R22 2.30449 -0.00004 -0.00006 -0.00000 -0.00006 2.30443 R23 2.60361 -0.00003 0.00004 0.00006 0.00010 2.60371 R24 1.91434 0.00000 -0.00009 0.00008 -0.00001 1.91433 R25 1.91171 -0.00000 -0.00007 0.00004 -0.00003 1.91168 R26 2.74627 0.00001 -0.00006 -0.00005 -0.00011 2.74616 R27 2.59824 0.00006 0.00009 0.00002 0.00011 2.59834 R28 2.63917 0.00000 0.00006 -0.00000 0.00006 2.63922 R29 2.63451 0.00008 -0.00034 0.00006 -0.00028 2.63424 R30 2.60190 0.00001 -0.00001 -0.00004 -0.00006 2.60184 R31 1.91523 -0.00001 -0.00003 0.00000 -0.00002 1.91520 R32 2.44893 -0.00004 0.00014 -0.00006 0.00008 2.44901 R33 2.67605 0.00009 0.00015 0.00006 0.00021 2.67627 R34 2.61588 -0.00001 0.00011 -0.00000 0.00011 2.61599 R35 2.46412 -0.00003 -0.00004 0.00001 -0.00003 2.46409 R36 2.88241 -0.00002 0.00006 0.00002 0.00008 2.88249 R37 2.06646 -0.00001 0.00000 -0.00002 -0.00002 2.06645 R38 2.06645 -0.00001 -0.00002 -0.00001 -0.00003 2.06642 R39 2.90404 0.00001 0.00008 -0.00005 0.00003 2.90407 R40 2.07121 -0.00000 0.00003 -0.00003 -0.00000 2.07121 R41 2.92440 -0.00001 0.00014 -0.00008 0.00006 2.92447 R42 2.07261 0.00000 0.00004 -0.00002 0.00002 2.07263 R43 2.88693 -0.00002 -0.00006 0.00010 0.00003 2.88696 R44 2.07862 -0.00000 0.00002 -0.00001 0.00001 2.07863 R45 2.06340 0.00000 -0.00001 0.00002 0.00001 2.06341 R46 2.06864 0.00001 0.00002 -0.00003 -0.00001 2.06862 R47 2.60404 0.00002 -0.00012 0.00001 -0.00010 2.60393 R48 2.77839 -0.00006 0.00022 -0.00014 0.00009 2.77848 R49 2.04578 -0.00001 0.00002 -0.00001 0.00001 2.04579 A1 1.83329 0.00000 0.00008 -0.00003 0.00005 1.83334 A2 1.79322 0.00004 -0.00018 -0.00003 -0.00021 1.79301 A3 1.97957 0.00003 0.00020 -0.00004 0.00017 1.97974 A4 1.84374 -0.00006 -0.00004 0.00004 -0.00001 1.84374 A5 1.91781 0.00001 -0.00004 0.00011 0.00007 1.91787 A6 2.07588 -0.00002 -0.00002 -0.00005 -0.00007 2.07581 A7 1.74427 -0.00002 -0.00018 0.00004 -0.00014 1.74413 A8 1.79750 0.00004 0.00020 -0.00004 0.00016 1.79766 A9 1.96889 -0.00001 0.00009 0.00007 0.00016 1.96905 A10 1.76273 0.00005 -0.00016 0.00000 -0.00016 1.76257 A11 2.04275 -0.00002 0.00003 -0.00009 -0.00006 2.04269 A12 2.09830 -0.00003 -0.00000 0.00002 0.00001 2.09832 A13 1.81182 0.00004 -0.00003 0.00010 0.00007 1.81189 A14 1.81284 0.00001 -0.00022 0.00011 -0.00011 1.81273 A15 1.89182 -0.00006 -0.00000 -0.00007 -0.00008 1.89174 A16 1.77445 -0.00002 -0.00006 -0.00022 -0.00028 1.77417 A17 2.09044 0.00002 0.00014 -0.00001 0.00013 2.09057 A18 2.05047 0.00003 0.00011 0.00012 0.00023 2.05070 A19 2.16038 0.00003 -0.00029 0.00001 -0.00028 2.16009 A20 1.99593 -0.00015 -0.00056 -0.00003 -0.00059 1.99534 A21 2.12404 -0.00001 0.00063 -0.00022 0.00042 2.12446 A22 1.90950 -0.00003 -0.00018 -0.00015 -0.00033 1.90917 A23 1.94259 -0.00003 -0.00008 -0.00001 -0.00008 1.94251 A24 1.92905 -0.00001 -0.00005 -0.00009 -0.00015 1.92890 A25 1.94512 0.00001 0.00001 0.00009 0.00010 1.94523 A26 1.89987 -0.00000 0.00006 -0.00009 -0.00002 1.89984 A27 1.93189 -0.00000 -0.00003 0.00005 0.00003 1.93192 A28 2.07530 -0.00003 0.00023 -0.00026 -0.00003 2.07527 A29 1.96085 0.00000 0.00007 -0.00004 0.00004 1.96089 A30 2.00672 -0.00001 0.00016 -0.00020 -0.00003 2.00670 A31 2.26582 0.00015 -0.00027 0.00004 -0.00021 2.26561 A32 2.18512 -0.00014 0.00003 -0.00013 -0.00008 2.18504 A33 1.82622 -0.00001 -0.00013 0.00006 -0.00006 1.82616 A34 2.00258 -0.00000 0.00022 0.00000 0.00023 2.00281 A35 2.10521 -0.00000 0.00048 -0.00003 0.00047 2.10568 A36 2.09077 -0.00000 0.00019 0.00011 0.00031 2.09108 A37 2.13604 -0.00002 -0.00014 0.00005 -0.00008 2.13596 A38 1.83585 -0.00000 -0.00003 0.00003 0.00000 1.83585 A39 1.90798 -0.00004 0.00011 0.00018 0.00029 1.90827 A40 1.91422 -0.00001 -0.00008 0.00011 0.00003 1.91425 A41 1.84995 0.00003 -0.00034 -0.00017 -0.00051 1.84945 A42 1.93714 -0.00002 0.00012 0.00005 0.00017 1.93731 A43 1.94359 0.00003 -0.00002 -0.00011 -0.00013 1.94346 A44 1.90889 0.00000 0.00019 -0.00006 0.00013 1.90902 A45 1.89806 0.00007 -0.00009 -0.00003 -0.00012 1.89794 A46 1.83999 -0.00001 -0.00012 0.00008 -0.00003 1.83996 A47 1.91045 -0.00003 -0.00007 0.00010 0.00003 1.91048 A48 2.00742 -0.00001 0.00024 0.00004 0.00028 2.00770 A49 1.87379 -0.00004 -0.00001 -0.00007 -0.00008 1.87372 A50 1.93272 0.00001 0.00003 -0.00012 -0.00009 1.93263 A51 1.92782 0.00003 -0.00026 0.00012 -0.00014 1.92768 A52 1.85296 -0.00002 0.00005 -0.00005 0.00001 1.85297 A53 1.87646 0.00001 0.00020 -0.00009 0.00011 1.87657 A54 1.94880 0.00003 0.00017 -0.00020 -0.00003 1.94877 A55 1.91090 -0.00004 0.00015 0.00003 0.00019 1.91109 A56 1.94497 -0.00001 -0.00033 0.00018 -0.00015 1.94482 A57 1.95476 -0.00001 0.00009 -0.00012 -0.00002 1.95474 A58 1.86587 -0.00003 0.00010 -0.00010 -0.00001 1.86586 A59 1.94223 0.00001 0.00012 -0.00010 0.00001 1.94224 A60 1.77253 0.00004 -0.00007 0.00015 0.00008 1.77260 A61 1.95473 -0.00001 -0.00015 0.00011 -0.00004 1.95470 A62 1.96585 -0.00000 -0.00009 0.00008 -0.00002 1.96583 A63 1.78139 -0.00001 -0.00007 0.00005 -0.00002 1.78137 A64 1.97189 -0.00000 -0.00004 0.00001 -0.00003 1.97186 A65 1.91767 0.00001 0.00014 -0.00010 0.00004 1.91772 A66 1.94989 -0.00002 -0.00013 0.00009 -0.00004 1.94985 A67 1.94118 0.00002 0.00008 -0.00003 0.00005 1.94122 A68 1.90018 -0.00001 0.00002 -0.00002 0.00000 1.90018 A69 1.99401 0.00002 0.00011 0.00007 0.00018 1.99418 A70 2.09827 -0.00003 -0.00013 -0.00002 -0.00014 2.09813 A71 2.19053 0.00001 0.00002 -0.00005 -0.00004 2.19049 A72 2.25907 0.00006 -0.00001 0.00003 0.00003 2.25910 A73 1.87127 -0.00003 0.00011 -0.00005 0.00005 1.87132 A74 2.15281 -0.00003 -0.00011 0.00002 -0.00009 2.15272 A75 2.11678 -0.00001 0.00006 -0.00005 0.00000 2.11679 A76 2.17567 0.00002 -0.00003 0.00006 0.00002 2.17569 A77 1.99072 -0.00000 -0.00003 -0.00000 -0.00002 1.99070 A78 1.91674 0.00002 -0.00003 0.00001 -0.00002 1.91673 A79 2.27663 -0.00006 0.00001 -0.00002 -0.00002 2.27662 A80 2.08964 0.00004 0.00002 0.00000 0.00003 2.08967 A81 1.97467 0.00002 0.00009 -0.00006 0.00003 1.97470 A82 2.10644 -0.00001 0.00001 -0.00001 0.00001 2.10645 A83 2.20205 -0.00001 -0.00010 0.00006 -0.00003 2.20202 D1 -1.80849 -0.00006 -0.00231 0.00023 -0.00207 -1.81057 D2 2.54958 -0.00000 -0.00222 0.00021 -0.00201 2.54757 D3 0.28609 -0.00003 -0.00219 0.00032 -0.00187 0.28422 D4 -3.12520 0.00000 -0.00106 0.00000 -0.00106 -3.12626 D5 -1.23667 0.00002 -0.00125 -0.00003 -0.00128 -1.23795 D6 1.02286 -0.00004 -0.00133 0.00000 -0.00133 1.02154 D7 2.71996 0.00002 0.00262 0.00123 0.00385 2.72381 D8 0.80270 0.00002 0.00262 0.00126 0.00387 0.80657 D9 -1.36048 0.00008 0.00272 0.00112 0.00384 -1.35663 D10 -2.62817 -0.00002 0.00077 -0.00006 0.00071 -2.62747 D11 -0.81586 0.00003 0.00059 -0.00005 0.00054 -0.81532 D12 1.47233 0.00001 0.00080 -0.00001 0.00079 1.47312 D13 -2.13343 0.00002 0.00104 0.00069 0.00174 -2.13169 D14 2.30919 -0.00002 0.00092 0.00072 0.00164 2.31083 D15 -0.00247 -0.00001 0.00104 0.00076 0.00180 -0.00067 D16 0.81481 -0.00001 -0.00032 -0.00002 -0.00034 0.81447 D17 2.61283 -0.00001 -0.00050 0.00001 -0.00049 2.61234 D18 -1.39302 -0.00002 -0.00062 -0.00010 -0.00071 -1.39373 D19 -1.33600 -0.00000 -0.00112 -0.00061 -0.00173 -1.33773 D20 3.09759 0.00001 -0.00098 -0.00044 -0.00142 3.09617 D21 0.90433 0.00001 -0.00098 -0.00061 -0.00159 0.90275 D22 0.84577 -0.00001 0.00169 0.00073 0.00243 0.84820 D23 2.72419 0.00000 0.00143 0.00081 0.00224 2.72643 D24 -1.26599 0.00003 0.00164 0.00076 0.00240 -1.26360 D25 -1.81834 0.00005 -0.00081 0.00200 0.00119 -1.81715 D26 2.58722 0.00001 -0.00069 0.00193 0.00124 2.58846 D27 0.27005 -0.00001 -0.00091 0.00206 0.00114 0.27119 D28 2.19774 -0.00011 -0.00449 -0.00241 -0.00689 2.19085 D29 0.07013 -0.00005 -0.00465 -0.00265 -0.00730 0.06283 D30 -1.98877 -0.00007 -0.00465 -0.00254 -0.00718 -1.99595 D31 -1.17213 0.00002 -0.00042 0.00019 -0.00023 -1.17236 D32 -3.09907 -0.00001 -0.00043 0.00013 -0.00031 -3.09938 D33 1.03087 0.00000 -0.00046 0.00017 -0.00029 1.03058 D34 -2.44726 -0.00003 -0.00076 0.00029 -0.00047 -2.44773 D35 -0.28579 -0.00000 -0.00059 0.00038 -0.00022 -0.28601 D36 1.79371 -0.00001 -0.00066 0.00033 -0.00032 1.79338 D37 1.98684 0.00006 0.00056 -0.00037 0.00019 1.98703 D38 -0.12877 0.00001 0.00047 -0.00018 0.00029 -0.12847 D39 -2.21226 0.00003 0.00072 -0.00032 0.00040 -2.21186 D40 0.55103 0.00001 -0.00088 0.00023 -0.00065 0.55038 D41 -2.61842 0.00001 -0.00089 0.00011 -0.00077 -2.61919 D42 2.96765 -0.00004 -0.00019 -0.00047 -0.00067 2.96698 D43 -0.20180 -0.00004 -0.00020 -0.00059 -0.00080 -0.20259 D44 0.46951 0.00004 0.00284 0.00022 0.00306 0.47257 D45 -1.58872 -0.00000 0.00291 0.00010 0.00301 -1.58571 D46 2.53499 0.00002 0.00271 0.00028 0.00299 2.53798 D47 -2.80835 0.00002 -0.00082 -0.00005 -0.00086 -2.80921 D48 1.41661 -0.00002 -0.00076 -0.00016 -0.00092 1.41569 D49 -0.74287 0.00001 -0.00095 0.00002 -0.00093 -0.74380 D50 -0.12848 -0.00002 -0.00389 0.00008 -0.00381 -0.13229 D51 3.02209 -0.00002 -0.00275 -0.00015 -0.00290 3.01920 D52 3.12809 0.00001 -0.00081 0.00031 -0.00050 3.12760 D53 -0.00452 0.00000 0.00034 0.00008 0.00042 -0.00410 D54 -3.02687 -0.00000 0.00271 -0.00002 0.00269 -3.02418 D55 0.12092 0.00000 0.00285 0.00011 0.00296 0.12388 D56 0.00668 0.00000 -0.00021 -0.00023 -0.00043 0.00625 D57 -3.12871 0.00000 -0.00007 -0.00010 -0.00016 -3.12888 D58 3.00792 -0.00002 0.00024 0.00001 0.00025 3.00817 D59 -0.10410 -0.00001 0.00025 0.00013 0.00039 -0.10372 D60 0.29762 -0.00000 -0.00204 -0.00021 -0.00225 0.29537 D61 -2.81440 0.00001 -0.00203 -0.00009 -0.00212 -2.81651 D62 -3.07126 0.00001 0.00058 -0.00007 0.00051 -3.07075 D63 0.06007 0.00001 -0.00073 0.00020 -0.00053 0.05954 D64 -0.35711 -0.00001 0.00292 0.00011 0.00303 -0.35408 D65 2.77421 -0.00000 0.00161 0.00038 0.00199 2.77620 D66 -3.01943 0.00000 0.00021 -0.00013 0.00008 -3.01935 D67 0.09095 -0.00000 0.00020 -0.00026 -0.00005 0.09090 D68 3.11899 0.00000 -0.00039 0.00025 -0.00015 3.11885 D69 -0.02783 0.00001 -0.00022 0.00005 -0.00016 -0.02799 D70 0.00272 0.00000 0.00024 -0.00022 0.00002 0.00274 D71 -3.11880 0.00000 0.00018 0.00007 0.00025 -3.11855 D72 -0.00584 -0.00000 -0.00002 0.00027 0.00026 -0.00558 D73 3.12915 -0.00001 -0.00017 0.00013 -0.00003 3.12912 D74 0.87375 0.00004 -0.00136 -0.00064 -0.00201 0.87174 D75 2.93142 0.00005 -0.00136 -0.00075 -0.00210 2.92931 D76 -1.18938 0.00004 -0.00155 -0.00063 -0.00218 -1.19156 D77 2.98750 -0.00001 -0.00131 -0.00036 -0.00168 2.98582 D78 -1.23802 0.00001 -0.00131 -0.00047 -0.00177 -1.23979 D79 0.92437 -0.00001 -0.00150 -0.00035 -0.00185 0.92252 D80 -1.16451 0.00000 -0.00100 -0.00048 -0.00148 -1.16600 D81 0.89316 0.00002 -0.00100 -0.00059 -0.00158 0.89158 D82 3.05554 0.00000 -0.00119 -0.00047 -0.00165 3.05389 D83 0.58275 -0.00001 0.00050 -0.00046 0.00004 0.58278 D84 2.67912 -0.00003 0.00028 -0.00032 -0.00004 2.67909 D85 -1.47832 -0.00003 0.00038 -0.00040 -0.00003 -1.47835 D86 2.67337 0.00007 0.00044 -0.00041 0.00003 2.67340 D87 -1.51344 0.00005 0.00023 -0.00027 -0.00004 -1.51348 D88 0.61231 0.00005 0.00032 -0.00036 -0.00003 0.61227 D89 -1.48188 0.00002 0.00063 -0.00057 0.00006 -1.48181 D90 0.61450 -0.00000 0.00041 -0.00042 -0.00001 0.61449 D91 2.74024 -0.00000 0.00051 -0.00051 -0.00000 2.74024 D92 -1.49915 0.00001 -0.00024 -0.00002 -0.00026 -1.49941 D93 0.48618 -0.00000 -0.00013 -0.00011 -0.00023 0.48595 D94 2.58786 0.00002 -0.00035 0.00012 -0.00023 2.58763 D95 2.68196 -0.00003 -0.00005 -0.00002 -0.00007 2.68189 D96 -1.61589 -0.00005 0.00006 -0.00011 -0.00005 -1.61594 D97 0.48578 -0.00003 -0.00017 0.00012 -0.00005 0.48574 D98 0.53890 0.00000 -0.00014 -0.00006 -0.00019 0.53871 D99 2.52423 -0.00002 -0.00003 -0.00014 -0.00017 2.52407 D100 -1.65728 0.00000 -0.00025 0.00009 -0.00016 -1.65744 D101 1.41585 -0.00001 -0.00008 0.00020 0.00012 1.41596 D102 -0.69585 0.00001 0.00008 0.00011 0.00018 -0.69567 D103 -2.82312 0.00001 0.00008 0.00009 0.00018 -2.82294 D104 -0.63495 -0.00001 -0.00019 0.00030 0.00011 -0.63485 D105 -2.74666 0.00001 -0.00003 0.00021 0.00018 -2.74648 D106 1.40927 0.00002 -0.00003 0.00020 0.00017 1.40943 D107 -2.72879 -0.00002 0.00008 0.00004 0.00012 -2.72867 D108 1.44270 -0.00001 0.00023 -0.00005 0.00019 1.44288 D109 -0.68457 0.00000 0.00024 -0.00006 0.00018 -0.68439 D110 0.00131 -0.00000 -0.00037 0.00008 -0.00029 0.00102 D111 3.12532 -0.00000 -0.00032 -0.00017 -0.00049 3.12483 D112 -3.13198 -0.00001 0.00069 -0.00014 0.00056 -3.13143 D113 -0.00798 -0.00001 0.00074 -0.00038 0.00036 -0.00762 D114 -0.03853 0.00000 0.00002 -0.00026 -0.00025 -0.03878 D115 3.12480 0.00000 -0.00004 0.00004 -0.00000 3.12480 D116 3.10849 -0.00000 -0.00017 -0.00006 -0.00023 3.10826 D117 -0.01136 -0.00000 -0.00023 0.00025 0.00002 -0.01134 Item Value Threshold Converged? Maximum Force 0.000204 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.037611 0.010000 NO RMS Displacement 0.007685 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883967 0.000000 3 P 2.763073 5.257308 0.000000 4 O 1.594546 1.675049 4.092436 0.000000 5 O 1.628938 3.761191 1.659558 2.558175 0.000000 6 O 3.987582 1.595561 6.542775 2.504696 4.978569 7 O 1.581247 4.017154 3.256008 2.480780 2.557821 8 O 3.142267 1.594927 5.587418 2.559570 4.386966 9 O 3.295401 5.378154 1.586177 4.628028 2.554820 10 O 4.062189 6.194048 1.587933 5.100668 2.557026 11 O 7.928130 6.066889 9.913373 6.385731 8.285598 12 O 5.951430 4.252283 8.414207 4.462557 6.833257 13 O 1.497009 3.145322 3.163537 2.584954 2.559963 14 O 3.612930 1.471099 5.377829 2.623199 3.916959 15 O 3.071898 5.909229 1.486714 4.519191 2.553652 16 O 9.756983 8.358208 12.481598 8.856762 11.266851 17 N 5.498255 4.245068 8.183560 4.811365 7.046082 18 N 7.770013 6.027731 10.395024 6.400488 8.882518 19 N 6.172154 4.446985 8.926846 4.996175 7.524903 20 N 7.605264 6.214681 10.330170 6.764088 9.135249 21 N 9.481033 7.858161 12.176837 8.258791 10.754782 22 C 5.222119 2.662563 7.586129 3.664094 5.957393 23 C 7.363166 5.548322 9.841388 5.880428 8.260552 24 C 5.782029 3.741646 8.066326 4.196393 6.419073 25 C 7.282630 5.085948 9.472031 5.692179 7.815370 26 C 7.996790 5.773241 10.404664 6.428440 8.766380 27 C 6.413649 4.931163 9.161069 5.498756 7.908416 28 C 7.319597 5.609886 10.042337 6.074291 8.603063 29 C 8.649090 7.180169 11.391849 7.685591 10.128852 30 C 8.461893 6.853770 11.199595 7.315437 9.821813 31 C 9.087299 7.408862 11.713730 7.759240 10.226338 32 H 2.126281 4.860868 2.782048 3.326010 2.612215 33 H 2.657659 2.162075 4.898662 2.623880 3.911706 34 H 4.552264 6.813499 2.144223 5.568624 3.099829 35 H 2.867519 4.796566 2.139079 4.194848 2.626257 36 H 7.685085 5.950604 9.464384 6.188126 7.858736 37 H 4.854460 3.326455 7.530801 4.094082 6.334470 38 H 6.064986 4.979783 8.648358 5.567351 7.638839 39 H 5.289140 3.597780 8.022773 4.040343 6.580791 40 H 5.297015 2.680050 7.398847 3.800454 5.777161 41 H 5.990802 3.292416 8.447436 4.495095 6.854278 42 H 7.866055 6.313770 10.225333 6.425289 8.670306 43 H 5.355682 3.720657 7.416535 3.821989 5.779327 44 H 7.574570 5.151859 9.674173 5.993924 8.018640 45 H 9.039816 6.844501 11.401504 7.469623 9.759854 46 H 8.058308 5.620644 10.554061 6.511768 8.927972 47 H 9.787978 8.124977 12.338518 8.419469 10.827432 6 7 8 9 10 6 O 0.000000 7 O 4.682597 0.000000 8 O 2.461645 4.187924 0.000000 9 O 6.854284 4.184218 5.415584 0.000000 10 O 7.466172 4.569807 6.782052 2.460678 0.000000 11 O 4.876445 8.227888 7.314975 10.651453 10.271060 12 O 2.757125 6.046846 5.085240 9.085731 9.206910 13 O 4.451968 2.651772 2.722683 2.956408 4.588527 14 O 2.616090 4.974748 2.658972 5.343287 6.006412 15 O 7.004204 2.813925 6.080888 2.658728 2.629027 16 O 7.162190 9.574884 7.785539 12.733434 13.790931 17 N 3.655379 5.697151 3.296957 8.229595 9.539247 18 N 4.452063 7.708220 6.399823 10.982378 11.337824 19 N 3.111246 6.271805 4.313669 9.267538 10.076937 20 N 5.193543 7.577976 5.516110 10.493692 11.659146 21 N 6.347550 9.284746 7.887703 12.697304 13.250771 22 C 1.451738 5.948290 3.697926 7.917240 8.309675 23 C 3.986475 7.406137 6.270236 10.504574 10.619287 24 C 2.429120 6.194685 4.885336 8.660036 8.692996 25 C 3.799872 7.727924 6.204829 10.042363 9.980342 26 C 4.272981 8.303105 6.594024 10.945777 11.073666 27 C 3.915199 6.488868 4.326325 9.348399 10.447908 28 C 4.131418 7.286143 5.649762 10.493541 11.129192 29 C 5.952726 8.522836 6.694022 11.670370 12.664975 30 C 5.434400 8.333397 6.700644 11.616842 12.353218 31 C 5.837414 8.923581 7.698469 12.324170 12.671159 32 H 5.637613 0.990437 4.990251 3.843309 4.096381 33 H 3.302509 3.775058 0.991171 4.599710 6.182952 34 H 7.971880 4.761832 7.454885 3.279106 0.972757 35 H 6.282453 3.887110 4.616131 0.983131 3.310036 36 H 4.966523 8.051433 7.329728 10.228202 9.692213 37 H 2.901070 5.299464 2.352473 7.514281 8.830810 38 H 4.568167 6.266515 3.800102 8.560437 10.064243 39 H 2.231631 5.428597 3.691550 8.429457 9.125131 40 H 2.091045 6.233566 3.912305 7.649842 7.965510 41 H 2.043671 6.719245 3.948417 8.658132 9.245166 42 H 4.814051 7.754539 7.128788 11.023186 10.928757 43 H 2.742921 5.723262 5.067750 8.144858 7.918407 44 H 4.045078 8.217783 6.281971 10.112905 10.115802 45 H 5.359328 9.301992 7.682706 11.981101 12.014121 46 H 4.137590 8.479839 6.247804 10.946911 11.303791 47 H 6.540055 9.594453 8.559012 13.027134 13.208133 11 12 13 14 15 11 O 0.000000 12 O 3.085300 0.000000 13 O 8.900034 6.782855 0.000000 14 O 6.186509 5.070209 3.804050 0.000000 15 O 10.372425 8.616794 3.563421 6.340401 0.000000 16 O 8.883977 6.446430 9.792114 9.555730 12.294884 17 N 7.659547 4.777612 5.276050 5.543097 8.194532 18 N 4.358260 2.342323 8.389934 6.972342 10.449978 19 N 5.689145 2.851015 6.453298 5.628906 8.994113 20 N 7.955632 5.187650 7.542983 7.453688 10.232563 21 N 6.408966 4.566944 9.932091 8.904599 12.091633 22 C 3.750642 2.432458 5.751978 3.028558 8.165308 23 C 2.930661 1.428476 8.144014 6.293929 10.017227 24 C 2.460791 1.435399 6.606182 4.173013 8.506308 25 C 1.419459 2.385867 8.074460 5.262684 9.977645 26 C 2.368542 2.360032 8.688838 6.207761 10.777956 27 C 7.071313 4.212618 6.417349 6.188444 9.146791 28 C 5.400470 2.863473 7.734010 6.702752 10.059628 29 C 7.827005 5.285900 8.744143 8.377538 11.262993 30 C 6.522810 4.185016 8.779997 7.977683 11.127338 31 C 5.191078 3.665272 9.692797 8.355847 11.695175 32 H 9.071457 6.991485 3.001432 5.684959 1.976010 33 H 8.113177 5.877333 1.862949 3.052961 5.369320 34 H 10.498381 9.486462 5.246509 6.711673 2.678750 35 H 10.383561 8.629983 2.152368 4.896189 2.986452 36 H 0.970208 3.572873 8.712243 5.900914 9.999161 37 H 7.269787 4.543512 4.596557 4.570444 7.698228 38 H 8.635868 5.775893 5.628102 6.222932 8.621612 39 H 5.208993 2.255270 5.701219 4.812692 8.131942 40 H 3.974680 3.378459 5.794191 2.473565 8.158742 41 H 4.119616 2.765425 6.330118 3.681912 9.009869 42 H 2.836289 2.070065 8.784228 7.039684 10.326096 43 H 2.572566 2.052112 6.363950 4.042994 7.866551 44 H 2.087632 3.301255 8.251227 5.058511 10.324039 45 H 2.501060 3.297538 9.767936 7.212943 11.767427 46 H 3.313372 2.816563 8.570228 6.055956 10.971080 47 H 5.022122 4.110368 10.494472 8.984956 12.328100 16 17 18 19 20 16 O 0.000000 17 N 4.614537 0.000000 18 N 4.600894 4.799421 0.000000 19 N 4.085218 2.328039 2.488250 0.000000 20 N 2.299195 2.318416 4.092207 2.391888 0.000000 21 N 3.062404 5.452310 2.254379 3.577151 3.765958 22 C 7.454972 4.641480 4.153582 3.516244 5.747546 23 C 6.020868 5.437042 1.453207 3.183695 5.247203 24 C 7.548590 5.390736 3.508663 3.751311 6.132489 25 C 7.959985 6.499064 3.685418 4.612706 6.870876 26 C 6.740074 6.110364 2.522576 3.962062 5.980495 27 C 3.477246 1.377822 3.666496 1.393977 1.295962 28 C 3.597794 3.562112 1.374984 1.376835 2.732729 29 C 1.219453 3.636641 3.609575 2.866638 1.416220 30 C 2.384972 4.093742 2.216081 2.424857 2.421828 31 C 4.271273 5.738121 1.396616 3.550038 4.496344 32 H 10.440593 6.570673 8.661624 7.241512 8.460183 33 H 8.440491 3.847960 7.242357 5.120274 6.148807 34 H 14.164616 10.045536 11.620452 10.485824 12.093733 35 H 11.933531 7.388406 10.412791 8.565702 9.675189 36 H 9.672395 8.067664 5.172489 6.258259 8.593064 37 H 5.464659 1.013022 4.984321 2.536705 3.179720 38 H 4.622290 1.011617 5.630915 3.207153 2.430540 39 H 5.058677 2.525150 2.781045 1.013482 3.272557 40 H 8.478459 5.466874 5.181798 4.570125 6.729008 41 H 6.815093 4.350203 3.858667 3.151251 5.199302 42 H 6.599593 6.318485 2.064795 4.083186 6.038686 43 H 8.410369 5.988666 4.333978 4.540506 6.928232 44 H 8.514535 6.870338 4.517922 5.171847 7.355171 45 H 7.165433 7.080069 3.039476 4.868031 6.712280 46 H 6.236606 5.612631 2.635310 3.594305 5.428495 47 H 5.191926 6.779128 2.160078 4.542581 5.575224 21 22 23 24 25 21 N 0.000000 22 C 6.193448 0.000000 23 C 3.635952 3.389499 0.000000 24 C 5.738597 1.525347 2.355815 0.000000 25 C 5.786146 2.542423 2.382649 1.547561 0.000000 26 C 4.405203 3.206533 1.536769 2.382568 1.527714 27 C 4.087561 4.575099 4.549322 5.050308 5.951073 28 C 2.260232 4.177327 2.561441 3.990831 4.489126 29 C 2.592041 6.260013 4.975683 6.369156 6.865443 30 C 1.384322 5.503341 3.641017 5.333821 5.675859 31 C 1.303942 5.499504 2.530178 4.801531 4.712497 32 H 10.209947 6.883347 8.347916 7.113978 8.634360 33 H 8.691616 4.583314 7.118693 5.697710 7.071321 34 H 13.531181 8.803419 10.881715 9.039066 10.319687 35 H 12.045545 7.418833 10.029623 8.262093 9.667785 36 H 7.292191 3.874707 3.724564 2.688500 1.961174 37 H 5.976777 3.954434 5.368351 4.902696 6.065839 38 H 5.995823 5.553000 6.371646 6.375734 7.446003 39 H 4.322139 2.816727 3.026210 3.052290 4.169725 40 H 7.230793 1.093517 4.298970 2.172083 2.889352 41 H 5.685975 1.093504 3.353597 2.176471 2.736533 42 H 3.947288 4.244782 1.096036 2.962698 2.836618 43 H 6.584151 2.155552 3.115399 1.096789 2.199592 44 H 6.510892 2.618300 3.353695 2.209070 1.099962 45 H 4.571460 4.249088 2.205470 3.345609 2.181909 46 H 4.253372 3.090215 2.168849 2.799014 2.177851 47 H 2.130339 6.051469 2.801530 5.150075 4.812827 26 27 28 29 30 26 C 0.000000 27 C 5.281146 0.000000 28 C 3.464291 2.333676 0.000000 29 C 5.733668 2.377197 2.463721 0.000000 30 C 4.457897 2.721227 1.377943 1.470306 0.000000 31 C 3.348013 4.455490 2.193458 3.582154 2.135961 32 H 9.254103 7.407496 8.246878 9.419109 9.266095 33 H 7.516190 5.011856 6.468103 7.387571 7.479778 34 H 11.412343 10.897517 11.473760 13.045567 12.688978 35 H 10.476041 8.556201 9.834191 10.892228 10.915201 36 H 3.225156 7.619996 6.128411 8.576781 7.320773 37 H 5.886930 2.067339 3.895065 4.422370 4.668994 38 H 7.005830 1.995455 4.323258 3.845652 4.612384 39 H 3.844715 2.100145 2.076102 3.842192 3.308858 40 H 3.875418 5.545600 5.254352 7.293621 6.564290 41 H 2.957133 4.136850 3.751890 5.664009 4.967241 42 H 2.180696 5.413932 3.332806 5.634749 4.233258 43 H 3.295002 5.792975 4.845953 7.221072 6.198210 44 H 2.199368 6.420879 5.176424 7.431089 6.335058 45 H 1.091909 6.151263 4.151484 6.272792 4.924156 46 H 1.094669 4.781005 3.207535 5.247155 4.124292 47 H 3.461426 5.520040 3.222942 4.611183 3.193559 31 32 33 34 35 31 C 0.000000 32 H 9.856216 0.000000 33 H 8.532398 4.448587 0.000000 34 H 12.920708 4.182272 6.880460 0.000000 35 H 11.743743 3.705953 3.742989 4.111166 0.000000 36 H 6.089074 8.842070 8.065738 9.904772 10.036118 37 H 6.081738 6.192248 3.015733 9.391063 6.678680 38 H 6.447667 7.070201 4.206353 10.599203 7.667478 39 H 4.046959 6.411984 4.489982 9.522780 7.777597 40 H 6.500059 7.104855 4.719971 8.509616 7.217837 41 H 5.114384 7.676905 4.915607 9.778430 8.078432 42 H 2.705998 8.648927 7.923737 11.101282 10.615547 43 H 5.602495 6.576196 5.751360 8.199482 7.855909 44 H 5.519124 9.113948 7.163385 10.528090 9.737357 45 H 3.447086 10.240887 8.607368 12.320724 11.535018 46 H 3.450375 9.454809 7.213700 11.720553 10.401742 47 H 1.082585 10.509648 9.398700 13.412276 12.498096 36 37 38 39 40 36 H 0.000000 37 H 7.586766 0.000000 38 H 9.053087 1.707329 0.000000 39 H 5.658448 2.420726 3.521736 0.000000 40 H 3.871767 4.666416 6.321776 3.864942 0.000000 41 H 4.428726 3.733190 5.192933 2.743425 1.784677 42 H 3.636385 6.298008 7.256792 3.893545 5.072340 43 H 2.447485 5.454141 6.983630 3.709428 2.459661 44 H 2.339204 6.332249 7.767977 4.753222 2.609166 45 H 3.439267 6.915462 7.947276 4.849753 4.818839 46 H 4.077633 5.384635 6.433596 3.645132 3.775223 47 H 5.952442 7.074976 7.514543 4.928229 6.984327 41 42 43 44 45 41 H 0.000000 42 H 4.357109 0.000000 43 H 3.073448 3.434577 0.000000 44 H 2.678164 3.896523 2.798866 0.000000 45 H 3.975714 2.429966 4.130194 2.709866 0.000000 46 H 2.479816 3.054390 3.852488 2.444685 1.778711 47 H 5.733631 2.608786 5.873256 5.646704 3.244105 46 47 46 H 0.000000 47 H 3.784764 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.315392 -0.580346 -0.359333 2 15 0 1.219739 0.348258 1.390868 3 15 0 6.023556 -0.141846 -0.688175 4 8 0 1.996331 0.274577 -0.091450 5 8 0 4.525412 0.509581 -0.396043 6 8 0 -0.279656 0.594513 0.904055 7 8 0 3.124600 -1.055962 -1.855237 8 8 0 1.147829 -1.182000 1.834641 9 8 0 6.428865 -0.796442 0.698615 10 8 0 6.984283 1.121444 -0.739494 11 8 0 -2.669233 4.618513 -0.466000 12 8 0 -2.210755 1.585386 -0.796169 13 8 0 3.585289 -1.605410 0.697755 14 8 0 1.804040 1.353869 2.291684 15 8 0 5.937237 -0.988521 -1.907194 16 8 0 -5.950497 -3.633602 -0.219146 17 7 0 -1.541789 -2.836010 0.885889 18 7 0 -4.340982 0.619277 -0.919646 19 7 0 -2.819126 -1.035569 0.146574 20 7 0 -3.779180 -3.210718 0.407632 21 7 0 -6.129379 -0.729444 -1.174229 22 6 0 -1.038839 1.756865 1.328463 23 6 0 -3.607434 1.873132 -0.880044 24 6 0 -1.558025 2.497105 0.099979 25 6 0 -2.616376 3.560672 0.479009 26 6 0 -3.913837 2.767773 0.331315 27 6 0 -2.780477 -2.388137 0.481594 28 6 0 -4.003922 -0.614172 -0.414101 29 6 0 -5.031358 -2.836330 -0.137862 30 6 0 -5.100728 -1.433237 -0.571819 31 6 0 -5.654335 0.468961 -1.370249 32 1 0 4.009884 -1.254184 -2.252661 33 1 0 2.020298 -1.634954 1.707957 34 1 0 7.233744 1.341807 -1.653532 35 1 0 5.693343 -1.347629 1.047539 36 1 0 -1.839343 5.119235 -0.422827 37 1 0 -0.923451 -2.195673 1.369458 38 1 0 -1.578039 -3.769624 1.273730 39 1 0 -1.963795 -0.524863 -0.039793 40 1 0 -0.406306 2.406849 1.939364 41 1 0 -1.860871 1.372775 1.938781 42 1 0 -3.815466 2.403354 -1.816465 43 1 0 -0.715462 2.945124 -0.440681 44 1 0 -2.468273 3.943873 1.499371 45 1 0 -4.772039 3.423497 0.170747 46 1 0 -4.102067 2.147878 1.213698 47 1 0 -6.177232 1.295428 -1.834490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2204597 0.0578681 0.0507006 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4065.4451085694 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67162431 A.U. after 10 cycles Convg = 0.4571D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000203390 RMS 0.000035200 Step number 98 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.02D+00 RLast= 1.96D-02 DXMaxT set to 6.40D-01 Eigenvalues --- 0.00113 0.00281 0.00345 0.00380 0.00478 Eigenvalues --- 0.00499 0.00510 0.00696 0.00851 0.00993 Eigenvalues --- 0.01103 0.01344 0.01593 0.01672 0.01962 Eigenvalues --- 0.02088 0.02318 0.02366 0.02610 0.02929 Eigenvalues --- 0.03003 0.03134 0.03219 0.03551 0.03860 Eigenvalues --- 0.04181 0.04315 0.04553 0.05064 0.05203 Eigenvalues --- 0.05393 0.05596 0.05654 0.05879 0.06006 Eigenvalues --- 0.06376 0.06578 0.06624 0.07536 0.07780 Eigenvalues --- 0.08424 0.08667 0.10472 0.11839 0.12009 Eigenvalues --- 0.13813 0.14215 0.14245 0.14549 0.15127 Eigenvalues --- 0.15419 0.15502 0.15654 0.15918 0.16014 Eigenvalues --- 0.16075 0.16382 0.16614 0.16787 0.17067 Eigenvalues --- 0.17421 0.17811 0.18022 0.18604 0.19621 Eigenvalues --- 0.20385 0.21031 0.21145 0.21435 0.21886 Eigenvalues --- 0.22559 0.23100 0.23884 0.24213 0.24428 Eigenvalues --- 0.24845 0.24902 0.25006 0.25214 0.25878 Eigenvalues --- 0.26364 0.26793 0.27686 0.27783 0.28757 Eigenvalues --- 0.32940 0.33909 0.34065 0.34271 0.34325 Eigenvalues --- 0.34396 0.34416 0.34513 0.36850 0.37707 Eigenvalues --- 0.38379 0.39720 0.40596 0.42210 0.43226 Eigenvalues --- 0.44077 0.44655 0.45802 0.49105 0.50223 Eigenvalues --- 0.51084 0.51753 0.54250 0.55762 0.56282 Eigenvalues --- 0.58581 0.59776 0.61148 0.61489 0.62918 Eigenvalues --- 0.63970 0.65928 0.69847 0.72337 0.76305 Eigenvalues --- 0.77289 0.78027 0.79926 0.80669 0.87779 Eigenvalues --- 0.92343 0.95011 0.96778 0.98951 0.99825 Eigenvalues --- 1.00793 1.01947 1.04385 1.17370 1.47817 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.479 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.36227 -1.53298 -0.22458 0.36364 0.43302 DIIS coeff's: -0.47395 -0.01789 0.04135 0.13936 -0.08637 DIIS coeff's: -0.13871 0.13485 Cosine: 0.874 > 0.500 Length: 1.118 GDIIS step was calculated using 12 of the last 72 vectors. Iteration 1 RMS(Cart)= 0.01116337 RMS(Int)= 0.00001620 Iteration 2 RMS(Cart)= 0.00010186 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01325 0.00008 -0.00016 0.00012 -0.00004 3.01321 R2 3.07825 -0.00020 0.00003 -0.00015 -0.00012 3.07813 R3 2.98812 0.00003 0.00020 -0.00002 0.00018 2.98831 R4 2.82894 0.00001 -0.00005 0.00004 -0.00000 2.82893 R5 3.16538 -0.00001 0.00011 -0.00000 0.00011 3.16549 R6 3.01517 0.00010 0.00008 0.00007 0.00015 3.01532 R7 3.01398 0.00006 -0.00003 -0.00003 -0.00007 3.01391 R8 2.77997 0.00001 -0.00001 0.00001 0.00000 2.77998 R9 3.13611 -0.00012 0.00005 0.00000 0.00005 3.13616 R10 2.99744 0.00005 0.00003 0.00002 0.00005 2.99749 R11 3.00076 -0.00006 -0.00021 -0.00001 -0.00021 3.00054 R12 2.80948 -0.00005 -0.00010 -0.00001 -0.00011 2.80938 R13 2.74339 0.00004 -0.00003 -0.00003 -0.00007 2.74332 R14 1.87165 -0.00006 -0.00024 0.00001 -0.00023 1.87143 R15 1.87304 0.00001 -0.00012 0.00005 -0.00007 1.87298 R16 1.85785 -0.00004 -0.00005 -0.00002 -0.00007 1.85778 R17 1.83824 -0.00004 -0.00004 -0.00002 -0.00006 1.83818 R18 2.68239 0.00003 -0.00004 0.00007 0.00003 2.68242 R19 1.83343 0.00000 -0.00001 0.00002 0.00001 1.83343 R20 2.69943 0.00005 0.00019 -0.00006 0.00013 2.69956 R21 2.71251 0.00006 -0.00006 0.00010 0.00004 2.71255 R22 2.30443 -0.00001 -0.00008 0.00002 -0.00006 2.30437 R23 2.60371 -0.00005 -0.00005 0.00008 0.00003 2.60373 R24 1.91433 0.00000 -0.00004 0.00003 -0.00002 1.91432 R25 1.91168 0.00001 -0.00005 0.00003 -0.00003 1.91165 R26 2.74616 0.00003 -0.00006 0.00003 -0.00004 2.74613 R27 2.59834 0.00002 0.00006 -0.00002 0.00004 2.59839 R28 2.63922 0.00000 0.00006 0.00001 0.00006 2.63929 R29 2.63424 0.00011 -0.00014 0.00007 -0.00008 2.63416 R30 2.60184 -0.00002 -0.00012 -0.00005 -0.00018 2.60167 R31 1.91520 -0.00001 -0.00006 0.00000 -0.00005 1.91515 R32 2.44901 -0.00006 0.00004 -0.00006 -0.00002 2.44900 R33 2.67627 0.00004 0.00039 0.00000 0.00040 2.67666 R34 2.61599 -0.00004 0.00010 -0.00002 0.00008 2.61607 R35 2.46409 -0.00002 -0.00002 0.00000 -0.00001 2.46408 R36 2.88249 0.00000 0.00011 0.00007 0.00018 2.88266 R37 2.06645 -0.00001 -0.00001 -0.00001 -0.00002 2.06643 R38 2.06642 -0.00000 -0.00007 0.00001 -0.00006 2.06637 R39 2.90407 0.00001 0.00006 -0.00000 0.00006 2.90413 R40 2.07121 0.00000 -0.00001 -0.00000 -0.00001 2.07119 R41 2.92447 -0.00002 -0.00000 -0.00006 -0.00006 2.92441 R42 2.07263 -0.00000 0.00001 0.00000 0.00001 2.07264 R43 2.88696 -0.00002 -0.00003 0.00004 0.00001 2.88697 R44 2.07863 0.00000 -0.00000 0.00001 0.00001 2.07864 R45 2.06341 -0.00000 0.00002 -0.00002 -0.00000 2.06341 R46 2.06862 0.00001 0.00001 -0.00002 -0.00001 2.06862 R47 2.60393 0.00005 -0.00011 0.00008 -0.00004 2.60390 R48 2.77848 -0.00008 -0.00004 -0.00007 -0.00011 2.77837 R49 2.04579 -0.00001 -0.00000 -0.00001 -0.00001 2.04577 A1 1.83334 -0.00001 0.00011 -0.00001 0.00010 1.83344 A2 1.79301 0.00004 -0.00012 -0.00000 -0.00012 1.79289 A3 1.97974 0.00001 0.00009 -0.00003 0.00006 1.97980 A4 1.84374 -0.00004 -0.00007 0.00001 -0.00006 1.84368 A5 1.91787 0.00001 0.00002 0.00005 0.00007 1.91795 A6 2.07581 -0.00002 -0.00003 -0.00002 -0.00005 2.07576 A7 1.74413 0.00002 0.00055 0.00004 0.00059 1.74473 A8 1.79766 0.00003 -0.00001 0.00020 0.00019 1.79786 A9 1.96905 -0.00003 -0.00018 -0.00007 -0.00025 1.96880 A10 1.76257 0.00004 -0.00066 -0.00011 -0.00077 1.76180 A11 2.04269 -0.00003 -0.00011 -0.00008 -0.00019 2.04250 A12 2.09832 -0.00002 0.00042 0.00005 0.00047 2.09879 A13 1.81189 0.00002 0.00010 0.00005 0.00015 1.81204 A14 1.81273 0.00001 -0.00005 0.00004 -0.00002 1.81271 A15 1.89174 -0.00003 -0.00005 -0.00008 -0.00013 1.89162 A16 1.77417 -0.00000 -0.00026 0.00003 -0.00023 1.77394 A17 2.09057 0.00001 0.00001 0.00005 0.00006 2.09063 A18 2.05070 0.00001 0.00024 -0.00008 0.00016 2.05086 A19 2.16009 0.00009 -0.00021 0.00026 0.00005 2.16015 A20 1.99534 -0.00008 -0.00043 0.00000 -0.00043 1.99491 A21 2.12446 -0.00006 0.00062 0.00010 0.00072 2.12518 A22 1.90917 -0.00003 -0.00017 -0.00029 -0.00046 1.90871 A23 1.94251 -0.00002 -0.00009 0.00014 0.00005 1.94256 A24 1.92890 -0.00000 -0.00011 0.00002 -0.00009 1.92881 A25 1.94523 0.00001 0.00012 0.00011 0.00023 1.94546 A26 1.89984 0.00000 -0.00013 0.00012 -0.00001 1.89983 A27 1.93192 -0.00001 0.00001 -0.00002 -0.00000 1.93192 A28 2.07527 -0.00003 0.00009 -0.00029 -0.00019 2.07508 A29 1.96089 0.00000 0.00035 -0.00009 0.00027 1.96116 A30 2.00670 -0.00001 0.00008 -0.00017 -0.00008 2.00662 A31 2.26561 0.00015 -0.00027 0.00006 -0.00019 2.26542 A32 2.18504 -0.00013 -0.00003 -0.00001 -0.00003 2.18501 A33 1.82616 -0.00002 -0.00008 -0.00001 -0.00009 1.82607 A34 2.00281 -0.00002 0.00022 -0.00006 0.00016 2.00297 A35 2.10568 -0.00000 0.00025 -0.00001 0.00025 2.10592 A36 2.09108 0.00001 0.00026 0.00001 0.00027 2.09135 A37 2.13596 -0.00001 -0.00011 0.00002 -0.00009 2.13587 A38 1.83585 -0.00001 -0.00002 0.00001 -0.00001 1.83585 A39 1.90827 0.00000 0.00065 0.00007 0.00071 1.90898 A40 1.91425 -0.00003 0.00010 -0.00016 -0.00006 1.91419 A41 1.84945 0.00003 -0.00097 -0.00002 -0.00099 1.84846 A42 1.93731 -0.00003 0.00019 0.00010 0.00029 1.93760 A43 1.94346 0.00003 -0.00012 0.00003 -0.00009 1.94336 A44 1.90902 0.00000 0.00010 -0.00002 0.00008 1.90910 A45 1.89794 0.00008 0.00001 -0.00004 -0.00003 1.89791 A46 1.83996 -0.00001 -0.00004 -0.00002 -0.00006 1.83991 A47 1.91048 -0.00003 -0.00014 0.00003 -0.00011 1.91037 A48 2.00770 -0.00003 0.00019 -0.00002 0.00017 2.00787 A49 1.87372 -0.00003 -0.00003 0.00003 0.00001 1.87372 A50 1.93263 0.00002 -0.00001 0.00002 0.00000 1.93263 A51 1.92768 0.00005 -0.00021 0.00005 -0.00016 1.92752 A52 1.85297 -0.00002 -0.00010 0.00004 -0.00006 1.85291 A53 1.87657 0.00000 0.00004 -0.00007 -0.00003 1.87654 A54 1.94877 0.00001 0.00006 0.00001 0.00006 1.94884 A55 1.91109 -0.00004 0.00029 -0.00007 0.00023 1.91132 A56 1.94482 -0.00000 -0.00010 0.00004 -0.00007 1.94476 A57 1.95474 -0.00000 0.00007 -0.00006 0.00001 1.95475 A58 1.86586 -0.00003 -0.00000 0.00002 0.00002 1.86588 A59 1.94224 0.00001 0.00004 -0.00001 0.00002 1.94227 A60 1.77260 0.00004 -0.00003 -0.00007 -0.00010 1.77251 A61 1.95470 -0.00001 0.00002 0.00003 0.00005 1.95475 A62 1.96583 0.00000 -0.00010 0.00008 -0.00002 1.96581 A63 1.78137 0.00000 -0.00006 0.00005 -0.00000 1.78136 A64 1.97186 -0.00000 -0.00006 0.00002 -0.00004 1.97182 A65 1.91772 0.00001 0.00016 -0.00010 0.00006 1.91778 A66 1.94985 -0.00003 -0.00012 0.00005 -0.00007 1.94978 A67 1.94122 0.00002 0.00012 -0.00008 0.00004 1.94127 A68 1.90018 -0.00000 -0.00004 0.00005 0.00001 1.90019 A69 1.99418 -0.00000 0.00014 -0.00013 0.00001 1.99420 A70 2.09813 -0.00001 -0.00005 0.00008 0.00004 2.09817 A71 2.19049 0.00001 -0.00009 0.00004 -0.00006 2.19044 A72 2.25910 0.00005 -0.00003 -0.00003 -0.00005 2.25905 A73 1.87132 -0.00002 0.00008 0.00001 0.00009 1.87141 A74 2.15272 -0.00002 -0.00007 0.00002 -0.00004 2.15268 A75 2.11679 -0.00002 -0.00007 -0.00003 -0.00009 2.11669 A76 2.17569 0.00002 0.00008 0.00004 0.00012 2.17581 A77 1.99070 -0.00000 -0.00001 -0.00002 -0.00003 1.99067 A78 1.91673 0.00001 -0.00002 -0.00003 -0.00004 1.91668 A79 2.27662 -0.00005 -0.00002 0.00002 0.00000 2.27662 A80 2.08967 0.00004 0.00003 0.00001 0.00004 2.08971 A81 1.97470 0.00003 0.00004 0.00001 0.00005 1.97475 A82 2.10645 -0.00002 -0.00001 -0.00002 -0.00002 2.10642 A83 2.20202 -0.00001 -0.00003 0.00001 -0.00003 2.20199 D1 -1.81057 -0.00003 0.00055 -0.00011 0.00044 -1.81013 D2 2.54757 0.00000 0.00063 -0.00011 0.00052 2.54809 D3 0.28422 -0.00002 0.00070 -0.00007 0.00063 0.28485 D4 -3.12626 -0.00001 -0.00059 -0.00028 -0.00087 -3.12713 D5 -1.23795 0.00002 -0.00070 -0.00028 -0.00099 -1.23894 D6 1.02154 -0.00002 -0.00078 -0.00026 -0.00104 1.02049 D7 2.72381 0.00001 0.00275 0.00062 0.00338 2.72719 D8 0.80657 0.00001 0.00270 0.00063 0.00333 0.80990 D9 -1.35663 0.00005 0.00276 0.00056 0.00332 -1.35331 D10 -2.62747 -0.00001 -0.00003 0.00098 0.00096 -2.62651 D11 -0.81532 0.00004 -0.00057 0.00092 0.00036 -0.81497 D12 1.47312 0.00002 -0.00015 0.00109 0.00094 1.47406 D13 -2.13169 0.00003 0.00817 0.00047 0.00864 -2.12305 D14 2.31083 -0.00002 0.00820 0.00027 0.00847 2.31930 D15 -0.00067 -0.00001 0.00828 0.00037 0.00865 0.00798 D16 0.81447 -0.00002 -0.00161 -0.00044 -0.00205 0.81242 D17 2.61234 0.00002 -0.00121 -0.00037 -0.00159 2.61076 D18 -1.39373 0.00000 -0.00166 -0.00055 -0.00221 -1.39594 D19 -1.33773 0.00002 -0.00103 -0.00008 -0.00111 -1.33884 D20 3.09617 0.00001 -0.00077 -0.00014 -0.00090 3.09526 D21 0.90275 0.00002 -0.00099 -0.00003 -0.00102 0.90173 D22 0.84820 -0.00001 0.00187 -0.00011 0.00176 0.84996 D23 2.72643 0.00000 0.00176 -0.00005 0.00171 2.72814 D24 -1.26360 0.00001 0.00185 -0.00009 0.00176 -1.26184 D25 -1.81715 0.00003 0.00065 0.00105 0.00170 -1.81545 D26 2.58846 0.00001 0.00065 0.00097 0.00162 2.59008 D27 0.27119 0.00000 0.00069 0.00094 0.00162 0.27281 D28 2.19085 -0.00011 -0.01363 -0.00154 -0.01517 2.17568 D29 0.06283 -0.00005 -0.01435 -0.00160 -0.01595 0.04688 D30 -1.99595 -0.00005 -0.01398 -0.00148 -0.01546 -2.01141 D31 -1.17236 0.00002 -0.00005 0.00017 0.00012 -1.17224 D32 -3.09938 -0.00001 -0.00004 0.00026 0.00022 -3.09916 D33 1.03058 0.00000 0.00006 0.00016 0.00022 1.03080 D34 -2.44773 -0.00002 0.00030 0.00005 0.00035 -2.44738 D35 -0.28601 -0.00001 0.00051 -0.00001 0.00050 -0.28550 D36 1.79338 -0.00001 0.00040 0.00002 0.00042 1.79380 D37 1.98703 0.00005 -0.00081 0.00005 -0.00076 1.98626 D38 -0.12847 0.00001 -0.00070 -0.00002 -0.00072 -0.12919 D39 -2.21186 0.00003 -0.00055 -0.00004 -0.00060 -2.21245 D40 0.55038 0.00002 -0.00226 0.00028 -0.00197 0.54841 D41 -2.61919 0.00002 -0.00224 0.00015 -0.00208 -2.62128 D42 2.96698 -0.00003 -0.00152 -0.00047 -0.00200 2.96499 D43 -0.20259 -0.00003 -0.00150 -0.00061 -0.00211 -0.20470 D44 0.47257 0.00003 0.00290 -0.00026 0.00264 0.47521 D45 -1.58571 -0.00000 0.00282 -0.00019 0.00263 -1.58308 D46 2.53798 0.00002 0.00273 -0.00023 0.00250 2.54048 D47 -2.80921 0.00003 -0.00092 0.00019 -0.00073 -2.80994 D48 1.41569 -0.00001 -0.00099 0.00025 -0.00074 1.41495 D49 -0.74380 0.00002 -0.00109 0.00022 -0.00087 -0.74468 D50 -0.13229 -0.00000 -0.00354 0.00060 -0.00295 -0.13523 D51 3.01920 -0.00001 -0.00297 0.00037 -0.00260 3.01660 D52 3.12760 0.00001 -0.00033 0.00022 -0.00011 3.12749 D53 -0.00410 -0.00000 0.00025 -0.00001 0.00024 -0.00386 D54 -3.02418 -0.00001 0.00282 -0.00040 0.00241 -3.02176 D55 0.12388 -0.00001 0.00295 -0.00036 0.00258 0.12646 D56 0.00625 0.00000 -0.00022 -0.00005 -0.00027 0.00598 D57 -3.12888 0.00000 -0.00009 -0.00000 -0.00010 -3.12898 D58 3.00817 -0.00001 -0.00021 -0.00012 -0.00033 3.00784 D59 -0.10372 -0.00001 -0.00023 0.00002 -0.00021 -0.10393 D60 0.29537 0.00001 -0.00208 0.00006 -0.00202 0.29335 D61 -2.81651 0.00001 -0.00210 0.00019 -0.00190 -2.81842 D62 -3.07075 0.00000 0.00068 -0.00010 0.00059 -3.07016 D63 0.05954 0.00001 0.00003 0.00016 0.00019 0.05973 D64 -0.35408 -0.00002 0.00253 -0.00028 0.00225 -0.35182 D65 2.77620 -0.00001 0.00187 -0.00001 0.00186 2.77806 D66 -3.01935 -0.00000 0.00008 -0.00013 -0.00005 -3.01940 D67 0.09090 -0.00000 0.00011 -0.00028 -0.00017 0.09073 D68 3.11885 0.00000 0.00002 0.00035 0.00037 3.11922 D69 -0.02799 0.00001 0.00019 0.00033 0.00051 -0.02748 D70 0.00274 0.00000 0.00006 -0.00008 -0.00002 0.00273 D71 -3.11855 -0.00000 0.00012 -0.00015 -0.00003 -3.11859 D72 -0.00558 -0.00000 0.00010 0.00008 0.00018 -0.00540 D73 3.12912 -0.00000 -0.00004 0.00003 -0.00000 3.12912 D74 0.87174 0.00005 -0.00169 -0.00045 -0.00214 0.86960 D75 2.92931 0.00007 -0.00191 -0.00036 -0.00227 2.92704 D76 -1.19156 0.00005 -0.00179 -0.00036 -0.00215 -1.19371 D77 2.98582 -0.00000 -0.00101 -0.00054 -0.00155 2.98427 D78 -1.23979 0.00001 -0.00124 -0.00045 -0.00168 -1.24147 D79 0.92252 -0.00001 -0.00112 -0.00044 -0.00156 0.92096 D80 -1.16600 0.00000 -0.00083 -0.00048 -0.00131 -1.16731 D81 0.89158 0.00001 -0.00105 -0.00039 -0.00144 0.89013 D82 3.05389 -0.00001 -0.00094 -0.00038 -0.00132 3.05257 D83 0.58278 -0.00000 -0.00011 0.00003 -0.00007 0.58271 D84 2.67909 -0.00003 -0.00032 0.00014 -0.00018 2.67891 D85 -1.47835 -0.00003 -0.00029 0.00014 -0.00014 -1.47849 D86 2.67340 0.00008 -0.00001 -0.00004 -0.00005 2.67335 D87 -1.51348 0.00005 -0.00022 0.00006 -0.00016 -1.51363 D88 0.61227 0.00005 -0.00019 0.00007 -0.00012 0.61215 D89 -1.48181 0.00003 0.00009 0.00000 0.00009 -1.48173 D90 0.61449 -0.00000 -0.00012 0.00010 -0.00002 0.61447 D91 2.74024 -0.00000 -0.00010 0.00011 0.00002 2.74026 D92 -1.49941 0.00001 0.00062 0.00005 0.00066 -1.49874 D93 0.48595 -0.00000 0.00062 0.00001 0.00064 0.48659 D94 2.58763 0.00002 0.00050 0.00008 0.00058 2.58821 D95 2.68189 -0.00004 0.00090 -0.00004 0.00085 2.68275 D96 -1.61594 -0.00006 0.00091 -0.00008 0.00083 -1.61511 D97 0.48574 -0.00004 0.00078 -0.00001 0.00077 0.48651 D98 0.53871 0.00000 0.00055 0.00001 0.00056 0.53927 D99 2.52407 -0.00002 0.00056 -0.00003 0.00054 2.52460 D100 -1.65744 0.00001 0.00043 0.00005 0.00048 -1.65696 D101 1.41596 -0.00001 -0.00027 -0.00011 -0.00038 1.41558 D102 -0.69567 0.00001 -0.00011 -0.00019 -0.00030 -0.69597 D103 -2.82294 0.00001 -0.00006 -0.00024 -0.00030 -2.82324 D104 -0.63485 -0.00001 -0.00033 -0.00003 -0.00036 -0.63520 D105 -2.74648 0.00001 -0.00017 -0.00011 -0.00028 -2.74675 D106 1.40943 0.00001 -0.00012 -0.00015 -0.00027 1.40916 D107 -2.72867 -0.00002 -0.00028 -0.00007 -0.00035 -2.72902 D108 1.44288 -0.00001 -0.00012 -0.00014 -0.00027 1.44262 D109 -0.68439 -0.00000 -0.00007 -0.00019 -0.00027 -0.68465 D110 0.00102 -0.00000 -0.00020 0.00005 -0.00015 0.00087 D111 3.12483 0.00000 -0.00025 0.00012 -0.00014 3.12469 D112 -3.13143 -0.00001 0.00033 -0.00016 0.00017 -3.13125 D113 -0.00762 -0.00001 0.00028 -0.00009 0.00018 -0.00744 D114 -0.03878 0.00000 -0.00027 -0.00009 -0.00036 -0.03914 D115 3.12480 0.00000 -0.00020 -0.00017 -0.00037 3.12443 D116 3.10826 -0.00000 -0.00043 -0.00007 -0.00050 3.10776 D117 -0.01134 -0.00000 -0.00037 -0.00015 -0.00052 -0.01186 Item Value Threshold Converged? Maximum Force 0.000203 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.042468 0.010000 NO RMS Displacement 0.011192 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884038 0.000000 3 P 2.762664 5.256714 0.000000 4 O 1.594523 1.675108 4.092267 0.000000 5 O 1.628874 3.761062 1.659587 2.558204 0.000000 6 O 3.987987 1.595638 6.543085 2.505425 4.979338 7 O 1.581343 4.017340 3.256163 2.480717 2.557787 8 O 3.142445 1.594892 5.586299 2.559785 4.386663 9 O 3.295895 5.377320 1.586205 4.627980 2.555016 10 O 4.061802 6.194016 1.587820 5.100710 2.556945 11 O 7.910811 6.061213 9.890066 6.370640 8.263222 12 O 5.933157 4.245815 8.392317 4.445182 6.811690 13 O 1.497006 3.145594 3.162478 2.584985 2.559974 14 O 3.613223 1.471101 5.377457 2.623032 3.916836 15 O 3.070646 5.908129 1.486658 4.518619 2.553515 16 O 9.750856 8.359223 12.474598 8.849084 11.259338 17 N 5.501684 4.247438 8.187577 4.811883 7.049193 18 N 7.753157 6.024436 10.374525 6.384540 8.862714 19 N 6.164555 4.446520 8.918367 4.987527 7.516210 20 N 7.602747 6.216340 10.327771 6.759349 9.132020 21 N 9.466142 7.856381 12.158367 8.244541 10.737052 22 C 5.219671 2.663136 7.583180 3.661012 5.954326 23 C 7.345198 5.543694 9.819115 5.863653 8.238936 24 C 5.768745 3.736216 8.050055 4.183519 6.402784 25 C 7.270605 5.083003 9.456577 5.680728 7.800081 26 C 7.984165 5.771443 10.388902 6.415981 8.750767 27 C 6.411148 4.932444 9.158575 5.494246 7.905279 28 C 7.307498 5.608305 10.028146 6.062002 8.589047 29 C 8.642428 7.180893 11.384237 7.677569 10.120847 30 C 8.450574 6.852938 11.186098 7.303829 9.808500 31 C 9.069601 7.405851 11.691564 7.742876 10.205231 32 H 2.125958 4.860818 2.782824 3.326260 2.613114 33 H 2.657065 2.162052 4.897068 2.623314 3.911009 34 H 4.551126 6.812793 2.144253 5.567878 3.099075 35 H 2.868754 4.796377 2.139016 4.195486 2.627153 36 H 7.667921 5.944069 9.440661 6.173744 7.836084 37 H 4.860263 3.329478 7.537253 4.096385 6.339927 38 H 6.072514 4.982785 8.657467 5.570451 7.646181 39 H 5.279745 3.594766 8.012385 4.030202 6.570299 40 H 5.297376 2.680441 7.399384 3.800577 5.777827 41 H 5.992615 3.298280 8.449515 4.495142 6.855787 42 H 7.843723 6.307215 10.196640 6.405596 8.643008 43 H 5.338267 3.711303 7.394644 3.806158 5.757454 44 H 7.567978 5.151844 9.665567 5.987182 8.009897 45 H 9.025987 6.842609 11.383762 7.456380 9.742524 46 H 8.050434 5.621734 10.544727 6.502898 8.918267 47 H 9.767861 8.121227 12.312653 8.401482 10.803125 6 7 8 9 10 6 O 0.000000 7 O 4.683120 0.000000 8 O 2.460895 4.188722 0.000000 9 O 6.854025 4.185711 5.414415 0.000000 10 O 7.467197 4.569186 6.781441 2.460379 0.000000 11 O 4.877302 8.207491 7.314358 10.631716 10.244731 12 O 2.756759 6.024942 5.085003 9.067907 9.183318 13 O 4.451843 2.651814 2.722681 2.956635 4.588048 14 O 2.616007 4.974819 2.659303 5.342592 6.006649 15 O 7.004070 2.813532 6.079002 2.658751 2.629009 16 O 7.157313 9.561760 7.794812 12.733993 13.782530 17 N 3.650611 5.698467 3.305055 8.236819 9.542885 18 N 4.449456 7.684198 6.404271 10.968479 11.315389 19 N 3.106914 6.259408 4.320397 9.263861 10.067699 20 N 5.188487 7.570244 5.525304 10.497180 11.655924 21 N 6.343991 9.261484 7.894427 12.686726 13.230150 22 C 1.451703 5.944351 3.700761 7.915448 8.306841 23 C 3.985209 7.382432 6.272625 10.487904 10.594796 24 C 2.429784 6.179819 4.884723 8.646087 8.675417 25 C 3.800074 7.712552 6.206954 10.030416 9.963137 26 C 4.271588 8.284987 6.598794 10.935368 11.056083 27 C 3.910228 6.482086 4.334739 9.350689 10.444791 28 C 4.127649 7.267536 5.655991 10.485509 11.113656 29 C 5.947986 8.509510 6.702898 11.669718 12.656104 30 C 5.430257 8.314729 6.708080 11.610436 12.338162 31 C 5.834643 8.897610 7.703676 12.309626 12.646580 32 H 5.638188 0.990316 4.989735 3.844661 4.096759 33 H 3.301528 3.774730 0.991136 4.598721 6.182038 34 H 7.972278 4.760282 7.453752 3.279280 0.972725 35 H 6.282581 3.889216 4.615416 0.983093 3.309997 36 H 4.968116 8.032694 7.327298 10.206794 9.665290 37 H 2.895181 5.303465 2.362037 7.523415 8.836971 38 H 4.562734 6.272616 3.808533 8.572926 10.072813 39 H 2.227258 5.416170 3.694629 8.422476 9.114130 40 H 2.090965 6.233382 3.912515 7.649889 7.966918 41 H 2.042880 6.717451 3.958003 8.663189 9.247287 42 H 4.813482 7.726173 7.129202 11.000439 10.896944 43 H 2.744923 5.706698 5.062680 8.123982 7.894690 44 H 4.045517 8.207947 6.286008 10.107284 10.106180 45 H 5.358032 9.281977 7.687664 11.969362 11.994087 46 H 4.135239 8.465999 6.255577 10.943229 11.293342 47 H 6.537879 9.565645 8.563441 13.009252 13.179298 11 12 13 14 15 11 O 0.000000 12 O 3.084865 0.000000 13 O 8.887914 6.770309 0.000000 14 O 6.178864 5.063086 3.805343 0.000000 15 O 10.348594 8.593540 3.560671 6.339620 0.000000 16 O 8.882862 6.446976 9.793818 9.559203 12.283386 17 N 7.658582 4.777874 5.283172 5.546613 8.196653 18 N 4.358092 2.342337 8.380815 6.970303 10.425772 19 N 5.688381 2.851394 6.451496 5.629877 8.982788 20 N 7.954610 5.188147 7.546859 7.457460 10.226680 21 N 6.408449 4.567270 9.925742 8.904738 12.068399 22 C 3.750952 2.432420 5.751858 3.029296 8.161496 23 C 2.930441 1.428546 8.133079 6.289488 9.992380 24 C 2.460786 1.435420 6.596940 4.166062 8.489773 25 C 1.419475 2.385807 8.067613 5.259193 9.961049 26 C 2.368575 2.360061 8.683084 6.206931 10.759620 27 C 7.070358 4.213021 6.420310 6.191389 9.141422 28 C 5.399850 2.863854 7.729077 6.702782 10.041817 29 C 7.825970 5.286414 8.744931 8.380501 11.251203 30 C 6.522062 4.185456 8.776484 7.978844 11.109558 31 C 5.190928 3.665419 9.683574 8.354326 11.668562 32 H 9.050377 6.969195 2.999739 5.685185 1.976118 33 H 8.108937 5.872872 1.862530 3.054189 5.366398 34 H 10.468721 9.459900 5.245413 6.711179 2.679199 35 H 10.367606 8.615297 2.153200 4.896368 2.985735 36 H 0.970211 3.572320 8.699086 5.891183 9.976000 37 H 7.267643 4.542303 4.605914 4.574460 7.703038 38 H 8.634344 5.776081 5.639609 6.227152 8.629179 39 H 5.208137 2.255574 5.696281 4.810347 8.119763 40 H 3.976118 3.378473 5.795060 2.474003 8.158821 41 H 4.119178 2.765868 6.336205 3.689816 9.009811 42 H 2.835964 2.070042 8.769119 7.032433 10.294912 43 H 2.572642 2.052114 6.349437 4.029634 7.846137 44 H 2.087669 3.301369 8.249250 5.058850 10.314128 45 H 2.501133 3.297529 9.761540 7.212071 11.746780 46 H 3.313456 2.816693 8.569463 6.059376 10.958573 47 H 5.022371 4.110390 10.483126 8.982455 12.297646 16 17 18 19 20 16 O 0.000000 17 N 4.614684 0.000000 18 N 4.600965 4.799291 0.000000 19 N 4.085085 2.328027 2.488155 0.000000 20 N 2.299294 2.318447 4.092293 2.391808 0.000000 21 N 3.062486 5.452333 2.254441 3.577042 3.766119 22 C 7.452090 4.638962 4.152827 3.514202 5.744713 23 C 6.020684 5.436836 1.453187 3.183525 5.247072 24 C 7.547664 5.389756 3.508575 3.750609 6.131529 25 C 7.958251 6.497777 3.685485 4.611740 6.869346 26 C 6.737970 6.108991 2.522725 3.960905 5.978729 27 C 3.477295 1.377837 3.666475 1.393935 1.295953 28 C 3.597763 3.562074 1.375007 1.376742 2.732777 29 C 1.219420 3.636832 3.609598 2.866545 1.416430 30 C 2.384966 4.093767 2.216158 2.424732 2.421933 31 C 4.271326 5.738038 1.396650 3.549915 4.496443 32 H 10.426134 6.571298 8.636528 7.228612 8.451589 33 H 8.448834 3.856790 7.242886 5.124634 6.157590 34 H 14.151917 10.047432 11.593525 10.473607 12.087303 35 H 11.936952 7.396859 10.402552 8.564354 9.680853 36 H 9.671353 8.066650 5.172243 6.257483 8.592051 37 H 5.464973 1.013014 4.983502 2.536081 3.179980 38 H 4.623026 1.011603 5.630951 3.207103 2.431022 39 H 5.058968 2.525095 2.780881 1.013454 3.272738 40 H 8.475204 5.463205 5.181541 4.567799 6.725527 41 H 6.811902 4.348493 3.858241 3.149765 5.196584 42 H 6.600401 6.318830 2.064776 4.083480 6.039362 43 H 8.410292 5.988054 4.334049 4.540217 6.927924 44 H 8.512013 6.868687 4.518122 5.170702 7.353040 45 H 7.163173 7.078725 3.039676 4.866932 6.710495 46 H 6.233320 5.610590 2.635548 3.592585 5.425712 47 H 5.191981 6.779013 2.160087 4.542458 5.575315 21 22 23 24 25 21 N 0.000000 22 C 6.191820 0.000000 23 C 3.635860 3.389133 0.000000 24 C 5.738225 1.525440 2.355889 0.000000 25 C 5.785413 2.542530 2.382673 1.547530 0.000000 26 C 4.404190 3.205989 1.536800 2.382454 1.527718 27 C 4.087616 4.572474 4.549157 5.049376 5.949732 28 C 2.260215 4.175581 2.561329 3.990316 4.488332 29 C 2.592029 6.257333 4.975487 6.368290 6.863887 30 C 1.384365 5.501231 3.640891 5.333208 5.674764 31 C 1.303936 5.498555 2.530171 4.801454 4.712392 32 H 10.185044 6.879770 8.323388 7.099095 8.618848 33 H 8.695103 4.585261 7.116996 5.694114 7.070841 34 H 13.505394 8.799085 10.853150 9.019409 10.299486 35 H 12.038813 7.418373 10.016645 8.250700 9.658860 36 H 7.291706 3.875261 3.724306 2.688440 1.961184 37 H 5.976474 3.951210 5.367108 4.900440 6.063708 38 H 5.996258 5.549435 6.371343 6.374176 7.443907 39 H 4.322279 2.814304 3.026020 3.051338 4.168546 40 H 7.229511 1.093506 4.299218 2.172366 2.890516 41 H 5.684188 1.093474 3.353219 2.176466 2.735978 42 H 3.947789 4.244639 1.096029 2.962886 2.836593 43 H 6.584340 2.155805 3.115676 1.096795 2.199520 44 H 6.509870 2.618654 3.353785 2.209083 1.099969 45 H 4.570369 4.248592 2.205471 3.345530 2.181863 46 H 4.251819 3.089302 2.168916 2.798774 2.177882 47 H 2.130312 6.051028 2.801619 5.150274 4.813265 26 27 28 29 30 26 C 0.000000 27 C 5.279629 0.000000 28 C 3.463238 2.333680 0.000000 29 C 5.731748 2.377317 2.463685 0.000000 30 C 4.456459 2.721258 1.377923 1.470249 0.000000 31 C 3.347839 4.455482 2.193428 3.582122 2.135987 32 H 9.235587 7.400042 8.227422 9.404625 9.246203 33 H 7.518181 5.019400 6.471304 7.395117 7.484636 34 H 11.390793 10.891693 11.454298 13.032673 12.669509 35 H 10.469002 8.560440 9.829214 10.894359 10.912038 36 H 3.225178 7.619027 6.127792 8.575805 7.320062 37 H 5.885055 2.067234 3.894490 4.422596 4.668762 38 H 7.003767 1.995629 4.323389 3.846350 4.612778 39 H 3.843433 2.100225 2.076151 3.842478 3.309031 40 H 3.875936 5.542286 5.252709 7.290619 6.562227 41 H 2.956043 4.134646 3.750350 5.661168 4.965039 42 H 2.180722 5.414414 3.333215 5.635433 4.233865 43 H 3.295027 5.792561 4.845901 7.220963 6.198225 44 H 2.199365 6.419115 5.175457 7.428902 6.333566 45 H 1.091909 6.149779 4.150483 6.270776 4.922677 46 H 1.094664 4.778670 3.205937 5.244158 4.122042 47 H 3.462005 5.520017 3.222910 4.611140 3.193575 31 32 33 34 35 31 C 0.000000 32 H 9.828642 0.000000 33 H 8.533684 4.446694 0.000000 34 H 12.890898 4.182152 6.878912 0.000000 35 H 11.733289 3.707169 3.742431 4.111284 0.000000 36 H 6.088894 8.822714 8.059729 9.875202 10.018365 37 H 6.081117 6.195767 3.026526 9.395691 6.688957 38 H 6.447885 7.075830 4.217574 10.606237 7.681011 39 H 4.046954 6.399270 4.490315 9.509515 7.772635 40 H 6.499705 7.105327 4.720546 8.510196 7.218517 41 H 5.113420 7.675527 4.924706 9.778186 8.085116 42 H 2.706236 8.619157 7.919237 11.064912 10.597110 43 H 5.602765 6.559468 5.742628 8.174522 7.837721 44 H 5.518987 9.104373 7.166043 10.515755 9.734208 45 H 3.446950 10.220214 8.609445 12.296177 11.527040 46 H 3.450072 9.440868 7.219687 11.706170 10.401009 47 H 1.082577 10.478889 9.398772 13.377716 12.484754 36 37 38 39 40 36 H 0.000000 37 H 7.584441 0.000000 38 H 9.051472 1.707268 0.000000 39 H 5.657554 2.419096 3.521633 0.000000 40 H 3.873414 4.661969 6.316737 3.862104 0.000000 41 H 4.428519 3.731612 5.189855 2.741713 1.784693 42 H 3.636018 6.296974 7.257292 3.893935 5.072819 43 H 2.447361 5.451787 6.982598 3.708997 2.459674 44 H 2.339311 6.330109 7.765133 4.751803 2.610818 45 H 3.439347 6.913671 7.945246 4.848608 4.819544 46 H 4.077717 5.382659 6.430558 3.643251 3.775358 47 H 5.952609 7.074270 7.514730 4.928186 6.984715 41 42 43 44 45 41 H 0.000000 42 H 4.356785 0.000000 43 H 3.073531 3.435084 0.000000 44 H 2.677676 3.896493 2.798658 0.000000 45 H 3.974483 2.429956 4.130303 2.709706 0.000000 46 H 2.478358 3.054439 3.852311 2.444785 1.778715 47 H 5.733146 2.608777 5.873679 5.647245 3.244901 46 47 46 H 0.000000 47 H 3.785422 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.308533 -0.582847 -0.358048 2 15 0 1.219717 0.343477 1.401625 3 15 0 6.014652 -0.142273 -0.697349 4 8 0 1.989681 0.270479 -0.084246 5 8 0 4.517182 0.508324 -0.399801 6 8 0 -0.282759 0.586360 0.922424 7 8 0 3.111664 -1.058197 -1.853351 8 8 0 1.152041 -1.186622 1.846484 9 8 0 6.426647 -0.794526 0.688606 10 8 0 6.974029 1.121658 -0.754335 11 8 0 -2.651122 4.618327 -0.464003 12 8 0 -2.197539 1.584595 -0.791304 13 8 0 3.584144 -1.608030 0.697446 14 8 0 1.806329 1.350923 2.298886 15 8 0 5.923715 -0.990671 -1.914765 16 8 0 -5.955090 -3.623870 -0.228991 17 7 0 -1.550113 -2.837121 0.899065 18 7 0 -4.329035 0.623041 -0.927972 19 7 0 -2.818435 -1.034341 0.150031 20 7 0 -3.785869 -3.206389 0.408928 21 7 0 -6.119916 -0.720941 -1.190579 22 6 0 -1.039389 1.752403 1.341111 23 6 0 -3.593136 1.875334 -0.883634 24 6 0 -1.548428 2.494468 0.109370 25 6 0 -2.606591 3.560586 0.481571 26 6 0 -3.904896 2.770579 0.325951 27 6 0 -2.785335 -2.386458 0.487283 28 6 0 -3.998666 -0.610479 -0.418137 29 6 0 -5.034125 -2.829139 -0.144074 30 6 0 -5.096852 -1.426674 -0.580870 31 6 0 -5.640248 0.475736 -1.385853 32 1 0 3.995276 -1.258158 -2.253315 33 1 0 2.024016 -1.638891 1.714338 34 1 0 7.218370 1.342120 -1.669697 35 1 0 5.693737 -1.347116 1.040683 36 1 0 -1.820296 5.117046 -0.415878 37 1 0 -0.932129 -2.197124 1.383518 38 1 0 -1.591102 -3.769301 1.289835 39 1 0 -1.960745 -0.525636 -0.030731 40 1 0 -0.407917 2.399789 1.955839 41 1 0 -1.866554 1.371481 1.946406 42 1 0 -3.794224 2.406110 -1.821247 43 1 0 -0.701242 2.940535 -0.425663 44 1 0 -2.464010 3.943674 1.502769 45 1 0 -4.760592 3.428276 0.160166 46 1 0 -4.099926 2.151091 1.207136 47 1 0 -6.158011 1.302880 -1.854603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2200998 0.0579770 0.0508280 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4066.5764846064 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67162702 A.U. after 10 cycles Convg = 0.4825D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000139756 RMS 0.000029304 Step number 99 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.08D+00 RLast= 3.38D-02 DXMaxT set to 6.40D-01 Eigenvalues --- 0.00111 0.00264 0.00336 0.00388 0.00449 Eigenvalues --- 0.00500 0.00511 0.00670 0.00847 0.00967 Eigenvalues --- 0.01091 0.01302 0.01592 0.01605 0.01858 Eigenvalues --- 0.02084 0.02303 0.02349 0.02607 0.02930 Eigenvalues --- 0.02968 0.03123 0.03211 0.03551 0.03860 Eigenvalues --- 0.04252 0.04323 0.04557 0.05073 0.05213 Eigenvalues --- 0.05392 0.05603 0.05654 0.05878 0.06008 Eigenvalues --- 0.06390 0.06575 0.06625 0.07537 0.07775 Eigenvalues --- 0.08402 0.08699 0.10400 0.11839 0.11988 Eigenvalues --- 0.13802 0.14179 0.14250 0.14571 0.15129 Eigenvalues --- 0.15404 0.15499 0.15642 0.15891 0.16010 Eigenvalues --- 0.16075 0.16357 0.16631 0.16789 0.16877 Eigenvalues --- 0.17377 0.17775 0.18013 0.18533 0.19585 Eigenvalues --- 0.20449 0.20974 0.21071 0.21423 0.22003 Eigenvalues --- 0.22594 0.23102 0.23917 0.24107 0.24427 Eigenvalues --- 0.24802 0.24879 0.24978 0.25222 0.25882 Eigenvalues --- 0.26209 0.26830 0.27670 0.27772 0.28741 Eigenvalues --- 0.32523 0.33909 0.34066 0.34271 0.34324 Eigenvalues --- 0.34378 0.34401 0.34515 0.37146 0.37903 Eigenvalues --- 0.38366 0.39529 0.40504 0.42145 0.43636 Eigenvalues --- 0.43985 0.44424 0.45742 0.48534 0.50501 Eigenvalues --- 0.51084 0.52039 0.54263 0.55774 0.56326 Eigenvalues --- 0.57786 0.59615 0.61137 0.61463 0.63536 Eigenvalues --- 0.63882 0.65953 0.69567 0.71546 0.76394 Eigenvalues --- 0.77508 0.78087 0.79770 0.80519 0.88424 Eigenvalues --- 0.92146 0.94713 0.96376 0.99136 0.99806 Eigenvalues --- 1.00647 1.01999 1.03417 1.12973 1.36262 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.479 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.72252 -1.38855 0.42765 0.30670 -0.06519 DIIS coeff's: -0.02696 -0.12139 0.09151 0.12137 0.01112 DIIS coeff's: -0.15817 -0.00026 -0.07962 0.34102 -0.18178 Cosine: 0.550 > 0.500 Length: 1.483 GDIIS step was calculated using 15 of the last 73 vectors. Iteration 1 RMS(Cart)= 0.00206386 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01321 0.00010 0.00021 -0.00002 0.00019 3.01340 R2 3.07813 -0.00014 -0.00027 -0.00006 -0.00033 3.07779 R3 2.98831 -0.00002 0.00004 -0.00003 0.00001 2.98831 R4 2.82893 0.00002 0.00003 0.00003 0.00006 2.82899 R5 3.16549 -0.00000 -0.00000 0.00006 0.00006 3.16555 R6 3.01532 0.00007 0.00010 0.00006 0.00016 3.01548 R7 3.01391 -0.00004 0.00013 -0.00012 0.00001 3.01392 R8 2.77998 0.00001 0.00001 0.00001 0.00002 2.78000 R9 3.13616 -0.00008 -0.00008 -0.00003 -0.00012 3.13605 R10 2.99749 0.00003 0.00009 -0.00003 0.00007 2.99756 R11 3.00054 0.00002 -0.00004 -0.00001 -0.00005 3.00049 R12 2.80938 0.00001 -0.00004 0.00001 -0.00003 2.80935 R13 2.74332 0.00002 0.00013 -0.00004 0.00009 2.74341 R14 1.87143 0.00002 -0.00000 0.00001 0.00000 1.87143 R15 1.87298 0.00004 -0.00000 0.00009 0.00009 1.87306 R16 1.85778 -0.00002 -0.00003 -0.00001 -0.00004 1.85773 R17 1.83818 -0.00002 -0.00004 -0.00001 -0.00004 1.83814 R18 2.68242 0.00001 0.00006 -0.00001 0.00005 2.68247 R19 1.83343 -0.00000 0.00001 -0.00000 0.00001 1.83344 R20 2.69956 0.00004 0.00006 -0.00001 0.00005 2.69961 R21 2.71255 0.00005 0.00010 0.00000 0.00010 2.71265 R22 2.30437 0.00002 0.00001 -0.00001 0.00000 2.30437 R23 2.60373 -0.00002 -0.00007 0.00011 0.00004 2.60377 R24 1.91432 -0.00000 0.00005 0.00000 0.00005 1.91437 R25 1.91165 0.00001 0.00005 0.00000 0.00005 1.91171 R26 2.74613 0.00003 -0.00004 0.00002 -0.00001 2.74611 R27 2.59839 0.00000 -0.00003 -0.00002 -0.00004 2.59834 R28 2.63929 0.00000 0.00001 0.00001 0.00001 2.63930 R29 2.63416 0.00009 0.00028 -0.00000 0.00028 2.63444 R30 2.60167 -0.00001 0.00000 0.00001 0.00001 2.60167 R31 1.91515 0.00001 0.00000 0.00001 0.00002 1.91517 R32 2.44900 -0.00005 -0.00006 -0.00005 -0.00012 2.44888 R33 2.67666 -0.00004 0.00002 0.00004 0.00006 2.67673 R34 2.61607 -0.00003 -0.00002 -0.00000 -0.00002 2.61605 R35 2.46408 -0.00002 -0.00001 -0.00001 -0.00002 2.46406 R36 2.88266 0.00002 -0.00002 0.00003 0.00001 2.88267 R37 2.06643 0.00000 -0.00000 -0.00000 -0.00000 2.06642 R38 2.06637 -0.00000 0.00000 -0.00001 -0.00001 2.06635 R39 2.90413 0.00000 -0.00002 0.00000 -0.00002 2.90411 R40 2.07119 -0.00000 -0.00001 0.00000 -0.00001 2.07118 R41 2.92441 -0.00003 -0.00007 -0.00004 -0.00011 2.92430 R42 2.07264 -0.00000 -0.00001 -0.00000 -0.00001 2.07263 R43 2.88697 -0.00002 -0.00004 0.00000 -0.00003 2.88694 R44 2.07864 -0.00000 -0.00000 -0.00001 -0.00002 2.07862 R45 2.06341 -0.00000 0.00001 -0.00002 -0.00000 2.06341 R46 2.06862 0.00000 -0.00002 0.00002 -0.00000 2.06861 R47 2.60390 0.00004 0.00004 -0.00000 0.00004 2.60393 R48 2.77837 -0.00004 -0.00012 -0.00003 -0.00016 2.77821 R49 2.04577 -0.00000 -0.00001 -0.00000 -0.00001 2.04576 A1 1.83344 -0.00002 -0.00012 0.00004 -0.00008 1.83336 A2 1.79289 0.00003 0.00019 -0.00000 0.00019 1.79307 A3 1.97980 0.00000 0.00001 0.00006 0.00007 1.97988 A4 1.84368 -0.00000 -0.00007 0.00002 -0.00004 1.84363 A5 1.91795 -0.00001 -0.00001 -0.00006 -0.00008 1.91787 A6 2.07576 -0.00000 -0.00002 -0.00005 -0.00006 2.07569 A7 1.74473 0.00005 0.00018 0.00004 0.00022 1.74495 A8 1.79786 0.00001 0.00005 -0.00004 0.00000 1.79786 A9 1.96880 -0.00003 -0.00008 -0.00011 -0.00019 1.96860 A10 1.76180 0.00003 0.00001 0.00011 0.00012 1.76192 A11 2.04250 -0.00003 -0.00007 -0.00004 -0.00011 2.04239 A12 2.09879 -0.00001 -0.00004 0.00006 0.00003 2.09881 A13 1.81204 -0.00001 0.00007 0.00004 0.00011 1.81215 A14 1.81271 0.00001 0.00006 0.00007 0.00013 1.81284 A15 1.89162 0.00000 -0.00012 -0.00004 -0.00016 1.89146 A16 1.77394 0.00001 -0.00010 -0.00008 -0.00018 1.77376 A17 2.09063 -0.00000 0.00004 0.00000 0.00004 2.09067 A18 2.05086 -0.00001 0.00006 0.00003 0.00009 2.05095 A19 2.16015 0.00008 -0.00011 0.00033 0.00022 2.16036 A20 1.99491 0.00001 0.00002 0.00008 0.00010 1.99501 A21 2.12518 -0.00010 -0.00044 0.00016 -0.00029 2.12489 A22 1.90871 -0.00001 -0.00013 -0.00001 -0.00013 1.90857 A23 1.94256 -0.00001 -0.00012 -0.00000 -0.00012 1.94244 A24 1.92881 -0.00001 -0.00001 -0.00004 -0.00005 1.92877 A25 1.94546 -0.00000 0.00022 -0.00009 0.00013 1.94559 A26 1.89983 -0.00001 -0.00003 -0.00001 -0.00004 1.89979 A27 1.93192 -0.00001 -0.00008 0.00001 -0.00007 1.93185 A28 2.07508 -0.00003 -0.00022 -0.00021 -0.00042 2.07467 A29 1.96116 -0.00000 0.00004 -0.00018 -0.00013 1.96103 A30 2.00662 -0.00000 -0.00029 -0.00006 -0.00035 2.00627 A31 2.26542 0.00013 -0.00001 0.00006 0.00005 2.26547 A32 2.18501 -0.00012 -0.00006 -0.00004 -0.00009 2.18492 A33 1.82607 -0.00001 0.00001 0.00003 0.00004 1.82611 A34 2.00297 -0.00002 -0.00015 -0.00000 -0.00015 2.00282 A35 2.10592 -0.00000 -0.00033 -0.00002 -0.00034 2.10559 A36 2.09135 0.00002 -0.00026 0.00004 -0.00021 2.09114 A37 2.13587 0.00001 0.00006 -0.00001 0.00005 2.13591 A38 1.83585 -0.00000 -0.00000 0.00001 0.00000 1.83585 A39 1.90898 0.00007 0.00003 0.00007 0.00010 1.90908 A40 1.91419 -0.00004 -0.00016 0.00007 -0.00009 1.91410 A41 1.84846 -0.00000 -0.00002 -0.00006 -0.00008 1.84838 A42 1.93760 -0.00006 0.00010 -0.00007 0.00002 1.93762 A43 1.94336 0.00003 0.00004 -0.00001 0.00003 1.94339 A44 1.90910 0.00001 0.00001 0.00000 0.00001 1.90911 A45 1.89791 0.00007 0.00009 0.00000 0.00009 1.89800 A46 1.83991 -0.00000 -0.00000 0.00005 0.00005 1.83996 A47 1.91037 -0.00002 -0.00001 -0.00003 -0.00004 1.91033 A48 2.00787 -0.00002 -0.00001 0.00003 0.00002 2.00789 A49 1.87372 -0.00003 -0.00002 -0.00008 -0.00010 1.87362 A50 1.93263 0.00001 -0.00003 0.00002 -0.00002 1.93261 A51 1.92752 0.00007 0.00003 0.00000 0.00004 1.92755 A52 1.85291 -0.00002 -0.00005 -0.00003 -0.00007 1.85284 A53 1.87654 -0.00001 -0.00001 -0.00003 -0.00005 1.87650 A54 1.94884 -0.00003 0.00004 -0.00000 0.00003 1.94887 A55 1.91132 -0.00003 -0.00005 0.00001 -0.00004 1.91128 A56 1.94476 0.00002 0.00004 0.00005 0.00009 1.94485 A57 1.95475 -0.00000 -0.00000 0.00004 0.00003 1.95478 A58 1.86588 -0.00004 -0.00004 -0.00008 -0.00012 1.86576 A59 1.94227 0.00001 -0.00002 -0.00001 -0.00003 1.94223 A60 1.77251 0.00004 -0.00004 0.00006 0.00002 1.77253 A61 1.95475 -0.00001 0.00006 -0.00001 0.00005 1.95480 A62 1.96581 0.00001 0.00003 0.00001 0.00004 1.96586 A63 1.78136 -0.00001 -0.00007 -0.00003 -0.00010 1.78126 A64 1.97182 -0.00000 0.00000 -0.00001 -0.00001 1.97181 A65 1.91778 0.00001 0.00001 0.00005 0.00006 1.91784 A66 1.94978 -0.00002 0.00003 0.00002 0.00006 1.94984 A67 1.94127 0.00002 -0.00002 -0.00003 -0.00005 1.94122 A68 1.90019 -0.00000 0.00004 -0.00001 0.00003 1.90023 A69 1.99420 -0.00001 -0.00005 -0.00006 -0.00010 1.99409 A70 2.09817 -0.00000 0.00008 0.00003 0.00012 2.09829 A71 2.19044 0.00001 -0.00003 0.00002 -0.00001 2.19042 A72 2.25905 0.00004 -0.00007 0.00003 -0.00003 2.25901 A73 1.87141 -0.00002 -0.00002 -0.00002 -0.00004 1.87137 A74 2.15268 -0.00002 0.00008 -0.00001 0.00007 2.15275 A75 2.11669 -0.00001 -0.00005 -0.00002 -0.00007 2.11662 A76 2.17581 0.00000 0.00005 0.00002 0.00007 2.17588 A77 1.99067 0.00001 -0.00000 -0.00000 -0.00000 1.99067 A78 1.91668 0.00001 0.00001 0.00001 0.00002 1.91670 A79 2.27662 -0.00003 -0.00001 -0.00002 -0.00003 2.27659 A80 2.08971 0.00002 0.00000 0.00001 0.00001 2.08972 A81 1.97475 0.00002 0.00000 -0.00002 -0.00002 1.97473 A82 2.10642 -0.00001 -0.00001 0.00001 -0.00000 2.10642 A83 2.20199 -0.00001 0.00001 0.00001 0.00002 2.20201 D1 -1.81013 -0.00001 -0.00022 -0.00034 -0.00056 -1.81068 D2 2.54809 -0.00001 -0.00017 -0.00038 -0.00055 2.54754 D3 0.28485 -0.00003 -0.00030 -0.00035 -0.00066 0.28420 D4 -3.12713 -0.00002 -0.00022 -0.00017 -0.00039 -3.12752 D5 -1.23894 -0.00000 -0.00008 -0.00015 -0.00023 -1.23917 D6 1.02049 -0.00001 -0.00015 -0.00024 -0.00039 1.02010 D7 2.72719 -0.00001 -0.00022 0.00005 -0.00017 2.72701 D8 0.80990 0.00000 -0.00015 0.00000 -0.00015 0.80976 D9 -1.35331 0.00001 -0.00006 0.00010 0.00004 -1.35327 D10 -2.62651 -0.00000 0.00009 0.00102 0.00111 -2.62540 D11 -0.81497 0.00004 0.00017 0.00113 0.00130 -0.81367 D12 1.47406 0.00001 0.00011 0.00110 0.00120 1.47526 D13 -2.12305 0.00000 -0.00019 -0.00021 -0.00040 -2.12345 D14 2.31930 -0.00003 -0.00029 -0.00020 -0.00048 2.31882 D15 0.00798 -0.00002 -0.00020 -0.00034 -0.00054 0.00744 D16 0.81242 -0.00003 0.00042 -0.00124 -0.00082 0.81161 D17 2.61076 0.00004 0.00063 -0.00118 -0.00055 2.61021 D18 -1.39594 0.00001 0.00052 -0.00109 -0.00057 -1.39651 D19 -1.33884 0.00002 0.00041 0.00017 0.00058 -1.33826 D20 3.09526 0.00001 0.00047 0.00023 0.00069 3.09596 D21 0.90173 0.00001 0.00043 0.00017 0.00060 0.90233 D22 0.84996 -0.00001 -0.00078 0.00043 -0.00035 0.84961 D23 2.72814 0.00000 -0.00072 0.00048 -0.00024 2.72790 D24 -1.26184 -0.00000 -0.00070 0.00045 -0.00025 -1.26209 D25 -1.81545 0.00001 0.00292 0.00027 0.00319 -1.81226 D26 2.59008 0.00001 0.00285 0.00024 0.00309 2.59317 D27 0.27281 0.00002 0.00284 0.00028 0.00313 0.27594 D28 2.17568 -0.00009 0.00103 -0.00049 0.00054 2.17622 D29 0.04688 -0.00004 0.00100 -0.00049 0.00051 0.04739 D30 -2.01141 -0.00002 0.00108 -0.00050 0.00058 -2.01083 D31 -1.17224 0.00002 0.00046 0.00022 0.00068 -1.17156 D32 -3.09916 -0.00001 0.00053 0.00017 0.00071 -3.09845 D33 1.03080 0.00000 0.00053 0.00022 0.00075 1.03155 D34 -2.44738 -0.00002 0.00006 0.00008 0.00014 -2.44725 D35 -0.28550 -0.00001 0.00009 0.00015 0.00024 -0.28526 D36 1.79380 -0.00001 0.00004 0.00019 0.00023 1.79403 D37 1.98626 0.00002 -0.00027 -0.00013 -0.00040 1.98587 D38 -0.12919 0.00002 -0.00030 -0.00011 -0.00041 -0.12960 D39 -2.21245 0.00002 -0.00032 -0.00014 -0.00046 -2.21291 D40 0.54841 0.00002 -0.00021 0.00060 0.00039 0.54879 D41 -2.62128 0.00003 -0.00017 0.00056 0.00039 -2.62088 D42 2.96499 -0.00001 -0.00090 0.00001 -0.00089 2.96410 D43 -0.20470 -0.00001 -0.00086 -0.00002 -0.00088 -0.20558 D44 0.47521 0.00002 0.00063 -0.00020 0.00043 0.47564 D45 -1.58308 -0.00001 0.00058 -0.00029 0.00029 -1.58279 D46 2.54048 0.00001 0.00065 -0.00028 0.00038 2.54086 D47 -2.80994 0.00003 0.00020 0.00021 0.00041 -2.80953 D48 1.41495 -0.00000 0.00015 0.00012 0.00027 1.41521 D49 -0.74468 0.00002 0.00022 0.00013 0.00035 -0.74432 D50 -0.13523 0.00000 -0.00032 0.00035 0.00002 -0.13521 D51 3.01660 -0.00000 -0.00025 0.00011 -0.00013 3.01646 D52 3.12749 0.00001 0.00005 0.00001 0.00005 3.12754 D53 -0.00386 0.00000 0.00012 -0.00023 -0.00011 -0.00397 D54 -3.02176 -0.00002 0.00026 -0.00015 0.00011 -3.02165 D55 0.12646 -0.00001 0.00023 -0.00014 0.00008 0.12655 D56 0.00598 0.00000 -0.00008 0.00018 0.00010 0.00608 D57 -3.12898 0.00000 -0.00011 0.00018 0.00007 -3.12890 D58 3.00784 0.00000 -0.00076 0.00013 -0.00063 3.00721 D59 -0.10393 -0.00000 -0.00080 0.00016 -0.00064 -0.10457 D60 0.29335 0.00002 0.00104 0.00008 0.00112 0.29447 D61 -2.81842 0.00002 0.00100 0.00011 0.00111 -2.81731 D62 -3.07016 -0.00000 0.00088 -0.00035 0.00053 -3.06963 D63 0.05973 0.00001 0.00079 -0.00008 0.00071 0.06044 D64 -0.35182 -0.00003 -0.00092 -0.00031 -0.00123 -0.35306 D65 2.77806 -0.00002 -0.00101 -0.00004 -0.00105 2.77701 D66 -3.01940 -0.00001 -0.00001 -0.00010 -0.00011 -3.01951 D67 0.09073 -0.00000 0.00003 -0.00013 -0.00010 0.09063 D68 3.11922 0.00001 0.00055 0.00015 0.00071 3.11993 D69 -0.02748 0.00001 0.00072 0.00001 0.00073 -0.02674 D70 0.00273 0.00000 0.00008 -0.00010 -0.00002 0.00271 D71 -3.11859 -0.00000 0.00008 -0.00007 0.00001 -3.11858 D72 -0.00540 -0.00000 -0.00000 -0.00005 -0.00005 -0.00546 D73 3.12912 -0.00000 0.00003 -0.00006 -0.00002 3.12910 D74 0.86960 0.00005 0.00132 0.00001 0.00133 0.87093 D75 2.92704 0.00005 0.00130 -0.00002 0.00128 2.92833 D76 -1.19371 0.00003 0.00134 0.00005 0.00139 -1.19231 D77 2.98427 0.00001 0.00119 0.00011 0.00130 2.98557 D78 -1.24147 0.00001 0.00118 0.00008 0.00125 -1.24022 D79 0.92096 -0.00001 0.00122 0.00014 0.00136 0.92232 D80 -1.16731 -0.00000 0.00131 0.00005 0.00135 -1.16595 D81 0.89013 0.00000 0.00129 0.00002 0.00130 0.89144 D82 3.05257 -0.00002 0.00133 0.00008 0.00141 3.05398 D83 0.58271 0.00000 0.00016 -0.00015 0.00001 0.58272 D84 2.67891 -0.00002 0.00016 -0.00014 0.00001 2.67892 D85 -1.47849 -0.00002 0.00022 -0.00013 0.00009 -1.47840 D86 2.67335 0.00007 0.00026 -0.00009 0.00017 2.67353 D87 -1.51363 0.00005 0.00026 -0.00008 0.00017 -1.51346 D88 0.61215 0.00005 0.00032 -0.00007 0.00026 0.61241 D89 -1.48173 0.00002 0.00019 -0.00016 0.00004 -1.48169 D90 0.61447 -0.00000 0.00019 -0.00015 0.00004 0.61451 D91 2.74026 -0.00000 0.00025 -0.00013 0.00012 2.74038 D92 -1.49874 0.00002 0.00046 0.00007 0.00053 -1.49821 D93 0.48659 -0.00001 0.00039 0.00003 0.00042 0.48700 D94 2.58821 0.00002 0.00043 0.00007 0.00051 2.58872 D95 2.68275 -0.00004 0.00043 0.00009 0.00051 2.68326 D96 -1.61511 -0.00007 0.00036 0.00004 0.00040 -1.61471 D97 0.48651 -0.00004 0.00041 0.00009 0.00049 0.48700 D98 0.53927 0.00000 0.00044 0.00004 0.00048 0.53975 D99 2.52460 -0.00002 0.00037 -0.00000 0.00037 2.52497 D100 -1.65696 0.00001 0.00042 0.00004 0.00046 -1.65650 D101 1.41558 -0.00001 -0.00037 0.00011 -0.00026 1.41532 D102 -0.69597 0.00001 -0.00034 0.00012 -0.00022 -0.69619 D103 -2.82324 0.00001 -0.00041 0.00014 -0.00027 -2.82351 D104 -0.63520 -0.00001 -0.00033 0.00007 -0.00026 -0.63547 D105 -2.74675 0.00001 -0.00031 0.00009 -0.00022 -2.74697 D106 1.40916 0.00001 -0.00037 0.00011 -0.00027 1.40889 D107 -2.72902 -0.00002 -0.00040 0.00004 -0.00036 -2.72938 D108 1.44262 -0.00001 -0.00037 0.00006 -0.00032 1.44230 D109 -0.68465 -0.00001 -0.00044 0.00008 -0.00036 -0.68502 D110 0.00087 -0.00000 -0.00013 0.00021 0.00008 0.00095 D111 3.12469 0.00000 -0.00013 0.00019 0.00006 3.12475 D112 -3.13125 -0.00001 -0.00006 -0.00001 -0.00006 -3.13132 D113 -0.00744 -0.00001 -0.00006 -0.00003 -0.00009 -0.00753 D114 -0.03914 0.00000 -0.00053 -0.00011 -0.00064 -0.03977 D115 3.12443 -0.00000 -0.00053 -0.00008 -0.00061 3.12382 D116 3.10776 0.00000 -0.00070 0.00003 -0.00067 3.10710 D117 -0.01186 -0.00000 -0.00070 0.00006 -0.00064 -0.01250 Item Value Threshold Converged? Maximum Force 0.000140 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.008117 0.010000 YES RMS Displacement 0.002064 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5945 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.6289 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.5813 -DE/DX = 0.0 ! ! R4 R(1,13) 1.497 -DE/DX = 0.0 ! ! R5 R(2,4) 1.6751 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5956 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.5949 -DE/DX = 0.0 ! ! R8 R(2,14) 1.4711 -DE/DX = 0.0 ! ! R9 R(3,5) 1.6596 -DE/DX = -0.0001 ! ! R10 R(3,9) 1.5862 -DE/DX = 0.0 ! ! R11 R(3,10) 1.5878 -DE/DX = 0.0 ! ! R12 R(3,15) 1.4867 -DE/DX = 0.0 ! ! R13 R(6,22) 1.4517 -DE/DX = 0.0 ! ! R14 R(7,32) 0.9903 -DE/DX = 0.0 ! ! R15 R(8,33) 0.9911 -DE/DX = 0.0 ! ! R16 R(9,35) 0.9831 -DE/DX = 0.0 ! ! R17 R(10,34) 0.9727 -DE/DX = 0.0 ! ! R18 R(11,25) 1.4195 -DE/DX = 0.0 ! ! R19 R(11,36) 0.9702 -DE/DX = 0.0 ! ! R20 R(12,23) 1.4285 -DE/DX = 0.0 ! ! R21 R(12,24) 1.4354 -DE/DX = 0.0 ! ! R22 R(16,29) 1.2194 -DE/DX = 0.0 ! ! R23 R(17,27) 1.3778 -DE/DX = 0.0 ! ! R24 R(17,37) 1.013 -DE/DX = 0.0 ! ! R25 R(17,38) 1.0116 -DE/DX = 0.0 ! ! R26 R(18,23) 1.4532 -DE/DX = 0.0 ! ! R27 R(18,28) 1.375 -DE/DX = 0.0 ! ! R28 R(18,31) 1.3966 -DE/DX = 0.0 ! ! R29 R(19,27) 1.3939 -DE/DX = 0.0001 ! ! R30 R(19,28) 1.3767 -DE/DX = 0.0 ! ! R31 R(19,39) 1.0135 -DE/DX = 0.0 ! ! R32 R(20,27) 1.296 -DE/DX = -0.0001 ! ! R33 R(20,29) 1.4164 -DE/DX = 0.0 ! ! R34 R(21,30) 1.3844 -DE/DX = 0.0 ! ! R35 R(21,31) 1.3039 -DE/DX = 0.0 ! ! R36 R(22,24) 1.5254 -DE/DX = 0.0 ! ! R37 R(22,40) 1.0935 -DE/DX = 0.0 ! ! R38 R(22,41) 1.0935 -DE/DX = 0.0 ! ! R39 R(23,26) 1.5368 -DE/DX = 0.0 ! ! R40 R(23,42) 1.096 -DE/DX = 0.0 ! ! R41 R(24,25) 1.5475 -DE/DX = 0.0 ! ! R42 R(24,43) 1.0968 -DE/DX = 0.0 ! ! R43 R(25,26) 1.5277 -DE/DX = 0.0 ! ! R44 R(25,44) 1.1 -DE/DX = 0.0 ! ! R45 R(26,45) 1.0919 -DE/DX = 0.0 ! ! R46 R(26,46) 1.0947 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3779 -DE/DX = 0.0 ! ! R48 R(29,30) 1.4702 -DE/DX = 0.0 ! ! R49 R(31,47) 1.0826 -DE/DX = 0.0 ! ! A1 A(4,1,5) 105.0482 -DE/DX = 0.0 ! ! A2 A(4,1,7) 102.7248 -DE/DX = 0.0 ! ! A3 A(4,1,13) 113.4343 -DE/DX = 0.0 ! ! A4 A(5,1,7) 105.635 -DE/DX = 0.0 ! ! A5 A(5,1,13) 109.8903 -DE/DX = 0.0 ! ! A6 A(7,1,13) 118.932 -DE/DX = 0.0 ! ! A7 A(4,2,6) 99.9655 -DE/DX = 0.0001 ! ! A8 A(4,2,8) 103.0095 -DE/DX = 0.0 ! ! A9 A(4,2,14) 112.8038 -DE/DX = 0.0 ! ! A10 A(6,2,8) 100.9437 -DE/DX = 0.0 ! ! A11 A(6,2,14) 117.0267 -DE/DX = 0.0 ! ! A12 A(8,2,14) 120.2516 -DE/DX = 0.0 ! ! A13 A(5,3,9) 103.8222 -DE/DX = 0.0 ! ! A14 A(5,3,10) 103.8609 -DE/DX = 0.0 ! ! A15 A(5,3,15) 108.3816 -DE/DX = 0.0 ! ! A16 A(9,3,10) 101.6392 -DE/DX = 0.0 ! ! A17 A(9,3,15) 119.7844 -DE/DX = 0.0 ! ! A18 A(10,3,15) 117.5056 -DE/DX = 0.0 ! ! A19 A(1,4,2) 123.7672 -DE/DX = 0.0001 ! ! A20 A(1,5,3) 114.2999 -DE/DX = 0.0 ! ! A21 A(2,6,22) 121.7639 -DE/DX = -0.0001 ! ! A22 A(1,7,32) 109.3608 -DE/DX = 0.0 ! ! A23 A(2,8,33) 111.3003 -DE/DX = 0.0 ! ! A24 A(3,9,35) 110.5128 -DE/DX = 0.0 ! ! A25 A(3,10,34) 111.4666 -DE/DX = 0.0 ! ! A26 A(25,11,36) 108.8523 -DE/DX = 0.0 ! ! A27 A(23,12,24) 110.691 -DE/DX = 0.0 ! ! A28 A(27,17,37) 118.8936 -DE/DX = 0.0 ! ! A29 A(27,17,38) 112.366 -DE/DX = 0.0 ! ! A30 A(37,17,38) 114.9709 -DE/DX = 0.0 ! ! A31 A(23,18,28) 129.799 -DE/DX = 0.0001 ! ! A32 A(23,18,31) 125.192 -DE/DX = -0.0001 ! ! A33 A(28,18,31) 104.6262 -DE/DX = 0.0 ! ! A34 A(27,19,28) 114.7615 -DE/DX = 0.0 ! ! A35 A(27,19,39) 120.6605 -DE/DX = 0.0 ! ! A36 A(28,19,39) 119.8254 -DE/DX = 0.0 ! ! A37 A(27,20,29) 122.3763 -DE/DX = 0.0 ! ! A38 A(30,21,31) 105.1862 -DE/DX = 0.0 ! ! A39 A(6,22,24) 109.3768 -DE/DX = 0.0001 ! ! A40 A(6,22,40) 109.675 -DE/DX = 0.0 ! ! A41 A(6,22,41) 105.9087 -DE/DX = 0.0 ! ! A42 A(24,22,40) 111.0162 -DE/DX = -0.0001 ! ! A43 A(24,22,41) 111.3466 -DE/DX = 0.0 ! ! A44 A(40,22,41) 109.3834 -DE/DX = 0.0 ! ! A45 A(12,23,18) 108.7422 -DE/DX = 0.0001 ! ! A46 A(12,23,26) 105.4188 -DE/DX = 0.0 ! ! A47 A(12,23,42) 109.4563 -DE/DX = 0.0 ! ! A48 A(18,23,26) 115.0425 -DE/DX = 0.0 ! ! A49 A(18,23,42) 107.3564 -DE/DX = 0.0 ! ! A50 A(26,23,42) 110.7317 -DE/DX = 0.0 ! ! A51 A(12,24,22) 110.4387 -DE/DX = 0.0001 ! ! A52 A(12,24,25) 106.164 -DE/DX = 0.0 ! ! A53 A(12,24,43) 107.518 -DE/DX = 0.0 ! ! A54 A(22,24,25) 111.6601 -DE/DX = 0.0 ! ! A55 A(22,24,43) 109.5106 -DE/DX = 0.0 ! ! A56 A(25,24,43) 111.4263 -DE/DX = 0.0 ! ! A57 A(11,25,24) 111.999 -DE/DX = 0.0 ! ! A58 A(11,25,26) 106.907 -DE/DX = 0.0 ! ! A59 A(11,25,44) 111.2837 -DE/DX = 0.0 ! ! A60 A(24,25,26) 101.5572 -DE/DX = 0.0 ! ! A61 A(24,25,44) 111.9987 -DE/DX = 0.0 ! ! A62 A(26,25,44) 112.6328 -DE/DX = 0.0 ! ! A63 A(23,26,25) 102.0646 -DE/DX = 0.0 ! ! A64 A(23,26,45) 112.9769 -DE/DX = 0.0 ! ! A65 A(23,26,46) 109.8805 -DE/DX = 0.0 ! ! A66 A(25,26,45) 111.7142 -DE/DX = 0.0 ! ! A67 A(25,26,46) 111.2264 -DE/DX = 0.0 ! ! A68 A(45,26,46) 108.873 -DE/DX = 0.0 ! ! A69 A(17,27,19) 114.2591 -DE/DX = 0.0 ! ! A70 A(17,27,20) 120.2162 -DE/DX = 0.0 ! ! A71 A(19,27,20) 125.5029 -DE/DX = 0.0 ! ! A72 A(18,28,19) 129.4338 -DE/DX = 0.0 ! ! A73 A(18,28,30) 107.2239 -DE/DX = 0.0 ! ! A74 A(19,28,30) 123.3397 -DE/DX = 0.0 ! ! A75 A(16,29,20) 121.2776 -DE/DX = 0.0 ! ! A76 A(16,29,30) 124.6646 -DE/DX = 0.0 ! ! A77 A(20,29,30) 114.0571 -DE/DX = 0.0 ! ! A78 A(21,30,28) 109.8179 -DE/DX = 0.0 ! ! A79 A(21,30,29) 130.4407 -DE/DX = 0.0 ! ! A80 A(28,30,29) 119.7317 -DE/DX = 0.0 ! ! A81 A(18,31,21) 113.1448 -DE/DX = 0.0 ! ! A82 A(18,31,47) 120.6892 -DE/DX = 0.0 ! ! A83 A(21,31,47) 126.1647 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) -103.7126 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) 145.9948 -DE/DX = 0.0 ! ! D3 D(13,1,4,2) 16.3209 -DE/DX = 0.0 ! ! D4 D(4,1,5,3) -179.1714 -DE/DX = 0.0 ! ! D5 D(7,1,5,3) -70.9859 -DE/DX = 0.0 ! ! D6 D(13,1,5,3) 58.47 -DE/DX = 0.0 ! ! D7 D(4,1,7,32) 156.2562 -DE/DX = 0.0 ! ! D8 D(5,1,7,32) 46.4041 -DE/DX = 0.0 ! ! D9 D(13,1,7,32) -77.539 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -150.4878 -DE/DX = 0.0 ! ! D11 D(8,2,4,1) -46.6941 -DE/DX = 0.0 ! ! D12 D(14,2,4,1) 84.4573 -DE/DX = 0.0 ! ! D13 D(4,2,6,22) -121.6417 -DE/DX = 0.0 ! ! D14 D(8,2,6,22) 132.8861 -DE/DX = 0.0 ! ! D15 D(14,2,6,22) 0.4574 -DE/DX = 0.0 ! ! D16 D(4,2,8,33) 46.5485 -DE/DX = 0.0 ! ! D17 D(6,2,8,33) 149.5855 -DE/DX = 0.0 ! ! D18 D(14,2,8,33) -79.9816 -DE/DX = 0.0 ! ! D19 D(9,3,5,1) -76.7101 -DE/DX = 0.0 ! ! D20 D(10,3,5,1) 177.3455 -DE/DX = 0.0 ! ! D21 D(15,3,5,1) 51.6655 -DE/DX = 0.0 ! ! D22 D(5,3,9,35) 48.6992 -DE/DX = 0.0 ! ! D23 D(10,3,9,35) 156.3111 -DE/DX = 0.0 ! ! D24 D(15,3,9,35) -72.2979 -DE/DX = 0.0 ! ! D25 D(5,3,10,34) -104.0175 -DE/DX = 0.0 ! ! D26 D(9,3,10,34) 148.4007 -DE/DX = 0.0 ! ! D27 D(15,3,10,34) 15.6309 -DE/DX = 0.0 ! ! D28 D(2,6,22,24) 124.6572 -DE/DX = -0.0001 ! ! D29 D(2,6,22,40) 2.6862 -DE/DX = 0.0 ! ! D30 D(2,6,22,41) -115.2453 -DE/DX = 0.0 ! ! D31 D(36,11,25,24) -67.1644 -DE/DX = 0.0 ! ! D32 D(36,11,25,26) -177.5686 -DE/DX = 0.0 ! ! D33 D(36,11,25,44) 59.0605 -DE/DX = 0.0 ! ! D34 D(24,12,23,18) -140.2247 -DE/DX = 0.0 ! ! D35 D(24,12,23,26) -16.3581 -DE/DX = 0.0 ! ! D36 D(24,12,23,42) 102.7774 -DE/DX = 0.0 ! ! D37 D(23,12,24,22) 113.8044 -DE/DX = 0.0 ! ! D38 D(23,12,24,25) -7.4021 -DE/DX = 0.0 ! ! D39 D(23,12,24,43) -126.7641 -DE/DX = 0.0 ! ! D40 D(37,17,27,19) 31.4215 -DE/DX = 0.0 ! ! D41 D(37,17,27,20) -150.1882 -DE/DX = 0.0 ! ! D42 D(38,17,27,19) 169.8813 -DE/DX = 0.0 ! ! D43 D(38,17,27,20) -11.7283 -DE/DX = 0.0 ! ! D44 D(28,18,23,12) 27.2277 -DE/DX = 0.0 ! ! D45 D(28,18,23,26) -90.7039 -DE/DX = 0.0 ! ! D46 D(28,18,23,42) 145.5588 -DE/DX = 0.0 ! ! D47 D(31,18,23,12) -160.9979 -DE/DX = 0.0 ! ! D48 D(31,18,23,26) 81.0705 -DE/DX = 0.0 ! ! D49 D(31,18,23,42) -42.6668 -DE/DX = 0.0 ! ! D50 D(23,18,28,19) -7.7484 -DE/DX = 0.0 ! ! D51 D(23,18,28,30) 172.8382 -DE/DX = 0.0 ! ! D52 D(31,18,28,19) 179.192 -DE/DX = 0.0 ! ! D53 D(31,18,28,30) -0.2214 -DE/DX = 0.0 ! ! D54 D(23,18,31,21) -173.1343 -DE/DX = 0.0 ! ! D55 D(23,18,31,47) 7.2459 -DE/DX = 0.0 ! ! D56 D(28,18,31,21) 0.3427 -DE/DX = 0.0 ! ! D57 D(28,18,31,47) -179.2771 -DE/DX = 0.0 ! ! D58 D(28,19,27,17) 172.3366 -DE/DX = 0.0 ! ! D59 D(28,19,27,20) -5.9548 -DE/DX = 0.0 ! ! D60 D(39,19,27,17) 16.8079 -DE/DX = 0.0 ! ! D61 D(39,19,27,20) -161.4835 -DE/DX = 0.0 ! ! D62 D(27,19,28,18) -175.9072 -DE/DX = 0.0 ! ! D63 D(27,19,28,30) 3.4221 -DE/DX = 0.0 ! ! D64 D(39,19,28,18) -20.1581 -DE/DX = 0.0 ! ! D65 D(39,19,28,30) 159.1713 -DE/DX = 0.0 ! ! D66 D(29,20,27,17) -172.9989 -DE/DX = 0.0 ! ! D67 D(29,20,27,19) 5.1985 -DE/DX = 0.0 ! ! D68 D(27,20,29,16) 178.7181 -DE/DX = 0.0 ! ! D69 D(27,20,29,30) -1.5744 -DE/DX = 0.0 ! ! D70 D(31,21,30,28) 0.1562 -DE/DX = 0.0 ! ! D71 D(31,21,30,29) -178.6818 -DE/DX = 0.0 ! ! D72 D(30,21,31,18) -0.3096 -DE/DX = 0.0 ! ! D73 D(30,21,31,47) 179.2854 -DE/DX = 0.0 ! ! D74 D(6,22,24,12) 49.8246 -DE/DX = 0.0001 ! ! D75 D(6,22,24,25) 167.7073 -DE/DX = 0.0001 ! ! D76 D(6,22,24,43) -68.3943 -DE/DX = 0.0 ! ! D77 D(40,22,24,12) 170.9861 -DE/DX = 0.0 ! ! D78 D(40,22,24,25) -71.1312 -DE/DX = 0.0 ! ! D79 D(40,22,24,43) 52.7671 -DE/DX = 0.0 ! ! D80 D(41,22,24,12) -66.8818 -DE/DX = 0.0 ! ! D81 D(41,22,24,25) 51.0009 -DE/DX = 0.0 ! ! D82 D(41,22,24,43) 174.8993 -DE/DX = 0.0 ! ! D83 D(12,23,26,25) 33.3869 -DE/DX = 0.0 ! ! D84 D(12,23,26,45) 153.4901 -DE/DX = 0.0 ! ! D85 D(12,23,26,46) -84.7113 -DE/DX = 0.0 ! ! D86 D(18,23,26,25) 153.1719 -DE/DX = 0.0001 ! ! D87 D(18,23,26,45) -86.7249 -DE/DX = 0.0 ! ! D88 D(18,23,26,46) 35.0737 -DE/DX = 0.0 ! ! D89 D(42,23,26,25) -84.8967 -DE/DX = 0.0 ! ! D90 D(42,23,26,45) 35.2065 -DE/DX = 0.0 ! ! D91 D(42,23,26,46) 157.0051 -DE/DX = 0.0 ! ! D92 D(12,24,25,11) -85.8717 -DE/DX = 0.0 ! ! D93 D(12,24,25,26) 27.8793 -DE/DX = 0.0 ! ! D94 D(12,24,25,44) 148.2935 -DE/DX = 0.0 ! ! D95 D(22,24,25,11) 153.71 -DE/DX = 0.0 ! ! D96 D(22,24,25,26) -92.539 -DE/DX = -0.0001 ! ! D97 D(22,24,25,44) 27.8751 -DE/DX = 0.0 ! ! D98 D(43,24,25,11) 30.898 -DE/DX = 0.0 ! ! D99 D(43,24,25,26) 144.649 -DE/DX = 0.0 ! ! D100 D(43,24,25,44) -94.9369 -DE/DX = 0.0 ! ! D101 D(11,25,26,23) 81.1069 -DE/DX = 0.0 ! ! D102 D(11,25,26,45) -39.876 -DE/DX = 0.0 ! ! D103 D(11,25,26,46) -161.7596 -DE/DX = 0.0 ! ! D104 D(24,25,26,23) -36.3946 -DE/DX = 0.0 ! ! D105 D(24,25,26,45) -157.3774 -DE/DX = 0.0 ! ! D106 D(24,25,26,46) 80.739 -DE/DX = 0.0 ! ! D107 D(44,25,26,23) -156.3613 -DE/DX = 0.0 ! ! D108 D(44,25,26,45) 82.6558 -DE/DX = 0.0 ! ! D109 D(44,25,26,46) -39.2278 -DE/DX = 0.0 ! ! D110 D(18,28,30,21) 0.0501 -DE/DX = 0.0 ! ! D111 D(18,28,30,29) 179.0317 -DE/DX = 0.0 ! ! D112 D(19,28,30,21) -179.4076 -DE/DX = 0.0 ! ! D113 D(19,28,30,29) -0.4261 -DE/DX = 0.0 ! ! D114 D(16,29,30,21) -2.2423 -DE/DX = 0.0 ! ! D115 D(16,29,30,28) 179.0166 -DE/DX = 0.0 ! ! D116 D(20,29,30,21) 178.0616 -DE/DX = 0.0 ! ! D117 D(20,29,30,28) -0.6795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884038 0.000000 3 P 2.762664 5.256714 0.000000 4 O 1.594523 1.675108 4.092267 0.000000 5 O 1.628874 3.761062 1.659587 2.558204 0.000000 6 O 3.987987 1.595638 6.543085 2.505425 4.979338 7 O 1.581343 4.017340 3.256163 2.480717 2.557787 8 O 3.142445 1.594892 5.586299 2.559785 4.386663 9 O 3.295895 5.377320 1.586205 4.627980 2.555016 10 O 4.061802 6.194016 1.587820 5.100710 2.556945 11 O 7.910811 6.061213 9.890066 6.370640 8.263222 12 O 5.933157 4.245815 8.392317 4.445182 6.811690 13 O 1.497006 3.145594 3.162478 2.584985 2.559974 14 O 3.613223 1.471101 5.377457 2.623032 3.916836 15 O 3.070646 5.908129 1.486658 4.518619 2.553515 16 O 9.750856 8.359223 12.474598 8.849084 11.259338 17 N 5.501684 4.247438 8.187577 4.811883 7.049193 18 N 7.753157 6.024436 10.374525 6.384540 8.862714 19 N 6.164555 4.446520 8.918367 4.987527 7.516210 20 N 7.602747 6.216340 10.327771 6.759349 9.132020 21 N 9.466142 7.856381 12.158367 8.244541 10.737052 22 C 5.219671 2.663136 7.583180 3.661012 5.954326 23 C 7.345198 5.543694 9.819115 5.863653 8.238936 24 C 5.768745 3.736216 8.050055 4.183519 6.402784 25 C 7.270605 5.083003 9.456577 5.680728 7.800081 26 C 7.984165 5.771443 10.388902 6.415981 8.750767 27 C 6.411148 4.932444 9.158575 5.494246 7.905279 28 C 7.307498 5.608305 10.028146 6.062002 8.589047 29 C 8.642428 7.180893 11.384237 7.677569 10.120847 30 C 8.450574 6.852938 11.186098 7.303829 9.808500 31 C 9.069601 7.405851 11.691564 7.742876 10.205231 32 H 2.125958 4.860818 2.782824 3.326260 2.613114 33 H 2.657065 2.162052 4.897068 2.623314 3.911009 34 H 4.551126 6.812793 2.144253 5.567878 3.099075 35 H 2.868754 4.796377 2.139016 4.195486 2.627153 36 H 7.667921 5.944069 9.440661 6.173744 7.836084 37 H 4.860263 3.329478 7.537253 4.096385 6.339927 38 H 6.072514 4.982785 8.657467 5.570451 7.646181 39 H 5.279745 3.594766 8.012385 4.030202 6.570299 40 H 5.297376 2.680441 7.399384 3.800577 5.777827 41 H 5.992615 3.298280 8.449515 4.495142 6.855787 42 H 7.843723 6.307215 10.196640 6.405596 8.643008 43 H 5.338267 3.711303 7.394644 3.806158 5.757454 44 H 7.567978 5.151844 9.665567 5.987182 8.009897 45 H 9.025987 6.842609 11.383762 7.456380 9.742524 46 H 8.050434 5.621734 10.544727 6.502898 8.918267 47 H 9.767861 8.121227 12.312653 8.401482 10.803125 6 7 8 9 10 6 O 0.000000 7 O 4.683120 0.000000 8 O 2.460895 4.188722 0.000000 9 O 6.854025 4.185711 5.414415 0.000000 10 O 7.467197 4.569186 6.781441 2.460379 0.000000 11 O 4.877302 8.207491 7.314358 10.631716 10.244731 12 O 2.756759 6.024942 5.085003 9.067907 9.183318 13 O 4.451843 2.651814 2.722681 2.956635 4.588048 14 O 2.616007 4.974819 2.659303 5.342592 6.006649 15 O 7.004070 2.813532 6.079002 2.658751 2.629009 16 O 7.157313 9.561760 7.794812 12.733993 13.782530 17 N 3.650611 5.698467 3.305055 8.236819 9.542885 18 N 4.449456 7.684198 6.404271 10.968479 11.315389 19 N 3.106914 6.259408 4.320397 9.263861 10.067699 20 N 5.188487 7.570244 5.525304 10.497180 11.655924 21 N 6.343991 9.261484 7.894427 12.686726 13.230150 22 C 1.451703 5.944351 3.700761 7.915448 8.306841 23 C 3.985209 7.382432 6.272625 10.487904 10.594796 24 C 2.429784 6.179819 4.884723 8.646087 8.675417 25 C 3.800074 7.712552 6.206954 10.030416 9.963137 26 C 4.271588 8.284987 6.598794 10.935368 11.056083 27 C 3.910228 6.482086 4.334739 9.350689 10.444791 28 C 4.127649 7.267536 5.655991 10.485509 11.113656 29 C 5.947986 8.509510 6.702898 11.669718 12.656104 30 C 5.430257 8.314729 6.708080 11.610436 12.338162 31 C 5.834643 8.897610 7.703676 12.309626 12.646580 32 H 5.638188 0.990316 4.989735 3.844661 4.096759 33 H 3.301528 3.774730 0.991136 4.598721 6.182038 34 H 7.972278 4.760282 7.453752 3.279280 0.972725 35 H 6.282581 3.889216 4.615416 0.983093 3.309997 36 H 4.968116 8.032694 7.327298 10.206794 9.665290 37 H 2.895181 5.303465 2.362037 7.523415 8.836971 38 H 4.562734 6.272616 3.808533 8.572926 10.072813 39 H 2.227258 5.416170 3.694629 8.422476 9.114130 40 H 2.090965 6.233382 3.912515 7.649889 7.966918 41 H 2.042880 6.717451 3.958003 8.663189 9.247287 42 H 4.813482 7.726173 7.129202 11.000439 10.896944 43 H 2.744923 5.706698 5.062680 8.123982 7.894690 44 H 4.045517 8.207947 6.286008 10.107284 10.106180 45 H 5.358032 9.281977 7.687664 11.969362 11.994087 46 H 4.135239 8.465999 6.255577 10.943229 11.293342 47 H 6.537879 9.565645 8.563441 13.009252 13.179298 11 12 13 14 15 11 O 0.000000 12 O 3.084865 0.000000 13 O 8.887914 6.770309 0.000000 14 O 6.178864 5.063086 3.805343 0.000000 15 O 10.348594 8.593540 3.560671 6.339620 0.000000 16 O 8.882862 6.446976 9.793818 9.559203 12.283386 17 N 7.658582 4.777874 5.283172 5.546613 8.196653 18 N 4.358092 2.342337 8.380815 6.970303 10.425772 19 N 5.688381 2.851394 6.451496 5.629877 8.982788 20 N 7.954610 5.188147 7.546859 7.457460 10.226680 21 N 6.408449 4.567270 9.925742 8.904738 12.068399 22 C 3.750952 2.432420 5.751858 3.029296 8.161496 23 C 2.930441 1.428546 8.133079 6.289488 9.992380 24 C 2.460786 1.435420 6.596940 4.166062 8.489773 25 C 1.419475 2.385807 8.067613 5.259193 9.961049 26 C 2.368575 2.360061 8.683084 6.206931 10.759620 27 C 7.070358 4.213021 6.420310 6.191389 9.141422 28 C 5.399850 2.863854 7.729077 6.702782 10.041817 29 C 7.825970 5.286414 8.744931 8.380501 11.251203 30 C 6.522062 4.185456 8.776484 7.978844 11.109558 31 C 5.190928 3.665419 9.683574 8.354326 11.668562 32 H 9.050377 6.969195 2.999739 5.685185 1.976118 33 H 8.108937 5.872872 1.862530 3.054189 5.366398 34 H 10.468721 9.459900 5.245413 6.711179 2.679199 35 H 10.367606 8.615297 2.153200 4.896368 2.985735 36 H 0.970211 3.572320 8.699086 5.891183 9.976000 37 H 7.267643 4.542303 4.605914 4.574460 7.703038 38 H 8.634344 5.776081 5.639609 6.227152 8.629179 39 H 5.208137 2.255574 5.696281 4.810347 8.119763 40 H 3.976118 3.378473 5.795060 2.474003 8.158821 41 H 4.119178 2.765868 6.336205 3.689816 9.009811 42 H 2.835964 2.070042 8.769119 7.032433 10.294912 43 H 2.572642 2.052114 6.349437 4.029634 7.846137 44 H 2.087669 3.301369 8.249250 5.058850 10.314128 45 H 2.501133 3.297529 9.761540 7.212071 11.746780 46 H 3.313456 2.816693 8.569463 6.059376 10.958573 47 H 5.022371 4.110390 10.483126 8.982455 12.297646 16 17 18 19 20 16 O 0.000000 17 N 4.614684 0.000000 18 N 4.600965 4.799291 0.000000 19 N 4.085085 2.328027 2.488155 0.000000 20 N 2.299294 2.318447 4.092293 2.391808 0.000000 21 N 3.062486 5.452333 2.254441 3.577042 3.766119 22 C 7.452090 4.638962 4.152827 3.514202 5.744713 23 C 6.020684 5.436836 1.453187 3.183525 5.247072 24 C 7.547664 5.389756 3.508575 3.750609 6.131529 25 C 7.958251 6.497777 3.685485 4.611740 6.869346 26 C 6.737970 6.108991 2.522725 3.960905 5.978729 27 C 3.477295 1.377837 3.666475 1.393935 1.295953 28 C 3.597763 3.562074 1.375007 1.376742 2.732777 29 C 1.219420 3.636832 3.609598 2.866545 1.416430 30 C 2.384966 4.093767 2.216158 2.424732 2.421933 31 C 4.271326 5.738038 1.396650 3.549915 4.496443 32 H 10.426134 6.571298 8.636528 7.228612 8.451589 33 H 8.448834 3.856790 7.242886 5.124634 6.157590 34 H 14.151917 10.047432 11.593525 10.473607 12.087303 35 H 11.936952 7.396859 10.402552 8.564354 9.680853 36 H 9.671353 8.066650 5.172243 6.257483 8.592051 37 H 5.464973 1.013014 4.983502 2.536081 3.179980 38 H 4.623026 1.011603 5.630951 3.207103 2.431022 39 H 5.058968 2.525095 2.780881 1.013454 3.272738 40 H 8.475204 5.463205 5.181541 4.567799 6.725527 41 H 6.811902 4.348493 3.858241 3.149765 5.196584 42 H 6.600401 6.318830 2.064776 4.083480 6.039362 43 H 8.410292 5.988054 4.334049 4.540217 6.927924 44 H 8.512013 6.868687 4.518122 5.170702 7.353040 45 H 7.163173 7.078725 3.039676 4.866932 6.710495 46 H 6.233320 5.610590 2.635548 3.592585 5.425712 47 H 5.191981 6.779013 2.160087 4.542458 5.575315 21 22 23 24 25 21 N 0.000000 22 C 6.191820 0.000000 23 C 3.635860 3.389133 0.000000 24 C 5.738225 1.525440 2.355889 0.000000 25 C 5.785413 2.542530 2.382673 1.547530 0.000000 26 C 4.404190 3.205989 1.536800 2.382454 1.527718 27 C 4.087616 4.572474 4.549157 5.049376 5.949732 28 C 2.260215 4.175581 2.561329 3.990316 4.488332 29 C 2.592029 6.257333 4.975487 6.368290 6.863887 30 C 1.384365 5.501231 3.640891 5.333208 5.674764 31 C 1.303936 5.498555 2.530171 4.801454 4.712392 32 H 10.185044 6.879770 8.323388 7.099095 8.618848 33 H 8.695103 4.585261 7.116996 5.694114 7.070841 34 H 13.505394 8.799085 10.853150 9.019409 10.299486 35 H 12.038813 7.418373 10.016645 8.250700 9.658860 36 H 7.291706 3.875261 3.724306 2.688440 1.961184 37 H 5.976474 3.951210 5.367108 4.900440 6.063708 38 H 5.996258 5.549435 6.371343 6.374176 7.443907 39 H 4.322279 2.814304 3.026020 3.051338 4.168546 40 H 7.229511 1.093506 4.299218 2.172366 2.890516 41 H 5.684188 1.093474 3.353219 2.176466 2.735978 42 H 3.947789 4.244639 1.096029 2.962886 2.836593 43 H 6.584340 2.155805 3.115676 1.096795 2.199520 44 H 6.509870 2.618654 3.353785 2.209083 1.099969 45 H 4.570369 4.248592 2.205471 3.345530 2.181863 46 H 4.251819 3.089302 2.168916 2.798774 2.177882 47 H 2.130312 6.051028 2.801619 5.150274 4.813265 26 27 28 29 30 26 C 0.000000 27 C 5.279629 0.000000 28 C 3.463238 2.333680 0.000000 29 C 5.731748 2.377317 2.463685 0.000000 30 C 4.456459 2.721258 1.377923 1.470249 0.000000 31 C 3.347839 4.455482 2.193428 3.582122 2.135987 32 H 9.235587 7.400042 8.227422 9.404625 9.246203 33 H 7.518181 5.019400 6.471304 7.395117 7.484636 34 H 11.390793 10.891693 11.454298 13.032673 12.669509 35 H 10.469002 8.560440 9.829214 10.894359 10.912038 36 H 3.225178 7.619027 6.127792 8.575805 7.320062 37 H 5.885055 2.067234 3.894490 4.422596 4.668762 38 H 7.003767 1.995629 4.323389 3.846350 4.612778 39 H 3.843433 2.100225 2.076151 3.842478 3.309031 40 H 3.875936 5.542286 5.252709 7.290619 6.562227 41 H 2.956043 4.134646 3.750350 5.661168 4.965039 42 H 2.180722 5.414414 3.333215 5.635433 4.233865 43 H 3.295027 5.792561 4.845901 7.220963 6.198225 44 H 2.199365 6.419115 5.175457 7.428902 6.333566 45 H 1.091909 6.149779 4.150483 6.270776 4.922677 46 H 1.094664 4.778670 3.205937 5.244158 4.122042 47 H 3.462005 5.520017 3.222910 4.611140 3.193575 31 32 33 34 35 31 C 0.000000 32 H 9.828642 0.000000 33 H 8.533684 4.446694 0.000000 34 H 12.890898 4.182152 6.878912 0.000000 35 H 11.733289 3.707169 3.742431 4.111284 0.000000 36 H 6.088894 8.822714 8.059729 9.875202 10.018365 37 H 6.081117 6.195767 3.026526 9.395691 6.688957 38 H 6.447885 7.075830 4.217574 10.606237 7.681011 39 H 4.046954 6.399270 4.490315 9.509515 7.772635 40 H 6.499705 7.105327 4.720546 8.510196 7.218517 41 H 5.113420 7.675527 4.924706 9.778186 8.085116 42 H 2.706236 8.619157 7.919237 11.064912 10.597110 43 H 5.602765 6.559468 5.742628 8.174522 7.837721 44 H 5.518987 9.104373 7.166043 10.515755 9.734208 45 H 3.446950 10.220214 8.609445 12.296177 11.527040 46 H 3.450072 9.440868 7.219687 11.706170 10.401009 47 H 1.082577 10.478889 9.398772 13.377716 12.484754 36 37 38 39 40 36 H 0.000000 37 H 7.584441 0.000000 38 H 9.051472 1.707268 0.000000 39 H 5.657554 2.419096 3.521633 0.000000 40 H 3.873414 4.661969 6.316737 3.862104 0.000000 41 H 4.428519 3.731612 5.189855 2.741713 1.784693 42 H 3.636018 6.296974 7.257292 3.893935 5.072819 43 H 2.447361 5.451787 6.982598 3.708997 2.459674 44 H 2.339311 6.330109 7.765133 4.751803 2.610818 45 H 3.439347 6.913671 7.945246 4.848608 4.819544 46 H 4.077717 5.382659 6.430558 3.643251 3.775358 47 H 5.952609 7.074270 7.514730 4.928186 6.984715 41 42 43 44 45 41 H 0.000000 42 H 4.356785 0.000000 43 H 3.073531 3.435084 0.000000 44 H 2.677676 3.896493 2.798658 0.000000 45 H 3.974483 2.429956 4.130303 2.709706 0.000000 46 H 2.478358 3.054439 3.852311 2.444785 1.778715 47 H 5.733146 2.608777 5.873679 5.647245 3.244901 46 47 46 H 0.000000 47 H 3.785422 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.308533 -0.582847 -0.358048 2 15 0 1.219717 0.343477 1.401625 3 15 0 6.014652 -0.142273 -0.697349 4 8 0 1.989681 0.270479 -0.084246 5 8 0 4.517182 0.508324 -0.399801 6 8 0 -0.282759 0.586360 0.922424 7 8 0 3.111664 -1.058197 -1.853351 8 8 0 1.152041 -1.186622 1.846484 9 8 0 6.426647 -0.794526 0.688606 10 8 0 6.974029 1.121658 -0.754335 11 8 0 -2.651122 4.618327 -0.464003 12 8 0 -2.197539 1.584595 -0.791304 13 8 0 3.584144 -1.608030 0.697446 14 8 0 1.806329 1.350923 2.298886 15 8 0 5.923715 -0.990671 -1.914765 16 8 0 -5.955090 -3.623870 -0.228991 17 7 0 -1.550113 -2.837121 0.899065 18 7 0 -4.329035 0.623041 -0.927972 19 7 0 -2.818435 -1.034341 0.150031 20 7 0 -3.785869 -3.206389 0.408928 21 7 0 -6.119916 -0.720941 -1.190579 22 6 0 -1.039389 1.752403 1.341111 23 6 0 -3.593136 1.875334 -0.883634 24 6 0 -1.548428 2.494468 0.109370 25 6 0 -2.606591 3.560586 0.481571 26 6 0 -3.904896 2.770579 0.325951 27 6 0 -2.785335 -2.386458 0.487283 28 6 0 -3.998666 -0.610479 -0.418137 29 6 0 -5.034125 -2.829139 -0.144074 30 6 0 -5.096852 -1.426674 -0.580870 31 6 0 -5.640248 0.475736 -1.385853 32 1 0 3.995276 -1.258158 -2.253315 33 1 0 2.024016 -1.638891 1.714338 34 1 0 7.218370 1.342120 -1.669697 35 1 0 5.693737 -1.347116 1.040683 36 1 0 -1.820296 5.117046 -0.415878 37 1 0 -0.932129 -2.197124 1.383518 38 1 0 -1.591102 -3.769301 1.289835 39 1 0 -1.960745 -0.525636 -0.030731 40 1 0 -0.407917 2.399789 1.955839 41 1 0 -1.866554 1.371481 1.946406 42 1 0 -3.794224 2.406110 -1.821247 43 1 0 -0.701242 2.940535 -0.425663 44 1 0 -2.464010 3.943674 1.502769 45 1 0 -4.760592 3.428276 0.160166 46 1 0 -4.099926 2.151091 1.207136 47 1 0 -6.158011 1.302880 -1.854603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2200998 0.0579770 0.0508280 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.32074 -77.30985 -77.30121 -19.25353 -19.24902 Alpha occ. eigenvalues -- -19.24825 -19.23895 -19.23521 -19.23328 -19.22830 Alpha occ. eigenvalues -- -19.20098 -19.18992 -19.18531 -19.17410 -19.16099 Alpha occ. eigenvalues -- -19.07377 -14.40660 -14.38822 -14.35010 -14.31604 Alpha occ. eigenvalues -- -14.29154 -10.31694 -10.29871 -10.29782 -10.28933 Alpha occ. eigenvalues -- -10.28846 -10.26504 -10.25208 -10.24431 -10.22842 Alpha occ. eigenvalues -- -10.19174 -6.76487 -6.75460 -6.74575 -4.92962 Alpha occ. eigenvalues -- -4.92856 -4.92650 -4.91932 -4.91805 -4.91628 Alpha occ. eigenvalues -- -4.91059 -4.90921 -4.90715 -1.17658 -1.15335 Alpha occ. eigenvalues -- -1.12972 -1.10284 -1.09485 -1.08949 -1.08147 Alpha occ. eigenvalues -- -1.08009 -1.06198 -1.03473 -1.03376 -1.02077 Alpha occ. eigenvalues -- -1.01177 -0.99925 -0.98114 -0.90985 -0.89465 Alpha occ. eigenvalues -- -0.85825 -0.83278 -0.80936 -0.75749 -0.74197 Alpha occ. eigenvalues -- -0.72206 -0.69589 -0.66710 -0.64894 -0.64438 Alpha occ. eigenvalues -- -0.63878 -0.62843 -0.62075 -0.61268 -0.59804 Alpha occ. eigenvalues -- -0.58511 -0.58090 -0.57302 -0.56254 -0.55423 Alpha occ. eigenvalues -- -0.54931 -0.54064 -0.53652 -0.52721 -0.51841 Alpha occ. eigenvalues -- -0.51503 -0.50102 -0.50004 -0.49439 -0.48689 Alpha occ. eigenvalues -- -0.48512 -0.48079 -0.47223 -0.46158 -0.45821 Alpha occ. eigenvalues -- -0.45275 -0.44844 -0.44708 -0.43825 -0.43111 Alpha occ. eigenvalues -- -0.42801 -0.42602 -0.42173 -0.41549 -0.41158 Alpha occ. eigenvalues -- -0.40675 -0.40534 -0.40239 -0.40059 -0.39816 Alpha occ. eigenvalues -- -0.38621 -0.38215 -0.37199 -0.37125 -0.36658 Alpha occ. eigenvalues -- -0.35899 -0.35786 -0.35534 -0.34766 -0.34541 Alpha occ. eigenvalues -- -0.33825 -0.32117 -0.31322 -0.30717 -0.27009 Alpha occ. eigenvalues -- -0.26747 -0.25209 -0.23385 -0.20885 -0.20416 Alpha virt. eigenvalues -- -0.02414 0.00478 0.00808 0.01828 0.02587 Alpha virt. eigenvalues -- 0.03007 0.03367 0.04199 0.04518 0.05131 Alpha virt. eigenvalues -- 0.06256 0.06571 0.06802 0.07559 0.07812 Alpha virt. eigenvalues -- 0.08241 0.08509 0.09831 0.10011 0.10265 Alpha virt. eigenvalues -- 0.10737 0.11938 0.12341 0.12867 0.13375 Alpha virt. eigenvalues -- 0.14253 0.14546 0.14876 0.15254 0.15876 Alpha virt. eigenvalues -- 0.16547 0.16940 0.17509 0.18345 0.18940 Alpha virt. eigenvalues -- 0.20170 0.20509 0.21035 0.21603 0.22113 Alpha virt. eigenvalues -- 0.22850 0.24174 0.24638 0.25284 0.26188 Alpha virt. eigenvalues -- 0.26560 0.27476 0.28726 0.30033 0.31042 Alpha virt. eigenvalues -- 0.31686 0.32939 0.33609 0.34413 0.35327 Alpha virt. eigenvalues -- 0.35745 0.36618 0.38274 0.39311 0.40802 Alpha virt. eigenvalues -- 0.41299 0.42275 0.43603 0.45628 0.46868 Alpha virt. eigenvalues -- 0.47800 0.48931 0.49599 0.51135 0.52136 Alpha virt. eigenvalues -- 0.52435 0.52755 0.52946 0.54330 0.54748 Alpha virt. eigenvalues -- 0.55173 0.55575 0.57473 0.58153 0.58942 Alpha virt. eigenvalues -- 0.59444 0.60013 0.60254 0.61241 0.62279 Alpha virt. eigenvalues -- 0.62445 0.63267 0.63793 0.64187 0.65231 Alpha virt. eigenvalues -- 0.65478 0.65989 0.67447 0.69565 0.70332 Alpha virt. eigenvalues -- 0.71238 0.71499 0.72350 0.72445 0.73272 Alpha virt. eigenvalues -- 0.73438 0.74697 0.75749 0.76169 0.76915 Alpha virt. eigenvalues -- 0.77121 0.78179 0.78504 0.79531 0.79697 Alpha virt. eigenvalues -- 0.80380 0.80988 0.81501 0.82297 0.83271 Alpha virt. eigenvalues -- 0.83478 0.84376 0.84849 0.85550 0.86360 Alpha virt. eigenvalues -- 0.86742 0.86914 0.87384 0.87512 0.88663 Alpha virt. eigenvalues -- 0.89023 0.89528 0.89790 0.90652 0.91143 Alpha virt. eigenvalues -- 0.91834 0.92278 0.92542 0.93115 0.93579 Alpha virt. eigenvalues -- 0.94129 0.94492 0.94628 0.95663 0.96105 Alpha virt. eigenvalues -- 0.96502 0.96761 0.97314 0.98021 0.98274 Alpha virt. eigenvalues -- 0.98499 0.99212 0.99328 0.99855 1.01039 Alpha virt. eigenvalues -- 1.01792 1.03258 1.04336 1.04846 1.04973 Alpha virt. eigenvalues -- 1.06344 1.07158 1.07930 1.08353 1.09492 Alpha virt. eigenvalues -- 1.09655 1.10444 1.10821 1.12350 1.13639 Alpha virt. eigenvalues -- 1.14129 1.14960 1.15611 1.17225 1.17363 Alpha virt. eigenvalues -- 1.18326 1.19337 1.20951 1.21435 1.22712 Alpha virt. eigenvalues -- 1.23291 1.24120 1.24655 1.25436 1.27656 Alpha virt. eigenvalues -- 1.28585 1.30496 1.31184 1.31785 1.33804 Alpha virt. eigenvalues -- 1.34046 1.34830 1.35588 1.36453 1.36508 Alpha virt. eigenvalues -- 1.37422 1.39397 1.39986 1.40200 1.40686 Alpha virt. eigenvalues -- 1.40955 1.41769 1.43833 1.45593 1.47065 Alpha virt. eigenvalues -- 1.47600 1.48865 1.49575 1.50344 1.51497 Alpha virt. eigenvalues -- 1.52068 1.55222 1.56075 1.57215 1.58189 Alpha virt. eigenvalues -- 1.59623 1.59994 1.61546 1.62006 1.63817 Alpha virt. eigenvalues -- 1.64686 1.65242 1.65546 1.66428 1.66946 Alpha virt. eigenvalues -- 1.67613 1.67724 1.69263 1.69723 1.70039 Alpha virt. eigenvalues -- 1.70577 1.71550 1.71621 1.72455 1.73066 Alpha virt. eigenvalues -- 1.74233 1.75795 1.75853 1.76511 1.77452 Alpha virt. eigenvalues -- 1.77832 1.78465 1.78721 1.79134 1.79704 Alpha virt. eigenvalues -- 1.80121 1.80601 1.80717 1.83053 1.83890 Alpha virt. eigenvalues -- 1.85122 1.85798 1.87068 1.87679 1.88431 Alpha virt. eigenvalues -- 1.89598 1.90838 1.91158 1.91977 1.92672 Alpha virt. eigenvalues -- 1.93130 1.94785 1.95533 1.96810 1.97479 Alpha virt. eigenvalues -- 1.98045 1.99173 2.00561 2.00796 2.01928 Alpha virt. eigenvalues -- 2.02967 2.04323 2.05002 2.05347 2.07368 Alpha virt. eigenvalues -- 2.07751 2.08904 2.09520 2.10164 2.11679 Alpha virt. eigenvalues -- 2.13459 2.13891 2.14616 2.14962 2.15397 Alpha virt. eigenvalues -- 2.17244 2.17896 2.18591 2.19350 2.20624 Alpha virt. eigenvalues -- 2.22609 2.24522 2.24904 2.25612 2.27271 Alpha virt. eigenvalues -- 2.28240 2.28453 2.29767 2.31562 2.32791 Alpha virt. eigenvalues -- 2.33663 2.35133 2.36892 2.37926 2.38877 Alpha virt. eigenvalues -- 2.39297 2.41375 2.41817 2.42960 2.44214 Alpha virt. eigenvalues -- 2.44588 2.45221 2.46431 2.48034 2.49898 Alpha virt. eigenvalues -- 2.53095 2.53933 2.54127 2.54966 2.55618 Alpha virt. eigenvalues -- 2.58701 2.60289 2.60647 2.61769 2.63280 Alpha virt. eigenvalues -- 2.64107 2.65266 2.67645 2.68387 2.69536 Alpha virt. eigenvalues -- 2.71503 2.71746 2.73016 2.73954 2.75383 Alpha virt. eigenvalues -- 2.76113 2.77392 2.78694 2.79452 2.81317 Alpha virt. eigenvalues -- 2.81455 2.81758 2.85724 2.91108 2.94190 Alpha virt. eigenvalues -- 2.95151 2.97374 3.02665 3.04997 3.09952 Alpha virt. eigenvalues -- 3.19304 3.32947 3.40128 3.46063 3.47021 Alpha virt. eigenvalues -- 3.48458 3.61157 3.69847 3.72712 3.75406 Alpha virt. eigenvalues -- 3.78183 3.80007 3.83965 3.86687 3.88731 Alpha virt. eigenvalues -- 3.95183 3.97459 4.00350 4.02279 4.03088 Alpha virt. eigenvalues -- 4.08908 4.14657 4.21055 4.21668 4.28333 Alpha virt. eigenvalues -- 4.31464 4.34340 4.35601 4.38560 4.48156 Alpha virt. eigenvalues -- 4.60050 4.62044 4.64749 4.84049 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.248480 2 P 1.236035 3 P 1.195800 4 O -0.565055 5 O -0.580847 6 O -0.527306 7 O -0.615798 8 O -0.670972 9 O -0.619081 10 O -0.585026 11 O -0.621388 12 O -0.524018 13 O -0.636447 14 O -0.512262 15 O -0.579096 16 O -0.492457 17 N -0.792330 18 N -0.523322 19 N -0.765094 20 N -0.547321 21 N -0.474126 22 C -0.084492 23 C 0.293738 24 C 0.128948 25 C 0.076573 26 C -0.316674 27 C 0.667927 28 C 0.563063 29 C 0.529992 30 C 0.123830 31 C 0.191763 32 H 0.483472 33 H 0.482462 34 H 0.462791 35 H 0.473601 36 H 0.402209 37 H 0.353620 38 H 0.348743 39 H 0.389759 40 H 0.199167 41 H 0.180361 42 H 0.175929 43 H 0.157846 44 H 0.146460 45 H 0.188891 46 H 0.173428 47 H 0.158227 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.248480 2 P 1.236035 3 P 1.195800 4 O -0.565055 5 O -0.580847 6 O -0.527306 7 O -0.132326 8 O -0.188511 9 O -0.145480 10 O -0.122235 11 O -0.219179 12 O -0.524018 13 O -0.636447 14 O -0.512262 15 O -0.579096 16 O -0.492457 17 N -0.089967 18 N -0.523322 19 N -0.375335 20 N -0.547321 21 N -0.474126 22 C 0.295036 23 C 0.469667 24 C 0.286794 25 C 0.223032 26 C 0.045645 27 C 0.667927 28 C 0.563063 29 C 0.529992 30 C 0.123830 31 C 0.349990 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 46 H 0.000000 47 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 19737.6528 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.5806 Y= 10.8957 Z= 0.5660 Tot= 15.1982 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H16N5O13P3\MILO\24-Oct-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\2_deoxyguanosine_5_triphosphate _3581\\0,1\P,-0.3475700358,0.5093820621,3.3217506635\P,-1.4516738943,0 .9860542238,0.7004121493\P,-0.3579429596,1.7645239672,5.7828116226\O,- 0.178655169,0.9039375045,1.7860757012\O,-0.233095804,1.9161289592,4.13 48864921\O,-0.6869259788,0.6163104456,-0.6503323816\O,0.9925115506,-0. 2714401947,3.6302046335\O,-2.2479959535,-0.3676843072,0.97780159\O,-1. 91125188,1.5563279142,6.0276200897\O,-0.1447589051,3.244094674,6.31815 68622\O,2.0340274459,3.2868976726,-3.6921165383\O,1.5125037065,0.57777 36273,-2.3118802841\O,-1.6565183864,-0.1500048574,3.6265303833\O,-2.15 1960167,2.279190131,0.7396319692\O,0.6062271788,0.7260868727,6.2324507 362\O,0.289372014,-5.3930173732,-4.4135693451\N,-1.313399859,-2.975943 3745,-0.8241152846\N,1.7522571153,-1.0527799225,-3.9763185514\N,0.0607 90548,-1.8761383575,-2.3478409734\N,-0.5710195659,-4.1597969101,-2.674 1312902\N,1.9605203277,-2.9450485935,-5.1839809873\C,-0.6703069208,1.5 155794745,-1.789841425\C,1.9025491909,0.3595007933,-3.6687022153\C,0.7 742758024,1.8024725317,-2.1871332453\C,0.8597557541,2.4994080952,-3.56 6199306\C,1.0237064216,1.3042139494,-4.5035118342\C,-0.6048597456,-3.0 514355964,-2.003397588\C,0.9028068034,-1.9866942412,-3.4314481242\C,0. 2560301507,-4.3334983468,-3.810832385\C,1.0341261921,-3.1400268806,-4. 1739099947\C,2.3675926207,-1.7145329917,-5.0412486053\H,1.1789811507,- 0.2324019363,4.6020229928\H,-2.3783029041,-0.5161908909,1.9490463062\H ,0.7436817373,3.3612070488,6.6965116971\H,-2.2651376976,0.8642506879,5 .4257349972\H,1.9765012806,4.0359474575,-3.0781749243\H,-1.7169315974, -2.0876502067,-0.5515463282\H,-1.9128390226,-3.7785273141,-0.683146009 3\H,0.219743397,-1.151011995,-1.6579032931\H,-1.1985034243,2.439246881 4,-1.5376455109\H,-1.2073524017,0.9969741125,-2.5887878047\H,2.9630376 139,0.6091436323,-3.7883766842\H,1.2573000318,2.4009237246,-1.40514663 52\H,-0.0421404873,3.0893772544,-3.7863172444\H,1.487026187,1.59298751 65,-5.4491382823\H,0.0599032671,0.8289236808,-4.7120120791\H,3.1069014 205,-1.2113826158,-5.651359048\\Version=IA64L-G03RevC.02\State=1-A\HF= -2666.671627\RMSD=4.825e-09\RMSF=3.440e-05\Dipole=0.1768979,5.4006648, 2.5603237\PG=C01 [X(C10H16N5O13P3)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 6 hours 57 minutes 36.6 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 24 22:09:52 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26486.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15710. 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 24-Oct-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 ------------------------------------------------- ------------------------------------ 2_deoxyguanosine_5_triphosphate_3581 ------------------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-0.3475700358,0.5093820621,3.3217506635 P,0,-1.4516738943,0.9860542238,0.7004121493 P,0,-0.3579429596,1.7645239672,5.7828116226 O,0,-0.178655169,0.9039375045,1.7860757012 O,0,-0.233095804,1.9161289592,4.1348864921 O,0,-0.6869259788,0.6163104456,-0.6503323816 O,0,0.9925115506,-0.2714401947,3.6302046335 O,0,-2.2479959535,-0.3676843072,0.97780159 O,0,-1.91125188,1.5563279142,6.0276200897 O,0,-0.1447589051,3.244094674,6.3181568622 O,0,2.0340274459,3.2868976726,-3.6921165383 O,0,1.5125037065,0.5777736273,-2.3118802841 O,0,-1.6565183864,-0.1500048574,3.6265303833 O,0,-2.151960167,2.279190131,0.7396319692 O,0,0.6062271788,0.7260868727,6.2324507362 O,0,0.289372014,-5.3930173732,-4.4135693451 N,0,-1.313399859,-2.9759433745,-0.8241152846 N,0,1.7522571153,-1.0527799225,-3.9763185514 N,0,0.060790548,-1.8761383575,-2.3478409734 N,0,-0.5710195659,-4.1597969101,-2.6741312902 N,0,1.9605203277,-2.9450485935,-5.1839809873 C,0,-0.6703069208,1.5155794745,-1.789841425 C,0,1.9025491909,0.3595007933,-3.6687022153 C,0,0.7742758024,1.8024725317,-2.1871332453 C,0,0.8597557541,2.4994080952,-3.566199306 C,0,1.0237064216,1.3042139494,-4.5035118342 C,0,-0.6048597456,-3.0514355964,-2.003397588 C,0,0.9028068034,-1.9866942412,-3.4314481242 C,0,0.2560301507,-4.3334983468,-3.810832385 C,0,1.0341261921,-3.1400268806,-4.1739099947 C,0,2.3675926207,-1.7145329917,-5.0412486053 H,0,1.1789811507,-0.2324019363,4.6020229928 H,0,-2.3783029041,-0.5161908909,1.9490463062 H,0,0.7436817373,3.3612070488,6.6965116971 H,0,-2.2651376976,0.8642506879,5.4257349972 H,0,1.9765012806,4.0359474575,-3.0781749243 H,0,-1.7169315974,-2.0876502067,-0.5515463282 H,0,-1.9128390226,-3.7785273141,-0.6831460093 H,0,0.219743397,-1.151011995,-1.6579032931 H,0,-1.1985034243,2.4392468814,-1.5376455109 H,0,-1.2073524017,0.9969741125,-2.5887878047 H,0,2.9630376139,0.6091436323,-3.7883766842 H,0,1.2573000318,2.4009237246,-1.4051466352 H,0,-0.0421404873,3.0893772544,-3.7863172444 H,0,1.487026187,1.5929875165,-5.4491382823 H,0,0.0599032671,0.8289236808,-4.7120120791 H,0,3.1069014205,-1.2113826158,-5.651359048 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884038 0.000000 3 P 2.762664 5.256714 0.000000 4 O 1.594523 1.675108 4.092267 0.000000 5 O 1.628874 3.761062 1.659587 2.558204 0.000000 6 O 3.987987 1.595638 6.543085 2.505425 4.979338 7 O 1.581343 4.017340 3.256163 2.480717 2.557787 8 O 3.142445 1.594892 5.586299 2.559785 4.386663 9 O 3.295895 5.377320 1.586205 4.627980 2.555016 10 O 4.061802 6.194016 1.587820 5.100710 2.556945 11 O 7.910811 6.061213 9.890066 6.370640 8.263222 12 O 5.933157 4.245815 8.392317 4.445182 6.811690 13 O 1.497006 3.145594 3.162478 2.584985 2.559974 14 O 3.613223 1.471101 5.377457 2.623032 3.916836 15 O 3.070646 5.908129 1.486658 4.518619 2.553515 16 O 9.750856 8.359223 12.474598 8.849084 11.259338 17 N 5.501684 4.247438 8.187577 4.811883 7.049193 18 N 7.753157 6.024436 10.374525 6.384540 8.862714 19 N 6.164555 4.446520 8.918367 4.987527 7.516210 20 N 7.602747 6.216340 10.327771 6.759349 9.132020 21 N 9.466142 7.856381 12.158367 8.244541 10.737052 22 C 5.219671 2.663136 7.583180 3.661012 5.954326 23 C 7.345198 5.543694 9.819115 5.863653 8.238936 24 C 5.768745 3.736216 8.050055 4.183519 6.402784 25 C 7.270605 5.083003 9.456577 5.680728 7.800081 26 C 7.984165 5.771443 10.388902 6.415981 8.750767 27 C 6.411148 4.932444 9.158575 5.494246 7.905279 28 C 7.307498 5.608305 10.028146 6.062002 8.589047 29 C 8.642428 7.180893 11.384237 7.677569 10.120847 30 C 8.450574 6.852938 11.186098 7.303829 9.808500 31 C 9.069601 7.405851 11.691564 7.742876 10.205231 32 H 2.125958 4.860818 2.782824 3.326260 2.613114 33 H 2.657065 2.162052 4.897068 2.623314 3.911009 34 H 4.551126 6.812793 2.144253 5.567878 3.099075 35 H 2.868754 4.796377 2.139016 4.195486 2.627153 36 H 7.667921 5.944069 9.440661 6.173744 7.836084 37 H 4.860263 3.329478 7.537253 4.096385 6.339927 38 H 6.072514 4.982785 8.657467 5.570451 7.646181 39 H 5.279745 3.594766 8.012385 4.030202 6.570299 40 H 5.297376 2.680441 7.399384 3.800577 5.777827 41 H 5.992615 3.298280 8.449515 4.495142 6.855787 42 H 7.843723 6.307215 10.196640 6.405596 8.643008 43 H 5.338267 3.711303 7.394644 3.806158 5.757454 44 H 7.567978 5.151844 9.665567 5.987182 8.009897 45 H 9.025987 6.842609 11.383762 7.456380 9.742524 46 H 8.050434 5.621734 10.544727 6.502898 8.918267 47 H 9.767861 8.121227 12.312653 8.401482 10.803125 6 7 8 9 10 6 O 0.000000 7 O 4.683120 0.000000 8 O 2.460895 4.188722 0.000000 9 O 6.854025 4.185711 5.414415 0.000000 10 O 7.467197 4.569186 6.781441 2.460379 0.000000 11 O 4.877302 8.207491 7.314358 10.631716 10.244731 12 O 2.756759 6.024942 5.085003 9.067907 9.183318 13 O 4.451843 2.651814 2.722681 2.956635 4.588048 14 O 2.616007 4.974819 2.659303 5.342592 6.006649 15 O 7.004070 2.813532 6.079002 2.658751 2.629009 16 O 7.157313 9.561760 7.794812 12.733993 13.782530 17 N 3.650611 5.698467 3.305055 8.236819 9.542885 18 N 4.449456 7.684198 6.404271 10.968479 11.315389 19 N 3.106914 6.259408 4.320397 9.263861 10.067699 20 N 5.188487 7.570244 5.525304 10.497180 11.655924 21 N 6.343991 9.261484 7.894427 12.686726 13.230150 22 C 1.451703 5.944351 3.700761 7.915448 8.306841 23 C 3.985209 7.382432 6.272625 10.487904 10.594796 24 C 2.429784 6.179819 4.884723 8.646087 8.675417 25 C 3.800074 7.712552 6.206954 10.030416 9.963137 26 C 4.271588 8.284987 6.598794 10.935368 11.056083 27 C 3.910228 6.482086 4.334739 9.350689 10.444791 28 C 4.127649 7.267536 5.655991 10.485509 11.113656 29 C 5.947986 8.509510 6.702898 11.669718 12.656104 30 C 5.430257 8.314729 6.708080 11.610436 12.338162 31 C 5.834643 8.897610 7.703676 12.309626 12.646580 32 H 5.638188 0.990316 4.989735 3.844661 4.096759 33 H 3.301528 3.774730 0.991136 4.598721 6.182038 34 H 7.972278 4.760282 7.453752 3.279280 0.972725 35 H 6.282581 3.889216 4.615416 0.983093 3.309997 36 H 4.968116 8.032694 7.327298 10.206794 9.665290 37 H 2.895181 5.303465 2.362037 7.523415 8.836971 38 H 4.562734 6.272616 3.808533 8.572926 10.072813 39 H 2.227258 5.416170 3.694629 8.422476 9.114130 40 H 2.090965 6.233382 3.912515 7.649889 7.966918 41 H 2.042880 6.717451 3.958003 8.663189 9.247287 42 H 4.813482 7.726173 7.129202 11.000439 10.896944 43 H 2.744923 5.706698 5.062680 8.123982 7.894690 44 H 4.045517 8.207947 6.286008 10.107284 10.106180 45 H 5.358032 9.281977 7.687664 11.969362 11.994087 46 H 4.135239 8.465999 6.255577 10.943229 11.293342 47 H 6.537879 9.565645 8.563441 13.009252 13.179298 11 12 13 14 15 11 O 0.000000 12 O 3.084865 0.000000 13 O 8.887914 6.770309 0.000000 14 O 6.178864 5.063086 3.805343 0.000000 15 O 10.348594 8.593540 3.560671 6.339620 0.000000 16 O 8.882862 6.446976 9.793818 9.559203 12.283386 17 N 7.658582 4.777874 5.283172 5.546613 8.196653 18 N 4.358092 2.342337 8.380815 6.970303 10.425772 19 N 5.688381 2.851394 6.451496 5.629877 8.982788 20 N 7.954610 5.188147 7.546859 7.457460 10.226680 21 N 6.408449 4.567270 9.925742 8.904738 12.068399 22 C 3.750952 2.432420 5.751858 3.029296 8.161496 23 C 2.930441 1.428546 8.133079 6.289488 9.992380 24 C 2.460786 1.435420 6.596940 4.166062 8.489773 25 C 1.419475 2.385807 8.067613 5.259193 9.961049 26 C 2.368575 2.360061 8.683084 6.206931 10.759620 27 C 7.070358 4.213021 6.420310 6.191389 9.141422 28 C 5.399850 2.863854 7.729077 6.702782 10.041817 29 C 7.825970 5.286414 8.744931 8.380501 11.251203 30 C 6.522062 4.185456 8.776484 7.978844 11.109558 31 C 5.190928 3.665419 9.683574 8.354326 11.668562 32 H 9.050377 6.969195 2.999739 5.685185 1.976118 33 H 8.108937 5.872872 1.862530 3.054189 5.366398 34 H 10.468721 9.459900 5.245413 6.711179 2.679199 35 H 10.367606 8.615297 2.153200 4.896368 2.985735 36 H 0.970211 3.572320 8.699086 5.891183 9.976000 37 H 7.267643 4.542303 4.605914 4.574460 7.703038 38 H 8.634344 5.776081 5.639609 6.227152 8.629179 39 H 5.208137 2.255574 5.696281 4.810347 8.119763 40 H 3.976118 3.378473 5.795060 2.474003 8.158821 41 H 4.119178 2.765868 6.336205 3.689816 9.009811 42 H 2.835964 2.070042 8.769119 7.032433 10.294912 43 H 2.572642 2.052114 6.349437 4.029634 7.846137 44 H 2.087669 3.301369 8.249250 5.058850 10.314128 45 H 2.501133 3.297529 9.761540 7.212071 11.746780 46 H 3.313456 2.816693 8.569463 6.059376 10.958573 47 H 5.022371 4.110390 10.483126 8.982455 12.297646 16 17 18 19 20 16 O 0.000000 17 N 4.614684 0.000000 18 N 4.600965 4.799291 0.000000 19 N 4.085085 2.328027 2.488155 0.000000 20 N 2.299294 2.318447 4.092293 2.391808 0.000000 21 N 3.062486 5.452333 2.254441 3.577042 3.766119 22 C 7.452090 4.638962 4.152827 3.514202 5.744713 23 C 6.020684 5.436836 1.453187 3.183525 5.247072 24 C 7.547664 5.389756 3.508575 3.750609 6.131529 25 C 7.958251 6.497777 3.685485 4.611740 6.869346 26 C 6.737970 6.108991 2.522725 3.960905 5.978729 27 C 3.477295 1.377837 3.666475 1.393935 1.295953 28 C 3.597763 3.562074 1.375007 1.376742 2.732777 29 C 1.219420 3.636832 3.609598 2.866545 1.416430 30 C 2.384966 4.093767 2.216158 2.424732 2.421933 31 C 4.271326 5.738038 1.396650 3.549915 4.496443 32 H 10.426134 6.571298 8.636528 7.228612 8.451589 33 H 8.448834 3.856790 7.242886 5.124634 6.157590 34 H 14.151917 10.047432 11.593525 10.473607 12.087303 35 H 11.936952 7.396859 10.402552 8.564354 9.680853 36 H 9.671353 8.066650 5.172243 6.257483 8.592051 37 H 5.464973 1.013014 4.983502 2.536081 3.179980 38 H 4.623026 1.011603 5.630951 3.207103 2.431022 39 H 5.058968 2.525095 2.780881 1.013454 3.272738 40 H 8.475204 5.463205 5.181541 4.567799 6.725527 41 H 6.811902 4.348493 3.858241 3.149765 5.196584 42 H 6.600401 6.318830 2.064776 4.083480 6.039362 43 H 8.410292 5.988054 4.334049 4.540217 6.927924 44 H 8.512013 6.868687 4.518122 5.170702 7.353040 45 H 7.163173 7.078725 3.039676 4.866932 6.710495 46 H 6.233320 5.610590 2.635548 3.592585 5.425712 47 H 5.191981 6.779013 2.160087 4.542458 5.575315 21 22 23 24 25 21 N 0.000000 22 C 6.191820 0.000000 23 C 3.635860 3.389133 0.000000 24 C 5.738225 1.525440 2.355889 0.000000 25 C 5.785413 2.542530 2.382673 1.547530 0.000000 26 C 4.404190 3.205989 1.536800 2.382454 1.527718 27 C 4.087616 4.572474 4.549157 5.049376 5.949732 28 C 2.260215 4.175581 2.561329 3.990316 4.488332 29 C 2.592029 6.257333 4.975487 6.368290 6.863887 30 C 1.384365 5.501231 3.640891 5.333208 5.674764 31 C 1.303936 5.498555 2.530171 4.801454 4.712392 32 H 10.185044 6.879770 8.323388 7.099095 8.618848 33 H 8.695103 4.585261 7.116996 5.694114 7.070841 34 H 13.505394 8.799085 10.853150 9.019409 10.299486 35 H 12.038813 7.418373 10.016645 8.250700 9.658860 36 H 7.291706 3.875261 3.724306 2.688440 1.961184 37 H 5.976474 3.951210 5.367108 4.900440 6.063708 38 H 5.996258 5.549435 6.371343 6.374176 7.443907 39 H 4.322279 2.814304 3.026020 3.051338 4.168546 40 H 7.229511 1.093506 4.299218 2.172366 2.890516 41 H 5.684188 1.093474 3.353219 2.176466 2.735978 42 H 3.947789 4.244639 1.096029 2.962886 2.836593 43 H 6.584340 2.155805 3.115676 1.096795 2.199520 44 H 6.509870 2.618654 3.353785 2.209083 1.099969 45 H 4.570369 4.248592 2.205471 3.345530 2.181863 46 H 4.251819 3.089302 2.168916 2.798774 2.177882 47 H 2.130312 6.051028 2.801619 5.150274 4.813265 26 27 28 29 30 26 C 0.000000 27 C 5.279629 0.000000 28 C 3.463238 2.333680 0.000000 29 C 5.731748 2.377317 2.463685 0.000000 30 C 4.456459 2.721258 1.377923 1.470249 0.000000 31 C 3.347839 4.455482 2.193428 3.582122 2.135987 32 H 9.235587 7.400042 8.227422 9.404625 9.246203 33 H 7.518181 5.019400 6.471304 7.395117 7.484636 34 H 11.390793 10.891693 11.454298 13.032673 12.669509 35 H 10.469002 8.560440 9.829214 10.894359 10.912038 36 H 3.225178 7.619027 6.127792 8.575805 7.320062 37 H 5.885055 2.067234 3.894490 4.422596 4.668762 38 H 7.003767 1.995629 4.323389 3.846350 4.612778 39 H 3.843433 2.100225 2.076151 3.842478 3.309031 40 H 3.875936 5.542286 5.252709 7.290619 6.562227 41 H 2.956043 4.134646 3.750350 5.661168 4.965039 42 H 2.180722 5.414414 3.333215 5.635433 4.233865 43 H 3.295027 5.792561 4.845901 7.220963 6.198225 44 H 2.199365 6.419115 5.175457 7.428902 6.333566 45 H 1.091909 6.149779 4.150483 6.270776 4.922677 46 H 1.094664 4.778670 3.205937 5.244158 4.122042 47 H 3.462005 5.520017 3.222910 4.611140 3.193575 31 32 33 34 35 31 C 0.000000 32 H 9.828642 0.000000 33 H 8.533684 4.446694 0.000000 34 H 12.890898 4.182152 6.878912 0.000000 35 H 11.733289 3.707169 3.742431 4.111284 0.000000 36 H 6.088894 8.822714 8.059729 9.875202 10.018365 37 H 6.081117 6.195767 3.026526 9.395691 6.688957 38 H 6.447885 7.075830 4.217574 10.606237 7.681011 39 H 4.046954 6.399270 4.490315 9.509515 7.772635 40 H 6.499705 7.105327 4.720546 8.510196 7.218517 41 H 5.113420 7.675527 4.924706 9.778186 8.085116 42 H 2.706236 8.619157 7.919237 11.064912 10.597110 43 H 5.602765 6.559468 5.742628 8.174522 7.837721 44 H 5.518987 9.104373 7.166043 10.515755 9.734208 45 H 3.446950 10.220214 8.609445 12.296177 11.527040 46 H 3.450072 9.440868 7.219687 11.706170 10.401009 47 H 1.082577 10.478889 9.398772 13.377716 12.484754 36 37 38 39 40 36 H 0.000000 37 H 7.584441 0.000000 38 H 9.051472 1.707268 0.000000 39 H 5.657554 2.419096 3.521633 0.000000 40 H 3.873414 4.661969 6.316737 3.862104 0.000000 41 H 4.428519 3.731612 5.189855 2.741713 1.784693 42 H 3.636018 6.296974 7.257292 3.893935 5.072819 43 H 2.447361 5.451787 6.982598 3.708997 2.459674 44 H 2.339311 6.330109 7.765133 4.751803 2.610818 45 H 3.439347 6.913671 7.945246 4.848608 4.819544 46 H 4.077717 5.382659 6.430558 3.643251 3.775358 47 H 5.952609 7.074270 7.514730 4.928186 6.984715 41 42 43 44 45 41 H 0.000000 42 H 4.356785 0.000000 43 H 3.073531 3.435084 0.000000 44 H 2.677676 3.896493 2.798658 0.000000 45 H 3.974483 2.429956 4.130303 2.709706 0.000000 46 H 2.478358 3.054439 3.852311 2.444785 1.778715 47 H 5.733146 2.608777 5.873679 5.647245 3.244901 46 47 46 H 0.000000 47 H 3.785422 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.308533 -0.582847 -0.358048 2 15 0 1.219717 0.343477 1.401625 3 15 0 6.014652 -0.142273 -0.697349 4 8 0 1.989681 0.270479 -0.084246 5 8 0 4.517182 0.508324 -0.399801 6 8 0 -0.282759 0.586360 0.922424 7 8 0 3.111664 -1.058197 -1.853351 8 8 0 1.152041 -1.186622 1.846484 9 8 0 6.426647 -0.794526 0.688606 10 8 0 6.974029 1.121658 -0.754335 11 8 0 -2.651122 4.618327 -0.464003 12 8 0 -2.197539 1.584595 -0.791304 13 8 0 3.584144 -1.608030 0.697446 14 8 0 1.806329 1.350923 2.298886 15 8 0 5.923715 -0.990671 -1.914765 16 8 0 -5.955090 -3.623870 -0.228991 17 7 0 -1.550113 -2.837121 0.899065 18 7 0 -4.329035 0.623041 -0.927972 19 7 0 -2.818435 -1.034341 0.150031 20 7 0 -3.785869 -3.206389 0.408928 21 7 0 -6.119916 -0.720941 -1.190579 22 6 0 -1.039389 1.752403 1.341111 23 6 0 -3.593136 1.875334 -0.883634 24 6 0 -1.548428 2.494468 0.109370 25 6 0 -2.606591 3.560586 0.481571 26 6 0 -3.904896 2.770579 0.325951 27 6 0 -2.785335 -2.386458 0.487283 28 6 0 -3.998666 -0.610479 -0.418137 29 6 0 -5.034125 -2.829139 -0.144074 30 6 0 -5.096852 -1.426674 -0.580870 31 6 0 -5.640248 0.475736 -1.385853 32 1 0 3.995276 -1.258158 -2.253315 33 1 0 2.024016 -1.638891 1.714338 34 1 0 7.218370 1.342120 -1.669697 35 1 0 5.693737 -1.347116 1.040683 36 1 0 -1.820296 5.117046 -0.415878 37 1 0 -0.932129 -2.197124 1.383518 38 1 0 -1.591102 -3.769301 1.289835 39 1 0 -1.960745 -0.525636 -0.030731 40 1 0 -0.407917 2.399789 1.955839 41 1 0 -1.866554 1.371481 1.946406 42 1 0 -3.794224 2.406110 -1.821247 43 1 0 -0.701242 2.940535 -0.425663 44 1 0 -2.464010 3.943674 1.502769 45 1 0 -4.760592 3.428276 0.160166 46 1 0 -4.099926 2.151091 1.207136 47 1 0 -6.158011 1.302880 -1.854603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2200998 0.0579770 0.0508280 389 basis functions, 615 primitive gaussians, 389 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4066.5764846064 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -2650.84397175 A.U. after 13 cycles Convg = 0.2704D-08 -V/T = 2.0092 S**2 = 0.0000 NROrb= 389 NOA= 130 NOB= 130 NVA= 259 NVB= 259 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= 2 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 P Isotropic = 441.5658 Anisotropy = 149.3897 XX= 375.6326 YX= -21.8197 ZX= 11.0816 XY= -22.9183 YY= 460.5640 ZY= -55.6329 XZ= 28.5233 YZ= -63.9315 ZZ= 488.5007 Eigenvalues: 369.7959 413.7424 541.1589 2 P Isotropic = 439.3629 Anisotropy = 261.8404 XX= 419.4421 YX= 69.9664 ZX= 84.4801 XY= 75.4063 YY= 478.6575 ZY= 100.9462 XZ= 82.5579 YZ= 98.0586 ZZ= 419.9891 Eigenvalues: 330.5395 373.6260 613.9232 3 P Isotropic = 432.9511 Anisotropy = 182.2464 XX= 350.0680 YX= 24.6064 ZX= 15.4738 XY= 21.9429 YY= 446.1827 ZY= 68.9025 XZ= 18.3414 YZ= 73.2333 ZZ= 502.6027 Eigenvalues: 344.7254 399.6793 554.4487 4 O Isotropic = 196.2494 Anisotropy = 75.4084 XX= 204.0042 YX= -21.0761 ZX= -35.4666 XY= -28.2824 YY= 180.6792 ZY= 13.2611 XZ= -28.0489 YZ= 12.0075 ZZ= 204.0647 Eigenvalues: 163.1387 179.0878 246.5216 5 O Isotropic = 174.8853 Anisotropy = 57.0086 XX= 207.3217 YX= 8.8986 ZX= -11.6301 XY= 4.8488 YY= 169.7153 ZY= 3.9595 XZ= -23.7945 YZ= 4.5344 ZZ= 147.6191 Eigenvalues: 141.5010 170.2640 212.8911 6 O Isotropic = 271.9586 Anisotropy = 123.5430 XX= 331.2340 YX= -9.7004 ZX= 32.9073 XY= 25.5798 YY= 218.7481 ZY= -14.3174 XZ= 57.4506 YZ= -19.5556 ZZ= 265.8938 Eigenvalues: 208.5458 253.0094 354.3207 7 O Isotropic = 244.3509 Anisotropy = 84.6784 XX= 219.9406 YX= 9.4912 ZX= 20.9931 XY= 22.3827 YY= 221.9937 ZY= 16.6827 XZ= 10.1879 YZ= 22.1331 ZZ= 291.1184 Eigenvalues: 204.9431 227.3065 300.8032 8 O Isotropic = 250.2494 Anisotropy = 95.6211 XX= 209.8916 YX= 12.3598 ZX= -2.3927 XY= -6.0450 YY= 306.1581 ZY= -25.9188 XZ= -15.7982 YZ= -22.8386 ZZ= 234.6985 Eigenvalues: 206.6538 230.0976 313.9968 9 O Isotropic = 251.5860 Anisotropy = 82.8148 XX= 237.7006 YX= -19.1914 ZX= 24.9397 XY= -25.6225 YY= 230.2075 ZY= -17.7366 XZ= 13.3894 YZ= -33.5269 ZZ= 286.8499 Eigenvalues: 210.3087 237.6535 306.7959 10 O Isotropic = 260.8775 Anisotropy = 99.1340 XX= 263.6094 YX= 41.5600 ZX= -4.2248 XY= 42.1275 YY= 298.2055 ZY= -4.2532 XZ= 15.2142 YZ= 18.8117 ZZ= 220.8175 Eigenvalues: 220.0192 235.6465 326.9668 11 O Isotropic = 293.3202 Anisotropy = 90.3745 XX= 343.6503 YX= 35.4834 ZX= -27.6128 XY= 4.7973 YY= 292.4728 ZY= -11.9890 XZ= -2.4860 YZ= -10.7049 ZZ= 243.8375 Eigenvalues: 240.1837 286.2071 353.5699 12 O Isotropic = 286.4528 Anisotropy = 90.3836 XX= 327.2437 YX= -12.4267 ZX= 1.7443 XY= -15.6042 YY= 304.2673 ZY= 72.1620 XZ= -9.0577 YZ= 46.2311 ZZ= 227.8474 Eigenvalues: 195.5064 317.1434 346.7085 13 O Isotropic = 206.4632 Anisotropy = 66.1868 XX= 193.7745 YX= -9.9043 ZX= 3.3624 XY= -16.2258 YY= 215.5564 ZY= -33.5197 XZ= -6.7374 YZ= -39.2679 ZZ= 210.0586 Eigenvalues: 171.5118 197.2900 250.5877 14 O Isotropic = 189.7622 Anisotropy = 52.5042 XX= 177.0847 YX= 19.1362 ZX= -2.8293 XY= 27.5409 YY= 193.6617 ZY= 31.6481 XZ= -2.8984 YZ= 16.4416 ZZ= 198.5402 Eigenvalues: 153.8587 190.6629 224.7650 15 O Isotropic = 193.1412 Anisotropy = 78.2502 XX= 176.3589 YX= -4.9784 ZX= -17.9644 XY= 1.6081 YY= 186.0178 ZY= 33.1615 XZ= -18.6371 YZ= 40.4190 ZZ= 217.0470 Eigenvalues: 156.9488 177.1668 245.3080 16 O Isotropic = -111.2529 Anisotropy = 726.6298 XX= -348.7074 YX= -188.5456 ZX= -196.4539 XY= -186.0572 YY= -252.7340 ZY= 121.3545 XZ= -198.5540 YZ= 120.8330 ZZ= 267.6826 Eigenvalues: -504.3044 -202.6213 373.1670 17 N Isotropic = 209.1102 Anisotropy = 82.6018 XX= 237.5000 YX= -42.0263 ZX= 24.0265 XY= -29.1200 YY= 192.3953 ZY= -16.1834 XZ= 12.4841 YZ= -7.8215 ZZ= 197.4352 Eigenvalues: 172.6738 190.4787 264.1780 18 N Isotropic = 131.2110 Anisotropy = 71.7896 XX= 141.5532 YX= -31.7628 ZX= -7.3368 XY= -9.9399 YY= 83.1673 ZY= 22.6473 XZ= -10.1648 YZ= 19.9472 ZZ= 168.9126 Eigenvalues: 73.1447 141.4177 179.0707 19 N Isotropic = 181.8996 Anisotropy = 60.3886 XX= 137.5406 YX= -13.8202 ZX= -13.5503 XY= -40.4456 YY= 192.1370 ZY= 1.7559 XZ= -16.0013 YZ= 6.1864 ZZ= 216.0213 Eigenvalues: 124.7147 198.8255 222.1587 20 N Isotropic = 57.5883 Anisotropy = 252.3208 XX= -41.8716 YX= -52.3085 ZX= -74.4051 XY= -36.5629 YY= 22.7881 ZY= 43.7611 XZ= -63.4049 YZ= 46.0105 ZZ= 191.8486 Eigenvalues: -72.1236 19.0865 225.8022 21 N Isotropic = 11.8612 Anisotropy = 380.3653 XX= -6.3866 YX= 30.1007 ZX= -114.0909 XY= 32.6668 YY= -136.0998 ZY= 140.4231 XZ= -117.5798 YZ= 132.2769 ZZ= 178.0700 Eigenvalues: -213.3832 -16.4713 265.4381 22 C Isotropic = 142.4876 Anisotropy = 56.0172 XX= 137.0666 YX= -28.3280 ZX= -2.1578 XY= -35.4256 YY= 155.1562 ZY= 3.4677 XZ= -5.4703 YZ= 3.5790 ZZ= 135.2401 Eigenvalues: 112.9378 134.6927 179.8324 23 C Isotropic = 122.6673 Anisotropy = 52.6236 XX= 157.6475 YX= 1.8660 ZX= -2.1505 XY= 2.3702 YY= 109.3272 ZY= 8.8165 XZ= 2.1810 YZ= 22.5834 ZZ= 101.0272 Eigenvalues: 88.9142 121.3380 157.7497 24 C Isotropic = 126.9669 Anisotropy = 33.9601 XX= 126.3885 YX= -0.1591 ZX= 4.3892 XY= -3.5683 YY= 138.1634 ZY= 17.6302 XZ= 15.2128 YZ= 20.2139 ZZ= 116.3489 Eigenvalues: 101.7773 129.5166 149.6070 25 C Isotropic = 138.3523 Anisotropy = 29.1513 XX= 134.8444 YX= -3.5054 ZX= -0.3037 XY= -2.7908 YY= 153.3243 ZY= -6.1670 XZ= -2.7668 YZ= -16.5356 ZZ= 126.8882 Eigenvalues: 122.1700 135.1003 157.7865 26 C Isotropic = 166.6326 Anisotropy = 33.7083 XX= 169.4672 YX= 6.5247 ZX= 1.6998 XY= 18.2090 YY= 170.6701 ZY= 10.0679 XZ= 1.9670 YZ= 22.8704 ZZ= 159.7606 Eigenvalues: 146.2007 164.5924 189.1048 27 C Isotropic = 77.6355 Anisotropy = 88.2419 XX= 62.8528 YX= 50.6130 ZX= -36.0551 XY= 6.2324 YY= 47.4147 ZY= 24.6744 XZ= -15.7288 YZ= 33.7020 ZZ= 122.6390 Eigenvalues: 11.9831 84.4599 136.4634 28 C Isotropic = 86.4004 Anisotropy = 89.0680 XX= 77.2240 YX= 12.0998 ZX= -27.3356 XY= 18.2887 YY= 59.5027 ZY= 31.9525 XZ= -31.9998 YZ= 40.1118 ZZ= 122.4744 Eigenvalues: 28.0842 85.3379 145.7790 29 C Isotropic = 63.7750 Anisotropy = 86.5823 XX= 54.0398 YX= 50.3672 ZX= -38.9524 XY= 46.5744 YY= 41.6815 ZY= 40.1867 XZ= -39.8868 YZ= 39.1378 ZZ= 95.6037 Eigenvalues: -26.5314 96.3599 121.4965 30 C Isotropic = 95.5187 Anisotropy = 83.7751 XX= 78.9857 YX= -1.6428 ZX= -26.4649 XY= -5.6584 YY= 71.3165 ZY= 23.2355 XZ= -19.5127 YZ= 24.4079 ZZ= 136.2540 Eigenvalues: 62.2004 72.9871 151.3688 31 C Isotropic = 92.9366 Anisotropy = 59.3441 XX= 63.4666 YX= 21.5402 ZX= -32.9179 XY= 32.7971 YY= 103.4407 ZY= 22.1125 XZ= -41.6883 YZ= 12.9313 ZZ= 111.9025 Eigenvalues: 29.2004 117.1101 132.4994 32 H Isotropic = 25.1602 Anisotropy = 20.4471 XX= 34.6690 YX= -2.0032 ZX= -6.5056 XY= -1.9067 YY= 15.2879 ZY= 5.3379 XZ= -6.4342 YZ= 5.2956 ZZ= 25.5235 Eigenvalues: 12.9971 23.6918 38.7916 33 H Isotropic = 24.8942 Anisotropy = 22.5326 XX= 33.8702 YX= -8.9234 ZX= -5.9572 XY= -9.0981 YY= 23.5124 ZY= -2.1109 XZ= -6.1154 YZ= -1.8365 ZZ= 17.2999 Eigenvalues: 12.6543 22.1124 39.9159 34 H Isotropic = 28.1074 Anisotropy = 18.7766 XX= 26.0806 YX= 5.0092 ZX= -6.0908 XY= 4.6905 YY= 25.5891 ZY= -6.2782 XZ= -6.1578 YZ= -6.6529 ZZ= 32.6524 Eigenvalues: 20.9190 22.7780 40.6251 35 H Isotropic = 26.5858 Anisotropy = 17.0342 XX= 31.9587 YX= 5.9376 ZX= -3.0869 XY= 5.5701 YY= 23.1236 ZY= -7.4575 XZ= -2.9268 YZ= -7.6549 ZZ= 24.6752 Eigenvalues: 15.9304 25.8851 37.9420 36 H Isotropic = 32.2708 Anisotropy = 19.1148 XX= 36.1063 YX= 8.7371 ZX= 0.6816 XY= 8.1106 YY= 36.3308 ZY= -4.1206 XZ= -0.6317 YZ= -3.6197 ZZ= 24.3752 Eigenvalues: 22.5954 29.2030 45.0140 37 H Isotropic = 28.1503 Anisotropy = 17.8623 XX= 33.4169 YX= 6.1895 ZX= 6.2861 XY= 6.3505 YY= 29.2523 ZY= 0.5565 XZ= 7.3794 YZ= 1.3702 ZZ= 21.7815 Eigenvalues: 18.2808 26.1115 40.0585 38 H Isotropic = 28.7642 Anisotropy = 15.9309 XX= 25.4516 YX= -2.5573 ZX= 2.4667 XY= -0.4522 YY= 37.3060 ZY= -4.6851 XZ= 2.1307 YZ= -5.7080 ZZ= 23.5350 Eigenvalues: 21.0885 25.8192 39.3848 39 H Isotropic = 24.4579 Anisotropy = 16.5732 XX= 31.2750 YX= 5.5560 ZX= 3.9438 XY= 5.1237 YY= 28.7465 ZY= -2.0505 XZ= 2.0137 YZ= -4.1415 ZZ= 13.3522 Eigenvalues: 11.8967 25.9703 35.5067 40 H Isotropic = 27.4295 Anisotropy = 5.8655 XX= 28.3946 YX= -3.8483 ZX= 2.8743 XY= -2.1983 YY= 28.1346 ZY= 3.4481 XZ= 4.3138 YZ= 3.2329 ZZ= 25.7592 Eigenvalues: 20.5898 30.3587 31.3398 41 H Isotropic = 27.8549 Anisotropy = 5.9500 XX= 29.5472 YX= -2.4172 ZX= -2.2404 XY= -3.0970 YY= 26.6617 ZY= 0.2243 XZ= -2.1983 YZ= -1.5159 ZZ= 27.3559 Eigenvalues: 24.0245 27.7187 31.8216 42 H Isotropic = 25.4867 Anisotropy = 8.1239 XX= 24.0536 YX= 0.5781 ZX= 4.2429 XY= 0.7857 YY= 24.9988 ZY= -2.8823 XZ= 4.1313 YZ= -2.6239 ZZ= 27.4075 Eigenvalues: 20.2159 25.3415 30.9026 43 H Isotropic = 27.9086 Anisotropy = 7.0582 XX= 31.1967 YX= 1.7609 ZX= -0.4884 XY= 3.0754 YY= 28.0976 ZY= -2.5954 XZ= 0.6461 YZ= -1.2489 ZZ= 24.4314 Eigenvalues: 23.4555 27.6562 32.6140 44 H Isotropic = 28.0840 Anisotropy = 6.9235 XX= 24.0947 YX= -1.0575 ZX= 1.6040 XY= -0.3235 YY= 29.1391 ZY= 1.3725 XZ= 1.6524 YZ= 3.2770 ZZ= 31.0181 Eigenvalues: 23.4583 28.0940 32.6996 45 H Isotropic = 29.2911 Anisotropy = 10.3258 XX= 33.4032 YX= -4.6438 ZX= 0.5091 XY= -3.4008 YY= 30.2048 ZY= 0.8017 XZ= -0.5202 YZ= 1.7019 ZZ= 24.2654 Eigenvalues: 23.9241 27.7743 36.1750 46 H Isotropic = 30.1323 Anisotropy = 5.7299 XX= 29.3743 YX= 0.8555 ZX= -3.2208 XY= 2.1162 YY= 29.7582 ZY= -1.4749 XZ= -2.7157 YZ= 0.0354 ZZ= 31.2646 Eigenvalues: 26.9612 29.4835 33.9523 47 H Isotropic = 25.1038 Anisotropy = 6.8495 XX= 27.1200 YX= 0.4516 ZX= 3.2498 XY= -1.8508 YY= 25.4060 ZY= -1.5198 XZ= 4.2761 YZ= -1.0738 ZZ= 22.7855 Eigenvalues: 20.4845 25.1569 29.6702 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.00612 -76.99061 -76.98443 -19.22427 -19.22021 Alpha occ. eigenvalues -- -19.21049 -19.21045 -19.20031 -19.19704 -19.19321 Alpha occ. eigenvalues -- -19.17613 -19.15187 -19.14893 -19.13689 -19.12242 Alpha occ. eigenvalues -- -19.04361 -14.40398 -14.37512 -14.32777 -14.30616 Alpha occ. eigenvalues -- -14.27596 -10.31155 -10.28954 -10.28929 -10.28123 Alpha occ. eigenvalues -- -10.28005 -10.26260 -10.24349 -10.23704 -10.21949 Alpha occ. eigenvalues -- -10.18682 -6.79684 -6.78322 -6.77565 -4.93065 Alpha occ. eigenvalues -- -4.92909 -4.92801 -4.91654 -4.91528 -4.91439 Alpha occ. eigenvalues -- -4.90896 -4.90787 -4.90687 -1.20682 -1.18122 Alpha occ. eigenvalues -- -1.15687 -1.14140 -1.12088 -1.11643 -1.10663 Alpha occ. eigenvalues -- -1.10447 -1.09085 -1.07784 -1.06421 -1.04855 Alpha occ. eigenvalues -- -1.04073 -1.03863 -1.02318 -0.94328 -0.93069 Alpha occ. eigenvalues -- -0.89443 -0.86176 -0.83979 -0.78583 -0.76386 Alpha occ. eigenvalues -- -0.73765 -0.70823 -0.68830 -0.67385 -0.66029 Alpha occ. eigenvalues -- -0.65939 -0.64764 -0.63195 -0.63143 -0.60761 Alpha occ. eigenvalues -- -0.59707 -0.59512 -0.59083 -0.57648 -0.57060 Alpha occ. eigenvalues -- -0.55657 -0.55076 -0.54712 -0.53722 -0.52990 Alpha occ. eigenvalues -- -0.51610 -0.51417 -0.50482 -0.50249 -0.50130 Alpha occ. eigenvalues -- -0.49330 -0.48798 -0.48401 -0.47716 -0.47225 Alpha occ. eigenvalues -- -0.45677 -0.44995 -0.44837 -0.44761 -0.44233 Alpha occ. eigenvalues -- -0.43206 -0.42855 -0.42742 -0.42354 -0.41723 Alpha occ. eigenvalues -- -0.41201 -0.40686 -0.40360 -0.40261 -0.39968 Alpha occ. eigenvalues -- -0.38886 -0.38431 -0.37665 -0.37603 -0.37431 Alpha occ. eigenvalues -- -0.36479 -0.36266 -0.35977 -0.34957 -0.34748 Alpha occ. eigenvalues -- -0.33932 -0.32496 -0.31784 -0.30833 -0.27892 Alpha occ. eigenvalues -- -0.26749 -0.25069 -0.23475 -0.21342 -0.21001 Alpha virt. eigenvalues -- -0.00059 0.02153 0.02924 0.03503 0.04955 Alpha virt. eigenvalues -- 0.05743 0.06318 0.06505 0.06750 0.07881 Alpha virt. eigenvalues -- 0.08508 0.09373 0.09705 0.10406 0.10616 Alpha virt. eigenvalues -- 0.11103 0.11621 0.12309 0.13009 0.13294 Alpha virt. eigenvalues -- 0.14005 0.14999 0.15581 0.16300 0.16688 Alpha virt. eigenvalues -- 0.17484 0.17810 0.18327 0.18640 0.19307 Alpha virt. eigenvalues -- 0.19801 0.20215 0.20747 0.21421 0.22183 Alpha virt. eigenvalues -- 0.22909 0.23141 0.24353 0.24909 0.25994 Alpha virt. eigenvalues -- 0.27109 0.28556 0.28965 0.29894 0.31916 Alpha virt. eigenvalues -- 0.34058 0.36671 0.38016 0.40036 0.40916 Alpha virt. eigenvalues -- 0.41237 0.42626 0.43162 0.43352 0.43819 Alpha virt. eigenvalues -- 0.46207 0.47228 0.49634 0.50828 0.51340 Alpha virt. eigenvalues -- 0.52030 0.54065 0.55666 0.57687 0.58274 Alpha virt. eigenvalues -- 0.59296 0.60469 0.63108 0.64212 0.64950 Alpha virt. eigenvalues -- 0.66576 0.67528 0.68375 0.70104 0.71296 Alpha virt. eigenvalues -- 0.71634 0.73111 0.74016 0.75105 0.76174 Alpha virt. eigenvalues -- 0.76405 0.77012 0.77635 0.79204 0.79898 Alpha virt. eigenvalues -- 0.81142 0.81562 0.82469 0.82825 0.84030 Alpha virt. eigenvalues -- 0.85035 0.87308 0.87633 0.88415 0.88718 Alpha virt. eigenvalues -- 0.89003 0.90210 0.90565 0.92145 0.93440 Alpha virt. eigenvalues -- 0.94151 0.94991 0.95982 0.96982 0.97392 Alpha virt. eigenvalues -- 0.97578 0.98241 0.99250 1.00809 1.01052 Alpha virt. eigenvalues -- 1.01248 1.02351 1.03034 1.03296 1.04443 Alpha virt. eigenvalues -- 1.05268 1.05902 1.06322 1.08796 1.10463 Alpha virt. eigenvalues -- 1.11470 1.12900 1.13987 1.14408 1.15701 Alpha virt. eigenvalues -- 1.18718 1.21772 1.23179 1.24502 1.29100 Alpha virt. eigenvalues -- 1.29377 1.30969 1.33016 1.37416 1.38856 Alpha virt. eigenvalues -- 1.40100 1.40683 1.41551 1.43541 1.43740 Alpha virt. eigenvalues -- 1.44695 1.44812 1.45104 1.46564 1.48058 Alpha virt. eigenvalues -- 1.48695 1.49164 1.49373 1.52179 1.53040 Alpha virt. eigenvalues -- 1.53916 1.54845 1.54980 1.55308 1.56215 Alpha virt. eigenvalues -- 1.57248 1.57854 1.59133 1.59380 1.59980 Alpha virt. eigenvalues -- 1.61444 1.62443 1.63548 1.64372 1.64780 Alpha virt. eigenvalues -- 1.65905 1.67834 1.68452 1.69007 1.70291 Alpha virt. eigenvalues -- 1.71447 1.72555 1.74482 1.75181 1.75950 Alpha virt. eigenvalues -- 1.76459 1.78371 1.79124 1.81139 1.82157 Alpha virt. eigenvalues -- 1.89621 1.92229 1.92356 1.93373 1.96564 Alpha virt. eigenvalues -- 1.97775 2.00534 2.02399 2.02674 2.02989 Alpha virt. eigenvalues -- 2.06287 2.06403 2.06873 2.07997 2.09592 Alpha virt. eigenvalues -- 2.10009 2.11349 2.11832 2.12730 2.14230 Alpha virt. eigenvalues -- 2.16938 2.17082 2.19213 2.19817 2.20871 Alpha virt. eigenvalues -- 2.21245 2.21944 2.23263 2.24734 2.30135 Alpha virt. eigenvalues -- 2.32535 2.34543 2.36037 2.39191 2.40359 Alpha virt. eigenvalues -- 2.41562 2.44062 2.46318 2.47971 2.51562 Alpha virt. eigenvalues -- 2.53024 2.57869 2.59218 2.62358 2.63598 Alpha virt. eigenvalues -- 2.66616 2.69483 2.70537 2.71010 2.71659 Alpha virt. eigenvalues -- 2.72765 2.73077 2.73653 2.75187 2.76071 Alpha virt. eigenvalues -- 2.78980 2.80334 2.82498 2.84357 2.84972 Alpha virt. eigenvalues -- 2.85839 2.90443 2.92220 2.97356 2.99742 Alpha virt. eigenvalues -- 3.03063 3.05728 3.08428 3.10096 3.16280 Alpha virt. eigenvalues -- 3.19371 3.22945 3.24422 3.26981 3.29228 Alpha virt. eigenvalues -- 3.35596 3.40709 3.59543 3.60417 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.254407 2 P 1.249719 3 P 1.211913 4 O -0.606240 5 O -0.603322 6 O -0.568009 7 O -0.478567 8 O -0.521506 9 O -0.482502 10 O -0.464295 11 O -0.465993 12 O -0.522812 13 O -0.563871 14 O -0.462369 15 O -0.525668 16 O -0.496393 17 N -0.595455 18 N -0.847269 19 N -0.792614 20 N -0.664144 21 N -0.568446 22 C -0.038825 23 C 0.346418 24 C 0.046033 25 C 0.012542 26 C -0.315492 27 C 0.819186 28 C 0.746353 29 C 0.637692 30 C 0.068319 31 C 0.367946 32 H 0.320231 33 H 0.318072 34 H 0.318513 35 H 0.313174 36 H 0.262870 37 H 0.223160 38 H 0.250096 39 H 0.276072 40 H 0.192391 41 H 0.196873 42 H 0.212510 43 H 0.196027 44 H 0.164984 45 H 0.209848 46 H 0.194786 47 H 0.173659 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.254407 2 P 1.249719 3 P 1.211913 4 O -0.606240 5 O -0.603322 6 O -0.568009 7 O -0.158336 8 O -0.203434 9 O -0.169328 10 O -0.145782 11 O -0.203123 12 O -0.522812 13 O -0.563871 14 O -0.462369 15 O -0.525668 16 O -0.496393 17 N -0.122199 18 N -0.847269 19 N -0.516542 20 N -0.664144 21 N -0.568446 22 C 0.350439 23 C 0.558927 24 C 0.242060 25 C 0.177526 26 C 0.089142 27 C 0.819186 28 C 0.746353 29 C 0.637692 30 C 0.068319 31 C 0.541605 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 46 H 0.000000 47 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 19734.9528 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.3464 Y= 11.0366 Z= 0.7928 Tot= 15.8485 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H16N5O13P3\MILO\24-Oct-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\2_deoxyguanosine _5_triphosphate_3581\\0,1\P,0,-0.3475700358,0.5093820621,3.3217506635\ P,0,-1.4516738943,0.9860542238,0.7004121493\P,0,-0.3579429596,1.764523 9672,5.7828116226\O,0,-0.178655169,0.9039375045,1.7860757012\O,0,-0.23 3095804,1.9161289592,4.1348864921\O,0,-0.6869259788,0.6163104456,-0.65 03323816\O,0,0.9925115506,-0.2714401947,3.6302046335\O,0,-2.2479959535 ,-0.3676843072,0.97780159\O,0,-1.91125188,1.5563279142,6.0276200897\O, 0,-0.1447589051,3.244094674,6.3181568622\O,0,2.0340274459,3.2868976726 ,-3.6921165383\O,0,1.5125037065,0.5777736273,-2.3118802841\O,0,-1.6565 183864,-0.1500048574,3.6265303833\O,0,-2.151960167,2.279190131,0.73963 19692\O,0,0.6062271788,0.7260868727,6.2324507362\O,0,0.289372014,-5.39 30173732,-4.4135693451\N,0,-1.313399859,-2.9759433745,-0.8241152846\N, 0,1.7522571153,-1.0527799225,-3.9763185514\N,0,0.060790548,-1.87613835 75,-2.3478409734\N,0,-0.5710195659,-4.1597969101,-2.6741312902\N,0,1.9 605203277,-2.9450485935,-5.1839809873\C,0,-0.6703069208,1.5155794745,- 1.789841425\C,0,1.9025491909,0.3595007933,-3.6687022153\C,0,0.77427580 24,1.8024725317,-2.1871332453\C,0,0.8597557541,2.4994080952,-3.5661993 06\C,0,1.0237064216,1.3042139494,-4.5035118342\C,0,-0.6048597456,-3.05 14355964,-2.003397588\C,0,0.9028068034,-1.9866942412,-3.4314481242\C,0 ,0.2560301507,-4.3334983468,-3.810832385\C,0,1.0341261921,-3.140026880 6,-4.1739099947\C,0,2.3675926207,-1.7145329917,-5.0412486053\H,0,1.178 9811507,-0.2324019363,4.6020229928\H,0,-2.3783029041,-0.5161908909,1.9 490463062\H,0,0.7436817373,3.3612070488,6.6965116971\H,0,-2.2651376976 ,0.8642506879,5.4257349972\H,0,1.9765012806,4.0359474575,-3.0781749243 \H,0,-1.7169315974,-2.0876502067,-0.5515463282\H,0,-1.9128390226,-3.77 85273141,-0.6831460093\H,0,0.219743397,-1.151011995,-1.6579032931\H,0, -1.1985034243,2.4392468814,-1.5376455109\H,0,-1.2073524017,0.996974112 5,-2.5887878047\H,0,2.9630376139,0.6091436323,-3.7883766842\H,0,1.2573 000318,2.4009237246,-1.4051466352\H,0,-0.0421404873,3.0893772544,-3.78 63172444\H,0,1.487026187,1.5929875165,-5.4491382823\H,0,0.0599032671,0 .8289236808,-4.7120120791\H,0,3.1069014205,-1.2113826158,-5.651359048\ \Version=IA64L-G03RevC.02\State=1-A\HF=-2650.8439718\RMSD=2.704e-09\Di pole=0.0561669,5.5696992,2.8025117\PG=C01 [X(C10H16N5O13P3)]\\@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 3 minutes 22.4 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 24 22:13:20 2006.