Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/484746/Gau-9635.inp" -scrdir="/scratch/webmo-13362/484746/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9636. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-May-2020 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) OPT Geom=Connectivity --------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- C10H15O8N2P ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 N 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 O 10 B10 9 A9 8 D8 0 N 10 B11 11 A10 9 D9 0 C 7 B12 6 A11 5 D10 0 O 13 B13 7 A12 6 D11 0 H 12 B14 13 A13 14 D12 0 C 9 B15 8 A14 7 D13 0 H 16 B16 9 A15 8 D14 0 H 16 B17 9 A16 8 D15 0 H 16 B18 9 A17 8 D16 0 H 8 B19 7 A18 6 D17 0 C 6 B20 5 A19 4 D18 0 C 4 B21 5 A20 6 D19 0 O 22 B22 4 A21 5 D20 0 H 23 B23 22 A22 4 D21 0 H 22 B24 23 A23 24 D22 0 H 21 B25 22 A24 23 D23 0 H 21 B26 22 A25 23 D24 0 H 6 B27 5 A26 4 D25 0 H 4 B28 5 A27 6 D26 0 H 3 B29 2 A28 1 D27 0 H 3 B30 2 A29 1 D28 0 O 1 B31 2 A30 3 D29 0 H 32 B32 1 A31 2 D30 0 O 1 B33 2 A32 3 D31 0 H 34 B34 1 A33 2 D32 0 O 1 B35 2 A34 3 D33 0 Variables: B1 1.61842 B2 1.41839 B3 1.52309 B4 1.44072 B5 1.43464 B6 1.43371 B7 1.38893 B8 1.33876 B9 1.48711 B10 1.22808 B11 1.38662 B12 1.41128 B13 1.2328 B14 1.01624 B15 1.495 B16 1.09468 B17 1.09367 B18 1.09501 B19 1.07772 B20 1.51999 B21 1.52226 B22 1.42596 B23 0.97245 B24 1.09413 B25 1.0966 B26 1.09458 B27 1.0966 B28 1.09575 B29 1.09218 B30 1.09523 B31 1.61705 B32 0.98091 B33 1.61702 B34 0.98084 B35 1.50085 A1 118.44643 A2 108.84328 A3 107.90507 A4 109.28833 A5 109.32737 A6 118.47 A7 124.4641 A8 118.3519 A9 121.60702 A10 123.56967 A11 121.17467 A12 123.8651 A13 116.42913 A14 123.59945 A15 110.4052 A16 112.08593 A17 110.43669 A18 117.67342 A19 107.34064 A20 106.25419 A21 109.90213 A22 107.39705 A23 107.52998 A24 109.66884 A25 114.16647 A26 107.26369 A27 106.94759 A28 110.01644 A29 108.69974 A30 103.73916 A31 118.96164 A32 102.87036 A33 118.92917 A34 114.99566 D1 179.99891 D2 62.4125 D3 108.59872 D4 -131.66849 D5 32.89248 D6 -179.99867 D7 0.01804 D8 179.95229 D9 179.98976 D10 -147.12004 D11 0.02324 D12 -0.01804 D13 179.99786 D14 117.1631 D15 -3.09161 D16 -122.82683 D17 -0.53053 D18 -8.97914 D19 -12.74386 D20 -87.6655 D21 176.31567 D22 -60.03293 D23 -158.27245 D24 -37.09271 D25 109.33192 D26 -132.91767 D27 -56.45235 D28 61.28342 D29 53.1576 D30 175.23574 D31 -54.22885 D32 -173.84053 D33 -179.99976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6184 estimate D2E/DX2 ! ! R2 R(1,32) 1.6171 estimate D2E/DX2 ! ! R3 R(1,34) 1.617 estimate D2E/DX2 ! ! R4 R(1,36) 1.5008 estimate D2E/DX2 ! ! R5 R(2,3) 1.4184 estimate D2E/DX2 ! ! R6 R(3,4) 1.5231 estimate D2E/DX2 ! ! R7 R(3,30) 1.0922 estimate D2E/DX2 ! ! R8 R(3,31) 1.0952 estimate D2E/DX2 ! ! R9 R(4,5) 1.4407 estimate D2E/DX2 ! ! R10 R(4,22) 1.5223 estimate D2E/DX2 ! ! R11 R(4,29) 1.0958 estimate D2E/DX2 ! ! R12 R(5,6) 1.4346 estimate D2E/DX2 ! ! R13 R(6,7) 1.4337 estimate D2E/DX2 ! ! R14 R(6,21) 1.52 estimate D2E/DX2 ! ! R15 R(6,28) 1.0966 estimate D2E/DX2 ! ! R16 R(7,8) 1.3889 estimate D2E/DX2 ! ! R17 R(7,13) 1.4113 estimate D2E/DX2 ! ! R18 R(8,9) 1.3388 estimate D2E/DX2 ! ! R19 R(8,20) 1.0777 estimate D2E/DX2 ! ! R20 R(9,10) 1.4871 estimate D2E/DX2 ! ! R21 R(9,16) 1.495 estimate D2E/DX2 ! ! R22 R(10,11) 1.2281 estimate D2E/DX2 ! ! R23 R(10,12) 1.3866 estimate D2E/DX2 ! ! R24 R(12,13) 1.3994 estimate D2E/DX2 ! ! R25 R(12,15) 1.0162 estimate D2E/DX2 ! ! R26 R(13,14) 1.2328 estimate D2E/DX2 ! ! R27 R(16,17) 1.0947 estimate D2E/DX2 ! ! R28 R(16,18) 1.0937 estimate D2E/DX2 ! ! R29 R(16,19) 1.095 estimate D2E/DX2 ! ! R30 R(21,22) 1.5113 estimate D2E/DX2 ! ! R31 R(21,26) 1.0966 estimate D2E/DX2 ! ! R32 R(21,27) 1.0946 estimate D2E/DX2 ! ! R33 R(22,23) 1.426 estimate D2E/DX2 ! ! R34 R(22,25) 1.0941 estimate D2E/DX2 ! ! R35 R(23,24) 0.9725 estimate D2E/DX2 ! ! R36 R(32,33) 0.9809 estimate D2E/DX2 ! ! R37 R(34,35) 0.9808 estimate D2E/DX2 ! ! A1 A(2,1,32) 103.7392 estimate D2E/DX2 ! ! A2 A(2,1,34) 102.8704 estimate D2E/DX2 ! ! A3 A(2,1,36) 114.9957 estimate D2E/DX2 ! ! A4 A(32,1,34) 103.3012 estimate D2E/DX2 ! ! A5 A(32,1,36) 115.3123 estimate D2E/DX2 ! ! A6 A(34,1,36) 114.984 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.4464 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.8433 estimate D2E/DX2 ! ! A9 A(2,3,30) 110.0164 estimate D2E/DX2 ! ! A10 A(2,3,31) 108.6997 estimate D2E/DX2 ! ! A11 A(4,3,30) 112.3882 estimate D2E/DX2 ! ! A12 A(4,3,31) 109.0963 estimate D2E/DX2 ! ! A13 A(30,3,31) 107.7255 estimate D2E/DX2 ! ! A14 A(3,4,5) 107.9051 estimate D2E/DX2 ! ! A15 A(3,4,22) 112.9001 estimate D2E/DX2 ! ! A16 A(3,4,29) 110.1503 estimate D2E/DX2 ! ! A17 A(5,4,22) 106.2542 estimate D2E/DX2 ! ! A18 A(5,4,29) 106.9476 estimate D2E/DX2 ! ! A19 A(22,4,29) 112.333 estimate D2E/DX2 ! ! A20 A(4,5,6) 109.2883 estimate D2E/DX2 ! ! A21 A(5,6,7) 109.3274 estimate D2E/DX2 ! ! A22 A(5,6,21) 107.3406 estimate D2E/DX2 ! ! A23 A(5,6,28) 107.2637 estimate D2E/DX2 ! ! A24 A(7,6,21) 112.82 estimate D2E/DX2 ! ! A25 A(7,6,28) 109.7947 estimate D2E/DX2 ! ! A26 A(21,6,28) 110.1119 estimate D2E/DX2 ! ! A27 A(6,7,8) 118.47 estimate D2E/DX2 ! ! A28 A(6,7,13) 121.1747 estimate D2E/DX2 ! ! A29 A(8,7,13) 120.3553 estimate D2E/DX2 ! ! A30 A(7,8,9) 124.4641 estimate D2E/DX2 ! ! A31 A(7,8,20) 117.6734 estimate D2E/DX2 ! ! A32 A(9,8,20) 117.8604 estimate D2E/DX2 ! ! A33 A(8,9,10) 118.3519 estimate D2E/DX2 ! ! A34 A(8,9,16) 123.5994 estimate D2E/DX2 ! ! A35 A(10,9,16) 118.0487 estimate D2E/DX2 ! ! A36 A(9,10,11) 121.607 estimate D2E/DX2 ! ! A37 A(9,10,12) 114.8233 estimate D2E/DX2 ! ! A38 A(11,10,12) 123.5697 estimate D2E/DX2 ! ! A39 A(10,12,13) 126.9735 estimate D2E/DX2 ! ! A40 A(10,12,15) 116.5974 estimate D2E/DX2 ! ! A41 A(13,12,15) 116.4291 estimate D2E/DX2 ! ! A42 A(7,13,12) 115.0319 estimate D2E/DX2 ! ! A43 A(7,13,14) 123.8651 estimate D2E/DX2 ! ! A44 A(12,13,14) 121.103 estimate D2E/DX2 ! ! A45 A(9,16,17) 110.4052 estimate D2E/DX2 ! ! A46 A(9,16,18) 112.0859 estimate D2E/DX2 ! ! A47 A(9,16,19) 110.4367 estimate D2E/DX2 ! ! A48 A(17,16,18) 107.8474 estimate D2E/DX2 ! ! A49 A(17,16,19) 108.5131 estimate D2E/DX2 ! ! A50 A(18,16,19) 107.4205 estimate D2E/DX2 ! ! A51 A(6,21,22) 102.49 estimate D2E/DX2 ! ! A52 A(6,21,26) 111.106 estimate D2E/DX2 ! ! A53 A(6,21,27) 111.5089 estimate D2E/DX2 ! ! A54 A(22,21,26) 109.6688 estimate D2E/DX2 ! ! A55 A(22,21,27) 114.1665 estimate D2E/DX2 ! ! A56 A(26,21,27) 107.8784 estimate D2E/DX2 ! ! A57 A(4,22,21) 103.0897 estimate D2E/DX2 ! ! A58 A(4,22,23) 109.9021 estimate D2E/DX2 ! ! A59 A(4,22,25) 113.223 estimate D2E/DX2 ! ! A60 A(21,22,23) 109.6886 estimate D2E/DX2 ! ! A61 A(21,22,25) 113.3556 estimate D2E/DX2 ! ! A62 A(23,22,25) 107.53 estimate D2E/DX2 ! ! A63 A(22,23,24) 107.397 estimate D2E/DX2 ! ! A64 A(1,32,33) 118.9616 estimate D2E/DX2 ! ! A65 A(1,34,35) 118.9292 estimate D2E/DX2 ! ! D1 D(32,1,2,3) 53.1576 estimate D2E/DX2 ! ! D2 D(34,1,2,3) -54.2289 estimate D2E/DX2 ! ! D3 D(36,1,2,3) -179.9998 estimate D2E/DX2 ! ! D4 D(2,1,32,33) 175.2357 estimate D2E/DX2 ! ! D5 D(34,1,32,33) -77.7008 estimate D2E/DX2 ! ! D6 D(36,1,32,33) 48.5923 estimate D2E/DX2 ! ! D7 D(2,1,34,35) -173.8405 estimate D2E/DX2 ! ! D8 D(32,1,34,35) 78.4401 estimate D2E/DX2 ! ! D9 D(36,1,34,35) -48.0621 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 179.9989 estimate D2E/DX2 ! ! D11 D(1,2,3,30) -56.4523 estimate D2E/DX2 ! ! D12 D(1,2,3,31) 61.2834 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 62.4125 estimate D2E/DX2 ! ! D14 D(2,3,4,22) 179.5283 estimate D2E/DX2 ! ! D15 D(2,3,4,29) -54.002 estimate D2E/DX2 ! ! D16 D(30,3,4,5) -59.7104 estimate D2E/DX2 ! ! D17 D(30,3,4,22) 57.4054 estimate D2E/DX2 ! ! D18 D(30,3,4,29) -176.1249 estimate D2E/DX2 ! ! D19 D(31,3,4,5) -179.1211 estimate D2E/DX2 ! ! D20 D(31,3,4,22) -62.0053 estimate D2E/DX2 ! ! D21 D(31,3,4,29) 64.4645 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 108.5987 estimate D2E/DX2 ! ! D23 D(22,4,5,6) -12.7439 estimate D2E/DX2 ! ! D24 D(29,4,5,6) -132.9177 estimate D2E/DX2 ! ! D25 D(3,4,22,21) -88.8766 estimate D2E/DX2 ! ! D26 D(3,4,22,23) 154.2484 estimate D2E/DX2 ! ! D27 D(3,4,22,25) 33.9887 estimate D2E/DX2 ! ! D28 D(5,4,22,21) 29.2095 estimate D2E/DX2 ! ! D29 D(5,4,22,23) -87.6655 estimate D2E/DX2 ! ! D30 D(5,4,22,25) 152.0747 estimate D2E/DX2 ! ! D31 D(29,4,22,21) 145.8267 estimate D2E/DX2 ! ! D32 D(29,4,22,23) 28.9516 estimate D2E/DX2 ! ! D33 D(29,4,22,25) -91.3081 estimate D2E/DX2 ! ! D34 D(4,5,6,7) -131.6685 estimate D2E/DX2 ! ! D35 D(4,5,6,21) -8.9791 estimate D2E/DX2 ! ! D36 D(4,5,6,28) 109.3319 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 32.8925 estimate D2E/DX2 ! ! D38 D(5,6,7,13) -147.12 estimate D2E/DX2 ! ! D39 D(21,6,7,8) -86.4647 estimate D2E/DX2 ! ! D40 D(21,6,7,13) 93.5228 estimate D2E/DX2 ! ! D41 D(28,6,7,8) 150.3104 estimate D2E/DX2 ! ! D42 D(28,6,7,13) -29.7021 estimate D2E/DX2 ! ! D43 D(5,6,21,22) 26.872 estimate D2E/DX2 ! ! D44 D(5,6,21,26) -90.195 estimate D2E/DX2 ! ! D45 D(5,6,21,27) 149.4192 estimate D2E/DX2 ! ! D46 D(7,6,21,22) 147.3729 estimate D2E/DX2 ! ! D47 D(7,6,21,26) 30.3058 estimate D2E/DX2 ! ! D48 D(7,6,21,27) -90.0799 estimate D2E/DX2 ! ! D49 D(28,6,21,22) -89.5787 estimate D2E/DX2 ! ! D50 D(28,6,21,26) 153.3543 estimate D2E/DX2 ! ! D51 D(28,6,21,27) 32.9685 estimate D2E/DX2 ! ! D52 D(6,7,8,9) -179.9987 estimate D2E/DX2 ! ! D53 D(6,7,8,20) -0.5305 estimate D2E/DX2 ! ! D54 D(13,7,8,9) 0.0137 estimate D2E/DX2 ! ! D55 D(13,7,8,20) 179.4819 estimate D2E/DX2 ! ! D56 D(6,7,13,12) 179.9907 estimate D2E/DX2 ! ! D57 D(6,7,13,14) 0.0232 estimate D2E/DX2 ! ! D58 D(8,7,13,12) -0.0221 estimate D2E/DX2 ! ! D59 D(8,7,13,14) -179.9895 estimate D2E/DX2 ! ! D60 D(7,8,9,10) 0.018 estimate D2E/DX2 ! ! D61 D(7,8,9,16) 179.9979 estimate D2E/DX2 ! ! D62 D(20,8,9,10) -179.4492 estimate D2E/DX2 ! ! D63 D(20,8,9,16) 0.5306 estimate D2E/DX2 ! ! D64 D(8,9,10,11) 179.9523 estimate D2E/DX2 ! ! D65 D(8,9,10,12) -0.0383 estimate D2E/DX2 ! ! D66 D(16,9,10,11) -0.0287 estimate D2E/DX2 ! ! D67 D(16,9,10,12) 179.9807 estimate D2E/DX2 ! ! D68 D(8,9,16,17) 117.1631 estimate D2E/DX2 ! ! D69 D(8,9,16,18) -3.0916 estimate D2E/DX2 ! ! D70 D(8,9,16,19) -122.8268 estimate D2E/DX2 ! ! D71 D(10,9,16,17) -62.857 estimate D2E/DX2 ! ! D72 D(10,9,16,18) 176.8883 estimate D2E/DX2 ! ! D73 D(10,9,16,19) 57.153 estimate D2E/DX2 ! ! D74 D(9,10,12,13) 0.0313 estimate D2E/DX2 ! ! D75 D(9,10,12,15) -179.984 estimate D2E/DX2 ! ! D76 D(11,10,12,13) -179.9591 estimate D2E/DX2 ! ! D77 D(11,10,12,15) 0.0256 estimate D2E/DX2 ! ! D78 D(10,12,13,7) -0.0018 estimate D2E/DX2 ! ! D79 D(10,12,13,14) 179.9667 estimate D2E/DX2 ! ! D80 D(15,12,13,7) -179.9865 estimate D2E/DX2 ! ! D81 D(15,12,13,14) -0.018 estimate D2E/DX2 ! ! D82 D(6,21,22,4) -33.3884 estimate D2E/DX2 ! ! D83 D(6,21,22,23) 83.6378 estimate D2E/DX2 ! ! D84 D(6,21,22,25) -156.1651 estimate D2E/DX2 ! ! D85 D(26,21,22,4) 84.7013 estimate D2E/DX2 ! ! D86 D(26,21,22,23) -158.2724 estimate D2E/DX2 ! ! D87 D(26,21,22,25) -38.0754 estimate D2E/DX2 ! ! D88 D(27,21,22,4) -154.1189 estimate D2E/DX2 ! ! D89 D(27,21,22,23) -37.0927 estimate D2E/DX2 ! ! D90 D(27,21,22,25) 83.1043 estimate D2E/DX2 ! ! D91 D(4,22,23,24) 176.3157 estimate D2E/DX2 ! ! D92 D(21,22,23,24) 63.6493 estimate D2E/DX2 ! ! D93 D(25,22,23,24) -60.0329 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 205 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.618425 3 6 0 1.247138 0.000000 2.294057 4 6 0 0.993051 0.000027 3.795807 5 8 0 0.293159 -1.215031 4.126642 6 6 0 1.176551 -2.091363 4.840690 7 7 0 1.111241 -3.402898 4.265244 8 6 0 0.887902 -3.516138 2.899077 9 6 0 0.805107 -4.677731 2.238685 10 6 0 0.960717 -5.940463 3.008617 11 8 0 0.894648 -7.038960 2.463525 12 7 0 1.181962 -5.770586 4.366893 13 6 0 1.269270 -4.558189 5.060259 14 8 0 1.469635 -4.533071 6.276413 15 1 0 1.292508 -6.616468 4.919163 16 6 0 0.563895 -4.777127 0.766627 17 1 0 1.418119 -5.249251 0.270916 18 1 0 0.410297 -3.796244 0.307940 19 1 0 -0.329937 -5.376775 0.565273 20 1 0 0.764935 -2.606164 2.334887 21 6 0 2.569007 -1.485853 4.771355 22 6 0 2.276817 -0.011514 4.613779 23 8 0 2.042014 0.571212 5.893881 24 1 0 2.865556 0.491933 6.404913 25 1 0 3.093190 0.544601 4.143261 26 1 0 3.114638 -1.849977 3.892589 27 1 0 3.158932 -1.733341 5.659523 28 1 0 0.831209 -2.124633 5.880957 29 1 0 0.333944 0.832281 4.067107 30 1 0 1.845979 -0.855265 1.973491 31 1 0 1.793316 0.909822 2.023045 32 8 0 0.941866 -1.257078 -0.384053 33 1 0 1.039676 -1.506501 -1.327662 34 8 0 0.921480 1.279021 -0.360184 35 1 0 1.005995 1.553900 -1.297922 36 8 0 -1.360279 0.000006 -0.634183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.618425 0.000000 3 C 2.611140 1.418391 0.000000 4 C 3.923557 2.393145 1.523093 0.000000 5 O 4.311776 2.802391 2.396819 1.440717 0.000000 6 C 5.402809 4.017594 3.296077 2.345073 1.434644 7 N 5.568382 4.451991 3.934942 3.437185 2.339922 8 C 4.642870 3.845994 3.585851 3.630234 2.675020 9 C 5.247959 4.786866 4.698896 4.933698 3.977030 10 C 6.727841 6.176140 5.990136 5.992507 4.901564 11 O 7.511079 7.145737 7.049818 7.164636 6.086535 12 N 7.332561 6.500059 6.131929 5.801879 4.647663 13 C 6.927796 5.851013 5.331928 4.738404 3.605710 14 O 7.880477 6.663739 6.037996 5.189366 4.124925 15 H 8.345442 7.506204 7.118349 6.717858 5.549983 16 C 4.870999 4.885128 5.061700 5.672857 4.904236 17 H 5.444179 5.601917 5.628229 6.337228 5.692723 18 H 3.830749 4.036977 4.365367 5.188111 4.610734 19 H 5.416466 5.488870 5.863921 6.410667 5.512868 20 H 3.581748 2.809010 2.650713 2.996424 2.316940 21 C 5.619020 4.329957 3.176807 2.375536 2.380857 22 C 5.144996 3.762469 2.538008 1.522257 2.370791 23 O 6.263700 4.772382 3.730529 2.414227 3.061420 24 H 7.033940 5.600346 4.445268 3.248951 3.836856 25 H 5.199137 4.029791 2.669092 2.197241 3.307076 26 H 5.317484 4.277290 3.076569 2.816561 2.901497 27 H 6.709212 5.414222 4.240966 3.342012 3.291052 28 H 6.307982 4.834683 4.189621 2.981313 2.048047 29 H 4.164802 2.607730 2.161093 1.095752 2.048583 30 H 2.834393 2.065233 1.092177 2.186285 2.678943 31 H 2.852450 2.051214 1.095233 2.147286 3.345234 32 O 1.617051 2.545049 2.974174 4.365107 4.557297 33 H 2.261229 3.468414 3.928031 5.340574 5.512864 34 O 1.617019 2.529805 2.964278 4.348932 5.171720 35 H 2.260803 3.454230 3.921105 5.325482 6.131966 36 O 1.500849 2.631463 3.920869 5.016271 5.184171 6 7 8 9 10 6 C 0.000000 7 N 1.433712 0.000000 8 C 2.425523 1.388926 0.000000 9 C 3.687506 2.413681 1.338757 0.000000 10 C 4.268331 2.835667 2.427891 1.487111 0.000000 11 O 5.496281 4.063749 3.549652 2.373599 1.228082 12 N 3.709608 2.370923 2.706195 2.421904 1.386623 13 C 2.478314 1.411283 2.429407 2.861995 2.493015 14 O 2.847655 2.334639 3.574768 4.094603 3.594196 15 H 4.527271 3.284433 3.722432 3.343834 2.053596 16 C 4.917994 3.798475 2.498483 1.494998 2.556822 17 H 5.559987 4.411105 3.192498 2.138816 2.860419 18 H 4.903018 4.038106 2.649633 2.158859 3.492033 19 H 5.598449 4.434295 3.223623 2.139462 2.820188 20 H 2.591041 2.116835 1.077721 2.074189 3.407314 21 C 1.519995 2.460954 3.233202 4.440028 5.053454 22 C 2.363862 3.602989 4.141458 5.438803 6.281807 23 O 2.991245 4.394582 5.196851 6.514738 7.203879 24 H 3.460195 4.777605 5.680372 6.951858 7.519239 25 H 3.332899 4.418795 4.785487 6.011280 6.920326 26 H 2.171025 2.562037 2.953220 4.008182 4.706682 27 H 2.174513 2.987386 3.994497 5.090389 5.436850 28 H 1.096596 2.079160 3.291065 4.448048 4.777831 29 H 3.139444 4.310475 4.536509 5.824548 6.883554 30 H 3.193259 3.504626 2.975713 3.970515 5.264448 31 H 4.162528 4.908385 4.601775 5.678364 6.970723 32 O 5.296135 5.123397 3.985625 4.312578 5.783135 33 H 6.197529 5.906102 4.682627 4.778133 6.202384 34 O 6.202712 6.584145 5.798056 6.500043 7.966888 35 H 7.141399 7.451828 6.582859 7.168066 8.643714 36 O 6.386201 6.456977 5.468227 5.901143 7.344806 11 12 13 14 15 11 O 0.000000 12 N 2.305241 0.000000 13 C 3.610761 1.399387 0.000000 14 O 4.598718 2.293570 1.232805 0.000000 15 H 2.523282 1.016238 2.063240 2.492799 0.000000 16 C 2.846885 3.785616 4.356692 5.589067 4.599741 17 H 2.878301 4.135770 4.841233 6.048270 4.846779 18 H 3.923819 4.579148 4.889063 6.106372 5.476801 19 H 2.804609 4.110139 4.840708 6.047100 4.808901 20 H 4.436559 3.783718 3.390045 4.443557 4.799933 21 C 6.242320 4.521771 3.348437 3.572024 5.289094 22 C 7.477899 5.867415 4.678327 4.884708 6.684874 23 O 8.426062 6.579497 5.253839 5.150501 7.292091 24 H 8.725444 6.797584 5.464426 5.216874 7.430430 25 H 8.072515 6.601847 5.496002 5.741866 7.424647 26 H 5.822038 4.396745 3.478973 3.948120 5.205137 27 H 6.594770 4.677462 3.451045 3.327577 5.279830 28 H 5.986107 3.963380 2.605309 2.522805 4.616755 29 H 8.052472 6.663847 5.560428 5.912515 7.558354 30 H 6.275608 5.507238 4.855139 5.673009 6.494211 31 H 8.011540 7.105999 6.276818 6.915273 8.079812 32 O 6.445238 6.557506 6.375348 7.441269 7.547855 33 H 6.708370 7.115519 7.083152 8.195544 8.074559 34 O 8.784239 8.491764 7.973405 8.838852 9.505152 35 H 9.380732 9.261165 8.823458 9.728141 10.270791 36 O 8.014208 8.048197 7.753602 8.735762 9.036297 16 17 18 19 20 16 C 0.000000 17 H 1.094682 0.000000 18 H 1.093671 1.768701 0.000000 19 H 1.095015 1.777248 1.764156 0.000000 20 H 2.685691 3.416509 2.377093 3.465049 0.000000 21 C 5.557950 5.978433 5.469919 6.421393 3.232050 22 C 6.359697 6.857966 6.028957 7.209132 3.769793 23 O 7.555018 8.116944 7.275982 8.330593 4.938936 24 H 8.053006 8.525385 7.847919 8.874362 5.529550 25 H 6.791154 7.167261 6.383614 7.718969 4.314894 26 H 4.984589 5.248786 4.893988 5.947641 2.918794 27 H 6.319754 6.665519 6.360032 7.169255 4.188824 28 H 5.767456 6.448276 5.833521 6.338863 3.579228 29 H 6.512412 7.250623 5.963255 7.159327 3.874177 30 H 4.298984 4.731695 3.672138 5.211693 2.089237 31 H 5.952432 6.414430 5.196286 6.793718 3.676544 32 O 3.722589 4.073480 2.684917 4.414816 3.040391 33 H 3.912723 4.087400 2.883441 4.520847 3.833928 34 O 6.170453 6.577481 5.144512 6.835359 4.731023 35 H 6.673808 6.993851 5.617622 7.300031 5.528250 36 O 5.337200 6.007777 4.293489 5.604469 4.485982 21 22 23 24 25 21 C 0.000000 22 C 1.511251 0.000000 23 O 2.401937 1.425961 0.000000 24 H 2.582264 1.951469 0.972450 0.000000 25 H 2.189067 1.094129 2.042144 2.273689 0.000000 26 H 1.096600 2.145229 3.319315 3.443597 2.407758 27 H 1.094580 2.199180 2.571652 2.365062 2.737223 28 H 2.158518 2.856710 2.955300 3.355520 3.906528 29 H 3.296243 2.187600 2.514510 3.462691 2.775248 30 H 2.957778 2.805112 4.176449 4.742571 2.867588 31 H 3.727488 2.791870 3.893569 4.530463 2.513638 32 O 5.410930 5.320888 6.630643 7.269779 5.326426 33 H 6.287868 6.250298 7.581046 8.192697 6.193136 34 O 6.057356 5.314389 6.392959 7.082759 5.053386 35 H 6.965574 6.246096 7.332192 7.994961 5.914519 36 O 6.845941 6.385116 7.383596 8.224873 6.553925 26 27 28 29 30 26 H 0.000000 27 H 1.771334 0.000000 28 H 3.040246 2.370746 0.000000 29 H 3.867458 4.135065 3.504379 0.000000 30 H 2.506369 4.010199 4.231943 3.085010 0.000000 31 H 3.585747 4.698425 5.001706 2.512762 1.766568 32 O 4.833439 6.455000 6.325761 4.954576 2.556734 33 H 5.628006 7.305029 7.238075 5.922119 3.460035 34 O 5.717224 7.093475 7.109491 4.488395 3.294831 35 H 6.555468 7.990440 8.068362 5.454899 4.148710 36 O 6.628649 7.939679 7.194704 5.066084 4.220372 31 32 33 34 35 31 H 0.000000 32 O 3.348813 0.000000 33 H 4.199265 0.980905 0.000000 34 O 2.564408 2.536293 2.951121 0.000000 35 H 3.473259 2.956496 3.060731 0.980843 0.000000 36 O 4.223007 2.634900 2.917235 2.630091 2.907643 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.398086 -1.045163 -0.202007 2 8 0 2.449677 0.182001 -0.664485 3 6 0 1.879042 1.009253 0.336446 4 6 0 1.034621 2.083797 -0.335954 5 8 0 -0.030947 1.427564 -1.049808 6 6 0 -1.272542 1.665345 -0.371497 7 7 0 -1.972919 0.424198 -0.214801 8 6 0 -1.231424 -0.736161 -0.033500 9 6 0 -1.759903 -1.956008 0.124467 10 6 0 -3.240679 -2.091903 0.106177 11 8 0 -3.788711 -3.182175 0.244574 12 7 0 -3.932054 -0.904013 -0.077239 13 6 0 -3.382984 0.372513 -0.242430 14 8 0 -4.103682 1.360356 -0.399178 15 1 0 -4.946277 -0.965773 -0.093886 16 6 0 -0.942802 -3.192850 0.318338 17 1 0 -1.148782 -3.636772 1.297539 18 1 0 0.130356 -2.989859 0.261386 19 1 0 -1.178174 -3.931688 -0.454822 20 1 0 -0.157325 -0.648052 -0.028016 21 6 0 -0.943717 2.328382 0.956148 22 6 0 0.366231 3.021290 0.659852 23 8 0 0.114051 4.282884 0.044912 24 1 0 -0.364059 4.830699 0.690644 25 1 0 0.971432 3.204955 1.552665 26 1 0 -0.795799 1.580992 1.744855 27 1 0 -1.744353 3.002056 1.277473 28 1 0 -1.860322 2.346912 -0.997999 29 1 0 1.632195 2.623299 -1.079267 30 1 0 1.300415 0.403344 1.037100 31 1 0 2.687477 1.488559 0.898791 32 8 0 2.487921 -1.854100 0.861984 33 1 0 2.828116 -2.694806 1.235689 34 8 0 4.500860 -0.316777 0.729709 35 1 0 5.257925 -0.841248 1.067107 36 8 0 3.960286 -1.869555 -1.323102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3597934 0.2009515 0.1371630 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2013.0694354198 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 9.95D-04 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.81959389 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0078 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26875 -19.21062 -19.20993 -19.20517 -19.17309 Alpha occ. eigenvalues -- -19.16762 -19.13119 -19.12092 -19.11913 -14.40450 Alpha occ. eigenvalues -- -14.39126 -10.34232 -10.29725 -10.29300 -10.27060 Alpha occ. eigenvalues -- -10.26816 -10.26479 -10.24355 -10.21250 -10.20154 Alpha occ. eigenvalues -- -10.18338 -6.71186 -4.87613 -4.87595 -4.87351 Alpha occ. eigenvalues -- -1.11809 -1.08199 -1.06616 -1.05917 -1.05078 Alpha occ. eigenvalues -- -1.03926 -1.03192 -0.97356 -0.96229 -0.93017 Alpha occ. eigenvalues -- -0.81862 -0.81402 -0.78724 -0.72044 -0.70644 Alpha occ. eigenvalues -- -0.67133 -0.66751 -0.65572 -0.62281 -0.60793 Alpha occ. eigenvalues -- -0.59647 -0.56791 -0.55918 -0.55288 -0.53066 Alpha occ. eigenvalues -- -0.52590 -0.51977 -0.49481 -0.48224 -0.47693 Alpha occ. eigenvalues -- -0.46512 -0.45931 -0.45730 -0.43794 -0.43300 Alpha occ. eigenvalues -- -0.42567 -0.42416 -0.42025 -0.41505 -0.41126 Alpha occ. eigenvalues -- -0.40290 -0.39457 -0.38690 -0.37988 -0.37620 Alpha occ. eigenvalues -- -0.37141 -0.36763 -0.36057 -0.34801 -0.33969 Alpha occ. eigenvalues -- -0.33348 -0.30499 -0.29408 -0.29277 -0.29142 Alpha occ. eigenvalues -- -0.28228 -0.27927 -0.25448 -0.22989 Alpha virt. eigenvalues -- -0.02682 -0.00122 0.00780 0.04299 0.04587 Alpha virt. eigenvalues -- 0.06813 0.07933 0.08431 0.09656 0.10107 Alpha virt. eigenvalues -- 0.10683 0.11242 0.11921 0.12314 0.13105 Alpha virt. eigenvalues -- 0.13245 0.14873 0.15023 0.15899 0.16397 Alpha virt. eigenvalues -- 0.16888 0.18195 0.18320 0.19061 0.19702 Alpha virt. eigenvalues -- 0.20273 0.21145 0.22421 0.22754 0.24096 Alpha virt. eigenvalues -- 0.25356 0.25698 0.27303 0.29872 0.30321 Alpha virt. eigenvalues -- 0.31709 0.33169 0.34766 0.35087 0.35394 Alpha virt. eigenvalues -- 0.37600 0.38950 0.39939 0.46684 0.47520 Alpha virt. eigenvalues -- 0.48330 0.50245 0.51958 0.53007 0.53782 Alpha virt. eigenvalues -- 0.53980 0.54364 0.55332 0.55570 0.57115 Alpha virt. eigenvalues -- 0.58079 0.58726 0.59063 0.60479 0.61293 Alpha virt. eigenvalues -- 0.61716 0.63617 0.65989 0.66387 0.67194 Alpha virt. eigenvalues -- 0.68990 0.69333 0.70101 0.71371 0.72733 Alpha virt. eigenvalues -- 0.74487 0.75581 0.76558 0.76936 0.77154 Alpha virt. eigenvalues -- 0.79782 0.80046 0.80704 0.81798 0.81972 Alpha virt. eigenvalues -- 0.82624 0.84096 0.84255 0.85027 0.85530 Alpha virt. eigenvalues -- 0.85851 0.86359 0.86669 0.87589 0.87865 Alpha virt. eigenvalues -- 0.89240 0.90497 0.90769 0.91818 0.93106 Alpha virt. eigenvalues -- 0.93608 0.94528 0.95697 0.96451 0.96979 Alpha virt. eigenvalues -- 0.98380 0.99376 1.00233 1.00716 1.02085 Alpha virt. eigenvalues -- 1.03711 1.04687 1.05077 1.06453 1.06582 Alpha virt. eigenvalues -- 1.07858 1.09255 1.10513 1.11006 1.12665 Alpha virt. eigenvalues -- 1.15339 1.15575 1.17551 1.17624 1.19994 Alpha virt. eigenvalues -- 1.20548 1.22692 1.23264 1.26325 1.27870 Alpha virt. eigenvalues -- 1.28988 1.30247 1.32077 1.33878 1.35376 Alpha virt. eigenvalues -- 1.36739 1.36846 1.37208 1.39139 1.40498 Alpha virt. eigenvalues -- 1.41445 1.41854 1.44119 1.45695 1.47270 Alpha virt. eigenvalues -- 1.48773 1.51201 1.52847 1.55526 1.56806 Alpha virt. eigenvalues -- 1.58986 1.61177 1.61876 1.62934 1.64598 Alpha virt. eigenvalues -- 1.66604 1.68013 1.69312 1.70600 1.73650 Alpha virt. eigenvalues -- 1.74105 1.75742 1.75791 1.76666 1.77697 Alpha virt. eigenvalues -- 1.79320 1.80757 1.80826 1.81101 1.81336 Alpha virt. eigenvalues -- 1.81825 1.82079 1.84099 1.84262 1.86393 Alpha virt. eigenvalues -- 1.86662 1.86722 1.88766 1.88926 1.89341 Alpha virt. eigenvalues -- 1.92536 1.93786 1.94776 1.96882 1.97026 Alpha virt. eigenvalues -- 1.99744 2.00427 2.00932 2.01806 2.02172 Alpha virt. eigenvalues -- 2.05086 2.05981 2.07522 2.10603 2.11110 Alpha virt. eigenvalues -- 2.11998 2.13053 2.14334 2.15407 2.15987 Alpha virt. eigenvalues -- 2.17740 2.19313 2.19698 2.22419 2.25766 Alpha virt. eigenvalues -- 2.27434 2.30193 2.31331 2.32606 2.34845 Alpha virt. eigenvalues -- 2.35335 2.35956 2.36714 2.38252 2.39542 Alpha virt. eigenvalues -- 2.40192 2.42262 2.45155 2.45888 2.46471 Alpha virt. eigenvalues -- 2.49815 2.52203 2.53157 2.56498 2.60255 Alpha virt. eigenvalues -- 2.60777 2.62684 2.63045 2.65623 2.65999 Alpha virt. eigenvalues -- 2.66994 2.68579 2.69540 2.72806 2.74100 Alpha virt. eigenvalues -- 2.79255 2.81200 2.82576 2.86154 2.88504 Alpha virt. eigenvalues -- 2.89869 2.91795 2.95473 2.96870 2.98996 Alpha virt. eigenvalues -- 3.03010 3.05709 3.25849 3.40677 3.48827 Alpha virt. eigenvalues -- 3.68028 3.74098 3.79747 3.90446 3.97283 Alpha virt. eigenvalues -- 3.99628 4.00103 4.06352 4.12095 4.17431 Alpha virt. eigenvalues -- 4.20264 4.30414 4.33246 4.34058 4.45582 Alpha virt. eigenvalues -- 4.48580 4.59210 4.62918 4.66291 4.71591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.414295 0.269531 -0.002039 -0.001951 0.000239 -0.000024 2 O 0.269531 8.216859 0.191497 -0.032313 0.001763 -0.000026 3 C -0.002039 0.191497 4.996895 0.313262 -0.058858 0.002708 4 C -0.001951 -0.032313 0.313262 4.925797 0.238699 -0.054932 5 O 0.000239 0.001763 -0.058858 0.238699 8.275911 0.248658 6 C -0.000024 -0.000026 0.002708 -0.054932 0.248658 4.697238 7 N 0.000015 0.000013 0.001002 0.003292 -0.061083 0.247046 8 C 0.001247 -0.002653 -0.000708 -0.000829 0.006551 -0.028341 9 C -0.000103 0.000005 0.000078 -0.000015 0.002110 0.004299 10 C -0.000003 0.000000 -0.000001 -0.000001 -0.000020 0.000019 11 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000002 12 N 0.000000 0.000000 0.000000 0.000002 -0.000030 0.003665 13 C -0.000001 -0.000000 -0.000000 -0.000061 0.001504 -0.020054 14 O 0.000000 -0.000000 0.000000 -0.000003 0.000110 0.006759 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000073 16 C 0.000336 -0.000005 0.000004 0.000001 0.000006 -0.000135 17 H -0.000011 0.000000 0.000002 -0.000000 -0.000000 0.000000 18 H 0.000405 -0.000095 -0.000052 0.000003 -0.000003 0.000002 19 H -0.000003 -0.000000 -0.000001 0.000000 -0.000000 0.000004 20 H -0.002211 0.009927 -0.004197 -0.003757 0.007786 -0.004524 21 C -0.000014 -0.000115 -0.007649 -0.054371 -0.058147 0.316225 22 C 0.000245 0.002404 -0.025490 0.313785 -0.031105 -0.059077 23 O -0.000004 -0.000008 0.002010 -0.032334 -0.000257 0.005770 24 H 0.000000 0.000001 -0.000255 0.005864 -0.000103 -0.000949 25 H 0.000036 0.000041 0.002681 -0.053222 0.003075 0.007810 26 H -0.000006 -0.000009 0.000130 0.000730 0.000229 -0.031355 27 H -0.000000 0.000000 -0.000008 0.004481 0.002828 -0.019497 28 H -0.000000 -0.000002 -0.000269 0.001837 -0.036436 0.389974 29 H -0.000151 0.000245 -0.050719 0.372813 -0.036946 0.002562 30 H -0.005575 -0.040734 0.356266 -0.029833 -0.005382 0.001765 31 H -0.005250 -0.032937 0.351950 -0.031234 0.003700 -0.000062 32 O 0.261390 -0.024021 -0.003905 0.000127 -0.000003 -0.000002 33 H -0.003609 0.001047 0.000175 -0.000000 0.000000 0.000000 34 O 0.283585 -0.027612 -0.003703 0.000002 -0.000000 0.000000 35 H -0.005207 0.001131 0.000194 0.000003 0.000000 -0.000000 36 O 0.594894 -0.026194 0.000281 -0.000011 -0.000000 -0.000000 7 8 9 10 11 12 1 P 0.000015 0.001247 -0.000103 -0.000003 -0.000000 0.000000 2 O 0.000013 -0.002653 0.000005 0.000000 -0.000000 0.000000 3 C 0.001002 -0.000708 0.000078 -0.000001 0.000000 0.000000 4 C 0.003292 -0.000829 -0.000015 -0.000001 0.000000 0.000002 5 O -0.061083 0.006551 0.002110 -0.000020 0.000000 -0.000030 6 C 0.247046 -0.028341 0.004299 0.000019 0.000002 0.003665 7 N 7.222355 0.248703 -0.018463 -0.018079 0.000066 -0.086430 8 C 0.248703 4.970747 0.538023 -0.010335 0.004890 -0.023316 9 C -0.018463 0.538023 5.061493 0.307768 -0.104753 -0.092893 10 C -0.018079 -0.010335 0.307768 4.396526 0.609439 0.177004 11 O 0.000066 0.004890 -0.104753 0.609439 8.066206 -0.088820 12 N -0.086430 -0.023316 -0.092893 0.177004 -0.088820 7.358794 13 C 0.238088 -0.027634 -0.005357 -0.009493 0.001015 0.258799 14 O -0.092643 0.001073 0.000348 0.000796 -0.000019 -0.084493 15 H 0.004389 -0.000428 0.007491 -0.006364 0.006338 0.272983 16 C 0.004995 -0.056925 0.378016 -0.045278 0.003496 0.006211 17 H -0.000062 -0.000009 -0.028004 -0.003497 0.002711 -0.000005 18 H 0.000110 -0.002969 -0.031428 0.004653 0.000451 -0.000044 19 H -0.000069 0.000816 -0.027304 -0.003612 0.003748 0.000028 20 H -0.053529 0.338781 -0.029398 0.004652 -0.000088 -0.000533 21 C -0.056689 -0.002902 -0.000314 0.000035 -0.000000 -0.000215 22 C 0.004188 -0.000206 -0.000017 0.000000 0.000000 0.000002 23 O 0.000140 0.000002 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000015 0.000001 0.000000 0.000000 -0.000000 -0.000000 25 H -0.000054 -0.000026 -0.000000 0.000000 -0.000000 -0.000000 26 H -0.006304 0.004963 -0.000108 0.000017 -0.000000 -0.000051 27 H -0.000124 -0.000039 0.000017 -0.000003 0.000000 0.000016 28 H -0.058767 0.005263 0.000066 -0.000049 0.000000 0.000337 29 H -0.000266 0.000077 0.000004 -0.000000 -0.000000 -0.000000 30 H -0.000507 0.003584 0.000224 -0.000002 -0.000000 -0.000001 31 H -0.000018 -0.000027 0.000003 0.000000 -0.000000 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0.002711 0.000451 12 N 0.258799 -0.084493 0.272983 0.006211 -0.000005 -0.000044 13 C 4.188813 0.599209 -0.013026 0.000281 -0.000005 -0.000022 14 O 0.599209 8.072799 0.004264 0.000001 -0.000000 0.000000 15 H -0.013026 0.004264 0.367922 -0.000154 -0.000001 0.000002 16 C 0.000281 0.000001 -0.000154 5.163659 0.364576 0.352552 17 H -0.000005 -0.000000 -0.000001 0.364576 0.559186 -0.029507 18 H -0.000022 0.000000 0.000002 0.352552 -0.029507 0.557240 19 H 0.000001 -0.000000 -0.000002 0.365407 -0.030524 -0.026891 20 H 0.001879 -0.000091 0.000030 -0.009837 0.000238 0.005383 21 C -0.001658 -0.000514 0.000002 0.000000 -0.000000 -0.000001 22 C 0.000153 0.000049 -0.000000 -0.000000 0.000000 -0.000000 23 O -0.000007 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000001 -0.000001 0.000000 -0.000000 0.000000 -0.000000 25 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 26 H 0.000003 -0.000073 0.000001 0.000006 -0.000002 0.000002 27 H 0.001244 0.001424 -0.000001 0.000000 -0.000000 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0.000140 -0.000015 8 C 0.000816 0.338781 -0.002902 -0.000206 0.000002 0.000001 9 C -0.027304 -0.029398 -0.000314 -0.000017 -0.000000 0.000000 10 C -0.003612 0.004652 0.000035 0.000000 0.000000 0.000000 11 O 0.003748 -0.000088 -0.000000 0.000000 -0.000000 -0.000000 12 N 0.000028 -0.000533 -0.000215 0.000002 -0.000000 -0.000000 13 C 0.000001 0.001879 -0.001658 0.000153 -0.000007 -0.000001 14 O -0.000000 -0.000091 -0.000514 0.000049 -0.000000 -0.000001 15 H -0.000002 0.000030 0.000002 -0.000000 0.000000 0.000000 16 C 0.365407 -0.009837 0.000000 -0.000000 -0.000000 -0.000000 17 H -0.030524 0.000238 -0.000000 0.000000 -0.000000 0.000000 18 H -0.026891 0.005383 -0.000001 -0.000000 0.000000 -0.000000 19 H 0.539880 0.000072 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000072 0.533736 0.000223 0.000244 0.000001 0.000000 21 C 0.000000 0.000223 5.346471 0.317407 -0.053016 -0.003556 22 C -0.000000 0.000244 0.317407 4.911428 0.205779 -0.019670 23 O 0.000000 0.000001 -0.053016 0.205779 8.302203 0.232498 24 H -0.000000 0.000000 -0.003556 -0.019670 0.232498 0.387484 25 H 0.000000 0.000005 -0.053169 0.372843 -0.038293 -0.003973 26 H 0.000000 0.000378 0.336624 -0.025799 0.004277 -0.000048 27 H 0.000000 -0.000039 0.355612 -0.022811 -0.004440 0.004614 28 H -0.000000 0.000273 -0.052738 -0.001447 0.004750 0.000047 29 H -0.000000 -0.000049 0.005881 -0.033543 0.000550 -0.000005 30 H 0.000002 -0.002965 0.001755 -0.003649 -0.000018 0.000006 31 H 0.000000 0.000616 0.000193 0.000465 -0.000083 0.000002 32 O 0.000030 0.003097 -0.000001 0.000003 0.000000 0.000000 33 H -0.000009 -0.000029 0.000000 -0.000000 0.000000 -0.000000 34 O 0.000000 -0.000009 -0.000000 0.000001 0.000000 -0.000000 35 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 36 O 0.000000 -0.000091 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 P 0.000036 -0.000006 -0.000000 -0.000000 -0.000151 -0.005575 2 O 0.000041 -0.000009 0.000000 -0.000002 0.000245 -0.040734 3 C 0.002681 0.000130 -0.000008 -0.000269 -0.050719 0.356266 4 C -0.053222 0.000730 0.004481 0.001837 0.372813 -0.029833 5 O 0.003075 0.000229 0.002828 -0.036436 -0.036946 -0.005382 6 C 0.007810 -0.031355 -0.019497 0.389974 0.002562 0.001765 7 N -0.000054 -0.006304 -0.000124 -0.058767 -0.000266 -0.000507 8 C -0.000026 0.004963 -0.000039 0.005263 0.000077 0.003584 9 C -0.000000 -0.000108 0.000017 0.000066 0.000004 0.000224 10 C 0.000000 0.000017 -0.000003 -0.000049 -0.000000 -0.000002 11 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 N -0.000000 -0.000051 0.000016 0.000337 -0.000000 -0.000001 13 C 0.000000 0.000003 0.001244 -0.000490 0.000001 0.000003 14 O 0.000000 -0.000073 0.001424 0.010885 0.000000 0.000000 15 H 0.000000 0.000001 -0.000001 -0.000003 0.000000 0.000000 16 C 0.000000 0.000006 0.000000 0.000002 0.000000 0.000025 17 H -0.000000 -0.000002 -0.000000 0.000000 0.000000 -0.000010 18 H 0.000000 0.000002 -0.000000 0.000000 0.000000 0.000133 19 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000002 20 H 0.000005 0.000378 -0.000039 0.000273 -0.000049 -0.002965 21 C -0.053169 0.336624 0.355612 -0.052738 0.005881 0.001755 22 C 0.372843 -0.025799 -0.022811 -0.001447 -0.033543 -0.003649 23 O -0.038293 0.004277 -0.004440 0.004750 0.000550 -0.000018 24 H -0.003973 -0.000048 0.004614 0.000047 -0.000005 0.000006 25 H 0.623765 -0.001877 0.000645 -0.000028 0.001334 0.000321 26 H -0.001877 0.583923 -0.025893 0.004986 -0.000163 0.002022 27 H 0.000645 -0.025893 0.529494 -0.002987 -0.000088 0.000006 28 H -0.000028 0.004986 -0.002987 0.542612 0.000242 -0.000014 29 H 0.001334 -0.000163 -0.000088 0.000242 0.548497 0.004815 30 H 0.000321 0.002022 0.000006 -0.000014 0.004815 0.594794 31 H 0.003355 0.000188 -0.000004 0.000016 -0.000926 -0.044233 32 O 0.000000 -0.000004 -0.000000 -0.000000 -0.000002 0.006856 33 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000275 34 O -0.000002 0.000000 0.000000 -0.000000 0.000002 -0.000365 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000005 36 O 0.000000 -0.000000 0.000000 0.000000 -0.000003 -0.000023 31 32 33 34 35 36 1 P -0.005250 0.261390 -0.003609 0.283585 -0.005207 0.594894 2 O -0.032937 -0.024021 0.001047 -0.027612 0.001131 -0.026194 3 C 0.351950 -0.003905 0.000175 -0.003703 0.000194 0.000281 4 C -0.031234 0.000127 -0.000000 0.000002 0.000003 -0.000011 5 O 0.003700 -0.000003 0.000000 -0.000000 0.000000 -0.000000 6 C -0.000062 -0.000002 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000018 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 8 C -0.000027 -0.000694 0.000004 0.000001 0.000000 0.000010 9 C 0.000003 -0.000006 -0.000003 -0.000000 0.000000 -0.000001 10 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.003077 0.000312 -0.000000 0.000000 0.000003 17 H -0.000000 0.000009 0.000006 0.000000 -0.000000 0.000000 18 H -0.000001 0.010908 -0.000199 0.000003 0.000000 -0.000042 19 H 0.000000 0.000030 -0.000009 0.000000 -0.000000 0.000000 20 H 0.000616 0.003097 -0.000029 -0.000009 0.000000 -0.000091 21 C 0.000193 -0.000001 0.000000 -0.000000 0.000000 0.000000 22 C 0.000465 0.000003 -0.000000 0.000001 -0.000000 0.000000 23 O -0.000083 0.000000 0.000000 0.000000 0.000000 -0.000000 24 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.003355 0.000000 -0.000000 -0.000002 -0.000000 0.000000 26 H 0.000188 -0.000004 0.000000 0.000000 -0.000000 -0.000000 27 H -0.000004 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000016 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 H -0.000926 -0.000002 0.000000 0.000002 0.000000 -0.000003 30 H -0.044233 0.006856 -0.000275 -0.000365 -0.000005 -0.000023 31 H 0.575942 -0.000406 -0.000001 0.007170 -0.000268 -0.000035 32 O -0.000406 8.247708 0.246630 -0.041922 0.000834 -0.031130 33 H -0.000001 0.246630 0.309196 0.000691 -0.000133 -0.000307 34 O 0.007170 -0.041922 0.000691 8.230600 0.247419 -0.031977 35 H -0.000268 0.000834 -0.000133 0.247419 0.312808 -0.000342 36 O -0.000035 -0.031130 -0.000307 -0.031977 -0.000342 8.020972 Mulliken charges: 1 1 P 1.199945 2 O -0.507740 3 C -0.061280 4 C 0.114167 5 O -0.504795 6 C 0.284546 7 N -0.521306 8 C 0.033305 9 C 0.038221 10 C 0.595829 11 O -0.504683 12 N -0.701011 13 C 0.786818 14 O -0.519880 15 H 0.356631 16 C -0.524476 17 H 0.164908 18 H 0.159410 19 H 0.178426 20 H 0.204027 21 C -0.335363 22 C 0.093821 23 O -0.629519 24 H 0.398058 25 H 0.134734 26 H 0.153213 27 H 0.175553 28 H 0.191940 29 H 0.185840 30 H 0.161013 31 H 0.171887 32 O -0.672424 33 H 0.446504 34 O -0.663881 35 H 0.443566 36 O -0.526005 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.199945 2 O -0.507740 3 C 0.271620 4 C 0.300006 5 O -0.504795 6 C 0.476486 7 N -0.521306 8 C 0.237333 9 C 0.038221 10 C 0.595829 11 O -0.504683 12 N -0.344380 13 C 0.786818 14 O -0.519880 16 C -0.021731 21 C -0.006597 22 C 0.228555 23 O -0.231461 32 O -0.225920 34 O -0.220315 36 O -0.526005 Electronic spatial extent (au): = 7422.3373 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0180 Y= 2.4415 Z= 7.0196 Tot= 8.4486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.4530 YY= -128.1189 ZZ= -128.1119 XY= -9.9283 XZ= 17.4682 YZ= 1.1118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5584 YY= 1.7757 ZZ= 1.7827 XY= -9.9283 XZ= 17.4682 YZ= 1.1118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 139.8373 YYY= 61.7532 ZZZ= 9.6568 XYY= 67.7900 XXY= 0.0956 XXZ= 79.0172 XZZ= 2.5084 YZZ= 6.7794 YYZ= 53.1298 XYZ= -50.5066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5141.9097 YYYY= -3096.7801 ZZZZ= -403.1863 XXXY= -127.0289 XXXZ= 370.6326 YYYX= -350.8382 YYYZ= 106.0584 ZZZX= 43.1815 ZZZY= -23.1618 XXYY= -1679.5609 XXZZ= -989.1104 YYZZ= -558.8268 XXYZ= -122.0050 YYXZ= 88.0272 ZZXY= -5.7748 N-N= 2.013069435420D+03 E-N=-7.413919699793D+03 KE= 1.431659122155D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.042425651 0.005502967 -0.024669032 2 8 -0.003688100 -0.004139697 -0.025870950 3 6 0.017067788 0.015841855 0.006791528 4 6 -0.012001765 -0.007528030 -0.003395973 5 8 0.008511727 -0.001299695 0.007099375 6 6 -0.009590372 0.012532665 0.017415276 7 7 -0.006436109 -0.032146691 -0.009501974 8 6 0.001695466 0.001718879 -0.004284867 9 6 0.002658455 -0.016985564 0.011033040 10 6 -0.005857688 0.004028809 -0.032080792 11 8 0.002495214 0.000782406 0.013202743 12 7 0.000647612 0.009710245 0.002663203 13 6 0.000027018 0.001994046 0.018301965 14 8 -0.001938001 0.005535313 -0.018998553 15 1 0.000001479 0.003630095 0.001488887 16 6 -0.001720631 0.000950922 -0.002548199 17 1 -0.001201968 -0.003375137 -0.001368827 18 1 0.000793860 0.001679588 0.002479272 19 1 0.001862651 -0.002812662 -0.001128734 20 1 -0.001926592 0.004117425 0.006193418 21 6 0.008683815 -0.003263445 -0.007940449 22 6 0.013563215 0.010918799 0.014322848 23 8 -0.008601139 0.005050749 0.001553146 24 1 -0.002828984 0.000086267 -0.001890519 25 1 0.001468490 -0.000634807 -0.007955407 26 1 -0.000778952 -0.003344172 0.000101778 27 1 0.000231608 0.001521554 -0.000918494 28 1 0.001682878 -0.006874606 -0.002296114 29 1 0.002846399 0.000854583 -0.000481794 30 1 0.000899645 -0.001764962 0.002154364 31 1 0.001533259 0.001298006 -0.000290162 32 8 0.009317138 -0.011676596 0.002998207 33 1 -0.007742421 0.007060743 0.010167206 34 8 0.009021922 0.009713126 0.001929520 35 1 -0.007751879 -0.007487222 0.010245196 36 8 0.029480611 -0.001195757 0.015479870 ------------------------------------------------------------------- Cartesian Forces: Max 0.042425651 RMS 0.010240894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033260798 RMS 0.006666186 Search for a local minimum. Step number 1 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00460 0.00690 0.00832 0.00840 0.01246 Eigenvalues --- 0.01322 0.01348 0.01449 0.01469 0.01491 Eigenvalues --- 0.01584 0.01629 0.01697 0.01789 0.02207 Eigenvalues --- 0.02437 0.03132 0.03169 0.03187 0.03188 Eigenvalues --- 0.03601 0.04232 0.04932 0.05183 0.05207 Eigenvalues --- 0.05595 0.05637 0.05858 0.06394 0.06828 Eigenvalues --- 0.06980 0.07200 0.07357 0.07807 0.08134 Eigenvalues --- 0.08627 0.11359 0.11990 0.13044 0.13262 Eigenvalues --- 0.13731 0.14890 0.15920 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16348 0.17933 0.20262 0.21396 Eigenvalues --- 0.21482 0.21975 0.23000 0.23887 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27027 0.29730 0.30071 0.30091 0.32908 Eigenvalues --- 0.33148 0.34061 0.34061 0.34156 0.34215 Eigenvalues --- 0.34239 0.34277 0.34289 0.34340 0.34392 Eigenvalues --- 0.34562 0.36271 0.37811 0.38683 0.40461 Eigenvalues --- 0.41575 0.42487 0.42704 0.43060 0.44944 Eigenvalues --- 0.46098 0.47724 0.47814 0.48057 0.48063 Eigenvalues --- 0.51209 0.51221 0.52879 0.55912 0.76396 Eigenvalues --- 0.89928 0.91890 RFO step: Lambda=-3.11122976D-02 EMin= 4.60467307D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.26488262 RMS(Int)= 0.00631376 Iteration 2 RMS(Cart)= 0.01318847 RMS(Int)= 0.00038993 Iteration 3 RMS(Cart)= 0.00004964 RMS(Int)= 0.00038959 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05838 -0.01615 0.00000 -0.03086 -0.03086 3.02752 R2 3.05578 0.00138 0.00000 0.00262 0.00262 3.05841 R3 3.05572 -0.00023 0.00000 -0.00043 -0.00043 3.05529 R4 2.83619 -0.03326 0.00000 -0.04071 -0.04071 2.79548 R5 2.68037 0.01675 0.00000 0.03558 0.03558 2.71595 R6 2.87823 0.00200 0.00000 0.00588 0.00588 2.88411 R7 2.06391 0.00124 0.00000 0.00321 0.00321 2.06713 R8 2.06969 0.00191 0.00000 0.00499 0.00499 2.07468 R9 2.72256 0.00597 0.00000 0.01578 0.01564 2.73820 R10 2.87665 0.00122 0.00000 0.00453 0.00423 2.88087 R11 2.07067 -0.00118 0.00000 -0.00309 -0.00309 2.06758 R12 2.71108 -0.00140 0.00000 -0.00463 -0.00438 2.70670 R13 2.70932 0.02561 0.00000 0.05721 0.05721 2.76653 R14 2.87237 0.01387 0.00000 0.03454 0.03487 2.90724 R15 2.07227 -0.00250 0.00000 -0.00654 -0.00654 2.06572 R16 2.62469 0.00299 0.00000 0.00640 0.00639 2.63108 R17 2.66694 -0.01801 0.00000 -0.03864 -0.03866 2.62828 R18 2.52988 0.01476 0.00000 0.02524 0.02524 2.55513 R19 2.03660 0.00045 0.00000 0.00112 0.00112 2.03772 R20 2.81023 -0.01181 0.00000 -0.02941 -0.02940 2.78083 R21 2.82514 0.00281 0.00000 0.00758 0.00758 2.83272 R22 2.32074 -0.00669 0.00000 -0.00686 -0.00686 2.31388 R23 2.62034 0.00640 0.00000 0.01147 0.01148 2.63182 R24 2.64446 -0.00956 0.00000 -0.02095 -0.02095 2.62351 R25 1.92041 -0.00221 0.00000 -0.00448 -0.00448 1.91593 R26 2.32966 -0.01894 0.00000 -0.01982 -0.01982 2.30985 R27 2.06865 0.00114 0.00000 0.00296 0.00296 2.07161 R28 2.06674 0.00035 0.00000 0.00092 0.00092 2.06766 R29 2.06928 0.00023 0.00000 0.00059 0.00059 2.06987 R30 2.85585 0.01296 0.00000 0.04075 0.04063 2.89648 R31 2.07227 0.00064 0.00000 0.00168 0.00168 2.07395 R32 2.06846 -0.00096 0.00000 -0.00251 -0.00251 2.06595 R33 2.69468 0.00368 0.00000 0.00801 0.00801 2.70269 R34 2.06760 0.00419 0.00000 0.01090 0.01090 2.07850 R35 1.83767 -0.00340 0.00000 -0.00591 -0.00591 1.83176 R36 1.85364 -0.01235 0.00000 -0.02212 -0.02212 1.83152 R37 1.85352 -0.01256 0.00000 -0.02250 -0.02250 1.83103 A1 1.81059 -0.01211 0.00000 -0.05980 -0.05951 1.75108 A2 1.79543 -0.00817 0.00000 -0.03995 -0.03938 1.75605 A3 2.00705 0.00385 0.00000 0.00750 0.00761 2.01467 A4 1.80295 0.00981 0.00000 0.04323 0.04179 1.84473 A5 2.01258 0.00200 0.00000 0.01550 0.01419 2.02677 A6 2.00685 0.00300 0.00000 0.02477 0.02378 2.03063 A7 2.06728 0.01272 0.00000 0.04403 0.04403 2.11131 A8 1.89967 -0.00416 0.00000 -0.01711 -0.01723 1.88244 A9 1.92015 0.00221 0.00000 0.00472 0.00435 1.92450 A10 1.89717 0.00236 0.00000 0.01779 0.01782 1.91499 A11 1.96154 -0.00200 0.00000 -0.01853 -0.01863 1.94291 A12 1.90409 0.00157 0.00000 0.00990 0.01001 1.91410 A13 1.88017 0.00024 0.00000 0.00486 0.00486 1.88502 A14 1.88330 0.00859 0.00000 0.06742 0.06773 1.95103 A15 1.97048 -0.00350 0.00000 -0.01937 -0.02010 1.95038 A16 1.92248 -0.00251 0.00000 -0.02495 -0.02568 1.89681 A17 1.85449 -0.00296 0.00000 -0.00671 -0.00680 1.84769 A18 1.86659 0.00004 0.00000 0.00004 0.00028 1.86686 A19 1.96058 0.00096 0.00000 -0.01042 -0.01096 1.94962 A20 1.90744 0.00954 0.00000 0.02845 0.02874 1.93618 A21 1.90812 0.00546 0.00000 0.04099 0.04093 1.94905 A22 1.87345 -0.00780 0.00000 -0.03015 -0.03091 1.84254 A23 1.87210 0.00272 0.00000 0.01952 0.01968 1.89179 A24 1.96908 0.00886 0.00000 0.04811 0.04782 2.01691 A25 1.91628 -0.01004 0.00000 -0.07326 -0.07266 1.84362 A26 1.92182 0.00074 0.00000 -0.00432 -0.00393 1.91788 A27 2.06769 0.02399 0.00000 0.08371 0.08371 2.15140 A28 2.11490 -0.02688 0.00000 -0.09238 -0.09238 2.02252 A29 2.10060 0.00289 0.00000 0.00867 0.00866 2.10926 A30 2.17231 -0.00386 0.00000 -0.01028 -0.01033 2.16198 A31 2.05379 -0.00534 0.00000 -0.03194 -0.03200 2.02179 A32 2.05705 0.00919 0.00000 0.04205 0.04197 2.09902 A33 2.06563 -0.00080 0.00000 0.00285 0.00288 2.06851 A34 2.15722 0.00290 0.00000 0.00725 0.00723 2.16444 A35 2.06034 -0.00211 0.00000 -0.01010 -0.01012 2.05022 A36 2.12244 0.01591 0.00000 0.05461 0.05459 2.17703 A37 2.00404 -0.00472 0.00000 -0.01545 -0.01541 1.98864 A38 2.15670 -0.01118 0.00000 -0.03916 -0.03918 2.11751 A39 2.21611 0.00692 0.00000 0.02170 0.02172 2.23783 A40 2.03501 -0.00035 0.00000 0.00497 0.00496 2.03997 A41 2.03207 -0.00657 0.00000 -0.02668 -0.02669 2.00539 A42 2.00768 -0.00043 0.00000 -0.00750 -0.00758 2.00011 A43 2.16185 -0.00665 0.00000 -0.02001 -0.02007 2.14178 A44 2.11365 0.00708 0.00000 0.02753 0.02745 2.14110 A45 1.92693 0.00213 0.00000 0.00920 0.00924 1.93617 A46 1.95627 -0.00414 0.00000 -0.01820 -0.01815 1.93812 A47 1.92748 0.00145 0.00000 0.00617 0.00620 1.93368 A48 1.88229 0.00174 0.00000 0.01123 0.01128 1.89357 A49 1.89391 -0.00355 0.00000 -0.02370 -0.02368 1.87023 A50 1.87484 0.00233 0.00000 0.01504 0.01508 1.88993 A51 1.78879 0.00109 0.00000 0.00440 0.00433 1.79311 A52 1.93917 0.00042 0.00000 -0.00227 -0.00245 1.93672 A53 1.94620 -0.00174 0.00000 -0.00732 -0.00775 1.93845 A54 1.91408 0.00284 0.00000 0.03524 0.03503 1.94911 A55 1.99258 -0.00245 0.00000 -0.02698 -0.02678 1.96580 A56 1.88283 -0.00003 0.00000 -0.00201 -0.00177 1.88107 A57 1.79926 -0.00131 0.00000 -0.01345 -0.01370 1.78555 A58 1.91815 -0.00622 0.00000 -0.05193 -0.05108 1.86707 A59 1.97611 -0.00159 0.00000 -0.01831 -0.01816 1.95795 A60 1.91443 0.00476 0.00000 0.03860 0.03790 1.95232 A61 1.97843 0.00084 0.00000 0.00434 0.00345 1.98188 A62 1.87675 0.00326 0.00000 0.03787 0.03649 1.91325 A63 1.87443 -0.00035 0.00000 -0.00176 -0.00176 1.87267 A64 2.07627 -0.01363 0.00000 -0.06941 -0.06941 2.00687 A65 2.07571 -0.01386 0.00000 -0.07058 -0.07058 2.00512 D1 0.92778 0.00278 0.00000 0.01239 0.01299 0.94076 D2 -0.94647 -0.00128 0.00000 -0.00218 -0.00288 -0.94935 D3 -3.14159 -0.00141 0.00000 -0.00860 -0.00849 3.13310 D4 3.05844 0.00075 0.00000 -0.01419 -0.01370 3.04474 D5 -1.35614 -0.00875 0.00000 -0.06236 -0.06328 -1.41941 D6 0.84810 0.00383 0.00000 0.01211 0.01253 0.86063 D7 -3.03409 -0.00294 0.00000 0.00314 0.00292 -3.03117 D8 1.36904 0.00961 0.00000 0.06662 0.06759 1.43663 D9 -0.83884 -0.00226 0.00000 -0.00160 -0.00235 -0.84119 D10 3.14157 0.00140 0.00000 0.01118 0.01117 -3.13044 D11 -0.98528 -0.00241 0.00000 -0.02022 -0.02031 -1.00559 D12 1.06960 0.00054 0.00000 -0.00114 -0.00105 1.06855 D13 1.08930 -0.00016 0.00000 -0.02460 -0.02446 1.06484 D14 3.13336 -0.00033 0.00000 -0.00092 -0.00117 3.13219 D15 -0.94251 -0.00374 0.00000 -0.04954 -0.04910 -0.99162 D16 -1.04214 0.00128 0.00000 -0.00633 -0.00641 -1.04856 D17 1.00191 0.00111 0.00000 0.01735 0.01688 1.01879 D18 -3.07396 -0.00230 0.00000 -0.03127 -0.03106 -3.10501 D19 -3.12625 0.00118 0.00000 -0.00736 -0.00733 -3.13358 D20 -1.08220 0.00101 0.00000 0.01631 0.01597 -1.06623 D21 1.12512 -0.00240 0.00000 -0.03230 -0.03197 1.09315 D22 1.89541 -0.00261 0.00000 0.02116 0.02140 1.91680 D23 -0.22242 -0.00146 0.00000 0.01147 0.01169 -0.21073 D24 -2.31985 -0.00105 0.00000 0.02710 0.02777 -2.29208 D25 -1.55119 -0.00562 0.00000 -0.06263 -0.06226 -1.61345 D26 2.69214 -0.00765 0.00000 -0.07701 -0.07688 2.61527 D27 0.59321 -0.00635 0.00000 -0.07638 -0.07653 0.51669 D28 0.50980 0.00103 0.00000 0.00457 0.00470 0.51450 D29 -1.53005 -0.00099 0.00000 -0.00981 -0.00992 -1.53997 D30 2.65420 0.00031 0.00000 -0.00918 -0.00957 2.64463 D31 2.54516 -0.00020 0.00000 -0.00499 -0.00472 2.54044 D32 0.50530 -0.00222 0.00000 -0.01937 -0.01934 0.48596 D33 -1.59363 -0.00092 0.00000 -0.01874 -0.01899 -1.61262 D34 -2.29805 -0.00909 0.00000 -0.09325 -0.09284 -2.39089 D35 -0.15672 0.00012 0.00000 -0.02893 -0.02898 -0.18570 D36 1.90820 -0.00166 0.00000 -0.03951 -0.03973 1.86847 D37 0.57408 -0.00110 0.00000 -0.01095 -0.00967 0.56442 D38 -2.56773 -0.00092 0.00000 -0.00713 -0.00586 -2.57359 D39 -1.50909 -0.00064 0.00000 -0.03161 -0.03273 -1.54182 D40 1.63228 -0.00047 0.00000 -0.02779 -0.02893 1.60335 D41 2.62341 -0.00044 0.00000 -0.00585 -0.00599 2.61742 D42 -0.51840 -0.00026 0.00000 -0.00203 -0.00219 -0.52059 D43 0.46901 0.00026 0.00000 0.03193 0.03180 0.50080 D44 -1.57420 -0.00382 0.00000 -0.01038 -0.01034 -1.58454 D45 2.60786 -0.00289 0.00000 -0.00131 -0.00126 2.60660 D46 2.57214 0.00722 0.00000 0.09204 0.09169 2.66384 D47 0.52894 0.00313 0.00000 0.04973 0.04956 0.57849 D48 -1.57219 0.00407 0.00000 0.05880 0.05864 -1.51355 D49 -1.56344 0.00104 0.00000 0.02801 0.02770 -1.53574 D50 2.67654 -0.00305 0.00000 -0.01429 -0.01443 2.66210 D51 0.57541 -0.00211 0.00000 -0.00522 -0.00535 0.57006 D52 -3.14157 -0.00017 0.00000 -0.00362 -0.00348 3.13813 D53 -0.00926 -0.00134 0.00000 -0.02518 -0.02467 -0.03393 D54 0.00024 -0.00034 0.00000 -0.00740 -0.00745 -0.00721 D55 3.13255 -0.00152 0.00000 -0.02895 -0.02865 3.10390 D56 3.14143 0.00031 0.00000 0.00668 0.00691 -3.13485 D57 0.00041 -0.00072 0.00000 -0.01477 -0.01433 -0.01393 D58 -0.00039 0.00049 0.00000 0.01059 0.01062 0.01024 D59 -3.14141 -0.00054 0.00000 -0.01087 -0.01062 3.13115 D60 0.00031 -0.00003 0.00000 -0.00069 -0.00077 -0.00046 D61 3.14156 -0.00025 0.00000 -0.00554 -0.00570 3.13585 D62 -3.13198 0.00122 0.00000 0.02126 0.02169 -3.11029 D63 0.00926 0.00100 0.00000 0.01642 0.01676 0.02602 D64 3.14076 0.00021 0.00000 0.00476 0.00478 -3.13765 D65 -0.00067 0.00020 0.00000 0.00461 0.00462 0.00395 D66 -0.00050 0.00041 0.00000 0.00933 0.00938 0.00888 D67 3.14126 0.00041 0.00000 0.00918 0.00923 -3.13270 D68 2.04488 0.00126 0.00000 0.01524 0.01526 2.06014 D69 -0.05396 0.00035 0.00000 0.00682 0.00685 -0.04711 D70 -2.14373 -0.00085 0.00000 -0.00439 -0.00435 -2.14808 D71 -1.09706 0.00104 0.00000 0.01042 0.01038 -1.08669 D72 3.08728 0.00013 0.00000 0.00199 0.00196 3.08925 D73 0.99751 -0.00107 0.00000 -0.00922 -0.00923 0.98828 D74 0.00055 -0.00001 0.00000 -0.00070 -0.00071 -0.00016 D75 -3.14131 0.00001 0.00000 0.00010 0.00018 -3.14113 D76 -3.14088 -0.00002 0.00000 -0.00086 -0.00087 3.14144 D77 0.00045 0.00000 0.00000 -0.00006 0.00002 0.00047 D78 -0.00003 -0.00033 0.00000 -0.00678 -0.00683 -0.00686 D79 3.14101 0.00067 0.00000 0.01400 0.01438 -3.12779 D80 -3.14136 -0.00035 0.00000 -0.00758 -0.00771 3.13412 D81 -0.00031 0.00064 0.00000 0.01320 0.01350 0.01319 D82 -0.58274 -0.00268 0.00000 -0.02765 -0.02799 -0.61072 D83 1.45976 -0.00842 0.00000 -0.07729 -0.07779 1.38196 D84 -2.72560 -0.00033 0.00000 0.00125 0.00116 -2.72444 D85 1.47832 -0.00037 0.00000 -0.01239 -0.01234 1.46598 D86 -2.76238 -0.00611 0.00000 -0.06203 -0.06215 -2.82452 D87 -0.66454 0.00198 0.00000 0.01651 0.01681 -0.64774 D88 -2.68988 -0.00000 0.00000 -0.00748 -0.00773 -2.69761 D89 -0.64739 -0.00574 0.00000 -0.05713 -0.05754 -0.70493 D90 1.45044 0.00235 0.00000 0.02142 0.02142 1.47186 D91 3.07729 0.00039 0.00000 0.00089 0.00068 3.07797 D92 1.11089 0.00273 0.00000 0.02401 0.02529 1.13618 D93 -1.04777 -0.00333 0.00000 -0.02944 -0.03050 -1.07828 Item Value Threshold Converged? Maximum Force 0.033261 0.000450 NO RMS Force 0.006666 0.000300 NO Maximum Displacement 1.108203 0.001800 NO RMS Displacement 0.266722 0.001200 NO Predicted change in Energy=-1.826127D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.040727 0.375158 -0.048857 2 8 0 0.074145 0.214341 1.544793 3 6 0 1.319643 0.212487 2.261961 4 6 0 1.006001 0.026863 3.744009 5 8 0 0.332109 -1.230554 3.997698 6 6 0 1.191228 -2.140053 4.695041 7 7 0 1.101219 -3.495331 4.148805 8 6 0 0.856171 -3.762208 2.804464 9 6 0 0.774430 -5.008411 2.286280 10 6 0 0.954154 -6.157387 3.187960 11 8 0 0.907262 -7.330671 2.840841 12 7 0 1.190271 -5.803544 4.514103 13 6 0 1.272406 -4.530489 5.061790 14 8 0 1.499493 -4.335324 6.246866 15 1 0 1.321176 -6.561619 5.174492 16 6 0 0.503761 -5.299456 0.840920 17 1 0 1.344352 -5.835686 0.385255 18 1 0 0.335667 -4.375843 0.278901 19 1 0 -0.382011 -5.934403 0.731411 20 1 0 0.700398 -2.900616 2.175055 21 6 0 2.589601 -1.499903 4.655336 22 6 0 2.273618 -0.001483 4.590426 23 8 0 1.930201 0.526440 5.874497 24 1 0 2.718042 0.456658 6.434880 25 1 0 3.081787 0.599377 4.148163 26 1 0 3.149810 -1.834639 3.772955 27 1 0 3.170423 -1.769367 5.541471 28 1 0 0.846238 -2.215909 5.729531 29 1 0 0.325751 0.823170 4.060634 30 1 0 1.969772 -0.584779 1.890123 31 1 0 1.835765 1.169571 2.110510 32 8 0 1.044261 -0.818400 -0.482089 33 1 0 1.115068 -0.967296 -1.437162 34 8 0 0.884474 1.742650 -0.227935 35 1 0 0.911455 2.089642 -1.132208 36 8 0 -1.305328 0.349197 -0.661887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.602093 0.000000 3 C 2.646123 1.437219 0.000000 4 C 3.929236 2.395841 1.526203 0.000000 5 O 4.363235 2.858497 2.463813 1.448995 0.000000 6 C 5.491312 4.088411 3.386859 2.373667 1.432327 7 N 5.807383 4.647303 4.166030 3.546657 2.396576 8 C 5.091580 4.243970 4.038232 3.906693 2.847405 9 C 5.913882 5.321404 5.249346 5.247150 4.170947 10 C 7.347481 6.638774 6.447197 6.209414 5.031530 11 O 8.275327 7.700716 7.576569 7.413418 6.235427 12 N 7.766493 6.802755 6.425069 5.883931 4.681383 13 C 7.190349 6.026483 5.507912 4.751523 3.592495 14 O 7.997048 6.696310 6.049331 5.053366 4.007636 15 H 8.777346 7.787389 7.373693 6.749349 5.548274 16 C 5.762582 5.575120 5.750352 6.086859 5.152734 17 H 6.361012 6.289736 6.332696 6.764998 5.939833 18 H 4.771417 4.768717 5.094459 5.642707 4.870555 19 H 6.371663 6.219061 6.559152 6.821951 5.771030 20 H 4.013931 3.239193 3.175284 3.335437 2.499353 21 C 5.669396 4.352198 3.205202 2.381034 2.366708 22 C 5.162423 3.762996 2.525392 1.524493 2.373057 23 O 6.219255 4.721090 3.677196 2.375438 3.027095 24 H 7.015234 5.564338 4.407765 3.218167 3.805157 25 H 5.187803 3.996461 2.610094 2.190891 3.306360 26 H 5.399616 4.315407 3.134221 2.839357 2.890478 27 H 6.756164 5.430973 4.255387 3.337968 3.275603 28 H 6.383748 4.900435 4.259725 2.999641 2.057789 29 H 4.143655 2.600660 2.143824 1.094119 2.054698 30 H 2.898679 2.085965 1.093876 2.177121 2.746058 31 H 2.918240 2.082260 1.097874 2.159307 3.403389 32 O 1.618440 2.473041 2.944210 4.309970 4.554725 33 H 2.209927 3.372216 3.888090 5.276815 5.497274 34 O 1.616791 2.476880 2.954717 4.328399 5.196251 35 H 2.207096 3.374045 3.900091 5.295421 6.138019 36 O 1.479305 2.605872 3.931672 4.985785 5.185416 6 7 8 9 10 6 C 0.000000 7 N 1.463986 0.000000 8 C 2.513549 1.392309 0.000000 9 C 3.768730 2.421818 1.352116 0.000000 10 C 4.297263 2.833971 2.427664 1.471554 0.000000 11 O 5.519168 4.056874 3.569014 2.391249 1.224454 12 N 3.667957 2.338636 2.683568 2.401740 1.392699 13 C 2.419769 1.390826 2.420542 2.860043 2.501863 14 O 2.705995 2.294792 3.548585 4.082279 3.601974 15 H 4.449383 3.240761 3.697291 3.324628 2.060199 16 C 5.030774 3.814961 2.518498 1.499011 2.539191 17 H 5.679384 4.438545 3.223384 2.150138 2.847964 18 H 5.023250 4.041971 2.650650 2.149937 3.466850 19 H 5.708111 4.452822 3.247934 2.147658 2.805297 20 H 2.677629 2.100008 1.078315 2.112026 3.420077 21 C 1.538447 2.540392 3.398313 4.606181 5.149761 22 C 2.399165 3.711673 4.397939 5.711916 6.450042 23 O 3.007887 4.454197 5.382485 6.696692 7.269367 24 H 3.478665 4.843395 5.869013 7.131304 7.576238 25 H 3.373094 4.548547 5.077629 6.343326 7.148613 26 H 2.186222 2.663811 3.148695 4.233848 4.883572 27 H 2.184276 3.033162 4.101021 5.179619 5.450282 28 H 1.093134 2.049544 3.308648 4.433870 4.691106 29 H 3.151541 4.388459 4.783827 6.112036 7.062905 30 H 3.300390 3.785148 3.488866 4.599381 5.811181 31 H 4.248392 5.143492 5.075788 6.270948 7.458046 32 O 5.345189 5.349242 4.416200 5.029202 6.479364 33 H 6.243802 6.131409 5.086251 5.505512 6.953753 34 O 6.277354 6.829296 6.284880 7.204875 8.607194 35 H 7.205929 7.688760 7.052985 7.879543 9.310164 36 O 6.412942 6.611704 5.795802 6.459183 7.890641 11 12 13 14 15 11 O 0.000000 12 N 2.282985 0.000000 13 C 3.592627 1.388300 0.000000 14 O 4.574260 2.292107 1.222319 0.000000 15 H 2.491726 1.013868 2.034839 2.477533 0.000000 16 C 2.878946 3.770633 4.358654 5.580796 4.587054 17 H 2.907908 4.131847 4.855790 6.052573 4.843997 18 H 3.952375 4.550343 4.876210 6.080522 5.451207 19 H 2.839275 4.098530 4.843578 6.042959 4.799502 20 H 4.484580 3.760069 3.364063 4.390511 4.773357 21 C 6.334076 4.527626 3.329363 3.429420 5.243987 22 C 7.658001 5.902828 4.662242 4.703748 6.654596 23 O 8.484320 6.516661 5.163886 4.894990 7.148531 24 H 8.765760 6.724106 5.370929 4.948061 7.266087 25 H 8.326062 6.686489 5.515804 5.591019 7.445331 26 H 6.008680 4.487906 3.528930 3.885513 5.258569 27 H 6.583570 4.609888 3.384723 3.142248 5.149763 28 H 5.874440 3.803518 2.446381 2.277345 4.406680 29 H 8.265057 6.698236 5.528122 5.724277 7.534365 30 H 6.894915 5.893081 5.110227 5.767926 6.850575 31 H 8.581935 7.403935 6.443454 6.893939 8.332111 32 O 7.312340 7.059385 6.675796 7.606237 8.065864 33 H 7.670530 7.668931 7.413330 8.398552 8.663307 34 O 9.578261 8.917707 8.214862 8.901859 9.916543 35 H 10.223866 9.708808 9.073149 9.801873 10.713853 36 O 8.726112 8.418736 7.950882 8.805829 9.419194 16 17 18 19 20 16 C 0.000000 17 H 1.096251 0.000000 18 H 1.094159 1.777610 0.000000 19 H 1.095327 1.763490 1.774524 0.000000 20 H 2.751912 3.497528 2.429964 3.529813 0.000000 21 C 5.773829 6.211542 5.701267 6.625138 3.418023 22 C 6.727533 7.251546 6.440491 7.559358 4.088277 23 O 7.830243 8.423280 7.608260 8.575556 5.190665 24 H 8.326361 8.836209 8.180762 9.109640 5.786906 25 H 7.237424 7.654292 6.874967 8.146310 4.670559 26 H 5.253891 5.544779 5.156117 6.207481 3.112750 27 H 6.455059 6.815867 6.521058 7.287248 4.325910 28 H 5.789997 6.473962 5.885182 6.349566 3.622760 29 H 6.919884 7.673742 6.428945 7.566336 4.190745 30 H 5.047594 5.497982 4.431535 5.957514 2.656238 31 H 6.725653 7.231295 6.029652 7.568810 4.226067 32 O 4.703442 5.100540 3.706294 5.447965 3.393270 33 H 4.932643 5.203364 3.894936 5.622820 4.117983 34 O 7.132928 7.616999 6.163930 7.839737 5.231459 35 H 7.658866 8.080898 6.642684 8.338551 5.990426 36 O 6.118703 6.809559 5.089592 6.502109 4.757358 21 22 23 24 25 21 C 0.000000 22 C 1.532749 0.000000 23 O 2.455042 1.430202 0.000000 24 H 2.647906 1.951773 0.969326 0.000000 25 H 2.215050 1.099895 2.076464 2.319862 0.000000 26 H 1.097487 2.190076 3.388011 3.538688 2.463704 27 H 1.093252 2.198672 2.630549 2.440905 2.749566 28 H 2.169303 2.870305 2.952367 3.338230 3.927371 29 H 3.297780 2.180577 2.439756 3.390344 2.766493 30 H 2.977926 2.779243 4.136618 4.722215 2.781644 31 H 3.764372 2.777241 3.819703 4.470664 2.455549 32 O 5.407926 5.282905 6.557414 7.229923 5.253650 33 H 6.290981 6.213441 7.507067 8.158812 6.125218 34 O 6.104748 5.309269 6.309707 7.029144 5.028469 35 H 7.014034 6.243143 7.250887 7.949290 5.900300 36 O 6.845619 6.365424 7.295504 8.158625 6.515055 26 27 28 29 30 26 H 0.000000 27 H 1.769840 0.000000 28 H 3.046309 2.374152 0.000000 29 H 3.888704 4.123867 3.506012 0.000000 30 H 2.549450 4.022083 4.320181 3.065329 0.000000 31 H 3.676372 4.710643 5.053508 2.490606 1.773209 32 O 4.855047 6.458187 6.369966 4.883374 2.557057 33 H 5.660192 7.319092 7.279614 5.835628 3.456539 34 O 5.825451 7.130630 7.152836 4.421476 3.328809 35 H 6.668646 8.033235 8.100955 5.377045 4.172175 36 O 6.654714 7.937399 7.215208 5.018692 4.255743 31 32 33 34 35 31 H 0.000000 32 O 3.361559 0.000000 33 H 4.203758 0.969199 0.000000 34 O 2.588765 2.578586 2.976443 0.000000 35 H 3.495154 2.982783 3.078851 0.968937 0.000000 36 O 4.269152 2.629862 2.862258 2.631588 2.857355 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.584224 -1.213198 -0.185211 2 8 0 2.623059 -0.001402 -0.602840 3 6 0 2.113457 0.911889 0.382961 4 6 0 1.227326 1.927177 -0.333458 5 8 0 0.103001 1.291087 -0.989865 6 6 0 -1.124795 1.608222 -0.323905 7 7 0 -1.985323 0.431744 -0.187363 8 6 0 -1.492500 -0.860008 -0.022970 9 6 0 -2.275691 -1.954377 0.108127 10 6 0 -3.736618 -1.780589 0.077107 11 8 0 -4.549817 -2.689157 0.188902 12 7 0 -4.145161 -0.460308 -0.094834 13 6 0 -3.354387 0.672084 -0.235328 14 8 0 -3.824136 1.792743 -0.367706 15 1 0 -5.144150 -0.289445 -0.122302 16 6 0 -1.748529 -3.347294 0.278179 17 1 0 -2.063191 -3.770577 1.239212 18 1 0 -0.655368 -3.361853 0.233788 19 1 0 -2.133161 -4.007134 -0.506938 20 1 0 -0.418716 -0.958225 -0.033217 21 6 0 -0.715964 2.288152 0.994188 22 6 0 0.626178 2.936911 0.637694 23 8 0 0.451780 4.158664 -0.085066 24 1 0 0.016146 4.786580 0.511202 25 1 0 1.274654 3.112330 1.508599 26 1 0 -0.608389 1.550514 1.799667 27 1 0 -1.466031 3.018725 1.308609 28 1 0 -1.683640 2.311180 -0.947190 29 1 0 1.816788 2.417741 -1.113827 30 1 0 1.554968 0.368124 1.150408 31 1 0 2.947434 1.430542 0.873683 32 8 0 2.681193 -1.919415 0.957216 33 1 0 3.038642 -2.749899 1.306321 34 8 0 4.744767 -0.413405 0.606929 35 1 0 5.502395 -0.954467 0.875425 36 8 0 4.027749 -2.084017 -1.295753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3719780 0.1777896 0.1270842 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.4032393624 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.03D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999115 0.002251 0.000987 0.041988 Ang= 4.82 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83262702 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.015428165 -0.001134393 0.004015661 2 8 0.001250990 -0.000250658 -0.007000541 3 6 0.001108456 0.001549824 0.003856302 4 6 -0.006484971 -0.006456914 -0.002506391 5 8 0.005267495 -0.003379780 -0.006857842 6 6 -0.004396837 0.015294133 0.006403720 7 7 -0.002676948 -0.003260858 -0.011087473 8 6 0.000377491 0.000098370 0.001762138 9 6 0.001714042 -0.003795643 0.006150941 10 6 -0.002131650 -0.000641388 -0.012230495 11 8 0.000605261 0.001381453 0.002661935 12 7 0.000500875 0.004845072 0.006486812 13 6 0.001738932 -0.002142924 0.003833024 14 8 0.000732380 -0.001851956 0.001382254 15 1 -0.000152308 -0.000105383 0.000028068 16 6 -0.000577668 0.002229532 -0.001166285 17 1 -0.000545903 -0.000847336 0.000044995 18 1 0.000213916 0.000482143 -0.000158025 19 1 0.000505656 -0.000784479 -0.000092730 20 1 -0.000554910 0.005851369 0.001065441 21 6 0.002548526 -0.003396752 -0.000238303 22 6 0.001976615 0.003178036 0.007892179 23 8 -0.000113083 -0.001538989 -0.003763232 24 1 0.000113987 -0.000047042 0.001345592 25 1 0.000734294 -0.002177200 -0.001579020 26 1 -0.000978911 0.000851111 -0.000358057 27 1 0.000930727 -0.000352245 -0.000042004 28 1 0.000960671 -0.001250414 -0.001445371 29 1 0.001052538 -0.000248177 0.001582243 30 1 -0.001036542 -0.001834587 -0.001068635 31 1 -0.001993237 -0.000122372 0.000449190 32 8 0.006264165 -0.003694644 0.000503160 33 1 -0.003474935 0.000097438 -0.000929722 34 8 0.005805774 0.002831841 0.001024415 35 1 -0.003523841 0.000015440 -0.001068570 36 8 0.009667119 0.000608372 0.001104627 ------------------------------------------------------------------- Cartesian Forces: Max 0.015428165 RMS 0.003915207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010595428 RMS 0.002391823 Search for a local minimum. Step number 2 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.30D-02 DEPred=-1.83D-02 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D-01 1.2444D+00 Trust test= 7.14D-01 RLast= 4.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00705 0.00832 0.00889 0.01244 Eigenvalues --- 0.01304 0.01348 0.01449 0.01471 0.01497 Eigenvalues --- 0.01592 0.01634 0.01702 0.01790 0.02209 Eigenvalues --- 0.02460 0.03096 0.03163 0.03175 0.03188 Eigenvalues --- 0.03608 0.04480 0.04808 0.05258 0.05339 Eigenvalues --- 0.05593 0.05757 0.05895 0.06175 0.06879 Eigenvalues --- 0.07147 0.07243 0.07326 0.07517 0.08269 Eigenvalues --- 0.08871 0.11203 0.11824 0.12725 0.13611 Eigenvalues --- 0.13644 0.14726 0.15493 0.15982 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16066 0.16786 0.18185 0.20713 0.21179 Eigenvalues --- 0.21610 0.21999 0.22976 0.23401 0.24415 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.26741 Eigenvalues --- 0.29233 0.29573 0.30056 0.30568 0.32874 Eigenvalues --- 0.33027 0.34044 0.34064 0.34154 0.34232 Eigenvalues --- 0.34239 0.34277 0.34294 0.34342 0.34393 Eigenvalues --- 0.34560 0.36296 0.38245 0.38677 0.40734 Eigenvalues --- 0.41669 0.42298 0.42628 0.43713 0.44940 Eigenvalues --- 0.46894 0.47355 0.47739 0.48059 0.48523 Eigenvalues --- 0.51214 0.51650 0.52933 0.55890 0.74426 Eigenvalues --- 0.89973 0.91823 RFO step: Lambda=-5.35995961D-03 EMin= 4.60782751D-03 Quartic linear search produced a step of -0.06888. Iteration 1 RMS(Cart)= 0.17209131 RMS(Int)= 0.00267577 Iteration 2 RMS(Cart)= 0.00707437 RMS(Int)= 0.00016257 Iteration 3 RMS(Cart)= 0.00001248 RMS(Int)= 0.00016253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02752 -0.00474 0.00213 -0.01693 -0.01481 3.01271 R2 3.05841 0.00450 -0.00018 0.00925 0.00907 3.06747 R3 3.05529 0.00360 0.00003 0.00677 0.00680 3.06209 R4 2.79548 -0.00927 0.00280 -0.02157 -0.01877 2.77671 R5 2.71595 0.00068 -0.00245 0.01050 0.00805 2.72400 R6 2.88411 -0.00137 -0.00040 -0.00268 -0.00308 2.88102 R7 2.06713 0.00108 -0.00022 0.00368 0.00346 2.07058 R8 2.07468 -0.00111 -0.00034 -0.00169 -0.00203 2.07265 R9 2.73820 -0.00780 -0.00108 -0.01600 -0.01722 2.72098 R10 2.88087 0.00585 -0.00029 0.01815 0.01762 2.89849 R11 2.06758 -0.00038 0.00021 -0.00179 -0.00158 2.06601 R12 2.70670 -0.00700 0.00030 -0.01740 -0.01694 2.68976 R13 2.76653 -0.00084 -0.00394 0.01261 0.00867 2.77520 R14 2.90724 -0.00163 -0.00240 0.00637 0.00423 2.91147 R15 2.06572 -0.00158 0.00045 -0.00590 -0.00545 2.06027 R16 2.63108 -0.00624 -0.00044 -0.01095 -0.01139 2.61969 R17 2.62828 0.00371 0.00266 -0.00221 0.00046 2.62874 R18 2.55513 -0.00051 -0.00174 0.00526 0.00352 2.55865 R19 2.03772 0.00413 -0.00008 0.01070 0.01062 2.04834 R20 2.78083 -0.00321 0.00202 -0.01598 -0.01396 2.76688 R21 2.83272 0.00119 -0.00052 0.00521 0.00468 2.83740 R22 2.31388 -0.00210 0.00047 -0.00386 -0.00339 2.31049 R23 2.63182 0.00743 -0.00079 0.01768 0.01688 2.64870 R24 2.62351 -0.00268 0.00144 -0.01024 -0.00880 2.61471 R25 1.91593 0.00008 0.00031 -0.00098 -0.00067 1.91526 R26 2.30985 0.00118 0.00136 -0.00386 -0.00250 2.30735 R27 2.07161 -0.00002 -0.00020 0.00069 0.00048 2.07210 R28 2.06766 0.00046 -0.00006 0.00144 0.00138 2.06904 R29 2.06987 0.00006 -0.00004 0.00030 0.00026 2.07012 R30 2.89648 -0.00155 -0.00280 0.00663 0.00381 2.90028 R31 2.07395 -0.00047 -0.00012 -0.00084 -0.00095 2.07300 R32 2.06595 0.00055 0.00017 0.00082 0.00099 2.06694 R33 2.70269 -0.00276 -0.00055 -0.00403 -0.00459 2.69810 R34 2.07850 -0.00001 -0.00075 0.00272 0.00197 2.08047 R35 1.83176 0.00087 0.00041 0.00001 0.00042 1.83218 R36 1.83152 0.00065 0.00152 -0.00447 -0.00295 1.82857 R37 1.83103 0.00090 0.00155 -0.00411 -0.00256 1.82847 A1 1.75108 0.00038 0.00410 -0.01078 -0.00670 1.74439 A2 1.75605 0.00101 0.00271 -0.00252 0.00016 1.75621 A3 2.01467 0.00147 -0.00052 0.01086 0.01032 2.02499 A4 1.84473 0.00080 -0.00288 0.01206 0.00929 1.85402 A5 2.02677 -0.00158 -0.00098 -0.00655 -0.00742 2.01935 A6 2.03063 -0.00153 -0.00164 -0.00317 -0.00474 2.02589 A7 2.11131 0.00429 -0.00303 0.02662 0.02359 2.13489 A8 1.88244 0.00064 0.00119 -0.00481 -0.00372 1.87873 A9 1.92450 -0.00158 -0.00030 -0.01840 -0.01881 1.90569 A10 1.91499 -0.00011 -0.00123 0.00677 0.00554 1.92054 A11 1.94291 -0.00040 0.00128 -0.00935 -0.00820 1.93471 A12 1.91410 0.00036 -0.00069 0.01072 0.01001 1.92411 A13 1.88502 0.00109 -0.00033 0.01530 0.01500 1.90003 A14 1.95103 -0.00310 -0.00466 -0.00761 -0.01226 1.93876 A15 1.95038 0.00135 0.00138 0.00339 0.00483 1.95521 A16 1.89681 0.00140 0.00177 0.00873 0.01054 1.90735 A17 1.84769 0.00145 0.00047 0.00264 0.00303 1.85072 A18 1.86686 0.00017 -0.00002 0.00147 0.00150 1.86836 A19 1.94962 -0.00143 0.00075 -0.00924 -0.00844 1.94118 A20 1.93618 -0.00192 -0.00198 -0.00031 -0.00189 1.93429 A21 1.94905 -0.00766 -0.00282 -0.05378 -0.05698 1.89207 A22 1.84254 0.00522 0.00213 0.00621 0.00760 1.85015 A23 1.89179 0.00175 -0.00136 0.03928 0.03761 1.92940 A24 2.01691 -0.00157 -0.00329 -0.01003 -0.01404 2.00286 A25 1.84362 0.00273 0.00500 0.00476 0.01035 1.85397 A26 1.91788 -0.00036 0.00027 0.01797 0.01781 1.93569 A27 2.15140 -0.01060 -0.00577 -0.01684 -0.02261 2.12879 A28 2.02252 0.00597 0.00636 -0.00093 0.00542 2.02794 A29 2.10926 0.00463 -0.00060 0.01778 0.01719 2.12645 A30 2.16198 -0.00033 0.00071 -0.00598 -0.00528 2.15669 A31 2.02179 -0.00419 0.00220 -0.03074 -0.02854 1.99324 A32 2.09902 0.00451 -0.00289 0.03638 0.03347 2.13249 A33 2.06851 0.00001 -0.00020 0.00012 -0.00010 2.06841 A34 2.16444 -0.00166 -0.00050 -0.00389 -0.00439 2.16006 A35 2.05022 0.00165 0.00070 0.00374 0.00443 2.05465 A36 2.17703 0.00271 -0.00376 0.02291 0.01916 2.19619 A37 1.98864 -0.00029 0.00106 -0.00362 -0.00257 1.98606 A38 2.11751 -0.00242 0.00270 -0.01929 -0.01658 2.10093 A39 2.23783 0.00061 -0.00150 0.00993 0.00842 2.24625 A40 2.03997 -0.00037 -0.00034 -0.00141 -0.00176 2.03821 A41 2.00539 -0.00024 0.00184 -0.00852 -0.00668 1.99870 A42 2.00011 -0.00464 0.00052 -0.01816 -0.01762 1.98248 A43 2.14178 0.00471 0.00138 0.01174 0.01312 2.15491 A44 2.14110 -0.00007 -0.00189 0.00631 0.00442 2.14552 A45 1.93617 0.00017 -0.00064 0.00214 0.00150 1.93767 A46 1.93812 0.00000 0.00125 -0.00269 -0.00145 1.93667 A47 1.93368 0.00007 -0.00043 0.00122 0.00079 1.93447 A48 1.89357 0.00019 -0.00078 0.00517 0.00439 1.89797 A49 1.87023 -0.00086 0.00163 -0.01410 -0.01247 1.85776 A50 1.88993 0.00041 -0.00104 0.00812 0.00707 1.89700 A51 1.79311 -0.00367 -0.00030 -0.01023 -0.01014 1.78298 A52 1.93672 0.00070 0.00017 -0.00427 -0.00423 1.93248 A53 1.93845 0.00167 0.00053 0.00850 0.00888 1.94733 A54 1.94911 -0.00032 -0.00241 -0.00427 -0.00688 1.94223 A55 1.96580 0.00214 0.00184 0.00709 0.00885 1.97465 A56 1.88107 -0.00053 0.00012 0.00275 0.00295 1.88402 A57 1.78555 -0.00192 0.00094 -0.01112 -0.01037 1.77519 A58 1.86707 -0.00030 0.00352 -0.01295 -0.00928 1.85780 A59 1.95795 0.00108 0.00125 -0.00493 -0.00391 1.95405 A60 1.95232 0.00187 -0.00261 0.01525 0.01265 1.96497 A61 1.98188 -0.00155 -0.00024 -0.01582 -0.01613 1.96575 A62 1.91325 0.00077 -0.00251 0.02673 0.02433 1.93758 A63 1.87267 0.00173 0.00012 0.00928 0.00940 1.88208 A64 2.00687 -0.00455 0.00478 -0.04268 -0.03790 1.96897 A65 2.00512 -0.00421 0.00486 -0.04110 -0.03624 1.96888 D1 0.94076 0.00129 -0.00089 0.02156 0.02064 0.96140 D2 -0.94935 0.00010 0.00020 0.01234 0.01259 -0.93676 D3 3.13310 0.00042 0.00058 0.01184 0.01240 -3.13768 D4 3.04474 -0.00146 0.00094 -0.03758 -0.03664 3.00810 D5 -1.41941 -0.00005 0.00436 -0.04077 -0.03636 -1.45577 D6 0.86063 -0.00268 -0.00086 -0.03958 -0.04049 0.82014 D7 -3.03117 0.00126 -0.00020 0.03602 0.03585 -2.99532 D8 1.43663 0.00030 -0.00466 0.04525 0.04053 1.47716 D9 -0.84119 0.00297 0.00016 0.04598 0.04619 -0.79501 D10 -3.13044 0.00173 -0.00077 0.06553 0.06469 -3.06575 D11 -1.00559 0.00068 0.00140 0.03985 0.04136 -0.96423 D12 1.06855 0.00098 0.00007 0.05158 0.05162 1.12017 D13 1.06484 -0.00152 0.00168 -0.04272 -0.04098 1.02386 D14 3.13219 -0.00085 0.00008 -0.04221 -0.04214 3.09005 D15 -0.99162 -0.00077 0.00338 -0.04551 -0.04211 -1.03372 D16 -1.04856 0.00026 0.00044 -0.01115 -0.01070 -1.05925 D17 1.01879 0.00093 -0.00116 -0.01064 -0.01186 1.00694 D18 -3.10501 0.00101 0.00214 -0.01394 -0.01182 -3.11683 D19 -3.13358 -0.00106 0.00050 -0.03128 -0.03074 3.11887 D20 -1.06623 -0.00040 -0.00110 -0.03077 -0.03190 -1.09813 D21 1.09315 -0.00032 0.00220 -0.03407 -0.03186 1.06128 D22 1.91680 0.00126 -0.00147 -0.00042 -0.00189 1.91491 D23 -0.21073 0.00048 -0.00081 -0.00183 -0.00260 -0.21333 D24 -2.29208 0.00131 -0.00191 0.00680 0.00489 -2.28719 D25 -1.61345 0.00297 0.00429 0.01790 0.02217 -1.59128 D26 2.61527 0.00188 0.00529 0.01116 0.01642 2.63168 D27 0.51669 0.00049 0.00527 -0.01042 -0.00517 0.51151 D28 0.51450 0.00091 -0.00032 0.01226 0.01193 0.52643 D29 -1.53997 -0.00019 0.00068 0.00552 0.00617 -1.53380 D30 2.64463 -0.00158 0.00066 -0.01605 -0.01542 2.62922 D31 2.54044 0.00122 0.00033 0.01081 0.01115 2.55159 D32 0.48596 0.00013 0.00133 0.00408 0.00540 0.49136 D33 -1.61262 -0.00126 0.00131 -0.01750 -0.01619 -1.62881 D34 -2.39089 0.00149 0.00639 0.03169 0.03755 -2.35334 D35 -0.18570 -0.00172 0.00200 -0.01085 -0.00897 -0.19467 D36 1.86847 0.00144 0.00274 0.03248 0.03585 1.90432 D37 0.56442 -0.00060 0.00067 -0.05601 -0.05476 0.50965 D38 -2.57359 -0.00071 0.00040 -0.05990 -0.05890 -2.63250 D39 -1.54182 -0.00033 0.00225 -0.01424 -0.01255 -1.55438 D40 1.60335 -0.00044 0.00199 -0.01813 -0.01669 1.58666 D41 2.61742 -0.00090 0.00041 -0.03434 -0.03395 2.58347 D42 -0.52059 -0.00101 0.00015 -0.03823 -0.03809 -0.55868 D43 0.50080 0.00232 -0.00219 0.01868 0.01670 0.51751 D44 -1.58454 0.00444 0.00071 0.03152 0.03235 -1.55219 D45 2.60660 0.00353 0.00009 0.02526 0.02555 2.63215 D46 2.66384 -0.00460 -0.00632 -0.05249 -0.05881 2.60503 D47 0.57849 -0.00248 -0.00341 -0.03964 -0.04316 0.53533 D48 -1.51355 -0.00339 -0.00404 -0.04591 -0.04996 -1.56351 D49 -1.53574 -0.00239 -0.00191 -0.03963 -0.04165 -1.57738 D50 2.66210 -0.00027 0.00099 -0.02678 -0.02600 2.63611 D51 0.57006 -0.00118 0.00037 -0.03305 -0.03280 0.53726 D52 3.13813 -0.00006 0.00024 -0.00199 -0.00177 3.13637 D53 -0.03393 -0.00024 0.00170 -0.01419 -0.01233 -0.04627 D54 -0.00721 0.00006 0.00051 0.00204 0.00258 -0.00464 D55 3.10390 -0.00012 0.00197 -0.01015 -0.00799 3.09591 D56 -3.13485 -0.00015 -0.00048 -0.00436 -0.00471 -3.13956 D57 -0.01393 -0.00020 0.00099 -0.00976 -0.00875 -0.02268 D58 0.01024 -0.00022 -0.00073 -0.00807 -0.00875 0.00148 D59 3.13115 -0.00028 0.00073 -0.01347 -0.01280 3.11836 D60 -0.00046 0.00006 0.00005 0.00282 0.00288 0.00243 D61 3.13585 -0.00008 0.00039 -0.00500 -0.00461 3.13124 D62 -3.11029 0.00040 -0.00149 0.01668 0.01535 -3.09493 D63 0.02602 0.00026 -0.00115 0.00886 0.00786 0.03388 D64 -3.13765 -0.00001 -0.00033 0.00003 -0.00033 -3.13798 D65 0.00395 -0.00003 -0.00032 -0.00125 -0.00156 0.00240 D66 0.00888 0.00013 -0.00065 0.00736 0.00673 0.01562 D67 -3.13270 0.00011 -0.00064 0.00607 0.00551 -3.12719 D68 2.06014 0.00060 -0.00105 0.01857 0.01754 2.07768 D69 -0.04711 0.00024 -0.00047 0.01239 0.01194 -0.03518 D70 -2.14808 -0.00032 0.00030 0.00312 0.00344 -2.14464 D71 -1.08669 0.00046 -0.00071 0.01082 0.01009 -1.07660 D72 3.08925 0.00010 -0.00014 0.00464 0.00449 3.09373 D73 0.98828 -0.00046 0.00064 -0.00463 -0.00401 0.98427 D74 -0.00016 -0.00013 0.00005 -0.00574 -0.00577 -0.00593 D75 -3.14113 0.00001 -0.00001 0.00096 0.00088 -3.14025 D76 3.14144 -0.00015 0.00006 -0.00697 -0.00693 3.13451 D77 0.00047 -0.00000 -0.00000 -0.00027 -0.00027 0.00020 D78 -0.00686 0.00029 0.00047 0.01045 0.01088 0.00402 D79 -3.12779 0.00029 -0.00099 0.01578 0.01478 -3.11301 D80 3.13412 0.00015 0.00053 0.00387 0.00435 3.13847 D81 0.01319 0.00014 -0.00093 0.00920 0.00825 0.02144 D82 -0.61072 0.00076 0.00193 -0.01237 -0.01052 -0.62124 D83 1.38196 0.00016 0.00536 -0.02692 -0.02163 1.36033 D84 -2.72444 0.00148 -0.00008 0.00891 0.00863 -2.71580 D85 1.46598 -0.00069 0.00085 -0.02536 -0.02445 1.44153 D86 -2.82452 -0.00128 0.00428 -0.03992 -0.03555 -2.86008 D87 -0.64774 0.00004 -0.00116 -0.00409 -0.00529 -0.65303 D88 -2.69761 -0.00007 0.00053 -0.01980 -0.01929 -2.71690 D89 -0.70493 -0.00066 0.00396 -0.03436 -0.03040 -0.73533 D90 1.47186 0.00066 -0.00148 0.00147 -0.00014 1.47172 D91 3.07797 -0.00127 -0.00005 -0.01680 -0.01686 3.06111 D92 1.13618 0.00026 -0.00174 -0.00393 -0.00554 1.13064 D93 -1.07828 0.00030 0.00210 -0.01513 -0.01316 -1.09144 Item Value Threshold Converged? Maximum Force 0.010595 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.803250 0.001800 NO RMS Displacement 0.175468 0.001200 NO Predicted change in Energy=-3.004141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.065906 0.092175 -0.022130 2 8 0 0.113051 0.086207 1.571418 3 6 0 1.350647 0.166237 2.306136 4 6 0 1.018636 0.024759 3.787374 5 8 0 0.349853 -1.222744 4.051422 6 6 0 1.197407 -2.108016 4.775234 7 7 0 1.107961 -3.439870 4.162966 8 6 0 0.833875 -3.611097 2.814880 9 6 0 0.749844 -4.822486 2.215940 10 6 0 0.955718 -6.021058 3.031308 11 8 0 0.914151 -7.175348 2.630332 12 7 0 1.220755 -5.748537 4.380406 13 6 0 1.314710 -4.521510 5.012899 14 8 0 1.580958 -4.404725 6.198778 15 1 0 1.371904 -6.546740 4.986403 16 6 0 0.440636 -5.013402 0.759090 17 1 0 1.264791 -5.522677 0.245539 18 1 0 0.260472 -4.051763 0.267592 19 1 0 -0.444233 -5.645782 0.628167 20 1 0 0.650283 -2.687588 2.277909 21 6 0 2.601614 -1.475000 4.740578 22 6 0 2.278829 0.023363 4.661735 23 8 0 1.895384 0.568850 5.924254 24 1 0 2.659728 0.509639 6.517799 25 1 0 3.094122 0.609107 4.209783 26 1 0 3.156610 -1.809828 3.855570 27 1 0 3.185492 -1.742890 5.625830 28 1 0 0.846464 -2.220268 5.801335 29 1 0 0.333576 0.824311 4.081791 30 1 0 2.017373 -0.638688 1.977289 31 1 0 1.838370 1.130237 2.116926 32 8 0 1.059284 -1.152480 -0.336670 33 1 0 1.075016 -1.392358 -1.273973 34 8 0 0.910788 1.437607 -0.340947 35 1 0 0.883838 1.684682 -1.276065 36 8 0 -1.270272 0.009862 -0.627862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.594256 0.000000 3 C 2.660238 1.441478 0.000000 4 C 3.927412 2.394645 1.524571 0.000000 5 O 4.289926 2.814223 2.444767 1.439881 0.000000 6 C 5.397762 4.031734 3.360381 2.357235 1.423361 7 N 5.574607 4.487671 4.063339 3.486073 2.345808 8 C 4.727856 3.966843 3.846314 3.768200 2.732681 9 C 5.443401 4.991611 5.025580 5.102689 4.060434 10 C 6.891072 6.335618 6.242153 6.093234 4.942825 11 O 7.782799 7.381954 7.361692 7.293231 6.145846 12 N 7.404722 6.569753 6.269292 5.807192 4.620552 13 C 6.942414 5.875273 5.413209 4.717852 3.568927 14 O 7.824141 6.613295 6.008278 5.074584 4.031346 15 H 8.418208 7.565898 7.228302 6.689325 5.501246 16 C 5.178576 5.174283 5.481801 5.906578 5.021631 17 H 5.747655 5.877418 6.051213 6.586292 5.814747 18 H 4.158607 4.341024 4.809955 5.438907 4.725326 19 H 5.797178 5.835750 6.310051 6.653992 5.649116 20 H 3.654963 2.912333 2.938643 3.125859 2.319779 21 C 5.618651 4.321329 3.191408 2.379852 2.368331 22 C 5.180767 3.774202 2.535899 1.533817 2.376176 23 O 6.239687 4.728302 3.680980 2.372968 3.017611 24 H 7.047897 5.579565 4.423768 3.222345 3.797326 25 H 5.229378 4.015119 2.619105 2.197165 3.303297 26 H 5.310991 4.251535 3.093070 2.818030 2.874180 27 H 6.708109 5.405899 4.246386 3.346605 3.284837 28 H 6.314222 4.873389 4.262162 3.020898 2.074577 29 H 4.177300 2.625910 2.149522 1.093285 2.047346 30 H 2.887916 2.077654 1.095704 2.171185 2.724660 31 H 2.965597 2.089092 1.096800 2.164357 3.390351 32 O 1.623238 2.463839 2.967883 4.288973 4.445625 33 H 2.188436 3.347802 3.914380 5.256295 5.377217 34 O 1.620387 2.473824 2.969327 4.364723 5.165755 35 H 2.185737 3.355205 3.918641 5.330285 6.092651 36 O 1.469373 2.599277 3.937259 4.973291 5.102923 6 7 8 9 10 6 C 0.000000 7 N 1.468573 0.000000 8 C 2.496877 1.386282 0.000000 9 C 3.757478 2.414702 1.353977 0.000000 10 C 4.290873 2.822474 2.422726 1.464167 0.000000 11 O 5.509872 4.042317 3.569928 2.394719 1.222659 12 N 3.661943 2.321625 2.677535 2.400884 1.401634 13 C 2.428002 1.391070 2.427209 2.869258 2.510821 14 O 2.729186 2.301999 3.555101 4.090021 3.610585 15 H 4.447169 3.224958 3.690933 3.321969 2.066869 16 C 5.014318 3.808897 2.519399 1.501489 2.538436 17 H 5.672970 4.439472 3.231306 2.153582 2.846826 18 H 4.997482 4.033186 2.647952 2.151640 3.464047 19 H 5.692884 4.446365 3.248879 2.150502 2.806383 20 H 2.621427 2.080586 1.083934 2.138117 3.431170 21 C 1.540684 2.534827 3.375814 4.583504 5.128082 22 C 2.392725 3.689673 4.325282 5.639323 6.398746 23 O 2.995502 4.448821 5.316669 6.643069 7.258030 24 H 3.468001 4.853024 5.833165 7.112328 7.596662 25 H 3.361551 4.510127 4.986441 6.242856 7.065456 26 H 2.184759 2.635999 3.118125 4.190109 4.822633 27 H 2.193014 3.055462 4.113604 5.200350 5.477788 28 H 1.090250 2.059142 3.294462 4.431245 4.704359 29 H 3.134583 4.334686 4.639850 5.961627 6.953392 30 H 3.264929 3.667537 3.307180 4.378098 5.586410 31 H 4.238363 5.060203 4.896570 6.052240 7.263346 32 O 5.202277 5.047895 4.003482 4.481128 5.920900 33 H 6.092623 5.809793 4.658291 4.904182 6.322543 34 O 6.231284 6.641829 5.954374 6.764047 8.185708 35 H 7.148504 7.476251 6.692056 7.386155 8.828198 36 O 6.306210 6.364642 5.421369 5.959837 7.397063 11 12 13 14 15 11 O 0.000000 12 N 2.278718 0.000000 13 C 3.588862 1.383644 0.000000 14 O 4.566705 2.289553 1.220997 0.000000 15 H 2.481080 1.013512 2.026211 2.470179 0.000000 16 C 2.898236 3.776630 4.370453 5.591156 4.592228 17 H 2.922586 4.141265 4.871606 6.065544 4.851388 18 H 3.970721 4.551530 4.883648 6.086643 5.452281 19 H 2.862420 4.106342 4.856310 6.055850 4.806693 20 H 4.509304 3.757039 3.359301 4.380402 4.769668 21 C 6.308299 4.505509 3.318358 3.428027 5.224477 22 C 7.603315 5.874819 4.659261 4.738933 6.640345 23 O 8.472624 6.538193 5.203798 4.991060 7.196195 24 H 8.787404 6.767855 5.420909 5.041477 7.334586 25 H 8.236789 6.630102 5.489493 5.602167 7.401035 26 H 5.942948 4.420001 3.476380 3.834943 5.186741 27 H 6.606331 4.632114 3.405325 3.160405 5.174451 28 H 5.883253 3.822017 2.477216 2.338652 4.433798 29 H 8.150973 6.639171 5.514290 5.777578 7.498590 30 H 6.661193 5.702641 4.978450 5.674015 6.661566 31 H 8.372605 7.267897 6.372058 6.882120 8.208987 32 O 6.715586 6.587914 6.327202 7.318559 7.584911 33 H 6.979431 7.139295 7.026650 8.072938 8.114684 34 O 9.111065 8.603947 8.021090 8.794883 9.609530 35 H 9.683027 9.346760 8.846103 9.666444 10.354372 36 O 8.186255 8.027896 7.683335 8.615166 9.027186 16 17 18 19 20 16 C 0.000000 17 H 1.096507 0.000000 18 H 1.094888 1.781217 0.000000 19 H 1.095463 1.755655 1.779753 0.000000 20 H 2.785710 3.542017 2.460549 3.559568 0.000000 21 C 5.748248 6.194849 5.668179 6.601858 3.367907 22 C 6.631636 7.161678 6.323678 7.471542 3.960308 23 O 7.743175 8.351776 7.484706 8.493762 5.044848 24 H 8.281973 8.813395 8.101105 9.067058 5.677745 25 H 7.110618 7.527315 6.730093 8.029419 4.535712 26 H 5.218006 5.513306 5.127131 6.172256 3.088875 27 H 6.474229 6.850067 6.526664 7.306443 4.304453 28 H 5.778454 6.476710 5.858333 6.337327 3.559691 29 H 6.717939 7.474507 6.191086 7.375270 3.960773 30 H 4.807102 5.236285 4.202242 5.740263 2.481390 31 H 6.445284 6.934865 5.723890 7.303500 4.001656 32 O 4.060804 4.413595 3.067421 4.835414 3.059389 33 H 4.200922 4.405051 3.179991 4.900803 3.804456 34 O 6.560994 6.993914 5.561152 7.276651 4.893209 35 H 7.014458 7.376072 5.973129 7.689316 5.639329 36 O 5.484890 6.148037 4.431907 5.852029 4.405481 21 22 23 24 25 21 C 0.000000 22 C 1.534764 0.000000 23 O 2.465193 1.427775 0.000000 24 H 2.664711 1.956150 0.969548 0.000000 25 H 2.206312 1.100935 2.092368 2.350644 0.000000 26 H 1.096982 2.186548 3.395329 3.565709 2.445531 27 H 1.093778 2.207072 2.664128 2.479097 2.746894 28 H 2.182013 2.895555 2.982368 3.354644 3.948464 29 H 3.296184 2.182169 2.428822 3.382918 2.771878 30 H 2.945593 2.777214 4.129354 4.727314 2.774962 31 H 3.775361 2.809844 3.848916 4.519674 2.495704 32 O 5.316131 5.277684 6.546848 7.232413 5.283370 33 H 6.205816 6.219812 7.505585 8.175611 6.176911 34 O 6.096234 5.375728 6.401321 7.138789 5.114930 35 H 7.009589 6.321665 7.356147 8.079531 6.011385 36 O 6.783543 6.369939 7.298223 8.170382 6.542922 26 27 28 29 30 26 H 0.000000 27 H 1.771761 0.000000 28 H 3.048153 2.393688 0.000000 29 H 3.867737 4.136182 3.534027 0.000000 30 H 2.489451 3.986930 4.300668 3.066670 0.000000 31 H 3.661233 4.730962 5.077857 2.493730 1.783434 32 O 4.733472 6.357732 6.233824 4.894604 2.556624 33 H 5.551533 7.223868 7.127247 5.843591 3.467962 34 O 5.761971 7.133882 7.149252 4.502212 3.302991 35 H 6.611413 8.042514 8.083293 5.454324 4.155390 36 O 6.558179 7.876206 7.126613 5.041476 4.244530 31 32 33 34 35 31 H 0.000000 32 O 3.440626 0.000000 33 H 4.294693 0.967639 0.000000 34 O 2.645000 2.594344 2.984327 0.000000 35 H 3.568043 2.993783 3.082974 0.967584 0.000000 36 O 4.295667 2.619668 2.807856 2.622555 2.804529 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.402875 -1.187323 -0.170314 2 8 0 2.524699 0.078955 -0.578971 3 6 0 2.040275 1.026948 0.392884 4 6 0 1.156997 2.030072 -0.340519 5 8 0 0.059444 1.369874 -0.998373 6 6 0 -1.172632 1.670560 -0.352204 7 7 0 -1.933786 0.423674 -0.201783 8 6 0 -1.308623 -0.806833 -0.072153 9 6 0 -1.977714 -1.974816 0.074082 10 6 0 -3.441417 -1.943972 0.094290 11 8 0 -4.176062 -2.912914 0.222133 12 7 0 -3.981959 -0.658722 -0.048976 13 6 0 -3.319364 0.547024 -0.195994 14 8 0 -3.900454 1.617236 -0.284390 15 1 0 -4.992732 -0.584808 -0.040020 16 6 0 -1.305403 -3.311270 0.201987 17 1 0 -1.548992 -3.783918 1.160943 18 1 0 -0.217780 -3.211581 0.125067 19 1 0 -1.651086 -3.997661 -0.578659 20 1 0 -0.227473 -0.765116 -0.137635 21 6 0 -0.799602 2.362559 0.972822 22 6 0 0.526223 3.048884 0.616947 23 8 0 0.338420 4.247893 -0.135149 24 1 0 -0.127018 4.883264 0.430267 25 1 0 1.158982 3.231274 1.499221 26 1 0 -0.663385 1.623395 1.771853 27 1 0 -1.575024 3.064846 1.291986 28 1 0 -1.781582 2.325889 -0.975396 29 1 0 1.743830 2.527600 -1.117285 30 1 0 1.469961 0.494471 1.162155 31 1 0 2.883872 1.541206 0.869174 32 8 0 2.419999 -1.867500 0.927964 33 1 0 2.729234 -2.736242 1.221199 34 8 0 4.590047 -0.469816 0.667219 35 1 0 5.307439 -1.077289 0.896446 36 8 0 3.827208 -2.060614 -1.273202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3594521 0.1961305 0.1342614 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2004.4994683321 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999884 0.000328 -0.000570 -0.015195 Ang= 1.74 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83582989 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001278677 0.000162461 0.008814590 2 8 0.000515134 0.001246320 -0.000263021 3 6 -0.000149457 -0.001448627 0.000552672 4 6 -0.003341053 -0.001545600 -0.000411222 5 8 0.003682379 0.001545310 0.000349570 6 6 -0.001184768 0.004825935 -0.003605334 7 7 -0.000050541 -0.001604468 -0.001226012 8 6 -0.000651076 0.000653342 0.000095340 9 6 0.000534370 -0.000736080 0.000872008 10 6 -0.000014995 -0.000109895 -0.002420439 11 8 -0.000204227 -0.000233134 -0.000832322 12 7 0.000066204 0.000972993 0.004516956 13 6 0.001534464 -0.002831453 -0.003339778 14 8 0.000425047 0.001297271 0.003294549 15 1 -0.000146831 -0.001053385 -0.000697284 16 6 -0.000247346 0.001470190 -0.000516518 17 1 0.000135320 -0.000094310 0.000174298 18 1 0.000302161 -0.000354496 0.000124504 19 1 -0.000237567 0.000018251 0.000109022 20 1 -0.000250031 -0.001347196 0.000272981 21 6 -0.000661235 -0.001012063 0.002646520 22 6 -0.000765364 0.001308900 0.002214370 23 8 0.001546974 -0.001640128 -0.003847876 24 1 0.000372700 -0.000240036 0.000759575 25 1 -0.000084895 -0.000334478 0.000586319 26 1 -0.000835188 0.000612381 0.000013467 27 1 0.000295409 -0.000130630 -0.000184484 28 1 -0.000832322 0.000295463 0.000325274 29 1 0.000807086 0.000815561 0.000846197 30 1 0.000052228 0.000624996 -0.000578960 31 1 -0.001843612 -0.000123739 -0.000355541 32 8 0.004305472 0.000054818 0.000365099 33 1 -0.001819559 -0.002239624 -0.002743648 34 8 0.004467825 -0.000981165 0.000745221 35 1 -0.002402866 0.002106562 -0.002627552 36 8 -0.002041161 0.000049751 -0.004028541 ------------------------------------------------------------------- Cartesian Forces: Max 0.008814590 RMS 0.001838553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003964753 RMS 0.001050716 Search for a local minimum. Step number 3 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.20D-03 DEPred=-3.00D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 8.4853D-01 8.4701D-01 Trust test= 1.07D+00 RLast= 2.82D-01 DXMaxT set to 8.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00712 0.00830 0.00899 0.01182 Eigenvalues --- 0.01296 0.01345 0.01401 0.01472 0.01494 Eigenvalues --- 0.01594 0.01636 0.01703 0.01790 0.02208 Eigenvalues --- 0.02462 0.02755 0.03172 0.03187 0.03209 Eigenvalues --- 0.03703 0.04442 0.05128 0.05315 0.05546 Eigenvalues --- 0.05616 0.05807 0.05980 0.06133 0.06791 Eigenvalues --- 0.07214 0.07221 0.07341 0.07648 0.08203 Eigenvalues --- 0.08981 0.11213 0.11669 0.12517 0.13603 Eigenvalues --- 0.13652 0.14917 0.15525 0.15970 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16600 0.17468 0.18292 0.20892 0.21058 Eigenvalues --- 0.21696 0.22025 0.23025 0.23485 0.24293 Eigenvalues --- 0.24993 0.24999 0.25000 0.25570 0.26744 Eigenvalues --- 0.29090 0.29427 0.30043 0.30410 0.32805 Eigenvalues --- 0.32966 0.34051 0.34093 0.34161 0.34228 Eigenvalues --- 0.34240 0.34277 0.34293 0.34353 0.34407 Eigenvalues --- 0.34572 0.36502 0.37176 0.38652 0.40990 Eigenvalues --- 0.41565 0.42488 0.42839 0.43729 0.44951 Eigenvalues --- 0.45886 0.47271 0.47821 0.48073 0.48243 Eigenvalues --- 0.51216 0.52119 0.52925 0.55939 0.76824 Eigenvalues --- 0.90391 0.91875 RFO step: Lambda=-1.60608376D-03 EMin= 4.60200683D-03 Quartic linear search produced a step of 0.07447. Iteration 1 RMS(Cart)= 0.04922820 RMS(Int)= 0.00085665 Iteration 2 RMS(Cart)= 0.00145806 RMS(Int)= 0.00003349 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00003348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01271 -0.00056 -0.00110 -0.00495 -0.00605 3.00666 R2 3.06747 0.00366 0.00068 0.00939 0.01006 3.07754 R3 3.06209 0.00238 0.00051 0.00617 0.00667 3.06876 R4 2.77671 0.00351 -0.00140 -0.00009 -0.00149 2.77523 R5 2.72400 -0.00165 0.00060 -0.00112 -0.00052 2.72348 R6 2.88102 0.00002 -0.00023 -0.00016 -0.00039 2.88063 R7 2.07058 -0.00025 0.00026 -0.00005 0.00021 2.07079 R8 2.07265 -0.00087 -0.00015 -0.00270 -0.00286 2.06980 R9 2.72098 -0.00227 -0.00128 -0.00771 -0.00902 2.71196 R10 2.89849 0.00074 0.00131 0.00814 0.00942 2.90791 R11 2.06601 0.00032 -0.00012 0.00056 0.00045 2.06645 R12 2.68976 -0.00139 -0.00126 -0.00787 -0.00911 2.68065 R13 2.77520 0.00333 0.00065 0.01229 0.01294 2.78814 R14 2.91147 -0.00136 0.00031 -0.00351 -0.00315 2.90832 R15 2.06027 0.00054 -0.00041 0.00046 0.00005 2.06033 R16 2.61969 -0.00104 -0.00085 -0.00417 -0.00501 2.61468 R17 2.62874 0.00243 0.00003 0.00414 0.00418 2.63292 R18 2.55865 -0.00105 0.00026 -0.00055 -0.00028 2.55836 R19 2.04834 -0.00124 0.00079 -0.00171 -0.00092 2.04742 R20 2.76688 -0.00036 -0.00104 -0.00473 -0.00577 2.76110 R21 2.83740 -0.00002 0.00035 0.00104 0.00139 2.83879 R22 2.31049 0.00050 -0.00025 -0.00029 -0.00054 2.30995 R23 2.64870 0.00334 0.00126 0.01073 0.01198 2.66069 R24 2.61471 0.00054 -0.00066 -0.00072 -0.00138 2.61333 R25 1.91526 0.00039 -0.00005 0.00059 0.00054 1.91580 R26 2.30735 0.00342 -0.00019 0.00266 0.00247 2.30982 R27 2.07210 0.00006 0.00004 0.00040 0.00043 2.07253 R28 2.06904 -0.00042 0.00010 -0.00097 -0.00087 2.06817 R29 2.07012 0.00017 0.00002 0.00057 0.00059 2.07071 R30 2.90028 -0.00078 0.00028 -0.00025 0.00003 2.90031 R31 2.07300 -0.00062 -0.00007 -0.00194 -0.00201 2.07098 R32 2.06694 0.00004 0.00007 0.00017 0.00025 2.06719 R33 2.69810 -0.00396 -0.00034 -0.01016 -0.01050 2.68760 R34 2.08047 -0.00048 0.00015 -0.00064 -0.00049 2.07997 R35 1.83218 0.00077 0.00003 0.00132 0.00135 1.83353 R36 1.82857 0.00318 -0.00022 0.00494 0.00472 1.83329 R37 1.82847 0.00314 -0.00019 0.00491 0.00472 1.83319 A1 1.74439 0.00214 -0.00050 0.01082 0.01033 1.75472 A2 1.75621 0.00153 0.00001 0.00975 0.00977 1.76598 A3 2.02499 0.00061 0.00077 0.00954 0.01034 2.03532 A4 1.85402 -0.00131 0.00069 -0.00609 -0.00552 1.84849 A5 2.01935 -0.00129 -0.00055 -0.01074 -0.01143 2.00792 A6 2.02589 -0.00105 -0.00035 -0.00907 -0.00957 2.01633 A7 2.13489 0.00079 0.00176 0.00897 0.01073 2.14562 A8 1.87873 0.00032 -0.00028 -0.00094 -0.00122 1.87751 A9 1.90569 -0.00017 -0.00140 -0.00267 -0.00408 1.90161 A10 1.92054 -0.00110 0.00041 -0.01170 -0.01128 1.90925 A11 1.93471 0.00035 -0.00061 0.00401 0.00337 1.93808 A12 1.92411 0.00053 0.00075 0.00548 0.00620 1.93031 A13 1.90003 0.00005 0.00112 0.00547 0.00653 1.90655 A14 1.93876 -0.00087 -0.00091 -0.00629 -0.00716 1.93161 A15 1.95521 0.00095 0.00036 0.00242 0.00280 1.95801 A16 1.90735 0.00015 0.00078 0.00406 0.00484 1.91218 A17 1.85072 -0.00043 0.00023 0.00030 0.00045 1.85117 A18 1.86836 0.00079 0.00011 0.00857 0.00871 1.87707 A19 1.94118 -0.00062 -0.00063 -0.00908 -0.00969 1.93149 A20 1.93429 0.00094 -0.00014 0.00442 0.00419 1.93848 A21 1.89207 0.00197 -0.00424 0.01315 0.00893 1.90100 A22 1.85015 -0.00003 0.00057 0.00159 0.00210 1.85225 A23 1.92940 -0.00055 0.00280 0.00020 0.00297 1.93236 A24 2.00286 -0.00168 -0.00105 -0.00794 -0.00908 1.99378 A25 1.85397 0.00006 0.00077 -0.00558 -0.00481 1.84916 A26 1.93569 0.00027 0.00133 -0.00081 0.00046 1.93615 A27 2.12879 -0.00043 -0.00168 -0.00143 -0.00316 2.12563 A28 2.02794 0.00066 0.00040 -0.00033 0.00003 2.02797 A29 2.12645 -0.00023 0.00128 0.00176 0.00300 2.12945 A30 2.15669 0.00058 -0.00039 -0.00010 -0.00050 2.15619 A31 1.99324 0.00023 -0.00213 -0.00328 -0.00541 1.98784 A32 2.13249 -0.00081 0.00249 0.00326 0.00574 2.13824 A33 2.06841 0.00080 -0.00001 0.00249 0.00247 2.07088 A34 2.16006 -0.00172 -0.00033 -0.00698 -0.00730 2.15276 A35 2.05465 0.00092 0.00033 0.00444 0.00477 2.05942 A36 2.19619 -0.00077 0.00143 0.00208 0.00352 2.19971 A37 1.98606 -0.00015 -0.00019 -0.00114 -0.00136 1.98470 A38 2.10093 0.00092 -0.00123 -0.00094 -0.00217 2.09876 A39 2.24625 -0.00121 0.00063 -0.00178 -0.00119 2.24506 A40 2.03821 -0.00055 -0.00013 -0.00536 -0.00550 2.03271 A41 1.99870 0.00176 -0.00050 0.00709 0.00659 2.00529 A42 1.98248 0.00021 -0.00131 -0.00128 -0.00265 1.97984 A43 2.15491 -0.00123 0.00098 -0.00414 -0.00320 2.15170 A44 2.14552 0.00103 0.00033 0.00581 0.00610 2.15162 A45 1.93767 -0.00033 0.00011 -0.00169 -0.00158 1.93609 A46 1.93667 0.00010 -0.00011 -0.00040 -0.00051 1.93616 A47 1.93447 -0.00011 0.00006 -0.00004 0.00002 1.93448 A48 1.89797 0.00005 0.00033 0.00110 0.00143 1.89940 A49 1.85776 0.00021 -0.00093 -0.00183 -0.00276 1.85499 A50 1.89700 0.00009 0.00053 0.00292 0.00345 1.90045 A51 1.78298 0.00020 -0.00075 -0.00002 -0.00079 1.78218 A52 1.93248 -0.00060 -0.00032 -0.00698 -0.00734 1.92515 A53 1.94733 0.00050 0.00066 0.00681 0.00745 1.95478 A54 1.94223 -0.00008 -0.00051 -0.00678 -0.00736 1.93487 A55 1.97465 -0.00020 0.00066 0.00450 0.00516 1.97980 A56 1.88402 0.00017 0.00022 0.00203 0.00228 1.88630 A57 1.77519 -0.00014 -0.00077 0.00180 0.00095 1.77613 A58 1.85780 0.00037 -0.00069 -0.00021 -0.00087 1.85692 A59 1.95405 0.00042 -0.00029 0.00296 0.00268 1.95672 A60 1.96497 -0.00060 0.00094 -0.00293 -0.00197 1.96301 A61 1.96575 0.00012 -0.00120 -0.00374 -0.00494 1.96081 A62 1.93758 -0.00013 0.00181 0.00232 0.00412 1.94170 A63 1.88208 0.00047 0.00070 0.00436 0.00506 1.88714 A64 1.96897 -0.00020 -0.00282 -0.01046 -0.01328 1.95568 A65 1.96888 -0.00041 -0.00270 -0.01160 -0.01430 1.95458 D1 0.96140 0.00044 0.00154 0.02225 0.02379 0.98519 D2 -0.93676 0.00088 0.00094 0.02342 0.02435 -0.91241 D3 -3.13768 0.00071 0.00092 0.02199 0.02291 -3.11477 D4 3.00810 -0.00150 -0.00273 -0.04672 -0.04946 2.95863 D5 -1.45577 0.00055 -0.00271 -0.03409 -0.03687 -1.49264 D6 0.82014 -0.00307 -0.00302 -0.06031 -0.06324 0.75690 D7 -2.99532 0.00190 0.00267 0.05229 0.05497 -2.94036 D8 1.47716 -0.00058 0.00302 0.03890 0.04198 1.51914 D9 -0.79501 0.00319 0.00344 0.06619 0.06956 -0.72545 D10 -3.06575 0.00076 0.00482 0.05657 0.06139 -3.00436 D11 -0.96423 0.00128 0.00308 0.05931 0.06239 -0.90184 D12 1.12017 0.00056 0.00384 0.05728 0.06112 1.18129 D13 1.02386 0.00052 -0.00305 -0.02083 -0.02385 1.00001 D14 3.09005 0.00001 -0.00314 -0.02307 -0.02623 3.06382 D15 -1.03372 -0.00002 -0.00314 -0.03010 -0.03323 -1.06695 D16 -1.05925 0.00033 -0.00080 -0.01932 -0.02008 -1.07933 D17 1.00694 -0.00018 -0.00088 -0.02156 -0.02246 0.98448 D18 -3.11683 -0.00022 -0.00088 -0.02860 -0.02946 3.13689 D19 3.11887 -0.00031 -0.00229 -0.03242 -0.03470 3.08416 D20 -1.09813 -0.00082 -0.00238 -0.03466 -0.03708 -1.13521 D21 1.06128 -0.00086 -0.00237 -0.04170 -0.04409 1.01720 D22 1.91491 0.00065 -0.00014 0.02293 0.02280 1.93771 D23 -0.21333 0.00028 -0.00019 0.02344 0.02324 -0.19010 D24 -2.28719 0.00083 0.00036 0.02954 0.02992 -2.25728 D25 -1.59128 0.00008 0.00165 -0.01440 -0.01274 -1.60402 D26 2.63168 0.00067 0.00122 -0.01185 -0.01063 2.62105 D27 0.51151 0.00033 -0.00039 -0.01633 -0.01673 0.49479 D28 0.52643 -0.00072 0.00089 -0.02051 -0.01959 0.50683 D29 -1.53380 -0.00014 0.00046 -0.01796 -0.01748 -1.55128 D30 2.62922 -0.00047 -0.00115 -0.02244 -0.02358 2.60564 D31 2.55159 -0.00035 0.00083 -0.01479 -0.01395 2.53764 D32 0.49136 0.00024 0.00040 -0.01224 -0.01184 0.47952 D33 -1.62881 -0.00009 -0.00121 -0.01672 -0.01794 -1.64674 D34 -2.35334 0.00112 0.00280 -0.01564 -0.01292 -2.36626 D35 -0.19467 0.00020 -0.00067 -0.01675 -0.01747 -0.21214 D36 1.90432 0.00020 0.00267 -0.01666 -0.01400 1.89032 D37 0.50965 -0.00046 -0.00408 -0.03449 -0.03853 0.47112 D38 -2.63250 -0.00072 -0.00439 -0.05101 -0.05535 -2.68785 D39 -1.55438 -0.00075 -0.00093 -0.04077 -0.04172 -1.59610 D40 1.58666 -0.00101 -0.00124 -0.05730 -0.05855 1.52811 D41 2.58347 -0.00006 -0.00253 -0.03049 -0.03305 2.55042 D42 -0.55868 -0.00032 -0.00284 -0.04702 -0.04987 -0.60855 D43 0.51751 -0.00049 0.00124 0.00362 0.00484 0.52234 D44 -1.55219 -0.00023 0.00241 0.01465 0.01704 -1.53515 D45 2.63215 -0.00036 0.00190 0.01227 0.01418 2.64633 D46 2.60503 0.00096 -0.00438 0.01647 0.01206 2.61708 D47 0.53533 0.00122 -0.00321 0.02750 0.02426 0.55959 D48 -1.56351 0.00108 -0.00372 0.02511 0.02140 -1.54212 D49 -1.57738 0.00005 -0.00310 0.00286 -0.00028 -1.57766 D50 2.63611 0.00031 -0.00194 0.01389 0.01193 2.64803 D51 0.53726 0.00017 -0.00244 0.01151 0.00907 0.54633 D52 3.13637 -0.00028 -0.00013 -0.01616 -0.01631 3.12006 D53 -0.04627 -0.00031 -0.00092 -0.01943 -0.02033 -0.06659 D54 -0.00464 -0.00000 0.00019 0.00130 0.00149 -0.00314 D55 3.09591 -0.00004 -0.00059 -0.00197 -0.00252 3.09339 D56 -3.13956 0.00000 -0.00035 0.00214 0.00184 -3.13772 D57 -0.02268 0.00036 -0.00065 0.01920 0.01852 -0.00416 D58 0.00148 -0.00026 -0.00065 -0.01437 -0.01503 -0.01355 D59 3.11836 0.00010 -0.00095 0.00270 0.00165 3.12001 D60 0.00243 0.00018 0.00021 0.00791 0.00814 0.01057 D61 3.13124 0.00014 -0.00034 0.00379 0.00346 3.13470 D62 -3.09493 0.00019 0.00114 0.01159 0.01277 -3.08217 D63 0.03388 0.00015 0.00059 0.00747 0.00809 0.04197 D64 -3.13798 -0.00013 -0.00002 -0.00823 -0.00830 3.13691 D65 0.00240 -0.00007 -0.00012 -0.00294 -0.00305 -0.00066 D66 0.01562 -0.00008 0.00050 -0.00428 -0.00378 0.01184 D67 -3.12719 -0.00002 0.00041 0.00102 0.00146 -3.12573 D68 2.07768 0.00014 0.00131 0.01889 0.02020 2.09788 D69 -0.03518 0.00024 0.00089 0.01891 0.01980 -0.01537 D70 -2.14464 0.00012 0.00026 0.01551 0.01577 -2.12887 D71 -1.07660 0.00010 0.00075 0.01479 0.01554 -1.06106 D72 3.09373 0.00020 0.00033 0.01481 0.01514 3.10887 D73 0.98427 0.00008 -0.00030 0.01141 0.01110 0.99537 D74 -0.00593 -0.00022 -0.00043 -0.01233 -0.01279 -0.01872 D75 -3.14025 -0.00003 0.00007 -0.00237 -0.00237 3.14057 D76 3.13451 -0.00016 -0.00052 -0.00735 -0.00787 3.12664 D77 0.00020 0.00002 -0.00002 0.00261 0.00254 0.00274 D78 0.00402 0.00038 0.00081 0.02075 0.02154 0.02555 D79 -3.11301 0.00006 0.00110 0.00395 0.00500 -3.10801 D80 3.13847 0.00019 0.00032 0.01094 0.01122 -3.13350 D81 0.02144 -0.00013 0.00061 -0.00586 -0.00531 0.01613 D82 -0.62124 0.00075 -0.00078 0.01109 0.01030 -0.61094 D83 1.36033 0.00086 -0.00161 0.01063 0.00901 1.36934 D84 -2.71580 0.00028 0.00064 0.00829 0.00893 -2.70687 D85 1.44153 0.00013 -0.00182 -0.00013 -0.00194 1.43959 D86 -2.86008 0.00023 -0.00265 -0.00059 -0.00323 -2.86331 D87 -0.65303 -0.00034 -0.00039 -0.00293 -0.00331 -0.65634 D88 -2.71690 0.00014 -0.00144 0.00072 -0.00072 -2.71763 D89 -0.73533 0.00024 -0.00226 0.00026 -0.00202 -0.73734 D90 1.47172 -0.00034 -0.00001 -0.00207 -0.00209 1.46963 D91 3.06111 -0.00050 -0.00126 -0.01524 -0.01653 3.04458 D92 1.13064 -0.00025 -0.00041 -0.01587 -0.01624 1.11440 D93 -1.09144 0.00018 -0.00098 -0.01039 -0.01138 -1.10282 Item Value Threshold Converged? Maximum Force 0.003965 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.256177 0.001800 NO RMS Displacement 0.049195 0.001200 NO Predicted change in Energy=-9.183409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.082818 0.057565 -0.006111 2 8 0 0.132446 0.117960 1.583021 3 6 0 1.364034 0.213030 2.325458 4 6 0 1.024899 0.048614 3.802494 5 8 0 0.352386 -1.198183 4.032170 6 6 0 1.173431 -2.092892 4.765406 7 7 0 1.091965 -3.431040 4.149302 8 6 0 0.803858 -3.598900 2.806450 9 6 0 0.744117 -4.807632 2.199614 10 6 0 0.982796 -6.006186 3.000456 11 8 0 0.957805 -7.158946 2.594605 12 7 0 1.256010 -5.736919 4.355167 13 6 0 1.342652 -4.512213 4.991596 14 8 0 1.620793 -4.389794 6.175523 15 1 0 1.427338 -6.539937 4.949804 16 6 0 0.422459 -4.985300 0.743027 17 1 0 1.245235 -5.485869 0.218337 18 1 0 0.233438 -4.019744 0.263713 19 1 0 -0.458362 -5.624116 0.613454 20 1 0 0.584795 -2.674407 2.285701 21 6 0 2.585026 -1.479753 4.759914 22 6 0 2.282973 0.023301 4.688223 23 8 0 1.898289 0.561147 5.947367 24 1 0 2.650205 0.475560 6.554578 25 1 0 3.112400 0.596215 4.246290 26 1 0 3.139229 -1.809124 3.873683 27 1 0 3.159705 -1.766255 5.645519 28 1 0 0.803187 -2.209135 5.784285 29 1 0 0.349368 0.849953 4.114425 30 1 0 2.045003 -0.576345 1.987850 31 1 0 1.824649 1.189721 2.142248 32 8 0 1.030338 -1.237355 -0.284689 33 1 0 0.987446 -1.527921 -1.209297 34 8 0 0.976185 1.355602 -0.398676 35 1 0 0.904125 1.574644 -1.340953 36 8 0 -1.249499 -0.003163 -0.620918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.591053 0.000000 3 C 2.664939 1.441201 0.000000 4 C 3.923401 2.393187 1.524363 0.000000 5 O 4.237603 2.789074 2.434712 1.435106 0.000000 6 C 5.346146 4.012367 3.362582 2.352724 1.418540 7 N 5.518713 4.483511 4.084076 3.497537 2.355068 8 C 4.669061 3.970216 3.882778 3.787522 2.733068 9 C 5.382627 5.001578 5.060354 5.121639 4.066920 10 C 6.827773 6.343294 6.267345 6.107834 4.957695 11 O 7.720579 7.393096 7.388064 7.308380 6.161478 12 N 7.346643 6.574709 6.287550 5.816464 4.639072 13 C 6.888187 5.875498 5.425557 4.723989 3.589418 14 O 7.768975 6.605005 6.006240 5.068118 4.048358 15 H 8.360374 7.572289 7.245258 6.699797 5.525569 16 C 5.109505 5.180053 5.514824 5.921449 5.016535 17 H 5.668443 5.873973 6.077131 6.597366 5.807474 18 H 4.089002 4.344118 4.842047 5.449855 4.709206 19 H 5.740926 5.853251 6.350146 6.674571 5.651001 20 H 3.601119 2.914737 2.991001 3.147888 2.298566 21 C 5.598159 4.319778 3.206698 2.384649 2.365074 22 C 5.184460 3.778360 2.542264 1.538800 2.376888 23 O 6.244472 4.728862 3.677614 2.371915 3.025399 24 H 7.057538 5.584207 4.428162 3.224572 3.800517 25 H 5.248946 4.025153 2.625492 2.203289 3.298998 26 H 5.280055 4.242821 3.104420 2.815431 2.857422 27 H 6.688384 5.405410 4.262020 3.353787 3.287346 28 H 6.259836 4.849318 4.259685 3.012322 2.072475 29 H 4.204491 2.644026 2.153049 1.093520 2.049789 30 H 2.868430 2.074565 1.095815 2.173504 2.725964 31 H 2.988511 2.079653 1.095289 2.167520 3.382521 32 O 1.628563 2.476172 3.004636 4.284719 4.369945 33 H 2.186269 3.352161 3.958184 5.254038 5.290085 34 O 1.623919 2.484105 2.979396 4.400048 5.152022 35 H 2.181257 3.356642 3.938030 5.366415 6.071527 36 O 1.468586 2.604187 3.944418 4.974148 5.064123 6 7 8 9 10 6 C 0.000000 7 N 1.475419 0.000000 8 C 2.498431 1.383631 0.000000 9 C 3.759975 2.411906 1.353828 0.000000 10 C 4.297122 2.821904 2.421711 1.461112 0.000000 11 O 5.515775 4.041332 3.569664 2.393816 1.222373 12 N 3.667976 2.320855 2.678449 2.402503 1.407974 13 C 2.435756 1.393283 2.428848 2.870658 2.515171 14 O 2.732091 2.303137 3.555777 4.092799 3.619504 15 H 4.458103 3.227773 3.692207 3.321328 2.069411 16 C 5.010939 3.803507 2.515011 1.502223 2.540113 17 H 5.673913 4.438277 3.233233 2.153273 2.842498 18 H 4.986140 4.022617 2.639697 2.151575 3.463706 19 H 5.689551 4.440193 3.240976 2.151396 2.814373 20 H 2.614113 2.074300 1.083446 2.140897 3.430748 21 C 1.539016 2.531719 3.388121 4.584633 5.113847 22 C 2.390673 3.693428 4.341566 5.647935 6.394821 23 O 2.994390 4.452050 5.326268 6.648425 7.256188 24 H 3.461061 4.845100 5.835983 7.107110 7.577933 25 H 3.355649 4.506700 5.000150 6.244935 7.048334 26 H 2.177167 2.626379 3.129895 4.186899 4.798756 27 H 2.196947 3.047249 4.119335 5.192235 5.450900 28 H 1.090278 2.061459 3.286175 4.427815 4.711640 29 H 3.124611 4.345062 4.659362 5.985866 6.974869 30 H 3.282434 3.705326 3.368440 4.431809 5.624662 31 H 4.252129 5.090828 4.941060 6.094185 7.295637 32 O 5.124050 4.947356 3.896579 4.358963 5.791044 33 H 6.004237 5.687474 4.522044 4.736706 6.146292 34 O 6.212790 6.603745 5.903356 6.692564 8.108641 35 H 7.128182 7.432029 6.631483 7.300320 8.736304 36 O 6.264986 6.323591 5.375170 5.917164 7.357567 11 12 13 14 15 11 O 0.000000 12 N 2.282688 0.000000 13 C 3.591499 1.382915 0.000000 14 O 4.575011 2.293798 1.222307 0.000000 15 H 2.480039 1.013797 2.029922 2.482525 0.000000 16 C 2.905111 3.782498 4.372745 5.594876 4.596047 17 H 2.920351 4.144455 4.872525 6.068813 4.850876 18 H 3.976475 4.553498 4.881164 6.083683 5.453093 19 H 2.878574 4.117306 4.862931 6.064903 4.816484 20 H 4.510614 3.756620 3.357639 4.375678 4.769658 21 C 6.292030 4.478121 3.285268 3.376690 5.194397 22 C 7.597630 5.860522 4.641889 4.703824 6.623944 23 O 8.469082 6.527883 5.192418 4.963957 7.186259 24 H 8.765346 6.736178 5.387995 4.987489 7.299857 25 H 8.216621 6.600502 5.457428 5.550416 7.366073 26 H 5.917368 4.382455 3.432799 3.776768 5.144823 27 H 6.575527 4.588599 3.357020 3.087412 5.125735 28 H 5.890551 3.833104 2.494704 2.361529 4.454410 29 H 8.174503 6.653333 5.523483 5.772313 7.514676 30 H 6.699312 5.732209 5.000684 5.679697 6.687235 31 H 8.405729 7.293745 6.392430 6.887660 8.233338 32 O 6.584894 6.467246 6.217830 7.212548 7.461561 33 H 6.795512 6.982195 6.890808 7.945251 7.952882 34 O 9.025386 8.542902 7.976251 8.754724 9.547215 35 H 9.579514 9.275159 8.794505 9.622139 10.280749 36 O 8.149663 7.994683 7.651869 8.583282 8.995989 16 17 18 19 20 16 C 0.000000 17 H 1.096736 0.000000 18 H 1.094427 1.781942 0.000000 19 H 1.095774 1.754273 1.781829 0.000000 20 H 2.783239 3.551689 2.453940 3.547586 0.000000 21 C 5.753341 6.202413 5.674270 6.605383 3.398507 22 C 6.641699 7.169920 6.334280 7.484115 3.991685 23 O 7.747664 8.355517 7.487337 8.500700 5.059829 24 H 8.279974 8.812522 8.100834 9.064557 5.693112 25 H 7.117720 7.530104 6.742138 8.039923 4.574895 26 H 5.222062 5.519712 5.134428 6.174619 3.129782 27 H 6.472186 6.852374 6.527258 7.300355 4.329351 28 H 5.767696 6.473961 5.837777 6.323851 3.536136 29 H 6.739572 7.491643 6.209297 7.404241 3.977533 30 H 4.860155 5.279605 4.255750 5.799637 2.573477 31 H 6.484970 6.971418 5.761890 7.346953 4.060702 32 O 3.933549 4.283583 2.945756 4.718745 2.978344 33 H 4.010517 4.215442 2.991231 4.710795 3.700212 34 O 6.466617 6.874505 5.466697 7.197138 4.857987 35 H 6.899844 7.238687 5.858494 7.582758 5.595447 36 O 5.429317 6.081786 4.372024 5.809018 4.353001 21 22 23 24 25 21 C 0.000000 22 C 1.534779 0.000000 23 O 2.459050 1.422218 0.000000 24 H 2.654867 1.955167 0.970261 0.000000 25 H 2.202629 1.100674 2.090205 2.357197 0.000000 26 H 1.095916 2.180467 3.385009 3.556140 2.434176 27 H 1.093909 2.210789 2.664410 2.472188 2.746151 28 H 2.180891 2.893940 2.983338 3.348495 3.945615 29 H 3.292772 2.179776 2.417074 3.374666 2.777790 30 H 2.965149 2.776369 4.122280 4.725229 2.759490 31 H 3.815291 2.837708 3.857391 4.545353 2.537233 32 O 5.284300 5.280929 6.544194 7.234199 5.312884 33 H 6.179487 6.234214 7.510771 8.188801 6.228227 34 O 6.102348 5.418419 6.461710 7.205870 5.168732 35 H 7.026759 6.376430 7.425305 8.160649 6.086961 36 O 6.770322 6.376993 7.305436 8.180747 6.563165 26 27 28 29 30 26 H 0.000000 27 H 1.772473 0.000000 28 H 3.044257 2.401786 0.000000 29 H 3.861602 4.133617 3.514599 0.000000 30 H 2.504684 4.004621 4.315209 3.071128 0.000000 31 H 3.703926 4.774210 5.085277 2.486237 1.786445 32 O 4.697489 6.323078 6.150480 4.916582 2.575056 33 H 5.526837 7.194722 7.029096 5.865444 3.499381 34 O 5.739974 7.144652 7.139067 4.584393 3.251199 35 H 6.605907 8.065981 8.068221 5.531192 4.124232 36 O 6.536350 7.862431 7.078592 5.070272 4.241221 31 32 33 34 35 31 H 0.000000 32 O 3.523018 0.000000 33 H 4.395377 0.970138 0.000000 34 O 2.683971 2.596026 2.995319 0.000000 35 H 3.623288 3.006487 3.106475 0.970082 0.000000 36 O 4.302144 2.614180 2.770379 2.617117 2.765144 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.365658 -1.185611 -0.162837 2 8 0 2.544415 0.115309 -0.568570 3 6 0 2.066239 1.072794 0.396639 4 6 0 1.167772 2.059531 -0.340104 5 8 0 0.091876 1.372768 -0.996103 6 6 0 -1.151437 1.665761 -0.379189 7 7 0 -1.915983 0.413318 -0.225193 8 6 0 -1.288381 -0.814689 -0.113163 9 6 0 -1.953310 -1.982144 0.053475 10 6 0 -3.413223 -1.955544 0.106331 11 8 0 -4.145455 -2.924193 0.246861 12 7 0 -3.961309 -0.665568 -0.027673 13 6 0 -3.302579 0.541098 -0.177617 14 8 0 -3.880116 1.615772 -0.252175 15 1 0 -4.972474 -0.598946 0.002204 16 6 0 -1.267759 -3.314069 0.166040 17 1 0 -1.499456 -3.794195 1.124490 18 1 0 -0.182348 -3.203738 0.079547 19 1 0 -1.617853 -3.999790 -0.613666 20 1 0 -0.210749 -0.767696 -0.214925 21 6 0 -0.814974 2.367818 0.948395 22 6 0 0.508429 3.069956 0.614995 23 8 0 0.316818 4.263899 -0.133663 24 1 0 -0.178080 4.890017 0.418116 25 1 0 1.121379 3.254548 1.510372 26 1 0 -0.674485 1.628158 1.744760 27 1 0 -1.606121 3.056008 1.260034 28 1 0 -1.756641 2.309604 -1.017860 29 1 0 1.746540 2.577235 -1.110036 30 1 0 1.510700 0.542886 1.178550 31 1 0 2.919060 1.591058 0.848032 32 8 0 2.325519 -1.881460 0.879335 33 1 0 2.593190 -2.784211 1.112915 34 8 0 4.545338 -0.541795 0.748738 35 1 0 5.249004 -1.182309 0.937562 36 8 0 3.815338 -2.049272 -1.262210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3569013 0.1991862 0.1352434 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2007.2335847734 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.00D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000959 0.001098 -0.000109 Ang= -0.17 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83706205 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003029369 -0.000057444 0.003762164 2 8 -0.000978564 0.001032178 -0.000124408 3 6 -0.000349741 -0.001494106 -0.000731693 4 6 0.000449560 -0.000219522 0.000010151 5 8 0.000979651 -0.000615085 0.000332545 6 6 0.000647162 0.000250898 -0.001218323 7 7 0.000321940 0.000831739 0.000319804 8 6 -0.000826931 0.000711789 0.000852432 9 6 -0.000039763 0.000288326 -0.001113834 10 6 0.000501364 -0.000045050 0.000979316 11 8 -0.000084813 -0.000107846 -0.000757544 12 7 0.000252309 0.000040191 0.001521822 13 6 -0.000685696 -0.001077758 -0.002222053 14 8 0.000812589 0.000808363 0.001174883 15 1 0.000023943 -0.000493870 -0.000490814 16 6 -0.000081684 -0.000045039 -0.000043458 17 1 0.000144259 0.000164412 0.000147598 18 1 0.000112679 -0.000370229 0.000114690 19 1 -0.000340077 0.000314162 -0.000028256 20 1 0.000273397 -0.001199210 -0.000666045 21 6 -0.000976084 -0.000009408 0.001081199 22 6 -0.000678332 -0.000484309 0.000000239 23 8 0.000853161 0.000181257 -0.000668796 24 1 -0.000092616 -0.000228045 0.000051681 25 1 -0.000205971 0.000277065 0.000266022 26 1 -0.000031133 0.000050709 -0.000302202 27 1 -0.000234186 -0.000038660 -0.000261504 28 1 -0.001072299 0.000589817 0.000601784 29 1 0.000205603 0.000307769 0.000401681 30 1 0.000480315 0.000799241 0.000113056 31 1 -0.000400374 0.000204052 0.000122664 32 8 0.002744178 0.001572508 0.000275769 33 1 -0.001725911 -0.001484525 -0.000307545 34 8 0.003183878 -0.002043544 0.000345753 35 1 -0.002041142 0.001625583 -0.000312021 36 8 -0.004170040 -0.000036407 -0.003226753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004170040 RMS 0.001074410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005135894 RMS 0.000588934 Search for a local minimum. Step number 4 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.23D-03 DEPred=-9.18D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.4245D+00 7.8244D-01 Trust test= 1.34D+00 RLast= 2.61D-01 DXMaxT set to 8.47D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.00618 0.00718 0.00842 0.00983 Eigenvalues --- 0.01298 0.01340 0.01382 0.01472 0.01498 Eigenvalues --- 0.01605 0.01651 0.01728 0.01796 0.02159 Eigenvalues --- 0.02231 0.02523 0.03176 0.03187 0.03200 Eigenvalues --- 0.03699 0.04439 0.05238 0.05336 0.05531 Eigenvalues --- 0.05669 0.05855 0.06059 0.06142 0.06785 Eigenvalues --- 0.07219 0.07248 0.07406 0.07685 0.08180 Eigenvalues --- 0.08945 0.11284 0.11749 0.13084 0.13480 Eigenvalues --- 0.13610 0.15227 0.15496 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16211 Eigenvalues --- 0.16744 0.17219 0.18285 0.20895 0.21108 Eigenvalues --- 0.21681 0.22021 0.22996 0.23875 0.24577 Eigenvalues --- 0.24997 0.24999 0.25042 0.25365 0.26698 Eigenvalues --- 0.29390 0.29892 0.30047 0.30809 0.32906 Eigenvalues --- 0.33102 0.34078 0.34127 0.34162 0.34236 Eigenvalues --- 0.34247 0.34277 0.34323 0.34372 0.34417 Eigenvalues --- 0.34596 0.36502 0.37774 0.38962 0.40909 Eigenvalues --- 0.41594 0.42441 0.42786 0.44064 0.44949 Eigenvalues --- 0.46569 0.47295 0.47819 0.48073 0.48882 Eigenvalues --- 0.51216 0.52119 0.53062 0.56024 0.78108 Eigenvalues --- 0.90069 0.91865 RFO step: Lambda=-9.85529513D-04 EMin= 4.80894485D-03 Quartic linear search produced a step of 0.83235. Iteration 1 RMS(Cart)= 0.07711581 RMS(Int)= 0.00236137 Iteration 2 RMS(Cart)= 0.00370100 RMS(Int)= 0.00007530 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00007470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00666 -0.00055 -0.00504 -0.00466 -0.00970 2.99695 R2 3.07754 0.00053 0.00838 0.00152 0.00989 3.08743 R3 3.06876 0.00029 0.00555 0.00100 0.00655 3.07532 R4 2.77523 0.00514 -0.00124 0.00614 0.00490 2.78013 R5 2.72348 -0.00029 -0.00044 0.00158 0.00114 2.72462 R6 2.88063 0.00004 -0.00033 -0.00052 -0.00085 2.87978 R7 2.07079 -0.00031 0.00017 -0.00056 -0.00038 2.07041 R8 2.06980 -0.00001 -0.00238 0.00026 -0.00212 2.06768 R9 2.71196 0.00032 -0.00751 -0.00045 -0.00803 2.70393 R10 2.90791 -0.00065 0.00784 0.00031 0.00810 2.91601 R11 2.06645 0.00021 0.00037 0.00044 0.00081 2.06727 R12 2.68065 -0.00078 -0.00758 -0.00625 -0.01383 2.66683 R13 2.78814 0.00023 0.01077 -0.00015 0.01062 2.79876 R14 2.90832 -0.00094 -0.00262 -0.00387 -0.00641 2.90191 R15 2.06033 0.00086 0.00004 0.00264 0.00269 2.06301 R16 2.61468 0.00029 -0.00417 -0.00087 -0.00503 2.60966 R17 2.63292 0.00044 0.00348 0.00042 0.00394 2.63686 R18 2.55836 -0.00003 -0.00023 0.00108 0.00082 2.55919 R19 2.04742 -0.00076 -0.00077 -0.00011 -0.00088 2.04654 R20 2.76110 0.00048 -0.00481 -0.00014 -0.00499 2.75611 R21 2.83879 -0.00016 0.00115 0.00019 0.00134 2.84013 R22 2.30995 0.00035 -0.00045 -0.00022 -0.00067 2.30928 R23 2.66069 0.00032 0.00997 0.00261 0.01257 2.67326 R24 2.61333 0.00007 -0.00115 -0.00194 -0.00307 2.61026 R25 1.91580 0.00011 0.00045 0.00002 0.00047 1.91627 R26 2.30982 0.00140 0.00206 0.00109 0.00315 2.31297 R27 2.07253 -0.00004 0.00036 -0.00016 0.00020 2.07273 R28 2.06817 -0.00040 -0.00073 -0.00128 -0.00201 2.06616 R29 2.07071 0.00009 0.00049 0.00036 0.00085 2.07157 R30 2.90031 -0.00055 0.00002 -0.00197 -0.00192 2.89839 R31 2.07098 0.00021 -0.00168 0.00141 -0.00027 2.07071 R32 2.06719 -0.00032 0.00021 -0.00140 -0.00120 2.06599 R33 2.68760 -0.00077 -0.00874 -0.00127 -0.01001 2.67759 R34 2.07997 -0.00012 -0.00041 0.00021 -0.00020 2.07977 R35 1.83353 -0.00002 0.00112 -0.00037 0.00075 1.83428 R36 1.83329 0.00081 0.00393 0.00029 0.00422 1.83752 R37 1.83319 0.00082 0.00393 0.00044 0.00436 1.83755 A1 1.75472 0.00034 0.00860 -0.00199 0.00662 1.76134 A2 1.76598 0.00004 0.00813 -0.00266 0.00548 1.77146 A3 2.03532 0.00018 0.00860 0.00331 0.01195 2.04727 A4 1.84849 -0.00065 -0.00460 -0.00213 -0.00689 1.84160 A5 2.00792 0.00006 -0.00951 0.00166 -0.00807 1.99985 A6 2.01633 0.00001 -0.00796 0.00076 -0.00743 2.00890 A7 2.14562 -0.00099 0.00893 -0.00278 0.00615 2.15177 A8 1.87751 0.00034 -0.00102 0.00290 0.00187 1.87937 A9 1.90161 0.00044 -0.00339 0.00992 0.00651 1.90812 A10 1.90925 -0.00049 -0.00939 -0.00577 -0.01517 1.89409 A11 1.93808 -0.00001 0.00280 0.00042 0.00318 1.94126 A12 1.93031 -0.00019 0.00516 -0.00571 -0.00059 1.92972 A13 1.90655 -0.00008 0.00543 -0.00157 0.00383 1.91038 A14 1.93161 0.00006 -0.00596 0.00227 -0.00356 1.92804 A15 1.95801 0.00010 0.00233 0.00038 0.00282 1.96083 A16 1.91218 -0.00002 0.00403 -0.00014 0.00382 1.91600 A17 1.85117 -0.00011 0.00037 0.00326 0.00338 1.85455 A18 1.87707 0.00019 0.00725 0.00135 0.00866 1.88573 A19 1.93149 -0.00022 -0.00807 -0.00700 -0.01502 1.91646 A20 1.93848 0.00001 0.00349 -0.00185 0.00115 1.93963 A21 1.90100 0.00075 0.00743 -0.00664 0.00088 1.90189 A22 1.85225 -0.00006 0.00175 0.00033 0.00196 1.85421 A23 1.93236 -0.00038 0.00247 -0.00010 0.00235 1.93471 A24 1.99378 -0.00066 -0.00756 -0.00538 -0.01295 1.98083 A25 1.84916 0.00016 -0.00400 0.00607 0.00203 1.85119 A26 1.93615 0.00019 0.00038 0.00543 0.00582 1.94197 A27 2.12563 0.00122 -0.00263 0.00292 0.00013 2.12576 A28 2.02797 -0.00074 0.00002 -0.00406 -0.00419 2.02378 A29 2.12945 -0.00048 0.00249 0.00100 0.00346 2.13291 A30 2.15619 0.00005 -0.00041 -0.00117 -0.00156 2.15463 A31 1.98784 0.00113 -0.00450 0.00532 0.00080 1.98864 A32 2.13824 -0.00118 0.00478 -0.00381 0.00096 2.13919 A33 2.07088 0.00010 0.00206 -0.00016 0.00187 2.07274 A34 2.15276 -0.00019 -0.00608 -0.00024 -0.00631 2.14645 A35 2.05942 0.00009 0.00397 0.00047 0.00446 2.06388 A36 2.19971 -0.00092 0.00293 -0.00141 0.00151 2.20122 A37 1.98470 0.00027 -0.00113 0.00159 0.00043 1.98514 A38 2.09876 0.00065 -0.00180 -0.00014 -0.00194 2.09682 A39 2.24506 -0.00077 -0.00099 -0.00255 -0.00355 2.24151 A40 2.03271 -0.00027 -0.00458 -0.00298 -0.00763 2.02508 A41 2.00529 0.00104 0.00548 0.00541 0.01081 2.01611 A42 1.97984 0.00083 -0.00220 0.00153 -0.00077 1.97907 A43 2.15170 -0.00116 -0.00267 -0.00342 -0.00633 2.14537 A44 2.15162 0.00033 0.00508 0.00154 0.00637 2.15798 A45 1.93609 -0.00025 -0.00132 -0.00114 -0.00246 1.93363 A46 1.93616 0.00001 -0.00042 -0.00144 -0.00187 1.93430 A47 1.93448 0.00012 0.00001 0.00226 0.00227 1.93675 A48 1.89940 -0.00001 0.00119 -0.00039 0.00080 1.90020 A49 1.85499 0.00030 -0.00230 0.00253 0.00023 1.85522 A50 1.90045 -0.00018 0.00287 -0.00171 0.00116 1.90161 A51 1.78218 0.00038 -0.00066 -0.00024 -0.00103 1.78115 A52 1.92515 -0.00025 -0.00611 -0.00152 -0.00769 1.91746 A53 1.95478 -0.00006 0.00620 -0.00048 0.00575 1.96053 A54 1.93487 0.00005 -0.00612 -0.00092 -0.00711 1.92775 A55 1.97980 -0.00025 0.00429 0.00160 0.00593 1.98574 A56 1.88630 0.00013 0.00190 0.00134 0.00328 1.88958 A57 1.77613 -0.00010 0.00079 -0.00134 -0.00077 1.77536 A58 1.85692 0.00032 -0.00073 0.00155 0.00088 1.85780 A59 1.95672 -0.00000 0.00223 -0.00216 0.00016 1.95688 A60 1.96301 -0.00022 -0.00164 0.00301 0.00145 1.96446 A61 1.96081 0.00034 -0.00411 0.00106 -0.00300 1.95781 A62 1.94170 -0.00031 0.00343 -0.00205 0.00132 1.94302 A63 1.88714 -0.00002 0.00421 0.00099 0.00521 1.89235 A64 1.95568 -0.00015 -0.01105 -0.00915 -0.02020 1.93548 A65 1.95458 -0.00011 -0.01190 -0.00793 -0.01983 1.93475 D1 0.98519 0.00011 0.01980 0.01769 0.03748 1.02267 D2 -0.91241 0.00070 0.02027 0.02117 0.04145 -0.87096 D3 -3.11477 0.00055 0.01907 0.02022 0.03929 -3.07548 D4 2.95863 -0.00104 -0.04117 -0.05438 -0.09557 2.86307 D5 -1.49264 -0.00106 -0.03069 -0.05849 -0.08929 -1.58193 D6 0.75690 -0.00154 -0.05264 -0.05801 -0.11051 0.64639 D7 -2.94036 0.00139 0.04575 0.06405 0.10982 -2.83053 D8 1.51914 0.00119 0.03494 0.06770 0.10275 1.62189 D9 -0.72545 0.00165 0.05789 0.06671 0.12448 -0.60097 D10 -3.00436 0.00022 0.05110 0.03513 0.08624 -2.91813 D11 -0.90184 0.00066 0.05193 0.04298 0.09492 -0.80692 D12 1.18129 0.00053 0.05087 0.04358 0.09443 1.27572 D13 1.00001 0.00052 -0.01985 0.02049 0.00074 1.00075 D14 3.06382 0.00049 -0.02183 0.02635 0.00444 3.06826 D15 -1.06695 0.00026 -0.02766 0.01753 -0.01013 -1.07708 D16 -1.07933 -0.00021 -0.01671 0.00639 -0.01022 -1.08956 D17 0.98448 -0.00025 -0.01869 0.01225 -0.00652 0.97796 D18 3.13689 -0.00047 -0.02452 0.00343 -0.02109 3.11580 D19 3.08416 0.00002 -0.02889 0.01197 -0.01684 3.06733 D20 -1.13521 -0.00001 -0.03087 0.01783 -0.01313 -1.14834 D21 1.01720 -0.00024 -0.03669 0.00902 -0.02770 0.98950 D22 1.93771 0.00024 0.01898 0.02734 0.04633 1.98404 D23 -0.19010 0.00015 0.01934 0.02355 0.04285 -0.14725 D24 -2.25728 0.00037 0.02490 0.02932 0.05424 -2.20303 D25 -1.60402 -0.00036 -0.01060 -0.01946 -0.03005 -1.63407 D26 2.62105 -0.00019 -0.00885 -0.02283 -0.03166 2.58939 D27 0.49479 -0.00002 -0.01392 -0.02003 -0.03397 0.46082 D28 0.50683 -0.00029 -0.01631 -0.01435 -0.03058 0.47625 D29 -1.55128 -0.00013 -0.01455 -0.01771 -0.03219 -1.58347 D30 2.60564 0.00005 -0.01962 -0.01491 -0.03450 2.57114 D31 2.53764 -0.00024 -0.01161 -0.01446 -0.02610 2.51154 D32 0.47952 -0.00007 -0.00986 -0.01783 -0.02771 0.45181 D33 -1.64674 0.00010 -0.01493 -0.01503 -0.03002 -1.67676 D34 -2.36626 0.00036 -0.01075 -0.01335 -0.02415 -2.39041 D35 -0.21214 -0.00003 -0.01454 -0.02341 -0.03803 -0.25017 D36 1.89032 -0.00005 -0.01165 -0.01672 -0.02847 1.86186 D37 0.47112 -0.00039 -0.03207 -0.04752 -0.07965 0.39147 D38 -2.68785 -0.00054 -0.04607 -0.05670 -0.10278 -2.79063 D39 -1.59610 -0.00042 -0.03473 -0.03990 -0.07460 -1.67070 D40 1.52811 -0.00057 -0.04873 -0.04909 -0.09772 1.43039 D41 2.55042 -0.00036 -0.02751 -0.04773 -0.07530 2.47512 D42 -0.60855 -0.00051 -0.04151 -0.05691 -0.09843 -0.70698 D43 0.52234 -0.00002 0.00403 0.01398 0.01793 0.54027 D44 -1.53515 -0.00017 0.01419 0.01583 0.02997 -1.50518 D45 2.64633 -0.00012 0.01180 0.01550 0.02728 2.67361 D46 2.61708 0.00049 0.01003 0.00273 0.01272 2.62980 D47 0.55959 0.00034 0.02019 0.00458 0.02476 0.58435 D48 -1.54212 0.00039 0.01781 0.00425 0.02208 -1.52004 D49 -1.57766 0.00037 -0.00023 0.01087 0.01058 -1.56708 D50 2.64803 0.00023 0.00993 0.01271 0.02262 2.67066 D51 0.54633 0.00028 0.00755 0.01238 0.01994 0.56626 D52 3.12006 -0.00017 -0.01357 -0.00966 -0.02325 3.09681 D53 -0.06659 -0.00003 -0.01692 -0.00123 -0.01817 -0.08476 D54 -0.00314 -0.00001 0.00124 0.00011 0.00140 -0.00174 D55 3.09339 0.00013 -0.00210 0.00853 0.00648 3.09987 D56 -3.13772 0.00018 0.00153 0.01764 0.01915 -3.11857 D57 -0.00416 -0.00020 0.01541 -0.02890 -0.01343 -0.01759 D58 -0.01355 0.00005 -0.01251 0.00846 -0.00411 -0.01766 D59 3.12001 -0.00033 0.00138 -0.03809 -0.03669 3.08332 D60 0.01057 -0.00004 0.00678 -0.00652 0.00025 0.01082 D61 3.13470 0.00001 0.00288 -0.00158 0.00129 3.13600 D62 -3.08217 -0.00025 0.01063 -0.01589 -0.00525 -3.08742 D63 0.04197 -0.00020 0.00673 -0.01095 -0.00421 0.03776 D64 3.13691 0.00011 -0.00691 0.01573 0.00878 -3.13749 D65 -0.00066 0.00003 -0.00254 0.00357 0.00101 0.00035 D66 0.01184 0.00006 -0.00315 0.01106 0.00790 0.01974 D67 -3.12573 -0.00001 0.00122 -0.00110 0.00012 -3.12561 D68 2.09788 -0.00007 0.01681 0.00969 0.02651 2.12439 D69 -0.01537 0.00010 0.01648 0.01193 0.02842 0.01304 D70 -2.12887 0.00022 0.01313 0.01355 0.02668 -2.10219 D71 -1.06106 -0.00002 0.01293 0.01460 0.02753 -1.03354 D72 3.10887 0.00014 0.01260 0.01684 0.02943 3.13830 D73 0.99537 0.00027 0.00924 0.01845 0.02769 1.02306 D74 -0.01872 0.00003 -0.01064 0.00620 -0.00443 -0.02315 D75 3.14057 0.00014 -0.00198 0.01519 0.01313 -3.12949 D76 3.12664 -0.00003 -0.00655 -0.00517 -0.01170 3.11494 D77 0.00274 0.00007 0.00212 0.00382 0.00586 0.00860 D78 0.02555 -0.00006 0.01793 -0.01205 0.00585 0.03140 D79 -3.10801 0.00032 0.00417 0.03451 0.03877 -3.06924 D80 -3.13350 -0.00018 0.00934 -0.02099 -0.01179 3.13789 D81 0.01613 0.00021 -0.00442 0.02557 0.02113 0.03726 D82 -0.61094 0.00008 0.00858 0.00134 0.00997 -0.60097 D83 1.36934 0.00030 0.00750 0.00364 0.01115 1.38050 D84 -2.70687 -0.00003 0.00744 0.00418 0.01167 -2.69520 D85 1.43959 0.00001 -0.00161 -0.00095 -0.00254 1.43706 D86 -2.86331 0.00024 -0.00269 0.00134 -0.00135 -2.86466 D87 -0.65634 -0.00009 -0.00275 0.00189 -0.00083 -0.65717 D88 -2.71763 0.00003 -0.00060 0.00126 0.00066 -2.71696 D89 -0.73734 0.00026 -0.00168 0.00355 0.00185 -0.73550 D90 1.46963 -0.00007 -0.00174 0.00410 0.00237 1.47199 D91 3.04458 -0.00017 -0.01376 -0.01309 -0.02696 3.01762 D92 1.11440 -0.00012 -0.01352 -0.01379 -0.02722 1.08718 D93 -1.10282 -0.00015 -0.00947 -0.01596 -0.02541 -1.12823 Item Value Threshold Converged? Maximum Force 0.005136 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.311179 0.001800 NO RMS Displacement 0.076868 0.001200 NO Predicted change in Energy=-8.729962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.128233 0.068015 -0.005305 2 8 0 0.160274 0.196744 1.575057 3 6 0 1.381221 0.268719 2.338546 4 6 0 1.022775 0.062202 3.805237 5 8 0 0.349760 -1.187682 3.984658 6 6 0 1.130472 -2.080781 4.749128 7 7 0 1.065333 -3.425955 4.132897 8 6 0 0.739943 -3.601824 2.802380 9 6 0 0.719458 -4.810747 2.192371 10 6 0 1.043806 -5.997540 2.975611 11 8 0 1.070401 -7.147615 2.563359 12 7 0 1.350415 -5.720715 4.328581 13 6 0 1.400971 -4.495329 4.964065 14 8 0 1.748779 -4.349140 6.128440 15 1 0 1.592006 -6.520834 4.902804 16 6 0 0.356870 -4.990801 0.744989 17 1 0 1.175476 -5.471398 0.195465 18 1 0 0.134328 -4.027900 0.277289 19 1 0 -0.513547 -5.648475 0.637521 20 1 0 0.462311 -2.687189 2.293253 21 6 0 2.547929 -1.491045 4.783215 22 6 0 2.269716 0.015639 4.713030 23 8 0 1.876187 0.554459 5.963017 24 1 0 2.606127 0.435750 6.591723 25 1 0 3.115376 0.574681 4.284571 26 1 0 3.108682 -1.818391 3.900538 27 1 0 3.103242 -1.795654 5.674335 28 1 0 0.722557 -2.189605 5.755891 29 1 0 0.351549 0.859328 4.138062 30 1 0 2.074655 -0.503323 1.987166 31 1 0 1.828006 1.256011 2.187416 32 8 0 0.968809 -1.316396 -0.220098 33 1 0 0.830519 -1.670795 -1.114964 34 8 0 1.138730 1.264115 -0.448733 35 1 0 1.012418 1.494712 -1.384903 36 8 0 -1.190246 0.090942 -0.657575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.585920 0.000000 3 C 2.665313 1.441807 0.000000 4 C 3.914137 2.394935 1.523914 0.000000 5 O 4.188752 2.785447 2.427900 1.430857 0.000000 6 C 5.312856 4.025312 3.375490 2.344121 1.411224 7 N 5.496426 4.526106 4.119478 3.503771 2.354546 8 C 4.661008 4.033789 3.950630 3.809304 2.716266 9 C 5.383460 5.076292 5.124478 5.141884 4.059011 10 C 6.820197 6.411813 6.307591 6.116306 4.963327 11 O 7.716931 7.466237 7.426248 7.316146 6.169296 12 N 7.333872 6.634354 6.311458 5.815786 4.654888 13 C 6.865756 5.919482 5.439660 4.717733 3.606219 14 O 7.730475 6.627346 5.985233 5.038283 4.067908 15 H 8.345363 7.632144 7.260708 6.698137 5.552358 16 C 5.119261 5.257214 5.590284 5.944862 4.995921 17 H 5.641109 5.921296 6.130585 6.608668 5.778409 18 H 4.105656 4.419558 4.925897 5.474001 4.675236 19 H 5.788209 5.958154 6.441803 6.708692 5.643341 20 H 3.603626 2.987324 3.095778 3.187376 2.263192 21 C 5.587085 4.340716 3.230231 2.386444 2.358320 22 C 5.181831 3.785422 2.547872 1.543087 2.380072 23 O 6.238015 4.725094 3.669254 2.372055 3.046136 24 H 7.056626 5.586257 4.429200 3.226616 3.810973 25 H 5.251929 4.027025 2.624485 2.207119 3.293099 26 H 5.262813 4.261659 3.127294 2.810110 2.831346 27 H 6.676993 5.425384 4.284213 3.357603 3.287294 28 H 6.216224 4.846669 4.260921 2.994298 2.068840 29 H 4.224161 2.654167 2.155760 1.093950 2.052750 30 H 2.843400 2.079612 1.095613 2.175236 2.726460 31 H 3.018044 2.068420 1.094168 2.165854 3.374452 32 O 1.633798 2.483123 3.037981 4.255204 4.252029 33 H 2.178992 3.342626 3.998965 5.220021 5.144966 34 O 1.627387 2.488450 2.969602 4.422025 5.127254 35 H 2.172680 3.342489 3.937404 5.384213 6.038753 36 O 1.471180 2.611464 3.952314 4.981463 5.055375 6 7 8 9 10 6 C 0.000000 7 N 1.481040 0.000000 8 C 2.501182 1.380972 0.000000 9 C 3.762798 2.408924 1.354263 0.000000 10 C 4.300451 2.820075 2.421116 1.458473 0.000000 11 O 5.518515 4.039087 3.569170 2.392017 1.222019 12 N 3.670743 2.320665 2.681728 2.406146 1.414626 13 C 2.439141 1.395369 2.430677 2.871626 2.517569 14 O 2.725850 2.302512 3.555124 4.094535 3.626919 15 H 4.466621 3.232401 3.695729 3.321473 2.070853 16 C 5.009971 3.798498 2.511745 1.502932 2.541866 17 H 5.677513 4.438394 3.237438 2.152219 2.832557 18 H 4.978044 4.011835 2.631425 2.150062 3.462308 19 H 5.686524 4.432844 3.232126 2.153985 2.830877 20 H 2.616390 2.072125 1.082981 2.141448 3.429603 21 C 1.535622 2.522872 3.412903 4.590882 5.083140 22 C 2.386243 3.692109 4.367702 5.661362 6.378072 23 O 2.995682 4.455393 5.343722 6.658921 7.248872 24 H 3.450456 4.830388 5.843267 7.102081 7.543496 25 H 3.347706 4.497863 5.028196 6.254642 7.014190 26 H 2.168472 2.610274 3.161883 4.192901 4.752314 27 H 2.197527 3.031004 4.134677 5.186259 5.401873 28 H 1.091700 2.068856 3.273818 4.423694 4.725836 29 H 3.102315 4.344326 4.672982 6.005899 6.989074 30 H 3.317874 3.763598 3.470841 4.520240 5.676803 31 H 4.264166 5.127122 5.016037 6.167209 7.338272 32 O 5.030271 4.838194 3.796174 4.253549 5.668447 33 H 5.886055 5.538572 4.368371 4.561809 5.958106 34 O 6.181113 6.556942 5.865674 6.637407 8.029121 35 H 7.101016 7.393368 6.601686 7.255448 8.668847 36 O 6.271726 6.356479 5.416036 5.982953 7.433751 11 12 13 14 15 11 O 0.000000 12 N 2.287020 0.000000 13 C 3.592671 1.381292 0.000000 14 O 4.582735 2.297696 1.223973 0.000000 15 H 2.477485 1.014046 2.035415 2.498602 0.000000 16 C 2.909887 3.789728 4.374499 5.597382 4.599346 17 H 2.903045 4.144323 4.872690 6.065339 4.840853 18 H 3.979318 4.556035 4.877371 6.078290 5.452975 19 H 2.909495 4.135637 4.869714 6.079193 4.836011 20 H 4.509782 3.759464 3.359121 4.373299 4.773134 21 C 6.253610 4.419371 3.220860 3.258370 5.121217 22 C 7.574408 5.822257 4.600714 4.618015 6.574252 23 O 8.457477 6.505815 5.169536 4.908043 7.159929 24 H 8.723165 6.678375 5.330780 4.883119 7.230142 25 H 8.171802 6.538274 5.394988 5.432445 7.283488 26 H 5.860313 4.301495 3.348636 3.635599 5.041608 27 H 6.515681 4.504393 3.269626 2.925931 5.020599 28 H 5.907209 3.860072 2.530533 2.419817 4.499249 29 H 8.191921 6.658152 5.518688 5.748216 7.522656 30 H 6.744415 5.764366 5.025126 5.660976 6.704053 31 H 8.446078 7.313507 6.400786 6.852421 8.240652 32 O 6.462281 6.343038 6.096550 7.078829 7.329302 33 H 6.601755 6.804728 6.727407 7.777123 7.766356 34 O 8.935019 8.464950 7.908119 8.668333 9.457792 35 H 9.501681 9.209806 8.737332 9.546893 10.203928 36 O 8.239033 8.067966 7.703969 8.625671 9.076031 16 17 18 19 20 16 C 0.000000 17 H 1.096843 0.000000 18 H 1.093365 1.781676 0.000000 19 H 1.096226 1.754870 1.782070 0.000000 20 H 2.777565 3.558249 2.443192 3.530292 0.000000 21 C 5.775492 6.226900 5.706529 6.621453 3.461283 22 C 6.668491 7.191198 6.370706 7.512558 4.053063 23 O 7.764410 8.370580 7.507302 8.517519 5.096518 24 H 8.287999 8.823451 8.118254 9.066570 5.729358 25 H 7.149307 7.552421 6.791812 8.074511 4.652300 26 H 5.253013 5.550614 5.182340 6.199788 3.215814 27 H 6.484595 6.873528 6.551754 7.300335 4.381902 28 H 5.752353 6.472529 5.808650 6.299956 3.507874 29 H 6.762913 7.503400 6.231994 7.440006 3.999171 30 H 4.962988 5.357283 4.371635 5.915482 2.731778 31 H 6.577804 7.046396 5.868292 7.453656 4.174345 32 O 3.848002 4.180843 2.880280 4.658305 2.907326 33 H 3.834868 4.034947 2.824712 4.549688 3.575553 34 O 6.415626 6.766349 5.435196 7.189845 4.856834 35 H 6.857701 7.144986 5.833795 7.579175 5.596404 36 O 5.494076 6.104420 4.426435 5.922509 4.376796 21 22 23 24 25 21 C 0.000000 22 C 1.533762 0.000000 23 O 2.455048 1.416918 0.000000 24 H 2.643223 1.954265 0.970658 0.000000 25 H 2.199515 1.100566 2.086427 2.366768 0.000000 26 H 1.095773 2.174322 3.376874 3.546293 2.423699 27 H 1.093276 2.213516 2.666839 2.463308 2.747741 28 H 2.183133 2.888661 2.983899 3.337505 3.941021 29 H 3.280939 2.172961 2.397483 3.359016 2.782306 30 H 3.002911 2.781673 4.118942 4.729299 2.742856 31 H 3.847439 2.848220 3.840528 4.547111 2.553348 32 O 5.249501 5.272800 6.523368 7.221615 5.336286 33 H 6.145757 6.235453 7.492863 8.184336 6.278353 34 O 6.078654 5.429698 6.492918 7.239300 5.175578 35 H 7.022694 6.399472 7.458022 8.202919 6.116520 36 O 6.788140 6.389085 7.310957 8.190462 6.572457 26 27 28 29 30 26 H 0.000000 27 H 1.773951 0.000000 28 H 3.045280 2.414437 0.000000 29 H 3.850763 4.120785 3.471456 0.000000 30 H 2.541575 4.040213 4.344537 3.074454 0.000000 31 H 3.745245 4.805985 5.082156 2.478367 1.787790 32 O 4.670191 6.287275 6.044466 4.910024 2.599229 33 H 5.510633 7.160687 6.891261 5.850233 3.540350 34 O 5.683195 7.121338 7.113279 4.671424 3.151729 35 H 6.580794 8.064173 8.040470 5.598536 4.060953 36 O 6.550017 7.879490 7.070521 5.095654 4.243511 31 32 33 34 35 31 H 0.000000 32 O 3.626516 0.000000 33 H 4.524035 0.972373 0.000000 34 O 2.724784 2.596186 3.025319 0.000000 35 H 3.672006 3.043189 3.182198 0.972391 0.000000 36 O 4.308272 2.614098 2.719635 2.616119 2.711329 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.358032 -1.179929 -0.133429 2 8 0 2.606486 0.152432 -0.551918 3 6 0 2.098075 1.107040 0.401522 4 6 0 1.178937 2.064489 -0.347338 5 8 0 0.128297 1.343335 -0.998063 6 6 0 -1.127080 1.652195 -0.432212 7 7 0 -1.904132 0.401498 -0.272759 8 6 0 -1.289528 -0.833265 -0.204156 9 6 0 -1.962333 -1.992186 -0.008551 10 6 0 -3.413973 -1.946904 0.124998 11 8 0 -4.150765 -2.904495 0.307994 12 7 0 -3.954377 -0.643139 0.028423 13 6 0 -3.285487 0.552726 -0.146105 14 8 0 -3.837790 1.645004 -0.145403 15 1 0 -4.960937 -0.570195 0.127450 16 6 0 -1.283284 -3.331346 0.057407 17 1 0 -1.489996 -3.825938 1.014337 18 1 0 -0.201391 -3.224779 -0.059196 19 1 0 -1.661235 -4.001698 -0.723292 20 1 0 -0.218355 -0.800258 -0.360191 21 6 0 -0.835587 2.365352 0.896161 22 6 0 0.490624 3.074380 0.594715 23 8 0 0.312891 4.264291 -0.153738 24 1 0 -0.218691 4.881909 0.373657 25 1 0 1.079490 3.258910 1.505995 26 1 0 -0.701903 1.626242 1.694010 27 1 0 -1.641405 3.043702 1.188992 28 1 0 -1.710001 2.286637 -1.102657 29 1 0 1.747258 2.600095 -1.113408 30 1 0 1.557816 0.576257 1.193204 31 1 0 2.943868 1.647730 0.836830 32 8 0 2.215991 -1.904582 0.783039 33 1 0 2.422764 -2.845514 0.914954 34 8 0 4.463736 -0.612359 0.917129 35 1 0 5.177755 -1.258728 1.051028 36 8 0 3.897637 -2.018477 -1.215110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3566983 0.2002561 0.1356065 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2008.7704858864 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.001087 0.002515 0.001403 Ang= -0.35 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83806469 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.004787256 -0.001475488 -0.002504691 2 8 -0.002024706 0.000218384 0.002610677 3 6 -0.000832288 -0.000134489 -0.001064380 4 6 0.003081823 0.002409788 0.000606217 5 8 -0.001955489 -0.000636975 -0.000267167 6 6 0.001894039 -0.004953398 0.000553848 7 7 -0.000785371 0.001420380 0.002378798 8 6 -0.001208047 0.000009542 0.000775178 9 6 -0.000959357 0.001141360 -0.001820995 10 6 0.001612208 0.000239860 0.003432452 11 8 -0.000317854 -0.000344352 -0.000382264 12 7 -0.001652919 -0.001304219 -0.001840696 13 6 0.003923412 0.001403005 -0.002529432 14 8 -0.001876604 0.000033048 -0.000025767 15 1 0.000069690 0.000246889 0.000021983 16 6 0.000480450 -0.001452983 0.000544227 17 1 -0.000032975 0.000242416 0.000055282 18 1 -0.000176382 0.000040833 -0.000100562 19 1 -0.000230415 0.000445912 -0.000061314 20 1 0.000780378 -0.000726332 -0.000834379 21 6 -0.000301700 0.001105799 0.000378341 22 6 -0.000184185 -0.001964911 -0.002718201 23 8 -0.000388277 0.001550338 0.002422703 24 1 -0.000225447 -0.000190068 -0.000527039 25 1 -0.000211655 0.000559641 0.000000983 26 1 0.000355119 -0.000346838 -0.000135338 27 1 -0.000355947 -0.000064082 -0.000178034 28 1 -0.000527497 0.000706994 0.000396564 29 1 -0.000509092 -0.000092686 -0.000399465 30 1 0.000179180 0.000420009 0.000287983 31 1 0.000970612 0.000309089 0.000415436 32 8 0.000229650 0.003108729 -0.000785605 33 1 -0.000920897 -0.000640252 0.001552830 34 8 0.000565088 -0.002863627 -0.000899184 35 1 -0.001004503 0.001341560 0.001623437 36 8 -0.002247295 0.000237123 -0.000982424 ------------------------------------------------------------------- Cartesian Forces: Max 0.004953398 RMS 0.001437926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002744825 RMS 0.000719714 Search for a local minimum. Step number 5 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.00D-03 DEPred=-8.73D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.4245D+00 1.2932D+00 Trust test= 1.15D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00487 0.00709 0.00839 0.00966 Eigenvalues --- 0.01307 0.01340 0.01386 0.01475 0.01497 Eigenvalues --- 0.01607 0.01669 0.01788 0.01982 0.02214 Eigenvalues --- 0.02341 0.02515 0.03179 0.03186 0.03199 Eigenvalues --- 0.03704 0.04491 0.05264 0.05392 0.05528 Eigenvalues --- 0.05698 0.05833 0.06033 0.06139 0.06775 Eigenvalues --- 0.07227 0.07236 0.07395 0.07692 0.08158 Eigenvalues --- 0.08953 0.11318 0.11775 0.13183 0.13529 Eigenvalues --- 0.13628 0.15394 0.15552 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16116 Eigenvalues --- 0.16778 0.17226 0.18351 0.20890 0.21147 Eigenvalues --- 0.21658 0.22033 0.22991 0.23795 0.24588 Eigenvalues --- 0.24973 0.24997 0.25020 0.25459 0.26659 Eigenvalues --- 0.29409 0.29789 0.30050 0.30653 0.32908 Eigenvalues --- 0.33118 0.34077 0.34108 0.34158 0.34240 Eigenvalues --- 0.34255 0.34278 0.34311 0.34373 0.34417 Eigenvalues --- 0.34579 0.36499 0.38565 0.38922 0.40924 Eigenvalues --- 0.41817 0.42461 0.42778 0.44223 0.44950 Eigenvalues --- 0.47230 0.47658 0.47881 0.48074 0.49550 Eigenvalues --- 0.51216 0.52752 0.54546 0.56833 0.76616 Eigenvalues --- 0.90368 0.91858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.12189859D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.95876 -0.95876 Iteration 1 RMS(Cart)= 0.07210655 RMS(Int)= 0.00196307 Iteration 2 RMS(Cart)= 0.00338431 RMS(Int)= 0.00019733 Iteration 3 RMS(Cart)= 0.00001271 RMS(Int)= 0.00019708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99695 0.00199 -0.00930 0.00614 -0.00316 2.99379 R2 3.08743 -0.00255 0.00948 -0.00678 0.00270 3.09013 R3 3.07532 -0.00159 0.00628 -0.00406 0.00223 3.07754 R4 2.78013 0.00245 0.00470 0.00108 0.00578 2.78591 R5 2.72462 0.00020 0.00110 0.00014 0.00124 2.72586 R6 2.87978 -0.00024 -0.00081 -0.00145 -0.00226 2.87752 R7 2.07041 -0.00027 -0.00037 -0.00051 -0.00087 2.06954 R8 2.06768 0.00062 -0.00203 0.00199 -0.00004 2.06764 R9 2.70393 0.00267 -0.00770 0.00725 -0.00056 2.70337 R10 2.91601 -0.00135 0.00777 -0.00450 0.00318 2.91920 R11 2.06727 0.00012 0.00078 0.00019 0.00097 2.06823 R12 2.66683 0.00189 -0.01326 0.00686 -0.00639 2.66044 R13 2.79876 -0.00109 0.01018 -0.00474 0.00544 2.80420 R14 2.90191 0.00029 -0.00615 0.00148 -0.00456 2.89734 R15 2.06301 0.00049 0.00258 0.00052 0.00309 2.06611 R16 2.60966 0.00124 -0.00482 0.00254 -0.00227 2.60739 R17 2.63686 -0.00156 0.00378 -0.00391 -0.00001 2.63685 R18 2.55919 0.00070 0.00079 0.00133 0.00201 2.56120 R19 2.04654 -0.00042 -0.00084 -0.00005 -0.00089 2.04565 R20 2.75611 0.00098 -0.00478 0.00341 -0.00150 2.75462 R21 2.84013 -0.00035 0.00129 -0.00110 0.00018 2.84031 R22 2.30928 0.00045 -0.00064 0.00049 -0.00015 2.30913 R23 2.67326 -0.00274 0.01205 -0.00733 0.00473 2.67798 R24 2.61026 0.00006 -0.00294 -0.00014 -0.00297 2.60729 R25 1.91627 -0.00017 0.00045 -0.00047 -0.00002 1.91625 R26 2.31297 -0.00055 0.00302 -0.00101 0.00201 2.31498 R27 2.07273 -0.00016 0.00019 -0.00060 -0.00040 2.07233 R28 2.06616 0.00011 -0.00192 0.00103 -0.00089 2.06527 R29 2.07157 -0.00008 0.00082 -0.00043 0.00039 2.07196 R30 2.89839 0.00033 -0.00184 0.00088 -0.00090 2.89750 R31 2.07071 0.00039 -0.00026 0.00099 0.00073 2.07145 R32 2.06599 -0.00031 -0.00115 -0.00053 -0.00168 2.06431 R33 2.67759 0.00236 -0.00960 0.00748 -0.00212 2.67546 R34 2.07977 0.00012 -0.00020 0.00035 0.00016 2.07992 R35 1.83428 -0.00049 0.00072 -0.00092 -0.00020 1.83407 R36 1.83752 -0.00106 0.00405 -0.00277 0.00128 1.83880 R37 1.83755 -0.00111 0.00418 -0.00288 0.00131 1.83886 A1 1.76134 -0.00009 0.00635 -0.00039 0.00597 1.76731 A2 1.77146 -0.00016 0.00526 -0.00092 0.00435 1.77581 A3 2.04727 -0.00077 0.01146 -0.00693 0.00454 2.05182 A4 1.84160 -0.00015 -0.00661 0.00128 -0.00542 1.83618 A5 1.99985 0.00068 -0.00774 0.00453 -0.00335 1.99650 A6 2.00890 0.00038 -0.00712 0.00215 -0.00510 2.00380 A7 2.15177 -0.00179 0.00590 -0.00720 -0.00130 2.15047 A8 1.87937 -0.00002 0.00179 0.00069 0.00245 1.88182 A9 1.90812 0.00028 0.00624 -0.00019 0.00603 1.91414 A10 1.89409 0.00046 -0.01454 0.00936 -0.00518 1.88890 A11 1.94126 -0.00009 0.00305 -0.00282 0.00019 1.94145 A12 1.92972 -0.00045 -0.00057 -0.00314 -0.00374 1.92598 A13 1.91038 -0.00016 0.00367 -0.00346 0.00023 1.91061 A14 1.92804 0.00052 -0.00342 0.00191 -0.00134 1.92671 A15 1.96083 -0.00017 0.00271 -0.00003 0.00286 1.96369 A16 1.91600 -0.00040 0.00366 -0.00419 -0.00064 1.91537 A17 1.85455 -0.00020 0.00324 -0.00042 0.00241 1.85696 A18 1.88573 -0.00012 0.00830 -0.00364 0.00477 1.89050 A19 1.91646 0.00038 -0.01441 0.00642 -0.00793 1.90854 A20 1.93963 -0.00020 0.00110 -0.00052 -0.00025 1.93938 A21 1.90189 0.00055 0.00084 -0.00013 0.00082 1.90270 A22 1.85421 -0.00074 0.00188 -0.00256 -0.00095 1.85326 A23 1.93471 -0.00020 0.00225 -0.00420 -0.00192 1.93279 A24 1.98083 0.00079 -0.01242 0.00779 -0.00456 1.97627 A25 1.85119 -0.00024 0.00195 0.00229 0.00421 1.85540 A26 1.94197 -0.00014 0.00558 -0.00336 0.00228 1.94425 A27 2.12576 0.00265 0.00012 0.00753 0.00743 2.13319 A28 2.02378 -0.00172 -0.00402 -0.00398 -0.00820 2.01558 A29 2.13291 -0.00093 0.00332 -0.00327 0.00015 2.13306 A30 2.15463 -0.00027 -0.00150 -0.00032 -0.00185 2.15278 A31 1.98864 0.00111 0.00077 0.00396 0.00472 1.99336 A32 2.13919 -0.00084 0.00092 -0.00345 -0.00254 2.13665 A33 2.07274 -0.00024 0.00179 -0.00056 0.00107 2.07381 A34 2.14645 0.00104 -0.00605 0.00461 -0.00137 2.14508 A35 2.06388 -0.00080 0.00427 -0.00413 0.00022 2.06410 A36 2.20122 -0.00047 0.00145 -0.00098 0.00042 2.20164 A37 1.98514 0.00021 0.00041 0.00023 0.00052 1.98566 A38 2.09682 0.00027 -0.00186 0.00085 -0.00106 2.09576 A39 2.24151 -0.00006 -0.00340 -0.00099 -0.00425 2.23726 A40 2.02508 0.00021 -0.00732 0.00341 -0.00408 2.02100 A41 2.01611 -0.00014 0.01037 -0.00240 0.00778 2.02388 A42 1.97907 0.00128 -0.00073 0.00397 0.00227 1.98134 A43 2.14537 -0.00093 -0.00607 0.00094 -0.00658 2.13879 A44 2.15798 -0.00030 0.00610 -0.00050 0.00413 2.16211 A45 1.93363 0.00003 -0.00236 0.00154 -0.00082 1.93281 A46 1.93430 0.00001 -0.00179 -0.00016 -0.00195 1.93235 A47 1.93675 0.00013 0.00218 0.00039 0.00257 1.93932 A48 1.90020 -0.00006 0.00077 -0.00043 0.00033 1.90053 A49 1.85522 0.00020 0.00022 0.00209 0.00231 1.85754 A50 1.90161 -0.00031 0.00111 -0.00345 -0.00234 1.89927 A51 1.78115 0.00066 -0.00099 0.00121 -0.00001 1.78114 A52 1.91746 -0.00006 -0.00737 0.00146 -0.00595 1.91150 A53 1.96053 -0.00048 0.00551 -0.00366 0.00195 1.96248 A54 1.92775 0.00006 -0.00682 0.00383 -0.00301 1.92475 A55 1.98574 -0.00022 0.00569 -0.00097 0.00479 1.99052 A56 1.88958 0.00006 0.00315 -0.00153 0.00162 1.89120 A57 1.77536 0.00057 -0.00074 0.00311 0.00203 1.77740 A58 1.85780 -0.00003 0.00084 -0.00043 0.00046 1.85826 A59 1.95688 -0.00042 0.00015 -0.00281 -0.00252 1.95436 A60 1.96446 -0.00020 0.00139 0.00092 0.00241 1.96686 A61 1.95781 0.00026 -0.00288 0.00270 -0.00009 1.95772 A62 1.94302 -0.00015 0.00127 -0.00319 -0.00199 1.94102 A63 1.89235 -0.00062 0.00499 -0.00426 0.00073 1.89307 A64 1.93548 0.00048 -0.01937 0.00451 -0.01486 1.92062 A65 1.93475 0.00062 -0.01902 0.00558 -0.01344 1.92131 D1 1.02267 -0.00005 0.03593 -0.00002 0.03589 1.05856 D2 -0.87096 0.00018 0.03975 -0.00101 0.03874 -0.83221 D3 -3.07548 0.00029 0.03767 0.00131 0.03899 -3.03649 D4 2.86307 -0.00103 -0.09163 -0.02130 -0.11293 2.75013 D5 -1.58193 -0.00127 -0.08561 -0.02207 -0.10775 -1.68968 D6 0.64639 -0.00041 -0.10595 -0.01505 -0.12093 0.52546 D7 -2.83053 0.00138 0.10529 0.02939 0.13469 -2.69584 D8 1.62189 0.00157 0.09851 0.02976 0.12834 1.75023 D9 -0.60097 0.00053 0.11935 0.02127 0.14053 -0.46044 D10 -2.91813 -0.00008 0.08268 -0.00317 0.07950 -2.83862 D11 -0.80692 -0.00004 0.09101 -0.00628 0.08476 -0.72216 D12 1.27572 0.00021 0.09053 -0.00504 0.08546 1.36118 D13 1.00075 0.00008 0.00071 0.00970 0.01057 1.01132 D14 3.06826 0.00007 0.00426 0.01043 0.01456 3.08282 D15 -1.07708 0.00015 -0.00971 0.01563 0.00591 -1.07117 D16 -1.08956 -0.00020 -0.00980 0.01116 0.00151 -1.08805 D17 0.97796 -0.00021 -0.00625 0.01189 0.00550 0.98346 D18 3.11580 -0.00013 -0.02022 0.01709 -0.00315 3.11265 D19 3.06733 0.00037 -0.01614 0.01966 0.00367 3.07099 D20 -1.14834 0.00037 -0.01259 0.02039 0.00766 -1.14069 D21 0.98950 0.00045 -0.02656 0.02559 -0.00099 0.98850 D22 1.98404 -0.00001 0.04442 0.00603 0.05045 2.03449 D23 -0.14725 0.00002 0.04108 0.00523 0.04624 -0.10100 D24 -2.20303 -0.00026 0.05201 -0.00021 0.05183 -2.15120 D25 -1.63407 -0.00055 -0.02881 -0.00591 -0.03471 -1.66878 D26 2.58939 -0.00056 -0.03036 -0.00815 -0.03848 2.55091 D27 0.46082 -0.00011 -0.03257 -0.00222 -0.03482 0.42600 D28 0.47625 -0.00013 -0.02932 -0.00385 -0.03309 0.44316 D29 -1.58347 -0.00015 -0.03087 -0.00609 -0.03687 -1.62034 D30 2.57114 0.00031 -0.03308 -0.00017 -0.03320 2.53794 D31 2.51154 -0.00019 -0.02502 -0.00511 -0.03019 2.48135 D32 0.45181 -0.00021 -0.02657 -0.00735 -0.03396 0.41785 D33 -1.67676 0.00025 -0.02878 -0.00143 -0.03029 -1.70706 D34 -2.39041 -0.00064 -0.02315 -0.01160 -0.03477 -2.42518 D35 -0.25017 0.00018 -0.03646 -0.00386 -0.04034 -0.29051 D36 1.86186 -0.00056 -0.02729 -0.01190 -0.03927 1.82259 D37 0.39147 -0.00022 -0.07637 -0.00948 -0.08594 0.30553 D38 -2.79063 -0.00018 -0.09854 -0.00180 -0.10042 -2.89105 D39 -1.67070 -0.00016 -0.07152 -0.01102 -0.08247 -1.75316 D40 1.43039 -0.00012 -0.09369 -0.00335 -0.09695 1.33344 D41 2.47512 -0.00031 -0.07220 -0.01322 -0.08543 2.38969 D42 -0.70698 -0.00027 -0.09437 -0.00555 -0.09991 -0.80689 D43 0.54027 -0.00027 0.01719 0.00072 0.01783 0.55810 D44 -1.50518 -0.00066 0.02873 -0.00491 0.02378 -1.48140 D45 2.67361 -0.00037 0.02616 -0.00156 0.02456 2.69817 D46 2.62980 0.00038 0.01220 0.00339 0.01556 2.64536 D47 0.58435 -0.00001 0.02374 -0.00224 0.02151 0.60586 D48 -1.52004 0.00028 0.02116 0.00112 0.02229 -1.49776 D49 -1.56708 0.00051 0.01015 0.00934 0.01946 -1.54762 D50 2.67066 0.00013 0.02169 0.00371 0.02542 2.69607 D51 0.56626 0.00041 0.01912 0.00706 0.02619 0.59245 D52 3.09681 0.00036 -0.02229 0.03079 0.00827 3.10508 D53 -0.08476 0.00051 -0.01742 0.03599 0.01844 -0.06633 D54 -0.00174 0.00033 0.00134 0.02263 0.02390 0.02216 D55 3.09987 0.00047 0.00622 0.02783 0.03407 3.13394 D56 -3.11857 -0.00064 0.01836 -0.04990 -0.03163 3.13299 D57 -0.01759 0.00077 -0.01287 0.06731 0.05416 0.03657 D58 -0.01766 -0.00051 -0.00394 -0.04192 -0.04593 -0.06359 D59 3.08332 0.00090 -0.03518 0.07529 0.03986 3.12318 D60 0.01082 -0.00007 0.00024 0.00112 0.00137 0.01219 D61 3.13600 -0.00012 0.00124 -0.00518 -0.00392 3.13208 D62 -3.08742 -0.00027 -0.00503 -0.00469 -0.00978 -3.09720 D63 0.03776 -0.00032 -0.00403 -0.01099 -0.01507 0.02269 D64 -3.13749 -0.00025 0.00842 -0.03007 -0.02167 3.12402 D65 0.00035 0.00003 0.00097 -0.00160 -0.00058 -0.00023 D66 0.01974 -0.00022 0.00757 -0.02416 -0.01662 0.00312 D67 -3.12561 0.00006 0.00012 0.00432 0.00447 -3.12114 D68 2.12439 -0.00006 0.02542 0.00455 0.02997 2.15436 D69 0.01304 -0.00001 0.02725 0.00417 0.03140 0.04444 D70 -2.10219 0.00029 0.02558 0.00837 0.03395 -2.06825 D71 -1.03354 -0.00011 0.02639 -0.00169 0.02472 -1.00882 D72 3.13830 -0.00006 0.02822 -0.00207 0.02615 -3.11874 D73 1.02306 0.00025 0.02655 0.00214 0.02870 1.05176 D74 -0.02315 -0.00028 -0.00425 -0.02343 -0.02767 -0.05082 D75 -3.12949 -0.00025 0.01259 -0.02398 -0.01159 -3.14108 D76 3.11494 -0.00001 -0.01122 0.00316 -0.00799 3.10695 D77 0.00860 0.00001 0.00562 0.00261 0.00810 0.01669 D78 0.03140 0.00053 0.00561 0.04442 0.05000 0.08140 D79 -3.06924 -0.00088 0.03717 -0.07380 -0.03683 -3.10607 D80 3.13789 0.00051 -0.01130 0.04506 0.03368 -3.11161 D81 0.03726 -0.00090 0.02026 -0.07315 -0.05314 -0.01589 D82 -0.60097 -0.00031 0.00956 0.00015 0.00982 -0.59115 D83 1.38050 -0.00011 0.01069 0.00171 0.01245 1.39294 D84 -2.69520 -0.00026 0.01119 0.00034 0.01163 -2.68357 D85 1.43706 0.00000 -0.00243 0.00409 0.00170 1.43876 D86 -2.86466 0.00020 -0.00130 0.00566 0.00433 -2.86033 D87 -0.65717 0.00004 -0.00080 0.00429 0.00352 -0.65365 D88 -2.71696 -0.00004 0.00064 0.00428 0.00497 -2.71199 D89 -0.73550 0.00016 0.00177 0.00585 0.00760 -0.72790 D90 1.47199 0.00000 0.00227 0.00448 0.00678 1.47878 D91 3.01762 0.00033 -0.02585 0.00077 -0.02524 2.99238 D92 1.08718 -0.00023 -0.02610 -0.00309 -0.02904 1.05814 D93 -1.12823 -0.00030 -0.02437 -0.00487 -0.02922 -1.15745 Item Value Threshold Converged? Maximum Force 0.002745 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.282934 0.001800 NO RMS Displacement 0.072092 0.001200 NO Predicted change in Energy=-6.674695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.179880 0.119742 -0.013898 2 8 0 0.184412 0.290057 1.561161 3 6 0 1.392907 0.337396 2.347287 4 6 0 1.015699 0.070958 3.798286 5 8 0 0.360415 -1.194994 3.918586 6 6 0 1.111140 -2.081165 4.714285 7 7 0 1.073206 -3.431976 4.101190 8 6 0 0.704369 -3.633332 2.786968 9 6 0 0.701082 -4.851247 2.192340 10 6 0 1.091232 -6.016852 2.975910 11 8 0 1.119611 -7.173303 2.582274 12 7 0 1.438982 -5.713971 4.315903 13 6 0 1.501024 -4.476090 4.922063 14 8 0 1.847776 -4.301254 6.083918 15 1 0 1.716053 -6.503269 4.889063 16 6 0 0.285942 -5.060927 0.763078 17 1 0 1.086681 -5.547739 0.193494 18 1 0 0.042525 -4.107576 0.287381 19 1 0 -0.586649 -5.721630 0.698093 20 1 0 0.387085 -2.735369 2.272360 21 6 0 2.524511 -1.492154 4.792875 22 6 0 2.247466 0.014536 4.728817 23 8 0 1.834722 0.547423 5.973867 24 1 0 2.543587 0.402013 6.620654 25 1 0 3.100059 0.576502 4.318075 26 1 0 3.102849 -1.809670 3.917501 27 1 0 3.058837 -1.808715 5.691538 28 1 0 0.665314 -2.182191 5.707470 29 1 0 0.330222 0.847968 4.150739 30 1 0 2.102432 -0.410676 1.978073 31 1 0 1.829038 1.335603 2.244651 32 8 0 0.921250 -1.328206 -0.180607 33 1 0 0.684553 -1.727568 -1.035775 34 8 0 1.288452 1.222221 -0.469783 35 1 0 1.113795 1.514477 -1.381361 36 8 0 -1.116920 0.223157 -0.707438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.584247 0.000000 3 C 2.663457 1.442462 0.000000 4 C 3.903040 2.396617 1.522719 0.000000 5 O 4.150368 2.791739 2.425539 1.430561 0.000000 6 C 5.297826 4.052618 3.395808 2.340897 1.407844 7 N 5.508782 4.592955 4.169718 3.516476 2.354889 8 C 4.712272 4.143180 4.053897 3.852461 2.710047 9 C 5.463503 5.205607 5.236854 5.187114 4.057606 10 C 6.886748 6.526939 6.392389 6.143569 4.967197 11 O 7.798186 7.590719 7.519343 7.346347 6.172705 12 N 7.373244 6.723906 6.363696 5.823445 4.662867 13 C 6.872467 5.978736 5.459928 4.708934 3.615736 14 O 7.714302 6.655994 5.973809 5.003270 4.068139 15 H 8.382310 7.718169 7.304776 6.700803 5.563934 16 C 5.239682 5.411125 5.733845 6.006769 4.990813 17 H 5.743312 6.063371 6.274346 6.676026 5.774960 18 H 4.240265 4.580592 5.081783 5.543796 4.665816 19 H 5.934317 6.122075 6.584093 6.762603 5.635507 20 H 3.663546 3.114496 3.234065 3.255622 2.254667 21 C 5.585747 4.369933 3.257097 2.389360 2.352870 22 C 5.174875 3.790270 2.550724 1.544772 2.383359 23 O 6.226937 4.718234 3.659425 2.372966 3.071445 24 H 7.048693 5.583611 4.426049 3.226422 3.823329 25 H 5.244241 4.022887 2.618309 2.206878 3.286858 26 H 5.265195 4.298659 3.162178 2.811969 2.810475 27 H 6.675279 5.452264 4.308728 3.360355 3.286563 28 H 6.186162 4.851305 4.262457 2.973960 2.065824 29 H 4.230499 2.653006 2.154628 1.094462 2.056332 30 H 2.818776 2.084141 1.095152 2.173968 2.723118 31 H 3.049441 2.065217 1.094149 2.162089 3.370880 32 O 1.635229 2.489068 3.063811 4.218788 4.139525 33 H 2.170595 3.326414 4.026283 5.168414 4.993435 34 O 1.628565 2.492503 2.954608 4.429020 5.095289 35 H 2.165049 3.319848 3.919979 5.377928 5.999854 36 O 1.474239 2.616196 3.955202 4.987261 5.059029 6 7 8 9 10 6 C 0.000000 7 N 1.483919 0.000000 8 C 2.507835 1.379769 0.000000 9 C 3.768516 2.407595 1.355327 0.000000 10 C 4.302555 2.819249 2.422092 1.457681 0.000000 11 O 5.520454 4.038167 3.570115 2.391477 1.221939 12 N 3.669260 2.321077 2.684466 2.407968 1.417127 13 C 2.435333 1.395362 2.429718 2.869153 2.515828 14 O 2.710595 2.299307 3.552939 4.094115 3.629787 15 H 4.466707 3.235249 3.698492 3.321394 2.070545 16 C 5.017168 3.796875 2.511820 1.503029 2.541438 17 H 5.696955 4.443729 3.246110 2.151551 2.821689 18 H 4.984552 4.007977 2.628856 2.148397 3.460247 19 H 5.680253 4.424783 3.223525 2.156059 2.844448 20 H 2.629683 2.073799 1.082510 2.140546 3.429130 21 C 1.533208 2.519449 3.452712 4.622897 5.082179 22 C 2.383991 3.694760 4.411220 5.700953 6.386486 23 O 3.003263 4.463456 5.377056 6.688103 7.254670 24 H 3.442720 4.817592 5.862071 7.113475 7.522986 25 H 3.343048 4.497006 5.079991 6.303514 7.022044 26 H 2.162286 2.604816 3.218159 4.242151 4.757476 27 H 2.196082 3.017767 4.160442 5.201961 5.380941 28 H 1.093336 2.075687 3.261390 4.413761 4.727310 29 H 3.083381 4.344238 4.699139 6.037708 7.006077 30 H 3.355600 3.833430 3.604775 4.661369 5.783374 31 H 4.276538 5.171830 5.123407 6.289049 7.425476 32 O 4.956105 4.773125 3.763927 4.253371 5.654723 33 H 5.776695 5.426276 4.271498 4.492033 5.887016 34 O 6.149664 6.526996 5.875711 6.657245 8.019718 35 H 7.077114 7.384267 6.636454 7.311915 8.700990 36 O 6.298352 6.424916 5.513663 6.120737 7.575005 11 12 13 14 15 11 O 0.000000 12 N 2.288474 0.000000 13 C 3.590967 1.379721 0.000000 14 O 4.586981 2.299731 1.225036 0.000000 15 H 2.475068 1.014037 2.038819 2.508765 0.000000 16 C 2.909745 3.791903 4.372140 5.597121 4.598839 17 H 2.889605 4.140774 4.866156 6.068780 4.832962 18 H 3.978107 4.556269 4.872709 6.074231 5.451194 19 H 2.927254 4.146298 4.873568 6.078733 4.845371 20 H 4.508648 3.762263 3.360341 4.371909 4.776019 21 C 6.255873 4.385159 3.157228 3.164776 5.076823 22 C 7.585825 5.799995 4.556341 4.541156 6.541396 23 O 8.463090 6.489262 5.143280 4.849944 7.134644 24 H 8.701818 6.628521 5.269539 4.784659 7.167018 25 H 8.185026 6.506092 5.333891 5.336564 7.236343 26 H 5.872361 4.262716 3.268758 3.532218 4.989690 27 H 6.496686 4.446047 3.183358 2.798819 4.948321 28 H 5.906305 3.874081 2.564615 2.455679 4.521677 29 H 8.211213 6.657002 5.505571 5.705668 7.517070 30 H 6.860330 5.833571 5.055330 5.662103 6.763345 31 H 8.545102 7.357902 6.407176 6.820153 8.273669 32 O 6.468232 6.302506 6.023500 6.995838 7.287973 33 H 6.552525 6.715730 6.611870 7.659437 7.679519 34 O 8.934674 8.428298 7.847798 8.589099 9.411869 35 H 9.549238 9.209507 8.704595 9.491672 10.196331 36 O 8.398327 8.186335 7.786388 8.682294 9.197356 16 17 18 19 20 16 C 0.000000 17 H 1.096629 0.000000 18 H 1.092894 1.781332 0.000000 19 H 1.096433 1.756385 1.780369 0.000000 20 H 2.774236 3.566588 2.437584 3.513436 0.000000 21 C 5.829802 6.298367 5.770629 6.658454 3.530887 22 C 6.733126 7.270178 6.448250 7.561914 4.130033 23 O 7.810546 8.433462 7.564199 8.543878 5.154951 24 H 8.321771 8.878655 8.167133 9.076018 5.779388 25 H 7.234491 7.653246 6.894605 8.146320 4.744856 26 H 5.334418 5.648568 5.274819 6.267408 3.307382 27 H 6.523462 6.935287 6.602107 7.316760 4.437085 28 H 5.733939 6.473670 5.785529 6.260104 3.490472 29 H 6.811259 7.558908 6.290129 7.478037 4.046214 30 H 5.138159 5.532259 4.557271 6.088984 2.904000 31 H 6.744761 7.220716 6.053985 7.617869 4.318890 32 O 3.902226 4.239314 2.952299 4.727372 2.877932 33 H 3.808680 4.033176 2.797745 4.535943 3.471010 34 O 6.480966 6.805366 5.525610 7.286769 4.898401 35 H 6.965622 7.235730 5.961526 7.718606 5.651457 36 O 5.661447 6.242657 4.592301 6.131655 4.460281 21 22 23 24 25 21 C 0.000000 22 C 1.533288 0.000000 23 O 2.455693 1.415795 0.000000 24 H 2.632302 1.953683 0.970551 0.000000 25 H 2.199097 1.100649 2.084123 2.375286 0.000000 26 H 1.096162 2.172013 3.375304 3.537139 2.419563 27 H 1.092388 2.215717 2.670122 2.452765 2.752700 28 H 2.183861 2.878642 2.981489 3.322638 3.933038 29 H 3.271607 2.169011 2.382780 3.346392 2.788134 30 H 3.044808 2.787191 4.117765 4.733777 2.728624 31 H 3.869540 2.844535 3.811602 4.531178 2.547708 32 O 5.228082 5.259681 6.498458 7.202971 5.349136 33 H 6.116700 6.221587 7.458790 8.161620 6.309288 34 O 6.049069 5.422513 6.501875 7.247235 5.159695 35 H 7.010786 6.392910 7.453475 8.204519 6.108077 36 O 6.815845 6.396521 7.311441 8.193427 6.569896 26 27 28 29 30 26 H 0.000000 27 H 1.774584 0.000000 28 H 3.047021 2.422539 0.000000 29 H 3.847714 4.108207 3.423092 0.000000 30 H 2.592180 4.081550 4.371725 3.073336 0.000000 31 H 3.783354 4.824953 5.071513 2.473340 1.787540 32 O 4.667512 6.267556 5.955187 4.883196 2.626204 33 H 5.512698 7.134463 6.758581 5.801626 3.581601 34 O 5.633175 7.091031 7.080733 4.733656 3.053017 35 H 6.563857 8.053117 8.007372 5.626930 3.996174 36 O 6.582468 7.906475 7.079061 5.107494 4.240040 31 32 33 34 35 31 H 0.000000 32 O 3.715082 0.000000 33 H 4.631853 0.973051 0.000000 34 O 2.770062 2.592901 3.063707 0.000000 35 H 3.700207 3.091880 3.288546 0.973084 0.000000 36 O 4.316368 2.615036 2.675526 2.615420 2.664163 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.370064 -1.202025 -0.101659 2 8 0 2.681750 0.154417 -0.544521 3 6 0 2.155932 1.116450 0.392871 4 6 0 1.213717 2.040439 -0.366832 5 8 0 0.168279 1.286049 -0.986880 6 6 0 -1.089873 1.634772 -0.460127 7 7 0 -1.896831 0.402613 -0.279515 8 6 0 -1.326706 -0.853678 -0.258220 9 6 0 -2.036056 -1.990349 -0.053988 10 6 0 -3.477599 -1.893837 0.139594 11 8 0 -4.245282 -2.828046 0.315808 12 7 0 -3.973373 -0.567286 0.087454 13 6 0 -3.260664 0.604312 -0.064313 14 8 0 -3.769941 1.718470 -0.063197 15 1 0 -4.973583 -0.464540 0.218964 16 6 0 -1.406459 -3.355125 -0.044588 17 1 0 -1.615060 -3.872573 0.899515 18 1 0 -0.324007 -3.282426 -0.176615 19 1 0 -1.818419 -3.985649 -0.841390 20 1 0 -0.261048 -0.860854 -0.448352 21 6 0 -0.812861 2.374333 0.854042 22 6 0 0.521625 3.068030 0.555873 23 8 0 0.364176 4.250342 -0.206901 24 1 0 -0.187721 4.869842 0.296684 25 1 0 1.104064 3.258551 1.470146 26 1 0 -0.690120 1.646944 1.664850 27 1 0 -1.619653 3.059036 1.125302 28 1 0 -1.643017 2.263734 -1.162851 29 1 0 1.766324 2.569952 -1.149192 30 1 0 1.633480 0.595240 1.202033 31 1 0 2.994426 1.684653 0.806676 32 8 0 2.148694 -1.931445 0.704675 33 1 0 2.293772 -2.893269 0.730670 34 8 0 4.398557 -0.690446 1.052774 35 1 0 5.146825 -1.307592 1.130986 36 8 0 3.984750 -2.030597 -1.154755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578464 0.1981479 0.1346962 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2006.3046293276 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999972 0.000319 0.001976 0.007254 Ang= 0.86 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83856059 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003919188 -0.002292832 -0.006034860 2 8 -0.002085726 0.000090195 0.004196066 3 6 -0.001033307 0.000412870 -0.001006534 4 6 0.003427036 0.003046463 0.001282203 5 8 -0.003084897 -0.000516241 -0.001466092 6 6 0.001797724 -0.006126086 0.001405744 7 7 0.002811913 0.002364490 0.001568110 8 6 -0.000638730 -0.000685223 -0.000091821 9 6 -0.000788041 0.001588321 -0.001398445 10 6 -0.000026448 0.000188149 0.004542217 11 8 0.000486338 -0.000302010 -0.000477720 12 7 0.001364676 -0.001500416 -0.004827230 13 6 -0.007642790 0.001001122 0.002904928 14 8 0.002491081 -0.000414822 -0.002201656 15 1 0.000345101 0.000653253 0.000409924 16 6 0.000878229 -0.001534593 0.000760305 17 1 -0.000175312 0.000216769 -0.000097411 18 1 -0.000298147 0.000413149 -0.000392509 19 1 -0.000038637 0.000317597 0.000025199 20 1 0.000587581 -0.000052059 -0.000443153 21 6 0.000252384 0.001598627 -0.000343904 22 6 0.000090387 -0.001948197 -0.003557039 23 8 -0.001055731 0.001526502 0.003188290 24 1 -0.000043931 -0.000069577 -0.000531129 25 1 -0.000079545 0.000383950 -0.000001851 26 1 0.000463931 -0.000290620 0.000106447 27 1 -0.000195463 0.000060176 0.000076472 28 1 0.000051578 0.000315371 -0.000017493 29 1 -0.000736354 -0.000388279 -0.000673265 30 1 0.000091590 -0.000056503 0.000277993 31 1 0.001206277 0.000141699 0.000230841 32 8 -0.001262328 0.003657352 -0.001029084 33 1 -0.000090732 -0.000082540 0.001815414 34 8 -0.001135243 -0.002652512 -0.001317090 35 1 -0.000186997 0.000805648 0.002029931 36 8 0.000333343 0.000130809 0.001088204 ------------------------------------------------------------------- Cartesian Forces: Max 0.007642790 RMS 0.001890045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003858778 RMS 0.000835540 Search for a local minimum. Step number 6 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.96D-04 DEPred=-6.67D-04 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 2.1749D+00 1.4252D+00 Trust test= 7.43D-01 RLast= 4.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00308 0.00488 0.00704 0.00841 0.00962 Eigenvalues --- 0.01315 0.01339 0.01384 0.01477 0.01501 Eigenvalues --- 0.01627 0.01670 0.01786 0.01878 0.02213 Eigenvalues --- 0.02497 0.03169 0.03178 0.03187 0.03697 Eigenvalues --- 0.04236 0.04526 0.05256 0.05364 0.05500 Eigenvalues --- 0.05697 0.05834 0.06025 0.06142 0.06776 Eigenvalues --- 0.07197 0.07246 0.07373 0.07670 0.08133 Eigenvalues --- 0.08958 0.11315 0.11823 0.13079 0.13513 Eigenvalues --- 0.13672 0.15268 0.15458 0.15966 0.15991 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16103 Eigenvalues --- 0.16795 0.17333 0.18482 0.20904 0.21081 Eigenvalues --- 0.21639 0.22070 0.23007 0.23616 0.24435 Eigenvalues --- 0.24973 0.24994 0.25015 0.25455 0.26912 Eigenvalues --- 0.29430 0.29589 0.30053 0.30749 0.32877 Eigenvalues --- 0.33027 0.34078 0.34109 0.34157 0.34240 Eigenvalues --- 0.34245 0.34276 0.34306 0.34369 0.34446 Eigenvalues --- 0.34585 0.36500 0.37952 0.38818 0.41070 Eigenvalues --- 0.41702 0.42458 0.42783 0.44125 0.44950 Eigenvalues --- 0.46639 0.47546 0.47813 0.48078 0.48788 Eigenvalues --- 0.51216 0.52599 0.53300 0.56117 0.76951 Eigenvalues --- 0.90311 0.91846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.44293640D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89423 0.58599 -0.48022 Iteration 1 RMS(Cart)= 0.02932777 RMS(Int)= 0.00037804 Iteration 2 RMS(Cart)= 0.00056384 RMS(Int)= 0.00007530 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00007530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99379 0.00347 -0.00432 0.01031 0.00599 2.99978 R2 3.09013 -0.00386 0.00446 -0.00971 -0.00525 3.08489 R3 3.07754 -0.00235 0.00291 -0.00582 -0.00291 3.07464 R4 2.78591 -0.00080 0.00174 -0.00064 0.00110 2.78701 R5 2.72586 0.00003 0.00042 -0.00098 -0.00056 2.72530 R6 2.87752 -0.00027 -0.00017 -0.00156 -0.00173 2.87580 R7 2.06954 0.00000 -0.00009 -0.00025 -0.00034 2.06920 R8 2.06764 0.00059 -0.00101 0.00214 0.00112 2.06877 R9 2.70337 0.00269 -0.00380 0.00874 0.00487 2.70824 R10 2.91920 -0.00117 0.00355 -0.00613 -0.00263 2.91657 R11 2.06823 -0.00003 0.00029 0.00005 0.00034 2.06857 R12 2.66044 0.00272 -0.00596 0.01071 0.00475 2.66519 R13 2.80420 -0.00215 0.00453 -0.00699 -0.00247 2.80173 R14 2.89734 0.00107 -0.00260 0.00362 0.00110 2.89845 R15 2.06611 -0.00007 0.00096 -0.00025 0.00071 2.06682 R16 2.60739 0.00119 -0.00217 0.00330 0.00114 2.60853 R17 2.63685 -0.00138 0.00189 -0.00362 -0.00175 2.63510 R18 2.56120 0.00004 0.00018 0.00012 0.00034 2.56153 R19 2.04565 -0.00000 -0.00033 -0.00015 -0.00048 2.04517 R20 2.75462 0.00096 -0.00224 0.00426 0.00205 2.75667 R21 2.84031 -0.00030 0.00062 -0.00146 -0.00083 2.83948 R22 2.30913 0.00045 -0.00030 0.00082 0.00051 2.30964 R23 2.67798 -0.00353 0.00554 -0.01005 -0.00454 2.67345 R24 2.60729 0.00047 -0.00116 0.00143 0.00023 2.60753 R25 1.91625 -0.00018 0.00023 -0.00046 -0.00023 1.91602 R26 2.31498 -0.00144 0.00130 -0.00146 -0.00016 2.31483 R27 2.07233 -0.00017 0.00014 -0.00073 -0.00059 2.07174 R28 2.06527 0.00060 -0.00087 0.00208 0.00121 2.06648 R29 2.07196 -0.00016 0.00037 -0.00066 -0.00029 2.07167 R30 2.89750 0.00040 -0.00083 0.00091 0.00012 2.89762 R31 2.07145 0.00024 -0.00021 0.00065 0.00045 2.07189 R32 2.06431 -0.00005 -0.00040 -0.00006 -0.00046 2.06386 R33 2.67546 0.00321 -0.00458 0.00962 0.00503 2.68050 R34 2.07992 0.00014 -0.00011 0.00020 0.00009 2.08001 R35 1.83407 -0.00038 0.00038 -0.00080 -0.00042 1.83366 R36 1.83880 -0.00154 0.00189 -0.00318 -0.00129 1.83751 R37 1.83886 -0.00163 0.00196 -0.00339 -0.00144 1.83743 A1 1.76731 -0.00014 0.00255 0.00090 0.00346 1.77077 A2 1.77581 0.00025 0.00217 0.00154 0.00372 1.77953 A3 2.05182 -0.00134 0.00526 -0.01068 -0.00541 2.04641 A4 1.83618 -0.00016 -0.00274 0.00083 -0.00198 1.83420 A5 1.99650 0.00081 -0.00352 0.00499 0.00136 1.99786 A6 2.00380 0.00053 -0.00303 0.00270 -0.00043 2.00337 A7 2.15047 -0.00157 0.00309 -0.00856 -0.00547 2.14500 A8 1.88182 -0.00048 0.00064 -0.00086 -0.00025 1.88157 A9 1.91414 0.00029 0.00249 -0.00213 0.00033 1.91448 A10 1.88890 0.00070 -0.00673 0.01223 0.00549 1.89439 A11 1.94145 -0.00027 0.00151 -0.00458 -0.00309 1.93836 A12 1.92598 0.00002 0.00011 -0.00012 -0.00003 1.92595 A13 1.91061 -0.00022 0.00181 -0.00400 -0.00218 1.90843 A14 1.92671 -0.00004 -0.00157 -0.00198 -0.00343 1.92327 A15 1.96369 -0.00009 0.00105 0.00059 0.00177 1.96546 A16 1.91537 -0.00019 0.00190 -0.00330 -0.00148 1.91388 A17 1.85696 0.00015 0.00137 -0.00097 0.00011 1.85707 A18 1.89050 -0.00026 0.00365 -0.00474 -0.00102 1.88948 A19 1.90854 0.00042 -0.00638 0.01038 0.00405 1.91258 A20 1.93938 -0.00052 0.00058 -0.00007 -0.00006 1.93932 A21 1.90270 -0.00054 0.00034 -0.00219 -0.00178 1.90092 A22 1.85326 -0.00075 0.00104 -0.00311 -0.00225 1.85101 A23 1.93279 0.00015 0.00133 -0.00473 -0.00339 1.92940 A24 1.97627 0.00176 -0.00574 0.01243 0.00674 1.98300 A25 1.85540 -0.00031 0.00053 0.00194 0.00244 1.85784 A26 1.94425 -0.00030 0.00255 -0.00459 -0.00200 1.94224 A27 2.13319 0.00053 -0.00072 0.00374 0.00293 2.13612 A28 2.01558 0.00023 -0.00115 0.00064 -0.00058 2.01500 A29 2.13306 -0.00074 0.00165 -0.00344 -0.00193 2.13113 A30 2.15278 -0.00006 -0.00055 0.00074 0.00018 2.15295 A31 1.99336 0.00033 -0.00011 0.00279 0.00263 1.99598 A32 2.13665 -0.00026 0.00073 -0.00321 -0.00253 2.13413 A33 2.07381 -0.00034 0.00078 -0.00100 -0.00019 2.07362 A34 2.14508 0.00108 -0.00288 0.00543 0.00251 2.14759 A35 2.06410 -0.00074 0.00212 -0.00428 -0.00219 2.06191 A36 2.20164 -0.00028 0.00068 -0.00184 -0.00118 2.20046 A37 1.98566 0.00014 0.00015 0.00023 0.00034 1.98599 A38 2.09576 0.00015 -0.00082 0.00181 0.00097 2.09673 A39 2.23726 0.00053 -0.00125 0.00120 -0.00018 2.23708 A40 2.02100 0.00047 -0.00323 0.00478 0.00154 2.02254 A41 2.02388 -0.00099 0.00437 -0.00579 -0.00144 2.02244 A42 1.98134 0.00056 -0.00061 0.00347 0.00295 1.98429 A43 2.13879 0.00046 -0.00235 0.00171 -0.00042 2.13837 A44 2.16211 -0.00091 0.00262 -0.00443 -0.00159 2.16052 A45 1.93281 0.00030 -0.00109 0.00268 0.00159 1.93439 A46 1.93235 0.00017 -0.00069 0.00100 0.00031 1.93266 A47 1.93932 -0.00010 0.00082 -0.00095 -0.00013 1.93920 A48 1.90053 -0.00020 0.00035 -0.00097 -0.00063 1.89990 A49 1.85754 0.00005 -0.00013 0.00188 0.00174 1.85928 A50 1.89927 -0.00024 0.00080 -0.00373 -0.00293 1.89634 A51 1.78114 0.00058 -0.00050 0.00221 0.00156 1.78270 A52 1.91150 0.00012 -0.00306 0.00273 -0.00036 1.91114 A53 1.96248 -0.00045 0.00255 -0.00382 -0.00120 1.96128 A54 1.92475 -0.00019 -0.00310 0.00377 0.00065 1.92540 A55 1.99052 -0.00005 0.00234 -0.00208 0.00030 1.99083 A56 1.89120 0.00001 0.00140 -0.00225 -0.00084 1.89036 A57 1.77740 0.00059 -0.00059 0.00406 0.00324 1.78063 A58 1.85826 -0.00012 0.00037 -0.00022 0.00019 1.85845 A59 1.95436 -0.00036 0.00034 -0.00197 -0.00153 1.95283 A60 1.96686 -0.00005 0.00044 -0.00037 0.00014 1.96701 A61 1.95772 -0.00003 -0.00143 0.00252 0.00115 1.95887 A62 1.94102 -0.00001 0.00085 -0.00358 -0.00278 1.93824 A63 1.89307 -0.00070 0.00242 -0.00564 -0.00321 1.88986 A64 1.92062 0.00073 -0.00813 0.00868 0.00055 1.92117 A65 1.92131 0.00080 -0.00810 0.00932 0.00122 1.92252 D1 1.05856 -0.00007 0.01420 -0.00193 0.01226 1.07082 D2 -0.83221 0.00007 0.01581 -0.00349 0.01232 -0.81989 D3 -3.03649 0.00004 0.01474 -0.00137 0.01338 -3.02311 D4 2.75013 -0.00100 -0.03395 -0.01772 -0.05167 2.69846 D5 -1.68968 -0.00082 -0.03148 -0.01553 -0.04707 -1.73674 D6 0.52546 0.00029 -0.04028 -0.00801 -0.04823 0.47723 D7 -2.69584 0.00117 0.03849 0.02724 0.06574 -2.63011 D8 1.75023 0.00127 0.03577 0.02551 0.06133 1.81156 D9 -0.46044 -0.00002 0.04491 0.01655 0.06140 -0.39903 D10 -2.83862 0.00017 0.03300 -0.00265 0.03036 -2.80827 D11 -0.72216 -0.00029 0.03662 -0.01001 0.02664 -0.69552 D12 1.36118 0.00004 0.03631 -0.00880 0.02748 1.38865 D13 1.01132 -0.00030 -0.00076 0.00712 0.00647 1.01778 D14 3.08282 -0.00019 0.00059 0.00493 0.00544 3.08826 D15 -1.07117 0.00016 -0.00549 0.01627 0.01077 -1.06040 D16 -1.08805 -0.00018 -0.00507 0.01303 0.00807 -1.07998 D17 0.98346 -0.00007 -0.00371 0.01085 0.00704 0.99050 D18 3.11265 0.00028 -0.00980 0.02218 0.01237 3.12502 D19 3.07099 0.00026 -0.00847 0.02128 0.01292 3.08391 D20 -1.14069 0.00038 -0.00712 0.01910 0.01189 -1.12880 D21 0.98850 0.00073 -0.01320 0.03043 0.01722 1.00573 D22 2.03449 -0.00011 0.01691 -0.00520 0.01171 2.04621 D23 -0.10100 -0.00008 0.01569 -0.00414 0.01149 -0.08951 D24 -2.15120 -0.00053 0.02057 -0.01337 0.00723 -2.14397 D25 -1.66878 0.00004 -0.01076 0.00404 -0.00671 -1.67549 D26 2.55091 -0.00012 -0.01114 0.00272 -0.00840 2.54251 D27 0.42600 0.00018 -0.01263 0.00846 -0.00418 0.42182 D28 0.44316 0.00004 -0.01118 0.00131 -0.00982 0.43334 D29 -1.62034 -0.00012 -0.01156 -0.00002 -0.01151 -1.63185 D30 2.53794 0.00019 -0.01306 0.00572 -0.00730 2.53064 D31 2.48135 0.00003 -0.00934 0.00047 -0.00891 2.47244 D32 0.41785 -0.00013 -0.00972 -0.00085 -0.01060 0.40725 D33 -1.70706 0.00018 -0.01121 0.00489 -0.00638 -1.71344 D34 -2.42518 -0.00107 -0.00792 -0.00555 -0.01348 -2.43866 D35 -0.29051 0.00029 -0.01399 0.00628 -0.00774 -0.29825 D36 1.82259 -0.00045 -0.00952 -0.00387 -0.01344 1.80915 D37 0.30553 -0.00003 -0.02916 -0.00001 -0.02923 0.27630 D38 -2.89105 0.00025 -0.03874 0.01891 -0.01987 -2.91092 D39 -1.75316 0.00019 -0.02710 -0.00234 -0.02939 -1.78255 D40 1.33344 0.00047 -0.03667 0.01657 -0.02003 1.31341 D41 2.38969 -0.00032 -0.02713 -0.00568 -0.03282 2.35687 D42 -0.80689 -0.00003 -0.03670 0.01324 -0.02346 -0.83035 D43 0.55810 -0.00028 0.00672 -0.00584 0.00083 0.55893 D44 -1.48140 -0.00040 0.01188 -0.01240 -0.00055 -1.48194 D45 2.69817 -0.00020 0.01050 -0.00893 0.00155 2.69972 D46 2.64536 -0.00042 0.00446 -0.00340 0.00105 2.64641 D47 0.60586 -0.00055 0.00962 -0.00995 -0.00033 0.60553 D48 -1.49776 -0.00035 0.00824 -0.00649 0.00176 -1.49599 D49 -1.54762 0.00018 0.00302 0.00447 0.00748 -1.54014 D50 2.69607 0.00006 0.00818 -0.00209 0.00610 2.70217 D51 0.59245 0.00025 0.00680 0.00138 0.00819 0.60065 D52 3.10508 -0.00008 -0.01204 0.01828 0.00614 3.11122 D53 -0.06633 0.00030 -0.01068 0.03003 0.01930 -0.04703 D54 0.02216 -0.00042 -0.00186 -0.00205 -0.00389 0.01826 D55 3.13394 -0.00004 -0.00049 0.00970 0.00927 -3.13998 D56 3.13299 0.00076 0.01254 -0.00547 0.00703 3.14002 D57 0.03657 -0.00170 -0.01218 -0.02309 -0.03537 0.00120 D58 -0.06359 0.00109 0.00288 0.01369 0.01653 -0.04705 D59 3.12318 -0.00137 -0.02184 -0.00393 -0.02587 3.09731 D60 0.01219 -0.00019 -0.00002 -0.00558 -0.00559 0.00659 D61 3.13208 0.00010 0.00104 0.00256 0.00362 3.13569 D62 -3.09720 -0.00061 -0.00149 -0.01837 -0.01986 -3.11706 D63 0.02269 -0.00032 -0.00043 -0.01023 -0.01065 0.01204 D64 3.12402 0.00075 0.00651 0.01412 0.02057 -3.13859 D65 -0.00023 0.00005 0.00055 0.00059 0.00115 0.00091 D66 0.00312 0.00045 0.00555 0.00624 0.01176 0.01488 D67 -3.12114 -0.00025 -0.00041 -0.00729 -0.00766 -3.12880 D68 2.15436 -0.00019 0.00956 -0.00491 0.00466 2.15902 D69 0.04444 -0.00026 0.01033 -0.00614 0.00419 0.04863 D70 -2.06825 0.00000 0.00922 -0.00146 0.00777 -2.06048 D71 -1.00882 0.00010 0.01060 0.00323 0.01383 -0.99499 D72 -3.11874 0.00004 0.01137 0.00200 0.01336 -3.10538 D73 1.05176 0.00030 0.01026 0.00668 0.01694 1.06870 D74 -0.05082 0.00076 0.00080 0.01332 0.01409 -0.03673 D75 -3.14108 0.00069 0.00753 0.00877 0.01616 -3.12492 D76 3.10695 0.00012 -0.00477 0.00073 -0.00404 3.10291 D77 0.01669 0.00004 0.00196 -0.00381 -0.00197 0.01473 D78 0.08140 -0.00126 -0.00248 -0.01994 -0.02248 0.05892 D79 -3.10607 0.00129 0.02251 -0.00186 0.02058 -3.08549 D80 -3.11161 -0.00115 -0.00923 -0.01513 -0.02447 -3.13608 D81 -0.01589 0.00140 0.01577 0.00295 0.01858 0.00270 D82 -0.59115 -0.00032 0.00375 0.00027 0.00410 -0.58706 D83 1.39294 -0.00016 0.00404 0.00209 0.00616 1.39910 D84 -2.68357 -0.00024 0.00438 -0.00100 0.00344 -2.68013 D85 1.43876 0.00003 -0.00140 0.00613 0.00476 1.44352 D86 -2.86033 0.00020 -0.00111 0.00795 0.00682 -2.85351 D87 -0.65365 0.00012 -0.00077 0.00486 0.00411 -0.64955 D88 -2.71199 -0.00013 -0.00021 0.00455 0.00438 -2.70762 D89 -0.72790 0.00004 0.00008 0.00637 0.00644 -0.72146 D90 1.47878 -0.00004 0.00042 0.00328 0.00372 1.48250 D91 2.99238 0.00041 -0.01028 0.00480 -0.00559 2.98679 D92 1.05814 -0.00020 -0.01000 0.00029 -0.00960 1.04854 D93 -1.15745 -0.00012 -0.00911 0.00012 -0.00899 -1.16644 Item Value Threshold Converged? Maximum Force 0.003859 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.120285 0.001800 NO RMS Displacement 0.029306 0.001200 NO Predicted change in Energy=-4.303937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.204654 0.124437 -0.016152 2 8 0 0.193602 0.319574 1.559186 3 6 0 1.397607 0.359297 2.352052 4 6 0 1.012583 0.078228 3.797268 5 8 0 0.364023 -1.195810 3.897679 6 6 0 1.108144 -2.082626 4.703255 7 7 0 1.075297 -3.431909 4.089660 8 6 0 0.687160 -3.640059 2.781435 9 6 0 0.682361 -4.859997 2.190567 10 6 0 1.099228 -6.020343 2.970192 11 8 0 1.148462 -7.174890 2.572201 12 7 0 1.469870 -5.711109 4.300023 13 6 0 1.517599 -4.472341 4.905948 14 8 0 1.906580 -4.289591 6.053034 15 1 0 1.779706 -6.492970 4.866342 16 6 0 0.251412 -5.079764 0.767979 17 1 0 1.044964 -5.569414 0.191412 18 1 0 0.000845 -4.129582 0.288199 19 1 0 -0.622900 -5.739219 0.717717 20 1 0 0.367887 -2.745441 2.262777 21 6 0 2.517783 -1.486000 4.800594 22 6 0 2.235757 0.019837 4.736661 23 8 0 1.812463 0.550852 5.981999 24 1 0 2.515714 0.398059 6.632870 25 1 0 3.089309 0.586750 4.334680 26 1 0 3.108803 -1.799826 3.932092 27 1 0 3.041814 -1.802965 5.704865 28 1 0 0.649407 -2.180515 5.691276 29 1 0 0.316279 0.846196 4.148869 30 1 0 2.107988 -0.387186 1.981807 31 1 0 1.840253 1.356600 2.263083 32 8 0 0.905709 -1.343148 -0.156210 33 1 0 0.630834 -1.766395 -0.987359 34 8 0 1.347537 1.185797 -0.479348 35 1 0 1.158434 1.511773 -1.375671 36 8 0 -1.083628 0.255884 -0.721948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.587417 0.000000 3 C 2.662084 1.442166 0.000000 4 C 3.898341 2.395410 1.521806 0.000000 5 O 4.133586 2.791771 2.423967 1.433138 0.000000 6 C 5.287743 4.061049 3.402195 2.345044 1.410358 7 N 5.501211 4.610240 4.182871 3.522852 2.354338 8 C 4.714948 4.173270 4.084600 3.868265 2.706432 9 C 5.471964 5.240752 5.270549 5.203518 4.054853 10 C 6.890344 6.557869 6.416459 6.155009 4.967583 11 O 7.801956 7.622660 7.541520 7.357103 6.174272 12 N 7.367750 6.746124 6.375707 5.829090 4.666123 13 C 6.861579 5.993015 5.466398 4.710826 3.617043 14 O 7.695142 6.661333 5.963931 4.996553 4.073882 15 H 8.373148 7.737167 7.308982 6.701644 5.567977 16 C 5.263151 5.457308 5.779831 6.029996 4.989269 17 H 5.759266 6.105392 6.319996 6.700680 5.773085 18 H 4.269759 4.631150 5.134245 5.571610 4.665540 19 H 5.967066 6.171201 6.629133 6.782413 5.632827 20 H 3.668291 3.149561 3.272261 3.277713 2.252615 21 C 5.580781 4.378200 3.264242 2.391463 2.353327 22 C 5.169677 3.789009 2.550311 1.543380 2.384340 23 O 6.224525 4.715451 3.658594 2.374075 3.081103 24 H 7.044528 5.580379 4.424598 3.225264 3.827722 25 H 5.240679 4.019934 2.616181 2.204585 3.285677 26 H 5.265501 4.315198 3.175930 2.817694 2.810665 27 H 6.670412 5.459316 4.315107 3.360891 3.287114 28 H 6.171333 4.851017 4.261556 2.970030 2.065932 29 H 4.228570 2.645532 2.152880 1.094641 2.057952 30 H 2.806472 2.083985 1.094971 2.170811 2.714011 31 H 3.064038 2.069385 1.094743 2.161712 3.371343 32 O 1.632452 2.492855 3.071102 4.202585 4.092573 33 H 2.167975 3.320743 4.032143 5.142084 4.925481 34 O 1.627028 2.497505 2.949990 4.430390 5.079146 35 H 2.163952 3.311438 3.909133 5.369881 5.980829 36 O 1.474820 2.615138 3.951797 4.984875 5.054114 6 7 8 9 10 6 C 0.000000 7 N 1.482613 0.000000 8 C 2.509226 1.380374 0.000000 9 C 3.769440 2.408400 1.355506 0.000000 10 C 4.302232 2.820243 2.423053 1.458766 0.000000 11 O 5.520341 4.039547 3.570940 2.391992 1.222211 12 N 3.668696 2.322647 2.684771 2.407149 1.414727 13 C 2.432997 1.394437 2.428143 2.867262 2.513662 14 O 2.707415 2.298148 3.551371 4.091788 3.626463 15 H 4.464160 3.235663 3.698593 3.321225 2.069253 16 C 5.020281 3.798391 2.513291 1.502588 2.540319 17 H 5.702492 4.445918 3.249408 2.152063 2.815653 18 H 4.990877 4.011521 2.631897 2.148714 3.460420 19 H 5.679058 4.424653 3.222058 2.155464 2.849281 20 H 2.635002 2.075854 1.082258 2.139031 3.429327 21 C 1.533793 2.524431 3.473925 4.643799 5.091457 22 C 2.385996 3.698625 4.428984 5.719127 6.394989 23 O 3.011056 4.470654 5.391999 6.702938 7.263628 24 H 3.443613 4.817818 5.872270 7.123369 7.524462 25 H 3.344612 4.501766 5.103803 6.329113 7.033913 26 H 2.162708 2.612216 3.251896 4.276117 4.772464 27 H 2.195567 3.021512 4.179205 5.221374 5.388725 28 H 1.093713 2.076666 3.255591 4.408591 4.727676 29 H 3.084217 4.345320 4.704670 6.043973 7.010824 30 H 3.358643 3.844455 3.638590 4.699152 5.807492 31 H 4.280035 5.181830 5.154116 6.323926 7.447712 32 O 4.919574 4.734881 3.735415 4.233848 5.629209 33 H 5.719346 5.361680 4.209228 4.435340 5.829038 34 O 6.131825 6.501782 5.861544 6.642479 7.993088 35 H 7.062264 7.369990 6.636640 7.317386 8.696137 36 O 6.301216 6.435243 5.530620 6.146031 7.601828 11 12 13 14 15 11 O 0.000000 12 N 2.287210 0.000000 13 C 3.589765 1.379844 0.000000 14 O 4.584310 2.298799 1.224953 0.000000 15 H 2.475190 1.013914 2.037942 2.505836 0.000000 16 C 2.906796 3.789270 4.369780 5.594261 4.596673 17 H 2.873399 4.132954 4.863518 6.061266 4.821594 18 H 3.975876 4.555655 4.872538 6.073775 5.450627 19 H 2.939044 4.148902 4.871139 6.079909 4.853013 20 H 4.508332 3.762967 3.360115 4.372416 4.776584 21 C 6.261329 4.381807 3.151142 3.130861 5.061504 22 C 7.591521 5.798359 4.552370 4.518004 6.530042 23 O 8.470815 6.492963 5.145610 4.841878 7.131703 24 H 8.701033 6.622529 5.263011 4.762490 7.151825 25 H 8.192453 6.502831 5.328322 5.303799 7.219429 26 H 5.880779 4.256714 3.259243 3.484632 4.966379 27 H 6.500457 4.440515 3.176015 2.755591 4.928710 28 H 5.909439 3.882504 2.573512 2.481845 4.533802 29 H 8.216827 6.659720 5.504832 5.703614 7.517961 30 H 6.880566 5.841701 5.058424 5.643067 6.760836 31 H 8.565071 7.364700 6.408228 6.800558 8.270209 32 O 6.443010 6.265411 5.982617 6.945357 7.246417 33 H 6.495401 6.649899 6.545194 7.586908 7.610928 34 O 8.902397 8.391941 7.813121 8.541921 9.366250 35 H 9.541693 9.191328 8.683165 9.455220 10.169788 36 O 8.429119 8.206434 7.797160 8.689250 9.218172 16 17 18 19 20 16 C 0.000000 17 H 1.096318 0.000000 18 H 1.093535 1.781199 0.000000 19 H 1.096280 1.757157 1.778898 0.000000 20 H 2.774356 3.567046 2.439165 3.511635 0.000000 21 C 5.857777 6.331511 5.803896 6.680093 3.556509 22 C 6.759733 7.301849 6.480843 7.582253 4.154010 23 O 7.831138 8.460356 7.589979 8.556206 5.175419 24 H 8.338498 8.903158 8.190174 9.083288 5.795900 25 H 7.272166 7.697037 6.939481 8.178068 4.775187 26 H 5.379060 5.697536 5.325891 6.306872 3.345657 27 H 6.549549 6.969341 6.633318 7.334567 4.459385 28 H 5.727381 6.472218 5.780375 6.246554 3.486115 29 H 6.822876 7.573144 6.305763 7.484822 4.057076 30 H 5.190428 5.584893 4.616697 6.140027 2.944191 31 H 6.796067 7.272824 6.114064 7.668502 4.358279 32 O 3.904425 4.242824 2.963190 4.735593 2.847311 33 H 3.768765 4.002994 2.758367 4.501385 3.404564 34 O 6.481865 6.795171 5.536783 7.298729 4.892198 35 H 6.990443 7.253401 5.994444 7.754503 5.655717 36 O 5.698365 6.268910 4.629125 6.182732 4.474755 21 22 23 24 25 21 C 0.000000 22 C 1.533353 0.000000 23 O 2.458040 1.418458 0.000000 24 H 2.628101 1.953724 0.970330 0.000000 25 H 2.200002 1.100695 2.084534 2.376192 0.000000 26 H 1.096397 2.172720 3.377618 3.532230 2.420372 27 H 1.092145 2.215796 2.669937 2.445911 2.755068 28 H 2.183230 2.875646 2.982882 3.319449 3.930805 29 H 3.272691 2.170891 2.384567 3.347925 2.791332 30 H 3.053012 2.787689 4.119319 4.734473 2.729020 31 H 3.870191 2.839357 3.805304 4.524388 2.538567 32 O 5.214317 5.250423 6.487454 7.191351 5.353570 33 H 6.094227 6.207319 7.438941 8.142821 6.317080 34 O 6.032062 5.418040 6.509096 7.250436 5.154367 35 H 6.998623 6.383345 7.448921 8.198737 6.098529 36 O 6.819296 6.393000 7.308711 8.189556 6.564477 26 27 28 29 30 26 H 0.000000 27 H 1.774041 0.000000 28 H 3.047668 2.422053 0.000000 29 H 3.853131 4.107033 3.413352 0.000000 30 H 2.607832 4.091163 4.370772 3.070442 0.000000 31 H 3.789172 4.824154 5.067721 2.477741 1.786501 32 O 4.666518 6.255124 5.912696 4.865631 2.632576 33 H 5.508398 7.113370 6.691488 5.771085 3.591678 34 O 5.610420 7.074445 7.063713 4.753864 3.018253 35 H 6.553088 8.041678 7.989608 5.627856 3.972450 36 O 6.592610 7.909618 7.075938 5.102261 4.232050 31 32 33 34 35 31 H 0.000000 32 O 3.743660 0.000000 33 H 4.667030 0.972370 0.000000 34 O 2.791572 2.587507 3.080126 0.000000 35 H 3.705332 3.114727 3.342982 0.972324 0.000000 36 O 4.321003 2.614274 2.664477 2.614222 2.651688 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.361287 -1.217993 -0.085170 2 8 0 2.705415 0.153236 -0.542833 3 6 0 2.176341 1.118127 0.389321 4 6 0 1.232661 2.034975 -0.375368 5 8 0 0.185100 1.269870 -0.984560 6 6 0 -1.075796 1.632713 -0.467262 7 7 0 -1.890484 0.407705 -0.283467 8 6 0 -1.335591 -0.856227 -0.283146 9 6 0 -2.056428 -1.986592 -0.082980 10 6 0 -3.494190 -1.873873 0.136419 11 8 0 -4.267150 -2.800124 0.332351 12 7 0 -3.972868 -0.542851 0.109995 13 6 0 -3.249302 0.620590 -0.053799 14 8 0 -3.741662 1.741277 -0.007406 15 1 0 -4.966624 -0.426538 0.274133 16 6 0 -1.446377 -3.359740 -0.091366 17 1 0 -1.656999 -3.885690 0.847212 18 1 0 -0.363028 -3.301221 -0.228289 19 1 0 -1.868645 -3.974445 -0.894893 20 1 0 -0.270359 -0.876165 -0.473319 21 6 0 -0.797335 2.387183 0.838783 22 6 0 0.541948 3.070288 0.537358 23 8 0 0.392753 4.251033 -0.234396 24 1 0 -0.162797 4.871738 0.263229 25 1 0 1.124634 3.265740 1.450487 26 1 0 -0.682178 1.668823 1.659018 27 1 0 -1.601506 3.078885 1.098857 28 1 0 -1.617194 2.260499 -1.180690 29 1 0 1.783557 2.553197 -1.166695 30 1 0 1.651568 0.599941 1.198677 31 1 0 3.009815 1.692229 0.806684 32 8 0 2.108898 -1.938994 0.674159 33 1 0 2.219304 -2.904916 0.656638 34 8 0 4.357479 -0.734014 1.106713 35 1 0 5.123683 -1.329741 1.165494 36 8 0 3.999836 -2.042418 -1.128086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3573113 0.1983264 0.1347185 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2006.2578226920 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000125 0.000707 0.003251 Ang= 0.38 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83908442 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001786143 -0.001371250 -0.004815793 2 8 -0.001324654 0.000388190 0.002532607 3 6 -0.000503049 -0.000038932 -0.000921970 4 6 0.002219927 0.001535026 0.001224602 5 8 -0.002176694 -0.000525578 -0.000879714 6 6 0.000732497 -0.003579541 0.001048321 7 7 0.001410332 0.001630151 0.001224801 8 6 -0.000332847 -0.000728638 -0.000745064 9 6 -0.000722262 0.001036635 -0.000365804 10 6 0.001085519 0.000321030 0.002623941 11 8 -0.000221542 -0.000242889 -0.000155778 12 7 -0.000280438 -0.001170678 -0.003340117 13 6 -0.001692782 0.001475759 0.001470030 14 8 0.000037346 -0.000620274 -0.001077836 15 1 0.000151702 0.000496235 0.000477529 16 6 0.000461869 -0.000665846 0.000426748 17 1 -0.000088967 0.000064859 -0.000003884 18 1 -0.000208924 0.000182991 -0.000179461 19 1 -0.000026828 0.000081548 -0.000045725 20 1 0.000250276 0.000204813 -0.000036901 21 6 0.000219577 0.000959677 -0.000763768 22 6 -0.000183575 -0.001040677 -0.002197542 23 8 -0.000768457 0.000700302 0.001821171 24 1 0.000077316 0.000019905 -0.000236906 25 1 0.000004875 0.000128056 0.000070975 26 1 0.000361705 -0.000189654 0.000153524 27 1 -0.000125437 0.000109144 0.000098133 28 1 0.000235378 0.000137947 0.000015190 29 1 -0.000422247 -0.000428644 -0.000368520 30 1 0.000316734 -0.000140563 0.000280250 31 1 0.000539805 0.000025587 -0.000080693 32 8 -0.000635857 0.002809301 -0.000357989 33 1 -0.000081209 0.000030534 0.001120513 34 8 -0.000543993 -0.002155815 -0.000571511 35 1 -0.000348806 0.000591828 0.001372330 36 8 0.000797567 -0.000030538 0.001184312 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815793 RMS 0.001137087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002926183 RMS 0.000539637 Search for a local minimum. Step number 7 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.24D-04 DEPred=-4.30D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.3969D+00 5.7485D-01 Trust test= 1.22D+00 RLast= 1.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00302 0.00485 0.00701 0.00841 0.00959 Eigenvalues --- 0.01323 0.01328 0.01359 0.01426 0.01502 Eigenvalues --- 0.01568 0.01665 0.01710 0.01794 0.02205 Eigenvalues --- 0.02495 0.03113 0.03179 0.03186 0.03692 Eigenvalues --- 0.04415 0.05012 0.05229 0.05353 0.05534 Eigenvalues --- 0.05758 0.05807 0.06054 0.06241 0.06790 Eigenvalues --- 0.07192 0.07242 0.07357 0.07625 0.08159 Eigenvalues --- 0.08978 0.11295 0.11809 0.12881 0.13227 Eigenvalues --- 0.13658 0.14747 0.15501 0.15955 0.15992 Eigenvalues --- 0.16000 0.16001 0.16008 0.16025 0.16134 Eigenvalues --- 0.16806 0.17174 0.18442 0.20538 0.21075 Eigenvalues --- 0.21628 0.22067 0.22962 0.23328 0.24179 Eigenvalues --- 0.24995 0.24998 0.25037 0.25389 0.26685 Eigenvalues --- 0.29367 0.29566 0.30105 0.30726 0.32767 Eigenvalues --- 0.32969 0.34078 0.34109 0.34161 0.34227 Eigenvalues --- 0.34242 0.34273 0.34305 0.34372 0.34414 Eigenvalues --- 0.34586 0.35942 0.36505 0.38816 0.40656 Eigenvalues --- 0.41597 0.42456 0.42783 0.44108 0.44938 Eigenvalues --- 0.45016 0.47263 0.47793 0.48073 0.48535 Eigenvalues --- 0.51216 0.51874 0.52988 0.56093 0.76797 Eigenvalues --- 0.90037 0.91839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.70215550D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.43987 -1.24139 -0.69063 0.49215 Iteration 1 RMS(Cart)= 0.02880003 RMS(Int)= 0.00055513 Iteration 2 RMS(Cart)= 0.00063026 RMS(Int)= 0.00010376 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00010376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99978 0.00208 0.01277 -0.00176 0.01101 3.01080 R2 3.08489 -0.00293 -0.01189 -0.00042 -0.01231 3.07258 R3 3.07464 -0.00188 -0.00697 -0.00064 -0.00761 3.06703 R4 2.78701 -0.00127 0.00032 -0.00121 -0.00090 2.78611 R5 2.72530 0.00003 -0.00112 -0.00023 -0.00135 2.72394 R6 2.87580 0.00027 -0.00252 0.00327 0.00075 2.87655 R7 2.06920 0.00021 -0.00048 0.00123 0.00075 2.06995 R8 2.06877 0.00025 0.00265 -0.00136 0.00130 2.07006 R9 2.70824 0.00149 0.01085 -0.00288 0.00803 2.71627 R10 2.91657 -0.00089 -0.00714 -0.00034 -0.00744 2.90912 R11 2.06857 -0.00015 0.00028 -0.00069 -0.00041 2.06816 R12 2.66519 0.00142 0.01238 -0.00352 0.00886 2.67405 R13 2.80173 -0.00199 -0.00770 -0.00159 -0.00929 2.79244 R14 2.89845 0.00056 0.00384 -0.00102 0.00275 2.90120 R15 2.06682 -0.00010 0.00032 0.00002 0.00034 2.06716 R16 2.60853 0.00083 0.00367 -0.00026 0.00342 2.61195 R17 2.63510 -0.00101 -0.00446 0.00092 -0.00348 2.63162 R18 2.56153 -0.00029 0.00048 -0.00173 -0.00129 2.56024 R19 2.04517 0.00011 -0.00043 0.00009 -0.00034 2.04483 R20 2.75667 0.00052 0.00511 -0.00125 0.00380 2.76047 R21 2.83948 -0.00018 -0.00182 0.00030 -0.00152 2.83796 R22 2.30964 0.00027 0.00104 -0.00004 0.00100 2.31064 R23 2.67345 -0.00237 -0.01178 0.00156 -0.01023 2.66322 R24 2.60753 0.00043 0.00125 0.00082 0.00211 2.60964 R25 1.91602 -0.00007 -0.00057 0.00041 -0.00017 1.91585 R26 2.31483 -0.00109 -0.00138 0.00018 -0.00120 2.31363 R27 2.07174 -0.00009 -0.00103 0.00022 -0.00080 2.07094 R28 2.06648 0.00029 0.00256 -0.00077 0.00178 2.06826 R29 2.07167 -0.00003 -0.00076 0.00061 -0.00015 2.07152 R30 2.89762 -0.00010 0.00094 -0.00296 -0.00205 2.89557 R31 2.07189 0.00013 0.00092 -0.00038 0.00054 2.07243 R32 2.06386 -0.00001 -0.00040 0.00011 -0.00030 2.06356 R33 2.68050 0.00187 0.01175 -0.00309 0.00866 2.68916 R34 2.08001 0.00004 0.00026 -0.00041 -0.00016 2.07986 R35 1.83366 -0.00011 -0.00101 0.00081 -0.00019 1.83346 R36 1.83751 -0.00095 -0.00368 0.00122 -0.00245 1.83506 R37 1.83743 -0.00100 -0.00396 0.00124 -0.00272 1.83471 A1 1.77077 -0.00028 0.00291 -0.00201 0.00089 1.77167 A2 1.77953 0.00006 0.00352 -0.00035 0.00316 1.78269 A3 2.04641 -0.00091 -0.01277 0.00113 -0.01165 2.03476 A4 1.83420 -0.00040 -0.00054 -0.00489 -0.00536 1.82883 A5 1.99786 0.00079 0.00527 0.00193 0.00731 2.00517 A6 2.00337 0.00061 0.00203 0.00296 0.00509 2.00846 A7 2.14500 -0.00103 -0.01117 0.00091 -0.01025 2.13475 A8 1.88157 -0.00013 -0.00080 0.00138 0.00060 1.88217 A9 1.91448 0.00039 -0.00153 0.00939 0.00788 1.92236 A10 1.89439 0.00006 0.01434 -0.01339 0.00095 1.89534 A11 1.93836 -0.00025 -0.00598 0.00208 -0.00390 1.93446 A12 1.92595 0.00008 -0.00049 0.00025 -0.00025 1.92570 A13 1.90843 -0.00013 -0.00497 0.00001 -0.00501 1.90342 A14 1.92327 0.00011 -0.00345 0.00124 -0.00233 1.92095 A15 1.96546 -0.00023 0.00173 0.00004 0.00164 1.96711 A16 1.91388 -0.00001 -0.00414 0.00294 -0.00118 1.91270 A17 1.85707 0.00023 -0.00102 0.00158 0.00082 1.85789 A18 1.88948 -0.00032 -0.00479 -0.00087 -0.00574 1.88374 A19 1.91258 0.00022 0.01165 -0.00509 0.00652 1.91910 A20 1.93932 -0.00064 -0.00071 -0.00336 -0.00354 1.93578 A21 1.90092 -0.00055 -0.00283 -0.00377 -0.00666 1.89427 A22 1.85101 -0.00018 -0.00439 0.00212 -0.00209 1.84892 A23 1.92940 0.00011 -0.00642 0.00294 -0.00351 1.92589 A24 1.98300 0.00084 0.01517 -0.00524 0.00988 1.99288 A25 1.85784 -0.00004 0.00336 0.00129 0.00463 1.86248 A26 1.94224 -0.00019 -0.00530 0.00265 -0.00280 1.93945 A27 2.13612 0.00007 0.00564 -0.00437 0.00105 2.13717 A28 2.01500 0.00017 -0.00040 0.00244 0.00182 2.01682 A29 2.13113 -0.00023 -0.00445 0.00252 -0.00198 2.12916 A30 2.15295 -0.00015 0.00065 -0.00066 -0.00002 2.15293 A31 1.99598 -0.00005 0.00432 -0.00352 0.00076 1.99674 A32 2.13413 0.00020 -0.00461 0.00400 -0.00066 2.13347 A33 2.07362 -0.00017 -0.00098 0.00054 -0.00052 2.07310 A34 2.14759 0.00063 0.00645 -0.00208 0.00437 2.15196 A35 2.06191 -0.00047 -0.00530 0.00152 -0.00379 2.05812 A36 2.20046 -0.00019 -0.00236 -0.00052 -0.00298 2.19748 A37 1.98599 0.00006 0.00038 -0.00023 -0.00000 1.98599 A38 2.09673 0.00013 0.00214 0.00082 0.00286 2.09959 A39 2.23708 0.00047 0.00064 0.00091 0.00166 2.23875 A40 2.02254 0.00044 0.00516 0.00087 0.00603 2.02857 A41 2.02244 -0.00090 -0.00585 -0.00149 -0.00733 2.01511 A42 1.98429 0.00002 0.00508 -0.00295 0.00167 1.98597 A43 2.13837 0.00058 0.00121 0.00233 0.00286 2.14122 A44 2.16052 -0.00060 -0.00460 0.00061 -0.00467 2.15585 A45 1.93439 0.00008 0.00333 -0.00197 0.00136 1.93575 A46 1.93266 0.00012 0.00097 0.00066 0.00163 1.93428 A47 1.93920 0.00002 -0.00079 0.00065 -0.00014 1.93905 A48 1.89990 -0.00005 -0.00124 0.00097 -0.00027 1.89963 A49 1.85928 -0.00002 0.00286 -0.00149 0.00136 1.86064 A50 1.89634 -0.00015 -0.00525 0.00118 -0.00408 1.89227 A51 1.78270 0.00013 0.00275 -0.00272 0.00016 1.78287 A52 1.91114 0.00022 0.00208 0.00270 0.00479 1.91593 A53 1.96128 -0.00023 -0.00418 0.00070 -0.00353 1.95774 A54 1.92540 -0.00002 0.00384 0.00050 0.00436 1.92975 A55 1.99083 -0.00003 -0.00153 -0.00192 -0.00351 1.98732 A56 1.89036 -0.00005 -0.00250 0.00080 -0.00170 1.88866 A57 1.78063 0.00040 0.00544 -0.00203 0.00362 1.78426 A58 1.85845 -0.00008 -0.00006 0.00073 0.00062 1.85907 A59 1.95283 -0.00018 -0.00278 0.00299 0.00011 1.95293 A60 1.96701 -0.00007 -0.00003 -0.00175 -0.00185 1.96515 A61 1.95887 -0.00009 0.00311 -0.00159 0.00146 1.96033 A62 1.93824 0.00005 -0.00505 0.00160 -0.00341 1.93483 A63 1.88986 -0.00037 -0.00705 0.00193 -0.00512 1.88474 A64 1.92117 0.00033 0.00779 -0.00391 0.00388 1.92506 A65 1.92252 0.00019 0.00884 -0.00656 0.00228 1.92480 D1 1.07082 -0.00031 0.00634 -0.00111 0.00525 1.07608 D2 -0.81989 0.00018 0.00503 0.00477 0.00979 -0.81010 D3 -3.02311 -0.00008 0.00767 0.00049 0.00815 -3.01496 D4 2.69846 -0.00058 -0.04978 -0.01047 -0.06025 2.63822 D5 -1.73674 -0.00072 -0.04521 -0.01293 -0.05809 -1.79483 D6 0.47723 0.00030 -0.03905 -0.01158 -0.05069 0.42655 D7 -2.63011 0.00078 0.06734 0.02036 0.08769 -2.54242 D8 1.81156 0.00118 0.06322 0.02408 0.08725 1.89881 D9 -0.39903 0.00005 0.05504 0.02338 0.07848 -0.32055 D10 -2.80827 -0.00013 0.01705 -0.01201 0.00505 -2.80322 D11 -0.69552 -0.00028 0.00846 -0.00309 0.00534 -0.69018 D12 1.38865 -0.00018 0.01005 -0.00560 0.00447 1.39312 D13 1.01778 -0.00000 0.01104 0.02032 0.03127 1.04906 D14 3.08826 0.00021 0.00853 0.02319 0.03180 3.12006 D15 -1.06040 0.00033 0.02166 0.01880 0.04046 -1.01995 D16 -1.07998 -0.00025 0.01695 0.00669 0.02356 -1.05642 D17 0.99050 -0.00003 0.01443 0.00956 0.02409 1.01459 D18 3.12502 0.00008 0.02756 0.00517 0.03275 -3.12542 D19 3.08391 0.00004 0.02762 0.00512 0.03264 3.11655 D20 -1.12880 0.00025 0.02510 0.00798 0.03316 -1.09563 D21 1.00573 0.00037 0.03823 0.00360 0.04182 1.04755 D22 2.04621 -0.00011 0.00408 0.00028 0.00435 2.05056 D23 -0.08951 -0.00003 0.00464 -0.00149 0.00320 -0.08631 D24 -2.14397 -0.00026 -0.00600 0.00407 -0.00195 -2.14592 D25 -1.67549 0.00000 -0.00176 0.00239 0.00064 -1.67485 D26 2.54251 -0.00006 -0.00415 0.00497 0.00082 2.54333 D27 0.42182 0.00005 0.00378 0.00075 0.00456 0.42637 D28 0.43334 0.00015 -0.00566 0.00499 -0.00072 0.43262 D29 -1.63185 0.00009 -0.00805 0.00758 -0.00053 -1.63238 D30 2.53064 0.00019 -0.00012 0.00336 0.00320 2.53384 D31 2.47244 0.00002 -0.00597 0.00225 -0.00370 2.46874 D32 0.40725 -0.00004 -0.00836 0.00483 -0.00351 0.40374 D33 -1.71344 0.00006 -0.00043 0.00061 0.00022 -1.71322 D34 -2.43866 -0.00055 -0.01442 0.00442 -0.00997 -2.44863 D35 -0.29825 0.00005 -0.00044 -0.00271 -0.00312 -0.30137 D36 1.80915 -0.00023 -0.01314 0.00341 -0.00967 1.79947 D37 0.27630 0.00009 -0.01995 0.00490 -0.01501 0.26129 D38 -2.91092 0.00039 0.00203 0.01937 0.02147 -2.88945 D39 -1.78255 0.00016 -0.02197 0.00803 -0.01396 -1.79652 D40 1.31341 0.00046 0.00001 0.02251 0.02252 1.33593 D41 2.35687 -0.00010 -0.02715 0.00710 -0.02011 2.33676 D42 -0.83035 0.00020 -0.00517 0.02157 0.01637 -0.81398 D43 0.55893 0.00002 -0.00408 0.00595 0.00194 0.56088 D44 -1.48194 -0.00011 -0.01081 0.00561 -0.00516 -1.48710 D45 2.69972 -0.00005 -0.00632 0.00230 -0.00397 2.69575 D46 2.64641 -0.00029 -0.00167 -0.00034 -0.00197 2.64444 D47 0.60553 -0.00042 -0.00840 -0.00067 -0.00907 0.59646 D48 -1.49599 -0.00036 -0.00390 -0.00399 -0.00789 -1.50388 D49 -1.54014 0.00011 0.00942 -0.00041 0.00902 -1.53112 D50 2.70217 -0.00002 0.00269 -0.00074 0.00192 2.70409 D51 0.60065 0.00004 0.00719 -0.00406 0.00310 0.60375 D52 3.11122 0.00023 0.02193 0.00652 0.02848 3.13970 D53 -0.04703 0.00027 0.04039 -0.00512 0.03534 -0.01169 D54 0.01826 -0.00010 -0.00155 -0.00888 -0.01043 0.00783 D55 -3.13998 -0.00006 0.01691 -0.02053 -0.00357 3.13964 D56 3.14002 0.00003 -0.00558 -0.00377 -0.00920 3.13083 D57 0.00120 -0.00034 -0.03357 0.00405 -0.02951 -0.02831 D58 -0.04705 0.00034 0.01671 0.01046 0.02719 -0.01987 D59 3.09731 -0.00003 -0.01128 0.01828 0.00687 3.10418 D60 0.00659 -0.00014 -0.00791 -0.00459 -0.01248 -0.00588 D61 3.13569 -0.00007 0.00379 -0.00651 -0.00267 3.13302 D62 -3.11706 -0.00018 -0.02795 0.00803 -0.01988 -3.13694 D63 0.01204 -0.00011 -0.01626 0.00611 -0.01007 0.00197 D64 -3.13859 0.00002 0.02099 -0.02473 -0.00376 3.14083 D65 0.00091 0.00014 0.00104 0.01435 0.01539 0.01630 D66 0.01488 -0.00006 0.00975 -0.02289 -0.01309 0.00178 D67 -3.12880 0.00006 -0.01021 0.01620 0.00606 -3.12275 D68 2.15902 -0.00005 -0.00040 0.00024 -0.00015 2.15886 D69 0.04863 -0.00012 -0.00172 -0.00010 -0.00182 0.04681 D70 -2.06048 -0.00002 0.00480 -0.00247 0.00233 -2.05815 D71 -0.99499 0.00003 0.01127 -0.00167 0.00960 -0.98540 D72 -3.10538 -0.00004 0.00994 -0.00202 0.00792 -3.09745 D73 1.06870 0.00006 0.01646 -0.00438 0.01208 1.08078 D74 -0.03673 0.00011 0.01698 -0.01333 0.00359 -0.03314 D75 -3.12492 0.00000 0.01451 -0.02013 -0.00562 -3.13054 D76 3.10291 0.00023 -0.00164 0.02320 0.02154 3.12446 D77 0.01473 0.00011 -0.00411 0.01640 0.01233 0.02706 D78 0.05892 -0.00033 -0.02532 0.00110 -0.02421 0.03470 D79 -3.08549 0.00005 0.00324 -0.00683 -0.00369 -3.08918 D80 -3.13608 -0.00018 -0.02275 0.00796 -0.01472 3.13239 D81 0.00270 0.00020 0.00581 0.00003 0.00581 0.00851 D82 -0.58706 -0.00026 0.00294 -0.00496 -0.00208 -0.58913 D83 1.39910 -0.00017 0.00585 -0.00596 -0.00014 1.39896 D84 -2.68013 -0.00024 0.00152 -0.00652 -0.00508 -2.68520 D85 1.44352 0.00004 0.00844 -0.00306 0.00537 1.44889 D86 -2.85351 0.00014 0.01135 -0.00407 0.00731 -2.84620 D87 -0.64955 0.00007 0.00702 -0.00463 0.00237 -0.64718 D88 -2.70762 -0.00006 0.00696 -0.00301 0.00393 -2.70368 D89 -0.72146 0.00004 0.00987 -0.00401 0.00587 -0.71559 D90 1.48250 -0.00003 0.00554 -0.00458 0.00093 1.48343 D91 2.98679 0.00027 0.00021 0.00124 0.00156 2.98834 D92 1.04854 -0.00012 -0.00619 0.00408 -0.00220 1.04634 D93 -1.16644 0.00002 -0.00624 0.00632 0.00007 -1.16637 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.139678 0.001800 NO RMS Displacement 0.028818 0.001200 NO Predicted change in Energy=-2.919172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.218542 0.158214 -0.031298 2 8 0 0.193389 0.346664 1.550562 3 6 0 1.396574 0.358979 2.344269 4 6 0 1.006482 0.070262 3.787035 5 8 0 0.372950 -1.216740 3.878425 6 6 0 1.126455 -2.093828 4.694084 7 7 0 1.105406 -3.438725 4.082205 8 6 0 0.704915 -3.653454 2.776859 9 6 0 0.680504 -4.877670 2.196990 10 6 0 1.103871 -6.035557 2.980526 11 8 0 1.132967 -7.193879 2.589971 12 7 0 1.480640 -5.721002 4.301612 13 6 0 1.527675 -4.479787 4.905122 14 8 0 1.921151 -4.299289 6.050352 15 1 0 1.790766 -6.496818 4.875872 16 6 0 0.234991 -5.110953 0.781910 17 1 0 1.017277 -5.615642 0.203724 18 1 0 -0.012578 -4.164654 0.290881 19 1 0 -0.647713 -5.760060 0.748025 20 1 0 0.399608 -2.758986 2.249974 21 6 0 2.526502 -1.472793 4.799785 22 6 0 2.219886 0.027018 4.733430 23 8 0 1.778807 0.550622 5.980960 24 1 0 2.482685 0.405112 6.632667 25 1 0 3.067162 0.609899 4.341356 26 1 0 3.134559 -1.780106 3.940403 27 1 0 3.044883 -1.777858 5.711188 28 1 0 0.662190 -2.189465 5.679939 29 1 0 0.290844 0.823290 4.131379 30 1 0 2.101009 -0.393257 1.973127 31 1 0 1.856936 1.349844 2.265405 32 8 0 0.884332 -1.318518 -0.171531 33 1 0 0.568876 -1.754900 -0.979638 34 8 0 1.392280 1.185909 -0.478866 35 1 0 1.183418 1.580513 -1.341005 36 8 0 -1.064702 0.329799 -0.736663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.593245 0.000000 3 C 2.659207 1.441449 0.000000 4 C 3.899776 2.395690 1.522204 0.000000 5 O 4.147321 2.809878 2.425764 1.437389 0.000000 6 C 5.312743 4.087584 3.407471 2.349556 1.415046 7 N 5.535829 4.644368 4.186616 3.522768 2.348454 8 C 4.759319 4.215022 4.094527 3.870073 2.694667 9 C 5.526192 5.286664 5.287432 5.207354 4.040324 10 C 6.943896 6.603523 6.432775 6.159624 4.955953 11 O 7.858785 7.669614 7.561450 7.363200 6.161488 12 N 7.411625 6.785416 6.387835 5.833383 4.657730 13 C 6.898777 6.027273 5.476205 4.714309 3.610399 14 O 7.730115 6.694637 5.975760 5.005217 4.076311 15 H 8.416749 7.774481 7.318905 6.702776 5.557368 16 C 5.331576 5.511637 5.806066 6.039120 4.977181 17 H 5.833577 6.167808 6.357822 6.720843 5.767922 18 H 4.341014 4.688412 5.163852 5.585346 4.659324 19 H 6.031891 6.216397 6.646032 6.779719 5.610964 20 H 3.707700 3.190104 3.274834 3.276507 2.243008 21 C 5.596984 4.394461 3.265224 2.391054 2.356323 22 C 5.169644 3.786755 2.548751 1.539442 2.385192 23 O 6.223798 4.709944 3.661742 2.374981 3.085556 24 H 7.042424 5.574234 4.424040 3.223185 3.829783 25 H 5.238202 4.014523 2.615756 2.201109 3.287810 26 H 5.294775 4.345684 3.184953 2.824198 2.819168 27 H 6.686757 5.473154 4.314990 3.357527 3.288328 28 H 6.190852 4.868622 4.261524 2.967825 2.067682 29 H 4.216092 2.626268 2.152205 1.094423 2.057292 30 H 2.804554 2.089272 1.095370 2.168664 2.700828 31 H 3.062542 2.069966 1.095429 2.162397 3.375114 32 O 1.625939 2.493158 3.066861 4.196889 4.083382 33 H 2.163813 3.310510 4.025161 5.122879 4.891705 34 O 1.623002 2.502049 2.941755 4.426220 5.079147 35 H 2.160846 3.296013 3.888293 5.348735 5.976950 36 O 1.474346 2.610455 3.943459 4.982069 5.075200 6 7 8 9 10 6 C 0.000000 7 N 1.477697 0.000000 8 C 2.507167 1.382183 0.000000 9 C 3.766182 2.409385 1.354823 0.000000 10 C 4.298142 2.820857 2.423852 1.460778 0.000000 11 O 5.517052 4.040879 3.571101 2.392485 1.222739 12 N 3.665498 2.323302 2.683538 2.404342 1.409314 13 C 2.428645 1.392593 2.426781 2.865308 2.510796 14 O 2.708333 2.297742 3.551351 4.089270 3.620277 15 H 4.456533 3.232888 3.697249 3.321255 2.068072 16 C 5.020245 3.800778 2.514945 1.501783 2.538455 17 H 5.707752 4.448522 3.250965 2.152006 2.809708 18 H 4.997392 4.018831 2.637462 2.149885 3.461348 19 H 5.671007 4.424791 3.222352 2.154593 2.850966 20 H 2.635226 2.077802 1.082078 2.137880 3.430104 21 C 1.535249 2.529688 3.487935 4.666416 5.113941 22 C 2.386446 3.698315 4.434996 5.732293 6.408820 23 O 3.012428 4.469186 5.393864 6.707536 7.268830 24 H 3.441245 4.814233 5.873644 7.129577 7.531366 25 H 3.346774 4.506329 5.118988 6.356717 7.061760 26 H 2.167704 2.624612 3.281225 4.319349 4.811852 27 H 2.194242 3.028801 4.195664 5.248686 5.417752 28 H 1.093891 2.076017 3.251610 4.399740 4.719569 29 H 3.086172 4.339435 4.695468 6.032797 7.002090 30 H 3.353402 3.835923 3.636475 4.709342 5.817618 31 H 4.276793 5.176480 5.159625 6.338028 7.458059 32 O 4.932944 4.757985 3.765252 4.280070 5.677510 33 H 5.711120 5.361472 4.211209 4.455908 5.856035 34 O 6.130803 6.501761 5.872959 6.665869 8.012499 35 H 7.065856 7.389861 6.676839 7.380952 8.757082 36 O 6.337835 6.490965 5.598454 6.226539 7.683617 11 12 13 14 15 11 O 0.000000 12 N 2.284723 0.000000 13 C 3.589153 1.380961 0.000000 14 O 4.579752 2.296391 1.224318 0.000000 15 H 2.478697 1.013826 2.034327 2.495103 0.000000 16 C 2.900694 3.783134 4.366953 5.590922 4.593646 17 H 2.863284 4.125348 4.863519 6.060762 4.817025 18 H 3.971687 4.553887 4.874722 6.076919 5.450981 19 H 2.935886 4.142390 4.863421 6.070221 4.850579 20 H 4.507959 3.761833 3.359092 4.373843 4.775150 21 C 6.289360 4.403327 3.170294 3.149516 5.078181 22 C 7.610333 5.811428 4.562886 4.532159 6.539486 23 O 8.478986 6.499414 5.150292 4.852496 7.133567 24 H 8.712623 6.630776 5.268652 4.773448 7.155538 25 H 8.228451 6.526786 5.347220 5.322982 7.240188 26 H 5.927814 4.289124 3.286494 3.502932 4.992821 27 H 6.536872 4.470139 3.201887 2.781262 4.953700 28 H 5.900313 3.878325 2.568069 2.484662 4.524765 29 H 8.207321 6.653748 5.500096 5.707993 7.509196 30 H 6.896815 5.847356 5.062118 5.649177 6.765770 31 H 8.580482 7.367808 6.407895 6.800195 8.269766 32 O 6.496736 6.304479 6.014975 6.976519 7.287846 33 H 6.530146 6.667300 6.555510 7.597587 7.633204 34 O 8.927813 8.400369 7.817018 8.543875 9.373169 35 H 9.614837 9.232529 8.709756 9.473568 10.210863 36 O 8.514809 8.274973 7.853806 8.741130 9.287462 16 17 18 19 20 16 C 0.000000 17 H 1.095892 0.000000 18 H 1.094478 1.781449 0.000000 19 H 1.096200 1.757644 1.776991 0.000000 20 H 2.777420 3.567792 2.446191 3.515562 0.000000 21 C 5.884772 6.369045 5.832946 6.698735 3.560829 22 C 6.778869 7.335129 6.503096 7.589259 4.152443 23 O 7.840084 8.484055 7.603939 8.549638 5.174548 24 H 8.349279 8.929065 8.205325 9.079524 5.792989 25 H 7.308830 7.751089 6.977643 8.202969 4.779027 26 H 5.429375 5.758210 5.376761 6.351133 3.360909 27 H 6.580485 7.012270 6.665177 7.357050 4.465433 28 H 5.719115 6.469444 5.779155 6.228063 3.486827 29 H 6.814492 7.577204 6.302466 7.461131 4.047742 30 H 5.211303 5.619480 4.639034 6.152960 2.927129 31 H 6.824468 7.312560 6.148456 7.689372 4.359647 32 O 3.963996 4.315526 3.019729 4.787488 2.858950 33 H 3.804948 4.062848 2.785538 4.528379 3.386331 34 O 6.525285 6.845995 5.585218 7.342569 4.898383 35 H 7.083926 7.361958 6.091010 7.848637 5.686892 36 O 5.796297 6.369241 4.728945 6.282083 4.539251 21 22 23 24 25 21 C 0.000000 22 C 1.532270 0.000000 23 O 2.459356 1.423040 0.000000 24 H 2.624482 1.954257 0.970227 0.000000 25 H 2.200017 1.100613 2.086067 2.373533 0.000000 26 H 1.096682 2.175136 3.381454 3.528230 2.424341 27 H 1.091988 2.212286 2.664122 2.435272 2.752875 28 H 2.182648 2.869686 2.974142 3.309641 3.925829 29 H 3.273673 2.172031 2.389421 3.351938 2.792412 30 H 3.055559 2.794645 4.130067 4.742825 2.747414 31 H 3.852100 2.823605 3.801343 4.511880 2.514306 32 O 5.237796 5.258594 6.492065 7.198802 5.371190 33 H 6.108487 6.208076 7.431641 8.140977 6.336140 34 O 6.018248 5.403331 6.502487 7.236887 5.135324 35 H 6.988265 6.355027 7.417974 8.163891 6.064636 36 O 6.840931 6.387653 7.297997 8.179037 6.552635 26 27 28 29 30 26 H 0.000000 27 H 1.773056 0.000000 28 H 3.050602 2.418185 0.000000 29 H 3.860163 4.104449 3.407731 0.000000 30 H 2.619494 4.096476 4.363143 3.068345 0.000000 31 H 3.772867 4.802828 5.060945 2.492341 1.784208 32 O 4.710051 6.283737 5.920101 4.842995 2.633622 33 H 5.548889 7.134303 6.674393 5.731218 3.594484 34 O 5.600242 7.059162 7.060953 4.753842 3.001388 35 H 6.556980 8.029765 7.986117 5.596165 3.964998 36 O 6.630267 7.931310 7.106450 5.077289 4.229361 31 32 33 34 35 31 H 0.000000 32 O 3.742294 0.000000 33 H 4.672134 0.971071 0.000000 34 O 2.788154 2.573833 3.094692 0.000000 35 H 3.676007 3.140303 3.410752 0.970886 0.000000 36 O 4.311481 2.614394 2.659621 2.614602 2.642642 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.386614 -1.223746 -0.076878 2 8 0 2.729180 0.148623 -0.548907 3 6 0 2.181939 1.101759 0.383743 4 6 0 1.237051 2.015608 -0.383831 5 8 0 0.177262 1.244943 -0.974601 6 6 0 -1.079562 1.629184 -0.450095 7 7 0 -1.898231 0.414590 -0.254823 8 6 0 -1.354654 -0.856154 -0.267595 9 6 0 -2.087354 -1.981595 -0.088492 10 6 0 -3.525093 -1.856236 0.137482 11 8 0 -4.306656 -2.780076 0.312893 12 7 0 -3.989448 -0.525737 0.119782 13 6 0 -3.257362 0.633583 -0.044776 14 8 0 -3.746062 1.754938 0.007104 15 1 0 -4.981528 -0.395211 0.282826 16 6 0 -1.497127 -3.362310 -0.113217 17 1 0 -1.719678 -3.899511 0.815688 18 1 0 -0.411485 -3.319106 -0.245124 19 1 0 -1.921736 -3.958428 -0.929309 20 1 0 -0.287282 -0.884112 -0.443180 21 6 0 -0.778815 2.399595 0.843352 22 6 0 0.562389 3.065227 0.517842 23 8 0 0.412509 4.240010 -0.271121 24 1 0 -0.134035 4.867911 0.227248 25 1 0 1.156056 3.272871 1.421054 26 1 0 -0.667354 1.695819 1.677011 27 1 0 -1.572497 3.105588 1.096497 28 1 0 -1.615145 2.257514 -1.167697 29 1 0 1.782936 2.512662 -1.191736 30 1 0 1.651978 0.580624 1.188352 31 1 0 3.005610 1.681277 0.814661 32 8 0 2.128388 -1.953034 0.650228 33 1 0 2.216249 -2.918091 0.587595 34 8 0 4.345895 -0.741813 1.140355 35 1 0 5.152216 -1.281932 1.167516 36 8 0 4.053456 -2.028047 -1.117127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3586955 0.1959938 0.1337955 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2003.7814761140 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000308 0.000243 0.001707 Ang= 0.20 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83943035 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001011476 0.000279826 -0.000003443 2 8 -0.000131351 -0.000406816 0.000109555 3 6 0.000008513 0.000686734 0.000058399 4 6 -0.000319889 -0.000265452 -0.000087791 5 8 0.000189474 0.000469674 0.000491116 6 6 -0.000770161 0.000382918 -0.000349291 7 7 0.000324946 -0.000071138 0.000275832 8 6 0.000103831 -0.000370371 -0.000895630 9 6 0.001062995 0.000094259 0.000080871 10 6 -0.002777701 -0.000479319 0.000845741 11 8 0.000941924 0.000181110 -0.000330851 12 7 0.000484052 -0.000230099 -0.000482721 13 6 0.001456028 0.000552072 0.000078245 14 8 -0.000776459 0.000006919 0.000098359 15 1 -0.000106751 0.000008626 0.000166725 16 6 -0.000110042 0.000441980 -0.000217477 17 1 0.000016750 -0.000070811 -0.000054646 18 1 0.000085849 -0.000087524 0.000107837 19 1 0.000070107 -0.000175594 0.000053871 20 1 -0.000358727 0.000189642 0.000306471 21 6 -0.000103122 -0.000456356 -0.000471803 22 6 -0.000059192 0.000431420 0.000349321 23 8 0.000001902 -0.000455162 -0.000430773 24 1 0.000053007 0.000145379 0.000094025 25 1 -0.000002132 -0.000047237 0.000093876 26 1 -0.000087542 -0.000035126 0.000075471 27 1 0.000113764 -0.000052344 0.000229570 28 1 0.000433226 -0.000125373 -0.000024573 29 1 0.000108237 0.000060397 -0.000112208 30 1 -0.000237703 -0.000265454 -0.000072791 31 1 0.000101091 -0.000077825 -0.000004412 32 8 0.000628590 0.000224290 0.000108926 33 1 -0.000277184 -0.000221216 -0.000014992 34 8 0.000869269 -0.000928839 -0.000366714 35 1 -0.000594220 0.000766640 0.000166210 36 8 0.000670096 -0.000099827 0.000129694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777701 RMS 0.000480231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657128 RMS 0.000202510 Search for a local minimum. Step number 8 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.46D-04 DEPred=-2.92D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 2.3969D+00 6.8878D-01 Trust test= 1.19D+00 RLast= 2.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.00485 0.00696 0.00840 0.00890 Eigenvalues --- 0.01052 0.01341 0.01366 0.01434 0.01504 Eigenvalues --- 0.01623 0.01673 0.01743 0.01794 0.02256 Eigenvalues --- 0.02577 0.03073 0.03181 0.03189 0.03689 Eigenvalues --- 0.04402 0.05129 0.05242 0.05516 0.05722 Eigenvalues --- 0.05726 0.05961 0.06077 0.06338 0.06795 Eigenvalues --- 0.07183 0.07243 0.07373 0.07687 0.08196 Eigenvalues --- 0.09025 0.11277 0.11886 0.12960 0.13318 Eigenvalues --- 0.13672 0.14968 0.15623 0.15951 0.15997 Eigenvalues --- 0.16000 0.16003 0.16015 0.16033 0.16250 Eigenvalues --- 0.16881 0.17316 0.18531 0.20347 0.21111 Eigenvalues --- 0.21601 0.22056 0.23017 0.23640 0.24131 Eigenvalues --- 0.24994 0.24997 0.25078 0.25406 0.26832 Eigenvalues --- 0.29347 0.29570 0.30136 0.30868 0.32772 Eigenvalues --- 0.32960 0.34077 0.34110 0.34155 0.34224 Eigenvalues --- 0.34243 0.34279 0.34314 0.34374 0.34453 Eigenvalues --- 0.34579 0.36237 0.36504 0.38813 0.40554 Eigenvalues --- 0.41732 0.42461 0.42794 0.44245 0.44876 Eigenvalues --- 0.45054 0.47376 0.47803 0.48073 0.48509 Eigenvalues --- 0.51217 0.52092 0.53040 0.56148 0.76612 Eigenvalues --- 0.89989 0.91841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.78506868D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80022 1.17598 -0.82688 -0.49436 0.34504 Iteration 1 RMS(Cart)= 0.00808586 RMS(Int)= 0.00011832 Iteration 2 RMS(Cart)= 0.00010058 RMS(Int)= 0.00007929 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01080 -0.00002 0.00652 -0.00416 0.00236 3.01316 R2 3.07258 0.00013 -0.00567 0.00310 -0.00257 3.07001 R3 3.06703 0.00015 -0.00325 0.00177 -0.00147 3.06556 R4 2.78611 -0.00066 0.00042 -0.00067 -0.00025 2.78586 R5 2.72394 -0.00020 -0.00049 0.00015 -0.00033 2.72361 R6 2.87655 -0.00011 -0.00188 0.00164 -0.00025 2.87630 R7 2.06995 0.00005 -0.00048 0.00064 0.00016 2.07011 R8 2.07006 -0.00003 0.00156 -0.00126 0.00030 2.07037 R9 2.71627 -0.00036 0.00584 -0.00435 0.00153 2.71780 R10 2.90912 0.00003 -0.00340 0.00197 -0.00141 2.90771 R11 2.06816 -0.00006 0.00028 -0.00037 -0.00009 2.06807 R12 2.67405 -0.00017 0.00669 -0.00517 0.00151 2.67556 R13 2.79244 -0.00001 -0.00340 0.00180 -0.00160 2.79084 R14 2.90120 -0.00028 0.00206 -0.00184 0.00018 2.90137 R15 2.06716 -0.00020 0.00016 -0.00012 0.00004 2.06720 R16 2.61195 0.00032 0.00183 -0.00097 0.00089 2.61283 R17 2.63162 -0.00009 -0.00237 0.00139 -0.00093 2.63069 R18 2.56024 -0.00015 0.00060 -0.00077 -0.00019 2.56006 R19 2.04483 0.00011 -0.00023 0.00022 -0.00001 2.04482 R20 2.76047 0.00005 0.00274 -0.00193 0.00076 2.76123 R21 2.83796 0.00007 -0.00095 0.00071 -0.00024 2.83772 R22 2.31064 -0.00004 0.00051 -0.00032 0.00019 2.31083 R23 2.66322 0.00009 -0.00602 0.00409 -0.00195 2.66127 R24 2.60964 0.00038 0.00042 0.00011 0.00055 2.61018 R25 1.91585 0.00006 -0.00036 0.00035 -0.00001 1.91584 R26 2.31363 -0.00016 -0.00070 0.00045 -0.00025 2.31337 R27 2.07094 0.00007 -0.00054 0.00041 -0.00014 2.07080 R28 2.06826 -0.00014 0.00139 -0.00114 0.00025 2.06852 R29 2.07152 0.00005 -0.00049 0.00052 0.00003 2.07155 R30 2.89557 0.00018 0.00106 -0.00123 -0.00019 2.89538 R31 2.07243 -0.00010 0.00053 -0.00046 0.00007 2.07250 R32 2.06356 0.00026 -0.00023 0.00034 0.00011 2.06367 R33 2.68916 -0.00043 0.00632 -0.00475 0.00157 2.69072 R34 2.07986 -0.00006 0.00021 -0.00027 -0.00006 2.07980 R35 1.83346 0.00008 -0.00066 0.00063 -0.00003 1.83344 R36 1.83506 0.00020 -0.00203 0.00163 -0.00040 1.83466 R37 1.83471 0.00029 -0.00217 0.00177 -0.00040 1.83431 A1 1.77167 0.00001 0.00181 -0.00107 0.00074 1.77241 A2 1.78269 0.00025 0.00176 -0.00012 0.00163 1.78433 A3 2.03476 -0.00010 -0.00640 0.00384 -0.00256 2.03221 A4 1.82883 -0.00028 0.00070 -0.00281 -0.00207 1.82677 A5 2.00517 0.00020 0.00215 -0.00049 0.00174 2.00691 A6 2.00846 -0.00009 0.00037 0.00007 0.00051 2.00897 A7 2.13475 -0.00000 -0.00561 0.00323 -0.00238 2.13237 A8 1.88217 -0.00023 -0.00065 0.00024 -0.00039 1.88178 A9 1.92236 -0.00017 -0.00259 0.00313 0.00055 1.92290 A10 1.89534 0.00025 0.00963 -0.00811 0.00151 1.89685 A11 1.93446 0.00001 -0.00331 0.00176 -0.00154 1.93292 A12 1.92570 0.00009 -0.00033 0.00091 0.00057 1.92627 A13 1.90342 0.00005 -0.00241 0.00185 -0.00062 1.90280 A14 1.92095 -0.00011 -0.00186 0.00061 -0.00133 1.91961 A15 1.96711 0.00014 0.00085 0.00016 0.00092 1.96803 A16 1.91270 -0.00004 -0.00263 0.00232 -0.00031 1.91239 A17 1.85789 -0.00006 -0.00086 0.00065 -0.00003 1.85786 A18 1.88374 0.00008 -0.00213 0.00162 -0.00057 1.88317 A19 1.91910 -0.00000 0.00665 -0.00537 0.00126 1.92037 A20 1.93578 0.00013 0.00021 -0.00113 -0.00056 1.93521 A21 1.89427 0.00048 -0.00059 0.00048 -0.00014 1.89413 A22 1.84892 0.00006 -0.00259 0.00208 -0.00040 1.84853 A23 1.92589 -0.00003 -0.00370 0.00342 -0.00033 1.92557 A24 1.99288 -0.00061 0.00839 -0.00746 0.00089 1.99377 A25 1.86248 0.00011 0.00139 -0.00026 0.00112 1.86360 A26 1.93945 0.00001 -0.00307 0.00202 -0.00118 1.93826 A27 2.13717 0.00029 0.00372 -0.00236 0.00121 2.13838 A28 2.01682 -0.00041 -0.00071 -0.00001 -0.00088 2.01594 A29 2.12916 0.00012 -0.00266 0.00236 -0.00029 2.12886 A30 2.15293 -0.00011 0.00044 -0.00074 -0.00031 2.15262 A31 1.99674 -0.00023 0.00284 -0.00294 -0.00016 1.99658 A32 2.13347 0.00034 -0.00304 0.00361 0.00050 2.13396 A33 2.07310 0.00013 -0.00057 0.00077 0.00013 2.07323 A34 2.15196 -0.00020 0.00355 -0.00291 0.00063 2.15260 A35 2.05812 0.00007 -0.00289 0.00213 -0.00077 2.05736 A36 2.19748 -0.00003 -0.00102 0.00049 -0.00052 2.19696 A37 1.98599 -0.00002 0.00026 -0.00014 0.00004 1.98603 A38 2.09959 0.00006 0.00089 -0.00029 0.00060 2.10019 A39 2.23875 -0.00002 0.00008 0.00005 0.00019 2.23894 A40 2.02857 0.00013 0.00232 -0.00093 0.00141 2.02997 A41 2.01511 -0.00010 -0.00251 0.00102 -0.00147 2.01364 A42 1.98597 -0.00011 0.00315 -0.00234 0.00045 1.98642 A43 2.14122 -0.00009 0.00022 0.00034 0.00004 2.14126 A44 2.15585 0.00020 -0.00220 0.00223 -0.00049 2.15536 A45 1.93575 0.00005 0.00200 -0.00157 0.00043 1.93618 A46 1.93428 -0.00005 0.00033 -0.00014 0.00018 1.93447 A47 1.93905 -0.00009 -0.00049 0.00035 -0.00015 1.93890 A48 1.89963 0.00002 -0.00079 0.00079 0.00000 1.89964 A49 1.86064 -0.00006 0.00170 -0.00157 0.00012 1.86076 A50 1.89227 0.00014 -0.00279 0.00218 -0.00061 1.89165 A51 1.78287 -0.00008 0.00184 -0.00201 -0.00007 1.78280 A52 1.91593 -0.00001 0.00045 0.00014 0.00059 1.91652 A53 1.95774 0.00003 -0.00216 0.00144 -0.00075 1.95699 A54 1.92975 0.00009 0.00177 -0.00075 0.00103 1.93078 A55 1.98732 -0.00002 -0.00033 -0.00015 -0.00052 1.98681 A56 1.88866 -0.00001 -0.00137 0.00116 -0.00021 1.88845 A57 1.78426 -0.00004 0.00301 -0.00247 0.00068 1.78494 A58 1.85907 -0.00006 -0.00017 0.00003 -0.00018 1.85889 A59 1.95293 0.00007 -0.00195 0.00210 0.00007 1.95300 A60 1.96515 0.00001 0.00037 -0.00063 -0.00031 1.96484 A61 1.96033 -0.00002 0.00185 -0.00140 0.00041 1.96074 A62 1.93483 0.00004 -0.00279 0.00216 -0.00060 1.93423 A63 1.88474 0.00018 -0.00380 0.00306 -0.00074 1.88400 A64 1.92506 0.00004 0.00452 -0.00476 -0.00024 1.92482 A65 1.92480 -0.00018 0.00557 -0.00653 -0.00097 1.92384 D1 1.07608 -0.00023 0.00335 -0.00040 0.00297 1.07905 D2 -0.81010 -0.00000 0.00156 0.00294 0.00448 -0.80562 D3 -3.01496 -0.00003 0.00370 0.00050 0.00419 -3.01077 D4 2.63822 -0.00023 -0.02229 -0.00291 -0.02519 2.61302 D5 -1.79483 -0.00004 -0.01962 -0.00420 -0.02379 -1.81863 D6 0.42655 -0.00023 -0.01688 -0.00665 -0.02357 0.40298 D7 -2.54242 0.00054 0.02887 0.00877 0.03764 -2.50478 D8 1.89881 0.00053 0.02615 0.01079 0.03691 1.93572 D9 -0.32055 0.00054 0.02230 0.01360 0.03594 -0.28462 D10 -2.80322 0.00001 0.01074 -0.00432 0.00644 -2.79678 D11 -0.69018 -0.00022 0.00484 -0.00015 0.00465 -0.68553 D12 1.39312 -0.00011 0.00611 -0.00099 0.00514 1.39826 D13 1.04906 -0.00019 0.00139 0.00405 0.00538 1.05444 D14 3.12006 -0.00026 -0.00041 0.00538 0.00504 3.12510 D15 -1.01995 -0.00020 0.00681 0.00028 0.00708 -1.01287 D16 -1.05642 0.00015 0.00692 -0.00100 0.00588 -1.05054 D17 1.01459 0.00009 0.00513 0.00034 0.00553 1.02012 D18 -3.12542 0.00015 0.01234 -0.00477 0.00757 -3.11785 D19 3.11655 0.00003 0.01245 -0.00509 0.00730 3.12385 D20 -1.09563 -0.00004 0.01066 -0.00375 0.00695 -1.08868 D21 1.04755 0.00002 0.01787 -0.00886 0.00899 1.05654 D22 2.05056 0.00002 0.00211 -0.00100 0.00111 2.05167 D23 -0.08631 -0.00004 0.00270 -0.00195 0.00078 -0.08553 D24 -2.14592 -0.00005 -0.00353 0.00315 -0.00038 -2.14630 D25 -1.67485 0.00009 -0.00149 0.00245 0.00098 -1.67388 D26 2.54333 0.00012 -0.00318 0.00426 0.00109 2.54442 D27 0.42637 0.00008 0.00153 0.00035 0.00190 0.42827 D28 0.43262 -0.00001 -0.00384 0.00373 -0.00014 0.43247 D29 -1.63238 0.00003 -0.00553 0.00554 -0.00003 -1.63242 D30 2.53384 -0.00002 -0.00082 0.00163 0.00078 2.53462 D31 2.46874 0.00005 -0.00346 0.00325 -0.00019 2.46855 D32 0.40374 0.00008 -0.00515 0.00507 -0.00008 0.40366 D33 -1.71322 0.00004 -0.00044 0.00116 0.00074 -1.71248 D34 -2.44863 0.00042 -0.00803 0.00631 -0.00169 -2.45031 D35 -0.30137 0.00000 0.00016 -0.00112 -0.00093 -0.30230 D36 1.79947 0.00003 -0.00723 0.00442 -0.00277 1.79671 D37 0.26129 0.00007 -0.01089 0.00566 -0.00521 0.25607 D38 -2.88945 0.00006 -0.00322 0.00458 0.00143 -2.88803 D39 -1.79652 0.00005 -0.01247 0.00733 -0.00517 -1.80168 D40 1.33593 0.00003 -0.00481 0.00625 0.00147 1.33740 D41 2.33676 0.00035 -0.01479 0.00980 -0.00506 2.33170 D42 -0.81398 0.00034 -0.00713 0.00873 0.00158 -0.81240 D43 0.56088 -0.00004 -0.00310 0.00370 0.00067 0.56155 D44 -1.48710 -0.00010 -0.00629 0.00553 -0.00073 -1.48782 D45 2.69575 -0.00010 -0.00344 0.00302 -0.00037 2.69537 D46 2.64444 0.00024 -0.00065 0.00137 0.00075 2.64518 D47 0.59646 0.00018 -0.00385 0.00320 -0.00065 0.59581 D48 -1.50388 0.00018 -0.00099 0.00069 -0.00030 -1.50418 D49 -1.53112 -0.00005 0.00475 -0.00280 0.00196 -1.52916 D50 2.70409 -0.00010 0.00156 -0.00097 0.00056 2.70465 D51 0.60375 -0.00010 0.00441 -0.00347 0.00091 0.60466 D52 3.13970 0.00004 0.00956 -0.00280 0.00681 -3.13668 D53 -0.01169 -0.00002 0.02080 -0.01143 0.00946 -0.00223 D54 0.00783 0.00006 0.00137 -0.00164 -0.00026 0.00758 D55 3.13964 -0.00000 0.01261 -0.01027 0.00239 -3.14115 D56 3.13083 -0.00025 -0.00263 -0.00230 -0.00474 3.12609 D57 -0.02831 0.00031 -0.01591 0.01143 -0.00445 -0.03276 D58 -0.01987 -0.00026 0.00527 -0.00340 0.00187 -0.01800 D59 3.10418 0.00030 -0.00802 0.01033 0.00216 3.10634 D60 -0.00588 0.00034 -0.00285 0.00633 0.00350 -0.00239 D61 3.13302 0.00021 0.00303 -0.00035 0.00272 3.13574 D62 -3.13694 0.00041 -0.01507 0.01566 0.00065 -3.13629 D63 0.00197 0.00028 -0.00918 0.00898 -0.00013 0.00184 D64 3.14083 0.00036 0.01456 -0.00124 0.01325 -3.12910 D65 0.01630 -0.00049 -0.00239 -0.00548 -0.00788 0.00843 D66 0.00178 0.00049 0.00889 0.00509 0.01398 0.01577 D67 -3.12275 -0.00036 -0.00807 0.00084 -0.00714 -3.12989 D68 2.15886 0.00008 -0.00010 0.00246 0.00237 2.16123 D69 0.04681 0.00006 -0.00066 0.00261 0.00195 0.04876 D70 -2.05815 -0.00003 0.00298 -0.00029 0.00270 -2.05544 D71 -0.98540 -0.00006 0.00578 -0.00417 0.00160 -0.98380 D72 -3.09745 -0.00008 0.00521 -0.00402 0.00118 -3.09627 D73 1.08078 -0.00016 0.00886 -0.00692 0.00193 1.08271 D74 -0.03314 0.00030 0.01044 0.00034 0.01071 -0.02243 D75 -3.13054 0.00018 0.01064 -0.00392 0.00671 -3.12383 D76 3.12446 -0.00049 -0.00540 -0.00365 -0.00911 3.11534 D77 0.02706 -0.00062 -0.00520 -0.00791 -0.01312 0.01394 D78 0.03470 0.00006 -0.01166 0.00396 -0.00772 0.02699 D79 -3.08918 -0.00049 0.00195 -0.00988 -0.00801 -3.09719 D80 3.13239 0.00019 -0.01185 0.00815 -0.00368 3.12870 D81 0.00851 -0.00037 0.00176 -0.00569 -0.00398 0.00452 D82 -0.58913 0.00003 0.00244 -0.00300 -0.00061 -0.58974 D83 1.39896 -0.00006 0.00405 -0.00460 -0.00057 1.39839 D84 -2.68520 -0.00002 0.00208 -0.00333 -0.00130 -2.68650 D85 1.44889 0.00002 0.00471 -0.00422 0.00048 1.44938 D86 -2.84620 -0.00007 0.00631 -0.00582 0.00052 -2.84568 D87 -0.64718 -0.00003 0.00435 -0.00454 -0.00021 -0.64739 D88 -2.70368 0.00006 0.00400 -0.00338 0.00062 -2.70307 D89 -0.71559 -0.00003 0.00561 -0.00497 0.00065 -0.71494 D90 1.48343 0.00001 0.00364 -0.00370 -0.00008 1.48335 D91 2.98834 0.00003 -0.00023 0.00047 0.00030 2.98864 D92 1.04634 0.00010 -0.00388 0.00368 -0.00026 1.04609 D93 -1.16637 0.00009 -0.00438 0.00431 -0.00008 -1.16646 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.056304 0.001800 NO RMS Displacement 0.008103 0.001200 NO Predicted change in Energy=-8.678280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.222517 0.161874 -0.032286 2 8 0 0.194736 0.355698 1.550139 3 6 0 1.397786 0.362348 2.343797 4 6 0 1.006217 0.071460 3.785590 5 8 0 0.374838 -1.217782 3.872932 6 6 0 1.128758 -2.094563 4.689927 7 7 0 1.110886 -3.438327 4.077502 8 6 0 0.707426 -3.655332 2.772951 9 6 0 0.679275 -4.880960 2.196478 10 6 0 1.097302 -6.038675 2.983880 11 8 0 1.134734 -7.196332 2.591757 12 7 0 1.482718 -5.720977 4.300611 13 6 0 1.531710 -4.478327 4.901669 14 8 0 1.925598 -4.296664 6.046430 15 1 0 1.795367 -6.494673 4.876351 16 6 0 0.234176 -5.117538 0.781949 17 1 0 1.014051 -5.628759 0.206387 18 1 0 -0.008170 -4.171926 0.286710 19 1 0 -0.652208 -5.761724 0.749829 20 1 0 0.405748 -2.760981 2.243791 21 6 0 2.527182 -1.470233 4.798990 22 6 0 2.216945 0.028800 4.734221 23 8 0 1.771430 0.549272 5.982431 24 1 0 2.474516 0.403883 6.634999 25 1 0 3.063642 0.614870 4.345755 26 1 0 3.138476 -1.775655 3.941186 27 1 0 3.043665 -1.774976 5.711647 28 1 0 0.663234 -2.190399 5.675195 29 1 0 0.287402 0.821911 4.128793 30 1 0 2.099557 -0.392389 1.972431 31 1 0 1.863277 1.351169 2.267186 32 8 0 0.874198 -1.320148 -0.167118 33 1 0 0.539082 -1.764054 -0.962863 34 8 0 1.407735 1.174172 -0.481860 35 1 0 1.188108 1.592588 -1.329743 36 8 0 -1.058375 0.345530 -0.738611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.594494 0.000000 3 C 2.658425 1.441272 0.000000 4 C 3.898531 2.395106 1.522074 0.000000 5 O 4.144561 2.811342 2.425178 1.438198 0.000000 6 C 5.311505 4.090775 3.407802 2.350425 1.415847 7 N 5.535432 4.649895 4.187264 3.523460 2.348284 8 C 4.761885 4.224509 4.099088 3.873460 2.694851 9 C 5.532286 5.298596 5.294359 5.211394 4.040056 10 C 6.950490 6.615001 6.439961 6.163180 4.955136 11 O 7.865173 7.681258 7.567320 7.366312 6.161324 12 N 7.414178 6.793377 6.390867 5.834777 4.657153 13 C 6.898505 6.032250 5.476566 4.714057 3.609405 14 O 7.728509 6.697536 5.974485 5.003716 4.075349 15 H 8.418919 7.781600 7.320563 6.702732 5.556108 16 C 5.341845 5.527023 5.815712 6.045131 4.978158 17 H 5.849352 6.187946 6.372530 6.730769 5.771383 18 H 4.351643 4.704977 5.173777 5.592626 4.662044 19 H 6.038698 6.227413 6.651878 6.781759 5.608566 20 H 3.709068 3.199902 3.278617 3.280309 2.244219 21 C 5.596113 4.396516 3.265250 2.391052 2.356672 22 C 5.168660 3.786102 2.548804 1.538695 2.385193 23 O 6.223025 4.708359 3.662541 2.374862 3.085926 24 H 7.041503 5.572748 4.424420 3.222661 3.829812 25 H 5.238745 4.014132 2.616616 2.200472 3.288137 26 H 5.295783 4.350330 3.186331 2.825345 2.820209 27 H 6.686033 5.474880 4.315030 3.357115 3.288462 28 H 6.188923 4.870132 4.260786 2.967196 2.068165 29 H 4.213602 2.622098 2.151828 1.094377 2.057537 30 H 2.801674 2.089571 1.095456 2.167509 2.695892 31 H 3.064978 2.071025 1.095590 2.162813 3.375408 32 O 1.624579 2.493813 3.067513 4.192601 4.072081 33 H 2.162264 3.305617 4.024048 5.112253 4.869323 34 O 1.622223 2.504054 2.939982 4.425869 5.074695 35 H 2.159329 3.287918 3.879736 5.339807 5.968870 36 O 1.474214 2.609362 3.941351 4.980567 5.075862 6 7 8 9 10 6 C 0.000000 7 N 1.476850 0.000000 8 C 2.507652 1.382652 0.000000 9 C 3.766076 2.409509 1.354724 0.000000 10 C 4.297395 2.820993 2.424215 1.461182 0.000000 11 O 5.516376 4.041115 3.571290 2.392622 1.222838 12 N 3.664387 2.323473 2.683601 2.403856 1.408282 13 C 2.426836 1.392100 2.426563 2.864754 2.510241 14 O 2.706345 2.297210 3.551186 4.088625 3.619377 15 H 4.454222 3.232325 3.697265 3.321363 2.068012 16 C 5.021050 3.801190 2.515174 1.501657 2.538106 17 H 5.710152 4.448922 3.252027 2.152148 2.808813 18 H 4.999636 4.020020 2.638245 2.150005 3.461437 19 H 5.669593 4.424939 3.221570 2.154388 2.851048 20 H 2.636368 2.078104 1.082073 2.138075 3.430635 21 C 1.535341 2.529789 3.491562 4.671283 5.119555 22 C 2.386375 3.698056 4.438249 5.736751 6.413388 23 O 3.012218 4.468335 5.395513 6.709222 7.269581 24 H 3.440437 4.812780 5.874968 7.131124 7.532194 25 H 3.347127 4.507064 5.124460 6.364648 7.070421 26 H 2.168244 2.625677 3.287547 4.328348 4.822465 27 H 2.193837 3.028663 4.198773 5.252989 5.422930 28 H 1.093915 2.076136 3.251308 4.397823 4.716017 29 H 3.086839 4.339399 4.696853 6.034082 7.002457 30 H 3.350319 3.832302 3.636710 4.713244 5.823066 31 H 4.275777 5.175192 5.163026 6.343996 7.463924 32 O 4.924978 4.749685 3.758311 4.278313 5.678298 33 H 5.693065 5.341857 4.190653 4.440292 5.844722 34 O 6.124528 6.492384 5.865861 6.660989 8.008301 35 H 7.059393 7.386093 6.678609 7.389179 8.766514 36 O 6.340870 6.497555 5.608566 6.241023 7.698179 11 12 13 14 15 11 O 0.000000 12 N 2.284283 0.000000 13 C 3.588988 1.381249 0.000000 14 O 4.579117 2.296235 1.224184 0.000000 15 H 2.479543 1.013821 2.033669 2.493449 0.000000 16 C 2.899620 3.782060 4.366266 5.590126 4.593250 17 H 2.856894 4.121993 4.861804 6.059002 4.813401 18 H 3.970705 4.553428 4.874726 6.076956 5.450936 19 H 2.940061 4.143383 4.863577 6.070047 4.853455 20 H 4.508308 3.761907 3.358776 4.373595 4.775130 21 C 6.292774 4.405464 3.170195 3.147495 5.078045 22 C 7.613401 5.812662 4.561993 4.529505 6.538626 23 O 8.479177 6.498299 5.148035 4.848810 7.130298 24 H 8.712411 6.629249 5.265861 4.768949 7.151515 25 H 8.234809 6.530262 5.347571 5.320772 7.241247 26 H 5.934618 4.293750 3.287653 3.501231 4.994758 27 H 6.539789 4.471969 3.201591 2.778681 4.952930 28 H 5.898243 3.876341 2.566556 2.483492 4.521798 29 H 8.208086 6.653396 5.498924 5.706210 7.507677 30 H 6.899862 5.847629 5.059425 5.645450 6.764848 31 H 8.584632 7.368507 6.405736 6.795925 8.268591 32 O 6.496831 6.300650 6.008246 6.969453 7.284288 33 H 6.519185 6.652206 6.537991 7.580682 7.619281 34 O 8.921154 8.391706 7.806952 8.533276 9.363326 35 H 9.624247 9.234496 8.706582 9.467582 10.212158 36 O 8.531165 8.285736 7.860718 8.745904 9.298388 16 17 18 19 20 16 C 0.000000 17 H 1.095821 0.000000 18 H 1.094611 1.781502 0.000000 19 H 1.096214 1.757677 1.776717 0.000000 20 H 2.778449 3.570041 2.447909 3.515061 0.000000 21 C 5.890444 6.377688 5.838478 6.702322 3.563082 22 C 6.785029 7.345489 6.509807 7.591943 4.155184 23 O 7.843526 8.491430 7.609069 8.548849 5.176900 24 H 8.352449 8.936039 8.209905 9.078896 5.794729 25 H 7.318954 7.766472 6.987510 8.209701 4.783203 26 H 5.439110 5.771336 5.385043 6.359465 3.364494 27 H 6.585429 7.019891 6.670008 7.360250 4.467308 28 H 5.718049 6.469409 5.780398 6.224466 3.488036 29 H 6.817716 7.584486 6.307723 7.459525 4.050229 30 H 5.217655 5.631768 4.644251 6.156032 2.924527 31 H 6.834037 7.327173 6.158667 7.695667 4.362880 32 O 3.966173 4.327030 3.019466 4.785218 2.847443 33 H 3.792518 4.065549 2.767448 4.509308 3.360695 34 O 6.523808 6.848981 5.583570 7.339420 4.890663 35 H 7.098945 7.384974 6.105213 7.861126 5.686458 36 O 5.816176 6.393755 4.749908 6.299126 4.548493 21 22 23 24 25 21 C 0.000000 22 C 1.532169 0.000000 23 O 2.459694 1.423870 0.000000 24 H 2.624122 1.954479 0.970213 0.000000 25 H 2.200197 1.100582 2.086343 2.373231 0.000000 26 H 1.096718 2.175817 3.382423 3.528153 2.425672 27 H 1.092047 2.211885 2.663463 2.433914 2.752712 28 H 2.181898 2.867803 2.971244 3.306398 3.924144 29 H 3.274096 2.172258 2.390114 3.352505 2.792392 30 H 3.055167 2.796188 4.132130 4.744912 2.752580 31 H 3.848521 2.821348 3.801911 4.510960 2.510670 32 O 5.236135 5.257923 6.489739 7.197368 5.376243 33 H 6.102280 6.203734 7.423427 8.134702 6.341460 34 O 6.011107 5.401314 6.504601 7.237475 5.134268 35 H 6.981071 6.346306 7.409228 8.155059 6.056801 36 O 6.842385 6.385916 7.295321 8.176482 6.550904 26 27 28 29 30 26 H 0.000000 27 H 1.772998 0.000000 28 H 3.050512 2.416684 0.000000 29 H 3.861498 4.104417 3.406849 0.000000 30 H 2.620835 4.096905 4.359625 3.067300 0.000000 31 H 3.769010 4.799001 5.059381 2.495812 1.784013 32 O 4.713025 6.282781 5.910539 4.836073 2.634371 33 H 5.550377 7.128965 6.652894 5.716251 3.596178 34 O 5.591089 7.052182 7.055774 4.757873 2.992703 35 H 6.552227 8.022765 7.978448 5.585770 3.959195 36 O 6.634266 7.932787 7.108571 5.072443 4.226914 31 32 33 34 35 31 H 0.000000 32 O 3.747005 0.000000 33 H 4.678816 0.970858 0.000000 34 O 2.792149 2.570089 3.101467 0.000000 35 H 3.667701 3.151867 3.438442 0.970677 0.000000 36 O 4.310704 2.614561 2.655655 2.614243 2.636527 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.386828 -1.227294 -0.074760 2 8 0 2.736309 0.148943 -0.549322 3 6 0 2.186037 1.099764 0.383633 4 6 0 1.241511 2.013085 -0.384757 5 8 0 0.180273 1.240454 -0.972319 6 6 0 -1.076321 1.628115 -0.447618 7 7 0 -1.896216 0.415866 -0.249350 8 6 0 -1.356818 -0.857130 -0.265414 9 6 0 -2.093950 -1.980286 -0.090959 10 6 0 -3.532658 -1.850619 0.128950 11 8 0 -4.315438 -2.771943 0.312661 12 7 0 -3.990843 -0.518981 0.120959 13 6 0 -3.254519 0.638376 -0.040918 14 8 0 -3.740095 1.760906 0.011710 15 1 0 -4.981956 -0.383810 0.286049 16 6 0 -1.509241 -3.363211 -0.115653 17 1 0 -1.739245 -3.902158 0.810337 18 1 0 -0.422576 -3.324306 -0.241433 19 1 0 -1.931247 -3.955330 -0.936013 20 1 0 -0.288874 -0.887885 -0.436972 21 6 0 -0.772883 2.401806 0.843351 22 6 0 0.568403 3.065133 0.513968 23 8 0 0.418022 4.238095 -0.279095 24 1 0 -0.127641 4.867402 0.218437 25 1 0 1.163410 3.276036 1.415503 26 1 0 -0.662175 1.700774 1.679466 27 1 0 -1.565466 3.109825 1.094520 28 1 0 -1.610588 2.256612 -1.166089 29 1 0 1.786977 2.506258 -1.195255 30 1 0 1.653562 0.577208 1.185773 31 1 0 3.007229 1.679812 0.818957 32 8 0 2.121835 -1.956557 0.637436 33 1 0 2.197633 -2.920721 0.552539 34 8 0 4.333643 -0.754132 1.154575 35 1 0 5.153141 -1.274224 1.166464 36 8 0 4.062631 -2.026327 -1.113098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3588284 0.1958560 0.1337441 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2003.7659188801 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000041 0.000199 0.000803 Ang= -0.09 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83950236 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001429749 0.000702068 0.000895290 2 8 0.000052840 -0.000368070 -0.000320844 3 6 0.000160738 0.000556734 0.000182970 4 6 -0.000736482 -0.000657063 -0.000301139 5 8 0.000492173 0.000480339 0.000728263 6 6 -0.000915033 0.001207578 -0.000581572 7 7 0.000023689 -0.000365024 0.000006875 8 6 0.000276268 -0.000204534 -0.000724900 9 6 0.000321487 -0.000184793 0.000460290 10 6 -0.000256561 -0.000174911 -0.000532258 11 8 -0.000124780 0.000103762 0.000048025 12 7 0.000056938 -0.000060054 0.000337768 13 6 0.001206158 0.000199985 0.000034176 14 8 -0.000576407 0.000019124 0.000265852 15 1 -0.000151313 -0.000093851 0.000077021 16 6 -0.000278616 0.000558951 -0.000292011 17 1 0.000058166 -0.000072463 -0.000016553 18 1 0.000113136 -0.000137917 0.000152185 19 1 0.000076961 -0.000197368 0.000023568 20 1 -0.000330288 0.000186770 0.000291686 21 6 -0.000084877 -0.000590383 -0.000348384 22 6 -0.000027532 0.000678593 0.000785454 23 8 0.000156891 -0.000651978 -0.000800895 24 1 0.000053418 0.000156874 0.000140118 25 1 0.000008360 -0.000079958 0.000092519 26 1 -0.000137304 0.000025839 0.000058891 27 1 0.000130979 -0.000047130 0.000187679 28 1 0.000379490 -0.000201557 -0.000059400 29 1 0.000172085 0.000115404 -0.000025436 30 1 -0.000230781 -0.000206400 -0.000102464 31 1 -0.000078340 -0.000094952 -0.000067645 32 8 0.000820043 -0.000285050 0.000146912 33 1 -0.000254903 -0.000233862 -0.000249403 34 8 0.001121097 -0.000724002 -0.000410515 35 1 -0.000592284 0.000769277 -0.000027701 36 8 0.000524333 -0.000129979 -0.000054421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429749 RMS 0.000434044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826365 RMS 0.000206979 Search for a local minimum. Step number 9 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -7.20D-05 DEPred=-8.68D-05 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 2.3969D+00 2.6603D-01 Trust test= 8.30D-01 RLast= 8.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00489 0.00664 0.00780 0.00845 Eigenvalues --- 0.01015 0.01341 0.01389 0.01426 0.01505 Eigenvalues --- 0.01618 0.01671 0.01790 0.02124 0.02468 Eigenvalues --- 0.03039 0.03177 0.03182 0.03683 0.03788 Eigenvalues --- 0.04461 0.05093 0.05245 0.05518 0.05651 Eigenvalues --- 0.05761 0.05938 0.06113 0.06369 0.06795 Eigenvalues --- 0.07191 0.07254 0.07363 0.07718 0.08212 Eigenvalues --- 0.09023 0.11282 0.11929 0.13099 0.13431 Eigenvalues --- 0.13693 0.15068 0.15588 0.15978 0.15997 Eigenvalues --- 0.16000 0.16005 0.16019 0.16037 0.16183 Eigenvalues --- 0.16902 0.17397 0.18586 0.20219 0.21071 Eigenvalues --- 0.21588 0.22098 0.23029 0.23757 0.24267 Eigenvalues --- 0.24996 0.25010 0.25064 0.25445 0.26866 Eigenvalues --- 0.29425 0.29676 0.30151 0.30863 0.32865 Eigenvalues --- 0.32985 0.34075 0.34104 0.34157 0.34239 Eigenvalues --- 0.34244 0.34279 0.34310 0.34369 0.34460 Eigenvalues --- 0.34583 0.36503 0.37132 0.38811 0.40713 Eigenvalues --- 0.41763 0.42504 0.42796 0.44227 0.44938 Eigenvalues --- 0.45694 0.47429 0.47798 0.48073 0.48783 Eigenvalues --- 0.51217 0.52506 0.53245 0.56225 0.76484 Eigenvalues --- 0.90064 0.91848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.33705789D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35967 -0.33086 0.39135 -0.34626 -0.23212 RFO-DIIS coefs: 0.15821 Iteration 1 RMS(Cart)= 0.00684530 RMS(Int)= 0.00012258 Iteration 2 RMS(Cart)= 0.00012362 RMS(Int)= 0.00003766 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01316 -0.00031 0.00498 -0.00325 0.00174 3.01490 R2 3.07001 0.00071 -0.00485 0.00324 -0.00161 3.06840 R3 3.06556 0.00054 -0.00284 0.00207 -0.00077 3.06478 R4 2.78586 -0.00045 -0.00000 -0.00035 -0.00035 2.78551 R5 2.72361 -0.00019 -0.00048 0.00015 -0.00034 2.72327 R6 2.87630 0.00003 -0.00082 0.00065 -0.00018 2.87613 R7 2.07011 0.00003 -0.00007 0.00022 0.00016 2.07027 R8 2.07037 -0.00011 0.00095 -0.00081 0.00014 2.07051 R9 2.71780 -0.00062 0.00406 -0.00331 0.00076 2.71856 R10 2.90771 0.00023 -0.00287 0.00214 -0.00073 2.90699 R11 2.06807 -0.00004 0.00004 -0.00014 -0.00010 2.06797 R12 2.67556 -0.00047 0.00451 -0.00392 0.00059 2.67616 R13 2.79084 0.00032 -0.00316 0.00229 -0.00087 2.78997 R14 2.90137 -0.00030 0.00128 -0.00147 -0.00020 2.90118 R15 2.06720 -0.00020 0.00013 -0.00025 -0.00013 2.06707 R16 2.61283 0.00008 0.00152 -0.00081 0.00073 2.61356 R17 2.63069 0.00026 -0.00179 0.00122 -0.00055 2.63014 R18 2.56006 -0.00015 0.00006 -0.00024 -0.00018 2.55987 R19 2.04482 0.00010 -0.00014 0.00026 0.00012 2.04494 R20 2.76123 -0.00007 0.00192 -0.00143 0.00047 2.76170 R21 2.83772 0.00011 -0.00068 0.00064 -0.00004 2.83768 R22 2.31083 -0.00012 0.00041 -0.00032 0.00008 2.31091 R23 2.66127 0.00054 -0.00454 0.00347 -0.00109 2.66018 R24 2.61018 0.00028 0.00062 -0.00003 0.00059 2.61078 R25 1.91584 0.00007 -0.00018 0.00022 0.00004 1.91588 R26 2.31337 0.00007 -0.00054 0.00036 -0.00018 2.31319 R27 2.07080 0.00008 -0.00038 0.00034 -0.00004 2.07076 R28 2.06852 -0.00021 0.00090 -0.00094 -0.00003 2.06848 R29 2.07155 0.00005 -0.00022 0.00031 0.00009 2.07164 R30 2.89538 0.00012 0.00016 -0.00014 0.00001 2.89539 R31 2.07250 -0.00013 0.00032 -0.00038 -0.00005 2.07244 R32 2.06367 0.00023 -0.00010 0.00039 0.00030 2.06396 R33 2.69072 -0.00083 0.00435 -0.00378 0.00058 2.69130 R34 2.07980 -0.00007 0.00005 -0.00015 -0.00009 2.07971 R35 1.83344 0.00011 -0.00032 0.00036 0.00003 1.83347 R36 1.83466 0.00040 -0.00133 0.00126 -0.00008 1.83458 R37 1.83431 0.00049 -0.00142 0.00142 0.00000 1.83431 A1 1.77241 0.00017 0.00114 0.00019 0.00133 1.77374 A2 1.78433 0.00036 0.00170 0.00079 0.00248 1.78681 A3 2.03221 -0.00004 -0.00508 0.00298 -0.00210 2.03011 A4 1.82677 -0.00040 -0.00104 -0.00199 -0.00302 1.82375 A5 2.00691 0.00009 0.00244 -0.00094 0.00153 2.00844 A6 2.00897 -0.00016 0.00095 -0.00111 -0.00013 2.00883 A7 2.13237 0.00025 -0.00452 0.00288 -0.00164 2.13072 A8 1.88178 -0.00007 -0.00034 -0.00016 -0.00050 1.88128 A9 1.92290 -0.00022 -0.00002 -0.00045 -0.00047 1.92243 A10 1.89685 0.00009 0.00489 -0.00335 0.00154 1.89839 A11 1.93292 0.00009 -0.00245 0.00114 -0.00131 1.93161 A12 1.92627 0.00004 0.00000 0.00081 0.00080 1.92707 A13 1.90280 0.00007 -0.00187 0.00189 -0.00001 1.90279 A14 1.91961 0.00002 -0.00152 0.00068 -0.00088 1.91873 A15 1.96803 0.00008 0.00089 0.00016 0.00101 1.96904 A16 1.91239 -0.00004 -0.00142 0.00103 -0.00041 1.91198 A17 1.85786 -0.00010 -0.00030 -0.00003 -0.00024 1.85762 A18 1.88317 0.00007 -0.00182 0.00178 -0.00007 1.88310 A19 1.92037 -0.00003 0.00413 -0.00357 0.00056 1.92092 A20 1.93521 0.00022 -0.00053 -0.00003 -0.00040 1.93481 A21 1.89413 0.00047 -0.00107 0.00220 0.00112 1.89524 A22 1.84853 0.00012 -0.00153 0.00141 -0.00007 1.84846 A23 1.92557 -0.00003 -0.00216 0.00258 0.00041 1.92597 A24 1.99377 -0.00066 0.00515 -0.00573 -0.00060 1.99317 A25 1.86360 0.00006 0.00155 -0.00109 0.00045 1.86405 A26 1.93826 0.00006 -0.00210 0.00094 -0.00123 1.93703 A27 2.13838 0.00002 0.00223 -0.00099 0.00112 2.13950 A28 2.01594 -0.00020 -0.00045 -0.00061 -0.00118 2.01476 A29 2.12886 0.00017 -0.00151 0.00159 0.00005 2.12891 A30 2.15262 -0.00006 0.00007 -0.00056 -0.00049 2.15213 A31 1.99658 -0.00025 0.00129 -0.00195 -0.00070 1.99588 A32 2.13396 0.00031 -0.00124 0.00247 0.00119 2.13516 A33 2.07323 0.00016 -0.00026 0.00061 0.00033 2.07356 A34 2.15260 -0.00030 0.00231 -0.00218 0.00012 2.15271 A35 2.05736 0.00014 -0.00199 0.00155 -0.00045 2.05691 A36 2.19696 -0.00002 -0.00098 0.00056 -0.00045 2.19650 A37 1.98603 -0.00002 0.00013 -0.00006 -0.00000 1.98603 A38 2.10019 0.00004 0.00094 -0.00047 0.00043 2.10062 A39 2.23894 -0.00010 0.00029 -0.00030 0.00000 2.23894 A40 2.02997 0.00003 0.00223 -0.00113 0.00111 2.03108 A41 2.01364 0.00008 -0.00248 0.00152 -0.00095 2.01269 A42 1.98642 -0.00016 0.00174 -0.00138 0.00021 1.98663 A43 2.14126 -0.00001 0.00044 -0.00024 -0.00003 2.14123 A44 2.15536 0.00018 -0.00168 0.00176 -0.00015 2.15522 A45 1.93618 -0.00004 0.00119 -0.00110 0.00009 1.93627 A46 1.93447 -0.00007 0.00039 -0.00039 0.00000 1.93447 A47 1.93890 -0.00002 -0.00028 0.00028 -0.00000 1.93890 A48 1.89964 0.00005 -0.00037 0.00047 0.00010 1.89973 A49 1.86076 -0.00005 0.00095 -0.00113 -0.00018 1.86058 A50 1.89165 0.00015 -0.00192 0.00191 -0.00001 1.89164 A51 1.78280 -0.00015 0.00080 -0.00128 -0.00044 1.78235 A52 1.91652 -0.00000 0.00097 -0.00060 0.00037 1.91689 A53 1.95699 0.00008 -0.00164 0.00114 -0.00052 1.95647 A54 1.93078 0.00009 0.00167 -0.00079 0.00088 1.93167 A55 1.98681 -0.00001 -0.00074 0.00045 -0.00031 1.98650 A56 1.88845 -0.00001 -0.00088 0.00091 0.00004 1.88849 A57 1.78494 -0.00009 0.00198 -0.00186 0.00019 1.78513 A58 1.85889 -0.00003 -0.00007 -0.00030 -0.00039 1.85850 A59 1.95300 0.00009 -0.00083 0.00116 0.00029 1.95329 A60 1.96484 -0.00003 -0.00016 -0.00023 -0.00041 1.96443 A61 1.96074 0.00001 0.00114 -0.00068 0.00044 1.96118 A62 1.93423 0.00004 -0.00184 0.00169 -0.00013 1.93409 A63 1.88400 0.00025 -0.00254 0.00251 -0.00003 1.88397 A64 1.92482 -0.00001 0.00236 -0.00325 -0.00089 1.92392 A65 1.92384 -0.00022 0.00237 -0.00438 -0.00200 1.92183 D1 1.07905 -0.00028 0.00310 -0.00127 0.00184 1.08088 D2 -0.80562 -0.00001 0.00338 0.00057 0.00394 -0.80168 D3 -3.01077 -0.00006 0.00403 -0.00051 0.00352 -3.00725 D4 2.61302 -0.00015 -0.02573 -0.00170 -0.02743 2.58559 D5 -1.81863 0.00017 -0.02384 -0.00137 -0.02520 -1.84382 D6 0.40298 -0.00028 -0.02165 -0.00502 -0.02669 0.37628 D7 -2.50478 0.00050 0.03626 0.00838 0.04464 -2.46014 D8 1.93572 0.00031 0.03479 0.00851 0.04329 1.97901 D9 -0.28462 0.00062 0.03168 0.01207 0.04376 -0.24086 D10 -2.79678 -0.00013 0.00745 -0.00456 0.00290 -2.79388 D11 -0.68553 -0.00020 0.00427 -0.00354 0.00070 -0.68482 D12 1.39826 -0.00019 0.00490 -0.00355 0.00136 1.39962 D13 1.05444 -0.00011 0.00622 -0.00444 0.00176 1.05620 D14 3.12510 -0.00018 0.00539 -0.00391 0.00150 3.12660 D15 -1.01287 -0.00018 0.01027 -0.00765 0.00262 -1.01024 D16 -1.05054 0.00015 0.00791 -0.00446 0.00343 -1.04710 D17 1.02012 0.00008 0.00708 -0.00393 0.00318 1.02330 D18 -3.11785 0.00007 0.01197 -0.00767 0.00430 -3.11355 D19 3.12385 -0.00002 0.01193 -0.00812 0.00378 3.12763 D20 -1.08868 -0.00008 0.01110 -0.00759 0.00352 -1.08515 D21 1.05654 -0.00009 0.01599 -0.01133 0.00464 1.06118 D22 2.05167 0.00001 0.00185 -0.00169 0.00015 2.05182 D23 -0.08553 -0.00003 0.00184 -0.00226 -0.00041 -0.08594 D24 -2.14630 0.00001 -0.00191 0.00101 -0.00089 -2.14720 D25 -1.67388 0.00000 -0.00026 0.00203 0.00178 -1.67210 D26 2.54442 0.00008 -0.00095 0.00325 0.00231 2.54673 D27 0.42827 -0.00000 0.00186 0.00068 0.00255 0.43082 D28 0.43247 0.00001 -0.00181 0.00295 0.00112 0.43360 D29 -1.63242 0.00009 -0.00250 0.00417 0.00165 -1.63076 D30 2.53462 0.00000 0.00031 0.00160 0.00190 2.53652 D31 2.46855 0.00002 -0.00202 0.00320 0.00119 2.46974 D32 0.40366 0.00010 -0.00271 0.00443 0.00172 0.40538 D33 -1.71248 0.00002 0.00010 0.00186 0.00196 -1.71052 D34 -2.45031 0.00043 -0.00531 0.00496 -0.00033 -2.45064 D35 -0.30230 -0.00003 -0.00064 0.00017 -0.00046 -0.30277 D36 1.79671 0.00010 -0.00532 0.00354 -0.00176 1.79495 D37 0.25607 0.00007 -0.00834 0.00462 -0.00371 0.25236 D38 -2.88803 0.00008 0.00162 0.00123 0.00288 -2.88514 D39 -1.80168 0.00001 -0.00890 0.00489 -0.00403 -1.80571 D40 1.33740 0.00001 0.00106 0.00149 0.00257 1.33997 D41 2.33170 0.00032 -0.01059 0.00824 -0.00239 2.32931 D42 -0.81240 0.00032 -0.00063 0.00484 0.00421 -0.80819 D43 0.56155 -0.00000 -0.00087 0.00189 0.00105 0.56259 D44 -1.48782 -0.00003 -0.00362 0.00371 0.00010 -1.48772 D45 2.69537 -0.00007 -0.00210 0.00222 0.00014 2.69552 D46 2.64518 0.00028 -0.00021 0.00223 0.00204 2.64722 D47 0.59581 0.00025 -0.00296 0.00406 0.00109 0.59691 D48 -1.50418 0.00021 -0.00144 0.00257 0.00113 -1.50304 D49 -1.52916 -0.00007 0.00387 -0.00259 0.00127 -1.52789 D50 2.70465 -0.00010 0.00112 -0.00077 0.00033 2.70498 D51 0.60466 -0.00013 0.00264 -0.00226 0.00037 0.60503 D52 -3.13668 0.00004 0.01014 -0.00483 0.00534 -3.13134 D53 -0.00223 -0.00012 0.01677 -0.01123 0.00558 0.00335 D54 0.00758 0.00004 -0.00048 -0.00121 -0.00168 0.00589 D55 -3.14115 -0.00012 0.00614 -0.00762 -0.00145 3.14058 D56 3.12609 -0.00017 -0.00438 0.00045 -0.00384 3.12225 D57 -0.03276 0.00034 -0.01118 0.00907 -0.00210 -0.03485 D58 -0.01800 -0.00016 0.00566 -0.00293 0.00272 -0.01528 D59 3.10634 0.00034 -0.00114 0.00569 0.00446 3.11080 D60 -0.00239 0.00009 -0.00139 0.00336 0.00197 -0.00041 D61 3.13574 0.00000 0.00193 -0.00098 0.00096 3.13670 D62 -3.13629 0.00026 -0.00858 0.01027 0.00173 -3.13456 D63 0.00184 0.00017 -0.00526 0.00593 0.00071 0.00255 D64 -3.12910 -0.00018 0.01031 -0.00873 0.00153 -3.12757 D65 0.00843 -0.00008 -0.00211 -0.00119 -0.00330 0.00513 D66 0.01577 -0.00009 0.00711 -0.00463 0.00249 0.01825 D67 -3.12989 0.00001 -0.00530 0.00292 -0.00234 -3.13223 D68 2.16123 0.00004 0.00082 0.00037 0.00120 2.16244 D69 0.04876 0.00005 0.00023 0.00078 0.00102 0.04978 D70 -2.05544 -0.00007 0.00259 -0.00156 0.00104 -2.05441 D71 -0.98380 -0.00005 0.00413 -0.00393 0.00020 -0.98360 D72 -3.09627 -0.00004 0.00354 -0.00352 0.00002 -3.09626 D73 1.08271 -0.00016 0.00590 -0.00587 0.00003 1.08274 D74 -0.02243 -0.00007 0.00853 -0.00343 0.00507 -0.01736 D75 -3.12383 -0.00017 0.00611 -0.00641 -0.00032 -3.12415 D76 3.11534 0.00003 -0.00309 0.00366 0.00054 3.11588 D77 0.01394 -0.00008 -0.00552 0.00068 -0.00486 0.00909 D78 0.02699 0.00018 -0.01015 0.00540 -0.00476 0.02223 D79 -3.09719 -0.00032 -0.00320 -0.00328 -0.00652 -3.10371 D80 3.12870 0.00028 -0.00768 0.00831 0.00063 3.12933 D81 0.00452 -0.00022 -0.00073 -0.00037 -0.00113 0.00339 D82 -0.58974 0.00005 0.00059 -0.00198 -0.00141 -0.59115 D83 1.39839 -0.00004 0.00153 -0.00345 -0.00192 1.39646 D84 -2.68650 -0.00000 -0.00016 -0.00190 -0.00208 -2.68858 D85 1.44938 0.00001 0.00286 -0.00369 -0.00083 1.44854 D86 -2.84568 -0.00008 0.00380 -0.00516 -0.00135 -2.84703 D87 -0.64739 -0.00004 0.00211 -0.00361 -0.00151 -0.64889 D88 -2.70307 0.00006 0.00244 -0.00277 -0.00034 -2.70340 D89 -0.71494 -0.00003 0.00338 -0.00424 -0.00085 -0.71579 D90 1.48335 0.00001 0.00169 -0.00269 -0.00101 1.48235 D91 2.98864 -0.00001 0.00020 0.00119 0.00142 2.99006 D92 1.04609 0.00013 -0.00203 0.00367 0.00161 1.04770 D93 -1.16646 0.00011 -0.00194 0.00340 0.00145 -1.16500 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.041274 0.001800 NO RMS Displacement 0.006858 0.001200 NO Predicted change in Energy=-5.188070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.226735 0.164358 -0.033747 2 8 0 0.196610 0.360469 1.549282 3 6 0 1.399433 0.365219 2.342973 4 6 0 1.006778 0.072868 3.784077 5 8 0 0.376319 -1.217466 3.868558 6 6 0 1.130441 -2.094564 4.685569 7 7 0 1.115640 -3.437798 4.073008 8 6 0 0.710412 -3.657327 2.769019 9 6 0 0.680081 -4.884444 2.196064 10 6 0 1.094931 -6.041291 2.986875 11 8 0 1.131288 -7.199708 2.596759 12 7 0 1.483884 -5.720700 4.301245 13 6 0 1.533816 -4.476478 4.899690 14 8 0 1.924785 -4.293182 6.045089 15 1 0 1.794362 -6.492992 4.880071 16 6 0 0.234474 -5.124422 0.782290 17 1 0 1.012889 -5.639736 0.208442 18 1 0 -0.005312 -4.179798 0.283970 19 1 0 -0.653668 -5.766363 0.752184 20 1 0 0.409871 -2.763276 2.238579 21 6 0 2.528000 -1.468918 4.796683 22 6 0 2.215442 0.029757 4.734693 23 8 0 1.765973 0.546120 5.983542 24 1 0 2.468389 0.401477 6.637022 25 1 0 3.061874 0.618534 4.349899 26 1 0 3.140734 -1.772477 3.939281 27 1 0 3.043574 -1.774551 5.709743 28 1 0 0.665065 -2.191173 5.670757 29 1 0 0.286426 0.822117 4.126514 30 1 0 2.099456 -0.391335 1.971762 31 1 0 1.867821 1.352830 2.267353 32 8 0 0.872265 -1.319524 -0.167463 33 1 0 0.517240 -1.770813 -0.950268 34 8 0 1.418222 1.167548 -0.485685 35 1 0 1.182088 1.614249 -1.314487 36 8 0 -1.052796 0.354970 -0.740306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595415 0.000000 3 C 2.657887 1.441094 0.000000 4 C 3.897770 2.394451 1.521981 0.000000 5 O 4.142439 2.810910 2.424678 1.438602 0.000000 6 C 5.309554 4.090908 3.407440 2.350690 1.416160 7 N 5.534539 4.651950 4.187660 3.524217 2.349101 8 C 4.763897 4.230181 4.103308 3.877180 2.696948 9 C 5.537868 5.306711 5.300755 5.215693 4.041811 10 C 6.956149 6.622400 6.445984 6.166542 4.956114 11 O 7.871928 7.689416 7.573931 7.369911 6.162360 12 N 7.416636 6.797866 6.393776 5.836139 4.657578 13 C 6.898160 6.034021 5.476941 4.713693 3.608905 14 O 7.726920 6.697413 5.973471 5.001730 4.073705 15 H 8.421602 7.785685 7.323107 6.703134 5.555644 16 C 5.351371 5.538387 5.824862 6.051363 4.980911 17 H 5.862098 6.202146 6.384756 6.739364 5.775651 18 H 4.361936 4.717606 5.183626 5.600021 4.665868 19 H 6.047004 6.236699 6.658989 6.785726 5.609379 20 H 3.710532 3.205993 3.282927 3.284596 2.246661 21 C 5.594324 4.396322 3.264723 2.390939 2.356772 22 C 5.168277 3.785749 2.549261 1.538310 2.384980 23 O 6.222761 4.707444 3.663443 2.374446 3.084563 24 H 7.041335 5.572052 4.425250 3.222358 3.829116 25 H 5.240290 4.014946 2.618326 2.200301 3.288585 26 H 5.294117 4.350796 3.185918 2.825448 2.820467 27 H 6.684432 5.474756 4.314737 3.357035 3.288549 28 H 6.187247 4.869998 4.260115 2.966852 2.068671 29 H 4.212361 2.619793 2.151409 1.094324 2.057794 30 H 2.799633 2.089144 1.095538 2.166544 2.692495 31 H 3.066054 2.072041 1.095665 2.163365 3.375627 32 O 1.623729 2.495216 3.068966 4.191839 4.067659 33 H 2.160854 3.300442 4.023224 5.104197 4.852540 34 O 1.621813 2.506951 2.940304 4.427016 5.072799 35 H 2.157586 3.277851 3.870960 5.329347 5.960858 36 O 1.474027 2.608305 3.939560 4.979102 5.075091 6 7 8 9 10 6 C 0.000000 7 N 1.476390 0.000000 8 C 2.508349 1.383036 0.000000 9 C 3.766151 2.409443 1.354627 0.000000 10 C 4.296915 2.821044 2.424583 1.461431 0.000000 11 O 5.515943 4.041228 3.571453 2.392613 1.222883 12 N 3.663534 2.323647 2.683931 2.403583 1.407704 13 C 2.425298 1.391808 2.426677 2.864419 2.510004 14 O 2.704293 2.296846 3.551288 4.088260 3.619007 15 H 4.452504 3.232062 3.697633 3.321588 2.068195 16 C 5.021790 3.801312 2.515149 1.501636 2.537958 17 H 5.711981 4.449039 3.252382 2.152177 2.808499 18 H 5.001220 4.020435 2.638314 2.149974 3.461414 19 H 5.668922 4.424990 3.221238 2.154404 2.850794 20 H 2.637073 2.078032 1.082136 2.138732 3.431419 21 C 1.535236 2.528825 3.493448 4.673739 5.122078 22 C 2.385871 3.697476 4.441123 5.740326 6.416232 23 O 3.010290 4.465946 5.395955 6.709335 7.268032 24 H 3.439258 4.810835 5.875868 7.131698 7.531217 25 H 3.347239 4.507586 5.129477 6.371398 7.076720 26 H 2.168401 2.625297 3.290689 4.333354 4.828578 27 H 2.193494 3.026916 4.199565 5.253901 5.423678 28 H 1.093848 2.076029 3.251422 4.396297 4.712899 29 H 3.087383 4.340200 4.699784 6.037088 7.004201 30 H 3.347347 3.829369 3.637549 4.717305 5.827652 31 H 4.275047 5.174581 5.166520 6.349755 7.469143 32 O 4.921307 4.746357 3.756919 4.281570 5.682826 33 H 5.678336 5.326371 4.174847 4.429517 5.837106 34 O 6.120953 6.487099 5.862893 6.660573 8.008156 35 H 7.053981 7.385980 6.684835 7.403309 8.781607 36 O 6.340888 6.500399 5.614516 6.251127 7.708227 11 12 13 14 15 11 O 0.000000 12 N 2.284089 0.000000 13 C 3.589081 1.381564 0.000000 14 O 4.579138 2.296343 1.224089 0.000000 15 H 2.480449 1.013840 2.033372 2.492677 0.000000 16 C 2.898860 3.781483 4.365902 5.589737 4.593260 17 H 2.855099 4.120610 4.861310 6.058977 4.812781 18 H 3.969976 4.553084 4.874607 6.076892 5.451040 19 H 2.939899 4.143313 4.863198 6.069063 4.853894 20 H 4.508954 3.762240 3.358544 4.373224 4.775466 21 C 6.295429 4.406051 3.169295 3.146245 5.078041 22 C 7.616516 5.812986 4.560481 4.526524 6.537943 23 O 8.477675 6.494823 5.143454 4.842299 7.125135 24 H 8.711463 6.626172 5.261767 4.762953 7.146670 25 H 8.241697 6.532864 5.347558 5.318985 7.243030 26 H 5.940966 4.297049 3.288798 3.502415 4.998106 27 H 6.540629 4.470860 3.199369 2.776265 4.951017 28 H 5.895104 3.873446 2.563570 2.479005 4.517316 29 H 8.209971 6.653787 5.498080 5.703634 7.506833 30 H 6.905210 5.848722 5.057776 5.643307 6.766208 31 H 8.590512 7.370139 6.404810 6.793526 8.269741 32 O 6.502660 6.301886 6.006666 6.967513 7.286469 33 H 6.513936 6.641867 6.525033 7.568260 7.610708 34 O 8.921591 8.388502 7.801965 8.528024 9.360379 35 H 9.642939 9.242781 8.708425 9.466399 10.221291 36 O 8.542798 8.292511 7.864032 8.747165 9.305350 16 17 18 19 20 16 C 0.000000 17 H 1.095801 0.000000 18 H 1.094593 1.781532 0.000000 19 H 1.096262 1.757584 1.776733 0.000000 20 H 2.779667 3.571989 2.449369 3.515540 0.000000 21 C 5.893922 6.383042 5.842184 6.704403 3.564509 22 C 6.790528 7.353653 6.516213 7.595208 4.158329 23 O 7.845607 8.496100 7.612940 8.548053 5.178403 24 H 8.354868 8.940994 8.213924 9.078591 5.796504 25 H 7.328271 7.779199 6.997384 8.216795 4.788259 26 H 5.445041 5.779496 5.390185 6.364448 3.366256 27 H 6.587296 7.023364 6.672325 7.360812 4.467991 28 H 5.717207 6.469192 5.781133 6.222009 3.488877 29 H 6.822599 7.591744 6.314222 7.461766 4.053958 30 H 5.224473 5.642308 4.650929 6.161006 2.924379 31 H 6.843100 7.339346 6.168663 7.703023 4.366781 32 O 3.973167 4.338814 3.025739 4.790470 2.843812 33 H 3.785289 4.069010 2.756740 4.498199 3.341446 34 O 6.526707 6.854577 5.586853 7.341947 4.887716 35 H 7.120684 7.414057 6.126660 7.881280 5.690635 36 O 5.830875 6.411215 4.765552 6.313284 4.553747 21 22 23 24 25 21 C 0.000000 22 C 1.532175 0.000000 23 O 2.459613 1.424176 0.000000 24 H 2.624648 1.954742 0.970230 0.000000 25 H 2.200476 1.100533 2.086478 2.372819 0.000000 26 H 1.096690 2.176440 3.383025 3.529296 2.427295 27 H 1.092203 2.211799 2.663221 2.434293 2.752521 28 H 2.180868 2.865731 2.966919 3.302648 3.922221 29 H 3.274541 2.172285 2.390353 3.352693 2.791856 30 H 3.053688 2.797241 4.133328 4.746505 2.757103 31 H 3.846506 2.821193 3.804105 4.512180 2.510368 32 O 5.235124 5.258880 6.489545 7.197949 5.381172 33 H 6.096043 6.200381 7.416551 8.129748 6.346330 34 O 6.007160 5.402080 6.508302 7.240350 5.136718 35 H 6.975944 6.338061 7.398854 8.145667 6.050645 36 O 6.841557 6.384571 7.293293 8.174709 6.550584 26 27 28 29 30 26 H 0.000000 27 H 1.773127 0.000000 28 H 3.049959 2.415036 0.000000 29 H 3.861871 4.105017 3.407047 0.000000 30 H 2.619722 4.095992 4.356542 3.066350 0.000000 31 H 3.766059 4.797183 5.058630 2.497789 1.784135 32 O 4.713435 6.281973 5.906565 4.834054 2.635113 33 H 5.548911 7.123070 6.636002 5.705285 3.597865 34 O 5.584901 7.048478 7.053370 4.761582 2.988853 35 H 6.550442 8.018037 7.971335 5.570833 3.957697 36 O 6.634023 7.932102 7.108840 5.069287 4.224805 31 32 33 34 35 31 H 0.000000 32 O 3.749791 0.000000 33 H 4.683406 0.970818 0.000000 34 O 2.795655 2.566099 3.108307 0.000000 35 H 3.656248 3.165230 3.468908 0.970677 0.000000 36 O 4.309493 2.614946 2.651047 2.613626 2.628721 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.387160 -1.229766 -0.073628 2 8 0 2.739933 0.148451 -0.550035 3 6 0 2.189633 1.098656 0.383256 4 6 0 1.245048 2.011663 -0.385251 5 8 0 0.183057 1.237758 -0.970763 6 6 0 -1.073126 1.626662 -0.445152 7 7 0 -1.894195 0.416276 -0.243808 8 6 0 -1.358517 -0.858675 -0.262212 9 6 0 -2.099697 -1.979499 -0.090689 10 6 0 -3.538785 -1.845782 0.125928 11 8 0 -4.324107 -2.765279 0.308236 12 7 0 -3.992164 -0.513090 0.122438 13 6 0 -3.251994 0.642394 -0.037942 14 8 0 -3.734820 1.766121 0.012161 15 1 0 -4.983179 -0.374105 0.285057 16 6 0 -1.519835 -3.364417 -0.116588 17 1 0 -1.754197 -3.904465 0.807642 18 1 0 -0.432742 -3.329126 -0.239542 19 1 0 -1.941862 -3.953470 -0.939206 20 1 0 -0.290424 -0.891548 -0.432843 21 6 0 -0.767986 2.401823 0.844408 22 6 0 0.572456 3.065128 0.511538 23 8 0 0.419725 4.235799 -0.285003 24 1 0 -0.124713 4.866589 0.212026 25 1 0 1.168585 3.279454 1.411464 26 1 0 -0.656492 1.702136 1.681508 27 1 0 -1.560469 3.110336 1.095181 28 1 0 -1.607639 2.255523 -1.163019 29 1 0 1.790256 2.502746 -1.197120 30 1 0 1.655527 0.575253 1.183871 31 1 0 3.009832 1.678532 0.820863 32 8 0 2.120246 -1.959356 0.632860 33 1 0 2.184326 -2.922059 0.525226 34 8 0 4.327875 -0.763157 1.162337 35 1 0 5.162888 -1.257982 1.151595 36 8 0 4.067371 -2.025506 -1.111351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3589725 0.1956986 0.1336856 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2003.6910617119 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000017 0.000082 0.000602 Ang= -0.07 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83956281 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001392090 0.000898271 0.001331430 2 8 0.000097825 -0.000256594 -0.000567604 3 6 0.000277685 0.000251879 0.000222930 4 6 -0.000921892 -0.000812105 -0.000399557 5 8 0.000585661 0.000356793 0.000789817 6 6 -0.000786944 0.001589791 -0.000650915 7 7 -0.000246566 -0.000507774 -0.000193048 8 6 0.000388564 -0.000024777 -0.000381886 9 6 0.000109744 -0.000268559 0.000470142 10 6 0.000341591 -0.000102078 -0.001006407 11 8 -0.000368776 0.000099724 0.000144951 12 7 0.000036933 0.000153597 0.000797763 13 6 0.000901599 -0.000111780 -0.000043005 14 8 -0.000367557 -0.000025065 0.000342119 15 1 -0.000160392 -0.000148125 -0.000012225 16 6 -0.000327258 0.000503021 -0.000274190 17 1 0.000073772 -0.000045524 -0.000014769 18 1 0.000107134 -0.000128693 0.000128881 19 1 0.000089492 -0.000167604 0.000020911 20 1 -0.000290258 0.000133250 0.000228951 21 6 -0.000031493 -0.000534876 -0.000166513 22 6 0.000028179 0.000743396 0.000944187 23 8 0.000236534 -0.000679209 -0.000899581 24 1 0.000044935 0.000142434 0.000128968 25 1 0.000019862 -0.000083392 0.000070000 26 1 -0.000139339 0.000074257 0.000029748 27 1 0.000109739 -0.000015232 0.000094342 28 1 0.000244123 -0.000221395 -0.000083762 29 1 0.000163504 0.000124146 0.000049725 30 1 -0.000156941 -0.000112897 -0.000096033 31 1 -0.000198730 -0.000094696 -0.000117188 32 8 0.000806517 -0.000580661 0.000198588 33 1 -0.000174255 -0.000170805 -0.000356817 34 8 0.001196528 -0.000546601 -0.000509696 35 1 -0.000538980 0.000698504 -0.000051539 36 8 0.000241547 -0.000130621 -0.000168720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589791 RMS 0.000468595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959491 RMS 0.000222521 Search for a local minimum. Step number 10 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -6.04D-05 DEPred=-5.19D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 2.3969D+00 2.7642D-01 Trust test= 1.17D+00 RLast= 9.21D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00487 0.00532 0.00729 0.00845 Eigenvalues --- 0.00995 0.01340 0.01387 0.01427 0.01503 Eigenvalues --- 0.01593 0.01670 0.01787 0.02129 0.02445 Eigenvalues --- 0.02980 0.03170 0.03183 0.03690 0.03988 Eigenvalues --- 0.04540 0.05068 0.05251 0.05410 0.05556 Eigenvalues --- 0.05865 0.05898 0.06156 0.06387 0.06805 Eigenvalues --- 0.07201 0.07261 0.07343 0.07717 0.08260 Eigenvalues --- 0.09037 0.11296 0.11914 0.13153 0.13409 Eigenvalues --- 0.13677 0.15024 0.15582 0.15973 0.15994 Eigenvalues --- 0.16000 0.16006 0.16025 0.16071 0.16114 Eigenvalues --- 0.17000 0.17328 0.18477 0.20264 0.21046 Eigenvalues --- 0.21565 0.22129 0.23016 0.23582 0.24365 Eigenvalues --- 0.24992 0.25006 0.25095 0.25441 0.26819 Eigenvalues --- 0.29427 0.29883 0.30228 0.31208 0.32912 Eigenvalues --- 0.33142 0.34074 0.34098 0.34160 0.34242 Eigenvalues --- 0.34275 0.34288 0.34307 0.34366 0.34440 Eigenvalues --- 0.34583 0.36504 0.38014 0.38813 0.40821 Eigenvalues --- 0.41711 0.42550 0.42803 0.44115 0.44951 Eigenvalues --- 0.46651 0.47382 0.47826 0.48085 0.49533 Eigenvalues --- 0.51216 0.52631 0.53382 0.56288 0.76642 Eigenvalues --- 0.90188 0.91855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.73779723D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.73491 -2.00000 0.21114 0.03943 -0.01652 RFO-DIIS coefs: -0.01599 0.04704 Iteration 1 RMS(Cart)= 0.02104707 RMS(Int)= 0.00090847 Iteration 2 RMS(Cart)= 0.00091439 RMS(Int)= 0.00001174 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00001167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01490 -0.00046 0.00227 0.00060 0.00286 3.01776 R2 3.06840 0.00095 -0.00191 0.00019 -0.00172 3.06668 R3 3.06478 0.00073 -0.00088 0.00079 -0.00009 3.06469 R4 2.78551 -0.00015 -0.00092 0.00024 -0.00069 2.78482 R5 2.72327 -0.00013 -0.00051 -0.00013 -0.00064 2.72263 R6 2.87613 0.00014 -0.00014 0.00069 0.00055 2.87667 R7 2.07027 0.00001 0.00024 0.00010 0.00034 2.07061 R8 2.07051 -0.00016 0.00018 -0.00032 -0.00014 2.07037 R9 2.71856 -0.00071 0.00081 -0.00069 0.00013 2.71870 R10 2.90699 0.00036 -0.00093 0.00069 -0.00023 2.90675 R11 2.06797 -0.00001 -0.00020 0.00005 -0.00015 2.06783 R12 2.67616 -0.00065 0.00093 -0.00149 -0.00056 2.67560 R13 2.78997 0.00049 -0.00121 0.00075 -0.00047 2.78951 R14 2.90118 -0.00020 -0.00011 -0.00004 -0.00016 2.90102 R15 2.06707 -0.00016 -0.00048 -0.00019 -0.00068 2.06640 R16 2.61356 -0.00016 0.00113 -0.00019 0.00094 2.61450 R17 2.63014 0.00050 -0.00068 0.00076 0.00008 2.63022 R18 2.55987 -0.00014 -0.00031 -0.00028 -0.00060 2.55928 R19 2.04494 0.00008 0.00030 0.00011 0.00041 2.04535 R20 2.76170 -0.00015 0.00066 -0.00025 0.00041 2.76211 R21 2.83768 0.00012 0.00002 0.00030 0.00032 2.83800 R22 2.31091 -0.00015 0.00007 -0.00010 -0.00003 2.31089 R23 2.66018 0.00078 -0.00150 0.00074 -0.00076 2.65941 R24 2.61078 0.00013 0.00100 0.00031 0.00132 2.61210 R25 1.91588 0.00006 0.00006 0.00005 0.00011 1.91599 R26 2.31319 0.00020 -0.00039 0.00009 -0.00030 2.31289 R27 2.07076 0.00008 0.00003 0.00013 0.00016 2.07092 R28 2.06848 -0.00019 -0.00012 -0.00033 -0.00044 2.06804 R29 2.07164 0.00003 0.00011 0.00000 0.00011 2.07175 R30 2.89539 0.00005 0.00030 0.00011 0.00040 2.89579 R31 2.07244 -0.00012 -0.00016 -0.00018 -0.00034 2.07211 R32 2.06396 0.00014 0.00061 0.00006 0.00067 2.06464 R33 2.69130 -0.00096 0.00058 -0.00136 -0.00078 2.69052 R34 2.07971 -0.00005 -0.00013 -0.00007 -0.00020 2.07950 R35 1.83347 0.00010 0.00005 0.00006 0.00011 1.83358 R36 1.83458 0.00043 -0.00011 0.00043 0.00032 1.83490 R37 1.83431 0.00050 0.00003 0.00052 0.00055 1.83487 A1 1.77374 0.00022 0.00152 0.00227 0.00380 1.77754 A2 1.78681 0.00043 0.00326 0.00517 0.00844 1.79524 A3 2.03011 -0.00005 -0.00296 -0.00232 -0.00528 2.02483 A4 1.82375 -0.00045 -0.00387 -0.00566 -0.00953 1.81422 A5 2.00844 0.00004 0.00227 0.00145 0.00372 2.01216 A6 2.00883 -0.00015 -0.00013 -0.00063 -0.00075 2.00808 A7 2.13072 0.00039 -0.00183 -0.00003 -0.00186 2.12887 A8 1.88128 0.00005 -0.00096 0.00014 -0.00082 1.88046 A9 1.92243 -0.00018 -0.00189 0.00088 -0.00101 1.92143 A10 1.89839 -0.00006 0.00302 -0.00193 0.00109 1.89948 A11 1.93161 0.00014 -0.00177 0.00098 -0.00079 1.93081 A12 1.92707 -0.00000 0.00140 -0.00027 0.00112 1.92819 A13 1.90279 0.00005 0.00026 0.00016 0.00042 1.90322 A14 1.91873 0.00011 -0.00079 0.00128 0.00047 1.91920 A15 1.96904 -0.00000 0.00117 0.00034 0.00149 1.97053 A16 1.91198 -0.00001 -0.00070 -0.00025 -0.00095 1.91103 A17 1.85762 -0.00009 -0.00069 -0.00017 -0.00082 1.85680 A18 1.88310 0.00004 -0.00020 0.00017 -0.00004 1.88305 A19 1.92092 -0.00004 0.00117 -0.00136 -0.00019 1.92073 A20 1.93481 0.00023 -0.00040 -0.00004 -0.00036 1.93445 A21 1.89524 0.00028 0.00229 0.00036 0.00264 1.89789 A22 1.84846 0.00015 0.00007 0.00042 0.00052 1.84899 A23 1.92597 -0.00003 0.00098 0.00039 0.00135 1.92733 A24 1.99317 -0.00051 -0.00116 -0.00114 -0.00231 1.99086 A25 1.86405 0.00002 -0.00002 -0.00057 -0.00059 1.86346 A26 1.93703 0.00010 -0.00199 0.00059 -0.00141 1.93563 A27 2.13950 -0.00036 0.00129 -0.00155 -0.00029 2.13922 A28 2.01476 0.00019 -0.00145 0.00122 -0.00025 2.01451 A29 2.12891 0.00017 0.00013 0.00032 0.00043 2.12935 A30 2.15213 0.00004 -0.00064 -0.00006 -0.00070 2.15142 A31 1.99588 -0.00023 -0.00144 -0.00104 -0.00247 1.99341 A32 2.13516 0.00019 0.00205 0.00110 0.00315 2.13831 A33 2.07356 0.00012 0.00044 0.00020 0.00063 2.07418 A34 2.15271 -0.00029 0.00010 -0.00046 -0.00035 2.15236 A35 2.05691 0.00017 -0.00055 0.00025 -0.00030 2.05661 A36 2.19650 -0.00002 -0.00055 -0.00045 -0.00098 2.19552 A37 1.98603 -0.00001 -0.00006 0.00013 0.00008 1.98611 A38 2.10062 0.00003 0.00054 0.00032 0.00088 2.10150 A39 2.23894 -0.00012 0.00017 -0.00020 -0.00006 2.23888 A40 2.03108 -0.00006 0.00169 -0.00017 0.00147 2.03256 A41 2.01269 0.00019 -0.00160 0.00057 -0.00107 2.01162 A42 1.98663 -0.00020 0.00007 -0.00033 -0.00026 1.98637 A43 2.14123 0.00011 0.00029 0.00064 0.00091 2.14214 A44 2.15522 0.00010 -0.00028 -0.00028 -0.00058 2.15464 A45 1.93627 -0.00006 0.00008 -0.00030 -0.00021 1.93606 A46 1.93447 -0.00005 0.00001 -0.00006 -0.00005 1.93442 A47 1.93890 -0.00001 -0.00014 0.00005 -0.00009 1.93881 A48 1.89973 0.00004 0.00014 -0.00020 -0.00006 1.89967 A49 1.86058 -0.00004 -0.00052 -0.00031 -0.00083 1.85975 A50 1.89164 0.00013 0.00042 0.00083 0.00125 1.89289 A51 1.78235 -0.00017 -0.00073 -0.00070 -0.00141 1.78095 A52 1.91689 0.00000 0.00078 -0.00008 0.00070 1.91759 A53 1.95647 0.00011 -0.00082 0.00055 -0.00028 1.95619 A54 1.93167 0.00006 0.00144 -0.00039 0.00105 1.93272 A55 1.98650 0.00001 -0.00064 0.00013 -0.00052 1.98598 A56 1.88849 -0.00001 0.00002 0.00042 0.00045 1.88894 A57 1.78513 -0.00014 -0.00012 -0.00079 -0.00088 1.78425 A58 1.85850 0.00001 -0.00071 -0.00042 -0.00114 1.85736 A59 1.95329 0.00009 0.00057 0.00053 0.00109 1.95438 A60 1.96443 -0.00004 -0.00068 -0.00069 -0.00137 1.96306 A61 1.96118 0.00003 0.00070 0.00062 0.00131 1.96249 A62 1.93409 0.00003 0.00015 0.00060 0.00076 1.93485 A63 1.88397 0.00023 0.00020 0.00067 0.00088 1.88484 A64 1.92392 -0.00006 -0.00029 -0.00254 -0.00283 1.92110 A65 1.92183 -0.00023 -0.00201 -0.00418 -0.00619 1.91565 D1 1.08088 -0.00029 -0.00094 -0.00122 -0.00214 1.07874 D2 -0.80168 0.00000 0.00178 0.00265 0.00442 -0.79726 D3 -3.00725 -0.00010 0.00130 0.00093 0.00223 -3.00503 D4 2.58559 -0.00009 -0.02891 -0.03092 -0.05982 2.52578 D5 -1.84382 0.00031 -0.02605 -0.02627 -0.05231 -1.89614 D6 0.37628 -0.00021 -0.02767 -0.03054 -0.05822 0.31806 D7 -2.46014 0.00044 0.05244 0.06267 0.11509 -2.34505 D8 1.97901 0.00020 0.05090 0.06022 0.11114 2.09015 D9 -0.24086 0.00060 0.05105 0.06321 0.11426 -0.12659 D10 -2.79388 -0.00024 -0.00392 -0.01225 -0.01617 -2.81006 D11 -0.68482 -0.00015 -0.00779 -0.01045 -0.01824 -0.70307 D12 1.39962 -0.00024 -0.00674 -0.01091 -0.01766 1.38196 D13 1.05620 -0.00001 -0.00052 0.00210 0.00157 1.05777 D14 3.12660 -0.00006 -0.00118 0.00298 0.00181 3.12841 D15 -1.01024 -0.00012 0.00063 0.00128 0.00191 -1.00834 D16 -1.04710 0.00010 0.00345 0.00035 0.00378 -1.04332 D17 1.02330 0.00005 0.00278 0.00123 0.00402 1.02732 D18 -3.11355 -0.00001 0.00459 -0.00047 0.00412 -3.10943 D19 3.12763 -0.00006 0.00335 -0.00031 0.00303 3.13066 D20 -1.08515 -0.00010 0.00269 0.00057 0.00327 -1.08188 D21 1.06118 -0.00016 0.00450 -0.00113 0.00337 1.06455 D22 2.05182 -0.00003 -0.00418 -0.00060 -0.00478 2.04704 D23 -0.08594 -0.00003 -0.00471 -0.00165 -0.00635 -0.09228 D24 -2.14720 0.00004 -0.00561 -0.00007 -0.00568 -2.15287 D25 -1.67210 -0.00004 0.00538 0.00051 0.00589 -1.66620 D26 2.54673 0.00005 0.00648 0.00180 0.00828 2.55501 D27 0.43082 -0.00005 0.00642 0.00103 0.00745 0.43828 D28 0.43360 0.00003 0.00463 0.00218 0.00681 0.44041 D29 -1.63076 0.00012 0.00573 0.00348 0.00920 -1.62156 D30 2.53652 0.00002 0.00567 0.00270 0.00837 2.54489 D31 2.46974 -0.00000 0.00461 0.00160 0.00621 2.47595 D32 0.40538 0.00009 0.00571 0.00289 0.00860 0.41398 D33 -1.71052 -0.00001 0.00564 0.00212 0.00777 -1.70275 D34 -2.45064 0.00033 0.00282 0.00120 0.00403 -2.44662 D35 -0.30277 -0.00003 0.00276 0.00030 0.00305 -0.29971 D36 1.79495 0.00016 0.00096 0.00146 0.00242 1.79737 D37 0.25236 0.00012 0.00259 0.00405 0.00665 0.25901 D38 -2.88514 0.00009 0.01171 0.00654 0.01825 -2.86689 D39 -1.80571 0.00005 0.00164 0.00398 0.00561 -1.80010 D40 1.33997 0.00003 0.01075 0.00647 0.01721 1.35718 D41 2.32931 0.00024 0.00495 0.00438 0.00933 2.33864 D42 -0.80819 0.00022 0.01407 0.00687 0.02093 -0.78726 D43 0.56259 0.00003 0.00012 0.00114 0.00126 0.56386 D44 -1.48772 0.00005 -0.00149 0.00198 0.00049 -1.48723 D45 2.69552 -0.00001 -0.00151 0.00114 -0.00036 2.69515 D46 2.64722 0.00018 0.00235 0.00121 0.00355 2.65077 D47 0.59691 0.00020 0.00073 0.00205 0.00278 0.59969 D48 -1.50304 0.00014 0.00071 0.00121 0.00193 -1.50112 D49 -1.52789 -0.00008 -0.00001 0.00010 0.00009 -1.52780 D50 2.70498 -0.00006 -0.00162 0.00094 -0.00068 2.70430 D51 0.60503 -0.00012 -0.00164 0.00010 -0.00154 0.60349 D52 -3.13134 -0.00000 0.00667 -0.00018 0.00649 -3.12486 D53 0.00335 -0.00015 0.00526 -0.00158 0.00368 0.00703 D54 0.00589 0.00002 -0.00304 -0.00283 -0.00587 0.00002 D55 3.14058 -0.00013 -0.00445 -0.00423 -0.00868 3.13191 D56 3.12225 -0.00009 -0.00493 -0.00006 -0.00498 3.11727 D57 -0.03485 0.00029 -0.00140 0.00206 0.00066 -0.03420 D58 -0.01528 -0.00011 0.00413 0.00242 0.00655 -0.00873 D59 3.11080 0.00027 0.00766 0.00453 0.01219 3.12299 D60 -0.00041 0.00002 0.00320 0.00318 0.00638 0.00596 D61 3.13670 -0.00004 0.00109 0.00078 0.00187 3.13857 D62 -3.13456 0.00018 0.00473 0.00469 0.00943 -3.12513 D63 0.00255 0.00012 0.00263 0.00230 0.00493 0.00748 D64 -3.12757 -0.00028 -0.00070 -0.00431 -0.00501 -3.13259 D65 0.00513 0.00004 -0.00451 -0.00319 -0.00771 -0.00258 D66 0.01825 -0.00022 0.00129 -0.00204 -0.00076 0.01750 D67 -3.13223 0.00010 -0.00253 -0.00092 -0.00345 -3.13568 D68 2.16244 0.00001 -0.00078 -0.00192 -0.00270 2.15974 D69 0.04978 0.00004 -0.00102 -0.00142 -0.00244 0.04733 D70 -2.05441 -0.00008 -0.00147 -0.00247 -0.00394 -2.05835 D71 -0.98360 -0.00005 -0.00286 -0.00430 -0.00716 -0.99076 D72 -3.09626 -0.00002 -0.00310 -0.00380 -0.00690 -3.10316 D73 1.08274 -0.00015 -0.00355 -0.00485 -0.00840 1.07435 D74 -0.01736 -0.00015 0.00663 0.00336 0.00999 -0.00737 D75 -3.12415 -0.00023 -0.00252 -0.00400 -0.00654 -3.13069 D76 3.11588 0.00015 0.00304 0.00441 0.00745 3.12333 D77 0.00909 0.00007 -0.00611 -0.00295 -0.00908 0.00001 D78 0.02223 0.00019 -0.00640 -0.00297 -0.00937 0.01286 D79 -3.10371 -0.00020 -0.00996 -0.00512 -0.01507 -3.11878 D80 3.12933 0.00026 0.00272 0.00432 0.00703 3.13636 D81 0.00339 -0.00013 -0.00084 0.00217 0.00133 0.00472 D82 -0.59115 0.00007 -0.00300 -0.00165 -0.00467 -0.59581 D83 1.39646 -0.00001 -0.00418 -0.00286 -0.00705 1.38942 D84 -2.68858 0.00002 -0.00395 -0.00211 -0.00607 -2.69465 D85 1.44854 0.00000 -0.00187 -0.00229 -0.00416 1.44438 D86 -2.84703 -0.00007 -0.00305 -0.00350 -0.00654 -2.85357 D87 -0.64889 -0.00004 -0.00282 -0.00274 -0.00556 -0.65446 D88 -2.70340 0.00004 -0.00121 -0.00194 -0.00315 -2.70655 D89 -0.71579 -0.00004 -0.00239 -0.00315 -0.00553 -0.72133 D90 1.48235 -0.00000 -0.00216 -0.00240 -0.00456 1.47779 D91 2.99006 -0.00004 0.00444 0.00344 0.00789 2.99795 D92 1.04770 0.00013 0.00531 0.00493 0.01022 1.05792 D93 -1.16500 0.00010 0.00478 0.00416 0.00894 -1.15606 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.166215 0.001800 NO RMS Displacement 0.020938 0.001200 NO Predicted change in Energy=-8.959701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.229643 0.172005 -0.042577 2 8 0 0.198173 0.352087 1.543854 3 6 0 1.402131 0.356766 2.335207 4 6 0 1.010119 0.069877 3.777888 5 8 0 0.378491 -1.219575 3.868096 6 6 0 1.135921 -2.095497 4.682796 7 7 0 1.123482 -3.439842 4.073220 8 6 0 0.723102 -3.661913 2.767636 9 6 0 0.688242 -4.891097 2.200140 10 6 0 1.084394 -6.048507 3.000060 11 8 0 1.109502 -7.209016 2.615359 12 7 0 1.471460 -5.725079 4.313861 13 6 0 1.524724 -4.478390 4.908488 14 8 0 1.899422 -4.295188 6.059157 15 1 0 1.763835 -6.497648 4.901778 16 6 0 0.250285 -5.133973 0.784295 17 1 0 1.030170 -5.654655 0.217167 18 1 0 0.018016 -4.190177 0.281385 19 1 0 -0.639757 -5.773217 0.750900 20 1 0 0.428575 -2.766744 2.235271 21 6 0 2.533499 -1.469310 4.789362 22 6 0 2.217857 0.029025 4.729582 23 8 0 1.763542 0.539797 5.978506 24 1 0 2.467609 0.403444 6.632078 25 1 0 3.063052 0.621496 4.348056 26 1 0 3.144009 -1.772039 3.930310 27 1 0 3.051809 -1.774441 5.701467 28 1 0 0.675530 -2.192419 5.669895 29 1 0 0.290476 0.821180 4.117053 30 1 0 2.098344 -0.404391 1.965717 31 1 0 1.874220 1.342172 2.255023 32 8 0 0.887727 -1.303291 -0.197387 33 1 0 0.494196 -1.765879 -0.954988 34 8 0 1.416843 1.179205 -0.496700 35 1 0 1.128662 1.702207 -1.262338 36 8 0 -1.053769 0.365209 -0.740580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596930 0.000000 3 C 2.657578 1.440755 0.000000 4 C 3.900708 2.393701 1.522270 0.000000 5 O 4.153554 2.811536 2.425374 1.438673 0.000000 6 C 5.319027 4.089375 3.405236 2.350219 1.415866 7 N 5.548349 4.651088 4.184802 3.523947 2.350888 8 C 4.779092 4.229112 4.098518 3.876757 2.700885 9 C 5.556536 5.306775 5.297919 5.215760 4.044514 10 C 6.977321 6.623710 6.447520 6.168076 4.956851 11 O 7.894191 7.690834 7.576621 7.371814 6.162559 12 N 7.436145 6.798981 6.395992 5.837946 4.657558 13 C 6.914944 6.034401 5.478643 4.714849 3.607788 14 O 7.744361 6.699206 5.979613 5.004881 4.071041 15 H 8.443024 7.787543 7.328104 6.705490 5.553893 16 C 5.370060 5.538637 5.820678 6.051363 4.984854 17 H 5.887128 6.207517 6.384484 6.741617 5.781341 18 H 4.379311 4.717886 5.177707 5.599809 4.671071 19 H 6.060621 6.232997 6.652520 6.784282 5.611540 20 H 3.723494 3.202850 3.273242 3.280896 2.249968 21 C 5.599045 4.393695 3.261507 2.390160 2.356939 22 C 5.171744 3.785809 2.550658 1.538188 2.384205 23 O 6.224271 4.706564 3.665753 2.373013 3.076945 24 H 7.043655 5.571625 4.427248 3.222103 3.825991 25 H 5.244798 4.017918 2.623033 2.200888 3.290406 26 H 5.296854 4.345691 3.179670 2.823007 2.820847 27 H 6.689343 5.472760 4.312214 3.357106 3.288732 28 H 6.198521 4.870995 4.259864 2.968102 2.069092 29 H 4.210421 2.617235 2.150914 1.094247 2.057768 30 H 2.803127 2.088272 1.095717 2.166362 2.690997 31 H 3.058249 2.072477 1.095592 2.164375 3.376649 32 O 1.622818 2.499537 3.071552 4.207538 4.098107 33 H 2.158211 3.289015 4.019372 5.102576 4.855303 34 O 1.621766 2.516574 2.948952 4.434877 5.087609 35 H 2.153502 3.250131 3.850627 5.299286 5.951547 36 O 1.473663 2.605028 3.935985 4.976284 5.079646 6 7 8 9 10 6 C 0.000000 7 N 1.476144 0.000000 8 C 2.508369 1.383536 0.000000 9 C 3.765551 2.409150 1.354312 0.000000 10 C 4.296574 2.821052 2.424951 1.461646 0.000000 11 O 5.515711 4.041315 3.571336 2.392199 1.222868 12 N 3.663682 2.324071 2.684680 2.403492 1.407302 13 C 2.424929 1.391850 2.427443 2.864468 2.510231 14 O 2.704800 2.297312 3.552306 4.088286 3.618905 15 H 4.452096 3.232141 3.698525 3.322161 2.068791 16 C 5.021454 3.801261 2.514788 1.501803 2.538056 17 H 5.711447 4.447837 3.251185 2.152236 2.811149 18 H 5.000981 4.020333 2.637736 2.149910 3.461467 19 H 5.669079 4.426224 3.222144 2.154533 2.847315 20 H 2.634633 2.077021 1.082352 2.140452 3.432925 21 C 1.535151 2.526658 3.488900 4.670939 5.125481 22 C 2.384611 3.696148 4.439206 5.739809 6.419688 23 O 3.002923 4.458398 5.389487 6.702755 7.262103 24 H 3.437703 4.808875 5.874040 7.130244 7.532099 25 H 3.347825 4.509094 5.130369 6.375104 7.086686 26 H 2.168704 2.623837 3.283934 4.330451 4.836896 27 H 2.193489 3.023771 4.194376 5.249694 5.425492 28 H 1.093490 2.075113 3.253427 4.395705 4.707930 29 H 3.088988 4.341904 4.701725 6.038451 7.005040 30 H 3.341947 3.821765 3.625715 4.708914 5.827007 31 H 4.272789 5.170793 5.160301 6.345328 7.470010 32 O 4.950290 4.781058 3.792302 4.319754 5.725332 33 H 5.683754 5.336762 4.183929 4.445162 5.859321 34 O 6.134311 6.504293 5.879931 6.682243 8.036024 35 H 7.054589 7.410052 6.721528 7.460186 8.845539 36 O 6.345299 6.510876 5.628726 6.269864 7.726570 11 12 13 14 15 11 O 0.000000 12 N 2.284293 0.000000 13 C 3.589871 1.382264 0.000000 14 O 4.579751 2.296475 1.223928 0.000000 15 H 2.482319 1.013900 2.033378 2.491735 0.000000 16 C 2.897733 3.781337 4.366114 5.589936 4.593921 17 H 2.858961 4.120995 4.861757 6.060743 4.816065 18 H 3.968900 4.552943 4.874764 6.077283 5.451637 19 H 2.932172 4.141768 4.862827 6.067091 4.850963 20 H 4.510201 3.762963 3.358179 4.372829 4.776277 21 C 6.300657 4.411983 3.175906 3.162280 5.088143 22 C 7.621525 5.817186 4.563905 4.535195 6.544712 23 O 8.472463 6.488839 5.136552 4.837566 7.119338 24 H 8.713669 6.627611 5.262327 4.767411 7.149427 25 H 8.254424 6.543191 5.356246 5.334386 7.257877 26 H 5.952230 4.309415 3.302007 3.528069 5.017969 27 H 6.544557 4.475544 3.205018 2.794656 4.960551 28 H 5.889378 3.866784 2.554708 2.463954 4.506596 29 H 8.210356 6.654845 5.498653 5.704182 7.506786 30 H 6.906719 5.849485 5.058300 5.651028 6.772010 31 H 8.592872 7.372046 6.406400 6.800874 8.275281 32 O 6.545098 6.343840 6.046236 7.008517 7.331466 33 H 6.538632 6.662662 6.542174 7.587508 7.635661 34 O 8.952186 8.415083 7.825348 8.554597 9.391381 35 H 9.718374 9.293873 8.742753 9.495636 10.278005 36 O 8.562182 8.307573 7.875344 8.756544 9.320617 16 17 18 19 20 16 C 0.000000 17 H 1.095886 0.000000 18 H 1.094358 1.781369 0.000000 19 H 1.096322 1.757153 1.777393 0.000000 20 H 2.782246 3.574170 2.452017 3.519029 0.000000 21 C 5.889260 6.378251 5.835463 6.700921 3.554915 22 C 6.789196 7.353687 6.513633 7.593542 4.152041 23 O 7.839735 8.491295 7.607674 8.541537 5.169832 24 H 8.353208 8.939680 8.211770 9.077175 5.791344 25 H 7.330585 7.783760 6.997303 8.218435 4.783775 26 H 5.438166 5.773253 5.379022 6.358849 3.352041 27 H 6.581305 7.015742 6.664605 7.357036 4.458760 28 H 5.718624 6.468779 5.784410 6.224837 3.491057 29 H 6.824422 7.595571 6.316667 7.462063 4.053810 30 H 5.213447 5.635929 4.636476 6.147948 2.905426 31 H 6.836714 7.336270 6.160164 7.694883 4.355855 32 O 4.005516 4.373387 3.052823 4.817955 2.875820 33 H 3.798507 4.096802 2.762713 4.500518 3.344217 34 O 6.546604 6.881916 5.602892 7.356785 4.900087 35 H 7.189827 7.504802 6.191671 7.941183 5.717946 36 O 5.853786 6.441960 4.790060 6.330576 4.567512 21 22 23 24 25 21 C 0.000000 22 C 1.532388 0.000000 23 O 2.458334 1.423763 0.000000 24 H 2.628146 1.955009 0.970289 0.000000 25 H 2.201510 1.100426 2.086568 2.370413 0.000000 26 H 1.096512 2.177251 3.383102 3.534090 2.431064 27 H 1.092559 2.211906 2.663096 2.439366 2.751792 28 H 2.179513 2.863177 2.957029 3.297855 3.919903 29 H 3.275591 2.171981 2.390420 3.352576 2.789339 30 H 3.048997 2.800193 4.135947 4.750145 2.767425 31 H 3.842129 2.822389 3.810561 4.515743 2.512665 32 O 5.253931 5.274404 6.504281 7.214608 5.394246 33 H 6.102808 6.205402 7.416246 8.134119 6.357739 34 O 6.016977 5.410966 6.515929 7.247441 5.147106 35 H 6.975325 6.315773 7.360984 8.111805 6.032108 36 O 6.842091 6.382729 7.287924 8.170536 6.550429 26 27 28 29 30 26 H 0.000000 27 H 1.773557 0.000000 28 H 3.048978 2.412966 0.000000 29 H 3.860351 4.107624 3.411945 0.000000 30 H 2.612182 4.091693 4.352285 3.065723 0.000000 31 H 3.757294 4.793534 5.058809 2.499366 1.784492 32 O 4.727411 6.300929 5.938062 4.846078 2.636785 33 H 5.557668 7.130907 6.641076 5.697365 3.599647 34 O 5.593868 7.057932 7.067128 4.762730 3.005947 35 H 6.564724 8.017490 7.964252 5.515125 3.974718 36 O 6.633730 7.933085 7.115204 5.060781 4.225180 31 32 33 34 35 31 H 0.000000 32 O 3.739780 0.000000 33 H 4.676389 0.970986 0.000000 34 O 2.794232 2.555845 3.120069 0.000000 35 H 3.613490 3.197685 3.539016 0.970969 0.000000 36 O 4.301303 2.616937 2.642670 2.612660 2.612049 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.399752 -1.224490 -0.077470 2 8 0 2.733591 0.146553 -0.553556 3 6 0 2.184816 1.093814 0.383097 4 6 0 1.240367 2.009599 -0.382840 5 8 0 0.176315 1.238672 -0.968709 6 6 0 -1.077500 1.624657 -0.436131 7 7 0 -1.898565 0.415096 -0.231644 8 6 0 -1.362440 -0.860254 -0.246543 9 6 0 -2.105135 -1.980343 -0.079316 10 6 0 -3.546922 -1.847052 0.120412 11 8 0 -4.333313 -2.767650 0.292151 12 7 0 -3.999890 -0.514646 0.116665 13 6 0 -3.258613 0.641336 -0.041026 14 8 0 -3.744309 1.764237 -0.006495 15 1 0 -4.993566 -0.374941 0.261863 16 6 0 -1.525024 -3.365441 -0.099016 17 1 0 -1.764307 -3.903231 0.825371 18 1 0 -0.437515 -3.330323 -0.216106 19 1 0 -1.943746 -3.956761 -0.921776 20 1 0 -0.293476 -0.890515 -0.413535 21 6 0 -0.767841 2.396635 0.854159 22 6 0 0.569465 3.063380 0.514633 23 8 0 0.408380 4.229857 -0.285669 24 1 0 -0.129244 4.864372 0.214143 25 1 0 1.168975 3.282860 1.410933 26 1 0 -0.651157 1.695463 1.689073 27 1 0 -1.560438 3.103772 1.109955 28 1 0 -1.616799 2.255358 -1.148236 29 1 0 1.786011 2.500559 -1.194386 30 1 0 1.649321 0.567166 1.180896 31 1 0 3.005055 1.671179 0.823754 32 8 0 2.152669 -1.965994 0.649506 33 1 0 2.200215 -2.923889 0.497881 34 8 0 4.347654 -0.757190 1.152666 35 1 0 5.221603 -1.172025 1.069558 36 8 0 4.077128 -2.011339 -1.123277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3596521 0.1946587 0.1332843 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2002.4911264251 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000079 -0.000316 -0.000717 Ang= -0.09 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83970085 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000669788 0.000678771 0.001334174 2 8 0.000059974 -0.000173002 -0.000735130 3 6 0.000298643 -0.000147933 0.000311846 4 6 -0.000901480 -0.000644630 -0.000490235 5 8 0.000508979 0.000296571 0.000520174 6 6 -0.000146739 0.001387666 -0.000456800 7 7 -0.000678941 -0.000586764 -0.000311899 8 6 0.000611353 0.000282322 0.000352687 9 6 -0.000288721 -0.000292916 0.000136082 10 6 0.000974021 0.000002608 -0.001317568 11 8 -0.000501458 0.000062462 0.000256153 12 7 -0.000033030 0.000521466 0.001164116 13 6 0.000041472 -0.000631573 -0.000111126 14 8 0.000118830 0.000087628 0.000197514 15 1 -0.000096721 -0.000167817 -0.000165899 16 6 -0.000265053 0.000162104 -0.000082768 17 1 0.000075334 0.000038457 -0.000014542 18 1 0.000057567 -0.000018691 0.000016316 19 1 0.000077090 -0.000043197 0.000019427 20 1 -0.000130343 -0.000089202 -0.000033765 21 6 -0.000013823 -0.000250070 0.000157592 22 6 0.000081328 0.000452137 0.000774844 23 8 0.000279371 -0.000380182 -0.000611735 24 1 0.000005082 0.000069102 0.000059858 25 1 0.000029976 -0.000075505 -0.000001423 26 1 -0.000073677 0.000086926 -0.000051919 27 1 0.000035590 0.000022680 -0.000060841 28 1 -0.000016719 -0.000184554 -0.000047476 29 1 0.000086665 0.000097456 0.000102961 30 1 -0.000083597 0.000007886 -0.000091193 31 1 -0.000157767 -0.000043767 -0.000065841 32 8 0.000422355 -0.000750670 0.000418340 33 1 0.000077360 0.000059213 -0.000407459 34 8 0.000922098 -0.000253906 -0.000619263 35 1 -0.000336999 0.000473543 0.000102880 36 8 -0.000368233 -0.000054618 -0.000248083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387666 RMS 0.000422570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841716 RMS 0.000201132 Search for a local minimum. Step number 11 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.38D-04 DEPred=-8.96D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.3969D+00 6.9481D-01 Trust test= 1.54D+00 RLast= 2.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00420 0.00493 0.00723 0.00845 Eigenvalues --- 0.00996 0.01341 0.01394 0.01421 0.01502 Eigenvalues --- 0.01586 0.01676 0.01786 0.02127 0.02426 Eigenvalues --- 0.02950 0.03165 0.03193 0.03695 0.04211 Eigenvalues --- 0.04613 0.05159 0.05275 0.05380 0.05563 Eigenvalues --- 0.05853 0.06039 0.06210 0.06373 0.06814 Eigenvalues --- 0.07215 0.07265 0.07354 0.07710 0.08305 Eigenvalues --- 0.09025 0.11297 0.11878 0.13106 0.13360 Eigenvalues --- 0.13660 0.14913 0.15568 0.15978 0.15994 Eigenvalues --- 0.16000 0.16006 0.16028 0.16081 0.16310 Eigenvalues --- 0.17060 0.17348 0.18518 0.20292 0.21047 Eigenvalues --- 0.21536 0.22123 0.23041 0.23482 0.24446 Eigenvalues --- 0.25004 0.25036 0.25101 0.25431 0.26793 Eigenvalues --- 0.29424 0.29853 0.30213 0.31454 0.32909 Eigenvalues --- 0.33225 0.34073 0.34100 0.34162 0.34243 Eigenvalues --- 0.34269 0.34285 0.34330 0.34381 0.34435 Eigenvalues --- 0.34584 0.36505 0.38346 0.38813 0.40915 Eigenvalues --- 0.41625 0.42529 0.42810 0.44057 0.44956 Eigenvalues --- 0.46689 0.47513 0.47888 0.48136 0.50009 Eigenvalues --- 0.51217 0.52471 0.53151 0.56188 0.77349 Eigenvalues --- 0.90217 0.91858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.11045101D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34526 1.24315 -2.00000 0.21667 0.30411 RFO-DIIS coefs: -0.13705 -0.06849 0.09635 Iteration 1 RMS(Cart)= 0.02064731 RMS(Int)= 0.00068282 Iteration 2 RMS(Cart)= 0.00068494 RMS(Int)= 0.00001918 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01776 -0.00059 0.00231 -0.00076 0.00155 3.01931 R2 3.06668 0.00083 -0.00129 0.00043 -0.00086 3.06582 R3 3.06469 0.00071 -0.00018 0.00074 0.00055 3.06525 R4 2.78482 0.00043 -0.00103 0.00082 -0.00021 2.78461 R5 2.72263 -0.00001 -0.00056 0.00025 -0.00031 2.72233 R6 2.87667 0.00000 -0.00018 0.00045 0.00027 2.87694 R7 2.07061 -0.00003 0.00017 0.00006 0.00024 2.07084 R8 2.07037 -0.00010 0.00013 -0.00025 -0.00012 2.07025 R9 2.71870 -0.00071 0.00039 -0.00124 -0.00084 2.71785 R10 2.90675 0.00042 -0.00036 0.00075 0.00039 2.90715 R11 2.06783 0.00004 -0.00016 0.00011 -0.00005 2.06778 R12 2.67560 -0.00056 0.00043 -0.00137 -0.00094 2.67465 R13 2.78951 0.00057 -0.00051 0.00097 0.00045 2.78996 R14 2.90102 -0.00007 -0.00011 0.00032 0.00020 2.90121 R15 2.06640 -0.00002 -0.00079 0.00027 -0.00052 2.06588 R16 2.61450 -0.00040 0.00112 -0.00075 0.00037 2.61487 R17 2.63022 0.00044 -0.00036 0.00050 0.00015 2.63037 R18 2.55928 -0.00005 -0.00027 -0.00016 -0.00044 2.55884 R19 2.04535 -0.00002 0.00046 -0.00028 0.00018 2.04553 R20 2.76211 -0.00020 0.00058 -0.00056 0.00000 2.76211 R21 2.83800 0.00005 0.00021 0.00005 0.00026 2.83826 R22 2.31089 -0.00015 -0.00002 -0.00011 -0.00013 2.31076 R23 2.65941 0.00084 -0.00104 0.00123 0.00019 2.65961 R24 2.61210 -0.00020 0.00117 -0.00052 0.00066 2.61276 R25 1.91599 0.00000 0.00006 -0.00004 0.00003 1.91602 R26 2.31289 0.00024 -0.00043 0.00013 -0.00030 2.31259 R27 2.07092 0.00004 0.00014 0.00006 0.00020 2.07112 R28 2.06804 -0.00004 -0.00031 0.00008 -0.00023 2.06780 R29 2.07175 -0.00004 0.00008 -0.00013 -0.00005 2.07170 R30 2.89579 -0.00003 0.00086 -0.00033 0.00052 2.89631 R31 2.07211 -0.00002 -0.00028 0.00010 -0.00018 2.07193 R32 2.06464 -0.00004 0.00082 -0.00048 0.00035 2.06499 R33 2.69052 -0.00069 -0.00011 -0.00102 -0.00113 2.68939 R34 2.07950 -0.00002 -0.00014 0.00003 -0.00011 2.07939 R35 1.83358 0.00003 0.00003 0.00001 0.00004 1.83362 R36 1.83490 0.00026 0.00005 0.00017 0.00022 1.83511 R37 1.83487 0.00027 0.00027 0.00013 0.00040 1.83527 A1 1.77754 0.00006 0.00252 -0.00041 0.00214 1.77969 A2 1.79524 0.00035 0.00532 0.00217 0.00751 1.80276 A3 2.02483 -0.00009 -0.00370 -0.00137 -0.00507 2.01975 A4 1.81422 -0.00032 -0.00559 -0.00277 -0.00835 1.80587 A5 2.01216 0.00008 0.00260 0.00137 0.00398 2.01613 A6 2.00808 -0.00006 -0.00086 0.00081 -0.00003 2.00805 A7 2.12887 0.00031 -0.00142 0.00034 -0.00109 2.12778 A8 1.88046 0.00004 -0.00131 0.00030 -0.00102 1.87945 A9 1.92143 -0.00014 -0.00361 0.00217 -0.00146 1.91997 A10 1.89948 -0.00004 0.00423 -0.00295 0.00128 1.90076 A11 1.93081 0.00017 -0.00162 0.00163 0.00002 1.93083 A12 1.92819 -0.00004 0.00163 -0.00083 0.00080 1.92899 A13 1.90322 0.00002 0.00075 -0.00038 0.00037 1.90359 A14 1.91920 0.00002 -0.00023 0.00047 0.00022 1.91942 A15 1.97053 -0.00007 0.00126 -0.00083 0.00040 1.97093 A16 1.91103 0.00008 -0.00113 0.00110 -0.00003 1.91101 A17 1.85680 -0.00001 -0.00120 0.00037 -0.00077 1.85603 A18 1.88305 0.00002 0.00015 0.00002 0.00015 1.88320 A19 1.92073 -0.00004 0.00114 -0.00113 0.00001 1.92074 A20 1.93445 0.00019 0.00005 0.00032 0.00050 1.93495 A21 1.89789 -0.00004 0.00374 -0.00232 0.00141 1.89929 A22 1.84899 0.00011 0.00024 0.00046 0.00075 1.84973 A23 1.92733 -0.00001 0.00139 -0.00053 0.00084 1.92817 A24 1.99086 -0.00018 -0.00193 0.00006 -0.00190 1.98896 A25 1.86346 -0.00000 -0.00089 0.00002 -0.00088 1.86258 A26 1.93563 0.00012 -0.00226 0.00219 -0.00009 1.93553 A27 2.13922 -0.00058 0.00108 -0.00215 -0.00107 2.13814 A28 2.01451 0.00049 -0.00138 0.00215 0.00076 2.01526 A29 2.12935 0.00009 0.00019 0.00008 0.00028 2.12963 A30 2.15142 0.00021 -0.00067 0.00075 0.00007 2.15149 A31 1.99341 0.00000 -0.00197 0.00061 -0.00135 1.99206 A32 2.13831 -0.00021 0.00261 -0.00137 0.00125 2.13956 A33 2.07418 -0.00006 0.00055 -0.00054 -0.00002 2.07416 A34 2.15236 -0.00017 -0.00013 -0.00019 -0.00032 2.15204 A35 2.05661 0.00023 -0.00043 0.00074 0.00031 2.05692 A36 2.19552 0.00006 -0.00055 0.00013 -0.00041 2.19511 A37 1.98611 -0.00001 -0.00001 0.00007 0.00005 1.98616 A38 2.10150 -0.00005 0.00050 -0.00014 0.00036 2.10187 A39 2.23888 -0.00007 0.00002 0.00016 0.00015 2.23903 A40 2.03256 -0.00020 0.00153 -0.00119 0.00028 2.03284 A41 2.01162 0.00027 -0.00127 0.00101 -0.00031 2.01131 A42 1.98637 -0.00016 0.00006 -0.00053 -0.00052 1.98585 A43 2.14214 0.00003 0.00044 0.00015 0.00049 2.14263 A44 2.15464 0.00013 -0.00022 0.00037 0.00005 2.15469 A45 1.93606 -0.00006 0.00006 -0.00033 -0.00027 1.93579 A46 1.93442 -0.00001 -0.00014 0.00004 -0.00010 1.93433 A47 1.93881 0.00000 -0.00025 0.00019 -0.00006 1.93875 A48 1.89967 -0.00001 0.00002 -0.00049 -0.00046 1.89921 A49 1.85975 0.00002 -0.00078 0.00031 -0.00047 1.85928 A50 1.89289 0.00006 0.00109 0.00028 0.00138 1.89427 A51 1.78095 -0.00010 -0.00092 0.00040 -0.00049 1.78046 A52 1.91759 -0.00003 0.00052 -0.00044 0.00008 1.91767 A53 1.95619 0.00012 -0.00066 0.00094 0.00026 1.95644 A54 1.93272 -0.00004 0.00133 -0.00138 -0.00005 1.93266 A55 1.98598 0.00004 -0.00044 0.00029 -0.00016 1.98582 A56 1.88894 0.00000 0.00018 0.00014 0.00032 1.88926 A57 1.78425 -0.00019 -0.00062 -0.00061 -0.00119 1.78306 A58 1.85736 0.00007 -0.00113 0.00056 -0.00058 1.85679 A59 1.95438 0.00009 0.00068 0.00005 0.00071 1.95509 A60 1.96306 0.00003 -0.00083 0.00024 -0.00060 1.96246 A61 1.96249 0.00001 0.00111 -0.00048 0.00062 1.96312 A62 1.93485 -0.00002 0.00059 0.00023 0.00083 1.93568 A63 1.88484 0.00012 0.00069 0.00016 0.00084 1.88569 A64 1.92110 -0.00014 -0.00063 -0.00227 -0.00290 1.91820 A65 1.91565 -0.00014 -0.00295 -0.00251 -0.00545 1.91019 D1 1.07874 -0.00021 -0.00334 -0.00179 -0.00511 1.07363 D2 -0.79726 0.00001 0.00030 0.00065 0.00094 -0.79632 D3 -3.00503 -0.00012 -0.00037 -0.00120 -0.00157 -3.00659 D4 2.52578 0.00007 -0.03540 -0.00713 -0.04251 2.48327 D5 -1.89614 0.00038 -0.03050 -0.00574 -0.03624 -1.93238 D6 0.31806 0.00010 -0.03417 -0.00594 -0.04013 0.27794 D7 -2.34505 0.00029 0.07090 0.02856 0.09943 -2.24562 D8 2.09015 0.00021 0.06815 0.02915 0.09732 2.18747 D9 -0.12659 0.00039 0.06967 0.02898 0.09865 -0.02794 D10 -2.81006 -0.00020 -0.01183 -0.00882 -0.02064 -2.83070 D11 -0.70307 -0.00006 -0.01674 -0.00537 -0.02211 -0.72517 D12 1.38196 -0.00015 -0.01541 -0.00634 -0.02174 1.36022 D13 1.05777 0.00000 -0.00463 0.00154 -0.00312 1.05465 D14 3.12841 -0.00004 -0.00550 0.00179 -0.00368 3.12473 D15 -1.00834 -0.00008 -0.00399 0.00057 -0.00341 -1.01175 D16 -1.04332 0.00005 0.00157 -0.00226 -0.00071 -1.04404 D17 1.02732 0.00001 0.00071 -0.00201 -0.00128 1.02605 D18 -3.10943 -0.00003 0.00222 -0.00323 -0.00101 -3.11044 D19 3.13066 -0.00005 0.00062 -0.00232 -0.00172 3.12893 D20 -1.08188 -0.00009 -0.00025 -0.00206 -0.00229 -1.08417 D21 1.06455 -0.00013 0.00127 -0.00329 -0.00202 1.06253 D22 2.04704 -0.00012 -0.00730 -0.00247 -0.00977 2.03727 D23 -0.09228 -0.00004 -0.00795 -0.00197 -0.00991 -0.10219 D24 -2.15287 0.00000 -0.00872 -0.00086 -0.00959 -2.16246 D25 -1.66620 0.00004 0.00746 0.00019 0.00766 -1.65854 D26 2.55501 0.00006 0.00913 -0.00002 0.00910 2.56411 D27 0.43828 -0.00001 0.00874 -0.00071 0.00804 0.44632 D28 0.44041 0.00002 0.00713 0.00053 0.00766 0.44807 D29 -1.62156 0.00003 0.00879 0.00032 0.00910 -1.61246 D30 2.54489 -0.00004 0.00841 -0.00037 0.00804 2.55293 D31 2.47595 0.00002 0.00722 0.00019 0.00741 2.48336 D32 0.41398 0.00003 0.00888 -0.00003 0.00885 0.42283 D33 -1.70275 -0.00004 0.00849 -0.00071 0.00779 -1.69497 D34 -2.44662 0.00018 0.00533 0.00352 0.00885 -2.43777 D35 -0.29971 0.00000 0.00525 0.00256 0.00781 -0.29191 D36 1.79737 0.00021 0.00344 0.00516 0.00860 1.80597 D37 0.25901 0.00015 0.00835 0.00821 0.01657 0.27558 D38 -2.86689 0.00004 0.01664 0.00242 0.01908 -2.84781 D39 -1.80010 0.00016 0.00667 0.00919 0.01585 -1.78425 D40 1.35718 0.00004 0.01496 0.00340 0.01836 1.37554 D41 2.33864 0.00012 0.01148 0.00635 0.01783 2.35647 D42 -0.78726 0.00000 0.01977 0.00057 0.02033 -0.76692 D43 0.56386 0.00002 -0.00069 -0.00193 -0.00261 0.56125 D44 -1.48723 0.00013 -0.00197 -0.00036 -0.00233 -1.48955 D45 2.69515 0.00007 -0.00211 -0.00086 -0.00296 2.69219 D46 2.65077 -0.00006 0.00300 -0.00446 -0.00146 2.64931 D47 0.59969 0.00005 0.00171 -0.00289 -0.00118 0.59851 D48 -1.50112 -0.00001 0.00157 -0.00339 -0.00182 -1.50294 D49 -1.52780 -0.00010 -0.00126 -0.00276 -0.00402 -1.53182 D50 2.70430 0.00001 -0.00254 -0.00120 -0.00374 2.70056 D51 0.60349 -0.00005 -0.00268 -0.00169 -0.00438 0.59912 D52 -3.12486 -0.00011 0.00505 -0.00534 -0.00028 -3.12514 D53 0.00703 -0.00019 0.00269 -0.00622 -0.00351 0.00352 D54 0.00002 0.00002 -0.00379 0.00084 -0.00295 -0.00293 D55 3.13191 -0.00006 -0.00615 -0.00004 -0.00618 3.12573 D56 3.11727 0.00009 -0.00427 0.00485 0.00061 3.11788 D57 -0.03420 0.00010 0.00041 0.00293 0.00334 -0.03085 D58 -0.00873 -0.00002 0.00399 -0.00087 0.00312 -0.00560 D59 3.12299 -0.00001 0.00866 -0.00280 0.00585 3.12884 D60 0.00596 -0.00010 0.00566 -0.00147 0.00418 0.01015 D61 3.13857 -0.00009 0.00195 -0.00095 0.00100 3.13957 D62 -3.12513 -0.00001 0.00822 -0.00054 0.00769 -3.11744 D63 0.00748 -0.00000 0.00451 -0.00001 0.00451 0.01199 D64 -3.13259 -0.00028 -0.00202 -0.00409 -0.00613 -3.13871 D65 -0.00258 0.00017 -0.00762 0.00209 -0.00554 -0.00811 D66 0.01750 -0.00029 0.00147 -0.00458 -0.00312 0.01438 D67 -3.13568 0.00016 -0.00412 0.00159 -0.00252 -3.13820 D68 2.15974 -0.00005 -0.00285 -0.00293 -0.00578 2.15396 D69 0.04733 0.00001 -0.00282 -0.00212 -0.00495 0.04239 D70 -2.05835 -0.00006 -0.00395 -0.00264 -0.00658 -2.06493 D71 -0.99076 -0.00005 -0.00652 -0.00242 -0.00894 -0.99969 D72 -3.10316 0.00002 -0.00649 -0.00161 -0.00810 -3.11126 D73 1.07435 -0.00006 -0.00762 -0.00212 -0.00974 1.06461 D74 -0.00737 -0.00019 0.00914 -0.00245 0.00668 -0.00069 D75 -3.13069 -0.00017 -0.00361 -0.00195 -0.00556 -3.13625 D76 3.12333 0.00023 0.00388 0.00336 0.00723 3.13056 D77 0.00001 0.00025 -0.00886 0.00386 -0.00501 -0.00500 D78 0.01286 0.00012 -0.00731 0.00184 -0.00547 0.00739 D79 -3.11878 0.00011 -0.01200 0.00378 -0.00822 -3.12700 D80 3.13636 0.00009 0.00533 0.00132 0.00665 -3.14018 D81 0.00472 0.00009 0.00064 0.00327 0.00390 0.00862 D82 -0.59581 0.00009 -0.00398 0.00113 -0.00286 -0.59867 D83 1.38942 0.00009 -0.00598 0.00155 -0.00443 1.38498 D84 -2.69465 0.00010 -0.00495 0.00168 -0.00329 -2.69794 D85 1.44438 -0.00001 -0.00329 0.00025 -0.00305 1.44134 D86 -2.85357 -0.00002 -0.00529 0.00067 -0.00462 -2.85819 D87 -0.65446 -0.00001 -0.00426 0.00079 -0.00347 -0.65793 D88 -2.70655 -0.00001 -0.00236 -0.00040 -0.00278 -2.70933 D89 -0.72133 -0.00001 -0.00436 0.00001 -0.00435 -0.72567 D90 1.47779 -0.00000 -0.00334 0.00014 -0.00321 1.47458 D91 2.99795 -0.00007 0.00725 0.00083 0.00810 3.00605 D92 1.05792 0.00009 0.00901 0.00112 0.01011 1.06803 D93 -1.15606 0.00007 0.00770 0.00138 0.00908 -1.14698 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.115733 0.001800 NO RMS Displacement 0.020595 0.001200 NO Predicted change in Energy=-5.597604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.227236 0.162497 -0.047594 2 8 0 0.197268 0.329900 1.541080 3 6 0 1.403513 0.340660 2.328587 4 6 0 1.014093 0.067584 3.774795 5 8 0 0.377470 -1.217948 3.877826 6 6 0 1.139187 -2.094265 4.687218 7 7 0 1.124077 -3.439135 4.078281 8 6 0 0.734506 -3.658130 2.768706 9 6 0 0.697106 -4.886580 2.200343 10 6 0 1.073235 -6.047447 3.004909 11 8 0 1.088007 -7.208448 2.621375 12 7 0 1.452390 -5.726934 4.321836 13 6 0 1.507608 -4.480754 4.918162 14 8 0 1.866906 -4.301352 6.074162 15 1 0 1.726181 -6.502476 4.914792 16 6 0 0.271976 -5.125380 0.779755 17 1 0 1.056604 -5.645882 0.218833 18 1 0 0.046638 -4.180013 0.276909 19 1 0 -0.618143 -5.763879 0.736541 20 1 0 0.447950 -2.760387 2.236135 21 6 0 2.538374 -1.470056 4.785449 22 6 0 2.224031 0.028771 4.724114 23 8 0 1.771369 0.540445 5.972585 24 1 0 2.478977 0.412645 6.624091 25 1 0 3.068683 0.620414 4.340281 26 1 0 3.143983 -1.775215 3.923911 27 1 0 3.060969 -1.773756 5.695805 28 1 0 0.685470 -2.192105 5.677010 29 1 0 0.298757 0.824919 4.109542 30 1 0 2.096194 -0.426191 1.963894 31 1 0 1.878001 1.323912 2.237697 32 8 0 0.907133 -1.300525 -0.218963 33 1 0 0.489664 -1.774773 -0.956422 34 8 0 1.402384 1.181467 -0.507817 35 1 0 1.068963 1.763450 -1.210185 36 8 0 -1.063219 0.347148 -0.734608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597751 0.000000 3 C 2.657368 1.440593 0.000000 4 C 3.903693 2.392801 1.522412 0.000000 5 O 4.163787 2.808681 2.425317 1.438227 0.000000 6 C 5.323822 4.081908 3.400275 2.349842 1.415366 7 N 5.549678 4.637024 4.174490 3.521545 2.351866 8 C 4.773474 4.207146 4.078186 3.869280 2.704091 9 C 5.546816 5.281679 5.276315 5.207986 4.046601 10 C 6.971147 6.601566 6.432294 6.163589 4.956827 11 O 7.886390 7.667278 7.561369 7.367258 6.161950 12 N 7.434940 6.781828 6.386794 5.836763 4.656561 13 C 6.917938 6.021966 5.473827 4.715743 3.606303 14 O 7.751798 6.692161 5.982671 5.010188 4.068132 15 H 8.443576 7.771800 7.322642 6.706143 5.551627 16 C 5.352397 5.508655 5.792828 6.040520 4.987705 17 H 5.873338 6.180354 6.356894 6.729812 5.784121 18 H 4.358361 4.686165 5.146551 5.586883 4.674386 19 H 6.037505 6.200510 6.624735 6.775039 5.614661 20 H 3.715829 3.177392 3.246251 3.268855 2.253716 21 C 5.600437 4.387089 3.256190 2.389391 2.357295 22 C 5.174386 3.785519 2.551289 1.538395 2.383337 23 O 6.226536 4.707479 3.667963 2.372202 3.069677 24 H 7.045871 5.572257 4.428675 3.222334 3.823236 25 H 5.247567 4.020566 2.626398 2.201530 3.291818 26 H 5.294809 4.335035 3.170367 2.820386 2.822457 27 H 6.690721 5.466982 4.307676 3.357158 3.288637 28 H 6.206869 4.868754 4.259392 2.971971 2.069036 29 H 4.210190 2.617698 2.150998 1.094220 2.057472 30 H 2.808138 2.087191 1.095842 2.166592 2.691473 31 H 3.049011 2.073210 1.095529 2.165033 3.376783 32 O 1.622362 2.501989 3.070814 4.222946 4.131712 33 H 2.155887 3.279126 4.012663 5.104285 4.867504 34 O 1.622060 2.524965 2.958402 4.442102 5.103087 35 H 2.150157 3.222480 3.828729 5.265834 5.937571 36 O 1.473552 2.601515 3.932934 4.972736 5.079336 6 7 8 9 10 6 C 0.000000 7 N 1.476382 0.000000 8 C 2.508012 1.383731 0.000000 9 C 3.765236 2.409161 1.354077 0.000000 10 C 4.296761 2.820994 2.424740 1.461647 0.000000 11 O 5.515903 4.041237 3.570914 2.391891 1.222800 12 N 3.664408 2.324035 2.684683 2.403619 1.407403 13 C 2.425778 1.391930 2.427871 2.864987 2.510726 14 O 2.706367 2.297554 3.552760 4.088692 3.619264 15 H 4.452940 3.232080 3.698568 3.322401 2.069068 16 C 5.020755 3.801286 2.514495 1.501942 2.538411 17 H 5.708526 4.446305 3.249117 2.152245 2.814916 18 H 4.999483 4.019976 2.637153 2.149870 3.461675 19 H 5.671166 4.427979 3.223901 2.154588 2.843706 20 H 2.632363 2.076379 1.082446 2.141041 3.433185 21 C 1.535256 2.525389 3.479778 4.663225 5.125374 22 C 2.384435 3.695046 4.431201 5.732503 6.418755 23 O 2.998921 4.454709 5.382189 6.696003 7.259119 24 H 3.439639 4.811768 5.871829 7.129264 7.537067 25 H 3.348553 4.508888 5.120954 6.366372 7.086988 26 H 2.168788 2.621542 3.268860 4.317231 4.835755 27 H 2.193905 3.023478 4.187028 5.243642 5.427379 28 H 1.093216 2.074462 3.257279 4.398585 4.706819 29 H 3.092195 4.343303 4.699515 6.035308 7.003531 30 H 3.333891 3.807029 3.598241 4.680643 5.807639 31 H 4.269653 5.161663 5.139094 6.321876 7.454743 32 O 4.975388 4.804897 3.809760 4.330929 5.740576 33 H 5.689871 5.340489 4.181335 4.437515 5.855633 34 O 6.147201 6.516111 5.882462 6.682270 8.043927 35 H 7.047430 7.418747 6.733273 7.482839 8.875649 36 O 6.340921 6.502622 5.616696 6.253365 7.709686 11 12 13 14 15 11 O 0.000000 12 N 2.284562 0.000000 13 C 3.590488 1.382613 0.000000 14 O 4.580352 2.296683 1.223771 0.000000 15 H 2.483027 1.013914 2.033505 2.491764 0.000000 16 C 2.897696 3.781744 4.366777 5.590489 4.594522 17 H 2.866149 4.122845 4.862574 6.062114 4.820178 18 H 3.968928 4.553080 4.875050 6.077519 5.452032 19 H 2.924094 4.140388 4.863248 6.066684 4.847593 20 H 4.510358 3.762905 3.357948 4.372467 4.776223 21 C 6.302057 4.417614 3.185027 3.182434 5.099180 22 C 7.621640 5.821117 4.570201 4.549740 6.552969 23 O 8.470120 6.488973 5.137492 4.843805 7.122058 24 H 8.719954 6.636919 5.272486 4.785272 7.162912 25 H 8.256440 6.549929 5.365894 5.354847 7.271034 26 H 5.953457 4.316934 3.314544 3.554697 5.033786 27 H 6.548326 4.483630 3.216442 2.820937 4.975182 28 H 5.887498 3.862600 2.547484 2.449989 4.499262 29 H 8.208078 6.656029 5.501396 5.709420 7.508440 30 H 6.888231 5.837144 5.051101 5.653649 6.765053 31 H 8.577439 7.364728 6.404392 6.808978 8.272982 32 O 6.557728 6.364689 6.071614 7.037724 7.354358 33 H 6.533259 6.663816 6.547464 7.596678 7.638802 34 O 8.959986 8.429357 7.843027 8.579017 9.410234 35 H 9.755828 9.319664 8.760088 9.512111 10.308870 36 O 8.542682 8.293997 7.865850 8.749487 9.306654 16 17 18 19 20 16 C 0.000000 17 H 1.095992 0.000000 18 H 1.094234 1.781060 0.000000 19 H 1.096294 1.756907 1.778152 0.000000 20 H 2.783020 3.572961 2.452541 3.522258 0.000000 21 C 5.877374 6.362951 5.820614 6.692845 3.540314 22 C 6.777445 7.339082 6.498657 7.585083 4.138104 23 O 7.830405 8.478632 7.595930 8.536418 5.158294 24 H 8.348463 8.930634 8.203384 9.077712 5.783370 25 H 7.315262 7.765389 6.977668 8.206024 4.767126 26 H 5.418279 5.750375 5.355112 6.342110 3.329827 27 H 6.571104 7.000576 6.651368 7.351956 4.446417 28 H 5.723477 6.469777 5.789730 6.234197 3.495566 29 H 6.818670 7.588361 6.308882 7.458559 4.048003 30 H 5.178062 5.600996 4.597584 6.112686 2.870417 31 H 6.804284 7.302639 6.123053 7.662962 4.327418 32 O 4.003796 4.369913 3.045947 4.812586 2.893018 33 H 3.779983 4.085111 2.739080 4.472844 3.341496 34 O 6.535440 6.874611 5.585634 7.339536 4.896777 35 H 7.214640 7.545890 6.211389 7.955926 5.720829 36 O 5.833061 6.427994 4.769710 6.301350 4.556941 21 22 23 24 25 21 C 0.000000 22 C 1.532663 0.000000 23 O 2.457581 1.423163 0.000000 24 H 2.632242 1.955063 0.970310 0.000000 25 H 2.202151 1.100367 2.086584 2.367849 0.000000 26 H 1.096418 2.177385 3.382812 3.538353 2.432709 27 H 1.092743 2.212182 2.663682 2.445563 2.751282 28 H 2.179332 2.864868 2.955228 3.301265 3.921328 29 H 3.277139 2.172148 2.391744 3.353548 2.787033 30 H 3.040781 2.800384 4.136364 4.750538 2.772785 31 H 3.838409 2.824782 3.817667 4.520180 2.516643 32 O 5.266292 5.285382 6.517005 7.227243 5.398983 33 H 6.104027 6.207197 7.417152 8.136728 6.359507 34 O 6.028242 5.420047 6.522474 7.253568 5.157072 35 H 6.968670 6.289611 7.319925 8.073952 6.009417 36 O 6.837011 6.380048 7.284140 8.167122 6.549946 26 27 28 29 30 26 H 0.000000 27 H 1.773838 0.000000 28 H 3.048187 2.412129 0.000000 29 H 3.858817 4.110858 3.421832 0.000000 30 H 2.599884 4.083366 4.346933 3.065920 0.000000 31 H 3.748415 4.790978 5.060966 2.499362 1.784780 32 O 4.732044 6.312483 5.967123 4.860411 2.634993 33 H 5.555453 7.131882 6.649431 5.697266 3.595533 34 O 5.604939 7.068887 7.081457 4.760790 3.029074 35 H 6.571667 8.010781 7.951537 5.456515 3.990553 36 O 6.626218 7.928263 7.114391 5.054605 4.226328 31 32 33 34 35 31 H 0.000000 32 O 3.723632 0.000000 33 H 4.661730 0.971101 0.000000 34 O 2.790045 2.547350 3.126285 0.000000 35 H 3.568701 3.224384 3.594302 0.971183 0.000000 36 O 4.294117 2.619732 2.638786 2.612799 2.603514 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.400990 -1.218771 -0.083703 2 8 0 2.716396 0.145201 -0.556695 3 6 0 2.172743 1.090749 0.384416 4 6 0 1.232625 2.013913 -0.378266 5 8 0 0.167589 1.250162 -0.970615 6 6 0 -1.084682 1.627650 -0.429707 7 7 0 -1.901023 0.414376 -0.226583 8 6 0 -1.356511 -0.857706 -0.231612 9 6 0 -2.093077 -1.981701 -0.065391 10 6 0 -3.537952 -1.857279 0.117005 11 8 0 -4.320172 -2.782936 0.279884 12 7 0 -3.999325 -0.527691 0.106247 13 6 0 -3.264472 0.632832 -0.051225 14 8 0 -3.758689 1.752196 -0.031465 15 1 0 -4.996197 -0.394140 0.234435 16 6 0 -1.503158 -3.362919 -0.073237 17 1 0 -1.742037 -3.895611 0.854327 18 1 0 -0.415563 -3.320857 -0.186010 19 1 0 -1.915510 -3.963190 -0.892689 20 1 0 -0.286441 -0.880500 -0.393231 21 6 0 -0.772865 2.393090 0.864079 22 6 0 0.562172 3.064517 0.523612 23 8 0 0.395637 4.231117 -0.274326 24 1 0 -0.135539 4.867161 0.230453 25 1 0 1.163259 3.283652 1.418867 26 1 0 -0.651862 1.687602 1.694608 27 1 0 -1.566078 3.097467 1.126286 28 1 0 -1.630907 2.259800 -1.134792 29 1 0 1.781533 2.507987 -1.185674 30 1 0 1.634090 0.561711 1.178672 31 1 0 2.995117 1.662020 0.828864 32 8 0 2.174809 -1.966688 0.670723 33 1 0 2.208242 -2.920352 0.490601 34 8 0 4.364163 -0.749783 1.134256 35 1 0 5.261656 -1.090016 0.986119 36 8 0 4.067125 -2.000125 -1.140635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3595725 0.1947467 0.1333255 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2002.5648847583 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000235 -0.000386 -0.001518 Ang= -0.18 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83977330 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000130609 0.000441126 0.001100812 2 8 0.000031473 0.000073476 -0.000536182 3 6 0.000215449 -0.000332784 0.000281251 4 6 -0.000641836 -0.000465715 -0.000408667 5 8 0.000271168 0.000276291 0.000320789 6 6 0.000286182 0.000937016 -0.000262618 7 7 -0.000924033 -0.000457676 -0.000365747 8 6 0.000688170 0.000493873 0.000783508 9 6 -0.000461411 -0.000267255 -0.000086784 10 6 0.001162853 0.000051348 -0.001235872 11 8 -0.000458012 0.000012850 0.000257496 12 7 -0.000156289 0.000603467 0.001210282 13 6 -0.000398911 -0.000802564 -0.000206287 14 8 0.000421502 0.000098123 0.000164470 15 1 -0.000013107 -0.000167951 -0.000228801 16 6 -0.000146903 -0.000077790 0.000050650 17 1 0.000057668 0.000070475 -0.000011067 18 1 -0.000000222 0.000013791 -0.000016679 19 1 0.000039695 0.000048957 0.000006490 20 1 -0.000033529 -0.000204605 -0.000188520 21 6 -0.000041959 -0.000022464 0.000229056 22 6 0.000048195 0.000160261 0.000504994 23 8 0.000253656 -0.000107697 -0.000323052 24 1 -0.000018499 -0.000002156 0.000015129 25 1 0.000030860 -0.000053876 -0.000047477 26 1 0.000001874 0.000072591 -0.000055818 27 1 -0.000013219 0.000030472 -0.000107166 28 1 -0.000145001 -0.000171713 -0.000057948 29 1 0.000030184 0.000043684 0.000102099 30 1 -0.000013925 0.000101269 -0.000077873 31 1 -0.000116265 0.000002317 -0.000051468 32 8 0.000038046 -0.000641201 0.000461572 33 1 0.000303363 0.000136308 -0.000499312 34 8 0.000520605 -0.000217531 -0.000644536 35 1 -0.000125706 0.000384586 0.000133321 36 8 -0.000561508 -0.000059301 -0.000210047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235872 RMS 0.000385321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683455 RMS 0.000176884 Search for a local minimum. Step number 12 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -7.24D-05 DEPred=-5.60D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.3969D+00 5.9995D-01 Trust test= 1.29D+00 RLast= 2.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00378 0.00492 0.00722 0.00845 Eigenvalues --- 0.00992 0.01341 0.01398 0.01423 0.01500 Eigenvalues --- 0.01571 0.01691 0.01792 0.02123 0.02414 Eigenvalues --- 0.02965 0.03160 0.03216 0.03695 0.04181 Eigenvalues --- 0.04521 0.05205 0.05318 0.05484 0.05567 Eigenvalues --- 0.05851 0.06062 0.06221 0.06405 0.06814 Eigenvalues --- 0.07238 0.07264 0.07401 0.07695 0.08272 Eigenvalues --- 0.09058 0.11290 0.11848 0.13032 0.13336 Eigenvalues --- 0.13647 0.14968 0.15619 0.15974 0.15999 Eigenvalues --- 0.16002 0.16007 0.16032 0.16084 0.16463 Eigenvalues --- 0.17076 0.17490 0.18520 0.20328 0.21094 Eigenvalues --- 0.21521 0.22216 0.23053 0.23391 0.24388 Eigenvalues --- 0.25003 0.25045 0.25151 0.25408 0.26802 Eigenvalues --- 0.29415 0.29760 0.30232 0.31439 0.32896 Eigenvalues --- 0.33167 0.34072 0.34102 0.34162 0.34243 Eigenvalues --- 0.34262 0.34283 0.34335 0.34405 0.34438 Eigenvalues --- 0.34586 0.36506 0.37345 0.38818 0.40860 Eigenvalues --- 0.41592 0.42510 0.42811 0.44090 0.44959 Eigenvalues --- 0.46007 0.47563 0.47909 0.48143 0.49322 Eigenvalues --- 0.51218 0.52030 0.53007 0.56107 0.77377 Eigenvalues --- 0.90171 0.91846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.94196266D-05. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.68681 -0.41603 -0.37915 -0.01744 -0.01047 RFO-DIIS coefs: 0.14328 -0.04153 0.03453 0.00000 Iteration 1 RMS(Cart)= 0.02334859 RMS(Int)= 0.00051081 Iteration 2 RMS(Cart)= 0.00056440 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01931 -0.00034 0.00001 0.00062 0.00063 3.01994 R2 3.06582 0.00060 0.00099 -0.00068 0.00030 3.06612 R3 3.06525 0.00054 0.00157 -0.00029 0.00127 3.06652 R4 2.78461 0.00058 -0.00033 0.00048 0.00015 2.78476 R5 2.72233 0.00004 -0.00017 0.00001 -0.00016 2.72217 R6 2.87694 0.00006 0.00034 0.00005 0.00039 2.87733 R7 2.07084 -0.00005 0.00014 -0.00007 0.00008 2.07092 R8 2.07025 -0.00004 -0.00034 0.00023 -0.00011 2.07013 R9 2.71785 -0.00047 -0.00186 0.00022 -0.00165 2.71621 R10 2.90715 0.00032 0.00135 -0.00028 0.00107 2.90821 R11 2.06778 0.00004 -0.00003 0.00000 -0.00002 2.06775 R12 2.67465 -0.00023 -0.00201 0.00102 -0.00099 2.67367 R13 2.78996 0.00048 0.00154 -0.00040 0.00114 2.79110 R14 2.90121 0.00000 -0.00012 0.00017 0.00006 2.90127 R15 2.06588 0.00002 -0.00068 0.00015 -0.00053 2.06535 R16 2.61487 -0.00052 -0.00006 -0.00046 -0.00053 2.61434 R17 2.63037 0.00045 0.00076 0.00004 0.00080 2.63117 R18 2.55884 0.00011 -0.00031 0.00020 -0.00012 2.55872 R19 2.04553 -0.00007 0.00030 -0.00022 0.00008 2.04560 R20 2.76211 -0.00017 -0.00049 0.00015 -0.00033 2.76178 R21 2.83826 -0.00002 0.00050 -0.00037 0.00012 2.83838 R22 2.31076 -0.00010 -0.00026 0.00006 -0.00020 2.31056 R23 2.65961 0.00068 0.00149 -0.00027 0.00123 2.66083 R24 2.61276 -0.00035 0.00049 -0.00053 -0.00002 2.61274 R25 1.91602 -0.00001 0.00007 -0.00005 0.00002 1.91604 R26 2.31259 0.00029 -0.00014 0.00008 -0.00006 2.31253 R27 2.07112 0.00001 0.00032 -0.00009 0.00023 2.07135 R28 2.06780 0.00002 -0.00051 0.00032 -0.00019 2.06761 R29 2.07170 -0.00006 -0.00001 -0.00017 -0.00018 2.07151 R30 2.89631 -0.00011 0.00080 -0.00045 0.00036 2.89667 R31 2.07193 0.00002 -0.00031 0.00023 -0.00008 2.07185 R32 2.06499 -0.00010 0.00047 -0.00028 0.00019 2.06518 R33 2.68939 -0.00039 -0.00232 0.00077 -0.00156 2.68783 R34 2.07939 0.00001 -0.00010 0.00005 -0.00005 2.07935 R35 1.83362 -0.00000 0.00009 -0.00007 0.00002 1.83364 R36 1.83511 0.00018 0.00058 -0.00016 0.00042 1.83553 R37 1.83527 0.00018 0.00079 -0.00020 0.00059 1.83586 A1 1.77969 0.00016 0.00196 0.00022 0.00220 1.78188 A2 1.80276 0.00028 0.00641 0.00022 0.00664 1.80940 A3 2.01975 -0.00014 -0.00297 -0.00135 -0.00433 2.01543 A4 1.80587 -0.00034 -0.00682 -0.00094 -0.00777 1.79809 A5 2.01613 0.00005 0.00248 0.00090 0.00337 2.01950 A6 2.00805 0.00001 -0.00079 0.00086 0.00006 2.00812 A7 2.12778 0.00021 0.00063 -0.00081 -0.00018 2.12760 A8 1.87945 0.00020 -0.00099 0.00092 -0.00007 1.87937 A9 1.91997 -0.00012 -0.00257 0.00048 -0.00209 1.91787 A10 1.90076 -0.00012 0.00090 -0.00027 0.00063 1.90139 A11 1.93083 0.00017 0.00064 0.00083 0.00147 1.93230 A12 1.92899 -0.00012 0.00086 -0.00105 -0.00018 1.92881 A13 1.90359 -0.00001 0.00111 -0.00090 0.00022 1.90381 A14 1.91942 0.00016 0.00088 0.00098 0.00186 1.92128 A15 1.97093 -0.00019 0.00014 -0.00110 -0.00095 1.96998 A16 1.91101 0.00007 -0.00002 0.00013 0.00011 1.91112 A17 1.85603 -0.00001 -0.00092 0.00027 -0.00066 1.85537 A18 1.88320 -0.00004 0.00078 -0.00086 -0.00007 1.88313 A19 1.92074 0.00001 -0.00085 0.00059 -0.00026 1.92048 A20 1.93495 0.00012 0.00085 -0.00004 0.00078 1.93572 A21 1.89929 -0.00008 0.00245 -0.00081 0.00164 1.90093 A22 1.84973 0.00001 0.00101 -0.00005 0.00095 1.85068 A23 1.92817 0.00001 0.00146 -0.00063 0.00083 1.92900 A24 1.98896 0.00003 -0.00312 0.00128 -0.00184 1.98712 A25 1.86258 -0.00010 -0.00172 -0.00050 -0.00223 1.86035 A26 1.93553 0.00012 0.00013 0.00065 0.00078 1.93631 A27 2.13814 -0.00044 -0.00147 -0.00007 -0.00149 2.13665 A28 2.01526 0.00043 0.00072 0.00060 0.00138 2.01664 A29 2.12963 0.00001 0.00059 -0.00042 0.00021 2.12984 A30 2.15149 0.00021 0.00002 0.00053 0.00053 2.15202 A31 1.99206 0.00017 -0.00175 0.00172 -0.00003 1.99203 A32 2.13956 -0.00038 0.00168 -0.00226 -0.00058 2.13898 A33 2.07416 -0.00010 0.00014 -0.00045 -0.00032 2.07384 A34 2.15204 -0.00005 -0.00094 0.00061 -0.00033 2.15172 A35 2.05692 0.00014 0.00077 -0.00014 0.00062 2.05754 A36 2.19511 0.00011 -0.00005 0.00021 0.00015 2.19525 A37 1.98616 -0.00001 0.00004 0.00001 0.00005 1.98621 A38 2.10187 -0.00009 0.00002 -0.00017 -0.00016 2.10171 A39 2.23903 -0.00005 -0.00002 0.00016 0.00013 2.23916 A40 2.03284 -0.00024 -0.00037 -0.00056 -0.00097 2.03187 A41 2.01131 0.00030 0.00050 0.00037 0.00085 2.01216 A42 1.98585 -0.00006 -0.00079 0.00019 -0.00062 1.98523 A43 2.14263 0.00001 0.00042 -0.00007 0.00033 2.14296 A44 2.15469 0.00005 0.00044 -0.00014 0.00028 2.15497 A45 1.93579 -0.00003 -0.00045 0.00027 -0.00018 1.93561 A46 1.93433 -0.00000 -0.00025 -0.00001 -0.00026 1.93406 A47 1.93875 0.00002 -0.00012 0.00006 -0.00006 1.93869 A48 1.89921 -0.00002 -0.00033 -0.00026 -0.00059 1.89862 A49 1.85928 0.00005 -0.00080 0.00074 -0.00006 1.85922 A50 1.89427 -0.00001 0.00198 -0.00081 0.00117 1.89544 A51 1.78046 -0.00003 -0.00067 0.00070 0.00001 1.78047 A52 1.91767 -0.00001 -0.00032 0.00026 -0.00005 1.91762 A53 1.95644 0.00006 0.00066 -0.00012 0.00055 1.95699 A54 1.93266 -0.00005 -0.00046 -0.00027 -0.00073 1.93193 A55 1.98582 0.00002 0.00016 -0.00012 0.00005 1.98587 A56 1.88926 0.00000 0.00054 -0.00039 0.00014 1.88941 A57 1.78306 -0.00011 -0.00170 0.00050 -0.00122 1.78184 A58 1.85679 0.00010 -0.00074 0.00092 0.00018 1.85696 A59 1.95509 0.00003 0.00080 -0.00051 0.00030 1.95538 A60 1.96246 0.00001 -0.00053 0.00054 0.00001 1.96247 A61 1.96312 0.00001 0.00050 -0.00071 -0.00021 1.96291 A62 1.93568 -0.00004 0.00138 -0.00057 0.00081 1.93649 A63 1.88569 0.00004 0.00156 -0.00062 0.00094 1.88663 A64 1.91820 -0.00001 -0.00264 0.00111 -0.00154 1.91666 A65 1.91019 0.00010 -0.00492 0.00200 -0.00292 1.90728 D1 1.07363 -0.00022 -0.00653 -0.00304 -0.00957 1.06406 D2 -0.79632 0.00001 -0.00174 -0.00216 -0.00391 -0.80023 D3 -3.00659 -0.00012 -0.00374 -0.00256 -0.00630 -3.01290 D4 2.48327 0.00024 -0.02750 0.00867 -0.01882 2.46445 D5 -1.93238 0.00049 -0.02202 0.00870 -0.01333 -1.94571 D6 0.27794 0.00026 -0.02672 0.00967 -0.01706 0.26088 D7 -2.24562 0.00026 0.07374 0.00502 0.07874 -2.16688 D8 2.18747 0.00011 0.07171 0.00502 0.07676 2.26423 D9 -0.02794 0.00029 0.07431 0.00402 0.07832 0.05038 D10 -2.83070 -0.00025 -0.02290 -0.00626 -0.02917 -2.85987 D11 -0.72517 0.00000 -0.02425 -0.00441 -0.02865 -0.75383 D12 1.36022 -0.00015 -0.02387 -0.00538 -0.02926 1.33096 D13 1.05465 0.00007 -0.00717 -0.00016 -0.00732 1.04734 D14 3.12473 0.00004 -0.00763 0.00014 -0.00750 3.11723 D15 -1.01175 -0.00003 -0.00864 0.00023 -0.00842 -1.02016 D16 -1.04404 -0.00001 -0.00378 -0.00180 -0.00558 -1.04962 D17 1.02605 -0.00003 -0.00425 -0.00150 -0.00576 1.02028 D18 -3.11044 -0.00010 -0.00526 -0.00142 -0.00668 -3.11712 D19 3.12893 -0.00003 -0.00618 -0.00054 -0.00671 3.12223 D20 -1.08417 -0.00005 -0.00664 -0.00024 -0.00689 -1.09106 D21 1.06253 -0.00012 -0.00765 -0.00015 -0.00780 1.05473 D22 2.03727 -0.00017 -0.01041 -0.00055 -0.01096 2.02631 D23 -0.10219 -0.00002 -0.01053 0.00005 -0.01048 -0.11267 D24 -2.16246 -0.00001 -0.00945 -0.00034 -0.00979 -2.17225 D25 -1.65854 -0.00005 0.00761 -0.00188 0.00573 -1.65281 D26 2.56411 -0.00005 0.00927 -0.00307 0.00619 2.57031 D27 0.44632 -0.00009 0.00758 -0.00267 0.00490 0.45122 D28 0.44807 0.00002 0.00817 -0.00114 0.00703 0.45510 D29 -1.61246 0.00002 0.00983 -0.00234 0.00749 -1.60497 D30 2.55293 -0.00001 0.00814 -0.00194 0.00620 2.55913 D31 2.48336 -0.00002 0.00815 -0.00170 0.00644 2.48981 D32 0.42283 -0.00002 0.00981 -0.00290 0.00691 0.42974 D33 -1.69497 -0.00005 0.00812 -0.00250 0.00562 -1.68935 D34 -2.43777 0.00001 0.00988 0.00016 0.01004 -2.42773 D35 -0.29191 0.00002 0.00812 0.00121 0.00933 -0.28257 D36 1.80597 0.00017 0.00968 0.00161 0.01129 1.81727 D37 0.27558 0.00011 0.01905 0.00287 0.02191 0.29749 D38 -2.84781 -0.00004 0.01796 -0.00366 0.01428 -2.83353 D39 -1.78425 0.00013 0.01803 0.00269 0.02074 -1.76352 D40 1.37554 -0.00003 0.01694 -0.00384 0.01311 1.38865 D41 2.35647 0.00002 0.02113 0.00140 0.02253 2.37900 D42 -0.76692 -0.00013 0.02003 -0.00513 0.01490 -0.75202 D43 0.56125 0.00002 -0.00252 -0.00184 -0.00436 0.55690 D44 -1.48955 0.00010 -0.00151 -0.00200 -0.00351 -1.49306 D45 2.69219 0.00006 -0.00240 -0.00161 -0.00401 2.68818 D46 2.64931 -0.00005 -0.00062 -0.00214 -0.00275 2.64656 D47 0.59851 0.00003 0.00039 -0.00230 -0.00190 0.59660 D48 -1.50294 -0.00001 -0.00050 -0.00191 -0.00241 -1.50535 D49 -1.53182 -0.00006 -0.00497 -0.00140 -0.00637 -1.53818 D50 2.70056 0.00001 -0.00396 -0.00157 -0.00552 2.69504 D51 0.59912 -0.00003 -0.00485 -0.00118 -0.00602 0.59310 D52 -3.12514 -0.00013 -0.00399 -0.00283 -0.00683 -3.13197 D53 0.00352 -0.00018 -0.00852 -0.00350 -0.01202 -0.00850 D54 -0.00293 0.00003 -0.00283 0.00413 0.00130 -0.00163 D55 3.12573 -0.00002 -0.00736 0.00347 -0.00389 3.12184 D56 3.11788 0.00017 0.00248 0.00337 0.00584 3.12372 D57 -0.03085 -0.00004 0.00516 -0.00009 0.00507 -0.02578 D58 -0.00560 0.00002 0.00139 -0.00313 -0.00174 -0.00734 D59 3.12884 -0.00019 0.00407 -0.00659 -0.00250 3.12634 D60 0.01015 -0.00017 0.00556 -0.00500 0.00056 0.01070 D61 3.13957 -0.00012 0.00127 -0.00300 -0.00173 3.13784 D62 -3.11744 -0.00012 0.01048 -0.00431 0.00617 -3.11127 D63 0.01199 -0.00007 0.00619 -0.00232 0.00388 0.01586 D64 -3.13871 -0.00021 -0.00599 -0.00042 -0.00641 3.13806 D65 -0.00811 0.00023 -0.00661 0.00494 -0.00167 -0.00978 D66 0.01438 -0.00025 -0.00193 -0.00231 -0.00424 0.01014 D67 -3.13820 0.00019 -0.00255 0.00304 0.00050 -3.13770 D68 2.15396 -0.00008 -0.00611 -0.00214 -0.00825 2.14571 D69 0.04239 -0.00002 -0.00522 -0.00199 -0.00721 0.03518 D70 -2.06493 -0.00003 -0.00747 -0.00100 -0.00848 -2.07341 D71 -0.99969 -0.00003 -0.01036 -0.00016 -0.01052 -1.01022 D72 -3.11126 0.00002 -0.00947 -0.00001 -0.00949 -3.12075 D73 1.06461 0.00002 -0.01173 0.00097 -0.01075 1.05386 D74 -0.00069 -0.00019 0.00596 -0.00475 0.00121 0.00052 D75 -3.13625 -0.00010 -0.00512 0.00137 -0.00373 -3.13998 D76 3.13056 0.00022 0.00538 0.00029 0.00567 3.13623 D77 -0.00500 0.00031 -0.00570 0.00641 0.00073 -0.00427 D78 0.00739 0.00007 -0.00339 0.00384 0.00045 0.00784 D79 -3.12700 0.00028 -0.00609 0.00732 0.00122 -3.12578 D80 -3.14018 -0.00003 0.00754 -0.00222 0.00534 -3.13484 D81 0.00862 0.00018 0.00483 0.00126 0.00611 0.01473 D82 -0.59867 0.00003 -0.00303 0.00163 -0.00139 -0.60007 D83 1.38498 0.00009 -0.00504 0.00319 -0.00185 1.38314 D84 -2.69794 0.00006 -0.00320 0.00229 -0.00091 -2.69885 D85 1.44134 -0.00002 -0.00395 0.00219 -0.00176 1.43958 D86 -2.85819 0.00004 -0.00596 0.00375 -0.00221 -2.86040 D87 -0.65793 0.00001 -0.00412 0.00284 -0.00128 -0.65921 D88 -2.70933 -0.00003 -0.00348 0.00139 -0.00209 -2.71142 D89 -0.72567 0.00002 -0.00549 0.00295 -0.00254 -0.72821 D90 1.47458 -0.00001 -0.00365 0.00204 -0.00160 1.47298 D91 3.00605 -0.00006 0.00813 -0.00119 0.00693 3.01298 D92 1.06803 0.00002 0.01080 -0.00255 0.00826 1.07629 D93 -1.14698 0.00002 0.00945 -0.00157 0.00788 -1.13910 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.126666 0.001800 NO RMS Displacement 0.023340 0.001200 NO Predicted change in Energy=-3.419368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.223687 0.154353 -0.054059 2 8 0 0.195321 0.300411 1.537084 3 6 0 1.403446 0.320561 2.321363 4 6 0 1.017592 0.063620 3.771697 5 8 0 0.373092 -1.215521 3.891738 6 6 0 1.138545 -2.093183 4.695215 7 7 0 1.116587 -3.439620 4.088492 8 6 0 0.740876 -3.655068 2.774582 9 6 0 0.703899 -4.882255 2.203616 10 6 0 1.064678 -6.046022 3.010700 11 8 0 1.072139 -7.207124 2.627591 12 7 0 1.432133 -5.729044 4.332484 13 6 0 1.487324 -4.484071 4.931299 14 8 0 1.836860 -4.307723 6.090721 15 1 0 1.691727 -6.507802 4.927620 16 6 0 0.291442 -5.116221 0.778427 17 1 0 1.082775 -5.631471 0.221853 18 1 0 0.067990 -4.169292 0.277908 19 1 0 -0.595768 -5.757823 0.725021 20 1 0 0.459708 -2.755879 2.241495 21 6 0 2.540825 -1.474199 4.782265 22 6 0 2.232134 0.025787 4.716076 23 8 0 1.787004 0.544080 5.963587 24 1 0 2.499169 0.423353 6.611482 25 1 0 3.077277 0.612173 4.325387 26 1 0 3.139670 -1.784973 3.918064 27 1 0 3.068304 -1.775920 5.690581 28 1 0 0.692392 -2.191010 5.688131 29 1 0 0.309328 0.829330 4.102361 30 1 0 2.094275 -0.450370 1.961670 31 1 0 1.877800 1.302635 2.218548 32 8 0 0.940336 -1.288032 -0.250320 33 1 0 0.519486 -1.767919 -0.982480 34 8 0 1.375374 1.200600 -0.514761 35 1 0 1.001935 1.826189 -1.157397 36 8 0 -1.075820 0.319630 -0.729007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598085 0.000000 3 C 2.657459 1.440509 0.000000 4 C 3.908315 2.392842 1.522620 0.000000 5 O 4.179497 2.806073 2.426367 1.437356 0.000000 6 C 5.333290 4.073420 3.395807 2.349322 1.414844 7 N 5.556495 4.620199 4.164612 3.518927 2.353320 8 C 4.772879 4.180292 4.055864 3.859980 2.708264 9 C 5.540317 5.250041 5.250954 5.197976 4.050201 10 C 6.967400 6.573015 6.412748 6.157033 4.958655 11 O 7.880511 7.636824 7.541192 7.360412 6.163282 12 N 7.437503 6.760051 6.375198 5.834491 4.657007 13 C 6.925716 6.006765 5.468390 4.716653 3.606331 14 O 7.763425 6.683199 5.984724 5.015747 4.066922 15 H 8.447282 7.751562 7.314521 6.706280 5.551584 16 C 5.336344 5.470347 5.759844 6.026418 4.991477 17 H 5.855759 6.140409 6.319609 6.711163 5.785527 18 H 4.339164 4.645425 5.110571 5.570086 4.677352 19 H 6.019326 6.163397 6.594840 6.765676 5.621325 20 H 3.714125 3.147539 3.218929 3.256122 2.259094 21 C 5.604582 4.379706 3.251282 2.388802 2.357758 22 C 5.177314 3.785501 2.551131 1.538959 2.382523 23 O 6.229600 4.710282 3.669179 2.372176 3.063968 24 H 7.048377 5.574257 4.429029 3.223174 3.821402 25 H 5.247106 4.022126 2.627329 2.202223 3.292588 26 H 5.295441 4.322855 3.161835 2.818144 2.824699 27 H 6.694676 5.460468 4.303326 3.357297 3.288472 28 H 6.220382 4.866769 4.260130 2.976882 2.068950 29 H 4.211741 2.621717 2.151254 1.094207 2.056658 30 H 2.815662 2.085658 1.095882 2.167863 2.696867 31 H 3.036344 2.073543 1.095468 2.165037 3.377102 32 O 1.622522 2.504598 3.068484 4.243766 4.181348 33 H 2.155132 3.275863 4.007308 5.119067 4.907605 34 O 1.622733 2.532377 2.969655 4.449096 5.124397 35 H 2.148968 3.199821 3.811811 5.234775 5.928003 36 O 1.473632 2.598334 3.930842 4.970337 5.080090 6 7 8 9 10 6 C 0.000000 7 N 1.476986 0.000000 8 C 2.507280 1.383451 0.000000 9 C 3.765090 2.409204 1.354015 0.000000 10 C 4.297439 2.820933 2.424307 1.461472 0.000000 11 O 5.516509 4.041076 3.570496 2.391730 1.222696 12 N 3.665686 2.323911 2.684450 2.404050 1.408052 13 C 2.427700 1.392353 2.428139 2.865756 2.511379 14 O 2.709109 2.298111 3.553015 4.089409 3.620010 15 H 4.455208 3.232439 3.698348 3.322409 2.069061 16 C 5.019719 3.801104 2.514279 1.502007 2.538793 17 H 5.703820 4.444801 3.246459 2.152268 2.819547 18 H 4.996891 4.019022 2.636397 2.149663 3.461742 19 H 5.674493 4.429353 3.226283 2.154530 2.839801 20 H 2.630727 2.076148 1.082487 2.140686 3.432595 21 C 1.535287 2.524411 3.467967 4.651727 5.120451 22 C 2.384619 3.694232 4.420627 5.721611 6.413901 23 O 2.997403 4.453684 5.375591 6.689963 7.257461 24 H 3.443302 4.816592 5.869148 7.127534 7.541631 25 H 3.348792 4.507488 5.106183 6.350084 7.078879 26 H 2.168745 2.619115 3.249464 4.297146 4.825498 27 H 2.194397 3.023868 4.177459 5.234372 5.424947 28 H 1.092934 2.073116 3.261070 4.402814 4.708328 29 H 3.095183 4.344628 4.696707 6.031842 7.002339 30 H 3.329342 3.796690 3.572478 4.651159 5.785486 31 H 4.267546 5.154135 5.116696 6.295325 7.435821 32 O 5.014565 4.846203 3.846124 4.358456 5.769591 33 H 5.720599 5.372697 4.210209 4.459182 5.877490 34 O 6.168382 6.541295 5.899141 6.696385 8.064672 35 H 7.045084 7.433791 6.750762 7.509225 8.907788 36 O 6.336187 6.492065 5.601227 6.231154 7.686916 11 12 13 14 15 11 O 0.000000 12 N 2.284946 0.000000 13 C 3.590887 1.382600 0.000000 14 O 4.580894 2.296814 1.223737 0.000000 15 H 2.482554 1.013923 2.034030 2.492832 0.000000 16 C 2.898408 3.782599 4.367619 5.591284 4.594899 17 H 2.875825 4.126604 4.864059 6.063379 4.825248 18 H 3.969603 4.553384 4.875208 6.077570 5.452062 19 H 2.915846 4.138478 4.863589 6.067224 4.843237 20 H 4.509736 3.762653 3.358227 4.372792 4.775988 21 C 6.298101 4.419865 3.192397 3.199450 5.106784 22 C 7.617241 5.822820 4.576012 4.563464 6.559312 23 O 8.468829 6.491419 5.141763 4.853725 7.128207 24 H 8.725364 6.647133 5.284851 4.805510 7.178318 25 H 8.248909 6.551152 5.372782 5.372190 7.278494 26 H 5.944722 4.317768 3.322953 3.575195 5.041909 27 H 6.547103 4.488727 3.226466 2.843694 4.986760 28 H 5.888337 3.860399 2.542212 2.439746 4.495747 29 H 8.206182 6.657772 5.505184 5.716314 7.511696 30 H 6.865998 5.824396 5.045575 5.656368 6.756580 31 H 8.557593 7.356076 6.402925 6.817002 8.269015 32 O 6.582962 6.400511 6.112531 7.080331 7.390645 33 H 6.551563 6.691209 6.579284 7.629958 7.666154 34 O 8.980876 8.456888 7.873219 8.613186 9.441347 35 H 9.794478 9.349086 8.782210 9.531904 10.342082 36 O 8.516602 8.276169 7.853936 8.740983 9.288195 16 17 18 19 20 16 C 0.000000 17 H 1.096114 0.000000 18 H 1.094132 1.780702 0.000000 19 H 1.096196 1.756887 1.778740 0.000000 20 H 2.782103 3.568781 2.450889 3.524967 0.000000 21 C 5.861294 6.340834 5.802385 6.681982 3.525516 22 C 6.761037 7.315985 6.479163 7.574675 4.123435 23 O 7.820589 8.461730 7.582733 8.534293 5.148341 24 H 8.341791 8.915964 8.192507 9.079427 5.776132 25 H 7.290837 7.733054 6.949842 8.187231 4.747425 26 H 5.391376 5.717371 5.326437 6.319221 3.306922 27 H 6.557273 6.979583 6.635295 7.344233 4.434105 28 H 5.729120 6.470654 5.794307 6.246117 3.500359 29 H 6.811641 7.576181 6.298485 7.457628 4.042173 30 H 5.140081 5.558228 4.557550 6.077391 2.839979 31 H 6.766993 7.259523 6.081404 7.628842 4.299191 32 O 4.016766 4.371350 3.056414 4.825964 2.931675 33 H 3.789977 4.085921 2.749367 4.480924 3.372485 34 O 6.538308 6.877892 5.583306 7.337718 4.908066 35 H 7.242187 7.584561 6.235234 7.975800 5.730779 36 O 5.804330 6.401506 4.740527 6.267383 4.543180 21 22 23 24 25 21 C 0.000000 22 C 1.532851 0.000000 23 O 2.457076 1.422340 0.000000 24 H 2.635996 1.954975 0.970320 0.000000 25 H 2.202151 1.100343 2.086418 2.365606 0.000000 26 H 1.096375 2.176993 3.382064 3.541390 2.432307 27 H 1.092844 2.212462 2.664332 2.451280 2.750787 28 H 2.179705 2.868778 2.958846 3.309367 3.924613 29 H 3.278429 2.172443 2.393545 3.354982 2.785397 30 H 3.033709 2.798658 4.135056 4.748482 2.771723 31 H 3.837063 2.827285 3.822168 4.522953 2.520764 32 O 5.284234 5.297165 6.533461 7.241762 5.395775 33 H 6.115911 6.214829 7.429656 8.147949 6.354572 34 O 6.047421 5.429169 6.524527 7.256057 5.164276 35 H 6.967089 6.265184 7.277950 8.035244 5.986802 36 O 6.831695 6.377918 7.282647 8.165419 6.548335 26 27 28 29 30 26 H 0.000000 27 H 1.773976 0.000000 28 H 3.047486 2.411900 0.000000 29 H 3.857380 4.113602 3.432762 0.000000 30 H 2.588724 4.075609 4.345297 3.066957 0.000000 31 H 3.743527 4.790596 5.064459 2.496572 1.784902 32 O 4.739139 6.329343 6.011825 4.881314 2.631758 33 H 5.557066 7.143268 6.686251 5.713623 3.589417 34 O 5.628172 7.087450 7.102488 4.753116 3.061899 35 H 6.585644 8.008738 7.943233 5.398008 4.013043 36 O 6.617777 7.923143 7.114038 5.051786 4.228728 31 32 33 34 35 31 H 0.000000 32 O 3.699419 0.000000 33 H 4.638955 0.971321 0.000000 34 O 2.780975 2.540172 3.124645 0.000000 35 H 3.526791 3.244219 3.630560 0.971494 0.000000 36 O 4.286986 2.622710 2.639529 2.613496 2.601981 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.405617 -1.210273 -0.090181 2 8 0 2.693610 0.141155 -0.559821 3 6 0 2.156615 1.086760 0.384919 4 6 0 1.221146 2.018117 -0.373924 5 8 0 0.156042 1.264171 -0.976511 6 6 0 -1.095391 1.630695 -0.427547 7 7 0 -1.906801 0.412484 -0.229902 8 6 0 -1.352192 -0.854908 -0.221906 9 6 0 -2.080289 -1.983955 -0.053130 10 6 0 -3.527353 -1.870288 0.117122 11 8 0 -4.303959 -2.801475 0.274471 12 7 0 -3.999666 -0.543998 0.095095 13 6 0 -3.273388 0.621605 -0.064514 14 8 0 -3.776476 1.737096 -0.053741 15 1 0 -4.999122 -0.419073 0.211370 16 6 0 -1.478363 -3.360071 -0.049179 17 1 0 -1.711149 -3.886056 0.883890 18 1 0 -0.391376 -3.309287 -0.163220 19 1 0 -1.887039 -3.971478 -0.862082 20 1 0 -0.281516 -0.870531 -0.380611 21 6 0 -0.783498 2.386543 0.871885 22 6 0 0.550237 3.062919 0.535287 23 8 0 0.381229 4.233426 -0.254904 24 1 0 -0.144735 4.868759 0.256207 25 1 0 1.151295 3.276787 1.431804 26 1 0 -0.659628 1.674725 1.696512 27 1 0 -1.577529 3.087507 1.141089 28 1 0 -1.648881 2.264558 -1.124949 29 1 0 1.774144 2.518060 -1.174886 30 1 0 1.616546 0.556270 1.177298 31 1 0 2.982356 1.651893 0.830818 32 8 0 2.211114 -1.964162 0.708188 33 1 0 2.241850 -2.917248 0.523397 34 8 0 4.395017 -0.728135 1.102250 35 1 0 5.303806 -1.002337 0.895568 36 8 0 4.051778 -1.991119 -1.159922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3595487 0.1945975 0.1332884 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2002.2070507376 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000115 -0.000598 -0.002050 Ang= -0.25 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83983208 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000369311 0.000092736 0.000254791 2 8 0.000000022 0.000164764 -0.000252697 3 6 0.000112112 -0.000386106 0.000151438 4 6 -0.000214363 -0.000115358 -0.000169038 5 8 0.000026527 0.000038380 0.000055397 6 6 0.000602779 0.000173798 0.000016611 7 7 -0.000880640 -0.000175936 -0.000309543 8 6 0.000438108 0.000417305 0.000856290 9 6 -0.000399296 -0.000187400 -0.000237588 10 6 0.000785828 0.000068273 -0.000712291 11 8 -0.000209282 -0.000013058 0.000165486 12 7 -0.000304406 0.000454588 0.000814260 13 6 -0.000295527 -0.000615134 -0.000280668 14 8 0.000370839 0.000081463 0.000077438 15 1 0.000074282 -0.000094100 -0.000190281 16 6 0.000040535 -0.000188773 0.000117203 17 1 0.000015310 0.000060906 -0.000010202 18 1 -0.000045720 0.000057806 -0.000066877 19 1 -0.000006298 0.000092101 0.000003309 20 1 0.000066743 -0.000168460 -0.000227608 21 6 -0.000055865 0.000201185 0.000184027 22 6 0.000050207 -0.000093580 0.000100084 23 8 0.000120666 0.000160457 0.000005716 24 1 -0.000033096 -0.000068095 -0.000036163 25 1 0.000021229 -0.000001203 -0.000075890 26 1 0.000056991 0.000031443 -0.000032622 27 1 -0.000065185 0.000026990 -0.000114571 28 1 -0.000230301 -0.000036922 -0.000019320 29 1 -0.000030127 -0.000003389 0.000068477 30 1 0.000054057 0.000109573 -0.000016564 31 1 -0.000019595 0.000031646 -0.000005807 32 8 -0.000476924 -0.000364292 0.000671666 33 1 0.000480756 0.000278258 -0.000440917 34 8 0.000041682 -0.000180081 -0.000556111 35 1 0.000028983 0.000230374 0.000261993 36 8 -0.000490340 -0.000080161 -0.000049431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880640 RMS 0.000281759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470544 RMS 0.000126420 Search for a local minimum. Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -5.88D-05 DEPred=-3.42D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.3969D+00 4.9100D-01 Trust test= 1.72D+00 RLast= 1.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00333 0.00491 0.00719 0.00846 Eigenvalues --- 0.01003 0.01343 0.01374 0.01412 0.01482 Eigenvalues --- 0.01522 0.01684 0.01798 0.02113 0.02388 Eigenvalues --- 0.02935 0.03150 0.03266 0.03682 0.04035 Eigenvalues --- 0.04461 0.05192 0.05299 0.05544 0.05574 Eigenvalues --- 0.05841 0.06091 0.06252 0.06380 0.06795 Eigenvalues --- 0.07250 0.07264 0.07398 0.07701 0.08194 Eigenvalues --- 0.09025 0.11276 0.11841 0.12989 0.13500 Eigenvalues --- 0.13636 0.15086 0.15620 0.15983 0.15999 Eigenvalues --- 0.16002 0.16007 0.16036 0.16090 0.16467 Eigenvalues --- 0.17141 0.17330 0.18795 0.20332 0.21135 Eigenvalues --- 0.21510 0.22186 0.23080 0.23405 0.24170 Eigenvalues --- 0.25003 0.25083 0.25122 0.25412 0.26877 Eigenvalues --- 0.29375 0.29672 0.30231 0.31423 0.32861 Eigenvalues --- 0.33021 0.34076 0.34110 0.34161 0.34243 Eigenvalues --- 0.34256 0.34282 0.34334 0.34397 0.34500 Eigenvalues --- 0.34581 0.36158 0.36507 0.38820 0.40649 Eigenvalues --- 0.41624 0.42519 0.42824 0.44184 0.44957 Eigenvalues --- 0.45236 0.47666 0.47939 0.48203 0.48663 Eigenvalues --- 0.51218 0.52086 0.53027 0.56192 0.76913 Eigenvalues --- 0.90063 0.91837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.86066175D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.34271 -0.87562 -1.17476 0.91037 -0.09579 RFO-DIIS coefs: -0.16413 0.05723 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03048535 RMS(Int)= 0.00059262 Iteration 2 RMS(Cart)= 0.00076034 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01994 -0.00014 -0.00048 0.00103 0.00055 3.02049 R2 3.06612 0.00005 0.00133 -0.00140 -0.00007 3.06605 R3 3.06652 0.00017 0.00215 -0.00080 0.00135 3.06787 R4 2.78476 0.00045 0.00054 -0.00023 0.00031 2.78507 R5 2.72217 0.00010 0.00007 0.00001 0.00007 2.72224 R6 2.87733 -0.00001 0.00016 0.00031 0.00047 2.87780 R7 2.07092 -0.00004 -0.00002 0.00004 0.00002 2.07093 R8 2.07013 0.00002 -0.00013 0.00016 0.00004 2.07017 R9 2.71621 -0.00014 -0.00284 0.00097 -0.00187 2.71434 R10 2.90821 0.00011 0.00191 -0.00109 0.00081 2.90903 R11 2.06775 0.00004 0.00004 -0.00004 -0.00000 2.06775 R12 2.67367 -0.00007 -0.00160 0.00083 -0.00077 2.67290 R13 2.79110 0.00020 0.00226 -0.00091 0.00135 2.79245 R14 2.90127 0.00007 0.00011 0.00036 0.00047 2.90174 R15 2.06535 0.00008 -0.00052 0.00006 -0.00046 2.06489 R16 2.61434 -0.00045 -0.00116 -0.00023 -0.00138 2.61297 R17 2.63117 0.00021 0.00108 -0.00001 0.00107 2.63224 R18 2.55872 0.00016 0.00007 0.00017 0.00025 2.55897 R19 2.04560 -0.00005 -0.00006 0.00009 0.00003 2.04563 R20 2.76178 -0.00010 -0.00077 0.00031 -0.00047 2.76132 R21 2.83838 -0.00005 0.00012 -0.00016 -0.00004 2.83834 R22 2.31056 -0.00004 -0.00032 0.00009 -0.00023 2.31033 R23 2.66083 0.00035 0.00243 -0.00071 0.00171 2.66255 R24 2.61274 -0.00034 -0.00060 -0.00001 -0.00062 2.61212 R25 1.91604 -0.00002 -0.00003 0.00002 -0.00001 1.91603 R26 2.31253 0.00019 -0.00001 0.00003 0.00003 2.31256 R27 2.07135 -0.00001 0.00031 -0.00007 0.00024 2.07160 R28 2.06761 0.00009 -0.00014 0.00019 0.00006 2.06767 R29 2.07151 -0.00005 -0.00032 0.00002 -0.00030 2.07121 R30 2.89667 -0.00009 0.00053 -0.00015 0.00040 2.89706 R31 2.07185 0.00005 0.00001 -0.00000 0.00001 2.07186 R32 2.06518 -0.00013 0.00003 -0.00009 -0.00006 2.06512 R33 2.68783 -0.00002 -0.00228 0.00080 -0.00148 2.68636 R34 2.07935 0.00004 0.00001 0.00012 0.00013 2.07947 R35 1.83364 -0.00004 -0.00002 -0.00005 -0.00007 1.83357 R36 1.83553 -0.00001 0.00052 -0.00023 0.00029 1.83582 R37 1.83586 -0.00004 0.00070 -0.00026 0.00044 1.83630 A1 1.78188 -0.00011 0.00156 -0.00122 0.00033 1.78222 A2 1.80940 0.00011 0.00695 -0.00016 0.00678 1.81617 A3 2.01543 -0.00008 -0.00447 -0.00049 -0.00496 2.01046 A4 1.79809 -0.00008 -0.00812 0.00032 -0.00779 1.79030 A5 2.01950 0.00009 0.00383 0.00066 0.00449 2.02400 A6 2.00812 0.00005 0.00034 0.00072 0.00107 2.00919 A7 2.12760 0.00002 0.00056 -0.00088 -0.00032 2.12728 A8 1.87937 0.00011 -0.00017 0.00055 0.00038 1.87976 A9 1.91787 -0.00002 -0.00327 0.00119 -0.00208 1.91579 A10 1.90139 -0.00006 0.00109 -0.00032 0.00077 1.90216 A11 1.93230 0.00007 0.00233 -0.00035 0.00198 1.93428 A12 1.92881 -0.00007 -0.00043 -0.00024 -0.00067 1.92814 A13 1.90381 -0.00003 0.00039 -0.00079 -0.00041 1.90340 A14 1.92128 0.00005 0.00208 0.00056 0.00265 1.92393 A15 1.96998 -0.00016 -0.00193 -0.00064 -0.00255 1.96743 A16 1.91112 0.00009 0.00076 -0.00007 0.00069 1.91181 A17 1.85537 0.00005 -0.00077 0.00030 -0.00049 1.85487 A18 1.88313 -0.00004 0.00025 -0.00073 -0.00047 1.88266 A19 1.92048 0.00001 -0.00034 0.00058 0.00023 1.92071 A20 1.93572 0.00002 0.00159 0.00002 0.00153 1.93725 A21 1.90093 -0.00024 0.00158 -0.00155 0.00004 1.90097 A22 1.85068 -0.00004 0.00132 -0.00037 0.00091 1.85159 A23 1.92900 0.00001 0.00080 -0.00098 -0.00017 1.92883 A24 1.98712 0.00024 -0.00231 0.00183 -0.00046 1.98667 A25 1.86035 -0.00005 -0.00304 0.00073 -0.00231 1.85804 A26 1.93631 0.00007 0.00178 0.00022 0.00200 1.93830 A27 2.13665 -0.00033 -0.00200 -0.00019 -0.00225 2.13440 A28 2.01664 0.00036 0.00194 0.00049 0.00237 2.01901 A29 2.12984 -0.00003 0.00020 -0.00028 -0.00010 2.12974 A30 2.15202 0.00018 0.00111 0.00013 0.00126 2.15328 A31 1.99203 0.00018 0.00088 0.00024 0.00111 1.99314 A32 2.13898 -0.00036 -0.00209 -0.00034 -0.00245 2.13654 A33 2.07384 -0.00014 -0.00077 -0.00010 -0.00086 2.07298 A34 2.15172 0.00004 -0.00050 0.00037 -0.00013 2.15159 A35 2.05754 0.00010 0.00123 -0.00024 0.00099 2.05853 A36 2.19525 0.00011 0.00072 -0.00002 0.00069 2.19594 A37 1.98621 -0.00001 0.00004 -0.00003 -0.00002 1.98619 A38 2.10171 -0.00010 -0.00068 0.00005 -0.00065 2.10106 A39 2.23916 0.00000 0.00022 0.00008 0.00033 2.23949 A40 2.03187 -0.00018 -0.00218 0.00025 -0.00188 2.02999 A41 2.01216 0.00018 0.00182 -0.00034 0.00153 2.01369 A42 1.98523 -0.00000 -0.00089 0.00020 -0.00068 1.98455 A43 2.14296 -0.00002 -0.00013 0.00033 0.00020 2.14316 A44 2.15497 0.00002 0.00099 -0.00052 0.00047 2.15544 A45 1.93561 0.00001 -0.00023 0.00049 0.00027 1.93587 A46 1.93406 0.00003 -0.00044 0.00026 -0.00018 1.93388 A47 1.93869 -0.00000 -0.00005 -0.00028 -0.00033 1.93836 A48 1.89862 -0.00003 -0.00092 0.00021 -0.00072 1.89790 A49 1.85922 0.00005 0.00019 0.00015 0.00034 1.85956 A50 1.89544 -0.00005 0.00150 -0.00086 0.00064 1.89608 A51 1.78047 0.00006 0.00068 0.00091 0.00156 1.78203 A52 1.91762 -0.00001 -0.00066 0.00068 0.00002 1.91764 A53 1.95699 0.00000 0.00107 -0.00087 0.00022 1.95721 A54 1.93193 -0.00008 -0.00170 0.00038 -0.00131 1.93062 A55 1.98587 0.00003 0.00044 -0.00049 -0.00004 1.98583 A56 1.88941 0.00001 0.00011 -0.00050 -0.00039 1.88901 A57 1.78184 -0.00009 -0.00166 0.00030 -0.00137 1.78047 A58 1.85696 0.00007 0.00064 -0.00005 0.00059 1.85756 A59 1.95538 0.00001 0.00002 -0.00018 -0.00015 1.95523 A60 1.96247 0.00006 0.00069 0.00023 0.00092 1.96339 A61 1.96291 0.00001 -0.00087 0.00013 -0.00073 1.96218 A62 1.93649 -0.00005 0.00105 -0.00039 0.00065 1.93714 A63 1.88663 -0.00007 0.00125 -0.00086 0.00038 1.88701 A64 1.91666 0.00004 -0.00185 0.00182 -0.00003 1.91663 A65 1.90728 0.00021 -0.00273 0.00233 -0.00040 1.90688 D1 1.06406 -0.00010 -0.01333 -0.00171 -0.01505 1.04901 D2 -0.80023 -0.00001 -0.00722 -0.00161 -0.00882 -0.80905 D3 -3.01290 -0.00011 -0.01008 -0.00209 -0.01217 -3.02506 D4 2.46445 0.00035 -0.00760 0.01141 0.00379 2.46824 D5 -1.94571 0.00041 -0.00214 0.01095 0.00882 -1.93689 D6 0.26088 0.00047 -0.00547 0.01254 0.00707 0.26794 D7 -2.16688 0.00015 0.07878 0.00459 0.08337 -2.08351 D8 2.26423 0.00026 0.07760 0.00585 0.08344 2.34767 D9 0.05038 0.00017 0.07860 0.00431 0.08292 0.13330 D10 -2.85987 -0.00009 -0.03637 0.00030 -0.03607 -2.89594 D11 -0.75383 0.00005 -0.03556 0.00090 -0.03465 -0.78848 D12 1.33096 -0.00003 -0.03638 0.00045 -0.03592 1.29504 D13 1.04734 0.00004 -0.01325 0.00203 -0.01120 1.03613 D14 3.11723 0.00004 -0.01405 0.00238 -0.01168 3.10556 D15 -1.02016 0.00001 -0.01527 0.00263 -0.01265 -1.03281 D16 -1.04962 -0.00004 -0.01053 0.00045 -0.01007 -1.05968 D17 1.02028 -0.00004 -0.01133 0.00079 -0.01054 1.00974 D18 -3.11712 -0.00008 -0.01255 0.00104 -0.01151 -3.12863 D19 3.12223 -0.00000 -0.01227 0.00184 -0.01042 3.11181 D20 -1.09106 -0.00001 -0.01307 0.00218 -0.01090 -1.10196 D21 1.05473 -0.00004 -0.01430 0.00243 -0.01187 1.04286 D22 2.02631 -0.00016 -0.01600 -0.00092 -0.01692 2.00939 D23 -0.11267 -0.00002 -0.01439 -0.00065 -0.01506 -0.12773 D24 -2.17225 -0.00005 -0.01372 -0.00111 -0.01484 -2.18709 D25 -1.65281 0.00001 0.00753 -0.00107 0.00645 -1.64636 D26 2.57031 -0.00004 0.00724 -0.00144 0.00580 2.57610 D27 0.45122 -0.00003 0.00552 -0.00082 0.00470 0.45592 D28 0.45510 0.00001 0.00845 -0.00055 0.00789 0.46299 D29 -1.60497 -0.00004 0.00816 -0.00093 0.00724 -1.59773 D30 2.55913 -0.00003 0.00644 -0.00030 0.00614 2.56527 D31 2.48981 0.00000 0.00815 -0.00095 0.00718 2.49699 D32 0.42974 -0.00005 0.00786 -0.00133 0.00653 0.43627 D33 -1.68935 -0.00004 0.00614 -0.00070 0.00543 -1.68392 D34 -2.42773 -0.00009 0.01509 0.00057 0.01567 -2.41206 D35 -0.28257 0.00004 0.01400 0.00168 0.01569 -0.26688 D36 1.81727 0.00011 0.01737 0.00117 0.01854 1.83581 D37 0.29749 0.00008 0.03200 -0.00072 0.03127 0.32876 D38 -2.83353 -0.00007 0.01468 -0.00276 0.01191 -2.82161 D39 -1.76352 0.00014 0.03071 -0.00034 0.03038 -1.73314 D40 1.38865 -0.00001 0.01338 -0.00237 0.01103 1.39967 D41 2.37900 -0.00007 0.03210 -0.00230 0.02980 2.40880 D42 -0.75202 -0.00021 0.01478 -0.00434 0.01044 -0.74158 D43 0.55690 -0.00000 -0.00779 -0.00189 -0.00967 0.54723 D44 -1.49306 0.00007 -0.00591 -0.00309 -0.00899 -1.50205 D45 2.68818 0.00007 -0.00630 -0.00235 -0.00865 2.67953 D46 2.64656 -0.00018 -0.00629 -0.00299 -0.00928 2.63728 D47 0.59660 -0.00011 -0.00441 -0.00419 -0.00859 0.58801 D48 -1.50535 -0.00011 -0.00480 -0.00345 -0.00825 -1.51360 D49 -1.53818 -0.00003 -0.01053 -0.00060 -0.01113 -1.54931 D50 2.69504 0.00004 -0.00865 -0.00179 -0.01044 2.68460 D51 0.59310 0.00004 -0.00904 -0.00106 -0.01011 0.58299 D52 -3.13197 -0.00013 -0.01371 -0.00153 -0.01520 3.13602 D53 -0.00850 -0.00010 -0.02026 0.00043 -0.01981 -0.02831 D54 -0.00163 0.00003 0.00475 0.00064 0.00539 0.00376 D55 3.12184 0.00005 -0.00180 0.00260 0.00078 3.12262 D56 3.12372 0.00015 0.01090 0.00017 0.01111 3.13484 D57 -0.02578 -0.00006 0.00870 0.00098 0.00971 -0.01607 D58 -0.00734 0.00001 -0.00631 -0.00186 -0.00817 -0.01551 D59 3.12634 -0.00020 -0.00851 -0.00105 -0.00957 3.11677 D60 0.01070 -0.00011 -0.00032 -0.00108 -0.00140 0.00931 D61 3.13784 -0.00005 -0.00255 0.00100 -0.00154 3.13630 D62 -3.11127 -0.00015 0.00676 -0.00321 0.00355 -3.10772 D63 0.01586 -0.00009 0.00453 -0.00113 0.00340 0.01927 D64 3.13806 -0.00007 -0.00598 0.00189 -0.00410 3.13396 D65 -0.00978 0.00016 -0.00177 0.00268 0.00091 -0.00888 D66 0.01014 -0.00012 -0.00386 -0.00009 -0.00395 0.00619 D67 -3.13770 0.00010 0.00035 0.00070 0.00105 -3.13665 D68 2.14571 -0.00006 -0.01136 0.00046 -0.01089 2.13481 D69 0.03518 -0.00004 -0.00974 -0.00030 -0.01004 0.02513 D70 -2.07341 0.00001 -0.01131 0.00080 -0.01051 -2.08391 D71 -1.01022 0.00000 -0.01358 0.00253 -0.01105 -1.02127 D72 -3.12075 0.00002 -0.01196 0.00176 -0.01020 -3.13095 D73 1.05386 0.00006 -0.01352 0.00286 -0.01066 1.04319 D74 0.00052 -0.00014 -0.00036 -0.00448 -0.00484 -0.00432 D75 -3.13998 0.00001 -0.00201 0.00246 0.00048 -3.13950 D76 3.13623 0.00007 0.00363 -0.00374 -0.00013 3.13610 D77 -0.00427 0.00022 0.00197 0.00321 0.00519 0.00092 D78 0.00784 0.00006 0.00428 0.00406 0.00835 0.01619 D79 -3.12578 0.00027 0.00650 0.00325 0.00976 -3.11601 D80 -3.13484 -0.00009 0.00588 -0.00282 0.00307 -3.13177 D81 0.01473 0.00012 0.00810 -0.00363 0.00448 0.01921 D82 -0.60007 0.00002 -0.00014 0.00118 0.00106 -0.59901 D83 1.38314 0.00007 -0.00000 0.00138 0.00138 1.38452 D84 -2.69885 0.00006 0.00127 0.00115 0.00242 -2.69643 D85 1.43958 -0.00000 -0.00127 0.00261 0.00135 1.44093 D86 -2.86040 0.00005 -0.00114 0.00281 0.00167 -2.85873 D87 -0.65921 0.00004 0.00014 0.00258 0.00271 -0.65650 D88 -2.71142 -0.00003 -0.00210 0.00190 -0.00019 -2.71161 D89 -0.72821 0.00002 -0.00197 0.00209 0.00013 -0.72808 D90 1.47298 0.00001 -0.00069 0.00186 0.00117 1.47415 D91 3.01298 -0.00006 0.00774 -0.00252 0.00521 3.01819 D92 1.07629 -0.00002 0.00901 -0.00295 0.00606 1.08235 D93 -1.13910 -0.00003 0.00878 -0.00300 0.00578 -1.13332 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.155616 0.001800 NO RMS Displacement 0.030533 0.001200 NO Predicted change in Energy=-2.971225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.217198 0.131151 -0.059154 2 8 0 0.191832 0.256414 1.534102 3 6 0 1.402496 0.290580 2.314040 4 6 0 1.021870 0.059029 3.770280 5 8 0 0.364907 -1.209918 3.916280 6 6 0 1.134969 -2.090827 4.711032 7 7 0 1.099740 -3.437927 4.104669 8 6 0 0.742718 -3.644875 2.784962 9 6 0 0.709045 -4.868283 2.205436 10 6 0 1.055176 -6.037639 3.010409 11 8 0 1.060326 -7.197081 2.622657 12 7 0 1.405084 -5.729325 4.339948 13 6 0 1.460401 -4.488082 4.945697 14 8 0 1.803061 -4.318546 6.108198 15 1 0 1.654259 -6.513469 4.932451 16 6 0 0.314523 -5.091282 0.773449 17 1 0 1.115636 -5.595792 0.220788 18 1 0 0.091124 -4.140915 0.279399 19 1 0 -0.567676 -5.737975 0.704104 20 1 0 0.468194 -2.743010 2.252902 21 6 0 2.541729 -1.479490 4.782909 22 6 0 2.243863 0.022374 4.705754 23 8 0 1.813164 0.556086 5.950937 24 1 0 2.531441 0.441254 6.593073 25 1 0 3.090261 0.597982 4.301788 26 1 0 3.132452 -1.800881 3.916996 27 1 0 3.074283 -1.777088 5.689586 28 1 0 0.697939 -2.188459 5.707751 29 1 0 0.324505 0.837410 4.094460 30 1 0 2.091451 -0.486087 1.963171 31 1 0 1.876800 1.270638 2.193129 32 8 0 0.982559 -1.282728 -0.277380 33 1 0 0.576946 -1.766193 -1.015961 34 8 0 1.335190 1.213450 -0.522085 35 1 0 0.919586 1.877578 -1.096946 36 8 0 -1.093508 0.264109 -0.719793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598374 0.000000 3 C 2.657517 1.440548 0.000000 4 C 3.913727 2.393411 1.522868 0.000000 5 O 4.198138 2.802652 2.428017 1.436365 0.000000 6 C 5.341738 4.061026 3.389432 2.349402 1.414435 7 N 5.554693 4.591325 4.147262 3.513770 2.353612 8 C 4.756420 4.133785 4.018070 3.842874 2.711390 9 C 5.510410 5.194297 5.206394 5.179286 4.053277 10 C 6.941065 6.522265 6.375886 6.143930 4.960238 11 O 7.848946 7.582468 7.501826 7.346404 6.164673 12 N 7.423500 6.721147 6.351659 5.828930 4.656877 13 C 6.923250 5.979840 5.455693 4.717005 3.606406 14 O 7.768590 6.666984 5.983322 5.023872 4.066492 15 H 8.433993 7.714842 7.294831 6.704349 5.551818 16 C 5.289282 5.402916 5.702767 6.000587 4.994488 17 H 5.803743 6.068486 6.254068 6.677176 5.784129 18 H 4.287313 4.573939 5.049516 5.540042 4.678953 19 H 5.970362 6.099053 6.543467 6.747840 5.629484 20 H 3.697215 3.096707 3.174796 3.234256 2.264479 21 C 5.607422 4.369224 3.244428 2.387976 2.358446 22 C 5.179146 3.784836 2.549536 1.539390 2.381657 23 O 6.232886 4.714547 3.669627 2.372441 3.058766 24 H 7.050107 5.576838 4.428018 3.223827 3.819091 25 H 5.243113 4.022144 2.625679 2.202547 3.293126 26 H 5.295396 4.307887 3.152209 2.816974 2.829937 27 H 6.697187 5.450843 4.297026 3.356703 3.287402 28 H 6.234493 4.863424 4.261375 2.984951 2.068289 29 H 4.214597 2.628800 2.151972 1.094207 2.055464 30 H 2.825527 2.084216 1.095892 2.169515 2.705462 31 H 3.020842 2.074146 1.095489 2.164787 3.377607 32 O 1.622483 2.505129 3.060572 4.264435 4.239526 33 H 2.155182 3.277510 4.000094 5.141740 4.968038 34 O 1.623448 2.539900 2.983257 4.455923 5.149102 35 H 2.149505 3.174935 3.792966 5.196871 5.913776 36 O 1.473796 2.594649 3.928725 4.967659 5.078672 6 7 8 9 10 6 C 0.000000 7 N 1.477699 0.000000 8 C 2.505728 1.382722 0.000000 9 C 3.764796 2.409491 1.354146 0.000000 10 C 4.298350 2.820974 2.423587 1.461226 0.000000 11 O 5.517310 4.040935 3.570068 2.391813 1.222573 12 N 3.667333 2.323596 2.683588 2.404580 1.408960 13 C 2.430597 1.392921 2.427930 2.866726 2.512106 14 O 2.713144 2.298756 3.552754 4.090310 3.620900 15 H 4.458526 3.232905 3.697492 3.322149 2.068710 16 C 5.018010 3.800944 2.514285 1.501986 2.539320 17 H 5.696266 4.443104 3.243476 2.152537 2.825043 18 H 4.993180 4.017983 2.635996 2.149537 3.461989 19 H 5.679451 4.431066 3.229268 2.154154 2.835928 20 H 2.629132 2.076247 1.082503 2.139404 3.431173 21 C 1.535536 2.524839 3.452118 4.635300 5.111586 22 C 2.386481 3.693779 4.403589 5.703138 6.403978 23 O 3.000577 4.457558 5.368178 6.683685 7.259371 24 H 3.450166 4.825968 5.864955 7.124863 7.549232 25 H 3.349678 4.504397 5.080704 6.320200 7.059795 26 H 2.168986 2.616689 3.223762 4.267469 4.804904 27 H 2.194752 3.028063 4.166733 5.223901 5.422830 28 H 1.092692 2.071831 3.265861 4.409965 4.713752 29 H 3.100256 4.345066 4.688344 6.022559 6.998239 30 H 3.322769 3.779268 3.531623 4.601455 5.743719 31 H 4.264926 5.140855 5.079239 6.249012 7.399589 32 O 5.055740 4.884768 3.874945 4.369827 5.781349 33 H 5.763266 5.411918 4.243105 4.474127 5.889449 34 O 6.192242 6.564876 5.906853 6.694693 8.070639 35 H 7.037560 7.439345 6.752628 7.513767 8.918487 36 O 6.325006 6.464583 5.561941 6.176375 7.631728 11 12 13 14 15 11 O 0.000000 12 N 2.285225 0.000000 13 C 3.590996 1.382273 0.000000 14 O 4.581115 2.296823 1.223751 0.000000 15 H 2.480974 1.013918 2.034687 2.494436 0.000000 16 C 2.900031 3.783693 4.368586 5.592174 4.595085 17 H 2.887241 4.131475 4.865249 6.063457 4.830323 18 H 3.971192 4.553855 4.875426 6.077596 5.451908 19 H 2.908647 4.136571 4.864817 6.069548 4.839143 20 H 4.508447 3.761862 3.358704 4.373499 4.775259 21 C 6.289045 4.421456 3.201155 3.219047 5.113796 22 C 7.606615 5.824037 4.584277 4.583093 6.566298 23 O 8.470881 6.501401 5.155442 4.877179 7.144311 24 H 8.733416 6.664931 5.306536 4.839560 7.203839 25 H 8.228191 6.547984 5.379508 5.393723 7.282347 26 H 5.923512 4.312234 3.327917 3.592671 5.042290 27 H 6.545105 4.497547 3.241524 2.872325 5.002303 28 H 5.893677 3.861175 2.539752 2.432883 4.496815 29 H 8.201261 6.659574 5.511418 5.729324 7.517041 30 H 6.821700 5.797561 5.030870 5.652625 6.733283 31 H 8.517828 7.336950 6.396317 6.824381 8.255043 32 O 6.587551 6.424209 6.146800 7.117936 7.413108 33 H 6.554978 6.714014 6.612907 7.666258 7.686406 34 O 8.983429 8.476224 7.900619 8.647690 9.463565 35 H 9.808399 9.362719 8.793614 9.543929 10.358719 36 O 8.454604 8.231962 7.823269 8.718504 9.243033 16 17 18 19 20 16 C 0.000000 17 H 1.096242 0.000000 18 H 1.094162 1.780373 0.000000 19 H 1.096037 1.757086 1.779043 0.000000 20 H 2.779709 3.561887 2.447659 3.527268 0.000000 21 C 5.837915 6.307981 5.776698 6.666314 3.506702 22 C 6.733116 7.276786 6.446695 7.556426 4.100833 23 O 7.806733 8.436039 7.562644 8.533046 5.135021 24 H 8.330169 8.891369 8.173977 9.081154 5.764860 25 H 7.247180 7.675711 6.901563 8.152802 4.715442 26 H 5.352509 5.668408 5.287489 6.286043 3.279495 27 H 6.539767 6.951730 6.614910 7.335361 4.419898 28 H 5.737659 6.472338 5.800630 6.263971 3.506607 29 H 6.795484 7.550981 6.276374 7.451590 4.028820 30 H 5.077473 5.486092 4.493792 6.019845 2.795104 31 H 6.703001 7.184522 6.011314 7.570556 4.254070 32 O 4.006943 4.343777 3.045306 4.818274 2.966364 33 H 3.785112 4.060241 2.748324 4.477034 3.413424 34 O 6.516888 6.853163 5.555115 7.310729 4.909767 35 H 7.240821 7.591187 6.229200 7.965700 5.724952 36 O 5.735202 6.332728 4.669686 6.191041 4.507615 21 22 23 24 25 21 C 0.000000 22 C 1.533060 0.000000 23 O 2.457370 1.421559 0.000000 24 H 2.639330 1.954516 0.970282 0.000000 25 H 2.201875 1.100411 2.086246 2.363648 0.000000 26 H 1.096380 2.176233 3.381232 3.542566 2.429894 27 H 1.092813 2.212597 2.665037 2.456015 2.750853 28 H 2.181177 2.877788 2.972440 3.325796 3.932454 29 H 3.279950 2.172993 2.396196 3.357167 2.783832 30 H 3.023329 2.793479 4.131082 4.742314 2.764409 31 H 3.835661 2.829520 3.825670 4.525035 2.524162 32 O 5.298702 5.303377 6.546989 7.250812 5.380358 33 H 6.129393 6.222187 7.447072 8.160286 6.339127 34 O 6.070471 5.438258 6.523848 7.256223 5.169993 35 H 6.962323 6.234326 7.226166 7.987333 5.957812 36 O 6.821643 6.374406 7.282351 8.163924 6.544591 26 27 28 29 30 26 H 0.000000 27 H 1.773703 0.000000 28 H 3.046945 2.411756 0.000000 29 H 3.857024 4.115981 3.449354 0.000000 30 H 2.574839 4.064334 4.343021 3.068572 0.000000 31 H 3.739332 4.790386 5.070270 2.492462 1.784667 32 O 4.741657 6.342269 6.059963 4.903162 2.623804 33 H 5.555706 7.155499 6.738045 5.740982 3.578774 34 O 5.658779 7.110036 7.126706 4.740820 3.104328 35 H 6.600564 8.003519 7.930050 5.327924 4.040358 36 O 6.604751 7.913097 7.108987 5.051383 4.231436 31 32 33 34 35 31 H 0.000000 32 O 3.663708 0.000000 33 H 4.605455 0.971474 0.000000 34 O 2.769296 2.532812 3.114020 0.000000 35 H 3.479832 3.265454 3.660742 0.971729 0.000000 36 O 4.280298 2.626497 2.645800 2.615132 2.607312 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.401946 -1.200380 -0.097962 2 8 0 2.659871 0.136825 -0.562728 3 6 0 2.131639 1.083072 0.386358 4 6 0 1.205036 2.027307 -0.367933 5 8 0 0.140438 1.288644 -0.987732 6 6 0 -1.111099 1.638106 -0.429019 7 7 0 -1.912097 0.410416 -0.242542 8 6 0 -1.339925 -0.848104 -0.216709 9 6 0 -2.051795 -1.986572 -0.041088 10 6 0 -3.501145 -1.892200 0.119099 11 8 0 -4.266247 -2.832603 0.277041 12 7 0 -3.992812 -0.572400 0.079630 13 6 0 -3.282507 0.602193 -0.083078 14 8 0 -3.800487 1.710905 -0.078243 15 1 0 -4.994817 -0.462650 0.189051 16 6 0 -1.428810 -3.353103 -0.019969 17 1 0 -1.649801 -3.869479 0.921448 18 1 0 -0.343067 -3.287078 -0.138262 19 1 0 -1.831022 -3.981763 -0.822657 20 1 0 -0.268594 -0.851723 -0.371785 21 6 0 -0.800854 2.380967 0.878566 22 6 0 0.533178 3.062334 0.552420 23 8 0 0.366117 4.241760 -0.223386 24 1 0 -0.156175 4.873207 0.296164 25 1 0 1.132500 3.264447 1.452901 26 1 0 -0.676853 1.660837 1.695932 27 1 0 -1.595794 3.078125 1.154759 28 1 0 -1.673803 2.273294 -1.117405 29 1 0 1.765297 2.535906 -1.158327 30 1 0 1.588030 0.551937 1.175891 31 1 0 2.962065 1.638757 0.835472 32 8 0 2.244845 -1.953153 0.754624 33 1 0 2.280988 -2.909234 0.586204 34 8 0 4.425641 -0.701529 1.059095 35 1 0 5.337038 -0.904203 0.789770 36 8 0 4.018182 -1.985199 -1.182575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3589312 0.1953209 0.1336136 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2002.8302771092 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000175 -0.000752 -0.002994 Ang= -0.35 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83989892 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000612098 -0.000180418 -0.000474104 2 8 0.000090418 0.000234634 0.000098916 3 6 -0.000056181 -0.000276187 -0.000032742 4 6 0.000222165 0.000193744 0.000056915 5 8 -0.000206746 -0.000012356 -0.000154264 6 6 0.000511045 -0.000437923 0.000188904 7 7 -0.000379394 0.000103747 -0.000070580 8 6 0.000055240 0.000148697 0.000368069 9 6 -0.000170730 -0.000052855 -0.000171955 10 6 0.000291355 0.000092207 -0.000068024 11 8 0.000038907 -0.000047404 0.000024455 12 7 -0.000391738 0.000109696 0.000178976 13 6 -0.000077970 -0.000179707 -0.000188512 14 8 0.000204365 0.000071655 -0.000032969 15 1 0.000128905 0.000015816 -0.000071392 16 6 0.000124665 -0.000152618 0.000100152 17 1 -0.000025972 0.000010937 0.000026057 18 1 -0.000049479 0.000037652 -0.000044303 19 1 -0.000057483 0.000070419 -0.000023552 20 1 0.000100730 -0.000077096 -0.000128326 21 6 0.000002521 0.000220858 0.000070545 22 6 -0.000071027 -0.000296532 -0.000244642 23 8 0.000019409 0.000304073 0.000250007 24 1 -0.000035456 -0.000101963 -0.000016249 25 1 -0.000000349 0.000017040 -0.000057324 26 1 0.000081142 -0.000022515 0.000014533 27 1 -0.000056225 0.000006141 -0.000041512 28 1 -0.000181260 0.000060673 0.000018324 29 1 -0.000066071 -0.000056325 0.000007193 30 1 0.000072078 0.000075660 0.000017085 31 1 0.000046402 0.000043427 0.000047391 32 8 -0.000958480 -0.000134934 0.000821357 33 1 0.000626422 0.000383477 -0.000417116 34 8 -0.000378183 -0.000193409 -0.000456366 35 1 0.000092451 0.000089407 0.000338342 36 8 -0.000157573 -0.000067716 0.000066709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958480 RMS 0.000229416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533786 RMS 0.000102459 Search for a local minimum. Step number 14 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -6.68D-05 DEPred=-2.97D-05 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.3969D+00 5.5803D-01 Trust test= 2.25D+00 RLast= 1.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00298 0.00490 0.00705 0.00845 Eigenvalues --- 0.01004 0.01189 0.01344 0.01413 0.01455 Eigenvalues --- 0.01508 0.01674 0.01794 0.02105 0.02331 Eigenvalues --- 0.02684 0.03137 0.03223 0.03706 0.04065 Eigenvalues --- 0.04575 0.05165 0.05287 0.05551 0.05570 Eigenvalues --- 0.05877 0.05982 0.06141 0.06378 0.06798 Eigenvalues --- 0.07248 0.07273 0.07366 0.07706 0.08198 Eigenvalues --- 0.09015 0.11292 0.11863 0.12997 0.13520 Eigenvalues --- 0.13668 0.15221 0.15647 0.15983 0.15996 Eigenvalues --- 0.16001 0.16008 0.16035 0.16070 0.16168 Eigenvalues --- 0.17040 0.17304 0.18640 0.20384 0.21075 Eigenvalues --- 0.21502 0.22163 0.23057 0.23665 0.24265 Eigenvalues --- 0.25005 0.25032 0.25109 0.25459 0.26850 Eigenvalues --- 0.29422 0.29921 0.30228 0.31367 0.32908 Eigenvalues --- 0.33075 0.34078 0.34108 0.34161 0.34243 Eigenvalues --- 0.34277 0.34282 0.34325 0.34372 0.34461 Eigenvalues --- 0.34581 0.36506 0.37538 0.38826 0.40706 Eigenvalues --- 0.41709 0.42542 0.42815 0.44184 0.44953 Eigenvalues --- 0.46104 0.47590 0.47853 0.48064 0.49308 Eigenvalues --- 0.51218 0.52588 0.53242 0.56410 0.76740 Eigenvalues --- 0.90060 0.91849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.16181716D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.38987 -1.57536 -0.43893 0.89377 -0.31214 RFO-DIIS coefs: -0.18572 0.22852 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02952771 RMS(Int)= 0.00043127 Iteration 2 RMS(Cart)= 0.00065339 RMS(Int)= 0.00002250 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02049 0.00013 -0.00017 0.00028 0.00011 3.02060 R2 3.06605 -0.00043 0.00057 -0.00103 -0.00046 3.06559 R3 3.06787 -0.00023 0.00164 -0.00070 0.00094 3.06881 R4 2.78507 0.00010 0.00042 -0.00025 0.00017 2.78524 R5 2.72224 0.00007 0.00024 -0.00004 0.00020 2.72245 R6 2.87780 -0.00002 0.00062 -0.00016 0.00046 2.87826 R7 2.07093 -0.00001 -0.00009 0.00006 -0.00003 2.07090 R8 2.07017 0.00005 0.00004 0.00005 0.00009 2.07027 R9 2.71434 0.00013 -0.00212 0.00019 -0.00193 2.71240 R10 2.90903 -0.00007 0.00098 -0.00028 0.00071 2.90974 R11 2.06775 0.00000 0.00002 -0.00006 -0.00004 2.06771 R12 2.67290 0.00020 -0.00082 0.00054 -0.00029 2.67261 R13 2.79245 -0.00009 0.00166 -0.00050 0.00116 2.79360 R14 2.90174 0.00005 0.00044 0.00005 0.00049 2.90224 R15 2.06489 0.00008 -0.00040 0.00012 -0.00028 2.06461 R16 2.61297 -0.00011 -0.00203 0.00061 -0.00140 2.61157 R17 2.63224 -0.00008 0.00151 -0.00064 0.00088 2.63312 R18 2.55897 0.00013 0.00053 -0.00011 0.00043 2.55939 R19 2.04563 -0.00003 0.00002 -0.00003 -0.00001 2.04563 R20 2.76132 -0.00001 -0.00067 0.00010 -0.00059 2.76073 R21 2.83834 -0.00005 -0.00010 -0.00001 -0.00011 2.83823 R22 2.31033 0.00004 -0.00026 0.00006 -0.00020 2.31013 R23 2.66255 -0.00006 0.00232 -0.00051 0.00180 2.66434 R24 2.61212 -0.00018 -0.00106 0.00011 -0.00096 2.61116 R25 1.91603 -0.00002 -0.00000 -0.00004 -0.00004 1.91598 R26 2.31256 0.00004 0.00022 -0.00015 0.00007 2.31263 R27 2.07160 -0.00004 0.00025 -0.00010 0.00015 2.07174 R28 2.06767 0.00006 0.00008 0.00000 0.00008 2.06775 R29 2.07121 0.00001 -0.00033 0.00015 -0.00018 2.07103 R30 2.89706 -0.00007 0.00031 -0.00012 0.00019 2.89726 R31 2.07186 0.00004 0.00004 -0.00001 0.00003 2.07189 R32 2.06512 -0.00006 -0.00019 0.00011 -0.00008 2.06504 R33 2.68636 0.00028 -0.00165 0.00061 -0.00104 2.68532 R34 2.07947 0.00003 0.00022 -0.00006 0.00016 2.07964 R35 1.83357 -0.00002 -0.00009 0.00005 -0.00004 1.83352 R36 1.83582 -0.00013 0.00037 -0.00027 0.00010 1.83592 R37 1.83630 -0.00018 0.00049 -0.00037 0.00013 1.83643 A1 1.78222 -0.00028 -0.00048 -0.00190 -0.00239 1.77983 A2 1.81617 -0.00004 0.00529 -0.00047 0.00481 1.82098 A3 2.01046 0.00009 -0.00368 0.00081 -0.00286 2.00760 A4 1.79030 0.00018 -0.00614 0.00154 -0.00460 1.78571 A5 2.02400 0.00009 0.00368 0.00067 0.00434 2.02834 A6 2.00919 -0.00006 0.00118 -0.00077 0.00040 2.00958 A7 2.12728 -0.00011 0.00039 -0.00040 -0.00001 2.12727 A8 1.87976 0.00007 0.00107 -0.00025 0.00082 1.88058 A9 1.91579 0.00003 -0.00197 0.00012 -0.00185 1.91394 A10 1.90216 -0.00001 0.00004 0.00069 0.00073 1.90289 A11 1.93428 -0.00001 0.00267 -0.00050 0.00217 1.93645 A12 1.92814 -0.00006 -0.00126 -0.00007 -0.00133 1.92681 A13 1.90340 -0.00002 -0.00058 0.00003 -0.00056 1.90284 A14 1.92393 0.00002 0.00367 -0.00115 0.00252 1.92646 A15 1.96743 -0.00007 -0.00347 0.00054 -0.00292 1.96452 A16 1.91181 0.00003 0.00078 0.00025 0.00103 1.91283 A17 1.85487 0.00004 -0.00029 -0.00016 -0.00047 1.85440 A18 1.88266 -0.00004 -0.00061 -0.00026 -0.00086 1.88180 A19 1.92071 0.00003 0.00001 0.00073 0.00074 1.92145 A20 1.93725 -0.00008 0.00172 -0.00024 0.00140 1.93866 A21 1.90097 -0.00012 -0.00043 0.00031 -0.00010 1.90087 A22 1.85159 -0.00004 0.00085 0.00041 0.00122 1.85281 A23 1.92883 -0.00001 -0.00050 -0.00036 -0.00085 1.92798 A24 1.98667 0.00018 0.00009 -0.00022 -0.00011 1.98656 A25 1.85804 -0.00001 -0.00268 0.00055 -0.00214 1.85590 A26 1.93830 -0.00000 0.00263 -0.00070 0.00194 1.94024 A27 2.13440 0.00012 -0.00258 0.00119 -0.00156 2.13284 A28 2.01901 -0.00008 0.00275 -0.00122 0.00136 2.02037 A29 2.12974 -0.00004 -0.00018 0.00005 -0.00024 2.12950 A30 2.15328 0.00002 0.00151 -0.00029 0.00125 2.15453 A31 1.99314 0.00012 0.00179 -0.00033 0.00144 1.99458 A32 2.13654 -0.00014 -0.00339 0.00061 -0.00280 2.13374 A33 2.07298 -0.00007 -0.00100 0.00010 -0.00090 2.07209 A34 2.15159 0.00008 -0.00017 0.00007 -0.00010 2.15149 A35 2.05853 -0.00001 0.00118 -0.00017 0.00101 2.05954 A36 2.19594 0.00006 0.00106 -0.00013 0.00094 2.19688 A37 1.98619 -0.00001 -0.00006 -0.00001 -0.00008 1.98611 A38 2.10106 -0.00005 -0.00102 0.00014 -0.00087 2.10019 A39 2.23949 0.00002 0.00029 0.00006 0.00029 2.23978 A40 2.02999 -0.00004 -0.00258 0.00066 -0.00195 2.02804 A41 2.01369 0.00001 0.00225 -0.00073 0.00148 2.01517 A42 1.98455 0.00007 -0.00069 0.00008 -0.00059 1.98395 A43 2.14316 -0.00009 0.00015 -0.00037 -0.00024 2.14292 A44 2.15544 0.00002 0.00053 0.00030 0.00082 2.15626 A45 1.93587 -0.00000 0.00041 -0.00035 0.00006 1.93593 A46 1.93388 0.00002 -0.00020 0.00012 -0.00008 1.93380 A47 1.93836 0.00003 -0.00040 0.00025 -0.00015 1.93821 A48 1.89790 0.00000 -0.00062 0.00025 -0.00037 1.89753 A49 1.85956 0.00002 0.00054 -0.00021 0.00033 1.85989 A50 1.89608 -0.00007 0.00029 -0.00007 0.00022 1.89630 A51 1.78203 0.00005 0.00213 -0.00033 0.00177 1.78380 A52 1.91764 0.00001 0.00003 0.00032 0.00035 1.91799 A53 1.95721 -0.00003 0.00016 -0.00019 -0.00002 1.95720 A54 1.93062 -0.00002 -0.00165 0.00058 -0.00106 1.92956 A55 1.98583 0.00001 0.00002 -0.00019 -0.00016 1.98567 A56 1.88901 -0.00001 -0.00061 -0.00015 -0.00076 1.88825 A57 1.78047 0.00003 -0.00134 0.00055 -0.00080 1.77967 A58 1.85756 0.00002 0.00090 0.00032 0.00122 1.85877 A59 1.95523 -0.00003 -0.00044 0.00005 -0.00039 1.95484 A60 1.96339 0.00002 0.00138 -0.00026 0.00111 1.96450 A61 1.96218 -0.00002 -0.00112 -0.00030 -0.00141 1.96077 A62 1.93714 -0.00002 0.00058 -0.00026 0.00032 1.93747 A63 1.88701 -0.00007 0.00024 0.00015 0.00039 1.88740 A64 1.91663 0.00012 0.00138 0.00047 0.00185 1.91848 A65 1.90688 0.00017 0.00204 -0.00054 0.00150 1.90838 D1 1.04901 0.00001 -0.01728 0.00031 -0.01698 1.03203 D2 -0.80905 -0.00007 -0.01212 -0.00058 -0.01269 -0.82174 D3 -3.02506 -0.00003 -0.01527 0.00024 -0.01503 -3.04009 D4 2.46824 0.00049 0.02613 0.01237 0.03849 2.50672 D5 -1.93689 0.00041 0.02979 0.01175 0.04154 -1.89535 D6 0.26794 0.00053 0.02889 0.01237 0.04126 0.30921 D7 -2.08351 0.00007 0.05966 0.00396 0.06363 -2.01988 D8 2.34767 0.00033 0.06060 0.00565 0.06625 2.41391 D9 0.13330 0.00012 0.05981 0.00413 0.06394 0.19724 D10 -2.89594 0.00002 -0.03779 0.00475 -0.03303 -2.92897 D11 -0.78848 0.00007 -0.03505 0.00406 -0.03099 -0.81947 D12 1.29504 0.00006 -0.03692 0.00458 -0.03233 1.26271 D13 1.03613 0.00002 -0.01315 0.00129 -0.01185 1.02428 D14 3.10556 0.00003 -0.01327 0.00065 -0.01262 3.09293 D15 -1.03281 0.00004 -0.01510 0.00215 -0.01295 -1.04576 D16 -1.05968 -0.00005 -0.01298 0.00160 -0.01138 -1.07106 D17 1.00974 -0.00004 -0.01310 0.00096 -0.01215 0.99759 D18 -3.12863 -0.00003 -0.01494 0.00246 -0.01248 -3.14111 D19 3.11181 0.00002 -0.01318 0.00194 -0.01123 3.10058 D20 -1.10196 0.00003 -0.01330 0.00130 -0.01201 -1.11396 D21 1.04286 0.00004 -0.01513 0.00280 -0.01233 1.03053 D22 2.00939 -0.00006 -0.01693 -0.00093 -0.01787 1.99152 D23 -0.12773 -0.00000 -0.01467 -0.00082 -0.01550 -0.14323 D24 -2.18709 -0.00004 -0.01422 -0.00145 -0.01568 -2.20277 D25 -1.64636 0.00001 0.00440 0.00167 0.00606 -1.64030 D26 2.57610 -0.00004 0.00311 0.00159 0.00470 2.58080 D27 0.45592 -0.00001 0.00207 0.00167 0.00373 0.45965 D28 0.46299 0.00001 0.00670 0.00045 0.00715 0.47013 D29 -1.59773 -0.00004 0.00540 0.00038 0.00578 -1.59196 D30 2.56527 -0.00001 0.00436 0.00046 0.00482 2.57008 D31 2.49699 -0.00000 0.00583 0.00043 0.00624 2.50323 D32 0.43627 -0.00005 0.00453 0.00035 0.00487 0.44114 D33 -1.68392 -0.00002 0.00349 0.00043 0.00391 -1.68000 D34 -2.41206 -0.00010 0.01588 0.00078 0.01666 -2.39540 D35 -0.26688 0.00002 0.01625 0.00094 0.01720 -0.24969 D36 1.83581 -0.00000 0.01966 0.00014 0.01980 1.85560 D37 0.32876 -0.00002 0.03219 -0.00414 0.02803 0.35679 D38 -2.82161 -0.00009 0.00646 -0.00196 0.00448 -2.81713 D39 -1.73314 -0.00000 0.03135 -0.00473 0.02663 -1.70651 D40 1.39967 -0.00007 0.00562 -0.00255 0.00309 1.40276 D41 2.40880 -0.00010 0.02988 -0.00410 0.02578 2.43458 D42 -0.74158 -0.00017 0.00415 -0.00191 0.00224 -0.73934 D43 0.54723 -0.00001 -0.01087 -0.00077 -0.01164 0.53559 D44 -1.50205 -0.00001 -0.01009 -0.00140 -0.01149 -1.51353 D45 2.67953 0.00001 -0.00945 -0.00130 -0.01075 2.66878 D46 2.63728 -0.00008 -0.01077 -0.00023 -0.01100 2.62628 D47 0.58801 -0.00009 -0.00999 -0.00086 -0.01085 0.57716 D48 -1.51360 -0.00006 -0.00935 -0.00076 -0.01012 -1.52371 D49 -1.54931 0.00002 -0.01225 -0.00019 -0.01244 -1.56175 D50 2.68460 0.00002 -0.01148 -0.00082 -0.01229 2.67231 D51 0.58299 0.00004 -0.01083 -0.00072 -0.01155 0.57144 D52 3.13602 -0.00005 -0.01972 0.00236 -0.01732 3.11870 D53 -0.02831 -0.00001 -0.02452 0.00246 -0.02204 -0.05035 D54 0.00376 0.00002 0.00764 0.00004 0.00768 0.01145 D55 3.12262 0.00006 0.00284 0.00014 0.00296 3.12558 D56 3.13484 0.00006 0.01389 -0.00275 0.01117 -3.13718 D57 -0.01607 -0.00007 0.01175 -0.00182 0.00995 -0.00611 D58 -0.01551 -0.00001 -0.01176 -0.00057 -0.01233 -0.02784 D59 3.11677 -0.00014 -0.01390 0.00036 -0.01355 3.10322 D60 0.00931 -0.00005 -0.00382 0.00031 -0.00350 0.00580 D61 3.13630 -0.00001 -0.00260 0.00023 -0.00237 3.13393 D62 -3.10772 -0.00010 0.00130 0.00021 0.00152 -3.10620 D63 0.01927 -0.00006 0.00252 0.00013 0.00266 0.02193 D64 3.13396 0.00006 -0.00512 0.00476 -0.00038 3.13358 D65 -0.00888 0.00007 0.00489 -0.00009 0.00478 -0.00409 D66 0.00619 0.00002 -0.00627 0.00483 -0.00144 0.00475 D67 -3.13665 0.00003 0.00375 -0.00002 0.00372 -3.13293 D68 2.13481 -0.00001 -0.01132 0.00290 -0.00841 2.12640 D69 0.02513 -0.00002 -0.01068 0.00274 -0.00793 0.01720 D70 -2.08391 0.00003 -0.01064 0.00258 -0.00806 -2.09197 D71 -1.02127 0.00003 -0.01013 0.00283 -0.00730 -1.02857 D72 -3.13095 0.00002 -0.00949 0.00267 -0.00682 -3.13777 D73 1.04319 0.00007 -0.00945 0.00251 -0.00695 1.03624 D74 -0.00432 -0.00007 -0.01110 -0.00053 -0.01163 -0.01595 D75 -3.13950 0.00008 0.00155 0.00269 0.00422 -3.13528 D76 3.13610 -0.00006 -0.00168 -0.00509 -0.00678 3.12932 D77 0.00092 0.00009 0.01096 -0.00187 0.00907 0.00999 D78 0.01619 0.00004 0.01438 0.00085 0.01523 0.03142 D79 -3.11601 0.00017 0.01653 -0.00008 0.01646 -3.09955 D80 -3.13177 -0.00011 0.00183 -0.00234 -0.00054 -3.13231 D81 0.01921 0.00003 0.00398 -0.00328 0.00070 0.01991 D82 -0.59901 -0.00002 0.00246 0.00017 0.00264 -0.59637 D83 1.38452 0.00004 0.00334 0.00073 0.00407 1.38859 D84 -2.69643 0.00001 0.00434 -0.00008 0.00427 -2.69217 D85 1.44093 0.00001 0.00291 0.00061 0.00352 1.44445 D86 -2.85873 0.00006 0.00379 0.00116 0.00495 -2.85378 D87 -0.65650 0.00003 0.00479 0.00036 0.00515 -0.65135 D88 -2.71161 -0.00002 0.00088 0.00071 0.00160 -2.71001 D89 -0.72808 0.00004 0.00176 0.00127 0.00304 -0.72505 D90 1.47415 0.00001 0.00276 0.00047 0.00323 1.47738 D91 3.01819 -0.00003 0.00290 -0.00224 0.00065 3.01884 D92 1.08235 -0.00009 0.00333 -0.00294 0.00039 1.08275 D93 -1.13332 -0.00006 0.00327 -0.00213 0.00114 -1.13218 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.150272 0.001800 NO RMS Displacement 0.029551 0.001200 NO Predicted change in Energy=-2.992418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.211285 0.104298 -0.062371 2 8 0 0.189111 0.213178 1.532193 3 6 0 1.401716 0.261073 2.308584 4 6 0 1.025674 0.055536 3.770164 5 8 0 0.355298 -1.201995 3.941685 6 6 0 1.128920 -2.087775 4.727240 7 7 0 1.079506 -3.434631 4.119833 8 6 0 0.738345 -3.633194 2.795426 9 6 0 0.709986 -4.852561 2.206643 10 6 0 1.049470 -6.026674 3.006946 11 8 0 1.058518 -7.183893 2.613004 12 7 0 1.381806 -5.727060 4.343968 13 6 0 1.437811 -4.489722 4.956448 14 8 0 1.780039 -4.325956 6.119944 15 1 0 1.629314 -6.515670 4.931180 16 6 0 0.329362 -5.064883 0.769343 17 1 0 1.139036 -5.557967 0.218695 18 1 0 0.103278 -4.111456 0.282362 19 1 0 -0.547330 -5.717295 0.686513 20 1 0 0.466392 -2.729312 2.265479 21 6 0 2.540372 -1.485267 4.786092 22 6 0 2.254868 0.018427 4.696762 23 8 0 1.840384 0.569351 5.939320 24 1 0 2.563279 0.455511 6.576396 25 1 0 3.103274 0.581268 4.279016 26 1 0 3.124568 -1.818299 3.920130 27 1 0 3.076006 -1.778836 5.692218 28 1 0 0.699759 -2.185708 5.727183 29 1 0 0.339620 0.846713 4.087362 30 1 0 2.089257 -0.521013 1.967161 31 1 0 1.876031 1.238866 2.170206 32 8 0 1.024397 -1.280214 -0.293973 33 1 0 0.656467 -1.756586 -1.056574 34 8 0 1.292949 1.223022 -0.526760 35 1 0 0.842759 1.909801 -1.046425 36 8 0 -1.107987 0.201107 -0.712357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598431 0.000000 3 C 2.657656 1.440656 0.000000 4 C 3.918409 2.394411 1.523111 0.000000 5 O 4.214214 2.799282 2.429521 1.435342 0.000000 6 C 5.346738 4.047956 3.382514 2.349561 1.414283 7 N 5.546950 4.560175 4.128277 3.508053 2.353907 8 C 4.734305 4.085583 3.980250 3.826147 2.715026 9 C 5.474265 5.136916 5.161215 5.160783 4.057439 10 C 6.907393 6.469224 6.336210 6.129955 4.963179 11 O 7.809812 7.526000 7.459087 7.331401 6.167903 12 N 7.402072 6.679448 6.324628 5.821898 4.657442 13 C 6.913605 5.949962 5.438984 4.715560 3.607039 14 O 7.765897 6.646973 5.975820 5.028719 4.066182 15 H 8.412510 7.674939 7.270080 6.700231 5.553140 16 C 5.236995 5.334748 5.646682 5.975657 4.998633 17 H 5.744647 5.994477 6.188527 6.643584 5.783545 18 H 4.231204 4.502433 4.991045 5.511752 4.681787 19 H 5.918383 6.035563 6.493903 6.731183 5.639044 20 H 3.676045 3.045134 3.133543 3.214383 2.270398 21 C 5.608828 4.359014 3.237945 2.387571 2.359621 22 C 5.180053 3.784148 2.547575 1.539766 2.380743 23 O 6.236227 4.719781 3.670110 2.373393 3.055109 24 H 7.051840 5.580267 4.427330 3.224771 3.816308 25 H 5.238200 4.021551 2.623056 2.202667 3.293203 26 H 5.295650 4.294886 3.144691 2.817641 2.837102 27 H 6.698367 5.441332 4.291090 3.356051 3.286239 28 H 6.245132 4.859358 4.262194 2.993213 2.067450 29 H 4.217574 2.636836 2.152922 1.094187 2.053940 30 H 2.834923 2.082976 1.095874 2.171275 2.714607 31 H 3.007162 2.074801 1.095537 2.164080 3.377657 32 O 1.622241 2.502560 3.048154 4.278019 4.288894 33 H 2.156273 3.286352 3.993825 5.168898 5.037943 34 O 1.623946 2.545100 2.996056 4.460719 5.169806 35 H 2.151038 3.155164 3.779792 5.164425 5.899333 36 O 1.473883 2.592414 3.927886 4.966557 5.076416 6 7 8 9 10 6 C 0.000000 7 N 1.478312 0.000000 8 C 2.504551 1.381981 0.000000 9 C 3.764699 2.409848 1.354373 0.000000 10 C 4.298913 2.821012 2.422867 1.460915 0.000000 11 O 5.517733 4.040785 3.569769 2.392010 1.222468 12 N 3.668139 2.323112 2.682592 2.405046 1.409910 13 C 2.432550 1.393386 2.427532 2.867544 2.512686 14 O 2.715333 2.299054 3.552107 4.090996 3.621730 15 H 4.460745 3.233168 3.696476 3.321775 2.068335 16 C 5.016714 3.800819 2.514361 1.501928 2.539776 17 H 5.689404 4.441957 3.241118 2.152584 2.828790 18 H 4.990408 4.017126 2.635818 2.149463 3.462181 19 H 5.684251 4.432250 3.231710 2.153928 2.833707 20 H 2.628837 2.076539 1.082499 2.137987 3.429628 21 C 1.535798 2.525480 3.438552 4.619798 5.100248 22 C 2.388467 3.692957 4.387398 5.684530 6.391535 23 O 3.005933 4.463332 5.362829 6.678907 7.261674 24 H 3.456164 4.834200 5.860344 7.120749 7.553232 25 H 3.350040 4.499824 5.055256 6.288804 7.035707 26 H 2.169483 2.614324 3.202009 4.239456 4.780205 27 H 2.194942 3.033161 4.158691 5.214889 5.418641 28 H 1.092546 2.070650 3.269848 4.416607 4.719641 29 H 3.105424 4.344927 4.679492 6.012986 6.993900 30 H 3.315875 3.760686 3.492371 4.552148 5.698650 31 H 4.261824 5.126116 5.042043 6.202135 7.360123 32 O 5.086813 4.911846 3.893935 4.371910 5.781486 33 H 5.812522 5.458021 4.285589 4.498502 5.907648 34 O 6.212311 6.582561 5.909936 6.687604 8.068733 35 H 7.028351 7.437017 6.745036 7.505306 8.914044 36 O 6.311256 6.430690 5.515011 6.112704 7.567898 11 12 13 14 15 11 O 0.000000 12 N 2.285414 0.000000 13 C 3.590843 1.381764 0.000000 14 O 4.581160 2.296904 1.223790 0.000000 15 H 2.479167 1.013895 2.035136 2.496142 0.000000 16 C 2.901888 3.784714 4.369361 5.592799 4.595165 17 H 2.895312 4.135869 4.865873 6.062464 4.833743 18 H 3.972939 4.554279 4.875567 6.077409 5.451655 19 H 2.905344 4.135050 4.866217 6.072449 4.836566 20 H 4.507181 3.760929 3.359169 4.373996 4.774396 21 C 6.276348 4.419338 3.204904 3.229053 5.114297 22 C 7.592544 5.822141 4.588947 4.596148 6.568158 23 O 8.472809 6.511545 5.169363 4.899009 7.159498 24 H 8.736892 6.678607 5.324119 4.866646 7.223323 25 H 8.200875 6.539317 5.380299 5.405628 7.277665 26 H 5.896333 4.300613 3.324997 3.596566 5.032227 27 H 6.539608 4.502951 3.251760 2.889689 5.010958 28 H 5.899889 3.862596 2.539141 2.429389 4.499586 29 H 8.196413 6.660817 5.517144 5.741315 7.521969 30 H 6.772999 5.766509 5.011075 5.640817 6.703198 31 H 8.473917 7.313933 6.385288 6.824726 8.235088 32 O 6.580661 6.435268 6.167559 7.140439 7.421465 33 H 6.563772 6.742154 6.651088 7.704965 7.710286 34 O 8.977154 8.487374 7.919723 8.672202 9.475737 35 H 9.804756 9.363149 8.794457 9.545680 10.360453 36 O 8.383912 8.179771 7.785905 8.689955 9.190071 16 17 18 19 20 16 C 0.000000 17 H 1.096320 0.000000 18 H 1.094207 1.780237 0.000000 19 H 1.095943 1.757290 1.779142 0.000000 20 H 2.777065 3.555709 2.444367 3.528287 0.000000 21 C 5.816914 6.277877 5.754987 6.652105 3.493212 22 C 6.706134 7.238393 6.416557 7.538761 4.081649 23 O 7.794641 8.411983 7.545109 8.533175 5.125050 24 H 8.317872 8.866270 8.156204 9.081307 5.755349 25 H 7.203569 7.618047 6.855281 8.118182 4.686941 26 H 5.317983 5.623884 5.255485 6.256299 3.260938 27 H 6.525095 6.927708 6.598847 7.327831 4.410899 28 H 5.745174 6.473681 5.806064 6.279785 3.511889 29 H 6.779109 7.524997 6.254384 7.445714 4.015381 30 H 5.017843 5.415806 4.435531 5.965986 2.756677 31 H 6.640170 7.109747 5.944119 7.514133 4.212196 32 O 3.992171 4.309889 3.032581 4.808260 2.993668 33 H 3.792862 4.038525 2.764811 4.491625 3.466751 34 O 6.492005 6.823577 5.525092 7.281940 4.909251 35 H 7.225428 7.579965 6.210317 7.944055 5.712419 36 O 5.656152 6.251632 4.588554 6.107262 4.464698 21 22 23 24 25 21 C 0.000000 22 C 1.533163 0.000000 23 O 2.457920 1.421008 0.000000 24 H 2.640518 1.954273 0.970259 0.000000 25 H 2.201034 1.100497 2.086059 2.363337 0.000000 26 H 1.096397 2.175568 3.380403 3.541328 2.426350 27 H 1.092773 2.212545 2.664921 2.457024 2.750995 28 H 2.182688 2.887619 2.989377 3.342141 3.940841 29 H 3.281716 2.173844 2.399785 3.360504 2.782979 30 H 3.013248 2.787319 4.126606 4.735329 2.754619 31 H 3.834724 2.831338 3.828282 4.527744 2.526982 32 O 5.305402 5.301695 6.552913 7.251405 5.357152 33 H 6.144873 6.229481 7.466872 8.172609 6.318303 34 O 6.092396 5.446239 6.522052 7.256558 5.175385 35 H 6.958925 6.209311 7.182806 7.948745 5.935929 36 O 6.810823 6.371870 7.285142 8.165098 6.541639 26 27 28 29 30 26 H 0.000000 27 H 1.773193 0.000000 28 H 3.046331 2.411083 0.000000 29 H 3.858262 4.117873 3.466163 0.000000 30 H 2.562988 4.053621 4.340470 3.070367 0.000000 31 H 3.737289 4.790724 5.075767 2.487937 1.784339 32 O 4.739084 6.347615 6.097511 4.918215 2.612095 33 H 5.555440 7.169440 6.797455 5.773875 3.566862 34 O 5.690280 7.132050 7.147246 4.726581 3.145696 35 H 6.616045 8.000172 7.916780 5.266790 4.067470 36 O 6.591847 7.902187 7.101585 5.054668 4.233632 31 32 33 34 35 31 H 0.000000 32 O 3.625359 0.000000 33 H 4.568608 0.971526 0.000000 34 O 2.759323 2.528340 3.092551 0.000000 35 H 3.444491 3.282586 3.671131 0.971796 0.000000 36 O 4.276737 2.629908 2.657883 2.615960 2.614698 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.394278 -1.191505 -0.103667 2 8 0 2.626782 0.132924 -0.563906 3 6 0 2.106162 1.080481 0.388239 4 6 0 1.189615 2.037468 -0.362751 5 8 0 0.126867 1.314121 -1.001141 6 6 0 -1.125857 1.645159 -0.434315 7 7 0 -1.914965 0.407305 -0.259868 8 6 0 -1.325712 -0.842079 -0.218722 9 6 0 -2.021051 -1.989631 -0.034455 10 6 0 -3.471475 -1.914053 0.123123 11 8 0 -4.224554 -2.862856 0.287666 12 7 0 -3.982270 -0.601175 0.065819 13 6 0 -3.287968 0.582052 -0.099081 14 8 0 -3.819483 1.684379 -0.093911 15 1 0 -4.985560 -0.505980 0.176861 16 6 0 -1.377718 -3.346362 0.000086 17 1 0 -1.585912 -3.854286 0.949078 18 1 0 -0.293640 -3.265610 -0.124577 19 1 0 -1.774644 -3.990560 -0.792725 20 1 0 -0.254392 -0.834288 -0.373696 21 6 0 -0.819947 2.376318 0.881169 22 6 0 0.515106 3.061988 0.567988 23 8 0 0.351896 4.251531 -0.192021 24 1 0 -0.171236 4.876766 0.334113 25 1 0 1.110903 3.251105 1.473722 26 1 0 -0.698195 1.649097 1.692595 27 1 0 -1.616321 3.070097 1.161544 28 1 0 -1.697286 2.280467 -1.115131 29 1 0 1.757925 2.554495 -1.141822 30 1 0 1.558335 0.549537 1.174956 31 1 0 2.940680 1.627206 0.840867 32 8 0 2.270316 -1.935391 0.799111 33 1 0 2.327800 -2.896999 0.673142 34 8 0 4.451461 -0.675151 1.015682 35 1 0 5.357029 -0.823243 0.695679 36 8 0 3.979726 -1.985331 -1.198848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581401 0.1964168 0.1340966 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2003.9643163935 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000060 -0.000697 -0.002931 Ang= -0.35 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83997353 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000705072 -0.000352792 -0.000823037 2 8 0.000125764 0.000215777 0.000404187 3 6 -0.000163530 -0.000039679 -0.000201039 4 6 0.000616777 0.000384311 0.000271606 5 8 -0.000319420 -0.000210697 -0.000229534 6 6 0.000168348 -0.000874150 0.000307475 7 7 0.000300603 0.000325189 0.000146054 8 6 -0.000459275 -0.000141424 -0.000192657 9 6 0.000088603 0.000115124 -0.000044467 10 6 -0.000289654 0.000069933 0.000594103 11 8 0.000256914 -0.000062724 -0.000115860 12 7 -0.000272565 -0.000297328 -0.000475872 13 6 0.000119884 0.000316869 -0.000115586 14 8 -0.000002758 -0.000015948 -0.000055070 15 1 0.000128545 0.000096057 0.000067744 16 6 0.000174709 -0.000062739 0.000035671 17 1 -0.000053878 -0.000049838 0.000035733 18 1 -0.000028574 0.000004476 -0.000015484 19 1 -0.000074244 0.000041386 -0.000022872 20 1 0.000122297 0.000051718 0.000002142 21 6 0.000024207 0.000190481 -0.000056700 22 6 -0.000075338 -0.000342257 -0.000464514 23 8 -0.000133183 0.000359477 0.000360387 24 1 -0.000031127 -0.000115420 -0.000035494 25 1 -0.000029581 0.000068769 -0.000031434 26 1 0.000063588 -0.000063487 0.000044980 27 1 -0.000057251 -0.000008929 0.000016311 28 1 -0.000092412 0.000152987 0.000031535 29 1 -0.000065911 -0.000064611 -0.000055506 30 1 0.000050972 0.000035872 0.000067163 31 1 0.000092672 0.000052884 0.000045686 32 8 -0.001273469 0.000010484 0.000874547 33 1 0.000702362 0.000419876 -0.000406924 34 8 -0.000504685 -0.000236556 -0.000437228 35 1 0.000043389 0.000030895 0.000343679 36 8 0.000142152 -0.000003983 0.000130276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273469 RMS 0.000297747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720476 RMS 0.000144975 Search for a local minimum. Step number 15 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -7.46D-05 DEPred=-2.99D-05 R= 2.49D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 2.3969D+00 5.2679D-01 Trust test= 2.49D+00 RLast= 1.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00249 0.00489 0.00660 0.00831 Eigenvalues --- 0.00904 0.01006 0.01344 0.01419 0.01446 Eigenvalues --- 0.01504 0.01664 0.01786 0.02075 0.02204 Eigenvalues --- 0.02488 0.03130 0.03178 0.03735 0.04194 Eigenvalues --- 0.04674 0.05236 0.05287 0.05471 0.05570 Eigenvalues --- 0.05864 0.05989 0.06131 0.06376 0.06828 Eigenvalues --- 0.07239 0.07276 0.07369 0.07690 0.08297 Eigenvalues --- 0.09029 0.11320 0.11847 0.12990 0.13482 Eigenvalues --- 0.13721 0.15081 0.15672 0.15987 0.15998 Eigenvalues --- 0.16002 0.16019 0.16036 0.16075 0.16322 Eigenvalues --- 0.17147 0.17410 0.18582 0.20354 0.21065 Eigenvalues --- 0.21438 0.22217 0.23076 0.23681 0.24621 Eigenvalues --- 0.25005 0.25103 0.25107 0.25492 0.26836 Eigenvalues --- 0.29471 0.29966 0.30227 0.31465 0.32908 Eigenvalues --- 0.33207 0.34075 0.34102 0.34162 0.34243 Eigenvalues --- 0.34275 0.34283 0.34327 0.34378 0.34452 Eigenvalues --- 0.34581 0.36509 0.38561 0.39099 0.41017 Eigenvalues --- 0.41767 0.42530 0.42817 0.44114 0.44957 Eigenvalues --- 0.47144 0.47371 0.47943 0.48062 0.50687 Eigenvalues --- 0.51217 0.52815 0.54288 0.56585 0.77292 Eigenvalues --- 0.90139 0.91875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.20598726D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.46220 -2.00000 0.71084 -0.17304 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04300086 RMS(Int)= 0.00110793 Iteration 2 RMS(Cart)= 0.00152797 RMS(Int)= 0.00003460 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00003458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02060 0.00032 -0.00003 0.00055 0.00052 3.02112 R2 3.06559 -0.00072 -0.00058 -0.00102 -0.00160 3.06399 R3 3.06881 -0.00042 0.00087 0.00029 0.00115 3.06997 R4 2.78524 -0.00018 0.00010 0.00001 0.00011 2.78534 R5 2.72245 0.00001 0.00023 -0.00016 0.00007 2.72252 R6 2.87826 0.00000 0.00049 0.00041 0.00090 2.87916 R7 2.07090 -0.00001 -0.00004 -0.00015 -0.00019 2.07071 R8 2.07027 0.00008 0.00009 0.00018 0.00027 2.07054 R9 2.71240 0.00047 -0.00210 0.00013 -0.00198 2.71042 R10 2.90974 -0.00029 0.00078 -0.00069 0.00010 2.90984 R11 2.06771 -0.00002 -0.00006 -0.00005 -0.00011 2.06761 R12 2.67261 0.00029 -0.00018 0.00001 -0.00018 2.67243 R13 2.79360 -0.00029 0.00117 0.00007 0.00124 2.79484 R14 2.90224 0.00005 0.00048 0.00036 0.00085 2.90308 R15 2.06461 0.00005 -0.00025 -0.00017 -0.00042 2.06420 R16 2.61157 0.00024 -0.00140 -0.00019 -0.00157 2.60999 R17 2.63312 -0.00026 0.00085 0.00045 0.00131 2.63443 R18 2.55939 0.00005 0.00047 0.00006 0.00054 2.55993 R19 2.04563 0.00001 -0.00001 0.00009 0.00008 2.04571 R20 2.76073 0.00011 -0.00066 0.00016 -0.00052 2.76021 R21 2.83823 -0.00003 -0.00012 -0.00004 -0.00016 2.83808 R22 2.31013 0.00010 -0.00020 -0.00001 -0.00021 2.30992 R23 2.66434 -0.00044 0.00192 0.00013 0.00203 2.66637 R24 2.61116 0.00006 -0.00108 -0.00005 -0.00113 2.61002 R25 1.91598 -0.00000 -0.00006 0.00004 -0.00002 1.91597 R26 2.31263 -0.00005 0.00008 0.00013 0.00021 2.31283 R27 2.07174 -0.00004 0.00012 0.00007 0.00020 2.07194 R28 2.06775 0.00002 0.00006 -0.00002 0.00004 2.06779 R29 2.07103 0.00004 -0.00013 -0.00007 -0.00020 2.07083 R30 2.89726 0.00001 0.00013 0.00021 0.00035 2.89761 R31 2.07189 0.00002 0.00003 -0.00002 0.00000 2.07189 R32 2.06504 -0.00001 -0.00005 -0.00009 -0.00014 2.06490 R33 2.68532 0.00043 -0.00100 -0.00023 -0.00123 2.68409 R34 2.07964 0.00002 0.00016 0.00012 0.00028 2.07992 R35 1.83352 -0.00003 -0.00002 -0.00009 -0.00011 1.83341 R36 1.83592 -0.00015 0.00006 0.00014 0.00020 1.83612 R37 1.83643 -0.00018 0.00005 0.00018 0.00023 1.83666 A1 1.77983 -0.00035 -0.00330 -0.00185 -0.00514 1.77469 A2 1.82098 -0.00002 0.00454 0.00366 0.00820 1.82918 A3 2.00760 0.00017 -0.00227 -0.00109 -0.00336 2.00424 A4 1.78571 0.00031 -0.00387 -0.00174 -0.00561 1.78010 A5 2.02834 0.00010 0.00452 0.00253 0.00704 2.03538 A6 2.00958 -0.00022 0.00002 -0.00145 -0.00143 2.00816 A7 2.12727 -0.00017 0.00013 -0.00020 -0.00007 2.12720 A8 1.88058 -0.00002 0.00098 0.00011 0.00109 1.88167 A9 1.91394 0.00010 -0.00195 -0.00041 -0.00237 1.91158 A10 1.90289 0.00002 0.00076 0.00022 0.00098 1.90386 A11 1.93645 -0.00010 0.00236 0.00049 0.00285 1.93930 A12 1.92681 0.00002 -0.00161 -0.00011 -0.00172 1.92509 A13 1.90284 -0.00001 -0.00055 -0.00030 -0.00085 1.90199 A14 1.92646 0.00001 0.00258 0.00191 0.00451 1.93096 A15 1.96452 0.00002 -0.00306 -0.00108 -0.00409 1.96042 A16 1.91283 -0.00004 0.00116 -0.00034 0.00080 1.91363 A17 1.85440 0.00001 -0.00053 -0.00010 -0.00069 1.85371 A18 1.88180 -0.00002 -0.00102 -0.00061 -0.00161 1.88019 A19 1.92145 0.00003 0.00090 0.00025 0.00116 1.92260 A20 1.93866 -0.00011 0.00136 0.00057 0.00176 1.94041 A21 1.90087 -0.00001 0.00011 -0.00025 -0.00011 1.90076 A22 1.85281 -0.00007 0.00146 -0.00008 0.00131 1.85412 A23 1.92798 -0.00001 -0.00100 -0.00048 -0.00147 1.92652 A24 1.98656 0.00013 -0.00023 0.00045 0.00025 1.98681 A25 1.85590 0.00002 -0.00228 -0.00019 -0.00248 1.85342 A26 1.94024 -0.00007 0.00189 0.00050 0.00241 1.94265 A27 2.13284 0.00038 -0.00133 -0.00071 -0.00224 2.13060 A28 2.02037 -0.00033 0.00095 0.00076 0.00151 2.02188 A29 2.12950 -0.00005 -0.00025 -0.00021 -0.00061 2.12889 A30 2.15453 -0.00014 0.00125 0.00024 0.00150 2.15603 A31 1.99458 0.00002 0.00151 0.00029 0.00178 1.99636 A32 2.13374 0.00012 -0.00287 -0.00052 -0.00341 2.13032 A33 2.07209 0.00003 -0.00090 -0.00014 -0.00105 2.07104 A34 2.15149 0.00009 -0.00013 0.00001 -0.00012 2.15137 A35 2.05954 -0.00012 0.00105 0.00014 0.00119 2.06073 A36 2.19688 -0.00002 0.00103 0.00008 0.00112 2.19800 A37 1.98611 0.00002 -0.00009 0.00007 -0.00006 1.98605 A38 2.10019 0.00001 -0.00095 -0.00015 -0.00109 2.09910 A39 2.23978 0.00001 0.00027 -0.00014 -0.00001 2.23977 A40 2.02804 0.00012 -0.00201 -0.00026 -0.00239 2.02565 A41 2.01517 -0.00013 0.00149 0.00026 0.00163 2.01680 A42 1.98395 0.00012 -0.00060 0.00005 -0.00054 1.98341 A43 2.14292 -0.00005 -0.00040 0.00036 -0.00005 2.14287 A44 2.15626 -0.00007 0.00100 -0.00040 0.00058 2.15684 A45 1.93593 0.00001 -0.00009 0.00009 0.00000 1.93593 A46 1.93380 0.00002 -0.00006 0.00020 0.00013 1.93394 A47 1.93821 0.00001 -0.00004 -0.00037 -0.00042 1.93780 A48 1.89753 0.00003 -0.00026 0.00006 -0.00020 1.89733 A49 1.85989 -0.00001 0.00029 0.00001 0.00030 1.86019 A50 1.89630 -0.00005 0.00018 0.00001 0.00019 1.89649 A51 1.78380 0.00007 0.00174 0.00114 0.00282 1.78662 A52 1.91799 0.00002 0.00049 0.00040 0.00089 1.91888 A53 1.95720 -0.00009 -0.00005 -0.00073 -0.00074 1.95646 A54 1.92956 0.00001 -0.00097 0.00005 -0.00090 1.92866 A55 1.98567 -0.00002 -0.00020 -0.00041 -0.00060 1.98507 A56 1.88825 -0.00000 -0.00088 -0.00036 -0.00126 1.88699 A57 1.77967 0.00011 -0.00065 -0.00053 -0.00122 1.77845 A58 1.85877 -0.00005 0.00149 -0.00036 0.00113 1.85990 A59 1.95484 -0.00005 -0.00044 -0.00013 -0.00054 1.95430 A60 1.96450 -0.00000 0.00114 0.00045 0.00159 1.96609 A61 1.96077 -0.00000 -0.00171 0.00034 -0.00135 1.95942 A62 1.93747 0.00001 0.00026 0.00014 0.00039 1.93786 A63 1.88740 -0.00011 0.00052 -0.00062 -0.00010 1.88730 A64 1.91848 0.00020 0.00246 0.00247 0.00493 1.92341 A65 1.90838 0.00002 0.00190 0.00025 0.00214 1.91052 D1 1.03203 0.00011 -0.01839 -0.00762 -0.02603 1.00600 D2 -0.82174 -0.00010 -0.01450 -0.00622 -0.02071 -0.84245 D3 -3.04009 0.00008 -0.01652 -0.00647 -0.02298 -3.06308 D4 2.50672 0.00053 0.05098 0.03539 0.08636 2.59308 D5 -1.89535 0.00049 0.05369 0.03823 0.09194 -1.80341 D6 0.30921 0.00052 0.05358 0.03663 0.09022 0.39943 D7 -2.01988 0.00006 0.06183 0.03626 0.09808 -1.92180 D8 2.41391 0.00034 0.06528 0.03773 0.10302 2.51693 D9 0.19724 0.00012 0.06245 0.03673 0.09918 0.29642 D10 -2.92897 0.00013 -0.03395 -0.01368 -0.04763 -2.97661 D11 -0.81947 0.00005 -0.03164 -0.01326 -0.04490 -0.86436 D12 1.26271 0.00011 -0.03302 -0.01374 -0.04676 1.21595 D13 1.02428 0.00001 -0.01256 -0.00290 -0.01544 1.00884 D14 3.09293 0.00004 -0.01348 -0.00244 -0.01594 3.07699 D15 -1.04576 0.00005 -0.01359 -0.00311 -0.01670 -1.06247 D16 -1.07106 -0.00004 -0.01219 -0.00276 -0.01492 -1.08598 D17 0.99759 -0.00001 -0.01310 -0.00230 -0.01542 0.98217 D18 -3.14111 0.00001 -0.01321 -0.00297 -0.01619 3.12589 D19 3.10058 0.00003 -0.01198 -0.00264 -0.01459 3.08599 D20 -1.11396 0.00006 -0.01289 -0.00217 -0.01508 -1.12905 D21 1.03053 0.00008 -0.01300 -0.00284 -0.01585 1.01468 D22 1.99152 0.00004 -0.01892 -0.00686 -0.02579 1.96573 D23 -0.14323 0.00001 -0.01638 -0.00660 -0.02300 -0.16622 D24 -2.20277 -0.00002 -0.01664 -0.00654 -0.02318 -2.22595 D25 -1.64030 -0.00003 0.00639 0.00152 0.00790 -1.63240 D26 2.58080 -0.00005 0.00482 0.00140 0.00622 2.58702 D27 0.45965 0.00000 0.00378 0.00155 0.00533 0.46498 D28 0.47013 -0.00001 0.00742 0.00317 0.01059 0.48072 D29 -1.59196 -0.00003 0.00585 0.00306 0.00892 -1.58304 D30 2.57008 0.00003 0.00481 0.00320 0.00802 2.57810 D31 2.50323 -0.00001 0.00638 0.00253 0.00889 2.51212 D32 0.44114 -0.00003 0.00481 0.00241 0.00722 0.44836 D33 -1.68000 0.00002 0.00377 0.00256 0.00632 -1.67368 D34 -2.39540 -0.00010 0.01767 0.00680 0.02447 -2.37093 D35 -0.24969 0.00001 0.01832 0.00715 0.02548 -0.22420 D36 1.85560 -0.00012 0.02093 0.00744 0.02836 1.88396 D37 0.35679 -0.00014 0.02796 0.00503 0.03296 0.38975 D38 -2.81713 -0.00009 0.00262 -0.00088 0.00171 -2.81542 D39 -1.70651 -0.00013 0.02619 0.00501 0.03123 -1.67528 D40 1.40276 -0.00008 0.00085 -0.00090 -0.00002 1.40274 D41 2.43458 -0.00014 0.02557 0.00423 0.02980 2.46438 D42 -0.73934 -0.00009 0.00023 -0.00168 -0.00145 -0.74079 D43 0.53559 -0.00002 -0.01256 -0.00464 -0.01721 0.51838 D44 -1.51353 -0.00009 -0.01257 -0.00546 -0.01803 -1.53156 D45 2.66878 -0.00004 -0.01176 -0.00480 -0.01656 2.65222 D46 2.62628 -0.00000 -0.01158 -0.00474 -0.01631 2.60997 D47 0.57716 -0.00007 -0.01158 -0.00556 -0.01714 0.56002 D48 -1.52371 -0.00002 -0.01077 -0.00489 -0.01567 -1.53938 D49 -1.56175 0.00007 -0.01331 -0.00429 -0.01760 -1.57935 D50 2.67231 0.00001 -0.01331 -0.00512 -0.01842 2.65389 D51 0.57144 0.00005 -0.01250 -0.00445 -0.01695 0.55449 D52 3.11870 0.00003 -0.01833 -0.00514 -0.02344 3.09526 D53 -0.05035 0.00010 -0.02365 -0.00486 -0.02849 -0.07884 D54 0.01145 -0.00001 0.00856 0.00112 0.00968 0.02113 D55 3.12558 0.00006 0.00324 0.00141 0.00463 3.13021 D56 -3.13718 -0.00006 0.01137 0.00183 0.01323 -3.12395 D57 -0.00611 -0.00007 0.01021 0.00238 0.01261 0.00649 D58 -0.02784 -0.00001 -0.01394 -0.00407 -0.01802 -0.04586 D59 3.10322 -0.00002 -0.01510 -0.00353 -0.01864 3.08458 D60 0.00580 0.00004 -0.00428 0.00040 -0.00387 0.00193 D61 3.13393 0.00005 -0.00294 0.00147 -0.00148 3.13245 D62 -3.10620 -0.00004 0.00139 0.00008 0.00147 -3.10473 D63 0.02193 -0.00002 0.00272 0.00115 0.00386 0.02579 D64 3.13358 0.00015 0.00054 0.00198 0.00249 3.13608 D65 -0.00409 -0.00005 0.00622 0.00123 0.00744 0.00334 D66 0.00475 0.00014 -0.00072 0.00096 0.00023 0.00498 D67 -3.13293 -0.00006 0.00496 0.00022 0.00517 -3.12776 D68 2.12640 0.00005 -0.00787 -0.00032 -0.00819 2.11821 D69 0.01720 0.00000 -0.00745 -0.00058 -0.00803 0.00917 D70 -2.09197 0.00005 -0.00760 -0.00048 -0.00808 -2.10005 D71 -1.02857 0.00007 -0.00656 0.00074 -0.00582 -1.03440 D72 -3.13777 0.00002 -0.00613 0.00047 -0.00566 3.13975 D73 1.03624 0.00006 -0.00629 0.00058 -0.00571 1.03053 D74 -0.01595 0.00003 -0.01419 -0.00497 -0.01917 -0.03512 D75 -3.13528 0.00011 0.00527 0.00301 0.00826 -3.12702 D76 3.12932 -0.00016 -0.00886 -0.00567 -0.01454 3.11478 D77 0.00999 -0.00007 0.01061 0.00232 0.01289 0.02288 D78 0.03142 -0.00000 0.01786 0.00633 0.02419 0.05561 D79 -3.09955 0.00001 0.01903 0.00577 0.02482 -3.07473 D80 -3.13231 -0.00008 -0.00151 -0.00161 -0.00316 -3.13547 D81 0.01991 -0.00007 -0.00034 -0.00217 -0.00253 0.01738 D82 -0.59637 -0.00005 0.00305 0.00067 0.00374 -0.59263 D83 1.38859 -0.00005 0.00489 0.00014 0.00504 1.39363 D84 -2.69217 -0.00005 0.00478 0.00096 0.00576 -2.68641 D85 1.44445 0.00002 0.00412 0.00175 0.00587 1.45032 D86 -2.85378 0.00002 0.00596 0.00122 0.00717 -2.84661 D87 -0.65135 0.00002 0.00585 0.00205 0.00789 -0.64346 D88 -2.71001 0.00001 0.00209 0.00102 0.00313 -2.70688 D89 -0.72505 0.00001 0.00393 0.00049 0.00443 -0.72062 D90 1.47738 0.00001 0.00382 0.00132 0.00514 1.48253 D91 3.01884 0.00000 -0.00066 -0.00186 -0.00254 3.01630 D92 1.08275 -0.00009 -0.00126 -0.00124 -0.00248 1.08026 D93 -1.13218 -0.00009 -0.00008 -0.00217 -0.00225 -1.13443 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.258643 0.001800 NO RMS Displacement 0.042958 0.001200 NO Predicted change in Energy=-6.191735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.204741 0.068149 -0.068293 2 8 0 0.187325 0.152073 1.528116 3 6 0 1.402076 0.218220 2.299873 4 6 0 1.031286 0.049358 3.767970 5 8 0 0.342549 -1.191452 3.975895 6 6 0 1.120329 -2.084131 4.749273 7 7 0 1.051910 -3.430275 4.140540 8 6 0 0.727567 -3.618468 2.811271 9 6 0 0.706862 -4.832542 2.210694 10 6 0 1.041863 -6.012365 3.003958 11 8 0 1.059823 -7.166278 2.601067 12 7 0 1.352604 -5.723991 4.349750 13 6 0 1.411629 -4.491378 4.970070 14 8 0 1.757762 -4.334992 6.133540 15 1 0 1.603332 -6.517518 4.928901 16 6 0 0.342183 -5.031534 0.767451 17 1 0 1.161587 -5.511191 0.219134 18 1 0 0.112581 -4.074583 0.289059 19 1 0 -0.527873 -5.690447 0.668977 20 1 0 0.456492 -2.712262 2.284768 21 6 0 2.537712 -1.493109 4.791315 22 6 0 2.268947 0.012637 4.683333 23 8 0 1.874701 0.587980 5.920656 24 1 0 2.602078 0.473320 6.552372 25 1 0 3.119863 0.557964 4.247463 26 1 0 3.114659 -1.843175 3.927211 27 1 0 3.075928 -1.779923 5.697983 28 1 0 0.701247 -2.182146 5.753235 29 1 0 0.360419 0.857980 4.073244 30 1 0 2.087431 -0.571604 1.972483 31 1 0 1.877134 1.192095 2.137378 32 8 0 1.085940 -1.269946 -0.317113 33 1 0 0.793335 -1.718485 -1.127831 34 8 0 1.229966 1.238991 -0.534369 35 1 0 0.731402 1.953378 -0.965306 36 8 0 -1.123850 0.111834 -0.705032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598709 0.000000 3 C 2.657883 1.440696 0.000000 4 C 3.924341 2.395782 1.523585 0.000000 5 O 4.238047 2.796565 2.432863 1.434294 0.000000 6 C 5.355329 4.030751 3.373390 2.350033 1.414189 7 N 5.538135 4.517243 4.101486 3.499583 2.354279 8 C 4.707056 4.019369 3.928952 3.802691 2.719373 9 C 5.427953 5.057887 5.099164 5.134521 4.062781 10 C 6.863828 6.395986 6.280579 6.109689 4.967384 11 O 7.758452 7.447868 7.398558 7.309437 6.172777 12 N 7.374658 6.621753 6.286041 5.811477 4.658743 13 C 6.901519 5.908266 5.413904 4.712535 3.608438 14 O 7.762877 6.618909 5.962823 5.034502 4.066952 15 H 8.384451 7.619308 7.233427 6.693195 5.555607 16 C 5.169538 5.241409 5.570602 5.940828 5.004032 17 H 5.668086 5.893655 6.100283 6.597796 5.783098 18 H 4.159137 4.405164 4.912670 5.473000 4.685946 19 H 5.851642 5.948501 6.426264 6.706720 5.651044 20 H 3.651158 2.974791 3.079298 3.186976 2.277225 21 C 5.612136 4.345045 3.228870 2.386579 2.361069 22 C 5.180925 3.782590 2.544526 1.539819 2.379350 23 O 6.239111 4.725639 3.670173 2.373925 3.048928 24 H 7.052985 5.583671 4.425927 3.224906 3.809877 25 H 5.231023 4.019873 2.619032 2.202441 3.293581 26 H 5.299513 4.278546 3.135366 2.819128 2.848105 27 H 6.701420 5.428115 4.282699 3.354367 3.283785 28 H 6.261033 4.854309 4.263640 3.004964 2.066174 29 H 4.219052 2.646875 2.153877 1.094131 2.051820 30 H 2.849311 2.081243 1.095772 2.173663 2.728091 31 H 2.987498 2.075646 1.095682 2.163363 3.378815 32 O 1.621394 2.496901 3.027077 4.293188 4.357604 33 H 2.158964 3.304586 3.983785 5.210640 5.150630 34 O 1.624556 2.553886 3.017369 4.468201 5.199715 35 H 2.153159 3.123759 3.757921 5.110688 5.869977 36 O 1.473940 2.589932 3.926967 4.965507 5.075427 6 7 8 9 10 6 C 0.000000 7 N 1.478966 0.000000 8 C 2.502858 1.381148 0.000000 9 C 3.764186 2.410335 1.354658 0.000000 10 C 4.299221 2.821189 2.422117 1.460641 0.000000 11 O 5.517850 4.040762 3.569529 2.392341 1.222358 12 N 3.669080 2.322782 2.681569 2.405665 1.410984 13 C 2.434840 1.394079 2.426999 2.868317 2.513110 14 O 2.718251 2.299736 3.551363 4.091536 3.622206 15 H 4.463236 3.233674 3.695377 3.321363 2.067809 16 C 5.014738 3.800720 2.514454 1.501845 2.540382 17 H 5.680546 4.440683 3.238819 2.152592 2.832093 18 H 4.987080 4.016389 2.635869 2.149501 3.462548 19 H 5.689543 4.433491 3.233984 2.153478 2.831932 20 H 2.628499 2.077006 1.082542 2.136296 3.427911 21 C 1.536245 2.526604 3.422623 4.600373 5.084868 22 C 2.391674 3.691808 4.366393 5.659488 6.373906 23 O 3.013535 4.471261 5.355221 6.671561 7.263973 24 H 3.462268 4.843346 5.852550 7.112958 7.555767 25 H 3.351211 4.493764 5.022779 6.247284 7.002400 26 H 2.170529 2.611384 3.177293 4.204786 4.746685 27 H 2.194758 3.040714 4.150681 5.205011 5.413757 28 H 1.092326 2.069197 3.273967 4.424276 4.727062 29 H 3.112956 4.344171 4.665400 5.997595 6.986370 30 H 3.306597 3.734271 3.440375 4.485344 5.635515 31 H 4.257746 5.104896 4.991708 6.137684 7.304306 32 O 5.131506 4.953671 3.928203 4.384701 5.789818 33 H 5.897540 5.545523 4.373876 4.566244 5.964130 34 O 6.242758 6.609729 5.919511 6.683750 8.070768 35 H 7.007792 7.426716 6.731123 7.492415 8.905307 36 O 6.293492 6.384359 5.450439 6.024933 7.480155 11 12 13 14 15 11 O 0.000000 12 N 2.285564 0.000000 13 C 3.590408 1.381164 0.000000 14 O 4.580575 2.296819 1.223899 0.000000 15 H 2.476914 1.013887 2.035605 2.497684 0.000000 16 C 2.904184 3.785936 4.370067 5.593205 4.595249 17 H 2.902288 4.140503 4.865586 6.059626 4.836294 18 H 3.975076 4.554933 4.875767 6.077203 5.451459 19 H 2.903761 4.133450 4.868145 6.076417 4.834567 20 H 4.505809 3.760010 3.359819 4.374883 4.773537 21 C 6.258290 4.415860 3.207746 3.238238 5.112405 22 C 7.571963 5.818922 4.593840 4.611538 6.568582 23 O 8.474209 6.525436 5.188250 4.928960 7.179508 24 H 8.738124 6.694728 5.345004 4.899811 7.246031 25 H 8.162003 6.526609 5.379227 5.417898 7.268196 26 H 5.858023 4.283002 3.316752 3.594190 5.013679 27 H 6.532105 4.510350 3.263701 2.907860 5.020442 28 H 5.908156 3.865061 2.539792 2.428086 4.504302 29 H 8.188112 6.662073 5.524940 5.758849 7.528277 30 H 6.703792 5.721753 4.980649 5.620157 6.657977 31 H 8.411029 7.280245 6.367315 6.821455 8.204006 32 O 6.578996 6.456720 6.199839 7.173338 7.438103 33 H 6.607128 6.808873 6.727230 7.778415 7.769866 34 O 8.972650 8.506043 7.947891 8.706828 9.494743 35 H 9.797704 9.358296 8.787848 9.538900 10.356545 36 O 8.286714 8.108051 7.734662 8.651243 9.117403 16 17 18 19 20 16 C 0.000000 17 H 1.096424 0.000000 18 H 1.094226 1.780209 0.000000 19 H 1.095838 1.757489 1.779195 0.000000 20 H 2.773868 3.549368 2.440707 3.528363 0.000000 21 C 5.790707 6.240476 5.728489 6.633938 3.478590 22 C 6.670098 7.188045 6.376905 7.514148 4.057484 23 O 7.777086 8.379485 7.520602 8.530601 5.111026 24 H 8.299147 8.831720 8.130812 9.077607 5.741420 25 H 7.146221 7.543005 6.795086 8.071814 4.651891 26 H 5.276015 5.569440 5.218027 6.219777 3.243267 27 H 6.508186 6.899627 6.580529 7.319187 4.402356 28 H 5.753779 6.474621 5.812492 6.298301 3.517269 29 H 6.753886 7.487481 6.221869 7.433707 3.994308 30 H 4.938519 5.322682 4.359451 5.894193 2.709225 31 H 6.554871 7.008974 5.853873 7.437046 4.157397 32 O 3.984846 4.275680 3.029994 4.808076 3.040768 33 H 3.843426 4.041601 2.832349 4.555282 3.570279 34 O 6.465475 6.792451 5.491871 7.249493 4.915098 35 H 7.207145 7.570188 6.188108 7.917368 5.692693 36 O 5.547224 6.139683 4.476948 5.992459 4.405894 21 22 23 24 25 21 C 0.000000 22 C 1.533351 0.000000 23 O 2.458846 1.420358 0.000000 24 H 2.640512 1.953589 0.970200 0.000000 25 H 2.200358 1.100647 2.085882 2.363868 0.000000 26 H 1.096399 2.175083 3.379620 3.538412 2.422407 27 H 1.092697 2.212239 2.664487 2.455934 2.751664 28 H 2.184643 2.901627 3.013076 3.362034 3.952879 29 H 3.283877 2.174693 2.403930 3.364382 2.781167 30 H 2.999623 2.779027 4.120431 4.725686 2.741782 31 H 3.832762 2.833112 3.831207 4.531484 2.529615 32 O 5.315401 5.296130 6.556203 7.247584 5.321039 33 H 6.174945 6.240500 7.494685 8.189083 6.284007 34 O 6.126783 5.459655 6.519727 7.258845 5.186658 35 H 6.948361 6.167467 7.112518 7.887045 5.901261 36 O 6.796522 6.368311 7.288193 8.165973 6.537227 26 27 28 29 30 26 H 0.000000 27 H 1.772325 0.000000 28 H 3.045294 2.409138 0.000000 29 H 3.860492 4.119744 3.490114 0.000000 30 H 2.548147 4.039370 4.336984 3.072373 0.000000 31 H 3.734680 4.790397 5.083565 2.481861 1.783830 32 O 4.739049 6.356219 6.150546 4.932513 2.594787 33 H 5.563950 7.197621 6.897284 5.820376 3.549926 34 O 5.740863 7.166842 7.177581 4.704400 3.209019 35 H 6.635544 7.989603 7.889376 5.169576 4.104260 36 O 6.576069 7.887679 7.092428 5.058825 4.236567 31 32 33 34 35 31 H 0.000000 32 O 3.565412 0.000000 33 H 4.506406 0.971632 0.000000 34 O 2.749411 2.522440 3.047869 0.000000 35 H 3.393951 3.306912 3.675980 0.971917 0.000000 36 O 4.272255 2.634951 2.684106 2.615350 2.626972 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.385383 -1.178467 -0.109835 2 8 0 2.580610 0.126223 -0.563698 3 6 0 2.069438 1.075647 0.391760 4 6 0 1.167274 2.049519 -0.355892 5 8 0 0.106883 1.348228 -1.019941 6 6 0 -1.147551 1.653696 -0.442868 7 7 0 -1.919521 0.402210 -0.284168 8 6 0 -1.307644 -0.834677 -0.226826 9 6 0 -1.980374 -1.993943 -0.030274 10 6 0 -3.431506 -1.943607 0.128328 11 8 0 -4.167485 -2.903306 0.305735 12 7 0 -3.967946 -0.640987 0.049016 13 6 0 -3.295199 0.553796 -0.116869 14 8 0 -3.844946 1.647234 -0.106847 15 1 0 -4.971968 -0.564745 0.167736 16 6 0 -1.310148 -3.337014 0.019706 17 1 0 -1.502145 -3.834974 0.977474 18 1 0 -0.228653 -3.236901 -0.113247 19 1 0 -1.699516 -4.000063 -0.761076 20 1 0 -0.236880 -0.811312 -0.384359 21 6 0 -0.847512 2.370344 0.882440 22 6 0 0.489455 3.060616 0.587128 23 8 0 0.332645 4.262619 -0.153153 24 1 0 -0.194209 4.878880 0.379702 25 1 0 1.080360 3.232911 1.499580 26 1 0 -0.730516 1.634910 1.687138 27 1 0 -1.645610 3.060576 1.166352 28 1 0 -1.730656 2.288262 -1.114053 29 1 0 1.747542 2.576368 -1.119334 30 1 0 1.515171 0.545438 1.174310 31 1 0 2.908997 1.610321 0.849779 32 8 0 2.311278 -1.904605 0.863788 33 1 0 2.419331 -2.869318 0.822308 34 8 0 4.490148 -0.636676 0.950891 35 1 0 5.376348 -0.701701 0.557134 36 8 0 3.926681 -1.988024 -1.216231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3572447 0.1977723 0.1347247 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2005.4201650579 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 0.000075 -0.001042 -0.004133 Ang= 0.49 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84007349 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000543736 -0.000552634 -0.001276812 2 8 0.000110735 0.000173581 0.000525035 3 6 -0.000285920 0.000177711 -0.000318895 4 6 0.000977304 0.000661368 0.000431027 5 8 -0.000388754 -0.000315265 -0.000398762 6 6 -0.000295498 -0.001172710 0.000388237 7 7 0.001262699 0.000436062 0.000480855 8 6 -0.001061838 -0.000531099 -0.000966656 9 6 0.000381040 0.000292317 0.000140123 10 6 -0.000869433 0.000033780 0.001257199 11 8 0.000426676 -0.000067468 -0.000245819 12 7 -0.000004977 -0.000716754 -0.001283289 13 6 0.000261172 0.000905968 0.000055182 14 8 -0.000285998 -0.000028316 -0.000154939 15 1 0.000083962 0.000197685 0.000241287 16 6 0.000164024 0.000056152 -0.000028746 17 1 -0.000085274 -0.000108221 0.000063130 18 1 0.000022843 -0.000023440 -0.000009255 19 1 -0.000095940 -0.000010405 -0.000039379 20 1 0.000146968 0.000172220 0.000175110 21 6 0.000147732 0.000088877 -0.000067359 22 6 -0.000174322 -0.000435775 -0.000712819 23 8 -0.000218035 0.000365635 0.000504168 24 1 -0.000019609 -0.000093199 0.000011630 25 1 -0.000051093 0.000084087 0.000028766 26 1 0.000011680 -0.000096710 0.000062059 27 1 -0.000008855 -0.000035865 0.000090211 28 1 0.000006002 0.000264518 0.000076684 29 1 -0.000078057 -0.000079609 -0.000106241 30 1 0.000025656 -0.000018405 0.000096965 31 1 0.000137839 0.000033809 0.000093067 32 8 -0.001513544 0.000110835 0.000826599 33 1 0.000750046 0.000486404 -0.000299391 34 8 -0.000458666 -0.000270221 -0.000219619 35 1 -0.000010024 -0.000072272 0.000255841 36 8 0.000445722 0.000087360 0.000324807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513544 RMS 0.000460881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988918 RMS 0.000224695 Search for a local minimum. Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.00D-04 DEPred=-6.19D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 2.3969D+00 8.4824D-01 Trust test= 1.61D+00 RLast= 2.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00222 0.00488 0.00600 0.00779 Eigenvalues --- 0.00864 0.01005 0.01344 0.01419 0.01443 Eigenvalues --- 0.01503 0.01661 0.01783 0.02064 0.02174 Eigenvalues --- 0.02459 0.03142 0.03175 0.03739 0.04207 Eigenvalues --- 0.04676 0.05247 0.05327 0.05447 0.05568 Eigenvalues --- 0.05850 0.06035 0.06133 0.06373 0.06860 Eigenvalues --- 0.07242 0.07276 0.07385 0.07664 0.08331 Eigenvalues --- 0.09051 0.11340 0.11854 0.12947 0.13492 Eigenvalues --- 0.13732 0.15049 0.15700 0.15985 0.15998 Eigenvalues --- 0.16005 0.16016 0.16038 0.16095 0.16430 Eigenvalues --- 0.17245 0.17662 0.18624 0.20337 0.21105 Eigenvalues --- 0.21385 0.22240 0.23090 0.23636 0.24628 Eigenvalues --- 0.25006 0.25101 0.25199 0.25480 0.26823 Eigenvalues --- 0.29473 0.29960 0.30231 0.31513 0.32906 Eigenvalues --- 0.33256 0.34074 0.34102 0.34162 0.34244 Eigenvalues --- 0.34273 0.34283 0.34331 0.34395 0.34454 Eigenvalues --- 0.34582 0.36509 0.38616 0.39127 0.41115 Eigenvalues --- 0.41753 0.42529 0.42816 0.44102 0.44958 Eigenvalues --- 0.47086 0.47558 0.48042 0.48082 0.51201 Eigenvalues --- 0.51313 0.52884 0.55252 0.56661 0.77815 Eigenvalues --- 0.90231 0.91887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.88454493D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.51309 -1.60446 -1.39676 0.69797 0.79016 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02641011 RMS(Int)= 0.00122995 Iteration 2 RMS(Cart)= 0.00132624 RMS(Int)= 0.00010016 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00010008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02112 0.00040 -0.00053 -0.00078 -0.00131 3.01981 R2 3.06399 -0.00099 -0.00251 0.00044 -0.00207 3.06192 R3 3.06997 -0.00055 -0.00136 0.00094 -0.00042 3.06955 R4 2.78534 -0.00054 -0.00043 -0.00010 -0.00054 2.78480 R5 2.72252 0.00005 0.00011 0.00040 0.00051 2.72303 R6 2.87916 -0.00005 0.00030 -0.00020 0.00010 2.87926 R7 2.07071 0.00000 -0.00037 -0.00011 -0.00049 2.07022 R8 2.07054 0.00008 0.00044 -0.00016 0.00028 2.07082 R9 2.71042 0.00065 0.00127 -0.00033 0.00100 2.71142 R10 2.90984 -0.00039 -0.00197 0.00066 -0.00129 2.90854 R11 2.06761 -0.00004 -0.00014 0.00004 -0.00009 2.06751 R12 2.67243 0.00038 0.00169 -0.00059 0.00112 2.67355 R13 2.79484 -0.00044 -0.00114 0.00067 -0.00047 2.79437 R14 2.90308 0.00004 0.00049 0.00002 0.00047 2.90355 R15 2.06420 0.00004 0.00050 -0.00001 0.00049 2.06468 R16 2.60999 0.00074 0.00021 0.00095 0.00109 2.61108 R17 2.63443 -0.00063 -0.00033 -0.00057 -0.00095 2.63348 R18 2.55993 -0.00008 0.00050 -0.00026 0.00020 2.56014 R19 2.04571 0.00002 0.00002 -0.00007 -0.00006 2.04565 R20 2.76021 0.00022 0.00022 0.00011 0.00038 2.76059 R21 2.83808 0.00002 -0.00026 0.00031 0.00005 2.83812 R22 2.30992 0.00015 0.00021 -0.00004 0.00017 2.31009 R23 2.66637 -0.00083 -0.00061 -0.00005 -0.00059 2.66579 R24 2.61002 0.00035 -0.00069 0.00051 -0.00014 2.60988 R25 1.91597 0.00000 -0.00002 0.00002 -0.00000 1.91597 R26 2.31283 -0.00023 0.00032 -0.00007 0.00025 2.31308 R27 2.07194 -0.00005 -0.00026 0.00001 -0.00025 2.07170 R28 2.06779 -0.00002 0.00012 -0.00014 -0.00003 2.06776 R29 2.07083 0.00009 0.00031 0.00005 0.00036 2.07119 R30 2.89761 0.00007 -0.00035 0.00010 -0.00030 2.89731 R31 2.07189 -0.00001 0.00005 -0.00008 -0.00003 2.07186 R32 2.06490 0.00008 -0.00028 0.00016 -0.00011 2.06478 R33 2.68409 0.00062 0.00166 -0.00017 0.00150 2.68558 R34 2.07992 -0.00001 0.00026 -0.00012 0.00014 2.08006 R35 1.83341 0.00000 -0.00007 0.00009 0.00002 1.83343 R36 1.83612 -0.00020 -0.00046 0.00020 -0.00027 1.83585 R37 1.83666 -0.00016 -0.00079 0.00052 -0.00028 1.83638 A1 1.77469 -0.00040 -0.00979 0.00036 -0.00953 1.76516 A2 1.82918 -0.00010 -0.00337 0.00076 -0.00261 1.82658 A3 2.00424 0.00019 0.00599 -0.00071 0.00530 2.00954 A4 1.78010 0.00034 0.00968 -0.00175 0.00787 1.78797 A5 2.03538 0.00016 0.00091 0.00111 0.00203 2.03741 A6 2.00816 -0.00021 -0.00383 0.00015 -0.00374 2.00441 A7 2.12720 -0.00016 0.00050 0.00124 0.00175 2.12895 A8 1.88167 -0.00016 0.00106 -0.00079 0.00027 1.88194 A9 1.91158 0.00016 0.00134 -0.00057 0.00078 1.91235 A10 1.90386 0.00010 -0.00023 0.00053 0.00030 1.90416 A11 1.93930 -0.00019 0.00001 -0.00030 -0.00029 1.93901 A12 1.92509 0.00009 -0.00133 0.00061 -0.00072 1.92437 A13 1.90199 0.00000 -0.00081 0.00051 -0.00030 1.90169 A14 1.93096 -0.00017 0.00117 -0.00180 -0.00068 1.93029 A15 1.96042 0.00026 -0.00138 0.00170 0.00019 1.96061 A16 1.91363 -0.00011 0.00000 -0.00002 0.00005 1.91368 A17 1.85371 -0.00002 0.00026 -0.00033 0.00013 1.85384 A18 1.88019 0.00004 -0.00161 0.00069 -0.00098 1.87921 A19 1.92260 -0.00001 0.00155 -0.00029 0.00124 1.92384 A20 1.94041 -0.00016 -0.00036 -0.00004 0.00018 1.94059 A21 1.90076 0.00015 -0.00151 0.00147 -0.00012 1.90064 A22 1.85412 -0.00002 -0.00024 0.00043 0.00042 1.85454 A23 1.92652 -0.00005 -0.00254 0.00026 -0.00233 1.92418 A24 1.98681 -0.00005 0.00251 -0.00171 0.00071 1.98751 A25 1.85342 0.00011 0.00164 0.00021 0.00188 1.85530 A26 1.94265 -0.00014 -0.00011 -0.00059 -0.00072 1.94193 A27 2.13060 0.00078 0.00128 0.00097 0.00283 2.13342 A28 2.02188 -0.00072 -0.00246 -0.00073 -0.00259 2.01929 A29 2.12889 -0.00005 -0.00092 0.00029 -0.00030 2.12859 A30 2.15603 -0.00030 -0.00013 -0.00034 -0.00060 2.15544 A31 1.99636 -0.00011 0.00093 -0.00078 0.00027 1.99663 A32 2.13032 0.00041 -0.00081 0.00113 0.00044 2.13076 A33 2.07104 0.00012 0.00002 0.00021 0.00018 2.07121 A34 2.15137 0.00009 0.00028 -0.00019 0.00011 2.15148 A35 2.06073 -0.00021 -0.00025 -0.00003 -0.00026 2.06048 A36 2.19800 -0.00012 0.00047 -0.00026 0.00022 2.19822 A37 1.98605 0.00003 -0.00009 0.00008 0.00010 1.98615 A38 2.09910 0.00009 -0.00048 0.00016 -0.00031 2.09879 A39 2.23977 0.00003 -0.00064 -0.00001 -0.00078 2.23899 A40 2.02565 0.00030 0.00012 0.00070 0.00062 2.02627 A41 2.01680 -0.00032 -0.00062 -0.00030 -0.00111 2.01569 A42 1.98341 0.00017 0.00074 0.00007 0.00074 1.98415 A43 2.14287 -0.00011 -0.00061 -0.00029 -0.00087 2.14200 A44 2.15684 -0.00005 -0.00011 0.00022 0.00015 2.15699 A45 1.93593 -0.00002 -0.00026 -0.00072 -0.00097 1.93496 A46 1.93394 0.00003 0.00069 0.00037 0.00105 1.93499 A47 1.93780 0.00003 -0.00008 0.00021 0.00013 1.93793 A48 1.89733 0.00004 0.00126 -0.00031 0.00095 1.89828 A49 1.86019 -0.00005 -0.00003 -0.00041 -0.00044 1.85975 A50 1.89649 -0.00003 -0.00161 0.00085 -0.00076 1.89573 A51 1.78662 0.00004 0.00177 -0.00080 0.00117 1.78778 A52 1.91888 0.00000 0.00132 -0.00089 0.00040 1.91928 A53 1.95646 -0.00007 -0.00188 0.00078 -0.00119 1.95527 A54 1.92866 0.00007 0.00126 -0.00020 0.00099 1.92965 A55 1.98507 -0.00002 -0.00087 0.00056 -0.00034 1.98473 A56 1.88699 -0.00001 -0.00136 0.00044 -0.00088 1.88611 A57 1.77845 0.00020 0.00123 0.00007 0.00144 1.77989 A58 1.85990 -0.00010 0.00057 -0.00015 0.00040 1.86030 A59 1.95430 -0.00006 -0.00079 0.00036 -0.00048 1.95381 A60 1.96609 -0.00004 0.00092 -0.00062 0.00029 1.96638 A61 1.95942 -0.00003 -0.00067 0.00025 -0.00048 1.95894 A62 1.93786 0.00003 -0.00105 0.00008 -0.00093 1.93692 A63 1.88730 -0.00005 -0.00150 0.00094 -0.00056 1.88673 A64 1.92341 0.00024 0.00855 0.00024 0.00879 1.93220 A65 1.91052 -0.00015 0.00600 -0.00183 0.00417 1.91469 D1 1.00600 0.00020 -0.00788 0.00254 -0.00533 1.00068 D2 -0.84245 -0.00000 -0.01397 0.00408 -0.00987 -0.85232 D3 -3.06308 0.00022 -0.01031 0.00377 -0.00658 -3.06966 D4 2.59308 0.00057 0.13638 0.01248 0.14888 2.74196 D5 -1.80341 0.00045 0.13273 0.01289 0.14554 -1.65787 D6 0.39943 0.00054 0.13570 0.01243 0.14817 0.54760 D7 -1.92180 -0.00001 -0.04369 0.00185 -0.04171 -1.96352 D8 2.51693 0.00033 -0.03500 0.00182 -0.03330 2.48363 D9 0.29642 0.00001 -0.04106 0.00163 -0.03944 0.25698 D10 -2.97661 0.00030 0.00767 0.00503 0.01270 -2.96391 D11 -0.86436 0.00007 0.00911 0.00385 0.01296 -0.85140 D12 1.21595 0.00023 0.00878 0.00446 0.01324 1.22919 D13 1.00884 -0.00003 0.00017 0.00269 0.00277 1.01161 D14 3.07699 -0.00000 0.00034 0.00218 0.00260 3.07959 D15 -1.06247 0.00009 0.00138 0.00296 0.00436 -1.05811 D16 -1.08598 -0.00002 -0.00215 0.00406 0.00182 -1.08416 D17 0.98217 0.00001 -0.00198 0.00355 0.00165 0.98382 D18 3.12589 0.00010 -0.00094 0.00433 0.00341 3.12930 D19 3.08599 0.00004 -0.00023 0.00321 0.00287 3.08886 D20 -1.12905 0.00007 -0.00006 0.00269 0.00271 -1.12634 D21 1.01468 0.00016 0.00097 0.00347 0.00446 1.01914 D22 1.96573 0.00024 -0.00355 0.00118 -0.00234 1.96340 D23 -0.16622 0.00004 -0.00269 0.00036 -0.00226 -0.16848 D24 -2.22595 0.00004 -0.00383 0.00053 -0.00328 -2.22922 D25 -1.63240 0.00004 -0.00273 0.00187 -0.00081 -1.63321 D26 2.58702 0.00003 -0.00453 0.00259 -0.00194 2.58508 D27 0.46498 0.00009 -0.00315 0.00237 -0.00076 0.46422 D28 0.48072 -0.00003 -0.00192 0.00044 -0.00145 0.47928 D29 -1.58304 -0.00004 -0.00373 0.00117 -0.00258 -1.58562 D30 2.57810 0.00002 -0.00235 0.00094 -0.00140 2.57670 D31 2.51212 0.00000 -0.00289 0.00092 -0.00190 2.51022 D32 0.44836 -0.00001 -0.00470 0.00165 -0.00303 0.44533 D33 -1.67368 0.00006 -0.00332 0.00142 -0.00185 -1.67554 D34 -2.37093 -0.00002 0.00425 -0.00003 0.00419 -2.36674 D35 -0.22420 -0.00001 0.00627 -0.00099 0.00522 -0.21898 D36 1.88396 -0.00022 0.00458 -0.00129 0.00330 1.88726 D37 0.38975 -0.00025 -0.01654 -0.00683 -0.02327 0.36648 D38 -2.81542 -0.00006 -0.02684 0.00246 -0.02429 -2.83971 D39 -1.67528 -0.00029 -0.01678 -0.00731 -0.02416 -1.69944 D40 1.40274 -0.00010 -0.02707 0.00198 -0.02519 1.37755 D41 2.46438 -0.00016 -0.01941 -0.00564 -0.02504 2.43934 D42 -0.74079 0.00003 -0.02971 0.00365 -0.02607 -0.76685 D43 0.51838 -0.00005 -0.00714 0.00112 -0.00603 0.51235 D44 -1.53156 -0.00015 -0.01009 0.00216 -0.00795 -1.53952 D45 2.65222 -0.00009 -0.00803 0.00170 -0.00633 2.64589 D46 2.60997 0.00009 -0.00770 0.00223 -0.00548 2.60449 D47 0.56002 -0.00001 -0.01065 0.00327 -0.00740 0.55262 D48 -1.53938 0.00005 -0.00860 0.00281 -0.00577 -1.54516 D49 -1.57935 0.00010 -0.00390 0.00087 -0.00306 -1.58241 D50 2.65389 -0.00000 -0.00685 0.00190 -0.00498 2.64891 D51 0.55449 0.00006 -0.00479 0.00144 -0.00336 0.55113 D52 3.09526 0.00013 -0.00587 0.00549 -0.00062 3.09465 D53 -0.07884 0.00023 -0.00211 0.00586 0.00361 -0.07522 D54 0.02113 -0.00005 0.00490 -0.00434 0.00054 0.02167 D55 3.13021 0.00004 0.00865 -0.00397 0.00477 3.13499 D56 -3.12395 -0.00020 -0.00216 -0.00303 -0.00542 -3.12936 D57 0.00649 -0.00007 -0.00029 -0.00288 -0.00334 0.00316 D58 -0.04586 0.00002 -0.01260 0.00628 -0.00631 -0.05217 D59 3.08458 0.00015 -0.01074 0.00643 -0.00423 3.08034 D60 0.00193 0.00012 -0.00390 0.00194 -0.00199 -0.00006 D61 3.13245 0.00011 0.00164 0.00091 0.00255 3.13500 D62 -3.10473 0.00003 -0.00807 0.00158 -0.00653 -3.11126 D63 0.02579 0.00002 -0.00253 0.00054 -0.00199 0.02380 D64 3.13608 0.00022 0.01497 -0.00498 0.01007 -3.13704 D65 0.00334 -0.00016 0.01079 -0.00196 0.00889 0.01223 D66 0.00498 0.00023 0.00971 -0.00399 0.00576 0.01074 D67 -3.12776 -0.00015 0.00553 -0.00097 0.00458 -3.12318 D68 2.11821 0.00011 0.01111 0.00437 0.01545 2.13366 D69 0.00917 0.00006 0.00922 0.00499 0.01420 0.02337 D70 -2.10005 0.00006 0.01085 0.00353 0.01436 -2.08569 D71 -1.03440 0.00010 0.01662 0.00334 0.01997 -1.01442 D72 3.13975 0.00004 0.01473 0.00396 0.01872 -3.12472 D73 1.03053 0.00005 0.01636 0.00250 0.01888 1.04941 D74 -0.03512 0.00015 -0.02170 0.00494 -0.01672 -0.05184 D75 -3.12702 0.00012 0.01434 -0.00524 0.00914 -3.11788 D76 3.11478 -0.00020 -0.02567 0.00778 -0.01783 3.09695 D77 0.02288 -0.00024 0.01037 -0.00240 0.00803 0.03091 D78 0.05561 -0.00008 0.02243 -0.00701 0.01539 0.07100 D79 -3.07473 -0.00021 0.02056 -0.00716 0.01330 -3.06143 D80 -3.13547 -0.00003 -0.01352 0.00315 -0.01029 3.13742 D81 0.01738 -0.00016 -0.01540 0.00300 -0.01239 0.00499 D82 -0.59263 -0.00004 0.00495 -0.00075 0.00412 -0.58851 D83 1.39363 -0.00006 0.00666 -0.00115 0.00549 1.39912 D84 -2.68641 -0.00007 0.00544 -0.00134 0.00406 -2.68234 D85 1.45032 0.00001 0.00795 -0.00229 0.00563 1.45595 D86 -2.84661 -0.00001 0.00966 -0.00269 0.00701 -2.83960 D87 -0.64346 -0.00002 0.00844 -0.00288 0.00558 -0.63788 D88 -2.70688 0.00004 0.00652 -0.00147 0.00498 -2.70190 D89 -0.72062 0.00001 0.00823 -0.00187 0.00636 -0.71427 D90 1.48253 0.00000 0.00701 -0.00206 0.00493 1.48745 D91 3.01630 0.00004 -0.01713 0.00121 -0.01584 3.00046 D92 1.08026 -0.00012 -0.01934 0.00152 -0.01790 1.06236 D93 -1.13443 -0.00008 -0.01834 0.00161 -0.01673 -1.15116 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.191361 0.001800 NO RMS Displacement 0.026607 0.001200 NO Predicted change in Energy=-2.622869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.208499 0.057638 -0.064740 2 8 0 0.190171 0.158233 1.530002 3 6 0 1.403551 0.219777 2.304799 4 6 0 1.029075 0.051725 3.772109 5 8 0 0.338578 -1.189068 3.977920 6 6 0 1.114986 -2.084214 4.750911 7 7 0 1.049954 -3.427844 4.136880 8 6 0 0.704261 -3.617023 2.812543 9 6 0 0.687595 -4.830368 2.210124 10 6 0 1.053153 -6.007369 2.994403 11 8 0 1.087746 -7.159201 2.586404 12 7 0 1.375207 -5.719076 4.337224 13 6 0 1.437296 -4.486208 4.956567 14 8 0 1.806147 -4.327096 6.112802 15 1 0 1.655014 -6.508799 4.908199 16 6 0 0.303044 -5.031152 0.772273 17 1 0 1.113750 -5.515175 0.215192 18 1 0 0.069361 -4.075070 0.294153 19 1 0 -0.570246 -5.687889 0.686615 20 1 0 0.417095 -2.712508 2.291753 21 6 0 2.531657 -1.491521 4.801626 22 6 0 2.263788 0.013976 4.690254 23 8 0 1.867999 0.592710 5.926412 24 1 0 2.588261 0.464420 6.563647 25 1 0 3.116401 0.557783 4.255615 26 1 0 3.115612 -1.843275 3.942952 27 1 0 3.063016 -1.777143 5.712632 28 1 0 0.691151 -2.184131 5.752969 29 1 0 0.356924 0.860070 4.075102 30 1 0 2.087378 -0.571752 1.979200 31 1 0 1.882480 1.192272 2.144407 32 8 0 1.083892 -1.288192 -0.283374 33 1 0 0.894599 -1.684081 -1.150110 34 8 0 1.235263 1.223810 -0.538302 35 1 0 0.746667 1.918708 -1.010243 36 8 0 -1.115784 0.099213 -0.709881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598017 0.000000 3 C 2.658788 1.440968 0.000000 4 C 3.923619 2.396277 1.523638 0.000000 5 O 4.232529 2.798133 2.432765 1.434821 0.000000 6 C 5.347873 4.032134 3.372701 2.351100 1.414783 7 N 5.523608 4.516081 4.097157 3.498699 2.354451 8 C 4.693365 4.020169 3.932919 3.806046 2.717866 9 C 5.412683 5.059262 5.101521 5.137240 4.062755 10 C 6.845152 6.395612 6.275005 6.108849 4.969301 11 O 7.738501 7.447581 7.391099 7.307995 6.175764 12 N 7.355877 6.620239 6.277064 5.808727 4.660974 13 C 6.882587 5.904871 5.401788 4.707699 3.610549 14 O 7.742119 6.612988 5.944496 5.025610 4.069238 15 H 8.363051 7.616252 7.219048 6.687524 5.558593 16 C 5.158034 5.245628 5.579607 5.946577 5.003903 17 H 5.652794 5.896548 6.110656 6.606755 5.785691 18 H 4.150594 4.411663 4.926304 5.481575 4.687390 19 H 5.846543 5.955391 6.435442 6.709789 5.647835 20 H 3.642840 2.978744 3.093794 3.194833 2.273806 21 C 5.610569 4.348307 3.230373 2.387314 2.362110 22 C 5.180356 3.782577 2.544162 1.539134 2.379321 23 O 6.239723 4.725706 3.670269 2.374338 3.051308 24 H 7.054379 5.584100 4.427322 3.223983 3.805402 25 H 5.231779 4.018884 2.617974 2.201546 3.293160 26 H 5.303431 4.287956 3.141796 2.823801 2.853266 27 H 6.700203 5.430775 4.284256 3.353701 3.282929 28 H 6.253337 4.855008 4.263352 3.006169 2.065250 29 H 4.219505 2.645357 2.153921 1.094081 2.051524 30 H 2.846755 2.081839 1.095515 2.173304 2.726584 31 H 2.994985 2.076208 1.095830 2.162998 3.378784 32 O 1.620300 2.485803 3.012439 4.271454 4.327117 33 H 2.163873 3.327663 3.977449 5.221048 5.181784 34 O 1.624335 2.550599 3.019871 4.471681 5.198296 35 H 2.155733 3.140352 3.782508 5.141621 5.891229 36 O 1.473655 2.593468 3.930633 4.968994 5.074477 6 7 8 9 10 6 C 0.000000 7 N 1.478717 0.000000 8 C 2.505089 1.381724 0.000000 9 C 3.765583 2.410553 1.354765 0.000000 10 C 4.298870 2.821208 2.422509 1.460842 0.000000 11 O 5.517365 4.040845 3.570045 2.392733 1.222447 12 N 3.667571 2.322859 2.682060 2.405653 1.410673 13 C 2.432232 1.393577 2.426863 2.867655 2.512287 14 O 2.713479 2.298858 3.551066 4.090884 3.621427 15 H 4.460193 3.233158 3.695683 3.321541 2.067917 16 C 5.017296 3.801191 2.514644 1.501870 2.540379 17 H 5.687200 4.443047 3.242976 2.151819 2.823109 18 H 4.991946 4.018335 2.637270 2.150264 3.463088 19 H 5.687265 4.431386 3.229926 2.153739 2.839609 20 H 2.632349 2.077669 1.082513 2.136624 3.428468 21 C 1.536494 2.527188 3.437091 4.611328 5.083789 22 C 2.392870 3.691306 4.375166 5.665959 6.371667 23 O 3.019065 4.476212 5.363984 6.679365 7.267853 24 H 3.457179 4.837903 5.854778 7.113400 7.548517 25 H 3.351288 4.491049 5.032881 6.254222 6.996347 26 H 2.171026 2.610634 3.199785 4.221454 4.742695 27 H 2.194088 3.043062 4.166462 5.218464 5.415084 28 H 1.092584 2.070580 3.271003 4.422027 4.728412 29 H 3.114512 4.343998 4.664661 5.997380 6.986728 30 H 3.303857 3.726807 3.446905 4.488711 5.625495 31 H 4.256556 5.099855 4.996391 6.140379 7.296925 32 O 5.096925 4.910999 3.892593 4.349896 5.745903 33 H 5.918676 5.569301 4.413061 4.607944 5.991073 34 O 6.239652 6.597693 5.911327 6.671345 8.050038 35 H 7.024951 7.427684 6.727542 7.478254 8.885597 36 O 6.289987 6.373511 5.434192 6.006611 7.464339 11 12 13 14 15 11 O 0.000000 12 N 2.285161 0.000000 13 C 3.589533 1.381089 0.000000 14 O 4.579563 2.296954 1.224029 0.000000 15 H 2.477003 1.013887 2.034850 2.496746 0.000000 16 C 2.904380 3.785716 4.369418 5.592519 4.595340 17 H 2.885506 4.135346 4.862520 6.055804 4.827481 18 H 3.975348 4.555701 4.876309 6.077551 5.452225 19 H 2.919400 4.136751 4.868958 6.078035 4.842256 20 H 4.506625 3.760503 3.359770 4.374560 4.773893 21 C 6.254173 4.407411 3.192144 3.207184 5.094402 22 C 7.567279 5.812236 4.583194 4.591076 6.554746 23 O 8.476825 6.527404 5.188594 4.923723 7.177294 24 H 8.728665 6.683120 5.330680 4.875817 7.227533 25 H 8.151904 6.514398 5.362142 5.387759 7.245557 26 H 5.849062 4.266883 3.290783 3.548565 4.983187 27 H 6.530049 4.503253 3.248635 2.870908 5.001814 28 H 5.910646 3.868863 2.547655 2.442333 4.510589 29 H 8.188958 6.662641 5.525113 5.758399 7.528567 30 H 6.690474 5.706348 4.960876 5.591812 6.634342 31 H 8.400837 7.268597 6.352288 6.798339 8.185156 32 O 6.534860 6.408395 6.148917 7.118122 7.384670 33 H 6.631424 6.828104 6.740767 7.782438 7.781982 34 O 8.947649 8.484928 7.927087 8.681915 9.467513 35 H 9.770396 9.344850 8.780817 9.532594 10.338081 36 O 8.270769 8.095109 7.723532 8.641695 9.105271 16 17 18 19 20 16 C 0.000000 17 H 1.096294 0.000000 18 H 1.094212 1.780698 0.000000 19 H 1.096028 1.757246 1.778851 0.000000 20 H 2.774516 3.557018 2.442928 3.521960 0.000000 21 C 5.807874 6.263836 5.749343 6.645647 3.501664 22 C 6.681946 7.205573 6.392301 7.521445 4.073917 23 O 7.787301 8.396022 7.532968 8.535012 5.122532 24 H 8.304430 8.844921 8.139925 9.075604 5.749427 25 H 7.161344 7.564156 6.814760 8.083165 4.673095 26 H 5.303424 5.602365 5.251122 6.242623 3.280856 27 H 6.527877 6.927797 6.603208 7.331806 4.424729 28 H 5.750086 6.476219 5.810417 6.287717 3.512023 29 H 6.754116 7.491024 6.223654 7.430832 3.993403 30 H 4.952451 5.338268 4.380070 5.908350 2.733198 31 H 6.565697 7.021585 5.869900 7.448331 4.173293 32 O 3.966594 4.256389 3.021506 4.799416 3.017379 33 H 3.904917 4.073003 2.912686 4.642178 3.623823 34 O 6.458420 6.782067 5.489119 7.247887 4.916626 35 H 7.188514 7.543147 6.171351 7.904044 5.697365 36 O 5.525441 6.111295 4.453907 5.978157 4.389226 21 22 23 24 25 21 C 0.000000 22 C 1.533192 0.000000 23 O 2.459594 1.421150 0.000000 24 H 2.633178 1.953915 0.970209 0.000000 25 H 2.199932 1.100721 2.085975 2.369527 0.000000 26 H 1.096384 2.175649 3.380041 3.531516 2.421330 27 H 1.092637 2.211816 2.662700 2.444223 2.752749 28 H 2.184542 2.904173 3.020910 3.357238 3.954997 29 H 3.284400 2.174953 2.404616 3.365749 2.781848 30 H 3.001574 2.779210 4.121235 4.726700 2.741679 31 H 3.832100 2.831098 3.829262 4.534047 2.526329 32 O 5.290992 5.274919 6.535599 7.226096 5.304822 33 H 6.175776 6.234415 7.497229 8.184534 6.259730 34 O 6.129314 5.464372 6.526190 7.269453 5.192679 35 H 6.970917 6.198817 7.150723 7.929075 5.932708 36 O 6.797865 6.371046 7.292933 8.170529 6.540476 26 27 28 29 30 26 H 0.000000 27 H 1.771697 0.000000 28 H 3.044726 2.406867 0.000000 29 H 3.864700 4.118172 3.492007 0.000000 30 H 2.555456 4.042691 4.334806 3.072034 0.000000 31 H 3.737637 4.789919 5.083412 2.482994 1.783552 32 O 4.722058 6.333095 6.115095 4.913229 2.576725 33 H 5.558554 7.197772 6.924156 5.836492 3.528821 34 O 5.746682 7.170814 7.175668 4.710337 3.207485 35 H 6.655717 8.013853 7.910589 5.208968 4.115419 36 O 6.582312 7.888711 7.088519 5.063974 4.235753 31 32 33 34 35 31 H 0.000000 32 O 3.561539 0.000000 33 H 4.483654 0.971490 0.000000 34 O 2.759857 2.529437 2.991018 0.000000 35 H 3.430685 3.305491 3.608537 0.971771 0.000000 36 O 4.281509 2.635408 2.723156 2.611816 2.620974 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.374979 -1.182185 -0.100732 2 8 0 2.586596 0.130362 -0.558259 3 6 0 2.068258 1.079960 0.393569 4 6 0 1.169758 2.052711 -0.360040 5 8 0 0.112024 1.349391 -1.027312 6 6 0 -1.145298 1.653613 -0.454423 7 7 0 -1.913541 0.400569 -0.292285 8 6 0 -1.303252 -0.838502 -0.254711 9 6 0 -1.975757 -1.997447 -0.054779 10 6 0 -3.423621 -1.944372 0.132121 11 8 0 -4.157845 -2.902422 0.325597 12 7 0 -3.959157 -0.641159 0.062584 13 6 0 -3.285179 0.553413 -0.099145 14 8 0 -3.831011 1.648539 -0.067268 15 1 0 -4.959260 -0.561552 0.208947 16 6 0 -1.308241 -3.342448 -0.023048 17 1 0 -1.500434 -3.851382 0.928744 18 1 0 -0.226782 -3.244110 -0.157495 19 1 0 -1.700884 -3.995200 -0.811097 20 1 0 -0.234728 -0.816075 -0.426717 21 6 0 -0.851348 2.378437 0.868089 22 6 0 0.488115 3.065442 0.577335 23 8 0 0.337125 4.267717 -0.165232 24 1 0 -0.204188 4.879424 0.358314 25 1 0 1.074827 3.238522 1.492430 26 1 0 -0.741721 1.648466 1.678756 27 1 0 -1.650409 3.071509 1.141966 28 1 0 -1.726558 2.284308 -1.131254 29 1 0 1.753179 2.576666 -1.122998 30 1 0 1.509754 0.550448 1.173212 31 1 0 2.904201 1.616398 0.856471 32 8 0 2.276076 -1.889314 0.857262 33 1 0 2.445814 -2.843175 0.928885 34 8 0 4.477535 -0.648426 0.966008 35 1 0 5.369767 -0.754828 0.595953 36 8 0 3.920877 -1.999266 -1.198927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3564610 0.1987771 0.1350812 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2006.4797505877 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000265 0.000316 0.000329 Ang= 0.06 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84029855 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000073590 -0.000272695 -0.000280152 2 8 -0.000116179 -0.000312103 0.000389975 3 6 -0.000159748 0.000380917 -0.000233828 4 6 0.000571164 0.000295747 0.000193917 5 8 -0.000031202 -0.000429361 -0.000165940 6 6 -0.000716669 -0.000293804 0.000207125 7 7 0.001333279 0.000105891 0.000185279 8 6 -0.000939207 -0.000391218 -0.000798158 9 6 0.000459738 0.000255788 0.000221251 10 6 -0.000902068 -0.000047775 0.000993390 11 8 0.000265752 -0.000017596 -0.000220925 12 7 0.000529909 -0.000529663 -0.001084123 13 6 -0.000037423 0.000820667 0.000061902 14 8 -0.000273678 -0.000073766 -0.000002138 15 1 -0.000081103 0.000103625 0.000210749 16 6 0.000006577 0.000101165 -0.000079764 17 1 -0.000040601 -0.000098278 0.000041437 18 1 0.000062890 -0.000030351 0.000054963 19 1 -0.000039351 -0.000030608 -0.000020788 20 1 0.000107044 0.000158582 0.000227939 21 6 0.000115999 -0.000068645 -0.000036504 22 6 -0.000044930 -0.000111716 -0.000306914 23 8 -0.000214621 0.000039356 0.000162956 24 1 0.000012545 -0.000006712 -0.000016741 25 1 -0.000044876 0.000060281 0.000069577 26 1 -0.000052740 -0.000033031 0.000010866 27 1 0.000020614 -0.000037693 0.000046792 28 1 0.000080824 0.000118829 0.000026506 29 1 -0.000006357 -0.000017535 -0.000063827 30 1 -0.000020593 -0.000086672 0.000044469 31 1 -0.000024706 0.000018099 -0.000014445 32 8 -0.000742727 -0.000008347 0.000643182 33 1 0.000580988 0.000295007 -0.000222590 34 8 0.000296853 -0.000155590 -0.000924931 35 1 -0.000292114 -0.000131692 0.000401823 36 8 0.000263127 0.000430898 0.000277671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333279 RMS 0.000355453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800076 RMS 0.000187609 Search for a local minimum. Step number 17 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -2.25D-04 DEPred=-2.62D-04 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 2.3969D+00 8.4648D-01 Trust test= 8.58D-01 RLast= 2.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00167 0.00379 0.00493 0.00725 Eigenvalues --- 0.00860 0.01005 0.01343 0.01390 0.01445 Eigenvalues --- 0.01493 0.01579 0.01733 0.01914 0.02135 Eigenvalues --- 0.02430 0.03142 0.03226 0.03701 0.04116 Eigenvalues --- 0.04474 0.05192 0.05302 0.05461 0.05557 Eigenvalues --- 0.05860 0.06036 0.06122 0.06376 0.06854 Eigenvalues --- 0.07240 0.07252 0.07382 0.07649 0.08218 Eigenvalues --- 0.09048 0.11297 0.11819 0.12905 0.13506 Eigenvalues --- 0.13682 0.15037 0.15700 0.15977 0.16000 Eigenvalues --- 0.16004 0.16033 0.16067 0.16121 0.16549 Eigenvalues --- 0.17125 0.17273 0.18596 0.20972 0.21140 Eigenvalues --- 0.22021 0.22897 0.23226 0.23896 0.24377 Eigenvalues --- 0.25005 0.25099 0.25146 0.25495 0.26853 Eigenvalues --- 0.29426 0.29775 0.30278 0.31343 0.32881 Eigenvalues --- 0.33011 0.34073 0.34110 0.34161 0.34242 Eigenvalues --- 0.34262 0.34282 0.34327 0.34390 0.34470 Eigenvalues --- 0.34585 0.36498 0.36522 0.38970 0.40670 Eigenvalues --- 0.41625 0.42520 0.42874 0.44237 0.44958 Eigenvalues --- 0.45256 0.47828 0.47966 0.48134 0.48604 Eigenvalues --- 0.51228 0.52046 0.53010 0.56251 0.76824 Eigenvalues --- 0.90052 0.91838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.21957668D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.67376 0.00000 -1.32624 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07992297 RMS(Int)= 0.03864300 Iteration 2 RMS(Cart)= 0.02344905 RMS(Int)= 0.01381367 Iteration 3 RMS(Cart)= 0.01299946 RMS(Int)= 0.00078174 Iteration 4 RMS(Cart)= 0.00073396 RMS(Int)= 0.00033350 Iteration 5 RMS(Cart)= 0.00000146 RMS(Int)= 0.00033349 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01981 0.00010 -0.00177 0.00107 -0.00071 3.01910 R2 3.06192 -0.00038 -0.00687 -0.00247 -0.00933 3.05259 R3 3.06955 -0.00005 0.00194 -0.00001 0.00193 3.07148 R4 2.78480 -0.00035 -0.00071 -0.00019 -0.00091 2.78390 R5 2.72303 -0.00019 0.00140 -0.00077 0.00063 2.72366 R6 2.87926 -0.00010 0.00200 -0.00024 0.00176 2.88101 R7 2.07022 0.00004 -0.00127 0.00003 -0.00124 2.06898 R8 2.07082 0.00001 0.00105 0.00008 0.00112 2.07194 R9 2.71142 0.00039 -0.00320 0.00216 -0.00107 2.71035 R10 2.90854 -0.00026 -0.00152 -0.00167 -0.00309 2.90545 R11 2.06751 -0.00003 -0.00038 -0.00003 -0.00041 2.06710 R12 2.67355 -0.00008 0.00163 -0.00039 0.00111 2.67466 R13 2.79437 -0.00023 0.00223 -0.00071 0.00153 2.79590 R14 2.90355 0.00000 0.00272 0.00037 0.00304 2.90659 R15 2.06468 -0.00002 0.00006 0.00020 0.00025 2.06494 R16 2.61108 0.00043 -0.00177 0.00137 -0.00035 2.61073 R17 2.63348 -0.00047 0.00100 -0.00161 -0.00054 2.63294 R18 2.56014 -0.00017 0.00169 -0.00051 0.00117 2.56130 R19 2.04565 -0.00001 -0.00001 -0.00019 -0.00020 2.04546 R20 2.76059 0.00012 -0.00071 0.00067 -0.00010 2.76049 R21 2.83812 0.00001 -0.00026 0.00003 -0.00024 2.83789 R22 2.31009 0.00010 -0.00020 0.00022 0.00002 2.31011 R23 2.66579 -0.00058 0.00390 -0.00204 0.00181 2.66760 R24 2.60988 0.00037 -0.00306 0.00116 -0.00189 2.60799 R25 1.91597 0.00002 -0.00008 0.00004 -0.00004 1.91593 R26 2.31308 -0.00009 0.00086 0.00008 0.00094 2.31402 R27 2.07170 -0.00001 -0.00003 -0.00014 -0.00018 2.07152 R28 2.06776 -0.00006 0.00011 -0.00023 -0.00013 2.06764 R29 2.07119 0.00005 0.00022 0.00024 0.00046 2.07165 R30 2.89731 0.00005 0.00013 -0.00025 -0.00002 2.89729 R31 2.07186 -0.00003 -0.00001 -0.00007 -0.00009 2.07178 R32 2.06478 0.00006 -0.00052 -0.00007 -0.00059 2.06419 R33 2.68558 0.00020 -0.00001 0.00099 0.00097 2.68656 R34 2.08006 -0.00003 0.00087 -0.00011 0.00077 2.08083 R35 1.83343 -0.00000 -0.00017 -0.00005 -0.00022 1.83321 R36 1.83585 -0.00003 -0.00014 -0.00004 -0.00018 1.83567 R37 1.83638 -0.00014 -0.00008 -0.00043 -0.00051 1.83587 A1 1.76516 -0.00048 -0.02905 -0.00422 -0.03313 1.73203 A2 1.82658 0.00080 0.01204 0.01052 0.02256 1.84914 A3 2.00954 -0.00020 0.00235 -0.00295 -0.00045 2.00909 A4 1.78797 -0.00016 0.00222 -0.00371 -0.00130 1.78667 A5 2.03741 0.00061 0.01916 0.00701 0.02615 2.06357 A6 2.00441 -0.00052 -0.00885 -0.00600 -0.01490 1.98952 A7 2.12895 -0.00011 0.00339 -0.00107 0.00232 2.13127 A8 1.88194 -0.00030 0.00307 -0.00214 0.00093 1.88286 A9 1.91235 0.00016 -0.00404 0.00204 -0.00202 1.91033 A10 1.90416 0.00003 0.00286 -0.00121 0.00165 1.90581 A11 1.93901 -0.00014 0.00608 -0.00189 0.00419 1.94320 A12 1.92437 0.00024 -0.00548 0.00241 -0.00307 1.92130 A13 1.90169 0.00001 -0.00246 0.00078 -0.00167 1.90002 A14 1.93029 -0.00019 0.00797 -0.00185 0.00626 1.93654 A15 1.96061 0.00028 -0.00892 0.00320 -0.00543 1.95518 A16 1.91368 -0.00008 0.00252 -0.00088 0.00153 1.91521 A17 1.85384 -0.00002 -0.00128 -0.00014 -0.00187 1.85197 A18 1.87921 0.00007 -0.00524 -0.00012 -0.00523 1.87398 A19 1.92384 -0.00006 0.00499 -0.00032 0.00470 1.92854 A20 1.94059 -0.00008 0.00454 -0.00074 0.00232 1.94291 A21 1.90064 0.00009 -0.00052 -0.00018 -0.00043 1.90021 A22 1.85454 0.00004 0.00420 -0.00039 0.00307 1.85762 A23 1.92418 -0.00000 -0.00774 0.00013 -0.00741 1.91678 A24 1.98751 -0.00015 0.00159 -0.00054 0.00131 1.98882 A25 1.85530 0.00011 -0.00237 0.00204 -0.00049 1.85481 A26 1.94193 -0.00009 0.00432 -0.00106 0.00341 1.94534 A27 2.13342 0.00034 0.00061 0.00207 0.00162 2.13505 A28 2.01929 -0.00036 -0.00137 -0.00130 -0.00369 2.01560 A29 2.12859 0.00004 -0.00172 0.00061 -0.00206 2.12653 A30 2.15544 -0.00024 0.00246 -0.00152 0.00091 2.15634 A31 1.99663 -0.00018 0.00481 -0.00173 0.00309 1.99972 A32 2.13076 0.00041 -0.00736 0.00337 -0.00398 2.12678 A33 2.07121 0.00015 -0.00223 0.00100 -0.00140 2.06981 A34 2.15148 -0.00001 -0.00007 0.00008 0.00005 2.15153 A35 2.06048 -0.00014 0.00241 -0.00109 0.00136 2.06183 A36 2.19822 -0.00014 0.00317 -0.00114 0.00210 2.20031 A37 1.98615 0.00000 0.00002 0.00017 -0.00001 1.98615 A38 2.09879 0.00014 -0.00322 0.00101 -0.00213 2.09666 A39 2.23899 -0.00001 -0.00118 -0.00032 -0.00365 2.23535 A40 2.02627 0.00022 -0.00451 0.00238 -0.00415 2.02213 A41 2.01569 -0.00020 0.00191 -0.00127 -0.00143 2.01426 A42 1.98415 0.00006 -0.00002 0.00079 0.00079 1.98494 A43 2.14200 0.00001 -0.00212 0.00015 -0.00199 2.14001 A44 2.15699 -0.00007 0.00216 -0.00093 0.00122 2.15821 A45 1.93496 -0.00002 -0.00187 -0.00069 -0.00256 1.93240 A46 1.93499 -0.00005 0.00218 -0.00010 0.00208 1.93707 A47 1.93793 0.00003 -0.00048 0.00052 0.00004 1.93797 A48 1.89828 0.00005 0.00114 0.00068 0.00183 1.90011 A49 1.85975 -0.00004 -0.00005 -0.00046 -0.00051 1.85924 A50 1.89573 0.00003 -0.00098 0.00006 -0.00092 1.89481 A51 1.78778 -0.00002 0.00842 -0.00089 0.00683 1.79461 A52 1.91928 0.00000 0.00244 0.00008 0.00259 1.92187 A53 1.95527 -0.00004 -0.00338 -0.00062 -0.00368 1.95159 A54 1.92965 0.00003 -0.00062 0.00096 0.00051 1.93016 A55 1.98473 0.00001 -0.00169 0.00019 -0.00130 1.98343 A56 1.88611 -0.00000 -0.00445 0.00025 -0.00432 1.88179 A57 1.77989 0.00008 0.00019 0.00028 0.00013 1.78002 A58 1.86030 -0.00010 0.00391 -0.00164 0.00228 1.86258 A59 1.95381 -0.00001 -0.00220 0.00042 -0.00160 1.95221 A60 1.96638 -0.00001 0.00416 -0.00087 0.00333 1.96970 A61 1.95894 -0.00000 -0.00462 0.00181 -0.00268 1.95627 A62 1.93692 0.00004 -0.00092 -0.00015 -0.00113 1.93579 A63 1.88673 -0.00004 -0.00075 -0.00096 -0.00171 1.88502 A64 1.93220 0.00022 0.02658 0.00288 0.02946 1.96167 A65 1.91469 -0.00068 0.01316 -0.00897 0.00419 1.91888 D1 1.00068 0.00012 -0.06770 0.01165 -0.05632 0.94436 D2 -0.85232 0.00022 -0.06404 0.01406 -0.04977 -0.90209 D3 -3.06966 0.00040 -0.06358 0.01560 -0.04792 -3.11758 D4 2.74196 0.00008 0.46333 0.03416 0.49729 -3.04393 D5 -1.65787 0.00074 0.46811 0.04305 0.51116 -1.14671 D6 0.54760 0.00034 0.47072 0.03690 0.50781 1.05541 D7 -1.96352 0.00007 0.13104 0.05239 0.18342 -1.78010 D8 2.48363 0.00041 0.15788 0.05501 0.21289 2.69652 D9 0.25698 0.00008 0.13746 0.05269 0.19015 0.44713 D10 -2.96391 0.00034 -0.08159 0.02571 -0.05587 -3.01978 D11 -0.85140 0.00008 -0.07472 0.02331 -0.05141 -0.90281 D12 1.22919 0.00021 -0.07841 0.02475 -0.05366 1.17553 D13 1.01161 -0.00003 -0.03066 0.01330 -0.01717 0.99444 D14 3.07959 -0.00000 -0.03268 0.01396 -0.01888 3.06071 D15 -1.05811 0.00006 -0.03062 0.01513 -0.01551 -1.07362 D16 -1.08416 0.00005 -0.03124 0.01328 -0.01778 -1.10194 D17 0.98382 0.00008 -0.03326 0.01394 -0.01949 0.96433 D18 3.12930 0.00014 -0.03120 0.01511 -0.01612 3.11318 D19 3.08886 -0.00003 -0.02849 0.01193 -0.01637 3.07249 D20 -1.12634 -0.00001 -0.03051 0.01259 -0.01809 -1.14442 D21 1.01914 0.00006 -0.02845 0.01376 -0.01472 1.00442 D22 1.96340 0.00024 -0.06257 0.00560 -0.05703 1.90637 D23 -0.16848 0.00002 -0.05557 0.00288 -0.05287 -0.22135 D24 -2.22922 0.00007 -0.05809 0.00338 -0.05477 -2.28399 D25 -1.63321 0.00007 0.01690 0.00051 0.01732 -1.61589 D26 2.58508 0.00008 0.01060 0.00201 0.01262 2.59770 D27 0.46422 0.00010 0.01049 0.00302 0.01348 0.47769 D28 0.47928 -0.00002 0.02063 0.00002 0.02061 0.49989 D29 -1.58562 -0.00001 0.01434 0.00152 0.01591 -1.56970 D30 2.57670 0.00002 0.01422 0.00253 0.01677 2.59347 D31 2.51022 0.00002 0.01627 -0.00036 0.01578 2.52600 D32 0.44533 0.00003 0.00998 0.00114 0.01108 0.45640 D33 -1.67554 0.00005 0.00986 0.00215 0.01193 -1.66360 D34 -2.36674 0.00007 0.06292 -0.00346 0.05949 -2.30725 D35 -0.21898 -0.00002 0.06704 -0.00444 0.06266 -0.15632 D36 1.88726 -0.00011 0.07047 -0.00588 0.06447 1.95174 D37 0.36648 -0.00021 0.03435 -0.03169 0.00238 0.36886 D38 -2.83971 0.00001 -0.04037 -0.00796 -0.04864 -2.88835 D39 -1.69944 -0.00023 0.02841 -0.03073 -0.00203 -1.70147 D40 1.37755 -0.00001 -0.04630 -0.00700 -0.05305 1.32450 D41 2.43934 -0.00011 0.02363 -0.03050 -0.00683 2.43251 D42 -0.76685 0.00011 -0.05109 -0.00678 -0.05785 -0.82471 D43 0.51235 -0.00001 -0.05031 0.00407 -0.04627 0.46608 D44 -1.53952 -0.00004 -0.05505 0.00340 -0.05163 -1.59115 D45 2.64589 -0.00002 -0.04887 0.00343 -0.04552 2.60037 D46 2.60449 0.00005 -0.04718 0.00326 -0.04394 2.56055 D47 0.55262 0.00001 -0.05192 0.00258 -0.04929 0.50333 D48 -1.54516 0.00003 -0.04574 0.00262 -0.04319 -1.58834 D49 -1.58241 0.00002 -0.04595 0.00475 -0.04112 -1.62353 D50 2.64891 -0.00001 -0.05069 0.00407 -0.04648 2.60243 D51 0.55113 0.00001 -0.04451 0.00411 -0.04037 0.51076 D52 3.09465 0.00017 -0.05529 0.01775 -0.03760 3.05704 D53 -0.07522 0.00022 -0.05979 0.02269 -0.03716 -0.11238 D54 0.02167 -0.00005 0.02412 -0.00739 0.01667 0.03834 D55 3.13499 -0.00000 0.01961 -0.00244 0.01712 -3.13108 D56 -3.12936 -0.00017 0.02153 -0.01245 0.00894 -3.12042 D57 0.00316 -0.00004 0.02325 -0.01146 0.01165 0.01480 D58 -0.05217 0.00006 -0.05288 0.01126 -0.04166 -0.09383 D59 3.08034 0.00019 -0.05116 0.01225 -0.03895 3.04140 D60 -0.00006 0.00012 -0.01377 0.00372 -0.01005 -0.01011 D61 3.13500 0.00007 0.00000 0.00237 0.00234 3.13735 D62 -3.11126 0.00007 -0.00909 -0.00151 -0.01065 -3.12191 D63 0.02380 0.00003 0.00468 -0.00286 0.00175 0.02555 D64 -3.13704 0.00012 0.02293 0.00162 0.02450 -3.11254 D65 0.01223 -0.00018 0.03398 -0.00464 0.02933 0.04156 D66 0.01074 0.00016 0.00991 0.00290 0.01275 0.02349 D67 -3.12318 -0.00013 0.02095 -0.00336 0.01758 -3.10559 D68 2.13366 0.00009 0.00888 0.01504 0.02391 2.15757 D69 0.02337 0.00007 0.00723 0.01472 0.02193 0.04530 D70 -2.08569 0.00005 0.00732 0.01435 0.02166 -2.06403 D71 -1.01442 0.00005 0.02253 0.01371 0.03625 -0.97818 D72 -3.12472 0.00003 0.02088 0.01338 0.03427 -3.09045 D73 1.04941 0.00000 0.02097 0.01302 0.03400 1.08341 D74 -0.05184 0.00022 -0.07429 0.01057 -0.06361 -0.11545 D75 -3.11788 0.00002 0.03483 -0.00287 0.03173 -3.08615 D76 3.09695 -0.00006 -0.06394 0.00471 -0.05911 3.03784 D77 0.03091 -0.00025 0.04518 -0.00872 0.03622 0.06713 D78 0.07100 -0.00015 0.08306 -0.01370 0.06928 0.14027 D79 -3.06143 -0.00029 0.08135 -0.01471 0.06656 -2.99488 D80 3.13742 0.00006 -0.02550 -0.00020 -0.02579 3.11163 D81 0.00499 -0.00008 -0.02721 -0.00121 -0.02851 -0.02352 D82 -0.58851 -0.00001 0.01669 -0.00254 0.01439 -0.57412 D83 1.39912 -0.00009 0.02307 -0.00465 0.01850 1.41762 D84 -2.68234 -0.00005 0.02142 -0.00407 0.01748 -2.66486 D85 1.45595 -0.00000 0.02372 -0.00250 0.02129 1.47724 D86 -2.83960 -0.00007 0.03009 -0.00461 0.02540 -2.81420 D87 -0.63788 -0.00003 0.02845 -0.00403 0.02438 -0.61350 D88 -2.70190 0.00003 0.01624 -0.00131 0.01511 -2.68679 D89 -0.71427 -0.00004 0.02261 -0.00342 0.01923 -0.69504 D90 1.48745 0.00000 0.02096 -0.00284 0.01821 1.50566 D91 3.00046 0.00003 -0.03418 -0.00430 -0.03865 2.96181 D92 1.06236 -0.00000 -0.03858 -0.00329 -0.04170 1.02065 D93 -1.15116 -0.00002 -0.03492 -0.00492 -0.03983 -1.19098 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.931236 0.001800 NO RMS Displacement 0.100889 0.001200 NO Predicted change in Energy=-2.186236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.203945 -0.049383 -0.070793 2 8 0 0.193311 0.052754 1.523545 3 6 0 1.408480 0.136751 2.294035 4 6 0 1.034737 0.044182 3.769179 5 8 0 0.309463 -1.163225 4.039800 6 6 0 1.089969 -2.075309 4.789592 7 7 0 1.002232 -3.411078 4.159500 8 6 0 0.636591 -3.582154 2.838254 9 6 0 0.639406 -4.782988 2.209720 10 6 0 1.062221 -5.963370 2.959272 11 8 0 1.144170 -7.102147 2.522382 12 7 0 1.376930 -5.698113 4.309567 13 6 0 1.450300 -4.473485 4.941664 14 8 0 1.874324 -4.321846 6.080380 15 1 0 1.722156 -6.486015 4.846183 16 6 0 0.235621 -4.962663 0.774481 17 1 0 1.040974 -5.436716 0.201476 18 1 0 -0.008553 -4.001212 0.312802 19 1 0 -0.636454 -5.621639 0.690548 20 1 0 0.316344 -2.676761 2.338942 21 6 0 2.514608 -1.497027 4.831453 22 6 0 2.275045 0.009437 4.677109 23 8 0 1.906021 0.637806 5.897808 24 1 0 2.615240 0.482688 6.541259 25 1 0 3.134777 0.520302 4.216288 26 1 0 3.102698 -1.882100 3.990128 27 1 0 3.034848 -1.765633 5.753609 28 1 0 0.672306 -2.182354 5.793651 29 1 0 0.385835 0.882404 4.039081 30 1 0 2.082240 -0.675354 2.002063 31 1 0 1.899458 1.095527 2.089500 32 8 0 1.176590 -1.327642 -0.242271 33 1 0 1.387388 -1.510111 -1.172796 34 8 0 1.140675 1.173056 -0.590373 35 1 0 0.585423 1.901247 -0.914793 36 8 0 -1.125777 -0.095649 -0.703205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597642 0.000000 3 C 2.660444 1.441300 0.000000 4 C 3.929931 2.398112 1.524567 0.000000 5 O 4.260135 2.797076 2.438334 1.434256 0.000000 6 C 5.339734 3.999964 3.349995 2.352985 1.415371 7 N 5.462017 4.427273 4.028906 3.477388 2.355228 8 C 4.596761 3.890696 3.836958 3.765031 2.720651 9 C 5.272322 4.904512 4.980203 5.088199 4.069489 10 C 6.700237 6.245804 6.146049 6.061963 4.977508 11 O 7.572983 7.286592 7.247321 7.255102 6.186283 12 N 7.243728 6.498873 6.173250 5.777809 4.666634 13 C 6.800794 5.809509 5.316575 4.685801 3.615617 14 O 7.673398 6.536642 5.867922 5.010865 4.073039 15 H 8.240865 7.492182 7.104427 6.654018 5.565793 16 C 4.985560 5.071222 5.448731 5.888574 5.010338 17 H 5.458763 5.709700 5.964679 6.539785 5.790558 18 H 3.976085 4.235716 4.801667 5.422196 4.695298 19 H 5.686470 5.794923 6.317593 6.661259 5.655944 20 H 3.566871 2.851361 3.018382 3.156770 2.276786 21 C 5.609532 4.328106 3.214225 2.386163 2.366601 22 C 5.180298 3.778949 2.538934 1.537500 2.375881 23 O 6.244476 4.733903 3.672299 2.375413 3.040543 24 H 7.058092 5.588205 4.428866 3.220978 3.779276 25 H 5.224307 4.015182 2.611947 2.199265 3.293601 26 H 5.315327 4.276942 3.134146 2.834757 2.884685 27 H 6.699491 5.410574 4.269988 3.348707 3.275326 28 H 6.257845 4.843444 4.262337 3.031057 2.060649 29 H 4.218101 2.655806 2.155687 1.093863 2.047054 30 H 2.866455 2.080186 1.094858 2.176624 2.744654 31 H 2.975307 2.078128 1.096424 2.162034 3.381377 32 O 1.615360 2.447537 2.937868 4.241905 4.372079 33 H 2.179145 3.337457 3.838166 5.192620 5.334173 34 O 1.625357 2.573174 3.076598 4.504584 5.252392 35 H 2.159356 3.084829 3.753325 5.058672 5.832249 36 O 1.473176 2.592379 3.931910 4.968862 5.069095 6 7 8 9 10 6 C 0.000000 7 N 1.479524 0.000000 8 C 2.506761 1.381539 0.000000 9 C 3.766998 2.411519 1.355384 0.000000 10 C 4.297425 2.821054 2.421982 1.460789 0.000000 11 O 5.514733 4.040334 3.570401 2.393960 1.222457 12 N 3.665716 2.322380 2.681445 2.406399 1.411631 13 C 2.429858 1.393289 2.425062 2.866507 2.510028 14 O 2.707079 2.297787 3.548310 4.088971 3.618761 15 H 4.456140 3.231882 3.693594 3.320179 2.066182 16 C 5.018749 3.801771 2.515103 1.501745 2.541259 17 H 5.687905 4.446421 3.248927 2.149804 2.807713 18 H 4.995748 4.020824 2.640025 2.151585 3.464162 19 H 5.688510 4.427809 3.223784 2.153842 2.854712 20 H 2.639304 2.079446 1.082408 2.134774 3.426798 21 C 1.538103 2.530295 3.442026 4.602978 5.055958 22 C 2.400672 3.686176 4.354933 5.632998 6.332167 23 O 3.042216 4.498001 5.364735 6.677673 7.274787 24 H 3.455161 4.841073 5.843820 7.098837 7.536191 25 H 3.353672 4.472887 4.997005 6.195004 6.921964 26 H 2.174294 2.603539 3.209156 4.201525 4.677925 27 H 2.192666 3.062711 4.189353 5.234665 5.414848 28 H 1.092719 2.071005 3.270333 4.428198 4.741500 29 H 3.131635 4.339174 4.630026 5.958819 6.963341 30 H 3.273346 3.647620 3.352403 4.358618 5.469900 31 H 4.242638 5.039782 4.902670 6.013246 7.161390 32 O 5.087844 4.873057 3.855394 4.270859 5.634974 33 H 5.996497 5.674099 4.576635 4.765775 6.083686 34 O 6.284781 6.602632 5.884013 6.600474 7.970867 35 H 6.971913 7.358191 6.644973 7.378651 8.779972 36 O 6.244950 6.258305 5.272911 5.794148 7.254738 11 12 13 14 15 11 O 0.000000 12 N 2.284627 0.000000 13 C 3.585597 1.380088 0.000000 14 O 4.574117 2.297235 1.224527 0.000000 15 H 2.472598 1.013867 2.033052 2.496001 0.000000 16 C 2.908267 3.786861 4.368084 5.590041 4.594470 17 H 2.858482 4.130086 4.854353 6.041433 4.810233 18 H 3.978293 4.557759 4.876234 6.075606 5.451710 19 H 2.952650 4.142085 4.872862 6.086358 4.855872 20 H 4.505884 3.759891 3.359797 4.374010 4.772105 21 C 6.215085 4.383583 3.162942 3.154265 5.051554 22 C 7.516406 5.789458 4.565828 4.570532 6.521133 23 O 8.478254 6.553344 5.219884 4.963113 7.203370 24 H 8.708912 6.687014 5.336613 4.883126 7.227289 25 H 8.058137 6.462771 5.319919 5.339474 7.175008 26 H 5.765328 4.200270 3.217315 3.439537 4.882085 27 H 6.518732 4.505368 3.240757 2.826273 4.982829 28 H 5.926906 3.880665 2.565236 2.470726 4.530052 29 H 8.162629 6.660228 5.534735 5.785043 7.531983 30 H 6.515703 5.572266 4.844213 5.474742 6.479388 31 H 8.243769 7.166260 6.272996 6.728721 8.069109 32 O 6.402286 6.313508 6.069961 7.030505 7.266280 33 H 6.707039 6.898970 6.795010 7.794326 7.816636 34 O 8.841281 8.442642 7.910925 8.673589 9.410401 35 H 9.653366 9.255847 8.699615 9.450958 10.238514 36 O 8.040404 7.923322 7.593824 8.536883 8.929905 16 17 18 19 20 16 C 0.000000 17 H 1.096200 0.000000 18 H 1.094145 1.781732 0.000000 19 H 1.096270 1.757029 1.778407 0.000000 20 H 2.771173 3.565277 2.442329 3.506755 0.000000 21 C 5.802020 6.255352 5.749390 6.639932 3.526577 22 C 6.641651 7.156451 6.351953 7.488558 4.064381 23 O 7.771999 8.372354 7.508553 8.529969 5.116537 24 H 8.280710 8.815356 8.110692 9.059091 5.738162 25 H 7.093239 7.482565 6.749949 8.023494 4.657167 26 H 5.296261 5.589265 5.262437 6.233188 3.334917 27 H 6.545868 6.948277 6.622876 7.347232 4.458740 28 H 5.754379 6.480679 5.814767 6.291517 3.508014 29 H 6.696640 7.422108 6.155518 7.386496 3.944991 30 H 4.826798 5.195856 4.276255 5.794575 2.690261 31 H 6.418668 6.853600 5.724851 7.314932 4.098613 32 O 3.890062 4.135189 2.976684 4.753492 3.036907 33 H 4.127780 4.174548 3.218888 4.946983 3.852338 34 O 6.350511 6.657781 5.376756 7.139105 4.907290 35 H 7.077376 7.436348 6.057955 7.788704 5.622930 36 O 5.265433 5.834402 4.187348 5.720013 4.242229 21 22 23 24 25 21 C 0.000000 22 C 1.533182 0.000000 23 O 2.462723 1.421665 0.000000 24 H 2.617792 1.953140 0.970094 0.000000 25 H 2.198330 1.101126 2.085943 2.382609 0.000000 26 H 1.096339 2.175975 3.379528 3.512564 2.413237 27 H 1.092324 2.210663 2.659241 2.418969 2.756600 28 H 2.188510 2.935879 3.079968 3.381769 3.981983 29 H 3.289563 2.176756 2.413640 3.375043 2.778346 30 H 2.977840 2.768028 4.114883 4.714811 2.727676 31 H 3.823356 2.831320 3.835721 4.550392 2.525891 32 O 5.249920 5.214852 6.488114 7.166818 5.208468 33 H 6.109157 6.108874 7.407831 8.061359 6.018153 34 O 6.197841 5.512456 6.555054 7.315130 5.244666 35 H 6.949055 6.140288 7.053495 7.856537 5.893574 36 O 6.771167 6.365878 7.300899 8.173857 6.537058 26 27 28 29 30 26 H 0.000000 27 H 1.768625 0.000000 28 H 3.041324 2.399346 0.000000 29 H 3.876368 4.119342 3.543067 0.000000 30 H 2.539680 4.021227 4.316839 3.074710 0.000000 31 H 3.731815 4.785504 5.096189 2.477366 1.782435 32 O 4.683003 6.292499 6.116959 4.882578 2.506535 33 H 5.453114 7.124220 7.035242 5.821589 3.355499 34 O 5.845041 7.243611 7.227303 4.699586 3.320224 35 H 6.686452 7.994579 7.854080 5.061496 4.169818 36 O 6.564967 7.860668 7.056669 5.072557 4.236261 31 32 33 34 35 31 H 0.000000 32 O 3.439687 0.000000 33 H 4.206441 0.971395 0.000000 34 O 2.786303 2.525066 2.756713 0.000000 35 H 3.376633 3.350744 3.513840 0.971502 0.000000 36 O 4.286041 2.651634 2.921852 2.599837 2.638288 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.326737 -1.164757 -0.090946 2 8 0 2.511223 0.131900 -0.544902 3 6 0 1.991477 1.082003 0.406158 4 6 0 1.130233 2.083286 -0.355416 5 8 0 0.084052 1.416820 -1.075428 6 6 0 -1.181671 1.668017 -0.493947 7 7 0 -1.904405 0.385303 -0.348029 8 6 0 -1.251861 -0.832245 -0.327776 9 6 0 -1.876832 -2.013375 -0.101036 10 6 0 -3.316155 -2.006120 0.148359 11 8 0 -4.008691 -2.982667 0.395649 12 7 0 -3.901858 -0.724297 0.067204 13 6 0 -3.269097 0.492278 -0.088362 14 8 0 -3.841803 1.571127 -0.001417 15 1 0 -4.891037 -0.675552 0.284171 16 6 0 -1.162129 -3.334056 -0.085632 17 1 0 -1.326842 -3.853068 0.865762 18 1 0 -0.086444 -3.199238 -0.233551 19 1 0 -1.542276 -3.996443 -0.872105 20 1 0 -0.191058 -0.777968 -0.536007 21 6 0 -0.913271 2.388536 0.838185 22 6 0 0.432864 3.078057 0.586929 23 8 0 0.302735 4.298514 -0.130485 24 1 0 -0.276521 4.885993 0.379823 25 1 0 1.001325 3.228109 1.517958 26 1 0 -0.826513 1.658081 1.651122 27 1 0 -1.718623 3.080367 1.094994 28 1 0 -1.783208 2.283527 -1.167248 29 1 0 1.743391 2.615509 -1.088432 30 1 0 1.408948 0.553860 1.168024 31 1 0 2.827090 1.598162 0.893472 32 8 0 2.258256 -1.793780 0.944461 33 1 0 2.608215 -2.570568 1.411084 34 8 0 4.499076 -0.630717 0.900117 35 1 0 5.346230 -0.601061 0.425495 36 8 0 3.813746 -2.014157 -1.191668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3528425 0.2047011 0.1375840 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2013.4417620780 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999969 0.000497 -0.000979 -0.007779 Ang= 0.90 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83991545 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001760768 0.000045231 0.000123499 2 8 -0.002081029 0.000669962 0.001947095 3 6 -0.000523176 0.000959378 -0.000258032 4 6 0.000299565 0.000253702 0.000015098 5 8 0.000478794 -0.000563794 0.000001955 6 6 -0.002176003 0.000843218 -0.000091612 7 7 0.003051445 -0.000216506 0.000153766 8 6 -0.001671376 -0.000963063 -0.001658991 9 6 0.000957252 0.000508238 0.000558487 10 6 -0.001867428 -0.000437291 0.001324311 11 8 0.000186229 0.000137658 -0.000317042 12 7 0.002078481 -0.000821498 -0.001839582 13 6 -0.000309387 0.001502629 0.000549758 14 8 -0.000755714 -0.000274559 0.000139562 15 1 -0.000458111 -0.000040037 0.000491996 16 6 -0.000254097 0.000231165 -0.000162475 17 1 -0.000078565 -0.000011305 -0.000026299 18 1 0.000280958 -0.000220910 -0.000014527 19 1 0.000027286 -0.000131074 0.000027661 20 1 0.000044484 0.000309131 0.000596849 21 6 0.000229622 -0.000551795 0.000151901 22 6 0.000017326 0.000391694 -0.000000296 23 8 -0.000259175 -0.000634272 -0.000253602 24 1 0.000107438 0.000220713 0.000061399 25 1 -0.000057280 0.000026640 0.000255827 26 1 -0.000274714 0.000018383 -0.000037489 27 1 0.000174045 -0.000055727 0.000121514 28 1 0.000423932 0.000072967 -0.000005926 29 1 0.000117925 0.000049313 -0.000055034 30 1 -0.000255482 -0.000131126 -0.000103097 31 1 -0.000153090 -0.000072480 0.000009257 32 8 0.002644350 0.000770677 -0.002916336 33 1 -0.000460743 -0.000582269 -0.000285077 34 8 0.002844327 -0.001224425 0.000520885 35 1 -0.000715775 -0.000531502 -0.000873857 36 8 0.000148453 0.000452935 0.001848454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051445 RMS 0.000904614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004859056 RMS 0.000735113 Search for a local minimum. Step number 18 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= 3.83D-04 DEPred=-2.19D-04 R=-1.75D+00 Trust test=-1.75D+00 RLast= 9.99D-01 DXMaxT set to 7.13D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00200 0.00389 0.00496 0.00720 Eigenvalues --- 0.00860 0.01004 0.01343 0.01397 0.01450 Eigenvalues --- 0.01493 0.01586 0.01737 0.01923 0.02143 Eigenvalues --- 0.02428 0.03138 0.03215 0.03703 0.04119 Eigenvalues --- 0.04468 0.05176 0.05305 0.05456 0.05552 Eigenvalues --- 0.05861 0.06025 0.06101 0.06381 0.06917 Eigenvalues --- 0.07219 0.07241 0.07394 0.07627 0.08252 Eigenvalues --- 0.09067 0.11306 0.11814 0.12799 0.13577 Eigenvalues --- 0.13691 0.15007 0.15722 0.15972 0.15997 Eigenvalues --- 0.16004 0.16030 0.16051 0.16117 0.16491 Eigenvalues --- 0.17078 0.17349 0.18548 0.21065 0.21975 Eigenvalues --- 0.22576 0.23041 0.23499 0.24202 0.24620 Eigenvalues --- 0.24991 0.25063 0.25284 0.25724 0.26849 Eigenvalues --- 0.29458 0.29772 0.30271 0.31303 0.32880 Eigenvalues --- 0.33004 0.34073 0.34109 0.34161 0.34242 Eigenvalues --- 0.34261 0.34282 0.34326 0.34389 0.34469 Eigenvalues --- 0.34585 0.36493 0.36533 0.38973 0.40671 Eigenvalues --- 0.41611 0.42519 0.42875 0.44213 0.44959 Eigenvalues --- 0.45247 0.47805 0.47938 0.48161 0.48816 Eigenvalues --- 0.51228 0.52099 0.53020 0.56225 0.76833 Eigenvalues --- 0.90052 0.91839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.10072894D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41821 0.58179 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07240344 RMS(Int)= 0.01427944 Iteration 2 RMS(Cart)= 0.01387851 RMS(Int)= 0.00073946 Iteration 3 RMS(Cart)= 0.00076736 RMS(Int)= 0.00002446 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00002444 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01910 0.00166 0.00041 0.00117 0.00158 3.02069 R2 3.05259 0.00150 0.00543 0.00037 0.00580 3.05839 R3 3.07148 0.00002 -0.00112 -0.00094 -0.00207 3.06941 R4 2.78390 -0.00094 0.00053 -0.00022 0.00030 2.78420 R5 2.72366 -0.00068 -0.00037 -0.00050 -0.00086 2.72280 R6 2.88101 -0.00007 -0.00102 -0.00045 -0.00148 2.87954 R7 2.06898 -0.00003 0.00072 -0.00002 0.00070 2.06969 R8 2.07194 -0.00013 -0.00065 -0.00005 -0.00070 2.07124 R9 2.71035 0.00042 0.00062 0.00187 0.00249 2.71284 R10 2.90545 -0.00011 0.00180 -0.00068 0.00111 2.90656 R11 2.06710 -0.00005 0.00024 0.00001 0.00025 2.06735 R12 2.67466 -0.00024 -0.00065 0.00037 -0.00028 2.67439 R13 2.79590 0.00039 -0.00089 -0.00089 -0.00178 2.79411 R14 2.90659 -0.00006 -0.00177 -0.00028 -0.00204 2.90455 R15 2.06494 -0.00017 -0.00015 0.00025 0.00010 2.06504 R16 2.61073 0.00091 0.00020 0.00121 0.00143 2.61216 R17 2.63294 -0.00038 0.00032 -0.00101 -0.00068 2.63225 R18 2.56130 -0.00028 -0.00068 -0.00031 -0.00098 2.56032 R19 2.04546 -0.00003 0.00011 -0.00006 0.00006 2.04551 R20 2.76049 0.00018 0.00006 0.00060 0.00065 2.76114 R21 2.83789 0.00019 0.00014 0.00010 0.00023 2.83812 R22 2.31011 -0.00000 -0.00001 0.00017 0.00015 2.31026 R23 2.66760 -0.00058 -0.00105 -0.00169 -0.00277 2.66483 R24 2.60799 0.00093 0.00110 0.00091 0.00200 2.60999 R25 1.91593 0.00014 0.00002 0.00006 0.00009 1.91602 R26 2.31402 -0.00017 -0.00055 -0.00006 -0.00061 2.31341 R27 2.07152 -0.00004 0.00010 -0.00023 -0.00013 2.07139 R28 2.06764 -0.00025 0.00007 -0.00008 -0.00001 2.06762 R29 2.07165 0.00006 -0.00027 0.00016 -0.00011 2.07154 R30 2.89729 0.00011 0.00001 -0.00042 -0.00040 2.89689 R31 2.07178 -0.00012 0.00005 0.00000 0.00005 2.07183 R32 2.06419 0.00020 0.00034 0.00003 0.00037 2.06457 R33 2.68656 -0.00031 -0.00057 0.00111 0.00054 2.68710 R34 2.08083 -0.00014 -0.00045 -0.00017 -0.00061 2.08021 R35 1.83321 0.00008 0.00013 0.00003 0.00016 1.83337 R36 1.83567 0.00028 0.00010 -0.00016 -0.00005 1.83562 R37 1.83587 0.00030 0.00030 -0.00026 0.00004 1.83591 A1 1.73203 0.00485 0.01928 0.00713 0.02639 1.75841 A2 1.84914 0.00143 -0.01313 -0.00059 -0.01371 1.83543 A3 2.00909 -0.00346 0.00026 -0.00269 -0.00245 2.00664 A4 1.78667 -0.00486 0.00076 -0.00335 -0.00261 1.78406 A5 2.06357 0.00055 -0.01522 -0.00106 -0.01628 2.04728 A6 1.98952 0.00175 0.00867 0.00108 0.00973 1.99924 A7 2.13127 0.00068 -0.00135 0.00024 -0.00111 2.13016 A8 1.88286 -0.00043 -0.00054 -0.00093 -0.00147 1.88139 A9 1.91033 0.00013 0.00117 0.00186 0.00303 1.91336 A10 1.90581 -0.00003 -0.00096 -0.00091 -0.00187 1.90394 A11 1.94320 0.00003 -0.00244 -0.00134 -0.00378 1.93942 A12 1.92130 0.00026 0.00179 0.00085 0.00264 1.92394 A13 1.90002 0.00004 0.00097 0.00047 0.00145 1.90147 A14 1.93654 -0.00020 -0.00364 -0.00197 -0.00561 1.93094 A15 1.95518 0.00072 0.00316 0.00290 0.00608 1.96126 A16 1.91521 -0.00033 -0.00089 -0.00113 -0.00202 1.91319 A17 1.85197 -0.00028 0.00109 0.00056 0.00163 1.85360 A18 1.87398 0.00025 0.00304 0.00043 0.00348 1.87745 A19 1.92854 -0.00019 -0.00273 -0.00086 -0.00359 1.92495 A20 1.94291 0.00012 -0.00135 -0.00078 -0.00219 1.94073 A21 1.90021 0.00081 0.00025 0.00052 0.00077 1.90098 A22 1.85762 0.00009 -0.00179 -0.00038 -0.00219 1.85543 A23 1.91678 -0.00010 0.00431 0.00036 0.00467 1.92145 A24 1.98882 -0.00075 -0.00076 -0.00025 -0.00100 1.98783 A25 1.85481 0.00007 0.00029 0.00140 0.00168 1.85649 A26 1.94534 -0.00009 -0.00199 -0.00160 -0.00358 1.94176 A27 2.13505 0.00076 -0.00094 0.00244 0.00133 2.13637 A28 2.01560 -0.00072 0.00215 -0.00091 0.00106 2.01666 A29 2.12653 0.00001 0.00120 0.00064 0.00172 2.12825 A30 2.15634 -0.00032 -0.00053 -0.00109 -0.00158 2.15476 A31 1.99972 -0.00052 -0.00180 -0.00128 -0.00310 1.99662 A32 2.12678 0.00084 0.00232 0.00246 0.00476 2.13154 A33 2.06981 0.00034 0.00082 0.00073 0.00156 2.07137 A34 2.15153 0.00009 -0.00003 0.00049 0.00045 2.15198 A35 2.06183 -0.00042 -0.00079 -0.00121 -0.00201 2.05983 A36 2.20031 -0.00033 -0.00122 -0.00095 -0.00217 2.19815 A37 1.98615 0.00003 0.00000 0.00025 0.00022 1.98636 A38 2.09666 0.00030 0.00124 0.00076 0.00201 2.09866 A39 2.23535 -0.00007 0.00212 0.00042 0.00255 2.23789 A40 2.02213 0.00039 0.00241 0.00239 0.00485 2.02698 A41 2.01426 -0.00021 0.00083 -0.00070 0.00017 2.01443 A42 1.98494 0.00006 -0.00046 0.00063 0.00018 1.98512 A43 2.14001 0.00015 0.00116 0.00020 0.00135 2.14137 A44 2.15821 -0.00021 -0.00071 -0.00083 -0.00154 2.15667 A45 1.93240 0.00003 0.00149 -0.00009 0.00140 1.93380 A46 1.93707 0.00011 -0.00121 0.00037 -0.00084 1.93623 A47 1.93797 -0.00006 -0.00002 0.00022 0.00020 1.93817 A48 1.90011 -0.00014 -0.00106 -0.00009 -0.00116 1.89895 A49 1.85924 -0.00007 0.00030 -0.00019 0.00011 1.85935 A50 1.89481 0.00012 0.00053 -0.00025 0.00028 1.89509 A51 1.79461 -0.00012 -0.00397 -0.00132 -0.00531 1.78931 A52 1.92187 -0.00005 -0.00150 -0.00024 -0.00174 1.92012 A53 1.95159 0.00006 0.00214 -0.00003 0.00211 1.95370 A54 1.93016 0.00018 -0.00030 0.00103 0.00075 1.93091 A55 1.98343 -0.00009 0.00076 -0.00001 0.00074 1.98417 A56 1.88179 0.00001 0.00251 0.00052 0.00303 1.88482 A57 1.78002 0.00025 -0.00008 0.00111 0.00102 1.78104 A58 1.86258 -0.00018 -0.00133 -0.00103 -0.00236 1.86022 A59 1.95221 -0.00001 0.00093 0.00024 0.00117 1.95338 A60 1.96970 -0.00023 -0.00193 -0.00111 -0.00304 1.96666 A61 1.95627 0.00005 0.00156 0.00116 0.00272 1.95899 A62 1.93579 0.00012 0.00066 -0.00036 0.00030 1.93609 A63 1.88502 0.00018 0.00099 -0.00027 0.00072 1.88575 A64 1.96167 0.00021 -0.01714 -0.00014 -0.01728 1.94439 A65 1.91888 -0.00125 -0.00244 -0.00274 -0.00518 1.91370 D1 0.94436 -0.00118 0.03277 0.01322 0.04601 0.99037 D2 -0.90209 0.00200 0.02896 0.01451 0.04345 -0.85864 D3 -3.11758 0.00101 0.02788 0.01547 0.04334 -3.07424 D4 -3.04393 -0.00110 -0.28932 -0.01619 -0.30548 2.93378 D5 -1.14671 0.00060 -0.29739 -0.01559 -0.31301 -1.45972 D6 1.05541 -0.00075 -0.29544 -0.01764 -0.31309 0.74232 D7 -1.78010 0.00147 -0.10671 -0.03570 -0.14240 -1.92250 D8 2.69652 -0.00251 -0.12386 -0.04207 -0.16594 2.53058 D9 0.44713 -0.00069 -0.11063 -0.03890 -0.14952 0.29761 D10 -3.01978 0.00031 0.03251 0.02690 0.05941 -2.96037 D11 -0.90281 0.00016 0.02991 0.02581 0.05572 -0.84710 D12 1.17553 0.00028 0.03122 0.02694 0.05816 1.23369 D13 0.99444 0.00014 0.00999 0.01302 0.02302 1.01746 D14 3.06071 0.00013 0.01098 0.01431 0.02529 3.08600 D15 -1.07362 0.00016 0.00902 0.01441 0.02343 -1.05019 D16 -1.10194 0.00024 0.01034 0.01214 0.02249 -1.07945 D17 0.96433 0.00023 0.01134 0.01343 0.02476 0.98909 D18 3.11318 0.00026 0.00938 0.01353 0.02291 3.13608 D19 3.07249 -0.00001 0.00953 0.01185 0.02138 3.09387 D20 -1.14442 -0.00002 0.01052 0.01314 0.02366 -1.12077 D21 1.00442 0.00001 0.00856 0.01324 0.02180 1.02622 D22 1.90637 0.00073 0.03318 0.01530 0.04847 1.95484 D23 -0.22135 0.00014 0.03076 0.01255 0.04330 -0.17805 D24 -2.28399 0.00038 0.03186 0.01305 0.04491 -2.23908 D25 -1.61589 -0.00013 -0.01008 -0.00548 -0.01557 -1.63146 D26 2.59770 0.00008 -0.00734 -0.00433 -0.01168 2.58602 D27 0.47769 0.00007 -0.00784 -0.00336 -0.01121 0.46649 D28 0.49989 -0.00013 -0.01199 -0.00584 -0.01784 0.48206 D29 -1.56970 0.00008 -0.00926 -0.00469 -0.01395 -1.58365 D30 2.59347 0.00007 -0.00976 -0.00371 -0.01347 2.58000 D31 2.52600 -0.00009 -0.00918 -0.00546 -0.01465 2.51135 D32 0.45640 0.00013 -0.00644 -0.00431 -0.01075 0.44565 D33 -1.66360 0.00012 -0.00694 -0.00333 -0.01028 -1.67388 D34 -2.30725 0.00029 -0.03461 -0.01345 -0.04805 -2.35530 D35 -0.15632 -0.00008 -0.03646 -0.01368 -0.05013 -0.20645 D36 1.95174 -0.00019 -0.03751 -0.01562 -0.05313 1.89861 D37 0.36886 -0.00028 -0.00138 -0.02359 -0.02498 0.34387 D38 -2.88835 0.00024 0.02830 -0.00271 0.02559 -2.86277 D39 -1.70147 -0.00049 0.00118 -0.02331 -0.02213 -1.72360 D40 1.32450 0.00004 0.03087 -0.00243 0.02845 1.35295 D41 2.43251 0.00005 0.00398 -0.02214 -0.01816 2.41434 D42 -0.82471 0.00058 0.03366 -0.00125 0.03241 -0.79230 D43 0.46608 -0.00005 0.02692 0.00905 0.03597 0.50205 D44 -1.59115 -0.00017 0.03004 0.00867 0.03871 -1.55244 D45 2.60037 -0.00020 0.02649 0.00820 0.03469 2.63505 D46 2.56055 0.00058 0.02556 0.00928 0.03485 2.59540 D47 0.50333 0.00046 0.02868 0.00891 0.03759 0.54092 D48 -1.58834 0.00043 0.02513 0.00844 0.03356 -1.55478 D49 -1.62353 0.00007 0.02392 0.00975 0.03368 -1.58985 D50 2.60243 -0.00005 0.02704 0.00937 0.03641 2.63885 D51 0.51076 -0.00008 0.02349 0.00890 0.03239 0.54315 D52 3.05704 0.00039 0.02188 0.01587 0.03780 3.09484 D53 -0.11238 0.00038 0.02162 0.01970 0.04134 -0.07104 D54 0.03834 -0.00013 -0.00970 -0.00623 -0.01593 0.02242 D55 -3.13108 -0.00014 -0.00996 -0.00240 -0.01238 3.13972 D56 -3.12042 -0.00038 -0.00520 -0.00953 -0.01468 -3.13511 D57 0.01480 0.00002 -0.00678 -0.00939 -0.01613 -0.00133 D58 -0.09383 0.00021 0.02424 0.01137 0.03560 -0.05823 D59 3.04140 0.00060 0.02266 0.01152 0.03415 3.07555 D60 -0.01011 0.00023 0.00585 0.00255 0.00840 -0.00171 D61 3.13735 0.00008 -0.00136 0.00113 -0.00025 3.13710 D62 -3.12191 0.00026 0.00619 -0.00148 0.00472 -3.11718 D63 0.02555 0.00012 -0.00102 -0.00291 -0.00393 0.02162 D64 -3.11254 0.00002 -0.01425 0.00083 -0.01345 -3.12600 D65 0.04156 -0.00037 -0.01706 -0.00461 -0.02169 0.01987 D66 0.02349 0.00016 -0.00742 0.00219 -0.00525 0.01823 D67 -3.10559 -0.00023 -0.01023 -0.00325 -0.01350 -3.11909 D68 2.15757 0.00013 -0.01391 0.00855 -0.00536 2.15222 D69 0.04530 0.00021 -0.01276 0.00848 -0.00428 0.04103 D70 -2.06403 0.00003 -0.01260 0.00840 -0.00420 -2.06823 D71 -0.97818 -0.00001 -0.02109 0.00713 -0.01397 -0.99214 D72 -3.09045 0.00007 -0.01994 0.00706 -0.01288 -3.10333 D73 1.08341 -0.00012 -0.01978 0.00698 -0.01281 1.07060 D74 -0.11545 0.00054 0.03701 0.01185 0.04885 -0.06660 D75 -3.08615 -0.00019 -0.01846 -0.00372 -0.02222 -3.10837 D76 3.03784 0.00018 0.03439 0.00678 0.04116 3.07899 D77 0.06713 -0.00055 -0.02108 -0.00879 -0.02991 0.03722 D78 0.14027 -0.00043 -0.04030 -0.01504 -0.05534 0.08493 D79 -2.99488 -0.00083 -0.03872 -0.01520 -0.05389 -3.04877 D80 3.11163 0.00034 0.01501 0.00072 0.01568 3.12731 D81 -0.02352 -0.00006 0.01659 0.00057 0.01713 -0.00639 D82 -0.57412 0.00004 -0.00837 -0.00192 -0.01028 -0.58441 D83 1.41762 -0.00013 -0.01077 -0.00297 -0.01374 1.40389 D84 -2.66486 -0.00012 -0.01017 -0.00340 -0.01357 -2.67843 D85 1.47724 -0.00000 -0.01239 -0.00245 -0.01483 1.46241 D86 -2.81420 -0.00017 -0.01478 -0.00350 -0.01829 -2.83248 D87 -0.61350 -0.00016 -0.01419 -0.00393 -0.01812 -0.63162 D88 -2.68679 0.00009 -0.00879 -0.00102 -0.00980 -2.69659 D89 -0.69504 -0.00008 -0.01119 -0.00207 -0.01326 -0.70830 D90 1.50566 -0.00007 -0.01059 -0.00250 -0.01309 1.49257 D91 2.96181 0.00017 0.02249 -0.00053 0.02195 2.98376 D92 1.02065 0.00009 0.02426 -0.00073 0.02354 1.04420 D93 -1.19098 0.00011 0.02317 -0.00112 0.02205 -1.16893 Item Value Threshold Converged? Maximum Force 0.004859 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.657285 0.001800 NO RMS Displacement 0.079368 0.001200 NO Predicted change in Energy=-7.233262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.210694 0.044422 -0.065718 2 8 0 0.193438 0.156432 1.528739 3 6 0 1.406359 0.210298 2.304596 4 6 0 1.027948 0.051434 3.772073 5 8 0 0.332430 -1.186383 3.984039 6 6 0 1.108918 -2.084133 4.754733 7 7 0 1.047311 -3.425154 4.134999 8 6 0 0.679512 -3.615560 2.816206 9 6 0 0.666256 -4.828180 2.212026 10 6 0 1.062012 -6.002049 2.986831 11 8 0 1.113371 -7.151221 2.572866 12 7 0 1.397391 -5.713778 4.325857 13 6 0 1.462487 -4.480371 4.943945 14 8 0 1.855205 -4.318490 6.092094 15 1 0 1.706268 -6.499069 4.887935 16 6 0 0.260604 -5.031709 0.780373 17 1 0 1.060933 -5.523152 0.215163 18 1 0 0.025552 -4.076660 0.301026 19 1 0 -0.617590 -5.683893 0.708888 20 1 0 0.376075 -2.712777 2.301832 21 6 0 2.525128 -1.489657 4.812918 22 6 0 2.258965 0.015299 4.693488 23 8 0 1.860450 0.601176 5.926321 24 1 0 2.572588 0.460520 6.569995 25 1 0 3.113506 0.556377 4.259024 26 1 0 3.116973 -1.846067 3.961619 27 1 0 3.048725 -1.771356 5.729485 28 1 0 0.681139 -2.187181 5.755001 29 1 0 0.356190 0.862581 4.068052 30 1 0 2.084359 -0.587569 1.983264 31 1 0 1.893518 1.178483 2.141415 32 8 0 1.085146 -1.302886 -0.264233 33 1 0 1.039568 -1.623380 -1.180070 34 8 0 1.240287 1.198673 -0.561571 35 1 0 0.746863 1.906976 -1.007320 36 8 0 -1.115039 0.090187 -0.706857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598479 0.000000 3 C 2.659984 1.440844 0.000000 4 C 3.923849 2.395826 1.523786 0.000000 5 O 4.234410 2.801958 2.434044 1.435571 0.000000 6 C 5.345493 4.033023 3.369875 2.352195 1.415224 7 N 5.512160 4.511037 4.086049 3.495533 2.354982 8 C 4.681959 4.015192 3.927752 3.805514 2.717573 9 C 5.397954 5.053395 5.093386 5.135680 4.063762 10 C 6.826610 6.388062 6.259175 6.104295 4.971655 11 O 7.717139 7.438970 7.372230 7.302303 6.179043 12 N 7.338328 6.613074 6.259413 5.803520 4.663507 13 C 6.865672 5.896954 5.382535 4.700996 3.612313 14 O 7.723863 6.603833 5.920855 5.016282 4.070975 15 H 8.342224 7.607138 7.195776 6.679398 5.561394 16 C 5.146403 5.242268 5.578050 5.947893 5.005513 17 H 5.639121 5.893701 6.112078 6.612769 5.791607 18 H 4.141509 4.410729 4.929394 5.485811 4.691743 19 H 5.839492 5.953094 6.433051 6.707077 5.644178 20 H 3.637965 2.977144 3.099331 3.198032 2.271916 21 C 5.613474 4.351117 3.230042 2.387440 2.363671 22 C 5.181341 3.781792 2.543966 1.538087 2.378843 23 O 6.239887 4.723923 3.670950 2.374038 3.050028 24 H 7.055804 5.582749 4.429033 3.222054 3.797074 25 H 5.233719 4.017613 2.617998 2.200373 3.293511 26 H 5.314118 4.298368 3.146516 2.828510 2.861707 27 H 6.703421 5.432799 4.284179 3.352248 3.281317 28 H 6.251570 4.857125 4.263700 3.010593 2.063856 29 H 4.216468 2.640690 2.153626 1.093993 2.050823 30 H 2.847518 2.082237 1.095231 2.173515 2.725973 31 H 2.998237 2.076110 1.096054 2.162984 3.380066 32 O 1.618429 2.477802 2.998630 4.257843 4.316013 33 H 2.170340 3.349823 3.954720 5.227702 5.230586 34 O 1.624263 2.559601 3.036343 4.487953 5.212990 35 H 2.154808 3.130859 3.779211 5.134652 5.886789 36 O 1.473337 2.591214 3.929469 4.965351 5.072406 6 7 8 9 10 6 C 0.000000 7 N 1.478581 0.000000 8 C 2.507498 1.382297 0.000000 9 C 3.767108 2.410708 1.354865 0.000000 10 C 4.298574 2.821151 2.422963 1.461134 0.000000 11 O 5.516878 4.040817 3.570483 2.393039 1.222539 12 N 3.666262 2.323098 2.682707 2.405644 1.410167 13 C 2.429561 1.392928 2.426566 2.866764 2.511211 14 O 2.708843 2.298035 3.550747 4.090026 3.620247 15 H 4.457155 3.232660 3.696068 3.321744 2.067920 16 C 5.020296 3.801768 2.515070 1.501868 2.540132 17 H 5.695336 4.445997 3.248048 2.150864 2.812736 18 H 4.997934 4.020920 2.639395 2.151094 3.463368 19 H 5.684010 4.428548 3.225100 2.154049 2.848036 20 H 2.636091 2.078110 1.082438 2.137102 3.429146 21 C 1.537022 2.527778 3.451466 4.622314 5.083009 22 C 2.394572 3.690085 4.382008 5.670420 6.368190 23 O 3.024617 4.481224 5.371061 6.685806 7.271911 24 H 3.451487 4.832612 5.855689 7.113111 7.542261 25 H 3.352074 4.487442 5.040944 6.258810 6.988566 26 H 2.172094 2.609037 3.222467 4.237934 4.737643 27 H 2.193359 3.046817 4.183474 5.233818 5.419219 28 H 1.092771 2.071489 3.267535 4.419024 4.728747 29 H 3.117892 4.343593 4.661051 5.993808 6.985010 30 H 3.297306 3.709086 3.440365 4.477290 5.600797 31 H 4.253198 5.087624 4.991192 6.131163 7.277786 32 O 5.079462 4.884536 3.873255 4.328398 5.714200 33 H 5.953066 5.612166 4.479804 4.681498 6.044527 34 O 6.249573 6.593542 5.907681 6.659228 8.029529 35 H 7.018639 7.413860 6.717313 7.465455 8.865959 36 O 6.285111 6.362150 5.418943 5.990261 7.449712 11 12 13 14 15 11 O 0.000000 12 N 2.284707 0.000000 13 C 3.588501 1.381146 0.000000 14 O 4.578171 2.296958 1.224206 0.000000 15 H 2.477170 1.013912 2.034136 2.495418 0.000000 16 C 2.903889 3.785229 4.368504 5.591584 4.595123 17 H 2.865680 4.128843 4.859014 6.051479 4.817018 18 H 3.974611 4.556464 4.876931 6.078041 5.452761 19 H 2.936612 4.140472 4.869383 6.079305 4.850697 20 H 4.507422 3.761087 3.359381 4.374040 4.774239 21 C 6.250136 4.399116 3.176593 3.176064 5.076452 22 C 7.560981 5.805152 4.572543 4.571744 6.540663 23 O 8.479590 6.531046 5.190911 4.922461 7.177430 24 H 8.720376 6.673769 5.318718 4.856126 7.212192 25 H 8.139456 6.501105 5.344513 5.357966 7.221854 26 H 5.838468 4.248390 3.262184 3.499122 4.949604 27 H 6.530910 4.498863 3.236045 2.836171 4.986148 28 H 5.912233 3.871997 2.554807 2.456530 4.516091 29 H 8.187181 6.663262 5.526139 5.760841 7.529197 30 H 6.661229 5.677824 4.930138 5.554706 6.597416 31 H 8.377276 7.247151 6.329502 6.769494 8.156178 32 O 6.500227 6.373570 6.112603 7.077411 7.343770 33 H 6.681841 6.868379 6.770881 7.798286 7.812652 34 O 8.919728 8.467209 7.912751 8.665361 9.442960 35 H 9.746948 9.324262 8.759445 9.507183 10.311939 36 O 8.255930 8.082483 7.711368 8.630441 9.092842 16 17 18 19 20 16 C 0.000000 17 H 1.096132 0.000000 18 H 1.094140 1.780934 0.000000 19 H 1.096211 1.756999 1.778534 0.000000 20 H 2.775900 3.566711 2.446685 3.514595 0.000000 21 C 5.825429 6.289062 5.770410 6.656678 3.524202 22 C 6.691651 7.222541 6.405152 7.525450 4.087503 23 O 7.795491 8.412131 7.542741 8.536064 5.130553 24 H 8.308403 8.858517 8.146985 9.071032 5.754276 25 H 7.174035 7.584626 6.831270 8.091077 4.691641 26 H 5.331743 5.637746 5.285108 6.265471 3.319427 27 H 6.549598 6.959528 6.627380 7.345489 4.447261 28 H 5.745878 6.477866 5.809110 6.275105 3.506235 29 H 6.749861 7.491262 6.220603 7.422166 3.987870 30 H 4.952111 5.341681 4.386612 5.907375 2.745218 31 H 6.563942 7.022504 5.873062 7.446476 4.179745 32 O 3.959191 4.247476 3.022595 4.799948 3.012518 33 H 4.008345 4.141902 3.039812 4.775155 3.708187 34 O 6.448121 6.768931 5.481678 7.241236 4.923960 35 H 7.181758 7.536571 6.167330 7.901165 5.694742 36 O 5.508000 6.090529 4.436145 5.965886 4.374041 21 22 23 24 25 21 C 0.000000 22 C 1.532971 0.000000 23 O 2.460294 1.421951 0.000000 24 H 2.625407 1.953935 0.970176 0.000000 25 H 2.199829 1.100802 2.086153 2.375367 0.000000 26 H 1.096367 2.176349 3.380519 3.524248 2.420786 27 H 1.092522 2.211142 2.660762 2.431961 2.754051 28 H 2.185029 2.909855 3.032336 3.354417 3.959983 29 H 3.285139 2.174766 2.405056 3.366570 2.780832 30 H 3.002496 2.781950 4.124433 4.730218 2.747152 31 H 3.828163 2.828360 3.828823 4.537503 2.521836 32 O 5.280710 5.262552 6.522998 7.213096 5.294427 33 H 6.175815 6.218592 7.491548 8.170453 6.215812 34 O 6.145167 5.482128 6.544795 7.292403 5.211491 35 H 6.969542 6.193876 7.142868 7.927245 5.929545 36 O 6.798135 6.368142 7.287914 8.166292 6.538953 26 27 28 29 30 26 H 0.000000 27 H 1.770760 0.000000 28 H 3.043988 2.403960 0.000000 29 H 3.869112 4.116762 3.500347 0.000000 30 H 2.562030 4.045433 4.330563 3.071782 0.000000 31 H 3.736026 4.786471 5.084836 2.484975 1.783360 32 O 4.720296 6.324537 6.097243 4.897889 2.561513 33 H 5.549971 7.197261 6.967177 5.847204 3.488722 34 O 5.766424 7.188109 7.188584 4.725251 3.221693 35 H 6.662816 8.013316 7.905404 5.196421 4.117675 36 O 6.591940 7.888522 7.082956 5.055775 4.234649 31 32 33 34 35 31 H 0.000000 32 O 3.549338 0.000000 33 H 4.428537 0.971366 0.000000 34 O 2.780873 2.523941 2.896000 0.000000 35 H 3.429293 3.312073 3.546679 0.971520 0.000000 36 O 4.283510 2.641473 2.793308 2.607185 2.618717 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.367350 -1.182046 -0.092991 2 8 0 2.586888 0.135268 -0.552011 3 6 0 2.058116 1.080783 0.397955 4 6 0 1.167244 2.055815 -0.362033 5 8 0 0.111772 1.355499 -1.037609 6 6 0 -1.148098 1.654424 -0.466442 7 7 0 -1.909465 0.397859 -0.300407 8 6 0 -1.298337 -0.841895 -0.283784 9 6 0 -1.967933 -2.002116 -0.080841 10 6 0 -3.412124 -1.949806 0.134767 11 8 0 -4.141512 -2.908148 0.344947 12 7 0 -3.949483 -0.647297 0.077425 13 6 0 -3.276633 0.548500 -0.080389 14 8 0 -3.820715 1.643758 -0.025043 15 1 0 -4.944993 -0.566747 0.252038 16 6 0 -1.301107 -3.347780 -0.069052 17 1 0 -1.494584 -3.869779 0.875188 18 1 0 -0.219592 -3.249403 -0.202428 19 1 0 -1.694467 -3.989116 -0.866320 20 1 0 -0.232506 -0.817548 -0.471093 21 6 0 -0.860568 2.387206 0.853707 22 6 0 0.481946 3.070301 0.569040 23 8 0 0.338216 4.272639 -0.176392 24 1 0 -0.217992 4.879719 0.336763 25 1 0 1.064010 3.243991 1.487081 26 1 0 -0.759994 1.663009 1.670680 27 1 0 -1.660288 3.083587 1.116586 28 1 0 -1.730358 2.279568 -1.147850 29 1 0 1.757267 2.576609 -1.121946 30 1 0 1.492233 0.548976 1.170281 31 1 0 2.889155 1.616420 0.871034 32 8 0 2.255782 -1.875920 0.856887 33 1 0 2.498974 -2.790049 1.077747 34 8 0 4.468926 -0.669320 0.984910 35 1 0 5.359349 -0.747265 0.604222 36 8 0 3.918284 -1.993500 -1.192416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3555384 0.1996395 0.1354300 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2007.2996907899 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999972 -0.000537 0.001170 0.007340 Ang= -0.85 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84051223 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000802295 -0.000185600 0.000152730 2 8 -0.000192001 -0.000755335 -0.000313805 3 6 -0.000030484 0.000558436 -0.000015969 4 6 0.000086934 0.000019968 0.000007512 5 8 0.000433564 -0.000358649 -0.000128165 6 6 -0.001066318 0.000522345 0.000026622 7 7 0.001415802 -0.000223428 -0.000081310 8 6 -0.000819203 -0.000328747 -0.000625336 9 6 0.000422677 0.000189754 0.000300481 10 6 -0.000688381 -0.000104805 0.000576692 11 8 0.000008163 0.000007237 -0.000133922 12 7 0.000968277 -0.000260933 -0.000802502 13 6 -0.000196038 0.000574340 0.000137808 14 8 -0.000329262 -0.000083598 0.000126334 15 1 -0.000241700 0.000019793 0.000174901 16 6 -0.000120355 0.000203777 -0.000152060 17 1 0.000003404 -0.000096763 0.000021526 18 1 0.000095939 -0.000003676 0.000079669 19 1 0.000012810 -0.000057076 0.000010324 20 1 0.000030148 0.000143230 0.000232979 21 6 0.000081019 -0.000244776 0.000065876 22 6 0.000012281 0.000194727 0.000071926 23 8 -0.000126189 -0.000306716 -0.000178101 24 1 0.000053979 0.000094240 0.000024733 25 1 -0.000021776 0.000002144 0.000127052 26 1 -0.000144998 0.000036622 -0.000050830 27 1 0.000077689 -0.000057934 0.000029957 28 1 0.000174140 0.000033110 0.000016016 29 1 0.000046427 0.000049143 -0.000028448 30 1 -0.000053084 -0.000125138 -0.000045750 31 1 -0.000083446 -0.000039229 0.000003571 32 8 0.000054482 -0.000220292 0.000765941 33 1 0.000264752 0.000125774 -0.000159302 34 8 0.000946397 -0.000015793 -0.000800472 35 1 -0.000418692 0.000146686 0.000169479 36 8 0.000145338 0.000547165 0.000393844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415802 RMS 0.000355624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939965 RMS 0.000204846 Search for a local minimum. Step number 19 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -5.97D-04 DEPred=-7.23D-04 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 1.1984D+00 1.9816D+00 Trust test= 8.25D-01 RLast= 6.61D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00222 0.00344 0.00498 0.00708 Eigenvalues --- 0.00861 0.01007 0.01221 0.01344 0.01421 Eigenvalues --- 0.01483 0.01505 0.01664 0.01792 0.02124 Eigenvalues --- 0.02432 0.02986 0.03164 0.03684 0.04098 Eigenvalues --- 0.04474 0.05172 0.05283 0.05437 0.05556 Eigenvalues --- 0.05863 0.05929 0.06121 0.06403 0.06862 Eigenvalues --- 0.07220 0.07245 0.07376 0.07651 0.08226 Eigenvalues --- 0.09045 0.11291 0.11818 0.12876 0.13604 Eigenvalues --- 0.13652 0.15041 0.15710 0.15925 0.15986 Eigenvalues --- 0.16003 0.16021 0.16040 0.16112 0.16335 Eigenvalues --- 0.16986 0.17291 0.18587 0.19865 0.21087 Eigenvalues --- 0.22070 0.23035 0.23368 0.24123 0.24891 Eigenvalues --- 0.25012 0.25033 0.25404 0.26542 0.26821 Eigenvalues --- 0.29445 0.29847 0.30298 0.31409 0.32889 Eigenvalues --- 0.33032 0.34074 0.34105 0.34161 0.34242 Eigenvalues --- 0.34265 0.34283 0.34325 0.34371 0.34454 Eigenvalues --- 0.34587 0.36511 0.36944 0.38888 0.40665 Eigenvalues --- 0.41649 0.42526 0.42863 0.44141 0.44957 Eigenvalues --- 0.45561 0.47430 0.47852 0.48451 0.48964 Eigenvalues --- 0.51249 0.52069 0.53017 0.56214 0.76690 Eigenvalues --- 0.90058 0.91837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.91442131D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91652 0.22475 -1.42378 -1.05130 3.00000 RFO-DIIS coefs: -0.66618 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06880283 RMS(Int)= 0.00307306 Iteration 2 RMS(Cart)= 0.00422037 RMS(Int)= 0.00011391 Iteration 3 RMS(Cart)= 0.00002271 RMS(Int)= 0.00011307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02069 -0.00055 0.00029 0.00032 0.00061 3.02130 R2 3.05839 0.00018 0.00428 -0.00044 0.00383 3.06222 R3 3.06941 0.00062 -0.00109 0.00045 -0.00063 3.06878 R4 2.78420 -0.00028 0.00040 -0.00023 0.00017 2.78437 R5 2.72280 -0.00009 -0.00054 -0.00012 -0.00066 2.72214 R6 2.87954 -0.00018 -0.00154 -0.00004 -0.00158 2.87795 R7 2.06969 0.00007 0.00082 -0.00032 0.00049 2.07018 R8 2.07124 -0.00007 -0.00072 0.00019 -0.00053 2.07071 R9 2.71284 -0.00005 0.00170 0.00084 0.00253 2.71537 R10 2.90656 -0.00001 0.00137 -0.00086 0.00047 2.90704 R11 2.06735 0.00000 0.00026 -0.00003 0.00024 2.06758 R12 2.67439 -0.00043 -0.00104 0.00011 -0.00090 2.67348 R13 2.79411 0.00005 -0.00114 0.00027 -0.00087 2.79324 R14 2.90455 -0.00009 -0.00165 0.00001 -0.00160 2.90295 R15 2.06504 -0.00006 0.00019 0.00016 0.00035 2.06539 R16 2.61216 0.00019 0.00118 -0.00002 0.00120 2.61336 R17 2.63225 -0.00026 -0.00127 0.00017 -0.00109 2.63117 R18 2.56032 -0.00030 -0.00098 0.00010 -0.00085 2.55947 R19 2.04551 0.00000 -0.00015 0.00002 -0.00013 2.04538 R20 2.76114 0.00005 0.00026 0.00028 0.00053 2.76168 R21 2.83812 0.00003 0.00018 -0.00003 0.00015 2.83827 R22 2.31026 0.00004 0.00013 0.00008 0.00021 2.31048 R23 2.66483 -0.00022 -0.00230 -0.00011 -0.00246 2.66237 R24 2.60999 0.00035 0.00176 -0.00009 0.00163 2.61162 R25 1.91602 0.00001 -0.00000 0.00006 0.00005 1.91607 R26 2.31341 0.00000 -0.00057 0.00036 -0.00020 2.31321 R27 2.07139 0.00003 -0.00006 -0.00012 -0.00018 2.07121 R28 2.06762 -0.00006 -0.00001 -0.00004 -0.00005 2.06757 R29 2.07154 0.00002 -0.00004 0.00008 0.00004 2.07158 R30 2.89689 0.00007 -0.00028 -0.00015 -0.00044 2.89646 R31 2.07183 -0.00005 0.00003 0.00000 0.00003 2.07187 R32 2.06457 0.00008 0.00032 -0.00022 0.00010 2.06466 R33 2.68710 -0.00020 0.00035 0.00027 0.00061 2.68771 R34 2.08021 -0.00007 -0.00057 0.00008 -0.00049 2.07972 R35 1.83337 0.00004 0.00017 -0.00005 0.00011 1.83348 R36 1.83562 0.00010 -0.00008 0.00004 -0.00004 1.83557 R37 1.83591 0.00024 -0.00017 0.00046 0.00030 1.83620 A1 1.75841 -0.00085 0.01573 0.00001 0.01570 1.77411 A2 1.83543 0.00094 -0.00825 0.00316 -0.00509 1.83034 A3 2.00664 -0.00034 -0.00073 -0.00396 -0.00477 2.00187 A4 1.78406 -0.00023 -0.00004 -0.00419 -0.00431 1.77974 A5 2.04728 0.00089 -0.01109 0.00468 -0.00641 2.04088 A6 1.99924 -0.00040 0.00548 0.00026 0.00575 2.00500 A7 2.13016 -0.00003 -0.00166 0.00080 -0.00086 2.12931 A8 1.88139 -0.00035 -0.00209 0.00001 -0.00208 1.87931 A9 1.91336 0.00008 0.00275 0.00013 0.00288 1.91624 A10 1.90394 0.00008 -0.00178 0.00020 -0.00158 1.90236 A11 1.93942 -0.00011 -0.00393 0.00012 -0.00381 1.93562 A12 1.92394 0.00029 0.00340 -0.00016 0.00324 1.92718 A13 1.90147 0.00001 0.00165 -0.00030 0.00135 1.90282 A14 1.93094 -0.00035 -0.00662 0.00066 -0.00599 1.92495 A15 1.96126 0.00038 0.00609 0.00036 0.00640 1.96766 A16 1.91319 -0.00004 -0.00085 -0.00072 -0.00157 1.91162 A17 1.85360 -0.00003 0.00073 0.00006 0.00087 1.85448 A18 1.87745 0.00013 0.00342 -0.00036 0.00303 1.88048 A19 1.92495 -0.00011 -0.00284 0.00001 -0.00283 1.92212 A20 1.94073 0.00005 -0.00288 0.00044 -0.00217 1.93856 A21 1.90098 0.00003 0.00021 -0.00007 0.00007 1.90106 A22 1.85543 0.00011 -0.00216 -0.00053 -0.00253 1.85291 A23 1.92145 0.00003 0.00441 -0.00071 0.00365 1.92510 A24 1.98783 -0.00026 -0.00129 0.00039 -0.00094 1.98688 A25 1.85649 0.00015 0.00174 0.00077 0.00255 1.85904 A26 1.94176 -0.00006 -0.00263 0.00009 -0.00257 1.93919 A27 2.13637 -0.00016 0.00069 0.00039 0.00091 2.13728 A28 2.01666 0.00005 0.00010 -0.00012 -0.00020 2.01647 A29 2.12825 0.00012 0.00122 -0.00014 0.00108 2.12933 A30 2.15476 -0.00012 -0.00165 -0.00015 -0.00168 2.15308 A31 1.99662 -0.00022 -0.00285 0.00024 -0.00269 1.99394 A32 2.13154 0.00034 0.00458 -0.00002 0.00448 2.13602 A33 2.07137 0.00013 0.00130 0.00007 0.00146 2.07284 A34 2.15198 -0.00016 0.00004 0.00012 0.00014 2.15212 A35 2.05983 0.00003 -0.00143 -0.00019 -0.00163 2.05819 A36 2.19815 -0.00013 -0.00179 -0.00000 -0.00180 2.19635 A37 1.98636 -0.00002 -0.00007 0.00011 0.00003 1.98639 A38 2.09866 0.00015 0.00189 -0.00011 0.00178 2.10044 A39 2.23789 -0.00001 0.00049 -0.00048 0.00079 2.23869 A40 2.02698 0.00013 0.00249 -0.00009 0.00322 2.03020 A41 2.01443 -0.00009 -0.00161 0.00007 -0.00072 2.01371 A42 1.98512 -0.00008 0.00001 0.00040 0.00045 1.98557 A43 2.14137 0.00009 0.00067 0.00020 0.00086 2.14223 A44 2.15667 -0.00001 -0.00070 -0.00059 -0.00131 2.15536 A45 1.93380 -0.00003 0.00080 -0.00003 0.00077 1.93457 A46 1.93623 -0.00010 -0.00135 0.00052 -0.00084 1.93540 A47 1.93817 0.00000 0.00070 -0.00035 0.00034 1.93852 A48 1.89895 0.00006 -0.00064 0.00026 -0.00038 1.89857 A49 1.85935 -0.00003 0.00000 0.00008 0.00008 1.85943 A50 1.89509 0.00009 0.00052 -0.00049 0.00003 1.89512 A51 1.78931 -0.00007 -0.00549 0.00090 -0.00443 1.78488 A52 1.92012 -0.00003 -0.00185 0.00006 -0.00179 1.91833 A53 1.95370 0.00003 0.00255 -0.00077 0.00170 1.95540 A54 1.93091 -0.00001 0.00014 0.00031 0.00042 1.93132 A55 1.98417 0.00006 0.00148 -0.00004 0.00138 1.98555 A56 1.88482 0.00001 0.00270 -0.00039 0.00233 1.88715 A57 1.78104 -0.00005 0.00040 0.00044 0.00090 1.78194 A58 1.86022 -0.00006 -0.00182 -0.00046 -0.00227 1.85795 A59 1.95338 0.00006 0.00130 -0.00018 0.00108 1.95446 A60 1.96666 0.00002 -0.00261 0.00020 -0.00242 1.96425 A61 1.95899 -0.00001 0.00222 0.00037 0.00257 1.96155 A62 1.93609 0.00002 0.00032 -0.00035 -0.00002 1.93607 A63 1.88575 0.00006 0.00092 -0.00075 0.00017 1.88592 A64 1.94439 0.00004 -0.01594 0.00520 -0.01074 1.93365 A65 1.91370 -0.00058 -0.00833 0.00189 -0.00644 1.90726 D1 0.99037 0.00015 0.04447 -0.00123 0.04337 1.03375 D2 -0.85864 0.00042 0.04187 0.00239 0.04417 -0.81447 D3 -3.07424 0.00043 0.04169 0.00230 0.04395 -3.03029 D4 2.93378 -0.00024 -0.27109 0.08501 -0.18597 2.74780 D5 -1.45972 0.00045 -0.27521 0.08722 -0.18800 -1.64773 D6 0.74232 0.00033 -0.27522 0.08723 -0.18808 0.55424 D7 -1.92250 -0.00009 -0.09521 0.00425 -0.09098 -2.01348 D8 2.53058 0.00063 -0.10966 0.00471 -0.10493 2.42565 D9 0.29761 -0.00008 -0.09895 0.00176 -0.09719 0.20042 D10 -2.96037 0.00045 0.06002 0.01299 0.07301 -2.88736 D11 -0.84710 0.00015 0.05560 0.01322 0.06882 -0.77828 D12 1.23369 0.00026 0.05817 0.01306 0.07123 1.30491 D13 1.01746 -0.00009 0.02025 0.00447 0.02470 1.04216 D14 3.08600 -0.00011 0.02067 0.00522 0.02592 3.11192 D15 -1.05019 -0.00001 0.02062 0.00496 0.02558 -1.02461 D16 -1.07945 0.00010 0.02053 0.00423 0.02474 -1.05472 D17 0.98909 0.00008 0.02095 0.00498 0.02595 1.01504 D18 3.13608 0.00018 0.02090 0.00472 0.02562 -3.12148 D19 3.09387 -0.00003 0.01878 0.00463 0.02338 3.11726 D20 -1.12077 -0.00006 0.01920 0.00538 0.02460 -1.09617 D21 1.02622 0.00004 0.01915 0.00512 0.02426 1.05049 D22 1.95484 0.00027 0.03918 0.00203 0.04122 1.99606 D23 -0.17805 0.00002 0.03516 0.00117 0.03638 -0.14168 D24 -2.23908 0.00010 0.03637 0.00131 0.03770 -2.20138 D25 -1.63146 0.00019 -0.00961 -0.00300 -0.01260 -1.64406 D26 2.58602 0.00020 -0.00615 -0.00323 -0.00939 2.57664 D27 0.46649 0.00017 -0.00613 -0.00239 -0.00851 0.45798 D28 0.48206 -0.00004 -0.01370 -0.00194 -0.01564 0.46642 D29 -1.58365 -0.00002 -0.01024 -0.00217 -0.01243 -1.59607 D30 2.58000 -0.00005 -0.01022 -0.00133 -0.01155 2.56845 D31 2.51135 0.00005 -0.01071 -0.00232 -0.01301 2.49834 D32 0.44565 0.00007 -0.00725 -0.00256 -0.00980 0.43585 D33 -1.67388 0.00004 -0.00723 -0.00172 -0.00893 -1.68281 D34 -2.35530 0.00019 -0.03896 -0.00002 -0.03898 -2.39428 D35 -0.20645 -0.00004 -0.04168 0.00010 -0.04158 -0.24803 D36 1.89861 -0.00003 -0.04369 -0.00051 -0.04416 1.85445 D37 0.34387 -0.00017 -0.02598 -0.01437 -0.04030 0.30358 D38 -2.86277 0.00008 0.02114 -0.01209 0.00913 -2.85364 D39 -1.72360 -0.00016 -0.02260 -0.01390 -0.03657 -1.76017 D40 1.35295 0.00008 0.02453 -0.01162 0.01286 1.36581 D41 2.41434 -0.00003 -0.01971 -0.01481 -0.03454 2.37981 D42 -0.79230 0.00021 0.02742 -0.01254 0.01489 -0.77740 D43 0.50205 0.00001 0.03060 -0.00126 0.02937 0.53142 D44 -1.55244 0.00007 0.03410 -0.00211 0.03200 -1.52044 D45 2.63505 0.00006 0.03028 -0.00116 0.02915 2.66421 D46 2.59540 -0.00003 0.02865 -0.00147 0.02719 2.62259 D47 0.54092 0.00003 0.03215 -0.00232 0.02982 0.57073 D48 -1.55478 0.00002 0.02833 -0.00137 0.02698 -1.52780 D49 -1.58985 -0.00006 0.02808 -0.00012 0.02794 -1.56191 D50 2.63885 0.00000 0.03158 -0.00097 0.03057 2.66941 D51 0.54315 -0.00002 0.02775 -0.00002 0.02773 0.57088 D52 3.09484 0.00019 0.03549 0.00118 0.03686 3.13170 D53 -0.07104 0.00019 0.03848 0.00438 0.04296 -0.02808 D54 0.02242 -0.00007 -0.01449 -0.00124 -0.01569 0.00673 D55 3.13972 -0.00006 -0.01150 0.00195 -0.00959 3.13013 D56 -3.13511 -0.00013 -0.01400 -0.00260 -0.01640 3.13168 D57 -0.00133 0.00004 -0.01552 -0.00158 -0.01695 -0.01828 D58 -0.05823 0.00010 0.03307 -0.00032 0.03277 -0.02546 D59 3.07555 0.00027 0.03155 0.00071 0.03222 3.10777 D60 -0.00171 0.00010 0.00714 0.00014 0.00729 0.00558 D61 3.13710 0.00004 -0.00105 0.00173 0.00066 3.13776 D62 -3.11718 0.00011 0.00407 -0.00329 0.00081 -3.11637 D63 0.02162 0.00005 -0.00413 -0.00170 -0.00582 0.01580 D64 -3.12600 -0.00004 -0.01440 0.00284 -0.01161 -3.13761 D65 0.01987 -0.00016 -0.01961 0.00226 -0.01741 0.00246 D66 0.01823 0.00002 -0.00665 0.00133 -0.00534 0.01289 D67 -3.11909 -0.00010 -0.01186 0.00076 -0.01114 -3.13023 D68 2.15222 0.00008 -0.00248 0.00961 0.00714 2.15936 D69 0.04103 0.00009 -0.00130 0.00895 0.00766 0.04869 D70 -2.06823 0.00003 -0.00152 0.00946 0.00796 -2.06027 D71 -0.99214 0.00002 -0.01060 0.01119 0.00057 -0.99158 D72 -3.10333 0.00002 -0.00942 0.01053 0.00109 -3.10225 D73 1.07060 -0.00003 -0.00964 0.01104 0.00138 1.07198 D74 -0.06660 0.00023 0.04537 -0.00418 0.04114 -0.02546 D75 -3.10837 -0.00011 -0.02184 0.00216 -0.01967 -3.12804 D76 3.07899 0.00012 0.04050 -0.00472 0.03570 3.11470 D77 0.03722 -0.00023 -0.02671 0.00162 -0.02511 0.01212 D78 0.08493 -0.00020 -0.05164 0.00322 -0.04838 0.03655 D79 -3.04877 -0.00037 -0.05012 0.00218 -0.04784 -3.09661 D80 3.12731 0.00015 0.01527 -0.00309 0.01213 3.13944 D81 -0.00639 -0.00002 0.01680 -0.00413 0.01268 0.00629 D82 -0.58441 0.00005 -0.00936 0.00160 -0.00781 -0.59222 D83 1.40389 -0.00003 -0.01233 0.00139 -0.01097 1.39292 D84 -2.67843 0.00001 -0.01221 0.00137 -0.01087 -2.68930 D85 1.46241 -0.00003 -0.01434 0.00228 -0.01207 1.45034 D86 -2.83248 -0.00011 -0.01731 0.00207 -0.01523 -2.84771 D87 -0.63162 -0.00006 -0.01719 0.00205 -0.01513 -0.64675 D88 -2.69659 0.00002 -0.00966 0.00198 -0.00772 -2.70431 D89 -0.70830 -0.00006 -0.01263 0.00177 -0.01088 -0.71917 D90 1.49257 -0.00001 -0.01251 0.00175 -0.01078 1.48179 D91 2.98376 0.00001 0.01937 -0.00727 0.01214 2.99590 D92 1.04420 0.00009 0.02116 -0.00762 0.01351 1.05770 D93 -1.16893 0.00007 0.01999 -0.00799 0.01199 -1.15694 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.517986 0.001800 NO RMS Displacement 0.068863 0.001200 NO Predicted change in Energy=-3.056901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.216855 0.103793 -0.055749 2 8 0 0.195569 0.252211 1.536006 3 6 0 1.405971 0.277121 2.316605 4 6 0 1.020848 0.060564 3.774051 5 8 0 0.354918 -1.203003 3.931036 6 6 0 1.124722 -2.088991 4.720932 7 7 0 1.091485 -3.432310 4.105117 8 6 0 0.709006 -3.637563 2.792075 9 6 0 0.682459 -4.858401 2.206169 10 6 0 1.069576 -6.025824 2.995473 11 8 0 1.096684 -7.181756 2.598031 12 7 0 1.433487 -5.720444 4.321826 13 6 0 1.490396 -4.480725 4.929947 14 8 0 1.864400 -4.310479 6.083010 15 1 0 1.720844 -6.501900 4.900469 16 6 0 0.262275 -5.080493 0.781401 17 1 0 1.050820 -5.591818 0.217455 18 1 0 0.036493 -4.130110 0.288574 19 1 0 -0.625450 -5.721414 0.727680 20 1 0 0.412538 -2.737210 2.269588 21 6 0 2.531661 -1.477553 4.801533 22 6 0 2.239579 0.024436 4.712065 23 8 0 1.809432 0.571114 5.952624 24 1 0 2.518350 0.438502 6.601625 25 1 0 3.089438 0.593243 4.305383 26 1 0 3.131466 -1.806633 3.944795 27 1 0 3.054336 -1.770775 5.715068 28 1 0 0.682787 -2.192003 5.715234 29 1 0 0.326253 0.844975 4.089221 30 1 0 2.086377 -0.508905 1.971190 31 1 0 1.891915 1.251090 2.190249 32 8 0 0.979272 -1.313921 -0.242014 33 1 0 0.765461 -1.709880 -1.102833 34 8 0 1.343130 1.160467 -0.557827 35 1 0 0.918553 1.852156 -1.092111 36 8 0 -1.098366 0.244621 -0.704859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598801 0.000000 3 C 2.659342 1.440496 0.000000 4 C 3.913520 2.393044 1.522947 0.000000 5 O 4.197765 2.806993 2.429377 1.436910 0.000000 6 C 5.333780 4.060580 3.385023 2.351162 1.414747 7 N 5.530081 4.580250 4.130080 3.509240 2.354282 8 C 4.727585 4.119668 4.004571 3.838967 2.711032 9 C 5.473246 5.177309 5.187413 5.173874 4.055167 10 C 6.899948 6.504433 6.348318 6.136177 4.964435 11 O 7.803581 7.563317 7.470590 7.337573 6.170301 12 N 7.386819 6.705657 6.323959 5.821545 4.660826 13 C 6.891797 5.966246 5.428977 4.709551 3.609791 14 O 7.738511 6.654200 5.953322 5.014867 4.070127 15 H 8.394119 7.698316 7.261585 6.695128 5.557324 16 C 5.251638 5.386243 5.689370 5.996820 4.996370 17 H 5.762823 6.051670 6.243158 6.678301 5.791085 18 H 4.251708 4.559181 5.041038 5.538885 4.683682 19 H 5.937699 6.083720 6.529455 6.739580 5.624824 20 H 3.676517 3.085750 3.174163 3.234345 2.262194 21 C 5.608223 4.371850 3.243598 2.388321 2.360372 22 C 5.179745 3.783809 2.548918 1.538337 2.380874 23 O 6.233396 4.713042 3.670129 2.372489 3.057764 24 H 7.051917 5.575887 4.429993 3.221883 3.808809 25 H 5.245070 4.019978 2.624734 2.201165 3.293059 26 H 5.305566 4.319790 3.157588 2.823169 2.841439 27 H 6.698330 5.452483 4.296572 3.355059 3.285117 28 H 6.228323 4.865954 4.262658 2.992747 2.066151 29 H 4.212136 2.624377 2.151840 1.094118 2.054278 30 H 2.824711 2.084188 1.095491 2.170243 2.705683 31 H 3.027642 2.074459 1.095774 2.164380 3.378650 32 O 1.620458 2.495658 3.043027 4.244963 4.220956 33 H 2.164893 3.337371 4.006367 5.194583 5.075954 34 O 1.623928 2.554597 3.007758 4.480940 5.168409 35 H 2.150163 3.160622 3.786509 5.186502 5.906242 36 O 1.473426 2.587625 3.924539 4.958385 5.069436 6 7 8 9 10 6 C 0.000000 7 N 1.478121 0.000000 8 C 2.508264 1.382930 0.000000 9 C 3.766864 2.409780 1.354413 0.000000 10 C 4.298709 2.821011 2.423875 1.461416 0.000000 11 O 5.517586 4.041000 3.570610 2.392304 1.222651 12 N 3.666343 2.323679 2.683916 2.404822 1.408865 13 C 2.428538 1.392353 2.427342 2.866072 2.511296 14 O 2.708761 2.297964 3.552183 4.089878 3.620364 15 H 4.456608 3.232809 3.697778 3.322436 2.068769 16 C 5.021236 3.801471 2.514841 1.501946 2.539193 17 H 5.705837 4.447364 3.250326 2.151412 2.811779 18 H 4.999621 4.020687 2.638635 2.150546 3.462411 19 H 5.674827 4.426617 3.222567 2.154379 2.847572 20 H 2.633721 2.076849 1.082369 2.139236 3.431267 21 C 1.536174 2.525902 3.467800 4.646030 5.107477 22 C 2.389469 3.692642 4.408997 5.704931 6.396972 23 O 3.010324 4.467229 5.377078 6.692206 7.267167 24 H 3.444913 4.822001 5.865211 7.123743 7.542598 25 H 3.350697 4.498555 5.084906 6.318280 7.043277 26 H 2.170054 2.613437 3.247980 4.281792 4.791052 27 H 2.193849 3.034045 4.186807 5.241336 5.425948 28 H 1.092957 2.073131 3.261164 4.407178 4.716448 29 H 3.105603 4.345227 4.682118 6.016748 6.996905 30 H 3.313991 3.753632 3.515608 4.576496 5.702581 31 H 4.260174 5.122660 5.065609 6.228075 7.367367 32 O 5.025209 4.837118 3.831194 4.317989 5.717649 33 H 5.847139 5.495070 4.346201 4.568322 5.959528 34 O 6.202579 6.549808 5.886005 6.656045 8.021444 35 H 7.026138 7.413950 6.728137 7.481040 8.876582 36 O 6.310871 6.438256 5.528698 6.138913 7.596770 11 12 13 14 15 11 O 0.000000 12 N 2.284806 0.000000 13 C 3.590044 1.382011 0.000000 14 O 4.580251 2.296836 1.224098 0.000000 15 H 2.480524 1.013940 2.034483 2.494261 0.000000 16 C 2.900291 3.783634 4.367887 5.591671 4.595056 17 H 2.863066 4.124178 4.861619 6.058752 4.817447 18 H 3.971163 4.554983 4.876382 6.078590 5.452705 19 H 2.931989 4.142114 4.865713 6.072038 4.850404 20 H 4.508872 3.762142 3.358442 4.373245 4.775572 21 C 6.281124 4.408881 3.181158 3.180078 5.090312 22 C 7.596352 5.814269 4.572223 4.561989 6.549629 23 O 8.477518 6.510341 5.164178 4.883644 7.151392 24 H 8.724577 6.656353 5.296224 4.821767 7.190210 25 H 8.205896 6.527257 5.356507 5.357907 7.250395 26 H 5.903056 4.282896 3.288526 3.527983 4.994867 27 H 6.544238 4.490898 3.225857 2.828679 4.982501 28 H 5.897957 3.867174 2.550912 2.453448 4.507395 29 H 8.200343 6.662192 5.515897 5.737577 7.521939 30 H 6.774907 5.754293 4.988465 5.604311 6.680589 31 H 8.480069 7.304524 6.365600 6.788623 8.214828 32 O 6.520056 6.360220 6.085973 7.054696 7.342355 33 H 6.614192 6.779219 6.678140 7.720565 7.740533 34 O 8.922605 8.436002 7.871493 8.619959 9.415282 35 H 9.760146 9.323097 8.757714 9.505528 10.312367 36 O 8.418932 8.201211 7.796257 8.694946 9.213208 16 17 18 19 20 16 C 0.000000 17 H 1.096035 0.000000 18 H 1.094113 1.780592 0.000000 19 H 1.096231 1.756988 1.778547 0.000000 20 H 2.779974 3.573156 2.450713 3.515732 0.000000 21 C 5.856002 6.335128 5.799028 6.676375 3.533860 22 C 6.739448 7.290884 6.456091 7.556356 4.114665 23 O 7.815108 8.452774 7.571412 8.533733 5.144033 24 H 8.332118 8.903710 8.178413 9.073659 5.769414 25 H 7.252763 7.689090 6.911243 8.153235 4.733093 26 H 5.381215 5.705242 5.324035 6.307912 3.326389 27 H 6.564367 6.988433 6.642339 7.349994 4.447969 28 H 5.732619 6.474548 5.798499 6.248513 3.498966 29 H 6.786526 7.546382 6.267403 7.437954 4.018775 30 H 5.063829 5.475762 4.488468 6.005878 2.802877 31 H 6.688013 7.171105 6.001356 7.555928 4.254572 32 O 3.968442 4.303096 3.016832 4.789721 2.941952 33 H 3.894171 4.110236 2.885295 4.623615 3.543047 34 O 6.473899 6.802931 5.514881 7.272422 4.904301 35 H 7.211267 7.559445 6.202566 7.940689 5.711335 36 O 5.693607 6.287583 4.627428 6.153811 4.474537 21 22 23 24 25 21 C 0.000000 22 C 1.532739 0.000000 23 O 2.458386 1.422276 0.000000 24 H 2.629025 1.954380 0.970235 0.000000 25 H 2.201244 1.100541 2.086219 2.371248 0.000000 26 H 1.096384 2.176460 3.381247 3.532037 2.427178 27 H 1.092572 2.211928 2.662830 2.440116 2.752639 28 H 2.182573 2.888348 2.993410 3.327843 3.941731 29 H 3.281059 2.173024 2.397308 3.358971 2.783035 30 H 3.024466 2.796483 4.134604 4.746063 2.769353 31 H 3.830610 2.825793 3.824217 4.529124 2.518058 32 O 5.279588 5.284172 6.528097 7.230155 5.363664 33 H 6.167250 6.244511 7.488142 8.188214 6.320921 34 O 6.090525 5.464975 6.553682 7.291100 5.198283 35 H 6.958744 6.226888 7.215471 7.984444 5.952356 36 O 6.816402 6.366587 7.272136 8.154934 6.539248 26 27 28 29 30 26 H 0.000000 27 H 1.772315 0.000000 28 H 3.046144 2.408667 0.000000 29 H 3.862784 4.114360 3.463275 0.000000 30 H 2.582909 4.067662 4.338289 3.068726 0.000000 31 H 3.736922 4.786151 5.073697 2.494458 1.784204 32 O 4.733294 6.324668 6.028908 4.883324 2.602308 33 H 5.575472 7.192109 6.835592 5.803241 3.554825 34 O 5.681147 7.132294 7.143278 4.767456 3.120121 35 H 6.607128 8.001555 7.921538 5.311444 4.040079 36 O 6.611990 7.907100 7.094170 5.037179 4.227486 31 32 33 34 35 31 H 0.000000 32 O 3.650767 0.000000 33 H 4.569532 0.971343 0.000000 34 O 2.803801 2.520859 2.978191 0.000000 35 H 3.476003 3.278779 3.565340 0.971678 0.000000 36 O 4.282103 2.638155 2.729892 2.611762 2.608083 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.384221 -1.199894 -0.089641 2 8 0 2.658744 0.147206 -0.553504 3 6 0 2.116520 1.087338 0.393689 4 6 0 1.201431 2.036328 -0.368805 5 8 0 0.140814 1.303434 -1.003366 6 6 0 -1.115129 1.642155 -0.447144 7 7 0 -1.904602 0.406875 -0.258316 8 6 0 -1.327422 -0.849850 -0.256813 9 6 0 -2.031303 -1.992539 -0.074470 10 6 0 -3.476335 -1.904140 0.125044 11 8 0 -4.233277 -2.847361 0.304621 12 7 0 -3.974700 -0.586637 0.098212 13 6 0 -3.270565 0.591728 -0.061795 14 8 0 -3.790355 1.699411 -0.026106 15 1 0 -4.972292 -0.480230 0.245049 16 6 0 -1.403870 -3.357148 -0.077821 17 1 0 -1.624056 -3.889898 0.854375 18 1 0 -0.318366 -3.287154 -0.195568 19 1 0 -1.804503 -3.973102 -0.891341 20 1 0 -0.259390 -0.848623 -0.432397 21 6 0 -0.815807 2.393458 0.858912 22 6 0 0.522905 3.070856 0.545436 23 8 0 0.367451 4.253056 -0.229875 24 1 0 -0.175881 4.876307 0.277769 25 1 0 1.114256 3.270175 1.451950 26 1 0 -0.704243 1.679353 1.683331 27 1 0 -1.612698 3.093437 1.121034 28 1 0 -1.680535 2.269183 -1.141195 29 1 0 1.771849 2.543378 -1.152781 30 1 0 1.562644 0.551697 1.172413 31 1 0 2.940199 1.641134 0.857999 32 8 0 2.207169 -1.933600 0.748278 33 1 0 2.362583 -2.891303 0.794754 34 8 0 4.401387 -0.740548 1.089985 35 1 0 5.316637 -0.895018 0.802559 36 8 0 4.007198 -1.970561 -1.180034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571418 0.1971352 0.1343436 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2004.5578226188 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999979 -0.000604 0.001566 0.006259 Ang= -0.74 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84033444 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000343597 -0.000138959 0.000289890 2 8 0.000769765 -0.000834144 -0.001251729 3 6 0.000230193 -0.000013750 0.000136340 4 6 -0.000134721 -0.000235409 -0.000016400 5 8 0.000157111 0.000039838 -0.000117980 6 6 -0.000043288 0.000313926 -0.000008870 7 7 0.000003520 -0.000166778 -0.000121950 8 6 0.000048366 0.000156513 0.000109850 9 6 0.000028645 -0.000096965 0.000045232 10 6 0.000023142 0.000055144 -0.000220359 11 8 -0.000060619 -0.000039705 0.000055862 12 7 0.000181362 0.000227623 0.000134458 13 6 -0.000116419 -0.000227561 0.000047674 14 8 0.000014919 0.000060552 0.000016785 15 1 -0.000061877 0.000007472 -0.000044918 16 6 -0.000039295 0.000121983 -0.000109534 17 1 0.000045095 -0.000086836 0.000037078 18 1 -0.000051062 0.000066580 0.000111900 19 1 0.000010170 -0.000014889 -0.000009076 20 1 -0.000059035 -0.000064078 -0.000067657 21 6 -0.000005567 -0.000063067 0.000037264 22 6 -0.000000621 0.000071905 0.000156684 23 8 0.000032537 -0.000085098 -0.000084359 24 1 0.000017441 0.000028956 0.000025601 25 1 0.000028234 -0.000040291 0.000015569 26 1 -0.000035704 0.000032887 -0.000044244 27 1 0.000031923 -0.000013908 -0.000003756 28 1 0.000011825 -0.000026563 0.000017487 29 1 0.000007792 0.000033955 0.000011779 30 1 0.000119638 0.000014444 0.000046270 31 1 -0.000064573 -0.000009503 0.000011758 32 8 -0.001193497 -0.000709393 0.001979027 33 1 0.000460089 0.000293056 -0.000255737 34 8 -0.000219214 0.000718346 -0.000895185 35 1 -0.000018708 0.000557325 0.000553776 36 8 0.000226030 0.000066392 -0.000588528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979027 RMS 0.000339463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529886 RMS 0.000334989 Search for a local minimum. Step number 20 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 19 20 DE= 1.78D-04 DEPred=-3.06D-04 R=-5.82D-01 Trust test=-5.82D-01 RLast= 4.50D-01 DXMaxT set to 5.99D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00193 0.00266 0.00501 0.00698 Eigenvalues --- 0.00856 0.00957 0.01086 0.01345 0.01406 Eigenvalues --- 0.01473 0.01502 0.01640 0.01772 0.02115 Eigenvalues --- 0.02443 0.02888 0.03164 0.03681 0.04080 Eigenvalues --- 0.04487 0.05202 0.05290 0.05434 0.05559 Eigenvalues --- 0.05861 0.05930 0.06148 0.06400 0.06826 Eigenvalues --- 0.07234 0.07253 0.07378 0.07683 0.08221 Eigenvalues --- 0.09042 0.11284 0.11835 0.12906 0.13531 Eigenvalues --- 0.13643 0.15070 0.15639 0.15984 0.15999 Eigenvalues --- 0.16002 0.16019 0.16048 0.16133 0.16383 Eigenvalues --- 0.17064 0.17236 0.18588 0.20455 0.21092 Eigenvalues --- 0.22130 0.23052 0.23381 0.24177 0.24996 Eigenvalues --- 0.25038 0.25073 0.25406 0.26808 0.29438 Eigenvalues --- 0.29786 0.30191 0.31389 0.32893 0.33066 Eigenvalues --- 0.34057 0.34096 0.34161 0.34234 0.34244 Eigenvalues --- 0.34275 0.34303 0.34355 0.34438 0.34572 Eigenvalues --- 0.36509 0.37024 0.38854 0.40015 0.40925 Eigenvalues --- 0.42082 0.42566 0.43197 0.44146 0.44960 Eigenvalues --- 0.45895 0.47651 0.47887 0.48626 0.51226 Eigenvalues --- 0.52056 0.53017 0.55638 0.62451 0.77198 Eigenvalues --- 0.90124 0.91851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.52183045D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30626 0.69374 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06000730 RMS(Int)= 0.03806356 Iteration 2 RMS(Cart)= 0.02406117 RMS(Int)= 0.01237559 Iteration 3 RMS(Cart)= 0.01150450 RMS(Int)= 0.00056630 Iteration 4 RMS(Cart)= 0.00058333 RMS(Int)= 0.00007781 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00007780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02130 -0.00117 -0.00042 0.00232 0.00190 3.02319 R2 3.06222 -0.00018 -0.00266 -0.00409 -0.00675 3.05547 R3 3.06878 0.00077 0.00044 0.00488 0.00532 3.07410 R4 2.78437 0.00006 -0.00012 -0.00097 -0.00108 2.78329 R5 2.72214 0.00036 0.00046 -0.00040 0.00005 2.72220 R6 2.87795 -0.00004 0.00110 -0.00133 -0.00023 2.87772 R7 2.07018 0.00005 -0.00034 -0.00082 -0.00116 2.06902 R8 2.07071 -0.00004 0.00037 0.00031 0.00068 2.07139 R9 2.71537 -0.00027 -0.00175 0.00304 0.00130 2.71666 R10 2.90704 0.00013 -0.00033 -0.00225 -0.00257 2.90447 R11 2.06758 0.00002 -0.00016 0.00004 -0.00013 2.06745 R12 2.67348 -0.00019 0.00063 -0.00199 -0.00137 2.67212 R13 2.79324 0.00001 0.00060 0.00295 0.00355 2.79680 R14 2.90295 -0.00005 0.00111 0.00102 0.00213 2.90508 R15 2.06539 0.00001 -0.00024 0.00095 0.00071 2.06610 R16 2.61336 -0.00012 -0.00083 0.00116 0.00031 2.61367 R17 2.63117 0.00000 0.00075 -0.00282 -0.00208 2.62908 R18 2.55947 -0.00010 0.00059 -0.00011 0.00047 2.55994 R19 2.04538 -0.00000 0.00009 -0.00080 -0.00071 2.04467 R20 2.76168 -0.00008 -0.00037 0.00082 0.00047 2.76214 R21 2.83827 -0.00003 -0.00010 0.00008 -0.00003 2.83824 R22 2.31048 0.00002 -0.00015 0.00034 0.00019 2.31067 R23 2.66237 0.00016 0.00171 -0.00165 0.00008 2.66245 R24 2.61162 -0.00012 -0.00113 0.00070 -0.00042 2.61120 R25 1.91607 -0.00005 -0.00004 0.00010 0.00007 1.91613 R26 2.31321 0.00003 0.00014 0.00121 0.00135 2.31456 R27 2.07121 0.00005 0.00013 -0.00066 -0.00053 2.07067 R28 2.06757 0.00002 0.00003 -0.00033 -0.00029 2.06728 R29 2.07158 0.00000 -0.00003 0.00051 0.00048 2.07206 R30 2.89646 -0.00001 0.00030 -0.00131 -0.00101 2.89545 R31 2.07187 0.00001 -0.00002 -0.00002 -0.00005 2.07182 R32 2.06466 0.00002 -0.00007 -0.00081 -0.00088 2.06378 R33 2.68771 -0.00009 -0.00043 0.00149 0.00106 2.68877 R34 2.07972 -0.00000 0.00034 -0.00008 0.00026 2.07998 R35 1.83348 0.00003 -0.00008 -0.00006 -0.00013 1.83334 R36 1.83557 0.00001 0.00003 0.00001 0.00004 1.83561 R37 1.83620 0.00010 -0.00021 0.00135 0.00115 1.83735 A1 1.77411 -0.00253 -0.01089 -0.00411 -0.01466 1.75946 A2 1.83034 -0.00033 0.00353 0.03731 0.04085 1.87120 A3 2.00187 0.00142 0.00331 -0.03105 -0.02763 1.97425 A4 1.77974 0.00222 0.00299 -0.03666 -0.03339 1.74635 A5 2.04088 0.00012 0.00444 0.03823 0.04265 2.08353 A6 2.00500 -0.00102 -0.00399 -0.00318 -0.00689 1.99810 A7 2.12931 -0.00016 0.00059 0.00207 0.00267 2.13198 A8 1.87931 0.00004 0.00144 -0.00382 -0.00237 1.87694 A9 1.91624 0.00002 -0.00200 0.00287 0.00087 1.91712 A10 1.90236 -0.00000 0.00110 -0.00084 0.00026 1.90261 A11 1.93562 -0.00011 0.00264 -0.00089 0.00175 1.93737 A12 1.92718 0.00004 -0.00225 0.00259 0.00034 1.92752 A13 1.90282 0.00000 -0.00094 0.00008 -0.00086 1.90196 A14 1.92495 -0.00009 0.00416 -0.00424 -0.00009 1.92486 A15 1.96766 -0.00003 -0.00444 0.00739 0.00294 1.97061 A16 1.91162 0.00006 0.00109 -0.00143 -0.00035 1.91127 A17 1.85448 0.00006 -0.00061 -0.00117 -0.00176 1.85272 A18 1.88048 -0.00001 -0.00210 -0.00062 -0.00272 1.87776 A19 1.92212 0.00001 0.00196 -0.00028 0.00168 1.92380 A20 1.93856 -0.00000 0.00151 0.00112 0.00266 1.94122 A21 1.90106 -0.00020 -0.00005 0.00063 0.00058 1.90164 A22 1.85291 0.00007 0.00175 0.00016 0.00191 1.85482 A23 1.92510 0.00007 -0.00253 -0.00237 -0.00491 1.92020 A24 1.98688 0.00005 0.00066 -0.00233 -0.00167 1.98521 A25 1.85904 0.00004 -0.00177 0.00321 0.00145 1.86049 A26 1.93919 -0.00003 0.00179 0.00055 0.00234 1.94152 A27 2.13728 -0.00026 -0.00063 0.00377 0.00341 2.14069 A28 2.01647 0.00017 0.00014 -0.00354 -0.00313 2.01333 A29 2.12933 0.00009 -0.00075 0.00029 -0.00023 2.12910 A30 2.15308 0.00002 0.00117 -0.00149 -0.00035 2.15273 A31 1.99394 0.00009 0.00186 -0.00092 0.00095 1.99488 A32 2.13602 -0.00011 -0.00311 0.00261 -0.00050 2.13553 A33 2.07284 -0.00001 -0.00102 0.00085 -0.00015 2.07268 A34 2.15212 -0.00018 -0.00009 0.00047 0.00037 2.15249 A35 2.05819 0.00019 0.00113 -0.00133 -0.00020 2.05799 A36 2.19635 0.00007 0.00125 -0.00083 0.00040 2.19675 A37 1.98639 -0.00003 -0.00002 0.00019 0.00021 1.98660 A38 2.10044 -0.00003 -0.00123 0.00064 -0.00061 2.09983 A39 2.23869 0.00004 -0.00055 -0.00109 -0.00134 2.23734 A40 2.03020 -0.00006 -0.00224 0.00183 -0.00014 2.03005 A41 2.01371 0.00002 0.00050 -0.00013 0.00063 2.01434 A42 1.98557 -0.00010 -0.00031 0.00182 0.00150 1.98707 A43 2.14223 -0.00001 -0.00060 -0.00064 -0.00123 2.14099 A44 2.15536 0.00012 0.00091 -0.00118 -0.00027 2.15509 A45 1.93457 -0.00005 -0.00054 -0.00190 -0.00244 1.93213 A46 1.93540 -0.00015 0.00058 0.00120 0.00178 1.93718 A47 1.93852 0.00003 -0.00024 0.00059 0.00035 1.93887 A48 1.89857 0.00014 0.00026 0.00078 0.00104 1.89962 A49 1.85943 -0.00000 -0.00006 -0.00000 -0.00006 1.85937 A50 1.89512 0.00004 -0.00002 -0.00069 -0.00072 1.89441 A51 1.78488 -0.00004 0.00307 0.00102 0.00409 1.78896 A52 1.91833 -0.00001 0.00124 -0.00148 -0.00023 1.91810 A53 1.95540 0.00003 -0.00118 -0.00069 -0.00188 1.95352 A54 1.93132 -0.00003 -0.00029 -0.00003 -0.00032 1.93101 A55 1.98555 0.00004 -0.00095 0.00193 0.00098 1.98653 A56 1.88715 0.00000 -0.00162 -0.00077 -0.00239 1.88476 A57 1.78194 -0.00011 -0.00062 0.00202 0.00141 1.78335 A58 1.85795 0.00005 0.00158 -0.00162 -0.00004 1.85791 A59 1.95446 0.00005 -0.00075 0.00034 -0.00041 1.95405 A60 1.96425 0.00006 0.00168 -0.00092 0.00075 1.96499 A61 1.96155 -0.00003 -0.00178 0.00167 -0.00011 1.96144 A62 1.93607 -0.00002 0.00002 -0.00140 -0.00138 1.93469 A63 1.88592 0.00004 -0.00012 -0.00117 -0.00129 1.88463 A64 1.93365 -0.00003 0.00745 0.02167 0.02912 1.96277 A65 1.90726 0.00028 0.00447 -0.01155 -0.00708 1.90017 D1 1.03375 0.00079 -0.03009 0.01431 -0.01597 1.01777 D2 -0.81447 -0.00066 -0.03065 0.04425 0.01362 -0.80085 D3 -3.03029 -0.00005 -0.03049 0.04051 0.01019 -3.02010 D4 2.74780 0.00047 0.12902 0.35378 0.48256 -3.05282 D5 -1.64773 0.00003 0.13043 0.38169 0.51242 -1.13530 D6 0.55424 0.00053 0.13048 0.37308 0.50350 1.05773 D7 -2.01348 -0.00055 0.06312 0.20139 0.26419 -1.74929 D8 2.42565 0.00152 0.07279 0.20711 0.28027 2.70592 D9 0.20042 0.00035 0.06743 0.18807 0.25545 0.45587 D10 -2.88736 0.00015 -0.05065 0.07979 0.02913 -2.85822 D11 -0.77828 0.00006 -0.04774 0.07807 0.03033 -0.74795 D12 1.30491 0.00008 -0.04941 0.07937 0.02996 1.33487 D13 1.04216 -0.00008 -0.01713 0.02707 0.00992 1.05208 D14 3.11192 -0.00008 -0.01798 0.02752 0.00955 3.12147 D15 -1.02461 -0.00004 -0.01775 0.03126 0.01351 -1.01110 D16 -1.05472 -0.00007 -0.01716 0.02648 0.00931 -1.04541 D17 1.01504 -0.00007 -0.01801 0.02693 0.00894 1.02398 D18 -3.12148 -0.00004 -0.01777 0.03067 0.01290 -3.10858 D19 3.11726 -0.00003 -0.01622 0.02524 0.00900 3.12626 D20 -1.09617 -0.00003 -0.01707 0.02569 0.00863 -1.08754 D21 1.05049 0.00000 -0.01683 0.02943 0.01260 1.06308 D22 1.99606 -0.00006 -0.02860 0.00429 -0.02432 1.97175 D23 -0.14168 -0.00001 -0.02524 -0.00150 -0.02674 -0.16842 D24 -2.20138 -0.00005 -0.02616 -0.00027 -0.02643 -2.22781 D25 -1.64406 0.00012 0.00874 0.00000 0.00874 -1.63531 D26 2.57664 0.00008 0.00651 0.00077 0.00729 2.58392 D27 0.45798 0.00004 0.00591 0.00334 0.00925 0.46722 D28 0.46642 0.00003 0.01085 -0.00163 0.00920 0.47562 D29 -1.59607 -0.00001 0.00862 -0.00087 0.00775 -1.58833 D30 2.56845 -0.00005 0.00802 0.00171 0.00971 2.57816 D31 2.49834 0.00005 0.00903 -0.00315 0.00587 2.50421 D32 0.43585 0.00001 0.00680 -0.00238 0.00442 0.44027 D33 -1.68281 -0.00003 0.00619 0.00019 0.00638 -1.67643 D34 -2.39428 -0.00002 0.02704 0.00677 0.03380 -2.36048 D35 -0.24803 -0.00003 0.02885 0.00442 0.03327 -0.21476 D36 1.85445 0.00002 0.03063 0.00386 0.03450 1.88895 D37 0.30358 -0.00003 0.02796 -0.07737 -0.04942 0.25416 D38 -2.85364 -0.00002 -0.00633 -0.03954 -0.04587 -2.89950 D39 -1.76017 -0.00001 0.02537 -0.07654 -0.05118 -1.81134 D40 1.36581 -0.00000 -0.00892 -0.03871 -0.04763 1.31818 D41 2.37981 -0.00004 0.02396 -0.07806 -0.05410 2.32570 D42 -0.77740 -0.00003 -0.01033 -0.04023 -0.05056 -0.82796 D43 0.53142 0.00006 -0.02037 -0.00537 -0.02575 0.50567 D44 -1.52044 0.00012 -0.02220 -0.00522 -0.02742 -1.54786 D45 2.66421 0.00009 -0.02023 -0.00279 -0.02302 2.64118 D46 2.62259 -0.00011 -0.01886 -0.00586 -0.02472 2.59787 D47 0.57073 -0.00005 -0.02069 -0.00571 -0.02639 0.54434 D48 -1.52780 -0.00008 -0.01872 -0.00328 -0.02200 -1.54980 D49 -1.56191 -0.00005 -0.01938 -0.00291 -0.02229 -1.58421 D50 2.66941 0.00001 -0.02121 -0.00276 -0.02397 2.64545 D51 0.57088 -0.00001 -0.01924 -0.00033 -0.01957 0.55131 D52 3.13170 0.00001 -0.02557 0.02783 0.00225 3.13395 D53 -0.02808 -0.00003 -0.02980 0.03976 0.00996 -0.01812 D54 0.00673 -0.00001 0.01088 -0.01239 -0.00151 0.00522 D55 3.13013 -0.00004 0.00665 -0.00046 0.00621 3.13634 D56 3.13168 0.00003 0.01138 -0.01730 -0.00591 3.12576 D57 -0.01828 -0.00000 0.01176 -0.01782 -0.00604 -0.02433 D58 -0.02546 0.00004 -0.02274 0.02038 -0.00236 -0.02781 D59 3.10777 0.00000 -0.02235 0.01986 -0.00249 3.10528 D60 0.00558 -0.00002 -0.00506 0.00226 -0.00280 0.00278 D61 3.13776 -0.00003 -0.00046 0.00193 0.00149 3.13925 D62 -3.11637 0.00001 -0.00056 -0.01058 -0.01114 -3.12751 D63 0.01580 0.00000 0.00404 -0.01090 -0.00685 0.00896 D64 -3.13761 -0.00004 0.00806 -0.00075 0.00733 -3.13027 D65 0.00246 0.00002 0.01208 -0.00188 0.01022 0.01268 D66 0.01289 -0.00003 0.00370 -0.00045 0.00327 0.01617 D67 -3.13023 0.00003 0.00773 -0.00158 0.00616 -3.12407 D68 2.15936 0.00002 -0.00495 0.04947 0.04452 2.20388 D69 0.04869 -0.00003 -0.00532 0.04896 0.04364 0.09233 D70 -2.06027 0.00000 -0.00552 0.04863 0.04310 -2.01717 D71 -0.99158 0.00001 -0.00039 0.04917 0.04877 -0.94280 D72 -3.10225 -0.00004 -0.00075 0.04865 0.04790 -3.05435 D73 1.07198 -0.00001 -0.00096 0.04832 0.04736 1.11934 D74 -0.02546 0.00001 -0.02854 0.01283 -0.01571 -0.04117 D75 -3.12804 -0.00004 0.01365 -0.00747 0.00621 -3.12183 D76 3.11470 0.00007 -0.02477 0.01177 -0.01300 3.10170 D77 0.01212 0.00002 0.01742 -0.00854 0.00892 0.02104 D78 0.03655 -0.00004 0.03357 -0.02175 0.01182 0.04837 D79 -3.09661 -0.00001 0.03319 -0.02123 0.01196 -3.08465 D80 3.13944 0.00001 -0.00842 -0.00157 -0.00995 3.12949 D81 0.00629 0.00004 -0.00879 -0.00104 -0.00981 -0.00352 D82 -0.59222 0.00001 0.00542 0.00361 0.00902 -0.58320 D83 1.39292 0.00003 0.00761 0.00246 0.01006 1.40299 D84 -2.68930 0.00003 0.00754 0.00118 0.00871 -2.68059 D85 1.45034 -0.00003 0.00837 0.00243 0.01080 1.46113 D86 -2.84771 -0.00001 0.01056 0.00128 0.01184 -2.83587 D87 -0.64675 -0.00001 0.01050 -0.00000 0.01049 -0.63625 D88 -2.70431 -0.00002 0.00536 0.00279 0.00814 -2.69618 D89 -0.71917 -0.00000 0.00755 0.00164 0.00918 -0.70999 D90 1.48179 0.00000 0.00748 0.00036 0.00783 1.48962 D91 2.99590 -0.00003 -0.00842 -0.02198 -0.03040 2.96550 D92 1.05770 0.00004 -0.00937 -0.02303 -0.03240 1.02530 D93 -1.15694 0.00004 -0.00832 -0.02341 -0.03173 -1.18867 Item Value Threshold Converged? Maximum Force 0.002530 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.657554 0.001800 NO RMS Displacement 0.076219 0.001200 NO Predicted change in Energy=-6.425413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.206599 0.032584 -0.049083 2 8 0 0.195182 0.242006 1.536916 3 6 0 1.406191 0.257669 2.316864 4 6 0 1.014748 0.067193 3.776141 5 8 0 0.338886 -1.189524 3.950942 6 6 0 1.110812 -2.081824 4.730298 7 7 0 1.089488 -3.417890 4.093999 8 6 0 0.660612 -3.618802 2.794518 9 6 0 0.643301 -4.833751 2.195589 10 6 0 1.095850 -5.998248 2.954274 11 8 0 1.145318 -7.147795 2.540490 12 7 0 1.494557 -5.699076 4.272054 13 6 0 1.546448 -4.463927 4.889344 14 8 0 1.963766 -4.294896 6.028395 15 1 0 1.832562 -6.477451 4.827059 16 6 0 0.174767 -5.052026 0.785400 17 1 0 0.938340 -5.576759 0.200348 18 1 0 -0.052895 -4.100327 0.296337 19 1 0 -0.723540 -5.680295 0.760907 20 1 0 0.326835 -2.720632 2.291936 21 6 0 2.515471 -1.464702 4.827174 22 6 0 2.226286 0.036242 4.721402 23 8 0 1.789944 0.596894 5.954178 24 1 0 2.483284 0.443218 6.615148 25 1 0 3.079885 0.599919 4.315033 26 1 0 3.129539 -1.800346 3.983216 27 1 0 3.024369 -1.751879 5.749806 28 1 0 0.660941 -2.199912 5.719766 29 1 0 0.322000 0.859492 4.074985 30 1 0 2.074229 -0.542589 1.982095 31 1 0 1.907953 1.222262 2.177922 32 8 0 0.944927 -1.401582 -0.160272 33 1 0 1.113424 -1.661816 -1.080835 34 8 0 1.368133 0.997754 -0.653713 35 1 0 0.954140 1.800367 -1.013932 36 8 0 -1.118811 0.212628 -0.665663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.599806 0.000000 3 C 2.662215 1.440524 0.000000 4 C 3.909813 2.390895 1.522826 0.000000 5 O 4.184644 2.810241 2.429757 1.437597 0.000000 6 C 5.303848 4.054165 3.374187 2.353278 1.414024 7 N 5.463551 4.553383 4.094905 3.500347 2.355734 8 C 4.650249 4.087056 3.976314 3.830869 2.709653 9 C 5.376847 5.137896 5.149686 5.162884 4.056393 10 C 6.795724 6.462266 6.295960 6.121407 4.968921 11 O 7.690574 7.517918 7.413432 7.321198 6.175816 12 N 7.292667 6.668269 6.270039 5.807410 4.666342 13 C 6.811892 5.933844 5.378736 4.696060 3.613934 14 O 7.664884 6.624557 5.900186 5.000110 4.074234 15 H 8.294641 7.658796 7.200327 6.678743 5.564244 16 C 5.152731 5.347145 5.661682 5.988030 4.996650 17 H 5.662367 6.016372 6.224073 6.681792 5.802942 18 H 4.155431 4.522879 5.020318 5.533274 4.688539 19 H 5.844505 6.043169 6.497398 6.719145 5.610000 20 H 3.615940 3.060165 3.167950 3.232346 2.257595 21 C 5.599164 4.372916 3.240173 2.388209 2.362420 22 C 5.180412 3.782681 2.550174 1.536977 2.378737 23 O 6.234145 4.709715 3.673199 2.371783 3.051199 24 H 7.054352 5.573539 4.435065 3.218377 3.789760 25 H 5.255773 4.020889 2.628890 2.199771 3.293591 26 H 5.306849 4.331979 3.159444 2.828945 2.856903 27 H 6.689637 5.452368 4.294400 3.353051 3.280849 28 H 6.202425 4.865813 4.263197 3.007095 2.062363 29 H 4.207735 2.615181 2.151431 1.094050 2.052837 30 H 2.818608 2.084368 1.094878 2.170930 2.703017 31 H 3.044584 2.074940 1.096134 2.164787 3.379687 32 O 1.616887 2.478698 3.016966 4.202086 4.161050 33 H 2.181247 3.364569 3.913374 5.156494 5.112901 34 O 1.626742 2.597272 3.061618 4.540312 5.200614 35 H 2.148210 3.084044 3.698442 5.094347 5.828204 36 O 1.472854 2.564916 3.908086 4.929792 5.040233 6 7 8 9 10 6 C 0.000000 7 N 1.480001 0.000000 8 C 2.512414 1.383094 0.000000 9 C 3.770466 2.409918 1.354665 0.000000 10 C 4.300333 2.820862 2.424194 1.461663 0.000000 11 O 5.519104 4.040878 3.571171 2.392860 1.222752 12 N 3.666301 2.323703 2.684421 2.405230 1.408905 13 C 2.426827 1.391251 2.426363 2.865093 2.510314 14 O 2.703751 2.296821 3.551517 4.089546 3.620070 15 H 4.455538 3.232715 3.698183 3.322758 2.068744 16 C 5.025982 3.801833 2.515299 1.501932 2.539241 17 H 5.724052 4.454670 3.261970 2.149441 2.790443 18 H 5.008849 4.024052 2.642322 2.151687 3.462131 19 H 5.663029 4.417584 3.209549 2.154810 2.867426 20 H 2.639754 2.077315 1.081992 2.138856 3.431158 21 C 1.537300 2.527038 3.494616 4.666986 5.106479 22 C 2.393860 3.690119 4.418548 5.709852 6.388717 23 O 3.022356 4.479888 5.388037 6.703259 7.278537 24 H 3.436885 4.817366 5.866801 7.124917 7.537868 25 H 3.352825 4.489246 5.095336 6.320898 7.023095 26 H 2.170857 2.605865 3.288675 4.310282 4.776714 27 H 2.193162 3.043198 4.219772 5.272559 5.437448 28 H 1.093333 2.076112 3.251204 4.399687 4.718522 29 H 3.114964 4.345733 4.670051 6.004030 6.991669 30 H 3.293939 3.700975 3.481585 4.528488 5.627307 31 H 4.250534 5.086477 5.037058 6.186675 7.307394 32 O 4.940437 4.710119 3.705089 4.173828 5.554504 33 H 5.826292 5.464731 4.364997 4.584446 5.923433 34 O 6.207865 6.489709 5.805469 6.530723 7.876278 35 H 6.934849 7.303389 6.630071 7.376257 8.751293 36 O 6.273127 6.380566 5.460682 6.062816 7.522210 11 12 13 14 15 11 O 0.000000 12 N 2.284528 0.000000 13 C 3.589035 1.381786 0.000000 14 O 4.579778 2.297088 1.224811 0.000000 15 H 2.479932 1.013975 2.034703 2.494788 0.000000 16 C 2.900786 3.783817 4.366889 5.591310 4.595119 17 H 2.826174 4.111342 4.857456 6.054817 4.797639 18 H 3.969761 4.555977 4.877070 6.079577 5.452807 19 H 2.968687 4.153126 4.865839 6.073497 4.868542 20 H 4.509043 3.762389 3.357538 4.372525 4.775746 21 C 6.277245 4.390940 3.152495 3.123669 5.059053 22 C 7.585200 5.799243 4.554329 4.531656 6.526437 23 O 8.488170 6.523499 5.177362 4.895440 7.163698 24 H 8.718742 6.647966 5.285464 4.802489 7.177489 25 H 8.180380 6.495572 5.322010 5.304766 7.204661 26 H 5.883349 4.237534 3.228298 3.429951 4.926411 27 H 6.553354 4.483798 3.206220 2.769373 4.960130 28 H 5.901184 3.877491 2.568947 2.486275 4.524042 29 H 8.194460 6.665474 5.522793 5.751428 7.528488 30 H 6.693537 5.671798 4.909943 5.519470 6.585956 31 H 8.412546 7.243011 6.309932 6.728171 8.143046 32 O 6.352420 6.198070 5.936195 6.907163 7.171179 33 H 6.573506 6.715516 6.609265 7.628718 7.655764 34 O 8.752288 8.314247 7.783780 8.545027 9.280800 35 H 9.630164 9.191047 8.627913 9.368348 10.169123 36 O 8.341554 8.133817 7.735107 8.638892 9.145367 16 17 18 19 20 16 C 0.000000 17 H 1.095753 0.000000 18 H 1.093958 1.780903 0.000000 19 H 1.096485 1.756927 1.778171 0.000000 20 H 2.779959 3.592513 2.455640 3.493844 0.000000 21 C 5.889289 6.387792 5.837081 6.693052 3.576999 22 C 6.752133 7.321511 6.472022 7.554190 4.136493 23 O 7.825302 8.482087 7.580970 8.525888 5.153512 24 H 8.337440 8.931777 8.185559 9.058326 5.774978 25 H 7.269284 7.724520 6.932282 8.157140 4.764269 26 H 5.434162 5.776914 5.386174 6.346928 3.400368 27 H 6.607308 7.055332 6.687681 7.373492 4.491329 28 H 5.720042 6.476421 5.790917 6.214510 3.483216 29 H 6.766763 7.537773 6.246481 7.405746 3.999572 30 H 5.037366 5.459647 4.474811 5.976190 2.809495 31 H 6.656556 7.146863 5.976223 7.521834 4.249629 32 O 3.848790 4.190728 2.913308 4.683988 2.852237 33 H 3.982140 4.122969 3.033685 4.786923 3.621519 34 O 6.332061 6.643671 5.377020 7.139508 4.856701 35 H 7.127433 7.476411 6.127733 7.869242 5.635752 36 O 5.612085 6.204744 4.545679 6.076008 4.409228 21 22 23 24 25 21 C 0.000000 22 C 1.532204 0.000000 23 O 2.459005 1.422836 0.000000 24 H 2.614965 1.953958 0.970164 0.000000 25 H 2.200797 1.100680 2.085846 2.381390 0.000000 26 H 1.096360 2.175740 3.380233 3.518280 2.423601 27 H 1.092106 2.211771 2.661261 2.420752 2.755469 28 H 2.185529 2.906445 3.025181 3.332983 3.957729 29 H 3.283136 2.172994 2.398996 3.361080 2.780456 30 H 3.023155 2.803920 4.142062 4.754400 2.785546 31 H 3.821962 2.824406 3.829506 4.541683 2.515548 32 O 5.229265 5.247853 6.488024 7.188612 5.347187 33 H 6.075292 6.147180 7.419627 8.095421 6.172342 34 O 6.117206 5.527458 6.633464 7.374783 5.270371 35 H 6.871459 6.133885 7.120497 7.898291 5.861548 36 O 6.796521 6.343599 7.240912 8.126405 6.525824 26 27 28 29 30 26 H 0.000000 27 H 1.770382 0.000000 28 H 3.044543 2.405707 0.000000 29 H 3.868519 4.114253 3.490005 0.000000 30 H 2.588459 4.069495 4.326001 3.068604 0.000000 31 H 3.726597 4.780194 5.080450 2.499140 1.783450 32 O 4.701067 6.275015 5.940777 4.841271 2.569617 33 H 5.452387 7.093482 6.836846 5.793603 3.399612 34 O 5.695000 7.163006 7.165642 4.845008 3.133483 35 H 6.532150 7.915330 7.837786 5.213629 3.964873 36 O 6.611552 7.885649 7.054188 4.996810 4.216216 31 32 33 34 35 31 H 0.000000 32 O 3.644054 0.000000 33 H 4.423650 0.971365 0.000000 34 O 2.891361 2.485840 2.705664 0.000000 35 H 3.381109 3.313804 3.466490 0.972284 0.000000 36 O 4.273949 2.668353 2.944279 2.607960 2.634261 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.334171 -1.209209 -0.077447 2 8 0 2.657603 0.165762 -0.536892 3 6 0 2.096191 1.097161 0.407788 4 6 0 1.203159 2.055882 -0.368322 5 8 0 0.148423 1.333133 -1.025473 6 6 0 -1.113124 1.653642 -0.472988 7 7 0 -1.881860 0.404800 -0.273384 8 6 0 -1.295794 -0.847241 -0.316651 9 6 0 -1.984190 -1.998520 -0.127487 10 6 0 -3.420552 -1.924279 0.132916 11 8 0 -4.162524 -2.875468 0.332512 12 7 0 -3.930695 -0.610989 0.138976 13 6 0 -3.239766 0.574672 -0.022756 14 8 0 -3.764679 1.678557 0.055126 15 1 0 -4.921081 -0.514398 0.333784 16 6 0 -1.348000 -3.358141 -0.177428 17 1 0 -1.568684 -3.922850 0.735303 18 1 0 -0.262749 -3.279110 -0.290244 19 1 0 -1.743329 -3.948269 -1.012738 20 1 0 -0.234289 -0.834963 -0.525844 21 6 0 -0.830887 2.421506 0.828557 22 6 0 0.513965 3.093267 0.532314 23 8 0 0.374457 4.274914 -0.247885 24 1 0 -0.197788 4.889098 0.238461 25 1 0 1.092804 3.293691 1.446793 26 1 0 -0.735641 1.717771 1.663836 27 1 0 -1.631417 3.124295 1.069255 28 1 0 -1.685787 2.263812 -1.176640 29 1 0 1.791617 2.558077 -1.141926 30 1 0 1.523578 0.555820 1.167934 31 1 0 2.910498 1.643869 0.897199 32 8 0 2.104045 -1.904799 0.708217 33 1 0 2.360422 -2.739016 1.134717 34 8 0 4.314741 -0.868284 1.174968 35 1 0 5.230357 -0.815424 0.852186 36 8 0 3.985532 -1.931144 -1.183719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3530948 0.2019669 0.1363179 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2009.7697406293 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001778 0.001192 -0.000755 Ang= -0.26 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84054339 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001510759 0.000094905 0.000080303 2 8 0.001677204 -0.000113528 -0.001365053 3 6 0.000186356 -0.000096040 0.000134039 4 6 -0.000512138 -0.000710299 0.000154276 5 8 0.000143427 0.000401294 -0.000234515 6 6 -0.000302447 0.000717408 -0.000239783 7 7 0.000255801 -0.000040702 0.000043565 8 6 0.000202592 0.000125724 -0.000192477 9 6 0.000367300 -0.000192313 0.000202757 10 6 -0.000749784 -0.000057489 -0.000232395 11 8 0.000089317 0.000020937 0.000095980 12 7 0.000665040 0.000396024 -0.000009785 13 6 0.000200161 -0.000434946 0.000648193 14 8 -0.000334204 -0.000031275 -0.000178304 15 1 -0.000212956 0.000041428 0.000025757 16 6 -0.000163456 0.000397251 -0.000295413 17 1 0.000083089 -0.000184181 0.000014907 18 1 -0.000117902 0.000005249 0.000224010 19 1 0.000085912 -0.000127464 -0.000021157 20 1 -0.000278712 -0.000050791 0.000036923 21 6 -0.000024566 -0.000448431 -0.000211735 22 6 -0.000029224 0.000466927 0.000529443 23 8 0.000027797 -0.000424408 -0.000293204 24 1 0.000077519 0.000190911 0.000089140 25 1 0.000097664 -0.000144664 0.000045776 26 1 -0.000098610 0.000027069 -0.000059241 27 1 0.000170991 0.000014805 0.000102401 28 1 0.000277924 -0.000139299 0.000014285 29 1 0.000084575 0.000040497 0.000037508 30 1 0.000154615 -0.000029222 -0.000089307 31 1 -0.000175178 0.000000756 0.000133624 32 8 -0.000624664 -0.001216526 0.001208910 33 1 -0.000288693 0.000377010 -0.000203904 34 8 -0.000841948 0.001518880 0.001435860 35 1 0.000615812 0.000359571 -0.000874301 36 8 0.000802147 -0.000755068 -0.000757082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677204 RMS 0.000478714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465616 RMS 0.000408676 Search for a local minimum. Step number 21 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 DE= -2.09D-04 DEPred=-6.43D-04 R= 3.25D-01 Trust test= 3.25D-01 RLast= 1.01D+00 DXMaxT set to 5.99D-01 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00096 0.00224 0.00394 0.00499 0.00703 Eigenvalues --- 0.00851 0.00969 0.01118 0.01346 0.01404 Eigenvalues --- 0.01480 0.01503 0.01639 0.01774 0.02116 Eigenvalues --- 0.02444 0.02934 0.03159 0.03678 0.04082 Eigenvalues --- 0.04473 0.05199 0.05286 0.05429 0.05553 Eigenvalues --- 0.05856 0.05944 0.06150 0.06411 0.06866 Eigenvalues --- 0.07228 0.07244 0.07389 0.07699 0.08237 Eigenvalues --- 0.09058 0.11278 0.11864 0.12860 0.13539 Eigenvalues --- 0.13649 0.15060 0.15640 0.15980 0.15987 Eigenvalues --- 0.16007 0.16015 0.16046 0.16193 0.16566 Eigenvalues --- 0.17183 0.17299 0.18613 0.20966 0.21097 Eigenvalues --- 0.22255 0.23069 0.23379 0.24166 0.24997 Eigenvalues --- 0.25049 0.25079 0.25409 0.26813 0.29456 Eigenvalues --- 0.29796 0.30213 0.31406 0.32892 0.33066 Eigenvalues --- 0.34058 0.34097 0.34161 0.34234 0.34243 Eigenvalues --- 0.34274 0.34305 0.34358 0.34440 0.34570 Eigenvalues --- 0.36509 0.36992 0.38898 0.39968 0.40936 Eigenvalues --- 0.42112 0.42564 0.43204 0.44151 0.44963 Eigenvalues --- 0.45944 0.47689 0.47910 0.48592 0.51223 Eigenvalues --- 0.52046 0.53016 0.55589 0.61104 0.77187 Eigenvalues --- 0.90135 0.91849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.41647327D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07702 1.33255 -0.27141 0.44434 -0.86037 RFO-DIIS coefs: 0.27787 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04576802 RMS(Int)= 0.01643078 Iteration 2 RMS(Cart)= 0.01532136 RMS(Int)= 0.00094520 Iteration 3 RMS(Cart)= 0.00097646 RMS(Int)= 0.00011513 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00011511 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02319 -0.00095 -0.00134 -0.00094 -0.00228 3.02092 R2 3.05547 0.00026 0.00374 0.00112 0.00486 3.06033 R3 3.07410 0.00074 -0.00421 0.00121 -0.00300 3.07110 R4 2.78329 -0.00050 0.00073 -0.00005 0.00068 2.78397 R5 2.72220 0.00040 -0.00021 0.00074 0.00053 2.72272 R6 2.87772 0.00030 0.00035 0.00006 0.00041 2.87814 R7 2.06902 0.00014 0.00078 -0.00007 0.00072 2.06974 R8 2.07139 -0.00010 -0.00037 -0.00018 -0.00055 2.07084 R9 2.71666 -0.00051 -0.00072 -0.00089 -0.00159 2.71508 R10 2.90447 0.00028 0.00128 0.00111 0.00236 2.90683 R11 2.06745 -0.00001 0.00004 0.00007 0.00010 2.06756 R12 2.67212 0.00009 0.00119 -0.00034 0.00089 2.67301 R13 2.79680 -0.00004 -0.00286 0.00076 -0.00210 2.79470 R14 2.90508 -0.00016 -0.00126 -0.00034 -0.00159 2.90349 R15 2.06610 -0.00009 -0.00049 0.00000 -0.00048 2.06562 R16 2.61367 0.00005 -0.00010 -0.00019 -0.00032 2.61335 R17 2.62908 0.00030 0.00133 0.00047 0.00178 2.63086 R18 2.55994 -0.00005 -0.00030 0.00007 -0.00022 2.55972 R19 2.04467 0.00003 0.00051 0.00002 0.00053 2.04520 R20 2.76214 -0.00016 -0.00028 -0.00035 -0.00062 2.76152 R21 2.83824 0.00010 -0.00003 0.00011 0.00008 2.83832 R22 2.31067 -0.00005 -0.00010 -0.00007 -0.00017 2.31049 R23 2.66245 0.00027 -0.00024 0.00092 0.00069 2.66314 R24 2.61120 -0.00022 0.00028 -0.00034 -0.00006 2.61113 R25 1.91613 -0.00009 -0.00005 -0.00002 -0.00007 1.91606 R26 2.31456 -0.00028 -0.00093 0.00005 -0.00089 2.31367 R27 2.07067 0.00014 0.00036 0.00006 0.00043 2.07110 R28 2.06728 -0.00007 0.00018 -0.00003 0.00015 2.06743 R29 2.07206 0.00000 -0.00028 -0.00002 -0.00030 2.07176 R30 2.89545 0.00002 0.00077 -0.00009 0.00064 2.89609 R31 2.07182 -0.00002 0.00002 -0.00002 0.00000 2.07182 R32 2.06378 0.00016 0.00059 0.00009 0.00068 2.06446 R33 2.68877 -0.00030 -0.00050 -0.00051 -0.00101 2.68776 R34 2.07998 -0.00001 -0.00012 -0.00003 -0.00015 2.07983 R35 1.83334 0.00009 0.00006 0.00009 0.00015 1.83350 R36 1.83561 0.00004 -0.00009 0.00018 0.00009 1.83570 R37 1.83735 0.00036 -0.00115 0.00046 -0.00069 1.83666 A1 1.75946 -0.00159 0.00695 -0.00042 0.00655 1.76601 A2 1.87120 -0.00192 -0.02782 -0.00365 -0.03146 1.83973 A3 1.97425 0.00228 0.02147 0.00193 0.02336 1.99760 A4 1.74635 0.00247 0.02574 0.00306 0.02878 1.77513 A5 2.08353 -0.00122 -0.02957 -0.00200 -0.03157 2.05196 A6 1.99810 -0.00032 0.00243 0.00070 0.00320 2.00130 A7 2.13198 -0.00012 -0.00210 0.00090 -0.00120 2.13078 A8 1.87694 0.00062 0.00160 0.00102 0.00262 1.87956 A9 1.91712 -0.00023 -0.00060 0.00025 -0.00035 1.91677 A10 1.90261 -0.00016 -0.00027 -0.00035 -0.00062 1.90200 A11 1.93737 -0.00002 -0.00118 0.00042 -0.00075 1.93661 A12 1.92752 -0.00032 -0.00021 -0.00105 -0.00126 1.92626 A13 1.90196 0.00010 0.00066 -0.00029 0.00036 1.90232 A14 1.92486 0.00031 0.00069 0.00008 0.00072 1.92557 A15 1.97061 -0.00032 -0.00247 -0.00027 -0.00285 1.96776 A16 1.91127 0.00001 0.00028 0.00008 0.00040 1.91167 A17 1.85272 0.00002 0.00108 0.00010 0.00135 1.85407 A18 1.87776 -0.00010 0.00145 0.00024 0.00164 1.87941 A19 1.92380 0.00008 -0.00081 -0.00021 -0.00103 1.92276 A20 1.94122 -0.00004 -0.00234 -0.00007 -0.00188 1.93933 A21 1.90164 0.00007 -0.00061 0.00058 -0.00013 1.90150 A22 1.85482 0.00014 -0.00143 0.00029 -0.00088 1.85394 A23 1.92020 0.00010 0.00301 0.00034 0.00328 1.92348 A24 1.98521 -0.00010 0.00159 -0.00038 0.00111 1.98632 A25 1.86049 -0.00013 -0.00087 -0.00063 -0.00144 1.85905 A26 1.94152 -0.00006 -0.00152 -0.00015 -0.00172 1.93980 A27 2.14069 -0.00005 -0.00243 -0.00016 -0.00223 2.13846 A28 2.01333 -0.00004 0.00153 0.00004 0.00192 2.01526 A29 2.12910 0.00009 -0.00022 0.00011 0.00022 2.12932 A30 2.15273 -0.00003 0.00011 0.00023 0.00034 2.15307 A31 1.99488 0.00007 -0.00068 0.00059 -0.00010 1.99478 A32 2.13553 -0.00004 0.00051 -0.00083 -0.00033 2.13520 A33 2.07268 0.00003 0.00009 -0.00013 0.00002 2.07271 A34 2.15249 -0.00023 -0.00023 -0.00037 -0.00061 2.15189 A35 2.05799 0.00020 0.00009 0.00049 0.00057 2.05856 A36 2.19675 0.00014 -0.00025 0.00040 0.00012 2.19688 A37 1.98660 -0.00002 -0.00019 -0.00003 -0.00014 1.98646 A38 2.09983 -0.00012 0.00042 -0.00037 0.00002 2.09985 A39 2.23734 0.00014 0.00001 0.00017 0.00092 2.23826 A40 2.03005 -0.00005 -0.00047 -0.00057 -0.00035 2.02970 A41 2.01434 -0.00007 -0.00138 0.00055 -0.00014 2.01420 A42 1.98707 -0.00020 -0.00092 -0.00030 -0.00122 1.98585 A43 2.14099 0.00005 0.00076 -0.00017 0.00059 2.14158 A44 2.15509 0.00015 0.00016 0.00046 0.00063 2.15572 A45 1.93213 -0.00005 0.00154 -0.00008 0.00146 1.93359 A46 1.93718 -0.00018 -0.00119 -0.00013 -0.00131 1.93587 A47 1.93887 0.00002 -0.00017 -0.00008 -0.00025 1.93862 A48 1.89962 0.00022 -0.00048 0.00023 -0.00025 1.89937 A49 1.85937 -0.00007 -0.00007 -0.00003 -0.00010 1.85927 A50 1.89441 0.00007 0.00039 0.00010 0.00049 1.89489 A51 1.78896 -0.00019 -0.00267 -0.00048 -0.00291 1.78605 A52 1.91810 0.00004 0.00064 -0.00044 0.00017 1.91827 A53 1.95352 0.00011 0.00091 0.00074 0.00153 1.95506 A54 1.93101 0.00015 0.00059 -0.00044 0.00009 1.93110 A55 1.98653 -0.00008 -0.00090 0.00026 -0.00071 1.98582 A56 1.88476 -0.00002 0.00131 0.00030 0.00165 1.88641 A57 1.78335 -0.00002 -0.00112 0.00000 -0.00099 1.78236 A58 1.85791 0.00006 -0.00001 0.00071 0.00070 1.85861 A59 1.95405 0.00000 0.00019 0.00017 0.00029 1.95433 A60 1.96499 -0.00005 -0.00024 -0.00016 -0.00042 1.96458 A61 1.96144 -0.00002 0.00010 -0.00065 -0.00059 1.96085 A62 1.93469 0.00004 0.00091 0.00001 0.00094 1.93563 A63 1.88463 0.00020 0.00052 0.00080 0.00132 1.88595 A64 1.96277 -0.00093 -0.01895 -0.00067 -0.01962 1.94315 A65 1.90017 0.00167 0.00447 0.00305 0.00752 1.90769 D1 1.01777 0.00076 0.00754 0.00140 0.00902 1.02679 D2 -0.80085 -0.00079 -0.01473 -0.00076 -0.01557 -0.81641 D3 -3.02010 -0.00051 -0.01150 -0.00023 -0.01173 -3.03183 D4 -3.05282 0.00085 -0.31546 0.00257 -0.31285 2.91751 D5 -1.13530 -0.00092 -0.33589 -0.00055 -0.33639 -1.47170 D6 1.05773 -0.00008 -0.33038 0.00164 -0.32884 0.72889 D7 -1.74929 -0.00118 -0.18235 0.00095 -0.18146 -1.93075 D8 2.70592 0.00014 -0.19132 0.00125 -0.18999 2.51593 D9 0.45587 0.00006 -0.17452 0.00109 -0.17346 0.28241 D10 -2.85822 -0.00010 -0.02485 0.00003 -0.02483 -2.88305 D11 -0.74795 0.00013 -0.02566 0.00131 -0.02435 -0.77230 D12 1.33487 0.00001 -0.02538 0.00089 -0.02449 1.31038 D13 1.05208 -0.00000 -0.00663 -0.00305 -0.00975 1.04233 D14 3.12147 0.00003 -0.00643 -0.00304 -0.00941 3.11207 D15 -1.01110 -0.00008 -0.00901 -0.00344 -0.01243 -1.02353 D16 -1.04541 -0.00010 -0.00621 -0.00424 -0.01052 -1.05593 D17 1.02398 -0.00007 -0.00601 -0.00423 -0.01018 1.01380 D18 -3.10858 -0.00018 -0.00859 -0.00463 -0.01321 -3.12179 D19 3.12626 0.00000 -0.00611 -0.00345 -0.00964 3.11662 D20 -1.08754 0.00003 -0.00591 -0.00344 -0.00929 -1.09683 D21 1.06308 -0.00007 -0.00849 -0.00384 -0.01232 1.05076 D22 1.97175 -0.00012 0.01345 0.00248 0.01596 1.98771 D23 -0.16842 0.00007 0.01539 0.00270 0.01816 -0.15026 D24 -2.22781 0.00002 0.01505 0.00277 0.01784 -2.20997 D25 -1.63531 -0.00015 -0.00507 -0.00145 -0.00648 -1.64180 D26 2.58392 -0.00010 -0.00429 -0.00156 -0.00585 2.57807 D27 0.46722 -0.00019 -0.00551 -0.00214 -0.00764 0.45959 D28 0.47562 0.00007 -0.00496 -0.00144 -0.00639 0.46924 D29 -1.58833 0.00011 -0.00418 -0.00155 -0.00575 -1.59408 D30 2.57816 0.00003 -0.00540 -0.00213 -0.00754 2.57062 D31 2.50421 -0.00000 -0.00306 -0.00121 -0.00422 2.49999 D32 0.44027 0.00004 -0.00228 -0.00132 -0.00359 0.43667 D33 -1.67643 -0.00004 -0.00350 -0.00190 -0.00537 -1.68181 D34 -2.36048 -0.00018 -0.02031 -0.00285 -0.02318 -2.38366 D35 -0.21476 -0.00018 -0.01961 -0.00280 -0.02245 -0.23721 D36 1.88895 -0.00012 -0.02063 -0.00262 -0.02322 1.86573 D37 0.25416 0.00000 0.03350 -0.00037 0.03323 0.28739 D38 -2.89950 0.00011 0.02803 -0.00115 0.02699 -2.87251 D39 -1.81134 -0.00015 0.03473 -0.00089 0.03374 -1.77761 D40 1.31818 -0.00005 0.02925 -0.00167 0.02750 1.34568 D41 2.32570 0.00008 0.03626 -0.00001 0.03623 2.36194 D42 -0.82796 0.00019 0.03078 -0.00079 0.03000 -0.79796 D43 0.50567 0.00019 0.01548 0.00176 0.01726 0.52293 D44 -1.54786 0.00010 0.01590 0.00272 0.01861 -1.52925 D45 2.64118 0.00003 0.01322 0.00215 0.01541 2.65659 D46 2.59787 0.00030 0.01470 0.00245 0.01715 2.61502 D47 0.54434 0.00022 0.01511 0.00340 0.01850 0.56284 D48 -1.54980 0.00014 0.01244 0.00284 0.01530 -1.53450 D49 -1.58421 0.00002 0.01357 0.00125 0.01479 -1.56942 D50 2.64545 -0.00007 0.01398 0.00221 0.01614 2.66159 D51 0.55131 -0.00014 0.01131 0.00165 0.01294 0.56425 D52 3.13395 0.00010 -0.00349 -0.00099 -0.00444 3.12951 D53 -0.01812 -0.00006 -0.00854 -0.00274 -0.01125 -0.02936 D54 0.00522 -0.00001 0.00233 -0.00016 0.00219 0.00741 D55 3.13634 -0.00017 -0.00272 -0.00191 -0.00462 3.13172 D56 3.12576 -0.00004 0.00342 0.00199 0.00547 3.13123 D57 -0.02433 0.00007 0.00412 0.00128 0.00545 -0.01888 D58 -0.02781 0.00006 -0.00199 0.00122 -0.00075 -0.02856 D59 3.10528 0.00017 -0.00130 0.00051 -0.00077 3.10451 D60 0.00278 0.00001 0.00143 -0.00056 0.00087 0.00366 D61 3.13925 -0.00007 -0.00048 -0.00157 -0.00204 3.13721 D62 -3.12751 0.00018 0.00688 0.00133 0.00822 -3.11929 D63 0.00896 0.00010 0.00496 0.00032 0.00530 0.01426 D64 -3.13027 -0.00002 -0.00191 -0.00179 -0.00368 -3.13395 D65 0.01268 -0.00006 -0.00494 0.00012 -0.00483 0.00785 D66 0.01617 0.00006 -0.00011 -0.00083 -0.00092 0.01525 D67 -3.12407 0.00002 -0.00314 0.00107 -0.00207 -3.12613 D68 2.20388 0.00005 -0.02927 -0.00137 -0.03064 2.17324 D69 0.09233 -0.00007 -0.02890 -0.00152 -0.03042 0.06191 D70 -2.01717 -0.00005 -0.02848 -0.00151 -0.02998 -2.04715 D71 -0.94280 -0.00003 -0.03115 -0.00238 -0.03353 -0.97633 D72 -3.05435 -0.00016 -0.03078 -0.00253 -0.03332 -3.08766 D73 1.11934 -0.00014 -0.03036 -0.00251 -0.03288 1.08646 D74 -0.04117 0.00012 0.00569 0.00112 0.00679 -0.03438 D75 -3.12183 -0.00011 -0.00092 -0.00208 -0.00293 -3.12476 D76 3.10170 0.00008 0.00283 0.00291 0.00571 3.10741 D77 0.02104 -0.00015 -0.00378 -0.00030 -0.00401 0.01703 D78 0.04837 -0.00012 -0.00229 -0.00178 -0.00406 0.04431 D79 -3.08465 -0.00023 -0.00300 -0.00106 -0.00404 -3.08869 D80 3.12949 0.00010 0.00415 0.00137 0.00558 3.13507 D81 -0.00352 -0.00001 0.00344 0.00209 0.00560 0.00208 D82 -0.58320 -0.00008 -0.00570 0.00004 -0.00574 -0.58894 D83 1.40299 -0.00005 -0.00642 0.00080 -0.00566 1.39733 D84 -2.68059 -0.00006 -0.00531 0.00016 -0.00520 -2.68579 D85 1.46113 -0.00007 -0.00612 -0.00093 -0.00707 1.45406 D86 -2.83587 -0.00004 -0.00684 -0.00017 -0.00698 -2.84285 D87 -0.63625 -0.00005 -0.00573 -0.00081 -0.00653 -0.64278 D88 -2.69618 -0.00005 -0.00461 -0.00068 -0.00535 -2.70153 D89 -0.70999 -0.00001 -0.00533 0.00008 -0.00526 -0.71525 D90 1.48962 -0.00003 -0.00422 -0.00056 -0.00480 1.48482 D91 2.96550 0.00008 0.01794 0.00134 0.01935 2.98485 D92 1.02530 0.00009 0.01937 0.00102 0.02033 1.04563 D93 -1.18867 0.00014 0.01870 0.00200 0.02070 -1.16797 Item Value Threshold Converged? Maximum Force 0.002466 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.399175 0.001800 NO RMS Displacement 0.050689 0.001200 NO Predicted change in Energy=-2.047506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.218288 0.081317 -0.056834 2 8 0 0.197432 0.244096 1.533321 3 6 0 1.406847 0.268965 2.316012 4 6 0 1.018836 0.061658 3.774140 5 8 0 0.348446 -1.198511 3.937907 6 6 0 1.118298 -2.086792 4.724728 7 7 0 1.087134 -3.428599 4.103683 8 6 0 0.688432 -3.633322 2.795397 9 6 0 0.666280 -4.852484 2.205525 10 6 0 1.078788 -6.018018 2.984543 11 8 0 1.116209 -7.171972 2.582189 12 7 0 1.453644 -5.713885 4.308565 13 6 0 1.509073 -4.475408 4.918764 14 8 0 1.900523 -4.304022 6.066113 15 1 0 1.761307 -6.493869 4.878686 16 6 0 0.227769 -5.073816 0.786143 17 1 0 1.008462 -5.587342 0.213449 18 1 0 -0.002391 -4.123328 0.295719 19 1 0 -0.661863 -5.713091 0.743511 20 1 0 0.376090 -2.734750 2.279328 21 6 0 2.525279 -1.475367 4.810028 22 6 0 2.235884 0.026552 4.714195 23 8 0 1.805972 0.579542 5.952065 24 1 0 2.509761 0.438760 6.604932 25 1 0 3.087722 0.591688 4.306378 26 1 0 3.129130 -1.807822 3.957478 27 1 0 3.043453 -1.766511 5.726658 28 1 0 0.673958 -2.193579 5.717692 29 1 0 0.325682 0.849527 4.083760 30 1 0 2.086001 -0.519889 1.975354 31 1 0 1.895569 1.241126 2.185917 32 8 0 0.982537 -1.337412 -0.217380 33 1 0 0.902190 -1.681713 -1.122168 34 8 0 1.347104 1.125362 -0.583015 35 1 0 0.914353 1.851936 -1.062021 36 8 0 -1.098660 0.223155 -0.701726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598600 0.000000 3 C 2.660504 1.440802 0.000000 4 C 3.913774 2.393588 1.523045 0.000000 5 O 4.196766 2.808194 2.429864 1.436756 0.000000 6 C 5.326729 4.057846 3.381532 2.351456 1.414498 7 N 5.512196 4.570232 4.119461 3.506445 2.355087 8 C 4.706888 4.107102 3.996720 3.836663 2.710946 9 C 5.446224 5.162055 5.175895 5.170459 4.056314 10 C 6.869667 6.488213 6.330933 6.131029 4.966885 11 O 7.770514 7.546015 7.451366 7.331823 6.173302 12 N 7.359835 6.691606 6.306104 5.816490 4.663417 13 C 6.869238 5.954439 5.412378 4.704833 3.612089 14 O 7.716967 6.643199 5.934575 5.008959 4.072150 15 H 8.365006 7.683576 7.240777 6.689261 5.560761 16 C 5.223609 5.370231 5.681200 5.993914 4.996615 17 H 5.729845 6.033697 6.235047 6.677562 5.793880 18 H 4.225166 4.543784 5.035848 5.536824 4.684354 19 H 5.915267 6.070442 6.522064 6.734775 5.621950 20 H 3.662347 3.076032 3.175864 3.235349 2.260902 21 C 5.606409 4.371754 3.242484 2.388489 2.361324 22 C 5.180387 3.784253 2.548990 1.538226 2.380299 23 O 6.235048 4.714363 3.671054 2.373002 3.056581 24 H 7.053917 5.577276 4.431714 3.221560 3.803284 25 H 5.247070 4.020503 2.625081 2.201022 3.293057 26 H 5.306274 4.322240 3.158119 2.825227 2.846727 27 H 6.696626 5.452197 4.295829 3.354638 3.284101 28 H 6.223177 4.866035 4.262942 2.997070 2.064886 29 H 4.212623 2.624449 2.151953 1.094105 2.053351 30 H 2.824816 2.084649 1.095257 2.170868 2.707626 31 H 3.031231 2.074517 1.095843 2.163853 3.378592 32 O 1.619458 2.486466 3.029614 4.229769 4.205683 33 H 2.170469 3.355152 3.985086 5.198730 5.113167 34 O 1.625154 2.564616 3.023465 4.497113 5.180390 35 H 2.151744 3.136068 3.762905 5.157952 5.884280 36 O 1.473213 2.583742 3.922551 4.954114 5.063737 6 7 8 9 10 6 C 0.000000 7 N 1.478890 0.000000 8 C 2.509753 1.382927 0.000000 9 C 3.768257 2.409890 1.354546 0.000000 10 C 4.299342 2.820928 2.423825 1.461336 0.000000 11 O 5.518109 4.040869 3.570783 2.392558 1.222660 12 N 3.666258 2.323540 2.684021 2.405147 1.409272 13 C 2.428135 1.392192 2.427190 2.866035 2.511176 14 O 2.706898 2.297629 3.551983 4.090025 3.620649 15 H 4.456399 3.232803 3.697821 3.322502 2.068826 16 C 5.022729 3.801489 2.514823 1.501973 2.539432 17 H 5.711178 4.449751 3.253777 2.150691 2.805244 18 H 5.001953 4.021231 2.639267 2.150848 3.462452 19 H 5.671781 4.423646 3.218535 2.154551 2.853957 20 H 2.636419 2.077326 1.082274 2.138798 3.430883 21 C 1.536461 2.526322 3.476999 4.652337 5.104940 22 C 2.390676 3.691940 4.412604 5.706319 6.392761 23 O 3.014729 4.471961 5.381605 6.696444 7.270679 24 H 3.442347 4.820434 5.866145 7.123937 7.539555 25 H 3.350807 4.495125 5.088258 6.317909 7.033582 26 H 2.170240 2.611138 3.261884 4.290098 4.782913 27 H 2.193779 3.037066 4.198023 5.250958 5.427192 28 H 1.093078 2.073889 3.257742 4.405128 4.718085 29 H 3.108223 4.345408 4.678398 6.013045 6.995615 30 H 3.309183 3.740069 3.509863 4.565082 5.679997 31 H 4.257317 5.112507 5.058546 6.216400 7.348477 32 O 5.000443 4.801623 3.799279 4.280913 5.671829 33 H 5.864895 5.513197 4.381984 4.602498 5.974932 34 O 6.208254 6.539976 5.873039 6.631299 7.989202 35 H 7.002973 7.389073 6.709602 7.462416 8.850870 36 O 6.300568 6.419109 5.504179 6.109766 7.568494 11 12 13 14 15 11 O 0.000000 12 N 2.284787 0.000000 13 C 3.589621 1.381753 0.000000 14 O 4.580175 2.297039 1.224343 0.000000 15 H 2.479893 1.013937 2.034555 2.494954 0.000000 16 C 2.901269 3.784167 4.367882 5.591848 4.595345 17 H 2.851945 4.121187 4.860762 6.057752 4.811757 18 H 3.971579 4.555529 4.876580 6.078748 5.452860 19 H 2.944590 4.145477 4.865959 6.073005 4.856031 20 H 4.508707 3.762203 3.358596 4.373357 4.775611 21 C 6.276946 4.400557 3.169344 3.157429 5.076784 22 C 7.590643 5.807671 4.564837 4.549067 6.539737 23 O 8.480436 6.514019 5.168015 4.885810 7.154529 24 H 8.720532 6.651596 5.290896 4.812014 7.183415 25 H 8.193540 6.513867 5.342528 5.336111 7.231323 26 H 5.892145 4.264721 3.265680 3.490964 4.967756 27 H 6.543772 4.485559 3.216385 2.803655 4.971003 28 H 5.900115 3.871189 2.557820 2.465731 4.514283 29 H 8.199030 6.663424 5.518386 5.741857 7.524520 30 H 6.749737 5.728992 4.964135 5.575695 6.650053 31 H 8.458407 7.285130 6.347960 6.767910 8.191409 32 O 6.472831 6.313449 6.041873 7.008976 7.291461 33 H 6.626538 6.786412 6.683256 7.716512 7.739843 34 O 8.883557 8.409174 7.852670 8.602057 9.383732 35 H 9.734060 9.293852 8.726899 9.469881 10.279192 36 O 8.389139 8.177146 7.776032 8.677215 9.189060 16 17 18 19 20 16 C 0.000000 17 H 1.095979 0.000000 18 H 1.094037 1.780991 0.000000 19 H 1.096328 1.756919 1.778418 0.000000 20 H 2.778998 3.578412 2.450734 3.508076 0.000000 21 C 5.866774 6.351190 5.812039 6.682271 3.550987 22 C 6.743580 7.299252 6.461757 7.556902 4.124585 23 O 7.819074 8.461572 7.575051 8.533257 5.149572 24 H 8.333924 8.911727 8.181059 9.069770 5.773610 25 H 7.257363 7.697779 6.918494 8.154977 4.746269 26 H 5.398331 5.727107 5.345696 6.320786 3.354790 27 H 6.578376 7.009666 6.657841 7.357759 4.465019 28 H 5.728440 6.475046 5.794753 6.238097 3.493414 29 H 6.780107 7.541802 6.259886 7.429702 4.013173 30 H 5.060188 5.472156 4.490805 6.003128 2.814571 31 H 6.679777 7.162791 5.996038 7.548651 4.257363 32 O 3.941757 4.271790 2.999113 4.772204 2.924702 33 H 3.950046 4.129056 2.964819 4.709462 3.599423 34 O 6.446497 6.768267 5.490178 7.249832 4.902687 35 H 7.200913 7.548413 6.195777 7.935618 5.700178 36 O 5.659600 6.248151 4.592235 6.125237 4.450929 21 22 23 24 25 21 C 0.000000 22 C 1.532544 0.000000 23 O 2.458516 1.422302 0.000000 24 H 2.624081 1.954434 0.970245 0.000000 25 H 2.200618 1.100601 2.085981 2.375033 0.000000 26 H 1.096360 2.176106 3.380626 3.527006 2.425097 27 H 1.092464 2.211859 2.661979 2.432984 2.753227 28 H 2.183363 2.894062 3.004428 3.329651 3.946616 29 H 3.281894 2.173386 2.398898 3.360840 2.782967 30 H 3.023455 2.796840 4.135383 4.746744 2.769967 31 H 3.829077 2.825455 3.824864 4.533070 2.517807 32 O 5.260600 5.267989 6.512665 7.213262 5.349544 33 H 6.153694 6.225757 7.481635 8.172440 6.278059 34 O 6.102196 5.482494 6.573868 7.313671 5.217348 35 H 6.938803 6.200254 7.184105 7.957674 5.927180 36 O 6.811560 6.363178 7.268894 8.151959 6.537791 26 27 28 29 30 26 H 0.000000 27 H 1.771735 0.000000 28 H 3.045494 2.407690 0.000000 29 H 3.864813 4.114492 3.471531 0.000000 30 H 2.583739 4.067316 4.335920 3.069103 0.000000 31 H 3.735798 4.785432 5.075723 2.493932 1.783753 32 O 4.717900 6.305797 6.004442 4.869698 2.587288 33 H 5.547790 7.176254 6.862783 5.817321 3.513672 34 O 5.691683 7.145103 7.153139 4.785203 3.130187 35 H 6.595031 7.982004 7.898639 5.275454 4.027898 36 O 6.611146 7.901898 7.084610 5.032093 4.226220 31 32 33 34 35 31 H 0.000000 32 O 3.641198 0.000000 33 H 4.524735 0.971412 0.000000 34 O 2.825101 2.516318 2.892803 0.000000 35 H 3.447460 3.300001 3.534181 0.971921 0.000000 36 O 4.282540 2.646005 2.794404 2.609566 2.614376 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.370347 -1.202681 -0.083480 2 8 0 2.655489 0.149516 -0.548308 3 6 0 2.108759 1.090000 0.396406 4 6 0 1.200514 2.041827 -0.370916 5 8 0 0.142190 1.312733 -1.013288 6 6 0 -1.115600 1.645128 -0.458056 7 7 0 -1.898890 0.405359 -0.266898 8 6 0 -1.319148 -0.850101 -0.281261 9 6 0 -2.017862 -1.995418 -0.094595 10 6 0 -3.459384 -1.910907 0.129848 11 8 0 -4.211542 -2.855978 0.319575 12 7 0 -3.961659 -0.594285 0.113282 13 6 0 -3.261783 0.586175 -0.047748 14 8 0 -3.782114 1.693179 0.005292 15 1 0 -4.956375 -0.490908 0.280377 16 6 0 -1.387516 -3.358551 -0.115923 17 1 0 -1.604171 -3.901804 0.810957 18 1 0 -0.302653 -3.285363 -0.236888 19 1 0 -1.789923 -3.966198 -0.934928 20 1 0 -0.253849 -0.846436 -0.472159 21 6 0 -0.822432 2.400989 0.847103 22 6 0 0.518331 3.076779 0.539931 23 8 0 0.368212 4.259923 -0.235038 24 1 0 -0.185505 4.879385 0.266001 25 1 0 1.105166 3.275057 1.449674 26 1 0 -0.716157 1.689729 1.674642 27 1 0 -1.620602 3.101770 1.102659 28 1 0 -1.683427 2.267111 -1.154855 29 1 0 1.776734 2.547834 -1.151296 30 1 0 1.550081 0.555198 1.171940 31 1 0 2.930693 1.642345 0.865674 32 8 0 2.178717 -1.918396 0.747431 33 1 0 2.386569 -2.849054 0.932674 34 8 0 4.386794 -0.766520 1.107202 35 1 0 5.303275 -0.857872 0.796803 36 8 0 3.995439 -1.968660 -1.175676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559662 0.1984789 0.1348916 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2005.9282948817 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001583 -0.001008 0.000369 Ang= 0.22 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84060374 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000560992 0.000035944 0.000280505 2 8 0.000756797 -0.000958630 -0.000941177 3 6 0.000214199 0.000161354 0.000097882 4 6 -0.000194682 -0.000236305 0.000022913 5 8 0.000191423 -0.000065948 -0.000120317 6 6 -0.000195458 0.000236981 0.000014592 7 7 0.000209027 -0.000064331 -0.000100095 8 6 -0.000058391 0.000091562 0.000012326 9 6 0.000136391 -0.000079765 0.000097926 10 6 -0.000252219 0.000001529 -0.000014006 11 8 -0.000012564 -0.000020609 0.000033866 12 7 0.000378428 0.000180927 -0.000114958 13 6 -0.000045289 -0.000106006 0.000150925 14 8 -0.000137960 -0.000008635 -0.000028712 15 1 -0.000118691 0.000021286 0.000003801 16 6 -0.000035954 0.000159189 -0.000129858 17 1 0.000042165 -0.000088923 0.000009143 18 1 -0.000047063 0.000061186 0.000108623 19 1 0.000035342 -0.000042680 -0.000003981 20 1 -0.000050788 0.000006322 0.000006919 21 6 -0.000046177 -0.000147017 -0.000080896 22 6 0.000079166 0.000180233 0.000182043 23 8 -0.000087655 -0.000146971 -0.000108423 24 1 0.000033377 0.000070154 -0.000023927 25 1 0.000021620 -0.000029557 0.000010880 26 1 -0.000052527 0.000019039 -0.000054695 27 1 0.000032845 -0.000011803 -0.000006757 28 1 0.000086573 -0.000023221 0.000038249 29 1 0.000048569 0.000055306 0.000016577 30 1 0.000051915 -0.000041673 -0.000011008 31 1 -0.000066558 -0.000000004 0.000000326 32 8 -0.000856401 -0.000297277 0.001629376 33 1 0.000362823 0.000228079 -0.000156948 34 8 -0.000203752 0.000437738 -0.000742761 35 1 0.000016449 0.000321114 0.000391679 36 8 0.000326008 0.000101413 -0.000470031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629376 RMS 0.000286281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285738 RMS 0.000277213 Search for a local minimum. Step number 22 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 22 DE= -6.03D-05 DEPred=-2.05D-04 R= 2.95D-01 Trust test= 2.95D-01 RLast= 6.67D-01 DXMaxT set to 5.99D-01 ITU= 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00120 0.00252 0.00377 0.00503 0.00683 Eigenvalues --- 0.00836 0.00948 0.01094 0.01343 0.01405 Eigenvalues --- 0.01472 0.01501 0.01628 0.01770 0.02117 Eigenvalues --- 0.02436 0.02902 0.03162 0.03678 0.04075 Eigenvalues --- 0.04473 0.05204 0.05288 0.05420 0.05555 Eigenvalues --- 0.05864 0.05928 0.06146 0.06441 0.06836 Eigenvalues --- 0.07233 0.07252 0.07378 0.07679 0.08209 Eigenvalues --- 0.09051 0.11280 0.11839 0.12832 0.13486 Eigenvalues --- 0.13645 0.15077 0.15717 0.15954 0.15988 Eigenvalues --- 0.16005 0.16010 0.16046 0.16212 0.16317 Eigenvalues --- 0.17008 0.17239 0.18587 0.19364 0.21093 Eigenvalues --- 0.22111 0.23053 0.23295 0.24157 0.24997 Eigenvalues --- 0.25036 0.25058 0.25408 0.26828 0.29420 Eigenvalues --- 0.29747 0.30124 0.31376 0.32875 0.33024 Eigenvalues --- 0.33374 0.34082 0.34136 0.34163 0.34243 Eigenvalues --- 0.34267 0.34290 0.34343 0.34422 0.34503 Eigenvalues --- 0.34834 0.36512 0.36849 0.38888 0.40764 Eigenvalues --- 0.41751 0.42562 0.42907 0.44174 0.44956 Eigenvalues --- 0.45561 0.47550 0.47840 0.48347 0.50795 Eigenvalues --- 0.51390 0.52038 0.53008 0.56400 0.76717 Eigenvalues --- 0.90025 0.91843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.33558412D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54609 -0.11666 0.19128 0.13020 0.59618 RFO-DIIS coefs: -1.91015 -0.60490 2.16797 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03909483 RMS(Int)= 0.00537112 Iteration 2 RMS(Cart)= 0.00507037 RMS(Int)= 0.00019206 Iteration 3 RMS(Cart)= 0.00011095 RMS(Int)= 0.00015693 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02092 -0.00102 -0.00002 0.00049 0.00047 3.02139 R2 3.06033 -0.00032 0.00221 0.00080 0.00301 3.06334 R3 3.07110 0.00047 -0.00209 0.00028 -0.00181 3.06928 R4 2.78397 -0.00008 0.00046 -0.00003 0.00044 2.78441 R5 2.72272 0.00014 -0.00055 0.00007 -0.00048 2.72224 R6 2.87814 -0.00007 -0.00058 0.00002 -0.00056 2.87758 R7 2.06974 0.00007 0.00072 -0.00013 0.00059 2.07033 R8 2.07084 -0.00003 -0.00041 0.00001 -0.00039 2.07045 R9 2.71508 -0.00023 0.00077 -0.00011 0.00066 2.71574 R10 2.90683 0.00004 0.00067 0.00022 0.00084 2.90767 R11 2.06756 0.00001 0.00011 0.00003 0.00013 2.06769 R12 2.67301 -0.00024 -0.00020 0.00007 -0.00007 2.67294 R13 2.79470 -0.00012 -0.00171 0.00030 -0.00142 2.79328 R14 2.90349 -0.00008 -0.00089 -0.00037 -0.00122 2.90227 R15 2.06562 0.00000 -0.00012 -0.00003 -0.00015 2.06547 R16 2.61335 -0.00012 0.00074 -0.00051 0.00027 2.61362 R17 2.63086 -0.00003 -0.00058 0.00082 0.00024 2.63110 R18 2.55972 -0.00011 -0.00068 0.00013 -0.00052 2.55921 R19 2.04520 0.00002 0.00004 0.00011 0.00016 2.04536 R20 2.76152 -0.00007 0.00015 -0.00004 0.00011 2.76163 R21 2.83832 0.00000 0.00005 -0.00002 0.00003 2.83834 R22 2.31049 0.00001 0.00005 -0.00003 0.00002 2.31052 R23 2.66314 0.00006 -0.00159 0.00048 -0.00114 2.66200 R24 2.61113 -0.00007 0.00118 -0.00028 0.00086 2.61200 R25 1.91606 -0.00005 -0.00002 0.00003 0.00000 1.91607 R26 2.31367 -0.00007 -0.00064 0.00012 -0.00052 2.31315 R27 2.07110 0.00007 0.00011 -0.00001 0.00010 2.07120 R28 2.06743 0.00001 0.00004 0.00005 0.00009 2.06752 R29 2.07176 -0.00000 -0.00010 -0.00008 -0.00018 2.07158 R30 2.89609 0.00008 0.00024 0.00001 0.00022 2.89631 R31 2.07182 0.00001 0.00001 0.00003 0.00004 2.07186 R32 2.06446 0.00001 0.00035 -0.00007 0.00028 2.06474 R33 2.68776 -0.00013 0.00015 -0.00032 -0.00017 2.68759 R34 2.07983 -0.00000 -0.00031 0.00002 -0.00029 2.07954 R35 1.83350 -0.00000 0.00006 -0.00001 0.00005 1.83355 R36 1.83570 0.00004 -0.00011 0.00013 0.00002 1.83572 R37 1.83666 0.00004 -0.00070 0.00048 -0.00022 1.83645 A1 1.76601 -0.00229 0.00739 0.00419 0.01154 1.77754 A2 1.83973 0.00002 -0.00955 -0.00107 -0.01062 1.82911 A3 1.99760 0.00123 0.00642 -0.00258 0.00374 2.00135 A4 1.77513 0.00147 0.00767 -0.00343 0.00414 1.77927 A5 2.05196 0.00029 -0.01288 -0.00008 -0.01297 2.03899 A6 2.00130 -0.00086 0.00165 0.00292 0.00462 2.00592 A7 2.13078 -0.00022 -0.00215 0.00029 -0.00185 2.12893 A8 1.87956 -0.00006 -0.00115 0.00075 -0.00039 1.87917 A9 1.91677 -0.00002 0.00103 -0.00025 0.00078 1.91755 A10 1.90200 0.00005 -0.00081 0.00030 -0.00051 1.90149 A11 1.93661 -0.00008 -0.00255 0.00052 -0.00203 1.93458 A12 1.92626 0.00011 0.00228 -0.00078 0.00150 1.92776 A13 1.90232 0.00001 0.00119 -0.00053 0.00066 1.90298 A14 1.92557 -0.00010 -0.00315 0.00107 -0.00214 1.92343 A15 1.96776 -0.00004 0.00236 -0.00056 0.00168 1.96944 A16 1.91167 0.00008 -0.00016 -0.00042 -0.00054 1.91113 A17 1.85407 0.00007 0.00030 0.00015 0.00064 1.85471 A18 1.87941 0.00000 0.00200 0.00005 0.00199 1.88140 A19 1.92276 -0.00000 -0.00134 -0.00023 -0.00158 1.92119 A20 1.93933 0.00001 -0.00258 0.00022 -0.00175 1.93759 A21 1.90150 -0.00021 -0.00022 0.00013 -0.00022 1.90129 A22 1.85394 0.00006 -0.00162 -0.00049 -0.00179 1.85215 A23 1.92348 0.00008 0.00302 0.00017 0.00310 1.92658 A24 1.98632 0.00004 -0.00013 0.00037 0.00014 1.98646 A25 1.85905 0.00006 0.00070 -0.00032 0.00045 1.85950 A26 1.93980 -0.00003 -0.00160 0.00016 -0.00150 1.93831 A27 2.13846 -0.00035 -0.00060 -0.00076 -0.00131 2.13715 A28 2.01526 0.00026 0.00022 0.00087 0.00115 2.01640 A29 2.12932 0.00009 0.00027 -0.00015 0.00031 2.12963 A30 2.15307 0.00001 -0.00093 0.00039 -0.00044 2.15263 A31 1.99478 -0.00000 -0.00191 0.00058 -0.00140 1.99338 A32 2.13520 -0.00001 0.00288 -0.00097 0.00184 2.13703 A33 2.07271 -0.00000 0.00065 -0.00020 0.00056 2.07327 A34 2.15189 -0.00019 -0.00000 0.00004 0.00001 2.15190 A35 2.05856 0.00019 -0.00075 0.00017 -0.00061 2.05796 A36 2.19688 0.00006 -0.00110 0.00021 -0.00092 2.19596 A37 1.98646 -0.00004 -0.00016 0.00001 -0.00012 1.98634 A38 2.09985 -0.00002 0.00128 -0.00022 0.00104 2.10088 A39 2.23826 0.00007 -0.00061 0.00010 0.00058 2.23884 A40 2.02970 -0.00004 0.00058 -0.00063 0.00104 2.03074 A41 2.01420 -0.00003 -0.00236 0.00058 -0.00069 2.01350 A42 1.98585 -0.00013 -0.00023 -0.00013 -0.00033 1.98552 A43 2.14158 0.00004 0.00055 0.00038 0.00092 2.14250 A44 2.15572 0.00008 -0.00032 -0.00026 -0.00059 2.15512 A45 1.93359 -0.00002 0.00072 0.00049 0.00120 1.93479 A46 1.93587 -0.00014 -0.00111 0.00012 -0.00099 1.93487 A47 1.93862 0.00002 0.00044 -0.00044 0.00001 1.93863 A48 1.89937 0.00012 -0.00047 -0.00018 -0.00065 1.89872 A49 1.85927 -0.00002 -0.00012 0.00028 0.00016 1.85943 A50 1.89489 0.00005 0.00056 -0.00028 0.00029 1.89518 A51 1.78605 -0.00004 -0.00358 0.00026 -0.00301 1.78304 A52 1.91827 0.00000 -0.00049 -0.00009 -0.00060 1.91767 A53 1.95506 0.00002 0.00139 0.00000 0.00125 1.95631 A54 1.93110 -0.00003 0.00038 -0.00015 0.00017 1.93126 A55 1.98582 0.00004 0.00043 -0.00006 0.00028 1.98609 A56 1.88641 0.00001 0.00158 0.00004 0.00167 1.88808 A57 1.78236 -0.00013 -0.00051 0.00003 -0.00034 1.78201 A58 1.85861 -0.00000 -0.00113 0.00003 -0.00109 1.85752 A59 1.95433 0.00005 0.00078 -0.00007 0.00063 1.95496 A60 1.96458 0.00009 -0.00130 0.00012 -0.00120 1.96338 A61 1.96085 -0.00001 0.00143 -0.00009 0.00128 1.96213 A62 1.93563 -0.00000 0.00052 -0.00001 0.00053 1.93616 A63 1.88595 -0.00001 0.00040 -0.00007 0.00033 1.88628 A64 1.94315 -0.00005 -0.01354 0.00054 -0.01300 1.93014 A65 1.90769 0.00015 -0.00534 0.00298 -0.00236 1.90533 D1 1.02679 0.00050 0.02232 -0.00082 0.02166 1.04845 D2 -0.81641 -0.00031 0.01476 0.00174 0.01637 -0.80005 D3 -3.03183 -0.00006 0.01553 0.00057 0.01607 -3.01576 D4 2.91751 0.00032 -0.23402 0.00170 -0.23221 2.68531 D5 -1.47170 0.00011 -0.23980 0.00080 -0.23897 -1.71067 D6 0.72889 0.00035 -0.23962 0.00179 -0.23796 0.49093 D7 -1.93075 -0.00070 -0.08216 0.00212 -0.08009 -2.01084 D8 2.51593 0.00125 -0.08994 -0.00091 -0.09080 2.42513 D9 0.28241 0.00032 -0.08029 -0.00006 -0.08036 0.20205 D10 -2.88305 0.00022 0.01618 0.00038 0.01656 -2.86649 D11 -0.77230 0.00007 0.01300 0.00132 0.01432 -0.75799 D12 1.31038 0.00010 0.01457 0.00071 0.01528 1.32566 D13 1.04233 -0.00012 0.00686 -0.00154 0.00525 1.04759 D14 3.11207 -0.00013 0.00663 -0.00099 0.00570 3.11776 D15 -1.02353 -0.00010 0.00641 -0.00198 0.00444 -1.01909 D16 -1.05593 -0.00001 0.00782 -0.00201 0.00575 -1.05018 D17 1.01380 -0.00002 0.00759 -0.00146 0.00619 1.01999 D18 -3.12179 0.00001 0.00738 -0.00245 0.00493 -3.11686 D19 3.11662 -0.00003 0.00649 -0.00116 0.00526 3.12188 D20 -1.09683 -0.00004 0.00626 -0.00062 0.00570 -1.09113 D21 1.05076 -0.00002 0.00604 -0.00161 0.00444 1.05521 D22 1.98771 -0.00007 0.01869 0.00333 0.02205 2.00975 D23 -0.15026 -0.00001 0.01747 0.00330 0.02085 -0.12941 D24 -2.20997 -0.00004 0.01786 0.00347 0.02136 -2.18861 D25 -1.64180 0.00012 -0.00323 -0.00336 -0.00657 -1.64837 D26 2.57807 0.00008 -0.00111 -0.00352 -0.00463 2.57344 D27 0.45959 0.00006 -0.00147 -0.00349 -0.00495 0.45464 D28 0.46924 0.00002 -0.00552 -0.00227 -0.00779 0.46144 D29 -1.59408 -0.00003 -0.00340 -0.00243 -0.00586 -1.59994 D30 2.57062 -0.00005 -0.00376 -0.00240 -0.00617 2.56445 D31 2.49999 0.00006 -0.00369 -0.00225 -0.00589 2.49410 D32 0.43667 0.00001 -0.00156 -0.00241 -0.00396 0.43272 D33 -1.68181 -0.00001 -0.00192 -0.00238 -0.00427 -1.68607 D34 -2.38366 -0.00001 -0.02096 -0.00320 -0.02416 -2.40782 D35 -0.23721 -0.00005 -0.02219 -0.00297 -0.02519 -0.26240 D36 1.86573 -0.00001 -0.02343 -0.00298 -0.02635 1.83938 D37 0.28739 -0.00002 0.00036 0.00249 0.00297 0.29036 D38 -2.87251 0.00003 0.02146 0.00028 0.02188 -2.85063 D39 -1.77761 0.00003 0.00262 0.00279 0.00529 -1.77232 D40 1.34568 0.00008 0.02372 0.00058 0.02420 1.36988 D41 2.36194 0.00000 0.00421 0.00258 0.00677 2.36871 D42 -0.79796 0.00005 0.02531 0.00037 0.02568 -0.77228 D43 0.52293 0.00007 0.01743 0.00147 0.01893 0.54186 D44 -1.52925 0.00012 0.01902 0.00155 0.02057 -1.50869 D45 2.65659 0.00011 0.01644 0.00156 0.01805 2.67464 D46 2.61502 -0.00013 0.01600 0.00151 0.01754 2.63256 D47 0.56284 -0.00008 0.01760 0.00159 0.01917 0.58201 D48 -1.53450 -0.00010 0.01502 0.00161 0.01665 -1.51785 D49 -1.56942 -0.00005 0.01567 0.00148 0.01712 -1.55230 D50 2.66159 0.00000 0.01727 0.00155 0.01875 2.68034 D51 0.56425 -0.00001 0.01468 0.00157 0.01623 0.58048 D52 3.12951 0.00003 0.01606 -0.00221 0.01405 -3.13962 D53 -0.02936 0.00001 0.01605 -0.00235 0.01382 -0.01554 D54 0.00741 -0.00002 -0.00627 0.00014 -0.00608 0.00133 D55 3.13172 -0.00004 -0.00628 0.00000 -0.00631 3.12541 D56 3.13123 -0.00000 -0.00634 0.00237 -0.00375 3.12748 D57 -0.01888 0.00004 -0.00665 0.00206 -0.00443 -0.02330 D58 -0.02856 0.00004 0.01486 0.00016 0.01505 -0.01352 D59 3.10451 0.00009 0.01455 -0.00015 0.01438 3.11889 D60 0.00366 0.00002 0.00436 -0.00017 0.00421 0.00786 D61 3.13721 0.00000 -0.00009 -0.00020 -0.00030 3.13691 D62 -3.11929 0.00004 0.00447 -0.00003 0.00449 -3.11480 D63 0.01426 0.00002 0.00002 -0.00007 -0.00002 0.01424 D64 -3.13395 -0.00004 -0.00739 -0.00083 -0.00826 3.14097 D65 0.00785 -0.00004 -0.01146 -0.00010 -0.01162 -0.00377 D66 0.01525 -0.00001 -0.00319 -0.00080 -0.00400 0.01125 D67 -3.12613 -0.00002 -0.00726 -0.00007 -0.00736 -3.13350 D68 2.17324 0.00002 -0.01096 -0.00206 -0.01300 2.16024 D69 0.06191 -0.00003 -0.01011 -0.00224 -0.01233 0.04958 D70 -2.04715 -0.00001 -0.01037 -0.00167 -0.01202 -2.05917 D71 -0.97633 -0.00001 -0.01536 -0.00209 -0.01746 -0.99380 D72 -3.08766 -0.00005 -0.01450 -0.00227 -0.01679 -3.10445 D73 1.08646 -0.00004 -0.01476 -0.00170 -0.01648 1.06998 D74 -0.03438 0.00007 0.02372 0.00045 0.02412 -0.01026 D75 -3.12476 -0.00006 -0.01039 -0.00076 -0.01111 -3.13587 D76 3.10741 0.00006 0.01990 0.00113 0.02096 3.12837 D77 0.01703 -0.00007 -0.01421 -0.00008 -0.01427 0.00276 D78 0.04431 -0.00007 -0.02521 -0.00048 -0.02566 0.01865 D79 -3.08869 -0.00012 -0.02491 -0.00017 -0.02499 -3.11368 D80 3.13507 0.00006 0.00863 0.00069 0.00931 -3.13880 D81 0.00208 0.00001 0.00893 0.00100 0.00998 0.01206 D82 -0.58894 -0.00000 -0.00656 0.00040 -0.00626 -0.59520 D83 1.39733 -0.00004 -0.00868 0.00051 -0.00821 1.38912 D84 -2.68579 0.00003 -0.00788 0.00051 -0.00743 -2.69321 D85 1.45406 -0.00004 -0.00883 0.00037 -0.00848 1.44558 D86 -2.84285 -0.00007 -0.01094 0.00048 -0.01043 -2.85328 D87 -0.64278 -0.00001 -0.01014 0.00048 -0.00965 -0.65243 D88 -2.70153 -0.00002 -0.00616 0.00026 -0.00598 -2.70750 D89 -0.71525 -0.00005 -0.00828 0.00037 -0.00793 -0.72318 D90 1.48482 0.00001 -0.00747 0.00037 -0.00714 1.47768 D91 2.98485 -0.00001 0.01533 0.00101 0.01641 3.00126 D92 1.04563 0.00010 0.01716 0.00090 0.01800 1.06363 D93 -1.16797 0.00005 0.01586 0.00095 0.01680 -1.15117 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.408684 0.001800 NO RMS Displacement 0.041676 0.001200 NO Predicted change in Energy=-4.496094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.222234 0.121650 -0.055917 2 8 0 0.197716 0.278921 1.534992 3 6 0 1.406439 0.298113 2.318446 4 6 0 1.018776 0.062765 3.772094 5 8 0 0.362996 -1.208392 3.911337 6 6 0 1.129846 -2.090187 4.708252 7 7 0 1.105321 -3.434976 4.095198 8 6 0 0.718096 -3.646006 2.784320 9 6 0 0.686778 -4.869882 2.205353 10 6 0 1.070678 -6.034528 3.000268 11 8 0 1.088786 -7.192998 2.609696 12 7 0 1.444725 -5.722611 4.322063 13 6 0 1.498225 -4.480635 4.926326 14 8 0 1.865481 -4.306748 6.080981 15 1 0 1.723600 -6.502552 4.906865 16 6 0 0.260518 -5.098665 0.783409 17 1 0 1.045266 -5.615447 0.219146 18 1 0 0.035806 -4.150119 0.286637 19 1 0 -0.629415 -5.737056 0.736513 20 1 0 0.422989 -2.747185 2.258460 21 6 0 2.533926 -1.474047 4.795775 22 6 0 2.233482 0.026753 4.715867 23 8 0 1.793332 0.560457 5.958491 24 1 0 2.501500 0.431783 6.609162 25 1 0 3.081841 0.604070 4.318403 26 1 0 3.135655 -1.794227 3.937020 27 1 0 3.056774 -1.770993 5.708057 28 1 0 0.683285 -2.192393 5.700616 29 1 0 0.316676 0.838199 4.092995 30 1 0 2.090765 -0.481630 1.966351 31 1 0 1.888924 1.275141 2.204249 32 8 0 0.952663 -1.314118 -0.237152 33 1 0 0.685924 -1.729935 -1.073577 34 8 0 1.374668 1.150708 -0.556861 35 1 0 0.966363 1.850019 -1.094129 36 8 0 -1.087097 0.288930 -0.710674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598852 0.000000 3 C 2.659151 1.440549 0.000000 4 C 3.910450 2.392800 1.522748 0.000000 5 O 4.186637 2.808280 2.428092 1.437106 0.000000 6 C 5.330412 4.068307 3.389934 2.350304 1.414459 7 N 5.537255 4.601243 4.145295 3.513698 2.354258 8 C 4.744266 4.151707 4.030748 3.849816 2.708916 9 C 5.499504 5.215242 5.219088 5.186126 4.052373 10 C 6.925219 6.539782 6.378085 6.146169 4.962102 11 O 7.833294 7.601222 7.503498 7.348616 6.167378 12 N 7.403822 6.733587 6.345476 5.827046 4.660151 13 C 6.901589 5.987140 5.444804 4.712176 3.609227 14 O 7.744190 6.669019 5.964237 5.014031 4.069966 15 H 8.412097 7.725687 7.283513 6.699841 5.556119 16 C 5.287497 5.430217 5.726665 6.012283 4.992861 17 H 5.802355 6.098636 6.285515 6.698225 5.789637 18 H 4.289535 4.604454 5.078745 5.555450 4.679665 19 H 5.973081 6.124843 6.562810 6.750497 5.619002 20 H 3.691457 3.119531 3.200720 3.246824 2.259089 21 C 5.606165 4.377611 3.247912 2.388596 2.359182 22 C 5.179193 3.784957 2.550541 1.538673 2.381505 23 O 6.231694 4.710902 3.669937 2.372333 3.060315 24 H 7.050852 5.574764 4.430267 3.222359 3.813349 25 H 5.248310 4.021353 2.626863 2.201750 3.292847 26 H 5.301146 4.324254 3.160357 2.820779 2.833990 27 H 6.696276 5.458098 4.300496 3.356196 3.286512 28 H 6.221338 4.867813 4.262000 2.986216 2.066969 29 H 4.211393 2.621130 2.151348 1.094176 2.055159 30 H 2.818674 2.085220 1.095569 2.169385 2.701174 31 H 3.035910 2.073775 1.095635 2.164521 3.377949 32 O 1.621049 2.499642 3.055533 4.239602 4.191521 33 H 2.163101 3.328435 4.017205 5.177363 5.022515 34 O 1.624195 2.553640 2.999220 4.477738 5.153021 35 H 2.149156 3.157759 3.774619 5.184318 5.896832 36 O 1.473444 2.587249 3.923439 4.957929 5.070279 6 7 8 9 10 6 C 0.000000 7 N 1.478139 0.000000 8 C 2.508311 1.383069 0.000000 9 C 3.766632 2.409491 1.354273 0.000000 10 C 4.298667 2.820947 2.424044 1.461393 0.000000 11 O 5.517636 4.041005 3.570583 2.392064 1.222672 12 N 3.666442 2.323776 2.684201 2.404598 1.408668 13 C 2.428477 1.392318 2.427632 2.865947 2.511390 14 O 2.709001 2.298078 3.552611 4.089859 3.620460 15 H 4.456564 3.232816 3.698121 3.322466 2.068929 16 C 5.021062 3.801250 2.514605 1.501987 2.539028 17 H 5.708474 4.447677 3.250516 2.151603 2.812635 18 H 4.999092 4.020004 2.637815 2.150185 3.462045 19 H 5.671804 4.426019 3.222078 2.154494 2.846646 20 H 2.633016 2.076593 1.082356 2.139684 3.431677 21 C 1.535815 2.525265 3.472837 4.653379 5.114971 22 C 2.387363 3.693446 4.417740 5.715943 6.405819 23 O 3.004867 4.461917 5.378274 6.693212 7.264100 24 H 3.443142 4.818833 5.868416 7.127019 7.542185 25 H 3.349819 4.502260 5.099397 6.337623 7.060683 26 H 2.169253 2.615212 3.256132 4.295966 4.808512 27 H 2.194207 3.029575 4.187282 5.242988 5.427194 28 H 1.093001 2.073523 3.258679 4.402934 4.712107 29 H 3.100843 4.345341 4.688481 6.023484 6.999782 30 H 3.320970 3.771650 3.544936 4.613574 5.739708 31 H 4.262823 5.135652 5.091660 6.261507 7.398273 32 O 5.009061 4.826034 3.823875 4.322035 5.725128 33 H 5.810025 5.458873 4.307636 4.539896 5.939173 34 O 6.187467 6.537790 5.882435 6.659619 8.023291 35 H 7.015666 7.408077 6.731292 7.491450 8.884878 36 O 6.319793 6.463016 5.563939 6.185724 7.642853 11 12 13 14 15 11 O 0.000000 12 N 2.284936 0.000000 13 C 3.590450 1.382209 0.000000 14 O 4.580777 2.296845 1.224067 0.000000 15 H 2.481268 1.013940 2.034533 2.494040 0.000000 16 C 2.899584 3.783349 4.367796 5.591718 4.595041 17 H 2.864488 4.123709 4.863179 6.061893 4.818901 18 H 3.970452 4.554388 4.875923 6.078377 5.452440 19 H 2.929300 4.142274 4.864153 6.069071 4.849175 20 H 4.509092 3.762388 3.358346 4.373178 4.775817 21 C 6.290769 4.411469 3.182654 3.181629 5.094589 22 C 7.607305 5.816563 4.571809 4.558310 6.551968 23 O 8.475074 6.502028 5.154130 4.869280 7.141210 24 H 8.725181 6.650125 5.288700 4.810111 7.182475 25 H 8.227164 6.535064 5.360190 5.357457 7.259145 26 H 5.924373 4.294148 3.297983 3.538738 5.010272 27 H 6.547592 4.487200 3.222163 2.826359 4.980654 28 H 5.892730 3.865571 2.549452 2.452093 4.504417 29 H 8.203442 6.661020 5.511850 5.728993 7.518540 30 H 6.816181 5.782269 5.010449 5.622496 6.710659 31 H 8.515515 7.324683 6.378974 6.796107 8.235532 32 O 6.533323 6.361083 6.081610 7.050381 7.346776 33 H 6.601050 6.755011 6.650190 7.695389 7.721421 34 O 8.928956 8.429195 7.860829 8.607303 9.409913 35 H 9.772895 9.322483 8.752482 9.497178 10.312652 36 O 8.469862 8.238761 7.823580 8.715764 9.250999 16 17 18 19 20 16 C 0.000000 17 H 1.096032 0.000000 18 H 1.094083 1.780661 0.000000 19 H 1.096231 1.756990 1.778561 0.000000 20 H 2.780581 3.573927 2.450759 3.516135 0.000000 21 C 5.865605 6.349238 5.808123 6.682632 3.537640 22 C 6.754755 7.312097 6.472566 7.566566 4.124495 23 O 7.820272 8.464128 7.579469 8.532141 5.148647 24 H 8.339500 8.917505 8.188272 9.074426 5.775348 25 H 7.278546 7.722301 6.937996 8.173937 4.748028 26 H 5.397313 5.726607 5.337096 6.321780 3.329301 27 H 6.568455 6.996722 6.646675 7.350775 4.448538 28 H 5.727484 6.472622 5.793366 6.239402 3.496282 29 H 6.797269 7.562214 6.280968 7.442784 4.028870 30 H 5.105504 5.522850 4.527926 6.044120 2.828346 31 H 6.730223 7.220290 6.045223 7.593891 4.281472 32 O 3.980378 4.326455 3.026200 4.797226 2.926143 33 H 3.870105 4.110653 2.851337 4.589506 3.493766 34 O 6.487859 6.818471 5.531980 7.289065 4.901560 35 H 7.232398 7.580508 6.226886 7.966271 5.715715 36 O 5.751045 6.346117 4.686223 6.214204 4.507117 21 22 23 24 25 21 C 0.000000 22 C 1.532662 0.000000 23 O 2.457559 1.422213 0.000000 24 H 2.630896 1.954597 0.970274 0.000000 25 H 2.201514 1.100448 2.086156 2.369399 0.000000 26 H 1.096382 2.176347 3.381230 3.535197 2.429028 27 H 1.092614 2.212271 2.663581 2.443879 2.751852 28 H 2.181658 2.880530 2.979411 3.319286 3.934945 29 H 3.279722 2.172685 2.395356 3.357041 2.784199 30 H 3.030994 2.799760 4.136616 4.749602 2.773648 31 H 3.832762 2.825848 3.822858 4.526561 2.518538 32 O 5.277909 5.288745 6.527384 7.233193 5.382000 33 H 6.158724 6.244881 7.478116 8.184975 6.345191 34 O 6.073214 5.459166 6.555417 7.289615 5.194368 35 H 6.942452 6.219802 7.217084 7.981775 5.943327 36 O 6.822087 6.367285 7.269687 8.153430 6.539952 26 27 28 29 30 26 H 0.000000 27 H 1.772945 0.000000 28 H 3.046790 2.410620 0.000000 29 H 3.860134 4.113933 3.450121 0.000000 30 H 2.588096 4.073818 4.341941 3.067891 0.000000 31 H 3.738697 4.787429 5.069708 2.496046 1.784258 32 O 4.734942 6.323095 6.008413 4.877204 2.616054 33 H 5.577759 7.184231 6.789961 5.781446 3.573934 34 O 5.654086 7.114423 7.128139 4.778930 3.089324 35 H 6.580184 7.984440 7.911371 5.324672 4.008417 36 O 6.616059 7.912967 7.099004 5.034631 4.225995 31 32 33 34 35 31 H 0.000000 32 O 3.679848 0.000000 33 H 4.606716 0.971422 0.000000 34 O 2.811347 2.521045 3.006571 0.000000 35 H 3.472881 3.278164 3.590980 0.971805 0.000000 36 O 4.280898 2.637158 2.711294 2.612778 2.607822 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.390388 -1.206438 -0.087561 2 8 0 2.679811 0.147626 -0.554377 3 6 0 2.136094 1.088989 0.390816 4 6 0 1.212250 2.028732 -0.372177 5 8 0 0.149905 1.285396 -0.991973 6 6 0 -1.104225 1.637343 -0.440623 7 7 0 -1.903501 0.409524 -0.244376 8 6 0 -1.337943 -0.852620 -0.248051 9 6 0 -2.053109 -1.989154 -0.072312 10 6 0 -3.497961 -1.888489 0.122468 11 8 0 -4.264246 -2.826141 0.291416 12 7 0 -3.983135 -0.566105 0.106632 13 6 0 -3.268863 0.606094 -0.055438 14 8 0 -3.780188 1.717874 -0.026594 15 1 0 -4.981190 -0.451190 0.243582 16 6 0 -1.438787 -3.359729 -0.082285 17 1 0 -1.665558 -3.895741 0.846452 18 1 0 -0.352521 -3.298942 -0.197828 19 1 0 -1.843682 -3.967255 -0.900022 20 1 0 -0.269571 -0.859806 -0.421331 21 6 0 -0.800618 2.394291 0.860754 22 6 0 0.536329 3.070074 0.536807 23 8 0 0.375907 4.245276 -0.247956 24 1 0 -0.161851 4.874382 0.258476 25 1 0 1.131063 3.277937 1.439065 26 1 0 -0.684267 1.683185 1.687098 27 1 0 -1.596537 3.095147 1.123661 28 1 0 -1.664278 2.265006 -1.138498 29 1 0 1.775479 2.530957 -1.164492 30 1 0 1.587938 0.554970 1.174793 31 1 0 2.958998 1.649172 0.848462 32 8 0 2.195714 -1.948308 0.718778 33 1 0 2.323079 -2.911286 0.708269 34 8 0 4.382918 -0.759864 1.118035 35 1 0 5.303448 -0.912947 0.846750 36 8 0 4.034064 -1.968626 -1.171899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578272 0.1962327 0.1339692 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2003.6147123877 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000226 0.000216 0.002416 Ang= 0.28 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84024679 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000006639 -0.000134865 0.000130888 2 8 0.000850066 -0.000707142 -0.001087606 3 6 0.000230053 -0.000165853 0.000138059 4 6 -0.000163020 -0.000175717 0.000006759 5 8 0.000032417 0.000085563 -0.000131429 6 6 0.000332768 -0.000003400 0.000061083 7 7 -0.000439394 -0.000046465 -0.000095136 8 6 0.000233994 0.000245408 0.000319553 9 6 -0.000140162 -0.000166820 -0.000050420 10 6 0.000277509 0.000086190 -0.000386150 11 8 -0.000070753 -0.000041432 0.000109568 12 7 -0.000154705 0.000294728 0.000359190 13 6 -0.000023479 -0.000374837 -0.000033790 14 8 0.000100082 0.000094123 -0.000039500 15 1 0.000023502 0.000003045 -0.000095944 16 6 0.000022672 0.000050019 -0.000042217 17 1 0.000038651 -0.000050114 0.000019130 18 1 -0.000073596 0.000078701 0.000057166 19 1 0.000007992 0.000005021 -0.000007562 20 1 -0.000023808 -0.000084746 -0.000141383 21 6 -0.000048175 0.000031451 0.000002808 22 6 0.000035572 -0.000007413 0.000092358 23 8 0.000021520 0.000067630 0.000013221 24 1 -0.000003203 -0.000012067 -0.000011267 25 1 0.000030848 -0.000021536 -0.000042926 26 1 0.000011848 0.000011426 -0.000034239 27 1 -0.000013013 0.000004096 -0.000027248 28 1 -0.000059465 -0.000004590 0.000028585 29 1 0.000003825 0.000027441 0.000031347 30 1 0.000106188 0.000035901 0.000047512 31 1 -0.000006165 0.000015517 0.000024585 32 8 -0.001401542 -0.000498346 0.001889129 33 1 0.000522406 0.000366478 -0.000257205 34 8 -0.000523015 0.000626088 -0.000744070 35 1 0.000130859 0.000480912 0.000532600 36 8 0.000124087 -0.000114393 -0.000635448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889129 RMS 0.000338984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346819 RMS 0.000320328 Search for a local minimum. Step number 23 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 22 23 DE= 3.57D-04 DEPred=-4.50D-04 R=-7.94D-01 Trust test=-7.94D-01 RLast= 4.55D-01 DXMaxT set to 3.00D-01 ITU= -1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00003 0.00093 0.00198 0.00495 0.00650 Eigenvalues --- 0.00811 0.00890 0.01078 0.01341 0.01397 Eigenvalues --- 0.01475 0.01498 0.01612 0.01760 0.02113 Eigenvalues --- 0.02415 0.02821 0.03158 0.03680 0.04021 Eigenvalues --- 0.04418 0.05212 0.05285 0.05347 0.05557 Eigenvalues --- 0.05819 0.05916 0.06158 0.06474 0.06809 Eigenvalues --- 0.07220 0.07261 0.07375 0.07669 0.08200 Eigenvalues --- 0.09040 0.11265 0.11837 0.12752 0.13353 Eigenvalues --- 0.13632 0.14163 0.15282 0.15850 0.15984 Eigenvalues --- 0.16002 0.16007 0.16043 0.16087 0.16220 Eigenvalues --- 0.16960 0.17142 0.17800 0.18693 0.21071 Eigenvalues --- 0.22076 0.23001 0.23125 0.24102 0.24987 Eigenvalues --- 0.25037 0.25058 0.25376 0.26810 0.29309 Eigenvalues --- 0.29653 0.30095 0.31420 0.32780 0.32953 Eigenvalues --- 0.33775 0.34079 0.34135 0.34166 0.34242 Eigenvalues --- 0.34245 0.34289 0.34342 0.34433 0.34491 Eigenvalues --- 0.35149 0.36171 0.36529 0.38920 0.40933 Eigenvalues --- 0.41790 0.42632 0.42849 0.44035 0.44954 Eigenvalues --- 0.45158 0.47399 0.47838 0.48196 0.51135 Eigenvalues --- 0.51380 0.52350 0.53028 0.56302 0.76927 Eigenvalues --- 0.90062 0.91847 Eigenvalue 1 is 2.69D-05 Eigenvector: D7 D8 D9 D5 D6 1 -0.47986 -0.46299 -0.45576 -0.31865 -0.29158 D4 A4 D2 A2 D3 1 -0.26635 0.08505 -0.07672 -0.06582 -0.06125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.44746073D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22697 0.00000 0.49274 0.00000 0.28029 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07134870 RMS(Int)= 0.01784792 Iteration 2 RMS(Cart)= 0.01715174 RMS(Int)= 0.00120441 Iteration 3 RMS(Cart)= 0.00123693 RMS(Int)= 0.00012277 Iteration 4 RMS(Cart)= 0.00000392 RMS(Int)= 0.00012274 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02139 -0.00100 0.00069 -0.00740 -0.00671 3.01468 R2 3.06334 -0.00046 -0.00526 0.00108 -0.00419 3.05915 R3 3.06928 0.00049 0.00241 -0.00208 0.00032 3.06961 R4 2.78441 0.00016 -0.00061 -0.00025 -0.00085 2.78355 R5 2.72224 0.00034 0.00013 0.00195 0.00208 2.72432 R6 2.87758 -0.00004 0.00062 0.00110 0.00172 2.87930 R7 2.07033 0.00003 -0.00082 0.00020 -0.00062 2.06970 R8 2.07045 0.00001 0.00069 -0.00001 0.00068 2.07113 R9 2.71574 -0.00023 -0.00036 -0.00131 -0.00166 2.71408 R10 2.90767 0.00008 -0.00189 0.00013 -0.00176 2.90591 R11 2.06769 0.00003 -0.00021 -0.00008 -0.00029 2.06740 R12 2.67294 -0.00007 0.00000 0.00257 0.00257 2.67551 R13 2.79328 -0.00007 0.00197 -0.00242 -0.00046 2.79282 R14 2.90227 -0.00003 0.00202 -0.00021 0.00180 2.90407 R15 2.06547 0.00005 0.00019 0.00025 0.00044 2.06591 R16 2.61362 -0.00018 -0.00038 -0.00014 -0.00053 2.61309 R17 2.63110 0.00002 -0.00067 0.00069 0.00002 2.63112 R18 2.55921 0.00001 0.00068 0.00050 0.00115 2.56036 R19 2.04536 0.00000 -0.00030 0.00026 -0.00004 2.04532 R20 2.76163 -0.00008 0.00011 -0.00059 -0.00049 2.76114 R21 2.83834 -0.00004 -0.00011 -0.00005 -0.00017 2.83818 R22 2.31052 0.00000 0.00000 0.00003 0.00003 2.31055 R23 2.66200 0.00020 0.00102 0.00096 0.00198 2.66398 R24 2.61200 -0.00023 -0.00096 -0.00151 -0.00245 2.60955 R25 1.91607 -0.00005 0.00002 -0.00026 -0.00024 1.91583 R26 2.31315 0.00001 0.00077 -0.00035 0.00041 2.31357 R27 2.07120 0.00004 -0.00021 0.00035 0.00014 2.07134 R28 2.06752 0.00006 -0.00009 0.00031 0.00023 2.06774 R29 2.07158 -0.00001 0.00023 0.00017 0.00039 2.07197 R30 2.89631 0.00001 -0.00026 0.00018 -0.00008 2.89623 R31 2.07186 0.00003 -0.00003 0.00001 -0.00002 2.07184 R32 2.06474 -0.00003 -0.00052 0.00032 -0.00020 2.06454 R33 2.68759 0.00002 0.00044 0.00085 0.00129 2.68889 R34 2.07954 0.00003 0.00040 0.00035 0.00076 2.08030 R35 1.83355 -0.00001 -0.00015 0.00011 -0.00004 1.83351 R36 1.83572 -0.00008 -0.00008 -0.00055 -0.00063 1.83509 R37 1.83645 -0.00000 0.00029 -0.00114 -0.00084 1.83560 A1 1.77754 -0.00235 -0.01427 -0.02471 -0.03897 1.73857 A2 1.82911 -0.00048 0.02251 -0.03750 -0.01468 1.81443 A3 2.00135 0.00148 -0.01187 0.03884 0.02684 2.02818 A4 1.77927 0.00213 -0.01488 0.05250 0.03735 1.81662 A5 2.03899 -0.00006 0.02427 -0.02674 -0.00242 2.03657 A6 2.00592 -0.00085 -0.00573 -0.00491 -0.01082 1.99511 A7 2.12893 -0.00016 0.00185 0.00115 0.00300 2.13192 A8 1.87917 0.00006 -0.00048 0.00440 0.00392 1.88309 A9 1.91755 -0.00000 -0.00138 -0.00020 -0.00159 1.91596 A10 1.90149 0.00003 0.00124 -0.00047 0.00078 1.90227 A11 1.93458 -0.00007 0.00273 -0.00031 0.00242 1.93700 A12 1.92776 -0.00001 -0.00119 -0.00307 -0.00426 1.92350 A13 1.90298 -0.00001 -0.00093 -0.00032 -0.00125 1.90173 A14 1.92343 -0.00006 0.00281 0.00116 0.00396 1.92739 A15 1.96944 -0.00013 -0.00172 -0.00596 -0.00770 1.96174 A16 1.91113 0.00010 0.00065 0.00206 0.00272 1.91385 A17 1.85471 0.00010 -0.00129 0.00126 -0.00000 1.85470 A18 1.88140 -0.00003 -0.00290 -0.00059 -0.00351 1.87789 A19 1.92119 0.00002 0.00234 0.00225 0.00460 1.92579 A20 1.93759 -0.00002 0.00267 -0.00083 0.00192 1.93951 A21 1.90129 -0.00026 0.00009 -0.00273 -0.00266 1.89862 A22 1.85215 0.00002 0.00224 0.00021 0.00249 1.85463 A23 1.92658 0.00006 -0.00458 -0.00096 -0.00555 1.92103 A24 1.98646 0.00016 -0.00023 0.00379 0.00354 1.99000 A25 1.85950 0.00003 -0.00035 0.00054 0.00018 1.85968 A26 1.93831 -0.00001 0.00255 -0.00102 0.00153 1.93984 A27 2.13715 -0.00024 0.00153 0.00059 0.00191 2.13906 A28 2.01640 0.00019 -0.00144 -0.00044 -0.00208 2.01433 A29 2.12963 0.00005 -0.00065 -0.00013 -0.00101 2.12862 A30 2.15263 0.00006 0.00064 0.00031 0.00091 2.15354 A31 1.99338 0.00014 0.00165 0.00209 0.00378 1.99715 A32 2.13703 -0.00020 -0.00228 -0.00244 -0.00469 2.13234 A33 2.07327 -0.00007 -0.00082 -0.00038 -0.00127 2.07200 A34 2.15190 -0.00012 0.00032 -0.00104 -0.00071 2.15119 A35 2.05796 0.00019 0.00054 0.00148 0.00204 2.05999 A36 2.19596 0.00012 0.00101 0.00157 0.00259 2.19855 A37 1.98634 -0.00003 0.00014 -0.00019 -0.00007 1.98627 A38 2.10088 -0.00009 -0.00114 -0.00139 -0.00251 2.09837 A39 2.23884 0.00005 -0.00100 0.00056 -0.00120 2.23764 A40 2.03074 -0.00009 -0.00139 -0.00070 -0.00286 2.02789 A41 2.01350 0.00004 0.00067 -0.00045 -0.00055 2.01295 A42 1.98552 -0.00007 0.00065 -0.00056 0.00010 1.98562 A43 2.14250 -0.00006 -0.00106 -0.00111 -0.00218 2.14033 A44 2.15512 0.00013 0.00041 0.00169 0.00210 2.15723 A45 1.93479 -0.00003 -0.00159 -0.00006 -0.00165 1.93314 A46 1.93487 -0.00009 0.00152 -0.00035 0.00117 1.93604 A47 1.93863 0.00002 -0.00001 -0.00030 -0.00031 1.93831 A48 1.89872 0.00010 0.00051 0.00268 0.00318 1.90190 A49 1.85943 0.00000 -0.00006 -0.00077 -0.00082 1.85861 A50 1.89518 0.00000 -0.00041 -0.00117 -0.00157 1.89361 A51 1.78304 0.00001 0.00467 0.00045 0.00516 1.78820 A52 1.91767 -0.00001 0.00090 0.00149 0.00237 1.92004 A53 1.95631 0.00001 -0.00210 -0.00071 -0.00282 1.95349 A54 1.93126 -0.00005 -0.00023 0.00090 0.00065 1.93191 A55 1.98609 0.00004 -0.00032 -0.00139 -0.00172 1.98437 A56 1.88808 0.00001 -0.00255 -0.00056 -0.00310 1.88498 A57 1.78201 -0.00012 0.00039 -0.00003 0.00037 1.78239 A58 1.85752 0.00004 0.00095 0.00260 0.00353 1.86106 A59 1.95496 0.00003 -0.00090 -0.00079 -0.00169 1.95327 A60 1.96338 0.00010 0.00172 0.00157 0.00329 1.96667 A61 1.96213 -0.00002 -0.00122 -0.00258 -0.00382 1.95832 A62 1.93616 -0.00003 -0.00074 -0.00046 -0.00119 1.93497 A63 1.88628 -0.00002 -0.00096 -0.00004 -0.00100 1.88528 A64 1.93014 -0.00006 0.02007 -0.00468 0.01539 1.94554 A65 1.90533 0.00046 -0.00019 0.02271 0.02252 1.92784 D1 1.04845 0.00068 -0.03140 -0.01089 -0.04187 1.00658 D2 -0.80005 -0.00068 -0.01682 -0.04806 -0.06512 -0.86517 D3 -3.01576 -0.00021 -0.01853 -0.03897 -0.05768 -3.07344 D4 2.68531 0.00059 0.33821 0.00376 0.34251 3.02782 D5 -1.71067 0.00002 0.35384 -0.02805 0.32529 -1.38538 D6 0.49093 0.00055 0.34975 -0.01026 0.33945 0.83038 D7 -2.01084 -0.00058 0.15363 -0.27182 -0.11818 -2.12901 D8 2.42513 0.00138 0.16791 -0.25175 -0.08388 2.34125 D9 0.20205 0.00039 0.15185 -0.25405 -0.10217 0.09988 D10 -2.86649 0.00007 -0.02224 -0.01544 -0.03768 -2.90417 D11 -0.75799 0.00002 -0.02003 -0.01325 -0.03328 -0.79127 D12 1.32566 0.00003 -0.02124 -0.01404 -0.03528 1.29038 D13 1.04759 -0.00008 -0.00623 -0.02039 -0.02663 1.02096 D14 3.11776 -0.00008 -0.00707 -0.02189 -0.02895 3.08882 D15 -1.01909 -0.00007 -0.00478 -0.02162 -0.02640 -1.04549 D16 -1.05018 -0.00007 -0.00585 -0.02272 -0.02859 -1.07877 D17 1.01999 -0.00008 -0.00670 -0.02422 -0.03091 0.98909 D18 -3.11686 -0.00006 -0.00440 -0.02396 -0.02836 3.13797 D19 3.12188 -0.00001 -0.00569 -0.02006 -0.02577 3.09612 D20 -1.09113 -0.00001 -0.00654 -0.02155 -0.02808 -1.11921 D21 1.05521 -0.00000 -0.00424 -0.02129 -0.02553 1.02967 D22 2.00975 -0.00015 -0.03412 -0.00568 -0.03978 1.96997 D23 -0.12941 -0.00002 -0.03285 0.00010 -0.03273 -0.16215 D24 -2.18861 -0.00008 -0.03346 -0.00287 -0.03633 -2.22493 D25 -1.64837 0.00011 0.01117 0.00034 0.01152 -1.63684 D26 2.57344 0.00004 0.00870 -0.00244 0.00625 2.57968 D27 0.45464 0.00003 0.00952 -0.00311 0.00641 0.46105 D28 0.46144 0.00002 0.01276 -0.00092 0.01186 0.47331 D29 -1.59994 -0.00005 0.01029 -0.00370 0.00659 -1.59335 D30 2.56445 -0.00006 0.01111 -0.00437 0.00675 2.57121 D31 2.49410 0.00005 0.00982 0.00023 0.01006 2.50417 D32 0.43272 -0.00002 0.00734 -0.00256 0.00479 0.43751 D33 -1.68607 -0.00003 0.00817 -0.00323 0.00495 -1.68112 D34 -2.40782 -0.00007 0.03805 -0.00239 0.03566 -2.37216 D35 -0.26240 -0.00001 0.03916 0.00073 0.03988 -0.22252 D36 1.83938 0.00002 0.04102 -0.00089 0.04013 1.87951 D37 0.29036 0.00002 -0.00283 0.01438 0.01156 0.30191 D38 -2.85063 -0.00005 -0.02748 -0.01281 -0.04028 -2.89091 D39 -1.77232 0.00008 -0.00557 0.01361 0.00804 -1.76428 D40 1.36988 0.00000 -0.03022 -0.01357 -0.04380 1.32607 D41 2.36871 -0.00003 -0.00840 0.01210 0.00370 2.37241 D42 -0.77228 -0.00010 -0.03304 -0.01509 -0.04814 -0.82042 D43 0.54186 0.00004 -0.02899 -0.00129 -0.03029 0.51158 D44 -1.50869 0.00010 -0.03156 -0.00319 -0.03476 -1.54345 D45 2.67464 0.00009 -0.02758 -0.00304 -0.03061 2.64403 D46 2.63256 -0.00018 -0.02751 -0.00232 -0.02982 2.60273 D47 0.58201 -0.00012 -0.03008 -0.00422 -0.03430 0.54771 D48 -1.51785 -0.00012 -0.02610 -0.00406 -0.03015 -1.54800 D49 -1.55230 -0.00004 -0.02625 0.00030 -0.02595 -1.57825 D50 2.68034 0.00002 -0.02882 -0.00160 -0.03043 2.64991 D51 0.58048 0.00001 -0.02484 -0.00144 -0.02628 0.55420 D52 -3.13962 -0.00006 -0.01839 -0.01901 -0.03745 3.10612 D53 -0.01554 -0.00007 -0.01682 -0.02139 -0.03826 -0.05380 D54 0.00133 0.00001 0.00783 0.00992 0.01774 0.01907 D55 3.12541 0.00001 0.00940 0.00754 0.01693 -3.14084 D56 3.12748 0.00007 0.00493 0.00512 0.00999 3.13746 D57 -0.02330 -0.00000 0.00566 0.00845 0.01404 -0.00926 D58 -0.01352 -0.00000 -0.01958 -0.02194 -0.04151 -0.05503 D59 3.11889 -0.00008 -0.01885 -0.01861 -0.03746 3.08143 D60 0.00786 -0.00005 -0.00519 -0.00524 -0.01044 -0.00258 D61 3.13691 -0.00002 0.00121 0.00046 0.00164 3.13855 D62 -3.11480 -0.00005 -0.00693 -0.00272 -0.00966 -3.12446 D63 0.01424 -0.00002 -0.00053 0.00298 0.00242 0.01666 D64 3.14097 -0.00003 0.01043 0.01638 0.02680 -3.11541 D65 -0.00377 0.00007 0.01473 0.01340 0.02813 0.02435 D66 0.01125 -0.00005 0.00438 0.01101 0.01537 0.02662 D67 -3.13350 0.00005 0.00868 0.00803 0.01670 -3.11680 D68 2.16024 -0.00001 0.01925 -0.01212 0.00713 2.16737 D69 0.04958 -0.00005 0.01867 -0.01523 0.00343 0.05302 D70 -2.05917 -0.00001 0.01816 -0.01331 0.00485 -2.05432 D71 -0.99380 0.00001 0.02559 -0.00649 0.01911 -0.97469 D72 -3.10445 -0.00003 0.02500 -0.00959 0.01541 -3.08904 D73 1.06998 0.00001 0.02449 -0.00767 0.01683 1.08681 D74 -0.01026 -0.00006 -0.03102 -0.03012 -0.06112 -0.07138 D75 -3.13587 0.00000 0.01462 0.01811 0.03269 -3.10317 D76 3.12837 0.00003 -0.02698 -0.03291 -0.05987 3.06850 D77 0.00276 0.00009 0.01866 0.01532 0.03395 0.03671 D78 0.01865 0.00003 0.03323 0.03411 0.06731 0.08596 D79 -3.11368 0.00011 0.03250 0.03078 0.06324 -3.05044 D80 -3.13880 -0.00003 -0.01212 -0.01372 -0.02584 3.11854 D81 0.01206 0.00004 -0.01285 -0.01705 -0.02992 -0.01786 D82 -0.59520 0.00001 0.00894 0.00144 0.01037 -0.58483 D83 1.38912 0.00003 0.01097 0.00509 0.01606 1.40518 D84 -2.69321 0.00005 0.01036 0.00365 0.01401 -2.67920 D85 1.44558 -0.00002 0.01238 0.00377 0.01616 1.46174 D86 -2.85328 0.00000 0.01441 0.00742 0.02184 -2.83144 D87 -0.65243 0.00002 0.01380 0.00599 0.01979 -0.63263 D88 -2.70750 -0.00003 0.00864 0.00272 0.01135 -2.69615 D89 -0.72318 -0.00000 0.01067 0.00637 0.01704 -0.70614 D90 1.47768 0.00002 0.01006 0.00494 0.01499 1.49267 D91 3.00126 -0.00005 -0.02253 -0.00733 -0.02985 2.97142 D92 1.06363 0.00003 -0.02434 -0.00949 -0.03385 1.02979 D93 -1.15117 0.00000 -0.02345 -0.00691 -0.03037 -1.18154 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.741634 0.001800 NO RMS Displacement 0.080886 0.001200 NO Predicted change in Energy=-3.576791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.222473 0.042069 -0.051123 2 8 0 0.196202 0.200586 1.536065 3 6 0 1.403633 0.249633 2.322230 4 6 0 1.018254 0.061562 3.784299 5 8 0 0.335577 -1.188914 3.965988 6 6 0 1.109981 -2.085061 4.741725 7 7 0 1.059990 -3.422570 4.115026 8 6 0 0.658898 -3.616499 2.805975 9 6 0 0.644599 -4.829448 2.202433 10 6 0 1.076540 -5.998346 2.965333 11 8 0 1.141038 -7.145349 2.546769 12 7 0 1.439592 -5.706968 4.295970 13 6 0 1.505813 -4.473147 4.912595 14 8 0 1.921518 -4.306640 6.052042 15 1 0 1.778230 -6.486724 4.848350 16 6 0 0.204737 -5.037172 0.781493 17 1 0 0.990576 -5.532973 0.200039 18 1 0 -0.041976 -4.083393 0.305344 19 1 0 -0.676097 -5.688289 0.732951 20 1 0 0.336183 -2.716508 2.298705 21 6 0 2.521256 -1.481336 4.815769 22 6 0 2.243373 0.022361 4.712841 23 8 0 1.833989 0.590727 5.951390 24 1 0 2.538933 0.436496 6.599969 25 1 0 3.096671 0.575162 4.290749 26 1 0 3.120895 -1.823636 3.964128 27 1 0 3.040922 -1.770070 5.732370 28 1 0 0.673877 -2.191682 5.738520 29 1 0 0.334641 0.859054 4.090183 30 1 0 2.091857 -0.536523 1.993815 31 1 0 1.882840 1.224918 2.179452 32 8 0 1.047684 -1.345511 -0.170592 33 1 0 1.078380 -1.662970 -1.087808 34 8 0 1.279630 1.174086 -0.540532 35 1 0 0.855442 1.788921 -1.161484 36 8 0 -1.082609 0.096336 -0.731946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.595300 0.000000 3 C 2.659141 1.441649 0.000000 4 C 3.917155 2.397843 1.523657 0.000000 5 O 4.203010 2.802618 2.431481 1.436228 0.000000 6 C 5.318246 4.041711 3.375053 2.352247 1.415820 7 N 5.482879 4.530390 4.100888 3.500043 2.352914 8 C 4.662466 4.049308 3.966815 3.822877 2.709859 9 C 5.384086 5.093756 5.136881 5.154017 4.056982 10 C 6.805517 6.422194 6.289501 6.115275 4.967995 11 O 7.697518 7.475093 7.403049 7.313421 6.175926 12 N 7.309584 6.637944 6.275193 5.806486 4.662676 13 C 6.831737 5.912683 5.387493 4.698336 3.612714 14 O 7.684182 6.609528 5.910949 5.003972 4.072719 15 H 8.309654 7.628510 7.204173 6.677561 5.561169 16 C 5.147062 5.291839 5.635737 5.972917 4.996720 17 H 5.633308 5.940514 6.173561 6.644284 5.786384 18 H 4.149269 4.463617 4.993269 5.514333 4.681972 19 H 5.853136 6.007059 6.489223 6.726243 5.632086 20 H 3.625517 3.018386 3.152459 3.223334 2.261277 21 C 5.593908 4.357889 3.234667 2.388196 2.363225 22 C 5.174918 3.783461 2.543980 1.537740 2.380055 23 O 6.239244 4.725426 3.670470 2.375231 3.058461 24 H 7.053977 5.584548 4.429771 3.221962 3.799289 25 H 5.234220 4.017625 2.616756 2.200021 3.292579 26 H 5.291876 4.306599 3.153294 2.829737 2.856724 27 H 6.684033 5.439200 4.288236 3.352767 3.282795 28 H 6.222008 4.859193 4.261878 3.002447 2.064428 29 H 4.222613 2.641262 2.154018 1.094023 2.051731 30 H 2.830396 2.084796 1.095240 2.171672 2.720220 31 H 3.021823 2.075560 1.095995 2.162508 3.378213 32 O 1.618834 2.455222 2.980830 4.197842 4.200347 33 H 2.171278 3.337033 3.923290 5.168661 5.130043 34 O 1.624366 2.536487 3.010880 4.473274 5.175299 35 H 2.164496 3.199089 3.847880 5.241282 5.952203 36 O 1.472991 2.605782 3.941179 4.981094 5.072839 6 7 8 9 10 6 C 0.000000 7 N 1.477897 0.000000 8 C 2.509165 1.382787 0.000000 9 C 3.767790 2.410367 1.354884 0.000000 10 C 4.297731 2.820761 2.423431 1.461135 0.000000 11 O 5.515915 4.040432 3.571055 2.393412 1.222691 12 N 3.664090 2.322782 2.683213 2.405193 1.409717 13 C 2.426693 1.392331 2.426718 2.865940 2.510445 14 O 2.703875 2.296920 3.550698 4.089418 3.619894 15 H 4.453377 3.231513 3.696268 3.321530 2.068003 16 C 5.021739 3.801426 2.514577 1.501898 2.540286 17 H 5.703443 4.448117 3.251736 2.150402 2.805497 18 H 5.000181 4.020535 2.638630 2.151030 3.463188 19 H 5.678345 4.425598 3.220552 2.154350 2.855066 20 H 2.639286 2.078808 1.082336 2.137499 3.429721 21 C 1.536770 2.528779 3.473697 4.643406 5.090648 22 C 2.393039 3.691250 4.403181 5.691948 6.376848 23 O 3.024453 4.480832 5.382864 6.696836 7.273661 24 H 3.442851 4.822302 5.861373 7.117372 7.533682 25 H 3.350687 4.490079 5.071224 6.291544 7.003475 26 H 2.171814 2.612794 3.258391 4.274403 4.754492 27 H 2.192974 3.044774 4.200849 5.250011 5.421588 28 H 1.093232 2.073620 3.260392 4.411641 4.726880 29 H 3.113434 4.342701 4.667431 6.001561 6.988537 30 H 3.303491 3.727405 3.492739 4.535116 5.639701 31 H 4.256585 5.101242 5.032880 6.179734 7.310491 32 O 4.968065 4.762442 3.764105 4.234565 5.611037 33 H 5.844880 5.492360 4.376504 4.586986 5.934935 34 O 6.209110 6.546121 5.876573 6.630953 7.985995 35 H 7.065436 7.419099 6.708049 7.427193 8.815953 36 O 6.287051 6.361334 5.416167 5.988086 7.448285 11 12 13 14 15 11 O 0.000000 12 N 2.284246 0.000000 13 C 3.587597 1.380914 0.000000 14 O 4.577593 2.297164 1.224286 0.000000 15 H 2.477312 1.013814 2.032936 2.494428 0.000000 16 C 2.904698 3.784844 4.367713 5.591038 4.595259 17 H 2.851234 4.124141 4.857662 6.051156 4.810076 18 H 3.974807 4.555891 4.875892 6.076980 5.452345 19 H 2.952108 4.143862 4.868955 6.078593 4.857750 20 H 4.508211 3.761573 3.359499 4.373710 4.774381 21 C 6.255750 4.392738 3.160923 3.141718 5.060341 22 C 7.568558 5.800436 4.559988 4.542829 6.527090 23 O 8.480477 6.523567 5.179731 4.899183 7.163108 24 H 8.710162 6.652752 5.293313 4.814432 7.181769 25 H 8.153052 6.497007 5.329442 5.321196 7.205514 26 H 5.852297 4.244664 3.244687 3.458786 4.932443 27 H 6.530792 4.486276 3.214844 2.790958 4.962128 28 H 5.911373 3.876146 2.565026 2.475470 4.523205 29 H 8.191635 6.661525 5.520904 5.749041 7.524575 30 H 6.699731 5.697268 4.935558 5.541841 6.606937 31 H 8.411098 7.261347 6.330890 6.752524 8.161089 32 O 6.405536 6.255084 5.985882 6.946441 7.221880 33 H 6.578037 6.743105 6.639626 7.660114 7.680910 34 O 8.874888 8.412267 7.853597 8.597232 9.379587 35 H 9.677494 9.290500 8.748194 9.504069 10.269174 36 O 8.254489 8.082065 7.709795 8.627483 9.091797 16 17 18 19 20 16 C 0.000000 17 H 1.096107 0.000000 18 H 1.094203 1.782845 0.000000 19 H 1.096439 1.756677 1.777822 0.000000 20 H 2.775733 3.572829 2.446399 3.508245 0.000000 21 C 5.855391 6.329590 5.803860 6.677644 3.554688 22 C 6.723868 7.266128 6.442520 7.548136 4.119081 23 O 7.813804 8.443286 7.566008 8.541585 5.150080 24 H 8.322510 8.887692 8.167790 9.070354 5.770131 25 H 7.223327 7.647147 6.887430 8.131576 4.735359 26 H 5.381446 5.697878 5.338254 6.308186 3.365335 27 H 6.574883 6.997861 6.656451 7.359543 4.472294 28 H 5.734895 6.476056 5.797450 6.253353 3.495970 29 H 6.762380 7.511424 6.236556 7.426999 3.999255 30 H 5.028597 5.421713 4.470399 5.982645 2.815615 31 H 6.632050 7.098120 5.949400 7.512187 4.235706 32 O 3.904534 4.204221 2.984940 4.758942 2.912610 33 H 3.955096 4.079607 3.009072 4.753583 3.623434 34 O 6.440719 6.754009 5.486641 7.248367 4.907961 35 H 7.126999 7.448633 6.118906 7.864042 5.704509 36 O 5.504603 6.070899 4.430465 5.981058 4.371488 21 22 23 24 25 21 C 0.000000 22 C 1.532618 0.000000 23 O 2.460775 1.422898 0.000000 24 H 2.619496 1.954512 0.970252 0.000000 25 H 2.199076 1.100849 2.086225 2.379663 0.000000 26 H 1.096371 2.176768 3.381491 3.520587 2.421053 27 H 1.092510 2.210957 2.660455 2.423562 2.753450 28 H 2.183774 2.901262 3.022081 3.335843 3.952391 29 H 3.284081 2.175090 2.405023 3.366970 2.783816 30 H 3.006739 2.780002 4.123055 4.728985 2.742517 31 H 3.831652 2.827400 3.825193 4.537956 2.520544 32 O 5.201314 5.210438 6.468845 7.158203 5.271707 33 H 6.080059 6.151836 7.429697 8.102030 6.165356 34 O 6.105969 5.463808 6.541610 7.288116 5.196309 35 H 7.014062 6.289259 7.279161 8.056261 6.018568 36 O 6.801032 6.380700 7.308758 8.184635 6.551574 26 27 28 29 30 26 H 0.000000 27 H 1.770860 0.000000 28 H 3.044967 2.404309 0.000000 29 H 3.869874 4.114977 3.484120 0.000000 30 H 2.568601 4.049587 4.332786 3.070863 0.000000 31 H 3.743197 4.788980 5.079539 2.486297 1.783486 32 O 4.650024 6.244855 5.981082 4.850025 2.535630 33 H 5.451582 7.097738 6.858712 5.807353 3.434010 34 O 5.715641 7.149790 7.149953 4.736641 3.163671 35 H 6.667439 8.060270 7.967950 5.358720 4.110027 36 O 6.588539 7.891411 7.084293 5.083627 4.231728 31 32 33 34 35 31 H 0.000000 32 O 3.581522 0.000000 33 H 4.434190 0.971086 0.000000 34 O 2.786531 2.557151 2.896359 0.000000 35 H 3.540550 3.292945 3.459866 0.971359 0.000000 36 O 4.306254 2.632905 2.809211 2.603528 2.608714 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.343741 -1.204737 -0.076060 2 8 0 2.622115 0.137565 -0.547719 3 6 0 2.090083 1.093277 0.391381 4 6 0 1.191542 2.054332 -0.377079 5 8 0 0.136086 1.336205 -1.035148 6 6 0 -1.124162 1.652565 -0.472798 7 7 0 -1.893467 0.403145 -0.295882 8 6 0 -1.298938 -0.845226 -0.310305 9 6 0 -1.981408 -1.998458 -0.110301 10 6 0 -3.419749 -1.929139 0.137257 11 8 0 -4.156853 -2.879113 0.359063 12 7 0 -3.940105 -0.619361 0.105456 13 6 0 -3.253701 0.568864 -0.049129 14 8 0 -3.781299 1.670979 0.027427 15 1 0 -4.929272 -0.525874 0.307016 16 6 0 -1.333196 -3.353123 -0.130370 17 1 0 -1.528780 -3.891321 0.804263 18 1 0 -0.251571 -3.266771 -0.271473 19 1 0 -1.740893 -3.973016 -0.937646 20 1 0 -0.235959 -0.832441 -0.513681 21 6 0 -0.834917 2.400030 0.838421 22 6 0 0.506986 3.078898 0.542863 23 8 0 0.361972 4.274111 -0.215474 24 1 0 -0.203276 4.881749 0.287179 25 1 0 1.090274 3.263537 1.458040 26 1 0 -0.733919 1.685046 1.663421 27 1 0 -1.634082 3.099748 1.093975 28 1 0 -1.697459 2.276089 -1.163960 29 1 0 1.774553 2.565901 -1.148624 30 1 0 1.528109 0.571224 1.173171 31 1 0 2.920390 1.639117 0.853824 32 8 0 2.151301 -1.858473 0.802200 33 1 0 2.378339 -2.755023 1.098274 34 8 0 4.420636 -0.702354 1.031403 35 1 0 5.320007 -0.962962 0.773034 36 8 0 3.916941 -2.044239 -1.142073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548730 0.2013081 0.1359872 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2009.6052581980 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.001432 -0.000977 -0.004144 Ang= 0.51 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84016383 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000833531 0.000945274 0.001796183 2 8 -0.001527057 -0.000131765 0.001461480 3 6 -0.000061813 0.000769045 -0.000084859 4 6 -0.000495485 -0.000216268 -0.000420870 5 8 0.000747217 -0.000332832 0.000509215 6 6 -0.001420033 0.001241472 -0.000292492 7 7 0.001327659 -0.000458821 -0.000320522 8 6 -0.000584473 -0.000168094 -0.000379463 9 6 0.000235038 0.000066281 0.000377618 10 6 -0.000067279 -0.000106487 0.000037052 11 8 -0.000378146 0.000029605 -0.000039384 12 7 0.001271802 -0.000153784 -0.000444282 13 6 -0.000667285 0.000540616 0.000133712 14 8 -0.000152464 -0.000214762 0.000281933 15 1 -0.000351690 -0.000182465 0.000160609 16 6 -0.000287624 0.000082537 -0.000100011 17 1 -0.000004795 0.000057100 -0.000055211 18 1 0.000202503 -0.000118380 0.000049503 19 1 0.000082785 -0.000061720 0.000027284 20 1 0.000089773 0.000112829 0.000328569 21 6 -0.000012718 -0.000438178 0.000190827 22 6 0.000217539 0.000566312 0.000410246 23 8 -0.000115755 -0.000639756 -0.000552101 24 1 0.000051596 0.000166170 -0.000048232 25 1 -0.000072878 0.000019846 0.000117525 26 1 -0.000181229 0.000079868 -0.000082263 27 1 0.000063049 -0.000045170 -0.000073569 28 1 0.000203769 -0.000099941 -0.000037822 29 1 0.000142090 0.000105844 0.000021781 30 1 -0.000336302 -0.000106131 -0.000169665 31 1 -0.000249083 -0.000011153 -0.000147212 32 8 0.002024059 0.000207294 -0.001538572 33 1 0.000212671 -0.000657012 -0.000363058 34 8 0.002579547 -0.001403182 -0.002017165 35 1 -0.001237897 -0.000443140 0.000757607 36 8 -0.000413562 0.000998943 0.000505610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579547 RMS 0.000656772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003721400 RMS 0.000576359 Search for a local minimum. Step number 24 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 22 23 24 DE= 8.30D-05 DEPred=-3.58D-04 R=-2.32D-01 Trust test=-2.32D-01 RLast= 6.73D-01 DXMaxT set to 1.50D-01 ITU= -1 -1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00002 0.00161 0.00297 0.00495 0.00646 Eigenvalues --- 0.00820 0.00919 0.01081 0.01341 0.01395 Eigenvalues --- 0.01468 0.01496 0.01617 0.01770 0.02115 Eigenvalues --- 0.02412 0.02871 0.03158 0.03676 0.04016 Eigenvalues --- 0.04424 0.05195 0.05283 0.05357 0.05553 Eigenvalues --- 0.05837 0.05907 0.06137 0.06467 0.06855 Eigenvalues --- 0.07212 0.07240 0.07374 0.07640 0.08227 Eigenvalues --- 0.09071 0.11281 0.11836 0.12678 0.13472 Eigenvalues --- 0.13660 0.14780 0.15689 0.15873 0.15979 Eigenvalues --- 0.16003 0.16005 0.16044 0.16119 0.16284 Eigenvalues --- 0.16951 0.17196 0.18522 0.19168 0.21048 Eigenvalues --- 0.22099 0.22976 0.23085 0.24098 0.24967 Eigenvalues --- 0.25011 0.25041 0.25374 0.26803 0.29371 Eigenvalues --- 0.29673 0.30084 0.31344 0.32810 0.32974 Eigenvalues --- 0.33801 0.34083 0.34128 0.34162 0.34242 Eigenvalues --- 0.34245 0.34294 0.34348 0.34428 0.34450 Eigenvalues --- 0.34900 0.35939 0.36532 0.38902 0.40777 Eigenvalues --- 0.41687 0.42585 0.42936 0.44036 0.44954 Eigenvalues --- 0.45085 0.47217 0.47834 0.48186 0.50992 Eigenvalues --- 0.51436 0.52418 0.53050 0.56152 0.76733 Eigenvalues --- 0.90040 0.91841 Eigenvalue 1 is 1.95D-05 Eigenvector: D5 D6 D4 D8 D7 1 0.51537 0.50784 0.49044 0.18452 0.17306 D9 D12 D11 D10 D37 1 0.16372 0.11530 0.11405 0.11395 -0.11120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.20467276D-03. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.29442 0.00000 0.70558 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03179725 RMS(Int)= 0.00143593 Iteration 2 RMS(Cart)= 0.00145758 RMS(Int)= 0.00001909 Iteration 3 RMS(Cart)= 0.00001018 RMS(Int)= 0.00001748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01468 0.00093 0.00440 0.00000 0.00440 3.01908 R2 3.05915 0.00167 0.00083 0.00000 0.00083 3.05998 R3 3.06961 -0.00003 0.00105 0.00000 0.00105 3.07066 R4 2.78355 0.00017 0.00029 0.00000 0.00029 2.78385 R5 2.72432 -0.00098 -0.00113 0.00000 -0.00113 2.72319 R6 2.87930 -0.00013 -0.00082 0.00000 -0.00082 2.87848 R7 2.06970 -0.00008 0.00002 0.00000 0.00002 2.06973 R8 2.07113 -0.00010 -0.00020 0.00000 -0.00020 2.07093 R9 2.71408 -0.00008 0.00070 0.00000 0.00070 2.71478 R10 2.90591 -0.00001 0.00065 0.00000 0.00065 2.90655 R11 2.06740 -0.00001 0.00011 0.00000 0.00011 2.06751 R12 2.67551 -0.00067 -0.00176 0.00000 -0.00176 2.67375 R13 2.79282 0.00047 0.00132 0.00000 0.00132 2.79414 R14 2.90407 -0.00010 -0.00041 0.00000 -0.00041 2.90366 R15 2.06591 -0.00011 -0.00021 0.00000 -0.00021 2.06570 R16 2.61309 -0.00009 0.00019 0.00000 0.00019 2.61328 R17 2.63112 0.00009 -0.00019 0.00000 -0.00019 2.63094 R18 2.56036 -0.00015 -0.00045 0.00000 -0.00045 2.55991 R19 2.04532 -0.00009 -0.00008 0.00000 -0.00008 2.04524 R20 2.76114 -0.00006 0.00027 0.00000 0.00027 2.76141 R21 2.83818 0.00008 0.00010 0.00000 0.00010 2.83828 R22 2.31055 -0.00003 -0.00004 0.00000 -0.00004 2.31051 R23 2.66398 0.00007 -0.00059 0.00000 -0.00059 2.66339 R24 2.60955 0.00046 0.00112 0.00000 0.00112 2.61067 R25 1.91583 0.00011 0.00016 0.00000 0.00016 1.91600 R26 2.31357 0.00018 0.00008 0.00000 0.00008 2.31364 R27 2.07134 -0.00000 -0.00017 0.00000 -0.00017 2.07117 R28 2.06774 -0.00017 -0.00022 0.00000 -0.00022 2.06752 R29 2.07197 -0.00003 -0.00015 0.00000 -0.00015 2.07182 R30 2.89623 0.00014 -0.00010 0.00000 -0.00010 2.89613 R31 2.07184 -0.00006 -0.00001 0.00000 -0.00001 2.07183 R32 2.06454 -0.00002 -0.00006 0.00000 -0.00006 2.06448 R33 2.68889 -0.00069 -0.00079 0.00000 -0.00079 2.68809 R34 2.08030 -0.00009 -0.00033 0.00000 -0.00033 2.07997 R35 1.83351 -0.00002 -0.00001 0.00000 -0.00001 1.83350 R36 1.83509 0.00056 0.00043 0.00000 0.00043 1.83552 R37 1.83560 -0.00022 0.00075 0.00000 0.00075 1.83635 A1 1.73857 0.00253 0.01936 0.00000 0.01931 1.75788 A2 1.81443 0.00272 0.01786 0.00000 0.01779 1.83222 A3 2.02818 -0.00253 -0.02157 0.00000 -0.02156 2.00662 A4 1.81662 -0.00372 -0.02927 0.00000 -0.02926 1.78736 A5 2.03657 0.00136 0.01086 0.00000 0.01085 2.04742 A6 1.99511 -0.00009 0.00437 0.00000 0.00436 1.99946 A7 2.13192 0.00043 -0.00081 0.00000 -0.00081 2.13111 A8 1.88309 -0.00051 -0.00249 0.00000 -0.00249 1.88060 A9 1.91596 -0.00001 0.00057 0.00000 0.00057 1.91653 A10 1.90227 -0.00001 -0.00019 0.00000 -0.00019 1.90207 A11 1.93700 0.00017 -0.00027 0.00000 -0.00027 1.93673 A12 1.92350 0.00032 0.00195 0.00000 0.00195 1.92545 A13 1.90173 0.00003 0.00042 0.00000 0.00042 1.90215 A14 1.92739 -0.00004 -0.00128 0.00000 -0.00128 1.92611 A15 1.96174 0.00029 0.00425 0.00000 0.00424 1.96599 A16 1.91385 -0.00011 -0.00154 0.00000 -0.00154 1.91231 A17 1.85470 -0.00019 -0.00045 0.00000 -0.00045 1.85426 A18 1.87789 0.00015 0.00107 0.00000 0.00107 1.87896 A19 1.92579 -0.00011 -0.00213 0.00000 -0.00213 1.92365 A20 1.93951 0.00028 -0.00012 0.00000 -0.00011 1.93940 A21 1.89862 0.00032 0.00203 0.00000 0.00203 1.90065 A22 1.85463 0.00003 -0.00049 0.00000 -0.00049 1.85415 A23 1.92103 -0.00002 0.00173 0.00000 0.00173 1.92275 A24 1.99000 -0.00044 -0.00259 0.00000 -0.00260 1.98740 A25 1.85968 0.00005 -0.00045 0.00000 -0.00045 1.85924 A26 1.93984 0.00007 -0.00002 0.00000 -0.00002 1.93981 A27 2.13906 -0.00035 -0.00042 0.00000 -0.00039 2.13867 A28 2.01433 0.00031 0.00065 0.00000 0.00069 2.01502 A29 2.12862 0.00005 0.00049 0.00000 0.00053 2.12915 A30 2.15354 -0.00002 -0.00033 0.00000 -0.00033 2.15321 A31 1.99715 -0.00035 -0.00167 0.00000 -0.00168 1.99548 A32 2.13234 0.00036 0.00202 0.00000 0.00201 2.13435 A33 2.07200 0.00018 0.00050 0.00000 0.00051 2.07251 A34 2.15119 -0.00007 0.00049 0.00000 0.00049 2.15168 A35 2.05999 -0.00010 -0.00101 0.00000 -0.00101 2.05898 A36 2.19855 -0.00018 -0.00118 0.00000 -0.00118 2.19737 A37 1.98627 -0.00003 0.00014 0.00000 0.00014 1.98641 A38 2.09837 0.00021 0.00104 0.00000 0.00104 2.09941 A39 2.23764 -0.00011 0.00044 0.00000 0.00053 2.23817 A40 2.02789 0.00003 0.00128 0.00000 0.00137 2.02926 A41 2.01295 0.00012 0.00088 0.00000 0.00097 2.01392 A42 1.98562 -0.00005 0.00016 0.00000 0.00016 1.98578 A43 2.14033 0.00027 0.00089 0.00000 0.00089 2.14121 A44 2.15723 -0.00022 -0.00106 0.00000 -0.00106 2.15616 A45 1.93314 0.00005 0.00032 0.00000 0.00032 1.93346 A46 1.93604 -0.00005 -0.00012 0.00000 -0.00012 1.93592 A47 1.93831 -0.00001 0.00022 0.00000 0.00022 1.93853 A48 1.90190 -0.00009 -0.00179 0.00000 -0.00179 1.90012 A49 1.85861 -0.00002 0.00047 0.00000 0.00047 1.85908 A50 1.89361 0.00012 0.00091 0.00000 0.00091 1.89451 A51 1.78820 -0.00008 -0.00152 0.00000 -0.00151 1.78669 A52 1.92004 -0.00001 -0.00125 0.00000 -0.00125 1.91879 A53 1.95349 0.00003 0.00111 0.00000 0.00110 1.95459 A54 1.93191 -0.00001 -0.00058 0.00000 -0.00058 1.93134 A55 1.98437 0.00005 0.00102 0.00000 0.00102 1.98539 A56 1.88498 0.00002 0.00101 0.00000 0.00101 1.88599 A57 1.78239 -0.00002 -0.00002 0.00000 -0.00002 1.78237 A58 1.86106 -0.00010 -0.00173 0.00000 -0.00172 1.85933 A59 1.95327 0.00002 0.00075 0.00000 0.00075 1.95402 A60 1.96667 -0.00008 -0.00147 0.00000 -0.00147 1.96519 A61 1.95832 0.00009 0.00179 0.00000 0.00179 1.96010 A62 1.93497 0.00007 0.00047 0.00000 0.00047 1.93544 A63 1.88528 0.00003 0.00048 0.00000 0.00048 1.88575 A64 1.94554 0.00097 -0.00169 0.00000 -0.00169 1.94385 A65 1.92784 -0.00248 -0.01422 0.00000 -0.01422 1.91362 D1 1.00658 -0.00112 0.01426 0.00000 0.01420 1.02078 D2 -0.86517 0.00135 0.03440 0.00000 0.03445 -0.83072 D3 -3.07344 0.00100 0.02936 0.00000 0.02937 -3.04407 D4 3.02782 -0.00114 -0.07783 0.00000 -0.07791 2.94991 D5 -1.38538 0.00159 -0.06090 0.00000 -0.06086 -1.44624 D6 0.83038 -0.00063 -0.07161 0.00000 -0.07157 0.75881 D7 -2.12901 0.00159 0.13989 0.00000 0.13994 -1.98907 D8 2.34125 -0.00083 0.12325 0.00000 0.12319 2.46444 D9 0.09988 0.00037 0.12879 0.00000 0.12880 0.22868 D10 -2.90417 0.00016 0.01490 0.00000 0.01490 -2.88927 D11 -0.79127 0.00005 0.01338 0.00000 0.01338 -0.77788 D12 1.29038 0.00007 0.01412 0.00000 0.01412 1.30449 D13 1.02096 0.00005 0.01508 0.00000 0.01508 1.03604 D14 3.08882 -0.00002 0.01640 0.00000 0.01640 3.10522 D15 -1.04549 -0.00003 0.01549 0.00000 0.01549 -1.02999 D16 -1.07877 0.00029 0.01612 0.00000 0.01611 -1.06266 D17 0.98909 0.00021 0.01744 0.00000 0.01744 1.00653 D18 3.13797 0.00020 0.01653 0.00000 0.01653 -3.12869 D19 3.09612 -0.00008 0.01447 0.00000 0.01447 3.11058 D20 -1.11921 -0.00016 0.01579 0.00000 0.01579 -1.10342 D21 1.02967 -0.00017 0.01488 0.00000 0.01488 1.04455 D22 1.96997 0.00024 0.01252 0.00000 0.01252 1.98248 D23 -0.16215 0.00002 0.00839 0.00000 0.00839 -0.15376 D24 -2.22493 0.00017 0.01056 0.00000 0.01056 -2.21437 D25 -1.63684 -0.00007 -0.00350 0.00000 -0.00350 -1.64034 D26 2.57968 0.00007 -0.00114 0.00000 -0.00114 2.57854 D27 0.46105 0.00004 -0.00103 0.00000 -0.00103 0.46002 D28 0.47331 -0.00006 -0.00287 0.00000 -0.00287 0.47043 D29 -1.59335 0.00008 -0.00052 0.00000 -0.00052 -1.59387 D30 2.57121 0.00005 -0.00041 0.00000 -0.00041 2.57079 D31 2.50417 -0.00005 -0.00295 0.00000 -0.00295 2.50122 D32 0.43751 0.00009 -0.00059 0.00000 -0.00059 0.43692 D33 -1.68112 0.00006 -0.00048 0.00000 -0.00048 -1.68160 D34 -2.37216 0.00030 -0.00811 0.00000 -0.00811 -2.38027 D35 -0.22252 -0.00003 -0.01036 0.00000 -0.01036 -0.23288 D36 1.87951 0.00007 -0.00972 0.00000 -0.00972 1.86979 D37 0.30191 -0.00008 -0.01025 0.00000 -0.01025 0.29167 D38 -2.89091 0.00016 0.01298 0.00000 0.01299 -2.87793 D39 -1.76428 -0.00006 -0.00940 0.00000 -0.00940 -1.77369 D40 1.32607 0.00018 0.01383 0.00000 0.01383 1.33990 D41 2.37241 0.00009 -0.00739 0.00000 -0.00739 2.36502 D42 -0.82042 0.00033 0.01585 0.00000 0.01585 -0.80457 D43 0.51158 -0.00002 0.00801 0.00000 0.00801 0.51959 D44 -1.54345 0.00003 0.01002 0.00000 0.01002 -1.53343 D45 2.64403 -0.00000 0.00887 0.00000 0.00887 2.65289 D46 2.60273 0.00013 0.00867 0.00000 0.00867 2.61140 D47 0.54771 0.00018 0.01068 0.00000 0.01068 0.55838 D48 -1.54800 0.00015 0.00953 0.00000 0.00953 -1.53848 D49 -1.57825 -0.00006 0.00623 0.00000 0.00623 -1.57202 D50 2.64991 -0.00001 0.00824 0.00000 0.00824 2.65815 D51 0.55420 -0.00004 0.00709 0.00000 0.00709 0.56129 D52 3.10612 0.00019 0.01651 0.00000 0.01651 3.12263 D53 -0.05380 0.00016 0.01724 0.00000 0.01724 -0.03655 D54 0.01907 -0.00007 -0.00823 0.00000 -0.00822 0.01085 D55 -3.14084 -0.00010 -0.00750 0.00000 -0.00749 3.13485 D56 3.13746 -0.00007 -0.00440 0.00000 -0.00439 3.13307 D57 -0.00926 0.00004 -0.00678 0.00000 -0.00678 -0.01604 D58 -0.05503 0.00015 0.01867 0.00000 0.01867 -0.03636 D59 3.08143 0.00026 0.01628 0.00000 0.01628 3.09772 D60 -0.00258 0.00003 0.00440 0.00000 0.00440 0.00182 D61 3.13855 -0.00003 -0.00095 0.00000 -0.00095 3.13760 D62 -3.12446 0.00007 0.00365 0.00000 0.00365 -3.12081 D63 0.01666 0.00000 -0.00170 0.00000 -0.00169 0.01497 D64 -3.11541 -0.00024 -0.01308 0.00000 -0.01308 -3.12850 D65 0.02435 -0.00007 -0.01164 0.00000 -0.01164 0.01271 D66 0.02662 -0.00018 -0.00802 0.00000 -0.00802 0.01860 D67 -3.11680 -0.00001 -0.00659 0.00000 -0.00659 -3.12338 D68 2.16737 -0.00000 0.00414 0.00000 0.00414 2.17151 D69 0.05302 0.00011 0.00627 0.00000 0.00627 0.05929 D70 -2.05432 -0.00001 0.00506 0.00000 0.00506 -2.04926 D71 -0.97469 -0.00007 -0.00116 0.00000 -0.00116 -0.97585 D72 -3.08904 0.00004 0.00097 0.00000 0.00097 -3.08807 D73 1.08681 -0.00007 -0.00024 0.00000 -0.00024 1.08656 D74 -0.07138 0.00019 0.02611 0.00000 0.02611 -0.04527 D75 -3.10317 -0.00027 -0.01523 0.00000 -0.01523 -3.11840 D76 3.06850 0.00034 0.02746 0.00000 0.02745 3.09595 D77 0.03671 -0.00011 -0.01389 0.00000 -0.01388 0.02283 D78 0.08596 -0.00022 -0.02939 0.00000 -0.02939 0.05657 D79 -3.05044 -0.00033 -0.02699 0.00000 -0.02698 -3.07743 D80 3.11854 0.00022 0.01166 0.00000 0.01166 3.13021 D81 -0.01786 0.00011 0.01407 0.00000 0.01407 -0.00379 D82 -0.58483 0.00005 -0.00290 0.00000 -0.00290 -0.58774 D83 1.40518 -0.00012 -0.00554 0.00000 -0.00554 1.39964 D84 -2.67920 -0.00001 -0.00465 0.00000 -0.00465 -2.68385 D85 1.46174 -0.00001 -0.00542 0.00000 -0.00542 1.45632 D86 -2.83144 -0.00017 -0.00805 0.00000 -0.00805 -2.83949 D87 -0.63263 -0.00007 -0.00716 0.00000 -0.00716 -0.63979 D88 -2.69615 0.00004 -0.00380 0.00000 -0.00380 -2.69994 D89 -0.70614 -0.00012 -0.00643 0.00000 -0.00643 -0.71257 D90 1.49267 -0.00002 -0.00554 0.00000 -0.00554 1.48713 D91 2.97142 0.00006 0.00948 0.00000 0.00948 2.98089 D92 1.02979 0.00018 0.01118 0.00000 0.01118 1.04097 D93 -1.18154 0.00007 0.00957 0.00000 0.00957 -1.17197 Item Value Threshold Converged? Maximum Force 0.003721 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.233153 0.001800 NO RMS Displacement 0.032039 0.001200 NO Predicted change in Energy=-4.514186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.220288 0.069971 -0.055262 2 8 0 0.197542 0.231481 1.534019 3 6 0 1.406280 0.263295 2.317963 4 6 0 1.018810 0.061669 3.777219 5 8 0 0.344607 -1.195602 3.946158 6 6 0 1.115642 -2.086276 4.729812 7 7 0 1.078881 -3.426829 4.107061 8 6 0 0.679606 -3.628354 2.798497 9 6 0 0.659734 -4.845713 2.204603 10 6 0 1.077786 -6.012319 2.978936 11 8 0 1.123138 -7.164323 2.571811 12 7 0 1.449040 -5.711912 4.304962 13 6 0 1.507694 -4.474815 4.917095 14 8 0 1.906195 -4.304925 6.062218 15 1 0 1.765725 -6.491968 4.869955 16 6 0 0.220971 -5.063012 0.784699 17 1 0 1.003220 -5.571410 0.209487 18 1 0 -0.013931 -4.111490 0.298436 19 1 0 -0.666137 -5.705718 0.740263 20 1 0 0.364337 -2.729324 2.284974 21 6 0 2.523954 -1.477259 4.811974 22 6 0 2.238128 0.025229 4.714040 23 8 0 1.814150 0.582805 5.952101 24 1 0 2.518230 0.437972 6.603772 25 1 0 3.090539 0.586658 4.302121 26 1 0 3.126640 -1.812673 3.959754 27 1 0 3.042420 -1.767758 5.728659 28 1 0 0.673596 -2.192971 5.723859 29 1 0 0.328512 0.852463 4.085678 30 1 0 2.088061 -0.524877 1.981011 31 1 0 1.892350 1.236343 2.184229 32 8 0 1.002596 -1.340015 -0.203528 33 1 0 0.955000 -1.677324 -1.113150 34 8 0 1.329087 1.140310 -0.570345 35 1 0 0.894582 1.834815 -1.093008 36 8 0 -1.093734 0.186037 -0.711034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597629 0.000000 3 C 2.660103 1.441051 0.000000 4 C 3.914795 2.394841 1.523226 0.000000 5 O 4.198630 2.806530 2.430340 1.436600 0.000000 6 C 5.324283 4.053147 3.379641 2.351697 1.414888 7 N 5.503611 4.558568 4.114010 3.504572 2.354447 8 C 4.693881 4.090185 3.987969 3.832652 2.710651 9 C 5.428080 5.142101 5.164508 5.165700 4.056554 10 C 6.850980 6.468977 6.318871 6.126505 4.967276 11 O 7.749300 7.525401 7.437346 7.326585 6.174185 12 N 7.345172 6.675949 6.297070 5.813592 4.663214 13 C 6.858340 5.942300 5.405133 4.702979 3.612302 14 O 7.707500 6.633481 5.927731 5.007576 4.072364 15 H 8.348963 7.667623 7.230176 6.685964 5.560977 16 C 5.201255 5.347306 5.667927 5.987827 4.996695 17 H 5.701601 6.006418 6.217066 6.667874 5.791734 18 H 4.202925 4.520264 5.023369 5.530257 4.683677 19 H 5.897220 6.051969 6.512540 6.732378 5.624991 20 H 3.651507 3.059104 3.168991 3.231837 2.261023 21 C 5.602748 4.367719 3.240187 2.388404 2.361888 22 C 5.178795 3.784054 2.547515 1.538083 2.380230 23 O 6.236329 4.717658 3.670886 2.373659 3.057138 24 H 7.053984 5.579483 4.431152 3.221687 3.802119 25 H 5.243290 4.019698 2.622627 2.200726 3.292917 26 H 5.302036 4.317681 3.156701 2.826557 2.849678 27 H 6.692938 5.448421 4.293597 3.354090 3.283727 28 H 6.222912 4.864089 4.262652 2.998664 2.064751 29 H 4.215612 2.629398 2.152561 1.094080 2.052875 30 H 2.826451 2.084692 1.095252 2.171105 2.711330 31 H 3.028454 2.074824 1.095888 2.163457 3.378499 32 O 1.619274 2.477253 3.015208 4.220347 4.204010 33 H 2.170707 3.350341 3.967643 5.190750 5.118715 34 O 1.624922 2.556308 3.019509 4.490106 5.179237 35 H 2.155519 3.155601 3.790281 5.184457 5.905853 36 O 1.473148 2.590313 3.928214 4.962129 5.066280 6 7 8 9 10 6 C 0.000000 7 N 1.478597 0.000000 8 C 2.509603 1.382886 0.000000 9 C 3.768159 2.410034 1.354647 0.000000 10 C 4.298931 2.820891 2.423716 1.461277 0.000000 11 O 5.517570 4.040769 3.570880 2.392809 1.222669 12 N 3.665636 2.323314 2.683781 2.405164 1.409403 13 C 2.427735 1.392232 2.427073 2.866045 2.511015 14 O 2.706046 2.297420 3.551640 4.089904 3.620509 15 H 4.455600 3.232467 3.697416 3.322270 2.068641 16 C 5.022480 3.801473 2.514751 1.501951 2.539684 17 H 5.708952 4.449274 3.253178 2.150606 2.805318 18 H 5.001451 4.021023 2.639075 2.150902 3.462669 19 H 5.673764 4.424224 3.219130 2.154492 2.854283 20 H 2.637272 2.077761 1.082292 2.138416 3.430547 21 C 1.536553 2.527046 3.476049 4.649751 5.100804 22 C 2.391376 3.691745 4.409871 5.702164 6.388190 23 O 3.017598 4.474589 5.382031 6.696657 7.271699 24 H 3.442501 4.820993 5.864782 7.122080 7.537942 25 H 3.350778 4.493650 5.083287 6.310234 7.024848 26 H 2.170705 2.611611 3.260857 4.285500 4.774603 27 H 2.193540 3.039338 4.198875 5.250711 5.425593 28 H 1.093123 2.073812 3.258543 4.407084 4.720740 29 H 3.109770 4.344634 4.675234 6.009771 6.993677 30 H 3.307487 3.736290 3.504797 4.556285 5.668204 31 H 4.257119 5.109226 5.051074 6.205736 7.337450 32 O 4.990744 4.789759 3.788532 4.266915 5.653686 33 H 5.859458 5.506970 4.379879 4.597103 5.962586 34 O 6.208710 6.542132 5.874613 6.631805 7.988783 35 H 7.023465 7.399972 6.710905 7.453781 8.842614 36 O 6.296630 6.402117 5.478241 6.074051 7.533326 11 12 13 14 15 11 O 0.000000 12 N 2.284627 0.000000 13 C 3.589107 1.381505 0.000000 14 O 4.579550 2.297076 1.224326 0.000000 15 H 2.479203 1.013901 2.034136 2.494871 0.000000 16 C 2.902271 3.784372 4.367874 5.591680 4.595378 17 H 2.851723 4.122064 4.859896 6.055891 4.811321 18 H 3.972523 4.555643 4.876408 6.078280 5.452764 19 H 2.946795 4.145008 4.866887 6.074729 4.856594 20 H 4.508577 3.762016 3.358879 4.373491 4.775302 21 C 6.270830 4.398271 3.166888 3.152845 5.072039 22 C 7.584326 5.805583 4.563460 4.547307 6.536156 23 O 8.480675 6.516888 5.171525 4.889836 7.157220 24 H 8.717677 6.651975 5.291649 4.812789 7.183068 25 H 8.181830 6.508957 5.338736 5.331810 7.223885 26 H 5.880524 4.258823 3.259523 3.481546 4.957455 27 H 6.540049 4.485769 3.215925 2.799907 4.968448 28 H 5.903544 3.872664 2.559961 2.468630 4.516998 29 H 8.197077 6.662933 5.519204 5.744079 7.524715 30 H 6.735159 5.719653 4.955747 5.565797 6.637476 31 H 8.444708 7.278206 6.343015 6.763478 8.182662 32 O 6.452875 6.295973 6.025187 6.990477 7.270848 33 H 6.611683 6.773323 6.670478 7.700323 7.722410 34 O 8.881581 8.410467 7.853250 8.600845 9.382920 35 H 9.719445 9.295084 8.735484 9.482459 10.278674 36 O 8.349813 8.149338 7.756727 8.662867 9.160770 16 17 18 19 20 16 C 0.000000 17 H 1.096017 0.000000 18 H 1.094086 1.781537 0.000000 19 H 1.096361 1.756848 1.778242 0.000000 20 H 2.778034 3.576768 2.449449 3.508124 0.000000 21 C 5.863471 6.344887 5.809652 6.680972 3.552090 22 C 6.737866 7.289607 6.456143 7.554431 4.122987 23 O 7.817640 8.456334 7.572464 8.535842 5.149755 24 H 8.330656 8.904764 8.177207 9.070054 5.772611 25 H 7.247444 7.682991 6.909401 8.148218 4.743079 26 H 5.393384 5.718524 5.343500 6.317126 3.357895 27 H 6.577385 7.006237 6.657453 7.358330 4.467181 28 H 5.730384 6.475400 5.795569 6.242637 3.494174 29 H 6.775017 7.533009 6.253103 7.429056 4.009116 30 H 5.050926 5.457351 4.484777 5.997181 2.814819 31 H 6.665888 7.143925 5.982428 7.538110 4.251057 32 O 3.930424 4.251504 2.994390 4.768100 2.920650 33 H 3.950128 4.112858 2.975999 4.721354 3.605944 34 O 6.445562 6.764726 5.489981 7.250291 4.904860 35 H 7.180498 7.520670 6.174145 7.915578 5.702919 36 O 5.614105 6.196190 4.544639 6.082917 4.427342 21 22 23 24 25 21 C 0.000000 22 C 1.532566 0.000000 23 O 2.459181 1.422477 0.000000 24 H 2.622724 1.954457 0.970247 0.000000 25 H 2.200164 1.100674 2.086053 2.376393 0.000000 26 H 1.096363 2.176301 3.380885 3.525110 2.423903 27 H 1.092478 2.211593 2.661526 2.430195 2.753290 28 H 2.183484 2.896189 3.009633 3.331484 3.948328 29 H 3.282540 2.173888 2.400702 3.362657 2.783216 30 H 3.018507 2.791878 4.131772 4.741523 2.761887 31 H 3.829830 2.826004 3.824929 4.534477 2.518573 32 O 5.242960 5.250991 6.499817 7.197063 5.326579 33 H 6.132596 6.204937 7.467536 8.152856 6.245903 34 O 6.103174 5.476722 6.564175 7.305840 5.210582 35 H 6.963727 6.229087 7.214339 7.989232 5.957141 36 O 6.808659 6.368563 7.280837 8.161871 6.542198 26 27 28 29 30 26 H 0.000000 27 H 1.771478 0.000000 28 H 3.045344 2.406689 0.000000 29 H 3.866306 4.114637 3.475254 0.000000 30 H 2.579242 4.062071 4.334993 3.069642 0.000000 31 H 3.737975 4.786467 5.076863 2.491678 1.783675 32 O 4.697647 6.287661 5.997474 4.864014 2.571944 33 H 5.519846 7.153729 6.862199 5.815507 3.490816 34 O 5.698518 7.146315 7.152443 4.771012 3.139794 35 H 6.619415 8.007926 7.920958 5.301343 4.054890 36 O 6.604745 7.899033 7.084560 5.047312 4.228040 31 32 33 34 35 31 H 0.000000 32 O 3.623626 0.000000 33 H 4.498976 0.971316 0.000000 34 O 2.813213 2.528471 2.893725 0.000000 35 H 3.477642 3.298847 3.512717 0.971755 0.000000 36 O 4.289801 2.642158 2.798415 2.607776 2.611087 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.362567 -1.203313 -0.081275 2 8 0 2.645734 0.145958 -0.548217 3 6 0 2.103309 1.090969 0.394842 4 6 0 1.197916 2.045518 -0.372827 5 8 0 0.140408 1.319644 -1.019824 6 6 0 -1.118098 1.647362 -0.462443 7 7 0 -1.897301 0.404734 -0.275442 8 6 0 -1.313249 -0.848681 -0.289839 9 6 0 -2.007242 -1.996332 -0.099209 10 6 0 -3.447872 -1.916271 0.132105 11 8 0 -4.195700 -2.862835 0.331326 12 7 0 -3.955389 -0.601584 0.111059 13 6 0 -3.259467 0.581173 -0.048105 14 8 0 -3.781956 1.686787 0.011885 15 1 0 -4.948598 -0.501110 0.288360 16 6 0 -1.371678 -3.357022 -0.120179 17 1 0 -1.582111 -3.898826 0.809025 18 1 0 -0.287716 -3.279972 -0.247118 19 1 0 -1.775741 -3.968250 -0.935740 20 1 0 -0.248619 -0.842362 -0.484460 21 6 0 -0.826040 2.400753 0.844499 22 6 0 0.515070 3.077435 0.540718 23 8 0 0.366470 4.264160 -0.229375 24 1 0 -0.190632 4.880150 0.272197 25 1 0 1.100883 3.271697 1.452074 26 1 0 -0.721316 1.688396 1.671295 27 1 0 -1.624487 3.101235 1.100068 28 1 0 -1.687539 2.269820 -1.157570 29 1 0 1.776138 2.553165 -1.150623 30 1 0 1.543632 0.559929 1.172231 31 1 0 2.927718 1.641417 0.862096 32 8 0 2.170386 -1.900823 0.763849 33 1 0 2.383760 -2.822942 0.982073 34 8 0 4.397144 -0.747085 1.085720 35 1 0 5.310600 -0.890418 0.786785 36 8 0 3.972322 -1.991269 -1.166396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556409 0.1992953 0.1352085 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2006.9873418530 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001159 0.000529 0.001235 Ang= -0.20 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84058542 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000607415 0.000330313 0.000784785 2 8 0.000080304 -0.000756807 -0.000261899 3 6 0.000134308 0.000358958 0.000041315 4 6 -0.000282376 -0.000232840 -0.000113105 5 8 0.000355435 -0.000148643 0.000068753 6 6 -0.000557874 0.000532703 -0.000081406 7 7 0.000537194 -0.000184238 -0.000168318 8 6 -0.000211512 0.000020340 -0.000096419 9 6 0.000167056 -0.000036226 0.000184538 10 6 -0.000194973 -0.000029316 0.000008152 11 8 -0.000120439 -0.000006732 0.000011364 12 7 0.000638278 0.000086066 -0.000214914 13 6 -0.000226553 0.000079348 0.000138092 14 8 -0.000143756 -0.000067733 0.000064325 15 1 -0.000188712 -0.000033588 0.000047064 16 6 -0.000107835 0.000135620 -0.000121445 17 1 0.000029426 -0.000047707 -0.000009636 18 1 0.000022816 0.000009370 0.000094177 19 1 0.000049018 -0.000047329 0.000004193 20 1 -0.000009655 0.000038906 0.000102144 21 6 -0.000036417 -0.000234441 -0.000001333 22 6 0.000119874 0.000293675 0.000249063 23 8 -0.000095371 -0.000291897 -0.000239507 24 1 0.000038827 0.000098658 -0.000031413 25 1 -0.000006958 -0.000015994 0.000042162 26 1 -0.000090733 0.000037321 -0.000063116 27 1 0.000042018 -0.000021859 -0.000026397 28 1 0.000121485 -0.000046824 0.000016483 29 1 0.000075617 0.000070947 0.000017424 30 1 -0.000059420 -0.000066171 -0.000057546 31 1 -0.000122664 -0.000005537 -0.000051808 32 8 -0.000047335 -0.000118210 0.000749135 33 1 0.000332080 0.000001684 -0.000220372 34 8 0.000622119 -0.000190266 -0.001252112 35 1 -0.000386178 0.000087311 0.000559648 36 8 0.000130322 0.000401140 -0.000172072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252112 RMS 0.000269735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941852 RMS 0.000175061 Search for a local minimum. Step number 25 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 22 23 24 25 DE= -4.22D-04 DEPred=-4.51D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.5194D-01 8.6062D-01 Trust test= 9.34D-01 RLast= 2.87D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 -1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00009 0.00221 0.00309 0.00491 0.00584 Eigenvalues --- 0.00771 0.00908 0.01081 0.01329 0.01360 Eigenvalues --- 0.01447 0.01497 0.01594 0.01762 0.02115 Eigenvalues --- 0.02414 0.02886 0.03155 0.03672 0.04027 Eigenvalues --- 0.04412 0.05195 0.05272 0.05354 0.05549 Eigenvalues --- 0.05831 0.05891 0.06143 0.06471 0.06837 Eigenvalues --- 0.07213 0.07250 0.07367 0.07654 0.08196 Eigenvalues --- 0.09058 0.11254 0.11877 0.12826 0.13223 Eigenvalues --- 0.13647 0.14524 0.15172 0.15620 0.15968 Eigenvalues --- 0.15996 0.16007 0.16042 0.16054 0.16122 Eigenvalues --- 0.16975 0.17189 0.18452 0.18909 0.21034 Eigenvalues --- 0.22047 0.22909 0.22994 0.24048 0.24931 Eigenvalues --- 0.25007 0.25053 0.25380 0.26807 0.29291 Eigenvalues --- 0.29627 0.30062 0.31279 0.32368 0.32936 Eigenvalues --- 0.33223 0.34065 0.34103 0.34161 0.34224 Eigenvalues --- 0.34242 0.34287 0.34339 0.34381 0.34439 Eigenvalues --- 0.34630 0.35437 0.36523 0.38890 0.40678 Eigenvalues --- 0.41656 0.42575 0.42879 0.44044 0.44494 Eigenvalues --- 0.44964 0.47196 0.47724 0.48032 0.50628 Eigenvalues --- 0.51297 0.52205 0.53030 0.56072 0.76686 Eigenvalues --- 0.90034 0.91838 Eigenvalue 1 is 9.47D-05 Eigenvector: D5 D6 D4 D8 D7 1 0.50309 0.49975 0.47956 0.27256 0.25060 D9 D11 D12 D10 D37 1 0.24730 0.09062 0.08908 0.08799 -0.06203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.21936016D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40276 0.00000 0.00000 0.59724 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00805067 RMS(Int)= 0.00009082 Iteration 2 RMS(Cart)= 0.00009134 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01908 -0.00050 0.00110 0.00000 0.00110 3.02018 R2 3.05998 0.00019 0.00021 0.00000 0.00021 3.06019 R3 3.07066 0.00031 0.00026 0.00000 0.00026 3.07092 R4 2.78385 -0.00001 0.00007 0.00000 0.00007 2.78392 R5 2.72319 -0.00020 -0.00028 0.00000 -0.00028 2.72291 R6 2.87848 -0.00009 -0.00020 0.00000 -0.00020 2.87828 R7 2.06973 0.00003 0.00001 0.00000 0.00001 2.06973 R8 2.07093 -0.00005 -0.00005 0.00000 -0.00005 2.07088 R9 2.71478 -0.00018 0.00018 0.00000 0.00018 2.71496 R10 2.90655 0.00002 0.00016 0.00000 0.00016 2.90672 R11 2.06751 0.00001 0.00003 0.00000 0.00003 2.06754 R12 2.67375 -0.00037 -0.00044 0.00000 -0.00044 2.67331 R13 2.79414 0.00005 0.00033 0.00000 0.00033 2.79447 R14 2.90366 -0.00009 -0.00010 0.00000 -0.00010 2.90356 R15 2.06570 -0.00003 -0.00005 0.00000 -0.00005 2.06565 R16 2.61328 -0.00012 0.00005 0.00000 0.00005 2.61332 R17 2.63094 0.00000 -0.00005 0.00000 -0.00005 2.63089 R18 2.55991 -0.00012 -0.00011 0.00000 -0.00011 2.55980 R19 2.04524 -0.00001 -0.00002 0.00000 -0.00002 2.04521 R20 2.76141 -0.00007 0.00007 0.00000 0.00007 2.76148 R21 2.83828 0.00003 0.00003 0.00000 0.00003 2.83830 R22 2.31051 -0.00000 -0.00001 0.00000 -0.00001 2.31050 R23 2.66339 0.00005 -0.00015 0.00000 -0.00015 2.66324 R24 2.61067 0.00008 0.00028 0.00000 0.00028 2.61095 R25 1.91600 -0.00001 0.00004 0.00000 0.00004 1.91604 R26 2.31364 0.00000 0.00002 0.00000 0.00002 2.31366 R27 2.07117 0.00005 -0.00004 0.00000 -0.00004 2.07113 R28 2.06752 -0.00004 -0.00006 0.00000 -0.00006 2.06747 R29 2.07182 -0.00001 -0.00004 0.00000 -0.00004 2.07178 R30 2.89613 0.00010 -0.00002 0.00000 -0.00002 2.89611 R31 2.07183 -0.00001 -0.00000 0.00000 -0.00000 2.07182 R32 2.06448 0.00000 -0.00002 0.00000 -0.00002 2.06447 R33 2.68809 -0.00030 -0.00020 0.00000 -0.00020 2.68789 R34 2.07997 -0.00003 -0.00008 0.00000 -0.00008 2.07989 R35 1.83350 -0.00001 -0.00000 0.00000 -0.00000 1.83350 R36 1.83552 0.00019 0.00011 0.00000 0.00011 1.83563 R37 1.83635 -0.00007 0.00019 0.00000 0.00019 1.83654 A1 1.75788 -0.00093 0.00486 0.00000 0.00485 1.76273 A2 1.83222 0.00094 0.00449 0.00000 0.00448 1.83670 A3 2.00662 0.00012 -0.00539 0.00000 -0.00539 2.00124 A4 1.78736 -0.00011 -0.00730 0.00000 -0.00730 1.78006 A5 2.04742 0.00067 0.00271 0.00000 0.00271 2.05013 A6 1.99946 -0.00067 0.00110 0.00000 0.00110 2.00056 A7 2.13111 -0.00007 -0.00020 0.00000 -0.00020 2.13091 A8 1.88060 -0.00019 -0.00062 0.00000 -0.00062 1.87998 A9 1.91653 -0.00002 0.00014 0.00000 0.00014 1.91667 A10 1.90207 0.00002 -0.00005 0.00000 -0.00005 1.90203 A11 1.93673 -0.00001 -0.00007 0.00000 -0.00007 1.93666 A12 1.92545 0.00018 0.00049 0.00000 0.00049 1.92593 A13 1.90215 0.00002 0.00010 0.00000 0.00010 1.90225 A14 1.92611 -0.00008 -0.00032 0.00000 -0.00032 1.92579 A15 1.96599 0.00005 0.00106 0.00000 0.00106 1.96705 A16 1.91231 0.00002 -0.00038 0.00000 -0.00038 1.91193 A17 1.85426 -0.00001 -0.00011 0.00000 -0.00011 1.85415 A18 1.87896 0.00004 0.00027 0.00000 0.00027 1.87923 A19 1.92365 -0.00003 -0.00053 0.00000 -0.00053 1.92312 A20 1.93940 0.00009 -0.00004 0.00000 -0.00004 1.93936 A21 1.90065 -0.00006 0.00051 0.00000 0.00051 1.90116 A22 1.85415 0.00005 -0.00013 0.00000 -0.00012 1.85402 A23 1.92275 0.00006 0.00043 0.00000 0.00043 1.92319 A24 1.98740 -0.00010 -0.00065 0.00000 -0.00065 1.98675 A25 1.85924 0.00006 -0.00011 0.00000 -0.00011 1.85912 A26 1.93981 -0.00000 -0.00001 0.00000 -0.00001 1.93981 A27 2.13867 -0.00036 -0.00013 0.00000 -0.00012 2.13855 A28 2.01502 0.00028 0.00014 0.00000 0.00015 2.01516 A29 2.12915 0.00008 0.00010 0.00000 0.00011 2.12925 A30 2.15321 -0.00000 -0.00008 0.00000 -0.00008 2.15313 A31 1.99548 -0.00010 -0.00042 0.00000 -0.00042 1.99506 A32 2.13435 0.00011 0.00050 0.00000 0.00050 2.13486 A33 2.07251 0.00005 0.00012 0.00000 0.00012 2.07263 A34 2.15168 -0.00015 0.00012 0.00000 0.00012 2.15180 A35 2.05898 0.00010 -0.00025 0.00000 -0.00025 2.05873 A36 2.19737 -0.00001 -0.00029 0.00000 -0.00029 2.19707 A37 1.98641 -0.00004 0.00003 0.00000 0.00003 1.98644 A38 2.09941 0.00005 0.00026 0.00000 0.00026 2.09967 A39 2.23817 0.00002 0.00005 0.00000 0.00006 2.23824 A40 2.02926 -0.00002 0.00026 0.00000 0.00027 2.02953 A41 2.01392 0.00001 0.00016 0.00000 0.00017 2.01410 A42 1.98578 -0.00010 0.00004 0.00000 0.00004 1.98582 A43 2.14121 0.00011 0.00022 0.00000 0.00022 2.14143 A44 2.15616 -0.00000 -0.00027 0.00000 -0.00027 2.15590 A45 1.93346 0.00000 0.00008 0.00000 0.00008 1.93354 A46 1.93592 -0.00011 -0.00003 0.00000 -0.00003 1.93589 A47 1.93853 0.00001 0.00005 0.00000 0.00005 1.93859 A48 1.90012 0.00006 -0.00045 0.00000 -0.00045 1.89967 A49 1.85908 -0.00002 0.00012 0.00000 0.00012 1.85919 A50 1.89451 0.00007 0.00023 0.00000 0.00023 1.89474 A51 1.78669 -0.00005 -0.00038 0.00000 -0.00038 1.78631 A52 1.91879 -0.00000 -0.00031 0.00000 -0.00031 1.91848 A53 1.95459 0.00002 0.00028 0.00000 0.00028 1.95487 A54 1.93134 -0.00002 -0.00014 0.00000 -0.00014 1.93119 A55 1.98539 0.00005 0.00026 0.00000 0.00026 1.98565 A56 1.88599 0.00001 0.00025 0.00000 0.00025 1.88624 A57 1.78237 -0.00010 -0.00001 0.00000 -0.00001 1.78236 A58 1.85933 -0.00003 -0.00043 0.00000 -0.00043 1.85890 A59 1.95402 0.00004 0.00019 0.00000 0.00019 1.95421 A60 1.96519 0.00004 -0.00037 0.00000 -0.00037 1.96483 A61 1.96010 0.00002 0.00045 0.00000 0.00045 1.96055 A62 1.93544 0.00002 0.00012 0.00000 0.00012 1.93555 A63 1.88575 0.00000 0.00012 0.00000 0.00012 1.88587 A64 1.94385 0.00022 -0.00042 0.00000 -0.00042 1.94343 A65 1.91362 -0.00071 -0.00354 0.00000 -0.00354 1.91008 D1 1.02078 0.00002 0.00359 0.00000 0.00359 1.02436 D2 -0.83072 0.00019 0.00854 0.00000 0.00855 -0.82217 D3 -3.04407 0.00025 0.00731 0.00000 0.00731 -3.03676 D4 2.94991 -0.00010 -0.01935 0.00000 -0.01936 2.93056 D5 -1.44624 0.00059 -0.01520 0.00000 -0.01520 -1.46144 D6 0.75881 0.00007 -0.01787 0.00000 -0.01786 0.74095 D7 -1.98907 -0.00007 0.03483 0.00000 0.03484 -1.95423 D8 2.46444 0.00069 0.03075 0.00000 0.03075 2.49519 D9 0.22868 0.00035 0.03209 0.00000 0.03209 0.26077 D10 -2.88927 0.00020 0.00371 0.00000 0.00371 -2.88555 D11 -0.77788 0.00006 0.00333 0.00000 0.00333 -0.77455 D12 1.30449 0.00008 0.00352 0.00000 0.00352 1.30801 D13 1.03604 -0.00007 0.00376 0.00000 0.00376 1.03980 D14 3.10522 -0.00010 0.00409 0.00000 0.00409 3.10931 D15 -1.02999 -0.00009 0.00386 0.00000 0.00386 -1.02613 D16 -1.06266 0.00008 0.00402 0.00000 0.00402 -1.05864 D17 1.00653 0.00005 0.00435 0.00000 0.00435 1.01087 D18 -3.12869 0.00006 0.00412 0.00000 0.00412 -3.12457 D19 3.11058 -0.00005 0.00361 0.00000 0.00361 3.11419 D20 -1.10342 -0.00008 0.00394 0.00000 0.00394 -1.09948 D21 1.04455 -0.00007 0.00371 0.00000 0.00371 1.04826 D22 1.98248 0.00001 0.00312 0.00000 0.00312 1.98560 D23 -0.15376 0.00000 0.00209 0.00000 0.00209 -0.15167 D24 -2.21437 0.00002 0.00263 0.00000 0.00263 -2.21174 D25 -1.64034 0.00007 -0.00087 0.00000 -0.00087 -1.64121 D26 2.57854 0.00008 -0.00028 0.00000 -0.00028 2.57826 D27 0.46002 0.00005 -0.00026 0.00000 -0.00026 0.45976 D28 0.47043 -0.00000 -0.00072 0.00000 -0.00072 0.46972 D29 -1.59387 0.00000 -0.00013 0.00000 -0.00013 -1.59400 D30 2.57079 -0.00002 -0.00010 0.00000 -0.00010 2.57069 D31 2.50122 0.00003 -0.00073 0.00000 -0.00073 2.50049 D32 0.43692 0.00004 -0.00015 0.00000 -0.00015 0.43677 D33 -1.68160 0.00001 -0.00012 0.00000 -0.00012 -1.68172 D34 -2.38027 0.00008 -0.00202 0.00000 -0.00202 -2.38229 D35 -0.23288 -0.00005 -0.00258 0.00000 -0.00258 -0.23547 D36 1.86979 0.00002 -0.00242 0.00000 -0.00242 1.86736 D37 0.29167 -0.00004 -0.00256 0.00000 -0.00256 0.28911 D38 -2.87793 0.00007 0.00323 0.00000 0.00323 -2.87469 D39 -1.77369 0.00000 -0.00234 0.00000 -0.00234 -1.77603 D40 1.33990 0.00011 0.00345 0.00000 0.00345 1.34335 D41 2.36502 0.00003 -0.00184 0.00000 -0.00184 2.36318 D42 -0.80457 0.00013 0.00395 0.00000 0.00395 -0.80063 D43 0.51959 0.00004 0.00200 0.00000 0.00200 0.52158 D44 -1.53343 0.00010 0.00250 0.00000 0.00250 -1.53094 D45 2.65289 0.00008 0.00221 0.00000 0.00221 2.65510 D46 2.61140 -0.00006 0.00216 0.00000 0.00216 2.61356 D47 0.55838 -0.00000 0.00266 0.00000 0.00266 0.56104 D48 -1.53848 -0.00003 0.00237 0.00000 0.00237 -1.53610 D49 -1.57202 -0.00006 0.00155 0.00000 0.00155 -1.57046 D50 2.65815 -0.00000 0.00205 0.00000 0.00205 2.66020 D51 0.56129 -0.00002 0.00177 0.00000 0.00177 0.56306 D52 3.12263 0.00008 0.00411 0.00000 0.00411 3.12674 D53 -0.03655 0.00006 0.00429 0.00000 0.00429 -0.03226 D54 0.01085 -0.00004 -0.00205 0.00000 -0.00205 0.00880 D55 3.13485 -0.00006 -0.00187 0.00000 -0.00187 3.13298 D56 3.13307 -0.00002 -0.00110 0.00000 -0.00110 3.13197 D57 -0.01604 0.00004 -0.00169 0.00000 -0.00169 -0.01774 D58 -0.03636 0.00007 0.00465 0.00000 0.00465 -0.03170 D59 3.09772 0.00014 0.00406 0.00000 0.00406 3.10177 D60 0.00182 0.00003 0.00110 0.00000 0.00110 0.00292 D61 3.13760 -0.00001 -0.00024 0.00000 -0.00024 3.13737 D62 -3.12081 0.00005 0.00091 0.00000 0.00091 -3.11990 D63 0.01497 0.00001 -0.00042 0.00000 -0.00042 0.01454 D64 -3.12850 -0.00010 -0.00326 0.00000 -0.00326 -3.13176 D65 0.01271 -0.00005 -0.00290 0.00000 -0.00290 0.00981 D66 0.01860 -0.00006 -0.00200 0.00000 -0.00200 0.01660 D67 -3.12338 -0.00002 -0.00164 0.00000 -0.00164 -3.12503 D68 2.17151 0.00001 0.00103 0.00000 0.00103 2.17254 D69 0.05929 0.00001 0.00156 0.00000 0.00156 0.06086 D70 -2.04926 -0.00001 0.00126 0.00000 0.00126 -2.04800 D71 -0.97585 -0.00002 -0.00029 0.00000 -0.00029 -0.97614 D72 -3.08807 -0.00003 0.00024 0.00000 0.00024 -3.08783 D73 1.08656 -0.00004 -0.00006 0.00000 -0.00006 1.08650 D74 -0.04527 0.00010 0.00651 0.00000 0.00651 -0.03877 D75 -3.11840 -0.00012 -0.00380 0.00000 -0.00380 -3.12220 D76 3.09595 0.00014 0.00684 0.00000 0.00684 3.10280 D77 0.02283 -0.00008 -0.00346 0.00000 -0.00346 0.01937 D78 0.05657 -0.00012 -0.00733 0.00000 -0.00733 0.04925 D79 -3.07743 -0.00018 -0.00673 0.00000 -0.00673 -3.08415 D80 3.13021 0.00010 0.00291 0.00000 0.00291 3.13311 D81 -0.00379 0.00004 0.00350 0.00000 0.00350 -0.00029 D82 -0.58774 0.00001 -0.00072 0.00000 -0.00072 -0.58846 D83 1.39964 -0.00006 -0.00138 0.00000 -0.00138 1.39826 D84 -2.68385 0.00002 -0.00116 0.00000 -0.00116 -2.68501 D85 1.45632 -0.00003 -0.00135 0.00000 -0.00135 1.45497 D86 -2.83949 -0.00010 -0.00201 0.00000 -0.00201 -2.84149 D87 -0.63979 -0.00002 -0.00178 0.00000 -0.00178 -0.64158 D88 -2.69994 0.00000 -0.00094 0.00000 -0.00095 -2.70089 D89 -0.71257 -0.00007 -0.00160 0.00000 -0.00160 -0.71417 D90 1.48713 0.00000 -0.00138 0.00000 -0.00138 1.48575 D91 2.98089 0.00001 0.00236 0.00000 0.00236 2.98326 D92 1.04097 0.00013 0.00279 0.00000 0.00279 1.04375 D93 -1.17197 0.00005 0.00239 0.00000 0.00239 -1.16958 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.058886 0.001800 NO RMS Displacement 0.008066 0.001200 NO Predicted change in Energy=-2.256464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.219476 0.076803 -0.056288 2 8 0 0.197727 0.239077 1.533512 3 6 0 1.406808 0.266670 2.316814 4 6 0 1.018881 0.061678 3.775368 5 8 0 0.346863 -1.197286 3.941166 6 6 0 1.117078 -2.086573 4.726778 7 7 0 1.083632 -3.427877 4.105045 8 6 0 0.684792 -3.631296 2.796615 9 6 0 0.663536 -4.849736 2.205127 10 6 0 1.078149 -6.015727 2.982298 11 8 0 1.118731 -7.168908 2.578030 12 7 0 1.451465 -5.713104 4.307157 13 6 0 1.508216 -4.475184 4.918138 14 8 0 1.902427 -4.304421 6.064627 15 1 0 1.762675 -6.493144 4.875247 16 6 0 0.225025 -5.069425 0.785500 17 1 0 1.006363 -5.580936 0.211853 18 1 0 -0.006951 -4.118505 0.296728 19 1 0 -0.663625 -5.710034 0.742076 20 1 0 0.371363 -2.732523 2.281542 21 6 0 2.524626 -1.476200 4.810926 22 6 0 2.236766 0.025966 4.714219 23 8 0 1.809175 0.580835 5.952133 24 1 0 2.513024 0.438381 6.604575 25 1 0 3.088905 0.589559 4.304816 26 1 0 3.128058 -1.809886 3.958558 27 1 0 3.042825 -1.767113 5.727621 28 1 0 0.673576 -2.193293 5.720144 29 1 0 0.326899 0.850769 4.084462 30 1 0 2.087001 -0.521955 1.977709 31 1 0 1.894533 1.239161 2.185293 32 8 0 0.990950 -1.338486 -0.211812 33 1 0 0.923839 -1.680061 -1.118669 34 8 0 1.340427 1.131418 -0.577899 35 1 0 0.906607 1.845211 -1.074689 36 8 0 -1.096300 0.208326 -0.705683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598209 0.000000 3 C 2.660342 1.440902 0.000000 4 C 3.914188 2.394093 1.523118 0.000000 5 O 4.197520 2.807522 2.430056 1.436693 0.000000 6 C 5.325749 4.055958 3.380772 2.351554 1.414655 7 N 5.508743 4.565541 4.117268 3.505692 2.354829 8 C 4.701657 4.100299 3.993201 3.835053 2.710830 9 C 5.438931 5.154034 5.171319 5.168550 4.056415 10 C 6.862160 6.480486 6.326089 6.129219 4.967049 11 O 7.761998 7.537739 7.445740 7.329731 6.173669 12 N 7.353943 6.685314 6.302472 5.815328 4.663337 13 C 6.864864 5.949566 5.409468 4.704093 3.612178 14 O 7.713173 6.639305 5.931830 5.008410 4.072241 15 H 8.358570 7.677177 7.236526 6.687948 5.560858 16 C 5.214624 5.361014 5.675866 5.991472 4.996652 17 H 5.718488 6.022726 6.227818 6.673671 5.793022 18 H 4.216219 4.534320 5.030828 5.534185 4.684083 19 H 5.908023 6.063021 6.518242 6.733821 5.623180 20 H 3.657981 3.069219 3.173097 3.233937 2.260952 21 C 5.604936 4.370134 3.241559 2.388455 2.361552 22 C 5.179748 3.784176 2.548396 1.538168 2.380272 23 O 6.235569 4.715694 3.670987 2.373267 3.056806 24 H 7.053949 5.578171 4.431489 3.221612 3.802816 25 H 5.245548 4.020183 2.624092 2.200903 3.293000 26 H 5.304567 4.320409 3.157548 2.825763 2.847916 27 H 6.695142 5.450681 4.294930 3.354417 3.283951 28 H 6.223078 4.865258 4.262828 2.997713 2.064832 29 H 4.213832 2.626442 2.152198 1.094095 2.053159 30 H 2.825474 2.084666 1.095255 2.170964 2.709117 31 H 3.030112 2.074640 1.095861 2.163694 3.378557 32 O 1.619384 2.482754 3.023808 4.225973 4.204999 33 H 2.170565 3.353266 3.978136 5.195602 5.115457 34 O 1.625060 2.561267 3.021847 4.494293 5.179960 35 H 2.153267 3.144025 3.774160 5.168815 5.893124 36 O 1.473186 2.586397 3.924850 4.957350 5.064748 6 7 8 9 10 6 C 0.000000 7 N 1.478772 0.000000 8 C 2.509695 1.382911 0.000000 9 C 3.768221 2.409949 1.354587 0.000000 10 C 4.299183 2.820914 2.423782 1.461312 0.000000 11 O 5.517903 4.040832 3.570824 2.392659 1.222664 12 N 3.666009 2.323449 2.683924 2.405154 1.409325 13 C 2.427976 1.392208 2.427145 2.866043 2.511117 14 O 2.706558 2.297545 3.551849 4.089982 3.620601 15 H 4.456086 3.232672 3.697663 3.322414 2.068757 16 C 5.022633 3.801483 2.514794 1.501965 2.539533 17 H 5.710287 4.449559 3.253536 2.150657 2.805274 18 H 5.001753 4.021147 2.639189 2.150870 3.462540 19 H 5.672585 4.423880 3.218775 2.154527 2.854088 20 H 2.636763 2.077501 1.082281 2.138644 3.430749 21 C 1.536498 2.526613 3.476619 4.651300 5.103282 22 C 2.390958 3.691862 4.411507 5.704653 6.390931 23 O 3.015885 4.473021 5.381782 6.696540 7.271104 24 H 3.442409 4.820660 5.865600 7.123197 7.538917 25 H 3.350796 4.494532 5.086260 6.314827 7.030078 26 H 2.170428 2.611327 3.261471 4.288248 4.779572 27 H 2.193683 3.037981 4.198368 5.250862 5.426553 28 H 1.093096 2.073858 3.258067 4.405920 4.719161 29 H 3.108847 4.345099 4.677130 6.011737 6.994849 30 H 3.308498 3.738542 3.507820 4.561542 5.675255 31 H 4.257239 5.111189 5.055545 6.212118 7.344052 32 O 4.996520 4.796812 3.794910 4.275239 5.664497 33 H 5.862750 5.510679 4.381086 4.600241 5.969903 34 O 6.208457 6.540878 5.873725 6.631562 7.989085 35 H 7.011436 7.393676 6.710315 7.459128 8.847763 36 O 6.298987 6.412268 5.493731 6.095394 7.554354 11 12 13 14 15 11 O 0.000000 12 N 2.284723 0.000000 13 C 3.589422 1.381653 0.000000 14 O 4.579937 2.297054 1.224336 0.000000 15 H 2.479622 1.013923 2.034392 2.494928 0.000000 16 C 2.901672 3.784250 4.367883 5.591788 4.595364 17 H 2.851854 4.121541 4.860418 6.057011 4.811587 18 H 3.971959 4.555575 4.876514 6.078565 5.452827 19 H 2.945477 4.145289 4.866338 6.073707 4.856263 20 H 4.508656 3.762128 3.358712 4.373414 4.775492 21 C 6.274495 4.399638 3.168357 3.155587 5.074883 22 C 7.588117 5.806835 4.564288 4.548366 6.538309 23 O 8.480555 6.515181 5.169435 4.887441 7.155629 24 H 8.719402 6.651752 5.291203 4.812332 7.183289 25 H 8.188845 6.511895 5.341007 5.334388 7.228344 26 H 5.887476 4.262346 3.263203 3.487176 4.963617 27 H 6.542282 4.485643 3.216199 2.802144 4.969980 28 H 5.901507 3.871785 2.558684 2.466902 4.515385 29 H 8.198266 6.663233 5.518723 5.742762 7.524616 30 H 6.743880 5.725231 4.960760 5.571715 6.644999 31 H 8.452913 7.282349 6.345976 6.766135 8.187904 32 O 6.464779 6.306381 6.035133 7.001517 7.283146 33 H 6.620499 6.781107 6.678117 7.710034 7.732815 34 O 8.882817 8.409731 7.852933 8.601589 9.383444 35 H 9.728396 9.294583 8.730596 9.475202 10.279239 36 O 8.373334 8.165967 7.768277 8.671467 9.177702 16 17 18 19 20 16 C 0.000000 17 H 1.095994 0.000000 18 H 1.094057 1.781211 0.000000 19 H 1.096341 1.756890 1.778347 0.000000 20 H 2.778610 3.577750 2.450216 3.508095 0.000000 21 C 5.865449 6.348657 5.811080 6.681754 3.551432 22 C 6.741287 7.295378 6.459501 7.555918 4.123943 23 O 7.818509 8.459477 7.574017 8.534311 5.149649 24 H 8.332617 8.908934 8.179513 9.069896 5.773210 25 H 7.253378 7.691835 6.914837 8.152268 4.744987 26 H 5.396341 5.723653 5.344811 6.319317 3.356040 27 H 6.577981 7.008289 6.657686 7.357993 4.465892 28 H 5.729227 6.475194 5.795084 6.239930 3.493721 29 H 6.778070 7.538276 6.257162 7.429456 4.011543 30 H 5.056462 5.466197 4.488375 6.000741 2.814665 31 H 6.674199 7.155210 5.990568 7.544425 4.254830 32 O 3.937154 4.263579 2.997153 4.770529 2.923019 33 H 3.949936 4.122369 2.969129 4.714138 3.601991 34 O 6.446195 6.766905 5.490182 7.250105 4.903623 35 H 7.192847 7.537426 6.187187 7.927672 5.701440 36 O 5.641293 6.227248 4.573071 6.108207 4.441412 21 22 23 24 25 21 C 0.000000 22 C 1.532553 0.000000 23 O 2.458784 1.422373 0.000000 24 H 2.623534 1.954443 0.970246 0.000000 25 H 2.200436 1.100631 2.086010 2.375580 0.000000 26 H 1.096361 2.176185 3.380731 3.526241 2.424616 27 H 1.092470 2.211752 2.661796 2.431859 2.753252 28 H 2.183411 2.894920 3.006525 3.330390 3.947307 29 H 3.282154 2.173588 2.399625 3.361573 2.783067 30 H 3.021460 2.794841 4.133930 4.744642 2.766713 31 H 3.829380 2.825674 3.824887 4.533633 2.518112 32 O 5.253477 5.261138 6.507496 7.206740 5.340291 33 H 6.145256 6.217467 7.476076 8.164668 6.265211 34 O 6.102576 5.480142 6.569945 7.310486 5.214566 35 H 6.949117 6.212120 7.196493 7.970624 5.939543 36 O 6.810412 6.365369 7.273724 8.155981 6.539601 26 27 28 29 30 26 H 0.000000 27 H 1.771632 0.000000 28 H 3.045434 2.407287 0.000000 29 H 3.865414 4.114551 3.473032 0.000000 30 H 2.581924 4.065201 4.335546 3.069322 0.000000 31 H 3.736675 4.785848 5.076184 2.493024 1.783722 32 O 4.709717 6.298474 6.001627 4.867420 2.581095 33 H 5.536575 7.167242 6.862608 5.816701 3.504527 34 O 5.694412 7.145573 7.152883 4.779499 3.134030 35 H 6.605161 7.992730 7.907817 5.286002 4.039051 36 O 6.608595 7.900767 7.084595 5.038226 4.226974 31 32 33 34 35 31 H 0.000000 32 O 3.634121 0.000000 33 H 4.514451 0.971373 0.000000 34 O 2.820261 2.521226 2.893163 0.000000 35 H 3.459881 3.299636 3.525588 0.971854 0.000000 36 O 4.285492 2.644457 2.795984 2.608844 2.612890 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.367219 -1.202939 -0.082590 2 8 0 2.651568 0.148079 -0.548279 3 6 0 2.106569 1.090390 0.395768 4 6 0 1.199472 2.043314 -0.371696 5 8 0 0.141474 1.315516 -1.015930 6 6 0 -1.116603 1.646032 -0.459828 7 7 0 -1.898251 0.405110 -0.270341 8 6 0 -1.316777 -0.849531 -0.284718 9 6 0 -2.013596 -1.995788 -0.096452 10 6 0 -3.454763 -1.913066 0.130764 11 8 0 -4.205188 -2.858743 0.324320 12 7 0 -3.959141 -0.597216 0.112395 13 6 0 -3.260857 0.584170 -0.047887 14 8 0 -3.782058 1.690619 0.007955 15 1 0 -4.953264 -0.495007 0.283606 16 6 0 -1.381153 -3.357942 -0.117637 17 1 0 -1.595301 -3.900615 0.810183 18 1 0 -0.296647 -3.283200 -0.241013 19 1 0 -1.784237 -3.967029 -0.935256 20 1 0 -0.251746 -0.844800 -0.477121 21 6 0 -0.823878 2.400898 0.846049 22 6 0 0.517026 3.077046 0.540240 23 8 0 0.367520 4.261636 -0.232766 24 1 0 -0.187559 4.879700 0.268493 25 1 0 1.103451 3.273707 1.450635 26 1 0 -0.718228 1.689196 1.673290 27 1 0 -1.622158 3.101561 1.101612 28 1 0 -1.685081 2.268209 -1.155952 29 1 0 1.776499 2.549981 -1.151036 30 1 0 1.547486 0.557104 1.172050 31 1 0 2.929501 1.641973 0.864224 32 8 0 2.175335 -1.911327 0.754072 33 1 0 2.385398 -2.838697 0.952627 34 8 0 4.390999 -0.758640 1.098636 35 1 0 5.306481 -0.871111 0.792459 36 8 0 3.986129 -1.977802 -1.172001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558349 0.1988060 0.1350187 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2006.3524686503 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000297 0.000136 0.000300 Ang= -0.05 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84060770 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000575826 0.000156902 0.000489795 2 8 0.000483112 -0.000881289 -0.000670013 3 6 0.000182096 0.000243005 0.000074743 4 6 -0.000229970 -0.000235199 -0.000032472 5 8 0.000257506 -0.000099708 -0.000043769 6 6 -0.000341630 0.000356165 -0.000024651 7 7 0.000341120 -0.000112999 -0.000127797 8 6 -0.000119903 0.000063367 -0.000030890 9 6 0.000148900 -0.000062221 0.000133211 10 6 -0.000228885 -0.000010764 -0.000004365 11 8 -0.000056045 -0.000015067 0.000024716 12 7 0.000482799 0.000143070 -0.000155505 13 6 -0.000118168 -0.000031957 0.000144872 14 8 -0.000140417 -0.000032256 0.000008983 15 1 -0.000147044 -0.000000285 0.000020919 16 6 -0.000064648 0.000149536 -0.000126458 17 1 0.000037128 -0.000072476 0.000001599 18 1 -0.000019303 0.000040431 0.000103102 19 1 0.000040829 -0.000044437 -0.000000792 20 1 -0.000034261 0.000019592 0.000045324 21 6 -0.000042245 -0.000182388 -0.000048881 22 6 0.000095554 0.000225891 0.000209036 23 8 -0.000090711 -0.000205312 -0.000161255 24 1 0.000035589 0.000081652 -0.000026975 25 1 0.000010038 -0.000024195 0.000023460 26 1 -0.000067931 0.000026434 -0.000058143 27 1 0.000036572 -0.000015880 -0.000014655 28 1 0.000100677 -0.000032847 0.000029558 29 1 0.000059428 0.000061678 0.000016852 30 1 0.000007418 -0.000052084 -0.000029700 31 1 -0.000089346 -0.000002598 -0.000021575 32 8 -0.000534011 -0.000221423 0.001280511 33 1 0.000352050 0.000140364 -0.000183083 34 8 0.000128815 0.000175433 -0.000962879 35 1 -0.000148857 0.000226136 0.000465900 36 8 0.000249570 0.000225728 -0.000348722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280511 RMS 0.000258126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001747845 RMS 0.000214000 Search for a local minimum. Step number 26 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 22 23 24 25 26 DE= -2.23D-05 DEPred=-2.26D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 4.2372D-01 2.1448D-01 Trust test= 9.87D-01 RLast= 7.15D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 -1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00224 0.00248 0.00350 0.00501 Eigenvalues --- 0.00737 0.00893 0.01075 0.01276 0.01350 Eigenvalues --- 0.01441 0.01497 0.01580 0.01759 0.02115 Eigenvalues --- 0.02407 0.02892 0.03149 0.03665 0.04001 Eigenvalues --- 0.04358 0.05171 0.05270 0.05334 0.05544 Eigenvalues --- 0.05830 0.05880 0.06144 0.06454 0.06829 Eigenvalues --- 0.07212 0.07252 0.07365 0.07647 0.08165 Eigenvalues --- 0.09056 0.11083 0.11701 0.12232 0.13140 Eigenvalues --- 0.13628 0.14139 0.14987 0.15727 0.15968 Eigenvalues --- 0.15994 0.16007 0.16030 0.16053 0.16127 Eigenvalues --- 0.16900 0.17195 0.18488 0.19613 0.21030 Eigenvalues --- 0.21883 0.22765 0.23007 0.24018 0.24902 Eigenvalues --- 0.25007 0.25052 0.25378 0.26818 0.28766 Eigenvalues --- 0.29540 0.29776 0.30714 0.31233 0.32879 Eigenvalues --- 0.32947 0.34045 0.34099 0.34160 0.34202 Eigenvalues --- 0.34243 0.34283 0.34333 0.34367 0.34436 Eigenvalues --- 0.34573 0.35118 0.36518 0.38887 0.40655 Eigenvalues --- 0.41565 0.42571 0.42880 0.43977 0.44084 Eigenvalues --- 0.44962 0.47239 0.47644 0.48054 0.49970 Eigenvalues --- 0.51313 0.52013 0.53008 0.56036 0.76684 Eigenvalues --- 0.90033 0.91837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.51571798D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.98211 0.00000 0.01789 -2.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10060433 RMS(Int)= 0.06120325 Iteration 2 RMS(Cart)= 0.02758123 RMS(Int)= 0.03502382 Iteration 3 RMS(Cart)= 0.02356349 RMS(Int)= 0.01038981 Iteration 4 RMS(Cart)= 0.00993528 RMS(Int)= 0.00049583 Iteration 5 RMS(Cart)= 0.00042198 RMS(Int)= 0.00027748 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00027748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02018 -0.00082 -0.00253 -0.01006 -0.01258 3.00759 R2 3.06019 -0.00012 -0.00631 0.00990 0.00358 3.06378 R3 3.07092 0.00041 0.00325 0.01840 0.02165 3.09257 R4 2.78392 -0.00005 -0.00098 -0.00176 -0.00273 2.78118 R5 2.72291 0.00000 0.00136 0.00171 0.00307 2.72598 R6 2.87828 -0.00008 0.00141 -0.00113 0.00028 2.87856 R7 2.06973 0.00005 -0.00119 0.00105 -0.00013 2.06960 R8 2.07088 -0.00004 0.00086 -0.00209 -0.00124 2.06964 R9 2.71496 -0.00021 -0.00158 -0.00706 -0.00866 2.70630 R10 2.90672 0.00003 -0.00192 0.00789 0.00595 2.91267 R11 2.06754 0.00001 -0.00031 0.00073 0.00042 2.06796 R12 2.67331 -0.00030 0.00078 -0.00980 -0.00903 2.66428 R13 2.79447 -0.00005 0.00236 0.00878 0.01115 2.80562 R14 2.90356 -0.00008 0.00259 -0.00450 -0.00190 2.90166 R15 2.06565 -0.00001 0.00037 -0.00058 -0.00021 2.06544 R16 2.61332 -0.00012 -0.00060 -0.00545 -0.00613 2.60719 R17 2.63089 -0.00001 -0.00041 0.00385 0.00340 2.63429 R18 2.55980 -0.00011 0.00119 -0.00066 0.00049 2.56029 R19 2.04521 0.00000 -0.00028 -0.00098 -0.00126 2.04395 R20 2.76148 -0.00007 -0.00031 -0.00352 -0.00380 2.75768 R21 2.83830 0.00001 -0.00009 0.00130 0.00122 2.83952 R22 2.31050 0.00000 -0.00003 -0.00058 -0.00061 2.30989 R23 2.66324 0.00006 0.00250 0.00639 0.00897 2.67221 R24 2.61095 -0.00001 -0.00213 -0.00207 -0.00414 2.60680 R25 1.91604 -0.00003 -0.00007 -0.00067 -0.00074 1.91530 R26 2.31366 -0.00004 0.00101 0.00043 0.00145 2.31511 R27 2.07113 0.00006 -0.00014 0.00170 0.00156 2.07269 R28 2.06747 -0.00001 -0.00010 -0.00066 -0.00076 2.06671 R29 2.07178 -0.00001 0.00042 -0.00087 -0.00045 2.07134 R30 2.89611 0.00009 -0.00041 0.00085 0.00046 2.89657 R31 2.07182 0.00000 -0.00008 0.00011 0.00004 2.07186 R32 2.06447 0.00001 -0.00054 0.00002 -0.00053 2.06394 R33 2.68789 -0.00020 0.00062 -0.00889 -0.00826 2.67963 R34 2.07989 -0.00001 0.00070 -0.00057 0.00013 2.08002 R35 1.83350 -0.00000 -0.00011 0.00026 0.00016 1.83366 R36 1.83563 0.00010 -0.00019 0.00261 0.00242 1.83805 R37 1.83654 -0.00001 0.00017 0.00657 0.00674 1.84328 A1 1.76273 -0.00175 -0.03006 -0.01979 -0.04935 1.71338 A2 1.83670 0.00041 0.01478 0.02647 0.04076 1.87746 A3 2.00124 0.00078 0.00027 -0.01612 -0.01559 1.98564 A4 1.78006 0.00083 0.00222 -0.03826 -0.03550 1.74456 A5 2.05013 0.00045 0.02204 0.03197 0.05392 2.10405 A6 2.00056 -0.00079 -0.01083 0.01138 0.00062 2.00118 A7 2.13091 -0.00017 0.00399 0.00135 0.00534 2.13625 A8 1.87998 -0.00011 0.00168 0.00164 0.00332 1.88330 A9 1.91667 -0.00002 -0.00176 -0.00729 -0.00906 1.90761 A10 1.90203 0.00004 0.00108 -0.00203 -0.00095 1.90108 A11 1.93666 -0.00005 0.00416 0.00261 0.00677 1.94342 A12 1.92593 0.00013 -0.00370 0.00262 -0.00108 1.92485 A13 1.90225 0.00001 -0.00147 0.00226 0.00078 1.90303 A14 1.92579 -0.00010 0.00474 -0.00062 0.00415 1.92993 A15 1.96705 -0.00000 -0.00489 -0.00004 -0.00483 1.96221 A16 1.91193 0.00005 0.00164 0.00145 0.00304 1.91497 A17 1.85415 0.00004 -0.00111 -0.00227 -0.00353 1.85061 A18 1.87923 0.00002 -0.00437 0.00609 0.00177 1.88099 A19 1.92312 -0.00002 0.00392 -0.00442 -0.00049 1.92263 A20 1.93936 0.00004 0.00355 0.00023 0.00340 1.94276 A21 1.90116 -0.00015 -0.00030 0.00098 0.00072 1.90188 A22 1.85402 0.00006 0.00376 -0.00380 -0.00022 1.85380 A23 1.92319 0.00007 -0.00682 0.01327 0.00649 1.92968 A24 1.98675 -0.00002 0.00066 -0.00694 -0.00621 1.98054 A25 1.85912 0.00006 -0.00074 -0.00587 -0.00664 1.85248 A26 1.93981 -0.00002 0.00300 0.00331 0.00631 1.94611 A27 2.13855 -0.00036 0.00280 -0.01280 -0.01021 2.12834 A28 2.01516 0.00027 -0.00250 0.01121 0.00849 2.02365 A29 2.12925 0.00009 -0.00076 0.00311 0.00191 2.13116 A30 2.15313 0.00000 0.00100 0.00224 0.00307 2.15620 A31 1.99506 -0.00004 0.00341 0.00186 0.00533 2.00039 A32 2.13486 0.00004 -0.00440 -0.00426 -0.00860 2.12626 A33 2.07263 0.00002 -0.00129 -0.00059 -0.00199 2.07063 A34 2.15180 -0.00017 -0.00020 -0.00532 -0.00556 2.14625 A35 2.05873 0.00015 0.00158 0.00574 0.00727 2.06601 A36 2.19707 0.00003 0.00226 0.00232 0.00450 2.20157 A37 1.98644 -0.00004 0.00020 -0.00096 -0.00072 1.98572 A38 2.09967 0.00001 -0.00245 -0.00135 -0.00388 2.09579 A39 2.23824 0.00005 -0.00122 0.00492 0.00198 2.24022 A40 2.02953 -0.00003 -0.00245 -0.00415 -0.00843 2.02110 A41 2.01410 -0.00001 0.00117 0.00773 0.00703 2.02112 A42 1.98582 -0.00012 0.00060 -0.00413 -0.00355 1.98227 A43 2.14143 0.00007 -0.00215 0.00292 0.00077 2.14220 A44 2.15590 0.00005 0.00157 0.00116 0.00273 2.15863 A45 1.93354 -0.00001 -0.00252 0.00059 -0.00193 1.93160 A46 1.93589 -0.00013 0.00203 -0.00548 -0.00345 1.93244 A47 1.93859 0.00001 -0.00009 -0.00152 -0.00162 1.93697 A48 1.89967 0.00010 0.00193 0.00469 0.00662 1.90629 A49 1.85919 -0.00002 -0.00049 -0.00079 -0.00129 1.85790 A50 1.89474 0.00006 -0.00090 0.00291 0.00200 1.89674 A51 1.78631 -0.00005 0.00657 -0.00870 -0.00234 1.78397 A52 1.91848 -0.00000 0.00164 -0.00580 -0.00417 1.91431 A53 1.95487 0.00002 -0.00290 0.00847 0.00565 1.96052 A54 1.93119 -0.00003 -0.00013 -0.00586 -0.00595 1.92524 A55 1.98565 0.00005 -0.00092 0.00546 0.00458 1.99022 A56 1.88624 0.00001 -0.00370 0.00532 0.00160 1.88785 A57 1.78236 -0.00012 0.00070 -0.00766 -0.00709 1.77527 A58 1.85890 -0.00001 0.00280 -0.00103 0.00178 1.86068 A59 1.95421 0.00004 -0.00153 0.00329 0.00180 1.95601 A60 1.96483 0.00007 0.00293 -0.00040 0.00254 1.96736 A61 1.96055 0.00000 -0.00321 0.00025 -0.00290 1.95765 A62 1.93555 0.00001 -0.00123 0.00462 0.00337 1.93892 A63 1.88587 -0.00000 -0.00083 0.00423 0.00340 1.88927 A64 1.94343 0.00005 0.02661 -0.00452 0.02209 1.96552 A65 1.91008 -0.00020 0.00983 0.01744 0.02727 1.93735 D1 1.02436 0.00030 -0.04850 0.04225 -0.00702 1.01734 D2 -0.82217 -0.00011 -0.04501 0.08262 0.03800 -0.78416 D3 -3.03676 0.00006 -0.04265 0.05830 0.01603 -3.02072 D4 2.93056 0.00015 0.49224 0.17423 0.66544 -2.68719 D5 -1.46144 0.00031 0.49982 0.18602 0.68648 -0.77496 D6 0.74095 0.00024 0.50163 0.19078 0.69279 1.43374 D7 -1.95423 -0.00045 0.11008 0.17006 0.27969 -1.67454 D8 2.49519 0.00103 0.13736 0.19659 0.33424 2.82943 D9 0.26077 0.00034 0.11455 0.17756 0.29227 0.55304 D10 -2.88555 0.00021 -0.03847 0.12707 0.08861 -2.79694 D11 -0.77455 0.00007 -0.03343 0.12695 0.09350 -0.68105 D12 1.30801 0.00009 -0.03561 0.12412 0.08852 1.39653 D13 1.03980 -0.00010 -0.01592 -0.01278 -0.02862 1.01117 D14 3.10931 -0.00011 -0.01728 -0.01610 -0.03342 3.07589 D15 -1.02613 -0.00010 -0.01443 -0.02076 -0.03520 -1.06133 D16 -1.05864 0.00003 -0.01728 -0.00643 -0.02364 -1.08228 D17 1.01087 0.00001 -0.01863 -0.00975 -0.02844 0.98243 D18 -3.12457 0.00003 -0.01579 -0.01441 -0.03022 3.12840 D19 3.11419 -0.00004 -0.01571 -0.01276 -0.02839 3.08580 D20 -1.09948 -0.00006 -0.01706 -0.01607 -0.03319 -1.13267 D21 1.04826 -0.00004 -0.01422 -0.02074 -0.03497 1.01329 D22 1.98560 -0.00004 -0.04858 0.02321 -0.02540 1.96020 D23 -0.15167 -0.00000 -0.04470 0.02503 -0.01973 -0.17140 D24 -2.21174 -0.00002 -0.04650 0.02830 -0.01822 -2.22996 D25 -1.64121 0.00010 0.01439 0.00548 0.01982 -1.62139 D26 2.57826 0.00008 0.00968 0.00980 0.01948 2.59774 D27 0.45976 0.00005 0.01026 0.00283 0.01308 0.47284 D28 0.46972 0.00001 0.01661 0.00319 0.01977 0.48949 D29 -1.59400 -0.00001 0.01190 0.00751 0.01942 -1.57457 D30 2.57069 -0.00004 0.01249 0.00054 0.01302 2.58372 D31 2.50049 0.00005 0.01283 0.00687 0.01965 2.52014 D32 0.43677 0.00002 0.00812 0.01119 0.01930 0.45608 D33 -1.68172 -0.00000 0.00871 0.00423 0.01290 -1.66882 D34 -2.38229 0.00003 0.05124 -0.03383 0.01744 -2.36486 D35 -0.23547 -0.00005 0.05410 -0.04388 0.01026 -0.22521 D36 1.86736 0.00000 0.05618 -0.03483 0.02136 1.88872 D37 0.28911 -0.00003 -0.00226 -0.01933 -0.02164 0.26747 D38 -2.87469 0.00005 -0.04841 0.05724 0.00876 -2.86593 D39 -1.77603 0.00002 -0.00720 -0.01085 -0.01797 -1.79400 D40 1.34335 0.00009 -0.05335 0.06572 0.01243 1.35578 D41 2.36318 0.00001 -0.01089 -0.00640 -0.01729 2.34589 D42 -0.80063 0.00009 -0.05704 0.07017 0.01312 -0.78751 D43 0.52158 0.00006 -0.04073 0.04441 0.00371 0.52529 D44 -1.53094 0.00011 -0.04473 0.05824 0.01353 -1.51740 D45 2.65510 0.00009 -0.03927 0.04993 0.01065 2.66576 D46 2.61356 -0.00011 -0.03818 0.03897 0.00081 2.61437 D47 0.56104 -0.00005 -0.04217 0.05279 0.01064 0.57168 D48 -1.53610 -0.00007 -0.03672 0.04448 0.00776 -1.52834 D49 -1.57046 -0.00005 -0.03647 0.02887 -0.00758 -1.57804 D50 2.66020 0.00000 -0.04046 0.04269 0.00225 2.66245 D51 0.56306 -0.00002 -0.03501 0.03438 -0.00063 0.56243 D52 3.12674 0.00005 -0.03402 0.04723 0.01303 3.13978 D53 -0.03226 0.00003 -0.03382 0.03673 0.00277 -0.02949 D54 0.00880 -0.00003 0.01511 -0.03437 -0.01931 -0.01052 D55 3.13298 -0.00005 0.01531 -0.04487 -0.02958 3.10340 D56 3.13197 -0.00001 0.00909 0.00632 0.01515 -3.13606 D57 -0.01774 0.00004 0.01129 -0.00125 0.00994 -0.00779 D58 -0.03170 0.00005 -0.03679 0.08222 0.04544 0.01374 D59 3.10177 0.00011 -0.03459 0.07465 0.04023 -3.14118 D60 0.00292 0.00002 -0.00999 0.01580 0.00577 0.00869 D61 3.13737 -0.00000 0.00094 -0.01482 -0.01376 3.12361 D62 -3.11990 0.00005 -0.01028 0.02705 0.01661 -3.10329 D63 0.01454 0.00002 0.00065 -0.00357 -0.00292 0.01163 D64 -3.13176 -0.00006 0.02121 -0.05681 -0.03546 3.11597 D65 0.00981 -0.00005 0.02742 -0.04806 -0.02050 -0.01070 D66 0.01660 -0.00003 0.01088 -0.02779 -0.01678 -0.00019 D67 -3.12503 -0.00002 0.01709 -0.01904 -0.00183 -3.12686 D68 2.17254 0.00001 0.02452 -0.00043 0.02404 2.19659 D69 0.06086 -0.00002 0.02240 -0.00307 0.01930 0.08015 D70 -2.04800 -0.00001 0.02223 -0.00202 0.02018 -2.02782 D71 -0.97614 -0.00001 0.03534 -0.03085 0.00453 -0.97161 D72 -3.08783 -0.00004 0.03323 -0.03349 -0.00022 -3.08805 D73 1.08650 -0.00004 0.03306 -0.03243 0.00066 1.08717 D74 -0.03877 0.00008 -0.05759 0.11316 0.05566 0.01689 D75 -3.12220 -0.00008 0.02768 -0.07411 -0.04605 3.11493 D76 3.10280 0.00010 -0.05175 0.12137 0.06961 -3.11077 D77 0.01937 -0.00007 0.03351 -0.06591 -0.03210 -0.01273 D78 0.04925 -0.00009 0.06186 -0.12932 -0.06746 -0.01822 D79 -3.08415 -0.00014 0.05966 -0.12168 -0.06218 3.13685 D80 3.13311 0.00008 -0.02280 0.05623 0.03382 -3.11626 D81 -0.00029 0.00002 -0.02500 0.06386 0.03909 0.03881 D82 -0.58846 0.00000 0.01356 -0.02652 -0.01289 -0.60135 D83 1.39826 -0.00005 0.01841 -0.03209 -0.01367 1.38459 D84 -2.68501 0.00002 0.01652 -0.02596 -0.00942 -2.69442 D85 1.45497 -0.00003 0.01890 -0.04044 -0.02150 1.43347 D86 -2.84149 -0.00008 0.02375 -0.04602 -0.02228 -2.86377 D87 -0.64158 -0.00001 0.02186 -0.03988 -0.01803 -0.65960 D88 -2.70089 -0.00001 0.01331 -0.03399 -0.02062 -2.72151 D89 -0.71417 -0.00006 0.01816 -0.03956 -0.02140 -0.73557 D90 1.48575 0.00001 0.01627 -0.03343 -0.01714 1.46861 D91 2.98326 0.00000 -0.03623 0.05487 0.01858 3.00184 D92 1.04375 0.00011 -0.04001 0.06471 0.02476 1.06852 D93 -1.16958 0.00005 -0.03703 0.06096 0.02393 -1.14566 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.987071 0.001800 NO RMS Displacement 0.125404 0.001200 NO Predicted change in Energy=-6.943915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.191152 -0.091179 -0.020408 2 8 0 0.167719 0.201793 1.543769 3 6 0 1.372518 0.284591 2.332744 4 6 0 0.991137 0.078435 3.793016 5 8 0 0.336909 -1.183284 3.969079 6 6 0 1.129614 -2.070349 4.725710 7 7 0 1.108061 -3.407208 4.080271 8 6 0 0.668130 -3.585364 2.784817 9 6 0 0.636538 -4.789100 2.163829 10 6 0 1.080047 -5.968067 2.900643 11 8 0 1.085555 -7.117746 2.485526 12 7 0 1.515351 -5.687553 4.216478 13 6 0 1.549322 -4.470933 4.865783 14 8 0 1.941894 -4.326082 6.017208 15 1 0 1.807741 -6.488414 4.764542 16 6 0 0.133683 -4.971936 0.759715 17 1 0 0.885681 -5.477704 0.141889 18 1 0 -0.113211 -4.006835 0.308378 19 1 0 -0.759972 -5.606383 0.742391 20 1 0 0.318901 -2.683944 2.299670 21 6 0 2.530433 -1.444836 4.790408 22 6 0 2.219426 0.054600 4.723821 23 8 0 1.794159 0.581614 5.969666 24 1 0 2.511669 0.460586 6.611594 25 1 0 3.060044 0.635273 4.314287 26 1 0 3.112824 -1.751960 3.913741 27 1 0 3.078445 -1.746081 5.685851 28 1 0 0.705790 -2.207950 5.723736 29 1 0 0.295117 0.862309 4.107073 30 1 0 2.080309 -0.479346 1.993832 31 1 0 1.821005 1.274003 2.193464 32 8 0 0.965259 -1.515041 0.023465 33 1 0 1.446174 -1.704868 -0.800393 34 8 0 1.359124 0.845618 -0.681050 35 1 0 0.983684 1.671167 -1.040156 36 8 0 -1.126691 0.024355 -0.665356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.591549 0.000000 3 C 2.659728 1.442525 0.000000 4 C 3.900121 2.398405 1.523268 0.000000 5 O 4.138834 2.798070 2.429966 1.432113 0.000000 6 C 5.227184 4.026490 3.366159 2.346565 1.409878 7 N 5.352788 4.510319 4.093063 3.499414 2.356454 8 C 4.506232 4.016611 3.959429 3.813689 2.698550 9 C 5.199973 5.051067 5.129575 5.145181 4.043589 10 C 6.622725 6.382838 6.285203 6.112645 4.958625 11 O 7.513475 7.436732 7.409472 7.314607 6.162730 12 N 7.143116 6.606351 6.263813 5.805234 4.662442 13 C 6.700876 5.897371 5.390970 4.707352 3.616997 14 O 7.579730 6.607647 5.929398 5.025012 4.080195 15 H 8.150688 7.604072 7.209483 6.688364 5.562420 16 C 4.943045 5.232913 5.624963 5.953352 4.969428 17 H 5.433541 5.893846 6.183923 6.649251 5.778458 18 H 3.941206 4.395186 4.972101 5.481945 4.644974 19 H 5.648361 5.936137 6.463769 6.685047 5.583769 20 H 3.481596 2.986925 3.150143 3.211343 2.244823 21 C 5.518022 4.339870 3.220527 2.384235 2.356807 22 C 5.161672 3.787334 2.547037 1.541318 2.376102 23 O 6.237248 4.730554 3.673310 2.373992 3.039867 24 H 7.047886 5.589627 4.431388 3.225282 3.796680 25 H 5.248605 4.028551 2.626259 2.205033 3.292687 26 H 5.174156 4.255299 3.110588 2.804725 2.834107 27 H 6.605796 5.424332 4.275177 3.356864 3.283301 28 H 6.143350 4.854740 4.260998 3.006103 2.065147 29 H 4.237458 2.650102 2.154715 1.094318 2.050668 30 H 2.788682 2.079545 1.095184 2.175886 2.727009 31 H 3.069425 2.074872 1.095206 2.162552 3.375442 32 O 1.621280 2.427944 2.955893 4.092597 4.009085 33 H 2.188025 3.280991 3.712131 4.948397 4.924468 34 O 1.636519 2.604568 3.065597 4.554256 5.175430 35 H 2.184916 3.082455 3.667458 5.088851 5.801608 36 O 1.471739 2.566557 3.911825 4.936112 5.007845 6 7 8 9 10 6 C 0.000000 7 N 1.484670 0.000000 8 C 2.505055 1.379667 0.000000 9 C 3.768018 2.409296 1.354845 0.000000 10 C 4.304130 2.819629 2.420819 1.459300 0.000000 11 O 5.522371 4.038789 3.569530 2.393261 1.222340 12 N 3.673182 2.320433 2.680790 2.406844 1.414073 13 C 2.441020 1.394006 2.427170 2.869662 2.514639 14 O 2.723251 2.300289 3.552392 4.094736 3.626551 15 H 4.469973 3.232895 3.694012 3.320104 2.067467 16 C 5.014001 3.797879 2.511823 1.502608 2.543905 17 H 5.716728 4.455027 3.257814 2.150463 2.808728 18 H 4.980704 4.009768 2.630757 2.148666 3.462677 19 H 5.651628 4.412184 3.208660 2.153760 2.859114 20 H 2.630479 2.077601 1.081613 2.133314 3.424321 21 C 1.535495 2.525538 3.474540 4.655089 5.112187 22 C 2.388117 3.692344 4.406313 5.702677 6.394895 23 O 3.003658 4.466682 5.364225 6.683491 7.268231 24 H 3.445616 4.830895 5.866223 7.131475 7.559649 25 H 3.349063 4.495182 5.086680 6.318360 7.037250 26 H 2.166515 2.605121 3.257663 4.291667 4.788958 27 H 2.196579 3.036386 4.196257 5.256187 5.438395 28 H 1.092985 2.073889 3.245910 4.397734 4.716822 29 H 3.111203 4.346305 4.655029 5.985916 6.980375 30 H 3.301252 3.724362 3.502465 4.548336 5.652335 31 H 4.251468 5.097261 5.029142 6.177788 7.314144 32 O 4.737772 4.478657 3.464042 3.925389 5.302902 33 H 5.547215 5.180074 4.122542 4.353689 5.657436 34 O 6.147242 6.389033 5.667743 6.353386 7.702773 35 H 6.874988 7.212777 6.508542 7.219494 8.596342 36 O 6.208244 6.268231 5.306142 5.855136 7.314039 11 12 13 14 15 11 O 0.000000 12 N 2.286126 0.000000 13 C 3.589752 1.379461 0.000000 14 O 4.582519 2.297426 1.225101 0.000000 15 H 2.472150 1.013531 2.036481 2.502568 0.000000 16 C 2.913586 3.790821 4.372052 5.597141 4.597914 17 H 2.867459 4.128292 4.875365 6.079571 4.820856 18 H 3.981807 4.555247 4.873331 6.075863 5.450293 19 H 2.954439 4.153669 4.860499 6.063245 4.852714 20 H 4.503432 3.758631 3.360388 4.376164 4.771397 21 C 6.291428 4.400049 3.182063 3.186376 5.095158 22 C 7.598564 5.807360 4.577078 4.576051 6.556079 23 O 8.480655 6.515662 5.177523 4.910150 7.172015 24 H 8.745820 6.672993 5.319197 4.856967 7.224660 25 H 8.206844 6.509514 5.353483 5.363324 7.246924 26 H 5.911115 4.258223 3.277764 3.524451 4.986091 27 H 6.562657 4.487484 3.230409 2.838652 4.995319 28 H 5.893753 3.877480 2.562952 2.469932 4.522911 29 H 8.181411 6.663455 5.531017 5.768873 7.533487 30 H 6.730503 5.690760 4.945991 5.568132 6.622690 31 H 8.428977 7.255981 6.341877 6.782078 8.177147 32 O 6.120990 5.940860 5.703199 6.691840 6.922574 33 H 6.342441 6.405900 6.306133 7.320941 7.347213 34 O 8.574218 8.166548 7.685653 8.482497 9.145696 35 H 9.470260 9.059009 8.539641 9.310830 10.047505 36 O 8.113674 7.964834 7.613289 8.543956 8.972784 16 17 18 19 20 16 C 0.000000 17 H 1.096819 0.000000 18 H 1.093656 1.785766 0.000000 19 H 1.096103 1.756513 1.779107 0.000000 20 H 2.764178 3.575242 2.429405 3.482777 0.000000 21 C 5.867822 6.370084 5.800111 6.673206 3.553876 22 C 6.732795 7.306118 6.436815 7.534941 4.121666 23 O 7.793760 8.455983 7.532736 8.493486 5.129242 24 H 8.331363 8.931081 8.159558 9.053138 5.769661 25 H 7.255300 7.713965 6.904059 8.143049 4.752868 26 H 5.402908 5.750496 5.337641 6.317642 3.358546 27 H 6.583660 7.033401 6.649428 7.353446 4.467761 28 H 5.710379 6.471527 5.764794 6.205772 3.478574 29 H 6.728246 7.501148 6.189135 7.367380 3.980350 30 H 5.049334 5.462638 4.482797 5.993315 2.838371 31 H 6.626798 7.118240 5.931441 7.490446 4.234731 32 O 3.630937 3.965231 2.730075 4.498039 2.639171 33 H 3.851014 3.928911 2.993344 4.740157 3.440891 34 O 6.117307 6.394199 5.166531 6.938665 4.735458 35 H 6.934902 7.246599 5.938134 7.692890 5.528415 36 O 5.346241 5.913877 4.269168 5.815621 4.268021 21 22 23 24 25 21 C 0.000000 22 C 1.532797 0.000000 23 O 2.457488 1.418000 0.000000 24 H 2.635850 1.952925 0.970330 0.000000 25 H 2.198644 1.100700 2.084616 2.368301 0.000000 26 H 1.096381 2.172107 3.378058 3.540503 2.421179 27 H 1.092192 2.214919 2.673594 2.459190 2.748158 28 H 2.186953 2.900009 3.004446 3.342241 3.951326 29 H 3.284280 2.176174 2.407315 3.368547 2.781960 30 H 2.992594 2.785192 4.124896 4.732153 2.754409 31 H 3.826159 2.836969 3.839248 4.545166 2.537929 32 O 5.017813 5.111757 6.359272 7.049676 5.236710 33 H 5.700902 5.848982 7.154215 7.795000 5.851563 34 O 6.046073 5.529780 6.670156 7.393191 5.281171 35 H 6.789506 6.112593 7.140141 7.896172 5.835616 36 O 6.730411 6.343552 7.270861 8.147513 6.534433 26 27 28 29 30 26 H 0.000000 27 H 1.772453 0.000000 28 H 3.045951 2.417487 0.000000 29 H 3.848539 4.128335 3.494100 0.000000 30 H 2.524220 4.028882 4.334692 3.074530 0.000000 31 H 3.712762 4.785272 5.082373 2.481879 1.783626 32 O 4.449991 6.048268 5.748089 4.772498 2.489649 33 H 5.000300 6.688599 6.585250 5.656727 3.116364 34 O 5.561923 7.085929 7.125475 4.904948 3.070933 35 H 6.386873 7.829737 7.802244 5.255697 3.877161 36 O 6.488214 7.820194 7.011538 5.049732 4.196409 31 32 33 34 35 31 H 0.000000 32 O 3.635927 0.000000 33 H 4.239971 0.972654 0.000000 34 O 2.942733 2.494831 2.554760 0.000000 35 H 3.363800 3.359100 3.415992 0.975420 0.000000 36 O 4.292247 2.687093 3.102915 2.618013 2.702988 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.235123 -1.248021 -0.080842 2 8 0 2.643354 0.151571 -0.554108 3 6 0 2.133087 1.129188 0.375824 4 6 0 1.227190 2.080700 -0.395098 5 8 0 0.165302 1.360302 -1.030998 6 6 0 -1.083027 1.673736 -0.455506 7 7 0 -1.848821 0.418423 -0.250582 8 6 0 -1.245444 -0.821278 -0.301150 9 6 0 -1.912041 -1.986341 -0.117081 10 6 0 -3.347931 -1.937730 0.138680 11 8 0 -4.084696 -2.899891 0.298484 12 7 0 -3.876284 -0.626596 0.175730 13 6 0 -3.214443 0.568689 -0.014464 14 8 0 -3.762193 1.663515 0.032409 15 1 0 -4.876031 -0.557996 0.327536 16 6 0 -1.246123 -3.330949 -0.197176 17 1 0 -1.433863 -3.910950 0.714615 18 1 0 -0.167196 -3.220634 -0.337991 19 1 0 -1.650155 -3.920094 -1.028506 20 1 0 -0.188229 -0.798800 -0.528476 21 6 0 -0.777553 2.423808 0.849033 22 6 0 0.548870 3.118316 0.520815 23 8 0 0.375097 4.292104 -0.255554 24 1 0 -0.163141 4.917327 0.255264 25 1 0 1.143921 3.324921 1.423460 26 1 0 -0.638811 1.704505 1.664757 27 1 0 -1.580124 3.108551 1.131680 28 1 0 -1.678279 2.284631 -1.138951 29 1 0 1.802558 2.586451 -1.176571 30 1 0 1.586154 0.617627 1.174947 31 1 0 2.974808 1.676831 0.812938 32 8 0 1.923922 -1.801930 0.695359 33 1 0 2.145296 -2.440253 1.395068 34 8 0 4.219462 -0.962222 1.194928 35 1 0 5.149186 -0.887916 0.909382 36 8 0 3.848161 -2.030387 -1.166248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3500056 0.2101986 0.1395842 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2020.4155637404 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000921 0.001278 0.002019 Ang= -0.29 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.83884444 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.005093308 0.000436805 -0.001812074 2 8 -0.001986771 0.007111414 0.006890163 3 6 -0.001372409 -0.001289604 -0.001929476 4 6 0.001895837 0.001584099 0.001218272 5 8 -0.002423470 -0.000018743 -0.000481965 6 6 0.001502125 -0.005181213 0.000685704 7 7 0.000365525 0.002341479 0.001865749 8 6 -0.001138385 -0.000978450 -0.001974921 9 6 0.000228876 0.000039441 -0.000089983 10 6 -0.001045931 0.000166733 0.002298145 11 8 0.000931896 -0.000138526 -0.000490493 12 7 -0.001472469 -0.001638712 -0.002503596 13 6 0.000486804 0.001958162 0.000733961 14 8 -0.000112433 0.000265971 -0.001012133 15 1 0.000589820 0.000265668 0.000579414 16 6 0.000435931 -0.000423749 0.000476078 17 1 -0.000350162 0.000353959 -0.000108654 18 1 0.000136238 -0.000653925 -0.000372715 19 1 -0.000118928 -0.000223491 -0.000081080 20 1 0.000660074 0.000120804 0.000449437 21 6 0.000014191 0.000203129 -0.000207870 22 6 0.000143980 -0.000808492 -0.002188049 23 8 -0.000643343 0.000952295 0.001676221 24 1 -0.000076438 -0.000141570 -0.000175148 25 1 -0.000111932 0.000316380 -0.000140234 26 1 0.000211294 -0.000264792 0.000271844 27 1 -0.000117732 0.000000679 0.000294832 28 1 0.000054344 0.000827229 0.000185423 29 1 -0.000036528 -0.000202845 -0.000155119 30 1 0.000036984 0.000291092 0.000785625 31 1 0.000039577 0.000458218 0.000032753 32 8 0.001920121 0.001204236 -0.007805006 33 1 -0.001955946 -0.000932321 -0.000158855 34 8 -0.002323899 -0.000487895 0.003072638 35 1 -0.000429560 -0.004218766 0.000048953 36 8 0.000969410 -0.001294699 0.000122163 ------------------------------------------------------------------- Cartesian Forces: Max 0.007805006 RMS 0.001781793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012115088 RMS 0.001700698 Search for a local minimum. Step number 27 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 20 22 23 24 25 27 26 DE= 1.76D-03 DEPred=-6.94D-04 R=-2.54D+00 Trust test=-2.54D+00 RLast= 1.33D+00 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 -1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00225 0.00310 0.00426 0.00499 Eigenvalues --- 0.00746 0.00893 0.01090 0.01312 0.01370 Eigenvalues --- 0.01469 0.01494 0.01581 0.01758 0.02117 Eigenvalues --- 0.02411 0.02894 0.03151 0.03696 0.04061 Eigenvalues --- 0.04372 0.05199 0.05280 0.05358 0.05557 Eigenvalues --- 0.05799 0.05894 0.06118 0.06545 0.06809 Eigenvalues --- 0.07238 0.07301 0.07393 0.07641 0.08165 Eigenvalues --- 0.09049 0.11251 0.11654 0.12230 0.13408 Eigenvalues --- 0.13639 0.14466 0.15099 0.15918 0.15960 Eigenvalues --- 0.16007 0.16014 0.16023 0.16053 0.16157 Eigenvalues --- 0.16911 0.17198 0.18471 0.19195 0.20998 Eigenvalues --- 0.21948 0.22928 0.23041 0.24096 0.24898 Eigenvalues --- 0.25004 0.25052 0.25388 0.26802 0.29316 Eigenvalues --- 0.29351 0.30010 0.31079 0.32677 0.32934 Eigenvalues --- 0.33123 0.34073 0.34113 0.34160 0.34219 Eigenvalues --- 0.34244 0.34285 0.34330 0.34360 0.34440 Eigenvalues --- 0.34623 0.35630 0.36550 0.38901 0.40644 Eigenvalues --- 0.41638 0.42566 0.42963 0.44075 0.44437 Eigenvalues --- 0.44967 0.47286 0.47703 0.48180 0.50690 Eigenvalues --- 0.51649 0.51968 0.53002 0.56258 0.76688 Eigenvalues --- 0.90046 0.91836 RFO step: Lambda=-1.68060221D-04 EMin= 1.37970096D-03 Quartic linear search produced a step of -0.75434. Iteration 1 RMS(Cart)= 0.10803270 RMS(Int)= 0.02666080 Iteration 2 RMS(Cart)= 0.02258396 RMS(Int)= 0.00273976 Iteration 3 RMS(Cart)= 0.00249275 RMS(Int)= 0.00005224 Iteration 4 RMS(Cart)= 0.00002869 RMS(Int)= 0.00004374 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00759 0.00744 0.00949 0.00454 0.01404 3.02163 R2 3.06378 -0.00047 -0.00270 -0.00424 -0.00695 3.05683 R3 3.09257 -0.00592 -0.01633 -0.00348 -0.01981 3.07276 R4 2.78118 -0.00102 0.00206 -0.00052 0.00154 2.78272 R5 2.72598 -0.00137 -0.00231 -0.00126 -0.00357 2.72241 R6 2.87856 0.00089 -0.00021 0.00010 -0.00011 2.87845 R7 2.06960 -0.00042 0.00010 -0.00059 -0.00049 2.06911 R8 2.06964 0.00043 0.00093 0.00047 0.00140 2.07104 R9 2.70630 0.00298 0.00653 0.00347 0.00999 2.71629 R10 2.91267 -0.00124 -0.00449 -0.00255 -0.00705 2.90562 R11 2.06796 -0.00017 -0.00032 -0.00017 -0.00049 2.06747 R12 2.66428 0.00316 0.00681 0.00205 0.00886 2.67314 R13 2.80562 -0.00120 -0.00841 -0.00247 -0.01088 2.79474 R14 2.90166 0.00037 0.00143 0.00040 0.00184 2.90351 R15 2.06544 0.00004 0.00016 0.00043 0.00058 2.06603 R16 2.60719 0.00233 0.00462 0.00276 0.00736 2.61455 R17 2.63429 -0.00132 -0.00256 -0.00208 -0.00465 2.62964 R18 2.56029 0.00159 -0.00037 0.00002 -0.00037 2.55992 R19 2.04395 -0.00031 0.00095 -0.00005 0.00090 2.04485 R20 2.75768 0.00028 0.00287 0.00118 0.00405 2.76173 R21 2.83952 0.00016 -0.00092 0.00006 -0.00086 2.83866 R22 2.30989 0.00030 0.00046 0.00038 0.00084 2.31073 R23 2.67221 -0.00214 -0.00677 -0.00309 -0.00984 2.66237 R24 2.60680 0.00056 0.00312 0.00124 0.00438 2.61119 R25 1.91530 0.00027 0.00056 0.00022 0.00078 1.91608 R26 2.31511 -0.00096 -0.00109 0.00006 -0.00103 2.31408 R27 2.07269 -0.00034 -0.00118 -0.00062 -0.00179 2.07089 R28 2.06671 -0.00045 0.00057 -0.00032 0.00026 2.06697 R29 2.07134 0.00023 0.00034 0.00052 0.00086 2.07220 R30 2.89657 0.00009 -0.00035 -0.00070 -0.00104 2.89553 R31 2.07186 -0.00003 -0.00003 -0.00012 -0.00015 2.07171 R32 2.06394 0.00018 0.00040 0.00005 0.00045 2.06439 R33 2.67963 0.00184 0.00623 0.00279 0.00902 2.68865 R34 2.08002 0.00013 -0.00010 -0.00006 -0.00016 2.07986 R35 1.83366 -0.00015 -0.00012 -0.00001 -0.00013 1.83353 R36 1.83805 -0.00065 -0.00183 -0.00033 -0.00215 1.83590 R37 1.84328 -0.00342 -0.00508 -0.00210 -0.00718 1.83610 A1 1.71338 0.01212 0.03723 0.00686 0.04388 1.75726 A2 1.87746 -0.00134 -0.03074 0.00834 -0.02241 1.85505 A3 1.98564 -0.00305 0.01176 -0.00358 0.00811 1.99376 A4 1.74456 -0.00438 0.02678 -0.00455 0.02199 1.76655 A5 2.10405 -0.00412 -0.04068 0.00360 -0.03711 2.06694 A6 2.00118 0.00183 -0.00047 -0.00802 -0.00861 1.99257 A7 2.13625 0.00134 -0.00403 0.00068 -0.00335 2.13291 A8 1.88330 0.00077 -0.00250 -0.00109 -0.00360 1.87970 A9 1.90761 0.00071 0.00684 0.00493 0.01178 1.91938 A10 1.90108 -0.00075 0.00071 -0.00222 -0.00152 1.89957 A11 1.94342 0.00013 -0.00510 -0.00053 -0.00564 1.93779 A12 1.92485 -0.00111 0.00082 -0.00128 -0.00047 1.92438 A13 1.90303 0.00024 -0.00059 0.00020 -0.00039 1.90264 A14 1.92993 0.00193 -0.00313 0.00055 -0.00260 1.92734 A15 1.96221 -0.00057 0.00365 0.00293 0.00659 1.96880 A16 1.91497 -0.00086 -0.00230 -0.00267 -0.00497 1.91000 A17 1.85061 -0.00049 0.00266 0.00067 0.00332 1.85393 A18 1.88099 -0.00025 -0.00133 -0.00157 -0.00290 1.87809 A19 1.92263 0.00029 0.00037 0.00004 0.00042 1.92305 A20 1.94276 -0.00049 -0.00256 -0.00171 -0.00430 1.93846 A21 1.90188 0.00212 -0.00054 0.00208 0.00152 1.90340 A22 1.85380 -0.00053 0.00017 0.00056 0.00072 1.85452 A23 1.92968 -0.00051 -0.00490 -0.00284 -0.00775 1.92193 A24 1.98054 -0.00010 0.00469 0.00029 0.00498 1.98552 A25 1.85248 -0.00063 0.00501 0.00267 0.00769 1.86018 A26 1.94611 -0.00029 -0.00476 -0.00284 -0.00761 1.93851 A27 2.12834 0.00567 0.00770 0.00576 0.01355 2.14189 A28 2.02365 -0.00497 -0.00640 -0.00553 -0.01185 2.01180 A29 2.13116 -0.00071 -0.00144 -0.00033 -0.00167 2.12949 A30 2.15620 -0.00095 -0.00231 -0.00173 -0.00407 2.15213 A31 2.00039 -0.00011 -0.00402 -0.00191 -0.00594 1.99444 A32 2.12626 0.00106 0.00649 0.00381 0.01028 2.13654 A33 2.07063 0.00030 0.00150 0.00097 0.00249 2.07312 A34 2.14625 0.00155 0.00419 0.00152 0.00569 2.15194 A35 2.06601 -0.00185 -0.00549 -0.00241 -0.00792 2.05809 A36 2.20157 -0.00013 -0.00339 -0.00122 -0.00468 2.19689 A37 1.98572 0.00018 0.00054 0.00033 0.00089 1.98662 A38 2.09579 -0.00003 0.00293 0.00101 0.00387 2.09966 A39 2.24022 0.00005 -0.00149 -0.00077 -0.00226 2.23796 A40 2.02110 0.00066 0.00636 0.00356 0.00983 2.03093 A41 2.02112 -0.00070 -0.00530 -0.00231 -0.00770 2.01343 A42 1.98227 0.00113 0.00268 0.00158 0.00430 1.98657 A43 2.14220 -0.00097 -0.00058 -0.00054 -0.00114 2.14106 A44 2.15863 -0.00016 -0.00206 -0.00104 -0.00312 2.15551 A45 1.93160 0.00025 0.00146 -0.00094 0.00052 1.93212 A46 1.93244 0.00076 0.00260 0.00209 0.00469 1.93713 A47 1.93697 -0.00007 0.00122 0.00040 0.00162 1.93858 A48 1.90629 -0.00060 -0.00500 -0.00044 -0.00544 1.90085 A49 1.85790 -0.00017 0.00097 -0.00073 0.00025 1.85815 A50 1.89674 -0.00022 -0.00151 -0.00050 -0.00201 1.89473 A51 1.78397 0.00025 0.00176 -0.00042 0.00133 1.78530 A52 1.91431 0.00016 0.00314 0.00126 0.00440 1.91871 A53 1.96052 -0.00034 -0.00426 -0.00185 -0.00611 1.95441 A54 1.92524 0.00066 0.00449 0.00271 0.00720 1.93245 A55 1.99022 -0.00066 -0.00345 -0.00095 -0.00441 1.98581 A56 1.88785 -0.00002 -0.00121 -0.00056 -0.00176 1.88608 A57 1.77527 0.00135 0.00535 0.00252 0.00785 1.78313 A58 1.86068 -0.00037 -0.00134 -0.00109 -0.00243 1.85825 A59 1.95601 -0.00062 -0.00136 -0.00003 -0.00141 1.95460 A60 1.96736 -0.00093 -0.00191 -0.00174 -0.00366 1.96371 A61 1.95765 0.00034 0.00219 0.00171 0.00390 1.96155 A62 1.93892 0.00024 -0.00254 -0.00121 -0.00375 1.93517 A63 1.88927 -0.00026 -0.00256 -0.00121 -0.00377 1.88550 A64 1.96552 0.00026 -0.01667 0.00975 -0.00692 1.95860 A65 1.93735 -0.00299 -0.02057 -0.01203 -0.03260 1.90475 D1 1.01734 -0.00130 0.00530 -0.00155 0.00391 1.02125 D2 -0.78416 -0.00066 -0.02867 -0.00098 -0.02978 -0.81394 D3 -3.02072 0.00028 -0.01210 0.00558 -0.00655 -3.02727 D4 -2.68719 -0.00019 -0.50197 0.10038 -0.40145 -3.08864 D5 -0.77496 0.00036 -0.51784 0.10968 -0.40832 -1.18329 D6 1.43374 -0.00368 -0.52260 0.09741 -0.42515 1.00858 D7 -1.67454 0.00388 -0.21098 0.05297 -0.15787 -1.83241 D8 2.82943 -0.00726 -0.25213 0.04517 -0.20712 2.62230 D9 0.55304 0.00010 -0.22047 0.04903 -0.17142 0.38162 D10 -2.79694 -0.00201 -0.06684 -0.00087 -0.06771 -2.86465 D11 -0.68105 -0.00096 -0.07053 0.00073 -0.06980 -0.75085 D12 1.39653 -0.00069 -0.06677 0.00256 -0.06422 1.33231 D13 1.01117 0.00117 0.02159 0.01587 0.03746 1.04864 D14 3.07589 0.00148 0.02521 0.01899 0.04419 3.12008 D15 -1.06133 0.00083 0.02656 0.01914 0.04568 -1.01565 D16 -1.08228 -0.00028 0.01783 0.01082 0.02866 -1.05362 D17 0.98243 0.00003 0.02145 0.01394 0.03539 1.01782 D18 3.12840 -0.00062 0.02279 0.01409 0.03688 -3.11791 D19 3.08580 0.00009 0.02142 0.01179 0.03322 3.11901 D20 -1.13267 0.00039 0.02504 0.01491 0.03994 -1.09273 D21 1.01329 -0.00026 0.02638 0.01506 0.04143 1.05472 D22 1.96020 0.00053 0.01916 0.01066 0.02981 1.99001 D23 -0.17140 0.00042 0.01488 0.00637 0.02124 -0.15016 D24 -2.22996 0.00046 0.01374 0.00676 0.02049 -2.20947 D25 -1.62139 -0.00192 -0.01495 -0.00766 -0.02262 -1.64401 D26 2.59774 -0.00134 -0.01469 -0.00641 -0.02111 2.57663 D27 0.47284 -0.00103 -0.00986 -0.00418 -0.01404 0.45880 D28 0.48949 -0.00021 -0.01491 -0.00483 -0.01976 0.46973 D29 -1.57457 0.00037 -0.01465 -0.00359 -0.01824 -1.59282 D30 2.58372 0.00069 -0.00982 -0.00135 -0.01118 2.57253 D31 2.52014 -0.00063 -0.01483 -0.00630 -0.02114 2.49900 D32 0.45608 -0.00005 -0.01456 -0.00505 -0.01962 0.43646 D33 -1.66882 0.00027 -0.00973 -0.00282 -0.01256 -1.68138 D34 -2.36486 -0.00093 -0.01315 -0.00660 -0.01975 -2.38461 D35 -0.22521 -0.00017 -0.00774 -0.00474 -0.01247 -0.23768 D36 1.88872 -0.00113 -0.01611 -0.00944 -0.02553 1.86319 D37 0.26747 -0.00013 0.01633 -0.03489 -0.01858 0.24889 D38 -2.86593 -0.00003 -0.00661 -0.02103 -0.02762 -2.89355 D39 -1.79400 -0.00083 0.01356 -0.03718 -0.02364 -1.81764 D40 1.35578 -0.00073 -0.00938 -0.02332 -0.03268 1.32310 D41 2.34589 0.00004 0.01304 -0.03568 -0.02265 2.32324 D42 -0.78751 0.00013 -0.00989 -0.02182 -0.03169 -0.81920 D43 0.52529 -0.00019 -0.00280 0.00095 -0.00183 0.52346 D44 -1.51740 -0.00114 -0.01021 -0.00247 -0.01267 -1.53008 D45 2.66576 -0.00100 -0.00804 -0.00142 -0.00944 2.65631 D46 2.61437 0.00202 -0.00061 0.00406 0.00346 2.61783 D47 0.57168 0.00106 -0.00802 0.00064 -0.00738 0.56430 D48 -1.52834 0.00120 -0.00585 0.00170 -0.00415 -1.53250 D49 -1.57804 0.00093 0.00572 0.00567 0.01139 -1.56665 D50 2.66245 -0.00003 -0.00170 0.00225 0.00055 2.66300 D51 0.56243 0.00011 0.00048 0.00331 0.00378 0.56621 D52 3.13978 0.00022 -0.00983 0.01183 0.00205 -3.14136 D53 -0.02949 0.00039 -0.00209 0.01910 0.01703 -0.01246 D54 -0.01052 0.00010 0.01457 -0.00291 0.01166 0.00114 D55 3.10340 0.00028 0.02231 0.00436 0.02663 3.13003 D56 -3.13606 -0.00021 -0.01143 -0.01297 -0.02435 3.12277 D57 -0.00779 -0.00032 -0.00750 -0.01310 -0.02053 -0.02832 D58 0.01374 -0.00016 -0.03428 0.00088 -0.03340 -0.01966 D59 -3.14118 -0.00026 -0.03035 0.00076 -0.02958 3.11243 D60 0.00869 0.00007 -0.00436 0.00063 -0.00372 0.00497 D61 3.12361 0.00008 0.01038 0.00406 0.01447 3.13808 D62 -3.10329 -0.00009 -0.01253 -0.00706 -0.01962 -3.12291 D63 0.01163 -0.00008 0.00220 -0.00363 -0.00143 0.01020 D64 3.11597 0.00058 0.02675 0.01245 0.03921 -3.12800 D65 -0.01070 -0.00017 0.01547 0.00318 0.01867 0.00797 D66 -0.00019 0.00052 0.01266 0.00913 0.02180 0.02162 D67 -3.12686 -0.00023 0.00138 -0.00014 0.00126 -3.12560 D68 2.19659 -0.00005 -0.01814 0.01684 -0.00130 2.19529 D69 0.08015 0.00003 -0.01456 0.01662 0.00207 0.08222 D70 -2.02782 -0.00015 -0.01522 0.01558 0.00035 -2.02746 D71 -0.97161 -0.00001 -0.00342 0.02030 0.01689 -0.95472 D72 -3.08805 0.00007 0.00017 0.02009 0.02026 -3.06779 D73 1.08717 -0.00011 -0.00050 0.01905 0.01855 1.10571 D74 0.01689 0.00010 -0.04198 -0.00567 -0.04765 -0.03075 D75 3.11493 0.00043 0.03474 0.00828 0.04313 -3.12512 D76 -3.11077 -0.00060 -0.05251 -0.01431 -0.06685 3.10556 D77 -0.01273 -0.00026 0.02421 -0.00035 0.02392 0.01119 D78 -0.01822 0.00005 0.05089 0.00364 0.05454 0.03632 D79 3.13685 0.00016 0.04691 0.00376 0.05066 -3.09568 D80 -3.11626 -0.00032 -0.02551 -0.01043 -0.03584 3.13109 D81 0.03881 -0.00021 -0.02949 -0.01031 -0.03972 -0.00091 D82 -0.60135 -0.00040 0.00972 0.00208 0.01181 -0.58954 D83 1.38459 -0.00047 0.01031 0.00148 0.01178 1.39637 D84 -2.69442 -0.00062 0.00710 -0.00018 0.00692 -2.68751 D85 1.43347 0.00020 0.01622 0.00446 0.02069 1.45416 D86 -2.86377 0.00013 0.01681 0.00386 0.02067 -2.84311 D87 -0.65960 -0.00002 0.01360 0.00221 0.01580 -0.64380 D88 -2.72151 0.00021 0.01555 0.00510 0.02066 -2.70084 D89 -0.73557 0.00013 0.01614 0.00450 0.02064 -0.71493 D90 1.46861 -0.00002 0.01293 0.00285 0.01577 1.48438 D91 3.00184 0.00053 -0.01402 -0.01341 -0.02743 2.97441 D92 1.06852 -0.00041 -0.01868 -0.01495 -0.03362 1.03490 D93 -1.14566 -0.00032 -0.01805 -0.01488 -0.03293 -1.17859 Item Value Threshold Converged? Maximum Force 0.012115 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.610846 0.001800 NO RMS Displacement 0.113971 0.001200 NO Predicted change in Energy=-6.560542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.224256 0.088702 -0.062673 2 8 0 0.201894 0.263664 1.526546 3 6 0 1.407974 0.279619 2.314295 4 6 0 1.013624 0.061772 3.769354 5 8 0 0.346654 -1.202020 3.924580 6 6 0 1.115912 -2.089437 4.713080 7 7 0 1.094880 -3.430693 4.090362 8 6 0 0.663118 -3.646579 2.793745 9 6 0 0.638589 -4.869602 2.211772 10 6 0 1.082960 -6.026469 2.986373 11 8 0 1.127457 -7.181551 2.587619 12 7 0 1.488299 -5.711252 4.298334 13 6 0 1.542711 -4.469127 4.901231 14 8 0 1.955384 -4.287958 6.039836 15 1 0 1.818368 -6.484155 4.865572 16 6 0 0.165660 -5.104338 0.805464 17 1 0 0.928827 -5.633059 0.223260 18 1 0 -0.068024 -4.158805 0.307732 19 1 0 -0.729875 -5.736996 0.791084 20 1 0 0.331742 -2.753328 2.280701 21 6 0 2.520104 -1.473083 4.808436 22 6 0 2.224560 0.027564 4.716267 23 8 0 1.784068 0.573072 5.954277 24 1 0 2.480583 0.423754 6.613047 25 1 0 3.076324 0.598818 4.316861 26 1 0 3.130721 -1.801055 3.959049 27 1 0 3.033340 -1.765302 5.727456 28 1 0 0.666392 -2.198323 5.703720 29 1 0 0.314873 0.844882 4.078304 30 1 0 2.089748 -0.505063 1.970321 31 1 0 1.895643 1.253818 2.195056 32 8 0 0.978995 -1.335721 -0.196954 33 1 0 1.126090 -1.587635 -1.123639 34 8 0 1.365909 1.105064 -0.617310 35 1 0 0.935901 1.873934 -1.027162 36 8 0 -1.090122 0.249070 -0.706959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598978 0.000000 3 C 2.662257 1.440636 0.000000 4 C 3.912577 2.393711 1.523209 0.000000 5 O 4.192747 2.814205 2.432010 1.437398 0.000000 6 C 5.324204 4.065280 3.384064 2.351336 1.414566 7 N 5.512878 4.584632 4.125392 3.508127 2.356758 8 C 4.722715 4.136245 4.024887 3.850524 2.711974 9 C 5.470790 5.197178 5.207393 5.185090 4.058336 10 C 6.886898 6.517143 6.350124 6.138774 4.969677 11 O 7.790789 7.577188 7.471443 7.339972 6.176723 12 N 7.365843 6.710981 6.311370 5.816609 4.666499 13 C 6.866765 5.965367 5.409342 4.700013 3.613639 14 O 7.706657 6.645432 5.919634 4.996214 4.072509 15 H 8.368467 7.700334 7.240586 6.685691 5.563485 16 C 5.265431 5.416339 5.727732 6.016010 4.998973 17 H 5.772064 6.082625 6.289815 6.709178 5.802827 18 H 4.273633 4.595280 5.089644 5.564715 4.690003 19 H 5.964732 6.116945 6.564315 6.748006 5.616379 20 H 3.685117 3.112532 3.218412 3.256661 2.260336 21 C 5.606941 4.377349 3.244924 2.388504 2.361898 22 C 5.181045 3.784342 2.549473 1.537590 2.380163 23 O 6.234687 4.712092 3.671108 2.372531 3.055615 24 H 7.054680 5.575890 4.432892 3.220185 3.797980 25 H 5.251173 4.020016 2.625937 2.200662 3.293630 26 H 5.309704 4.331069 3.162637 2.826341 2.847992 27 H 6.697304 5.457237 4.298044 3.354343 3.284194 28 H 6.219104 4.870925 4.263606 2.995057 2.064023 29 H 4.210428 2.619550 2.150841 1.094058 2.052912 30 H 2.822354 2.086114 1.094925 2.171604 2.709844 31 H 3.041114 2.072703 1.095948 2.162717 3.379610 32 O 1.617603 2.476362 3.016574 4.205446 4.171902 33 H 2.179233 3.362280 3.922434 5.164743 5.122571 34 O 1.626034 2.580505 3.045889 4.522762 5.195217 35 H 2.150287 3.106954 3.732296 5.128015 5.859049 36 O 1.472553 2.580323 3.920382 4.949567 5.061733 6 7 8 9 10 6 C 0.000000 7 N 1.478914 0.000000 8 C 2.512680 1.383562 0.000000 9 C 3.770105 2.409930 1.354651 0.000000 10 C 4.299166 2.820814 2.424304 1.461442 0.000000 11 O 5.517912 4.040822 3.571292 2.392773 1.222784 12 N 3.664455 2.323570 2.684695 2.405020 1.408866 13 C 2.424971 1.391548 2.427297 2.865485 2.510651 14 O 2.701572 2.296914 3.552242 4.089783 3.620384 15 H 4.453117 3.232339 3.698501 3.322848 2.069225 16 C 5.026139 3.801986 2.515112 1.502154 2.539317 17 H 5.722826 4.453366 3.259463 2.149718 2.795232 18 H 5.009100 4.023778 2.641440 2.151722 3.462377 19 H 5.665127 4.419729 3.212619 2.154860 2.861723 20 H 2.640481 2.077517 1.082091 2.139514 3.431581 21 C 1.536470 2.525694 3.497351 4.671092 5.110638 22 C 2.389728 3.691540 4.430973 5.724511 6.398992 23 O 3.012632 4.469820 5.389893 6.703817 7.270072 24 H 3.433414 4.810496 5.870082 7.126274 7.530704 25 H 3.350659 4.496040 5.115353 6.346461 7.045433 26 H 2.170525 2.611055 3.294382 4.321999 4.795158 27 H 2.193297 3.035000 4.214715 5.266075 5.429094 28 H 1.093294 2.074912 3.250448 4.396612 4.712983 29 H 3.107222 4.346158 4.684505 6.020303 6.999838 30 H 3.313808 3.747486 3.547171 4.605797 5.703675 31 H 4.257437 5.116449 5.088363 6.251139 7.368122 32 O 4.969433 4.773198 3.792640 4.290239 5.669876 33 H 5.858258 5.530248 4.449662 4.704671 6.049571 34 O 6.219355 6.542837 5.891292 6.650513 7.995333 35 H 6.977900 7.372476 6.719361 7.486947 8.862644 36 O 6.301748 6.428778 5.523120 6.140703 7.599038 11 12 13 14 15 11 O 0.000000 12 N 2.284411 0.000000 13 C 3.589218 1.381781 0.000000 14 O 4.579972 2.297120 1.224558 0.000000 15 H 2.480482 1.013945 2.034108 2.494183 0.000000 16 C 2.901025 3.783895 4.367502 5.591801 4.595630 17 H 2.833280 4.114043 4.859527 6.057695 4.802782 18 H 3.970398 4.556001 4.877602 6.080122 5.453407 19 H 2.960398 4.149911 4.864714 6.071220 4.863460 20 H 4.509603 3.762682 3.358212 4.372916 4.776053 21 C 6.281569 4.391686 3.152806 3.123904 5.060291 22 C 7.596454 5.800927 4.551852 4.521948 6.526083 23 O 8.479369 6.505563 5.156639 4.864800 7.140792 24 H 8.710666 6.631804 5.267847 4.775421 7.156215 25 H 8.205029 6.506854 5.327056 5.301484 7.214710 26 H 5.902849 4.254680 3.244702 3.449025 4.947270 27 H 6.544213 4.472143 3.196137 2.761044 4.948391 28 H 5.895357 3.871861 2.562904 2.478115 4.516404 29 H 8.204027 6.663950 5.515749 5.734538 7.522969 30 H 6.773667 5.734613 4.960170 5.557814 6.648735 31 H 8.479367 7.287105 6.340350 6.745160 8.186199 32 O 6.476852 6.293828 6.010615 6.968973 7.269119 33 H 6.713072 6.821525 6.691459 7.700314 7.766969 34 O 8.887993 8.404802 7.845837 8.587767 9.373524 35 H 9.752187 9.284455 8.703361 9.431369 10.264538 36 O 8.425321 8.199186 7.787489 8.682107 9.211338 16 17 18 19 20 16 C 0.000000 17 H 1.095870 0.000000 18 H 1.093791 1.781649 0.000000 19 H 1.096560 1.756280 1.778304 0.000000 20 H 2.780496 3.589209 2.455155 3.499752 0.000000 21 C 5.895185 6.392292 5.845327 6.699435 3.580140 22 C 6.772730 7.342253 6.497446 7.574028 4.153084 23 O 7.833423 8.490704 7.596340 8.532024 5.164238 24 H 8.345460 8.939928 8.200747 9.064058 5.786242 25 H 7.302593 7.759227 6.971012 8.189065 4.787020 26 H 5.445031 5.786942 5.396579 6.358603 3.399699 27 H 6.602936 7.048737 6.687356 7.369118 4.489426 28 H 5.717392 6.473154 5.787879 6.213353 3.483831 29 H 6.791683 7.563201 6.276998 7.430910 4.022285 30 H 5.119799 5.540425 4.557413 6.059208 2.870822 31 H 6.734238 7.228540 6.059246 7.598419 4.302365 32 O 3.983570 4.318126 3.052991 4.823658 2.926999 33 H 4.124448 4.268314 3.175790 4.932339 3.685018 34 O 6.482404 6.804402 5.533550 7.293125 4.935095 35 H 7.255900 7.610424 6.259692 8.000443 5.720011 36 O 5.702928 6.288156 4.637202 6.181173 4.467909 21 22 23 24 25 21 C 0.000000 22 C 1.532247 0.000000 23 O 2.457936 1.422773 0.000000 24 H 2.618430 1.954556 0.970261 0.000000 25 H 2.200863 1.100617 2.086078 2.378661 0.000000 26 H 1.096302 2.176776 3.380960 3.523658 2.427010 27 H 1.092429 2.211560 2.660850 2.425239 2.753306 28 H 2.182602 2.890938 2.998767 3.315638 3.944001 29 H 3.281630 2.172996 2.398268 3.360442 2.782636 30 H 3.029383 2.800372 4.138565 4.750827 2.774551 31 H 3.828275 2.822834 3.821990 4.533189 2.514972 32 O 5.239066 5.248783 6.490707 7.192123 5.340014 33 H 6.094744 6.157922 7.429568 8.107814 6.179241 34 O 6.117003 5.508660 6.606333 7.347431 5.246698 35 H 6.911326 6.169012 7.152072 7.928547 5.896263 36 O 6.813158 6.359841 7.262095 8.146346 6.536082 26 27 28 29 30 26 H 0.000000 27 H 1.771447 0.000000 28 H 3.045425 2.406349 0.000000 29 H 3.865773 4.113736 3.467944 0.000000 30 H 2.591960 4.073651 4.339509 3.068570 0.000000 31 H 3.737557 4.784066 5.073367 2.492526 1.783772 32 O 4.703065 6.285182 5.971579 4.844988 2.573101 33 H 5.467888 7.113837 6.870014 5.799605 3.416605 34 O 5.701153 7.160683 7.166387 4.818833 3.132457 35 H 6.571536 7.954129 7.871511 5.245036 3.996986 36 O 6.617413 7.903312 7.083211 5.022723 4.224704 31 32 33 34 35 31 H 0.000000 32 O 3.642481 0.000000 33 H 4.436192 0.971516 0.000000 34 O 2.865685 2.506757 2.750365 0.000000 35 H 3.418822 3.315568 3.468132 0.971621 0.000000 36 O 4.283224 2.655732 2.908385 2.602470 2.616770 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.372111 -1.212980 -0.074023 2 8 0 2.674117 0.146874 -0.543418 3 6 0 2.120514 1.089454 0.394930 4 6 0 1.210513 2.033912 -0.379706 5 8 0 0.150981 1.300145 -1.016175 6 6 0 -1.106104 1.640227 -0.463834 7 7 0 -1.894512 0.405490 -0.261283 8 6 0 -1.331408 -0.857449 -0.307573 9 6 0 -2.042122 -1.995998 -0.124084 10 6 0 -3.477787 -1.896016 0.130247 11 8 0 -4.237706 -2.833660 0.326583 12 7 0 -3.962686 -0.573289 0.143225 13 6 0 -3.250777 0.599946 -0.018099 14 8 0 -3.756383 1.712849 0.055046 15 1 0 -4.952409 -0.458377 0.331185 16 6 0 -1.431308 -3.367270 -0.178723 17 1 0 -1.656625 -3.928434 0.735202 18 1 0 -0.345857 -3.308129 -0.299873 19 1 0 -1.844160 -3.949912 -1.010905 20 1 0 -0.269660 -0.863720 -0.516308 21 6 0 -0.812074 2.407040 0.834736 22 6 0 0.529471 3.077547 0.520954 23 8 0 0.379904 4.253386 -0.266011 24 1 0 -0.181197 4.874138 0.225149 25 1 0 1.116836 3.284962 1.428334 26 1 0 -0.708290 1.703387 1.668989 27 1 0 -1.609214 3.111559 1.082974 28 1 0 -1.670576 2.259067 -1.166472 29 1 0 1.786630 2.531749 -1.165333 30 1 0 1.563821 0.558485 1.174048 31 1 0 2.940262 1.648736 0.860032 32 8 0 2.159128 -1.906997 0.740627 33 1 0 2.424298 -2.747890 1.148581 34 8 0 4.379549 -0.813622 1.138234 35 1 0 5.294176 -0.830176 0.810771 36 8 0 4.010058 -1.972039 -1.162722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559506 0.1978355 0.1346988 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2005.1310938464 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000047 0.000344 0.002414 Ang= 0.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001035 -0.001018 0.000420 Ang= 0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84070312 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000725219 -0.000075105 -0.000119383 2 8 0.000133113 -0.000863138 -0.001019443 3 6 0.000103859 0.000290171 0.000261301 4 6 -0.000637398 -0.000212407 -0.000072912 5 8 0.000614190 -0.000119555 -0.000402322 6 6 -0.000160779 0.000530951 0.000024709 7 7 -0.000184658 -0.000135973 -0.000219252 8 6 0.000261455 0.000124229 0.000320345 9 6 -0.000180874 -0.000053584 0.000048875 10 6 0.000361158 -0.000060966 -0.000452390 11 8 -0.000308706 0.000043027 0.000181687 12 7 0.000335261 0.000385582 0.000306203 13 6 0.000064442 -0.000442733 0.000060934 14 8 -0.000175397 -0.000108835 0.000039128 15 1 -0.000167269 -0.000046452 -0.000074646 16 6 -0.000046809 0.000025943 -0.000013853 17 1 0.000069653 0.000015589 -0.000054563 18 1 -0.000023009 0.000172745 -0.000011391 19 1 0.000073579 0.000010680 0.000025832 20 1 -0.000080672 0.000104505 -0.000077128 21 6 -0.000096281 -0.000097827 0.000040626 22 6 0.000151728 0.000307110 0.000398242 23 8 -0.000012800 -0.000223445 -0.000238631 24 1 0.000039682 0.000114098 -0.000021527 25 1 0.000033902 -0.000059532 0.000001151 26 1 -0.000092344 0.000053916 -0.000133172 27 1 0.000016565 -0.000002484 -0.000097402 28 1 0.000087111 -0.000042816 0.000058064 29 1 0.000080013 0.000099669 0.000107930 30 1 -0.000115486 -0.000154712 -0.000226243 31 1 0.000083083 -0.000051308 0.000084164 32 8 0.000495614 -0.000345721 0.001083240 33 1 -0.000335251 0.000267023 -0.000027093 34 8 0.000660785 0.000079569 0.000450876 35 1 -0.000013722 0.000455658 -0.000481594 36 8 -0.000308519 0.000016129 0.000249637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083240 RMS 0.000287197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439415 RMS 0.000310298 Search for a local minimum. Step number 28 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 21 22 25 26 28 DE= -9.54D-05 DEPred=-6.56D-04 R= 1.45D-01 Trust test= 1.45D-01 RLast= 5.28D-01 DXMaxT set to 1.26D-01 ITU= 0 -1 1 1 -1 -1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00213 0.00312 0.00416 0.00498 Eigenvalues --- 0.00742 0.00895 0.01088 0.01324 0.01393 Eigenvalues --- 0.01482 0.01562 0.01630 0.01763 0.02136 Eigenvalues --- 0.02417 0.02892 0.03146 0.03667 0.04155 Eigenvalues --- 0.04383 0.05225 0.05278 0.05334 0.05546 Eigenvalues --- 0.05833 0.05916 0.06148 0.06813 0.06901 Eigenvalues --- 0.07204 0.07370 0.07415 0.07669 0.08138 Eigenvalues --- 0.09137 0.11176 0.11817 0.12474 0.12862 Eigenvalues --- 0.13665 0.14396 0.15067 0.15764 0.15963 Eigenvalues --- 0.15994 0.16008 0.16035 0.16074 0.16242 Eigenvalues --- 0.16939 0.17337 0.18839 0.19369 0.21060 Eigenvalues --- 0.22149 0.22958 0.23080 0.24082 0.24999 Eigenvalues --- 0.25052 0.25105 0.25430 0.26867 0.29223 Eigenvalues --- 0.29754 0.29954 0.31054 0.32475 0.32772 Eigenvalues --- 0.32932 0.34052 0.34101 0.34162 0.34192 Eigenvalues --- 0.34244 0.34284 0.34332 0.34368 0.34486 Eigenvalues --- 0.34604 0.35073 0.36555 0.38898 0.40777 Eigenvalues --- 0.41674 0.42603 0.42921 0.44103 0.44518 Eigenvalues --- 0.44969 0.47534 0.47626 0.48127 0.50294 Eigenvalues --- 0.51393 0.51976 0.53006 0.56157 0.76650 Eigenvalues --- 0.89951 0.91842 RFO step: Lambda=-1.77529747D-04 EMin= 1.13944528D-03 Quartic linear search produced a step of -0.29393. Iteration 1 RMS(Cart)= 0.04373382 RMS(Int)= 0.00060219 Iteration 2 RMS(Cart)= 0.00105544 RMS(Int)= 0.00007997 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00007997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02163 -0.00120 -0.00043 -0.00510 -0.00553 3.01610 R2 3.05683 0.00006 0.00099 0.00437 0.00536 3.06219 R3 3.07276 0.00080 -0.00054 0.00639 0.00585 3.07861 R4 2.78272 0.00017 0.00035 -0.00063 -0.00028 2.78244 R5 2.72241 0.00001 0.00015 0.00079 0.00093 2.72334 R6 2.87845 -0.00031 -0.00005 -0.00058 -0.00063 2.87782 R7 2.06911 0.00011 0.00018 0.00049 0.00067 2.06978 R8 2.07104 -0.00002 -0.00005 -0.00070 -0.00075 2.07029 R9 2.71629 -0.00069 -0.00039 -0.00265 -0.00303 2.71326 R10 2.90562 0.00027 0.00032 0.00308 0.00341 2.90904 R11 2.06747 0.00005 0.00002 0.00033 0.00035 2.06782 R12 2.67314 -0.00058 0.00005 -0.00307 -0.00303 2.67012 R13 2.79474 -0.00006 -0.00008 0.00243 0.00235 2.79709 R14 2.90351 -0.00012 0.00002 -0.00209 -0.00209 2.90141 R15 2.06603 0.00002 -0.00011 0.00002 -0.00009 2.06594 R16 2.61455 -0.00043 -0.00036 -0.00193 -0.00232 2.61223 R17 2.62964 0.00027 0.00037 0.00141 0.00177 2.63141 R18 2.55992 -0.00031 -0.00004 -0.00009 -0.00014 2.55978 R19 2.04485 0.00015 0.00011 -0.00033 -0.00023 2.04463 R20 2.76173 -0.00004 -0.00007 -0.00143 -0.00149 2.76023 R21 2.83866 -0.00001 -0.00011 0.00049 0.00039 2.83905 R22 2.31073 -0.00011 -0.00007 -0.00019 -0.00026 2.31047 R23 2.66237 0.00037 0.00025 0.00231 0.00259 2.66496 R24 2.61119 -0.00011 -0.00007 -0.00108 -0.00113 2.61005 R25 1.91608 -0.00006 -0.00001 -0.00031 -0.00033 1.91575 R26 2.31408 -0.00004 -0.00012 -0.00000 -0.00013 2.31395 R27 2.07089 0.00007 0.00007 0.00069 0.00076 2.07165 R28 2.06697 0.00016 0.00015 -0.00011 0.00004 2.06701 R29 2.07220 -0.00007 -0.00012 -0.00031 -0.00043 2.07177 R30 2.89553 0.00019 0.00017 0.00055 0.00072 2.89625 R31 2.07171 0.00004 0.00003 0.00013 0.00016 2.07187 R32 2.06439 -0.00007 0.00002 -0.00002 0.00000 2.06439 R33 2.68865 -0.00028 -0.00022 -0.00288 -0.00310 2.68555 R34 2.07986 -0.00000 0.00001 -0.00013 -0.00012 2.07974 R35 1.83353 -0.00000 -0.00001 0.00009 0.00009 1.83361 R36 1.83590 -0.00009 -0.00008 0.00054 0.00046 1.83636 R37 1.83610 0.00057 0.00013 0.00205 0.00218 1.83828 A1 1.75726 -0.00135 0.00161 -0.00903 -0.00745 1.74981 A2 1.85505 0.00012 -0.00539 0.00130 -0.00411 1.85094 A3 1.99376 0.00008 0.00220 0.00034 0.00253 1.99629 A4 1.76655 0.00021 0.00397 -0.00425 -0.00031 1.76624 A5 2.06694 0.00046 -0.00494 0.00508 0.00013 2.06708 A6 1.99257 0.00032 0.00235 0.00471 0.00704 1.99961 A7 2.13291 -0.00036 -0.00059 0.00065 0.00006 2.13297 A8 1.87970 -0.00035 0.00008 0.00110 0.00118 1.88088 A9 1.91938 -0.00021 -0.00080 -0.00282 -0.00362 1.91577 A10 1.89957 0.00035 0.00072 -0.00022 0.00050 1.90007 A11 1.93779 -0.00007 -0.00033 -0.00000 -0.00033 1.93745 A12 1.92438 0.00030 0.00046 0.00073 0.00119 1.92557 A13 1.90264 -0.00002 -0.00011 0.00117 0.00105 1.90370 A14 1.92734 -0.00072 -0.00046 -0.00181 -0.00225 1.92509 A15 1.96880 0.00023 -0.00052 -0.00067 -0.00117 1.96763 A16 1.91000 0.00027 0.00057 0.00122 0.00178 1.91178 A17 1.85393 0.00021 0.00006 -0.00027 -0.00024 1.85369 A18 1.87809 0.00016 0.00033 0.00330 0.00364 1.88173 A19 1.92305 -0.00016 0.00002 -0.00163 -0.00161 1.92144 A20 1.93846 0.00010 0.00027 -0.00026 -0.00010 1.93835 A21 1.90340 -0.00066 -0.00066 -0.00105 -0.00169 1.90172 A22 1.85452 0.00008 -0.00015 -0.00237 -0.00260 1.85192 A23 1.92193 0.00014 0.00037 0.00509 0.00548 1.92741 A24 1.98552 0.00016 0.00036 -0.00140 -0.00102 1.98450 A25 1.86018 0.00024 -0.00031 -0.00089 -0.00121 1.85897 A26 1.93851 0.00002 0.00038 0.00092 0.00131 1.93982 A27 2.14189 -0.00144 -0.00098 -0.00487 -0.00589 2.13600 A28 2.01180 0.00131 0.00099 0.00396 0.00491 2.01671 A29 2.12949 0.00013 -0.00007 0.00094 0.00076 2.13025 A30 2.15213 0.00024 0.00029 0.00086 0.00109 2.15322 A31 1.99444 -0.00010 0.00018 0.00096 0.00118 1.99562 A32 2.13654 -0.00014 -0.00049 -0.00185 -0.00231 2.13423 A33 2.07312 -0.00012 -0.00015 -0.00029 -0.00048 2.07265 A34 2.15194 -0.00031 -0.00004 -0.00217 -0.00221 2.14973 A35 2.05809 0.00043 0.00019 0.00238 0.00257 2.06066 A36 2.19689 0.00007 0.00005 0.00124 0.00127 2.19817 A37 1.98662 -0.00004 -0.00005 -0.00048 -0.00051 1.98610 A38 2.09966 -0.00003 0.00000 -0.00074 -0.00075 2.09891 A39 2.23796 0.00008 0.00008 0.00189 0.00139 2.23936 A40 2.03093 -0.00015 -0.00041 -0.00176 -0.00279 2.02814 A41 2.01343 0.00008 0.00020 0.00251 0.00209 2.01551 A42 1.98657 -0.00029 -0.00022 -0.00164 -0.00186 1.98471 A43 2.14106 0.00024 0.00011 0.00079 0.00090 2.14197 A44 2.15551 0.00005 0.00012 0.00083 0.00094 2.15645 A45 1.93212 0.00003 0.00042 0.00053 0.00095 1.93307 A46 1.93713 -0.00011 -0.00037 -0.00215 -0.00252 1.93461 A47 1.93858 -0.00001 0.00000 -0.00066 -0.00066 1.93792 A48 1.90085 0.00002 -0.00035 0.00200 0.00166 1.90251 A49 1.85815 0.00002 0.00031 -0.00039 -0.00008 1.85806 A50 1.89473 0.00006 0.00000 0.00081 0.00082 1.89555 A51 1.78530 0.00001 0.00030 -0.00362 -0.00341 1.78190 A52 1.91871 -0.00010 -0.00007 -0.00262 -0.00269 1.91601 A53 1.95441 0.00007 0.00014 0.00348 0.00365 1.95806 A54 1.93245 -0.00020 -0.00037 -0.00228 -0.00265 1.92980 A55 1.98581 0.00017 -0.00005 0.00224 0.00222 1.98803 A56 1.88608 0.00003 0.00005 0.00232 0.00236 1.88845 A57 1.78313 -0.00039 -0.00022 -0.00295 -0.00321 1.77992 A58 1.85825 0.00004 0.00019 -0.00025 -0.00006 1.85819 A59 1.95460 0.00016 -0.00012 0.00104 0.00094 1.95555 A60 1.96371 0.00030 0.00033 0.00021 0.00055 1.96425 A61 1.96155 -0.00007 -0.00029 0.00001 -0.00027 1.96127 A62 1.93517 -0.00006 0.00011 0.00161 0.00171 1.93688 A63 1.88550 0.00003 0.00011 0.00146 0.00157 1.88707 A64 1.95860 -0.00070 -0.00446 -0.00542 -0.00988 1.94872 A65 1.90475 0.00049 0.00157 0.01089 0.01246 1.91720 D1 1.02125 0.00012 0.00091 0.01896 0.01990 1.04115 D2 -0.81394 0.00033 -0.00242 0.02638 0.02394 -0.79000 D3 -3.02727 -0.00023 -0.00279 0.01900 0.01621 -3.01106 D4 -3.08864 -0.00026 -0.07759 0.06300 -0.01459 -3.10324 D5 -1.18329 -0.00045 -0.08176 0.06074 -0.02103 -1.20432 D6 1.00858 0.00042 -0.07867 0.06663 -0.01203 0.99655 D7 -1.83241 -0.00071 -0.03581 -0.00148 -0.03727 -1.86969 D8 2.62230 0.00063 -0.03736 0.00940 -0.02798 2.59432 D9 0.38162 -0.00028 -0.03552 0.00327 -0.03224 0.34938 D10 -2.86465 0.00067 -0.00614 0.06398 0.05783 -2.80682 D11 -0.75085 0.00025 -0.00697 0.06298 0.05601 -0.69484 D12 1.33231 0.00031 -0.00714 0.06259 0.05545 1.38776 D13 1.04864 -0.00037 -0.00260 -0.00745 -0.01003 1.03860 D14 3.12008 -0.00045 -0.00317 -0.00946 -0.01264 3.10744 D15 -1.01565 -0.00029 -0.00308 -0.01114 -0.01423 -1.02988 D16 -1.05362 0.00015 -0.00148 -0.00468 -0.00615 -1.05977 D17 1.01782 0.00007 -0.00204 -0.00670 -0.00875 1.00907 D18 -3.11791 0.00022 -0.00196 -0.00838 -0.01034 -3.12825 D19 3.11901 0.00002 -0.00142 -0.00664 -0.00805 3.11096 D20 -1.09273 -0.00006 -0.00198 -0.00866 -0.01066 -1.10339 D21 1.05472 0.00009 -0.00190 -0.01034 -0.01224 1.04248 D22 1.99001 -0.00005 -0.00130 0.01494 0.01364 2.00365 D23 -0.15016 -0.00004 -0.00044 0.01698 0.01653 -0.13363 D24 -2.20947 -0.00004 -0.00067 0.01738 0.01671 -2.19276 D25 -1.64401 0.00058 0.00082 0.00020 0.00102 -1.64299 D26 2.57663 0.00040 0.00048 0.00140 0.00188 2.57851 D27 0.45880 0.00035 0.00028 -0.00103 -0.00075 0.45805 D28 0.46973 -0.00004 -0.00000 -0.00261 -0.00261 0.46712 D29 -1.59282 -0.00022 -0.00035 -0.00142 -0.00175 -1.59457 D30 2.57253 -0.00027 -0.00054 -0.00385 -0.00439 2.56815 D31 2.49900 0.00019 0.00044 0.00030 0.00073 2.49973 D32 0.43646 0.00000 0.00009 0.00149 0.00158 0.43804 D33 -1.68138 -0.00004 -0.00010 -0.00094 -0.00105 -1.68242 D34 -2.38461 0.00013 0.00068 -0.02098 -0.02031 -2.40491 D35 -0.23768 -0.00001 0.00065 -0.02469 -0.02404 -0.26172 D36 1.86319 0.00015 0.00123 -0.02220 -0.02098 1.84221 D37 0.24889 0.00013 0.01182 -0.00740 0.00440 0.25329 D38 -2.89355 0.00010 0.00554 0.02190 0.02742 -2.86614 D39 -1.81764 0.00038 0.01223 -0.00280 0.00946 -1.80818 D40 1.32310 0.00035 0.00595 0.02650 0.03248 1.35558 D41 2.32324 0.00008 0.01174 -0.00243 0.00931 2.33255 D42 -0.81920 0.00005 0.00546 0.02687 0.03233 -0.78687 D43 0.52346 0.00003 -0.00055 0.02210 0.02154 0.54500 D44 -1.53008 0.00031 -0.00025 0.02777 0.02751 -1.50257 D45 2.65631 0.00028 -0.00036 0.02434 0.02397 2.68028 D46 2.61783 -0.00064 -0.00126 0.01836 0.01710 2.63494 D47 0.56430 -0.00036 -0.00096 0.02403 0.02307 0.58737 D48 -1.53250 -0.00039 -0.00106 0.02060 0.01953 -1.51296 D49 -1.56665 -0.00020 -0.00112 0.01690 0.01578 -1.55087 D50 2.66300 0.00007 -0.00082 0.02256 0.02175 2.68475 D51 0.56621 0.00005 -0.00093 0.01913 0.01821 0.58442 D52 -3.14136 -0.00006 -0.00443 0.01829 0.01378 -3.12758 D53 -0.01246 -0.00004 -0.00582 0.01622 0.01035 -0.00211 D54 0.00114 -0.00003 0.00225 -0.01296 -0.01073 -0.00959 D55 3.13003 -0.00001 0.00087 -0.01503 -0.01416 3.11588 D56 3.12277 0.00005 0.00270 0.00242 0.00502 3.12779 D57 -0.02832 0.00016 0.00311 0.00026 0.00331 -0.02501 D58 -0.01966 0.00001 -0.00354 0.03149 0.02795 0.00829 D59 3.11243 0.00012 -0.00313 0.02933 0.02624 3.13867 D60 0.00497 0.00001 -0.00060 0.00582 0.00521 0.01018 D61 3.13808 0.00002 -0.00021 -0.00460 -0.00477 3.13331 D62 -3.12291 -0.00000 0.00088 0.00803 0.00888 -3.11403 D63 0.01020 0.00001 0.00128 -0.00238 -0.00111 0.00910 D64 -3.12800 -0.00021 -0.00110 -0.02247 -0.02352 3.13166 D65 0.00797 0.00001 0.00054 -0.01836 -0.01777 -0.00981 D66 0.02162 -0.00022 -0.00148 -0.01260 -0.01403 0.00758 D67 -3.12560 0.00000 0.00017 -0.00849 -0.00828 -3.13388 D68 2.19529 -0.00006 -0.00668 -0.00379 -0.01048 2.18480 D69 0.08222 -0.00003 -0.00628 -0.00523 -0.01152 0.07070 D70 -2.02746 -0.00002 -0.00604 -0.00435 -0.01040 -2.03787 D71 -0.95472 -0.00005 -0.00630 -0.01413 -0.02042 -0.97514 D72 -3.06779 -0.00002 -0.00589 -0.01557 -0.02145 -3.08924 D73 1.10571 -0.00001 -0.00565 -0.01470 -0.02033 1.08538 D74 -0.03075 -0.00003 -0.00235 0.04350 0.04117 0.01042 D75 -3.12512 -0.00015 0.00086 -0.02847 -0.02752 3.13054 D76 3.10556 0.00018 -0.00081 0.04736 0.04657 -3.13106 D77 0.01119 0.00005 0.00240 -0.02460 -0.02213 -0.01093 D78 0.03632 0.00001 0.00380 -0.04971 -0.04592 -0.00959 D79 -3.09568 -0.00010 0.00339 -0.04752 -0.04419 -3.13987 D80 3.13109 0.00013 0.00059 0.02155 0.02225 -3.12985 D81 -0.00091 0.00001 0.00018 0.02374 0.02397 0.02306 D82 -0.58954 0.00014 0.00032 -0.01091 -0.01057 -0.60011 D83 1.39637 0.00010 0.00055 -0.01273 -0.01216 1.38421 D84 -2.68751 0.00021 0.00073 -0.01037 -0.00962 -2.69713 D85 1.45416 -0.00006 0.00024 -0.01688 -0.01663 1.43753 D86 -2.84311 -0.00010 0.00047 -0.01870 -0.01823 -2.86134 D87 -0.64380 0.00001 0.00065 -0.01634 -0.01569 -0.65949 D88 -2.70084 -0.00004 -0.00001 -0.01394 -0.01394 -2.71478 D89 -0.71493 -0.00008 0.00022 -0.01576 -0.01554 -0.73047 D90 1.48438 0.00003 0.00040 -0.01341 -0.01300 1.47138 D91 2.97441 -0.00009 0.00260 0.02287 0.02546 2.99986 D92 1.03490 0.00020 0.00260 0.02641 0.02903 1.06392 D93 -1.17859 0.00010 0.00265 0.02493 0.02758 -1.15101 Item Value Threshold Converged? Maximum Force 0.001439 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.192172 0.001800 NO RMS Displacement 0.043905 0.001200 NO Predicted change in Energy=-1.178322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.215446 0.052861 -0.038452 2 8 0 0.189951 0.283368 1.540663 3 6 0 1.394308 0.319036 2.331301 4 6 0 1.004821 0.072416 3.782724 5 8 0 0.358788 -1.202957 3.915291 6 6 0 1.132939 -2.084891 4.702281 7 7 0 1.118269 -3.426349 4.076871 8 6 0 0.690092 -3.633464 2.778943 9 6 0 0.653456 -4.853832 2.192228 10 6 0 1.074378 -6.018645 2.966527 11 8 0 1.084936 -7.176265 2.573245 12 7 0 1.494055 -5.709444 4.276884 13 6 0 1.539144 -4.473744 4.892248 14 8 0 1.923554 -4.304006 6.042377 15 1 0 1.784954 -6.493141 4.850409 16 6 0 0.177478 -5.075169 0.784557 17 1 0 0.938719 -5.599225 0.194905 18 1 0 -0.056735 -4.123574 0.298720 19 1 0 -0.718431 -5.706815 0.766828 20 1 0 0.367926 -2.736302 2.267112 21 6 0 2.532693 -1.460163 4.790244 22 6 0 2.219860 0.038880 4.727339 23 8 0 1.775040 0.555424 5.974308 24 1 0 2.483540 0.426135 6.624544 25 1 0 3.063793 0.626860 4.335840 26 1 0 3.130464 -1.765627 3.923394 27 1 0 3.063933 -1.763936 5.695180 28 1 0 0.689382 -2.199973 5.694855 29 1 0 0.297349 0.841431 4.107488 30 1 0 2.092947 -0.446358 1.976741 31 1 0 1.859222 1.305266 2.224328 32 8 0 0.934836 -1.397531 -0.106747 33 1 0 1.067127 -1.689328 -1.024175 34 8 0 1.394106 1.018121 -0.615602 35 1 0 1.001507 1.773554 -1.086215 36 8 0 -1.090306 0.219570 -0.698148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596053 0.000000 3 C 2.660130 1.441130 0.000000 4 C 3.901907 2.394859 1.522876 0.000000 5 O 4.150868 2.806515 2.428537 1.435795 0.000000 6 C 5.280750 4.061244 3.386551 2.348610 1.412964 7 N 5.464052 4.588695 4.141391 3.512940 2.355078 8 C 4.663903 4.138242 4.039625 3.852296 2.703409 9 C 5.407718 5.199057 5.227501 5.188550 4.047798 10 C 6.828678 6.521554 6.377466 6.145896 4.960149 11 O 7.735453 7.583755 7.505584 7.349329 6.165127 12 N 7.311711 6.715756 6.335441 5.823525 4.661331 13 C 6.823058 5.973571 5.436007 4.710001 3.611887 14 O 7.673096 6.656937 5.951867 5.010307 4.073020 15 H 8.319523 7.708406 7.273533 6.697395 5.558277 16 C 5.193792 5.411632 5.741998 6.014244 4.982811 17 H 5.702951 6.080840 6.308531 6.711507 5.788330 18 H 4.198854 4.585238 5.096440 5.556214 4.667146 19 H 5.890201 6.107886 6.574354 6.742755 5.599818 20 H 3.621920 3.110918 3.223767 3.254476 2.251161 21 C 5.565534 4.368994 3.241584 2.387108 2.357447 22 C 5.170168 3.786187 2.549711 1.539397 2.380161 23 O 6.232028 4.716325 3.670468 2.372672 3.055686 24 H 7.048339 5.579137 4.430556 3.222990 3.809010 25 H 5.251379 4.023676 2.626806 2.202886 3.292740 26 H 5.244087 4.303766 3.145603 2.813636 2.828223 27 H 6.655010 5.450801 4.294427 3.357025 3.286413 28 H 6.178242 4.865565 4.260965 2.986553 2.066441 29 H 4.221062 2.628984 2.151989 1.094245 2.054321 30 H 2.799149 2.084241 1.095280 2.171340 2.708823 31 H 3.064423 2.073195 1.095553 2.162988 3.376661 32 O 1.620439 2.468650 3.016918 4.158561 4.067737 33 H 2.175370 3.352515 3.924257 5.119951 5.013644 34 O 1.629131 2.576690 3.028689 4.515658 5.151122 35 H 2.162518 3.127262 3.734880 5.157562 5.855576 36 O 1.472406 2.579806 3.919281 4.948679 5.040563 6 7 8 9 10 6 C 0.000000 7 N 1.480156 0.000000 8 C 2.508670 1.382335 0.000000 9 C 3.767931 2.409490 1.354575 0.000000 10 C 4.300081 2.820424 2.423211 1.460652 0.000000 11 O 5.518803 4.040281 3.570665 2.392706 1.222647 12 N 3.667254 2.322443 2.683258 2.405092 1.410237 13 C 2.430578 1.392484 2.427554 2.866884 2.512196 14 O 2.710241 2.298256 3.552613 4.091346 3.622422 15 H 4.458670 3.232344 3.696951 3.321679 2.068592 16 C 5.020282 3.800399 2.513734 1.502359 2.540782 17 H 5.718803 4.452335 3.256268 2.150879 2.806458 18 H 4.996289 4.017609 2.636183 2.150121 3.462356 19 H 5.659832 4.419319 3.214238 2.154395 2.854834 20 H 2.634318 2.077115 1.081971 2.138005 3.429582 21 C 1.535361 2.524952 3.487657 4.668855 5.121756 22 C 2.385881 3.693835 4.429735 5.728791 6.411411 23 O 3.000267 4.459386 5.379057 6.694933 7.263336 24 H 3.438672 4.816246 5.872431 7.132509 7.543342 25 H 3.349039 4.503401 5.119448 6.359464 7.070751 26 H 2.167649 2.613519 3.279329 4.320824 4.819881 27 H 2.194903 3.027895 4.199369 5.256285 5.431982 28 H 1.093247 2.075046 3.249222 4.394617 4.708955 29 H 3.100862 4.346123 4.684439 6.019223 6.997586 30 H 3.321893 3.773710 3.573399 4.641594 5.750438 31 H 4.261560 5.135085 5.105440 6.276096 7.403142 32 O 4.861940 4.653215 3.658757 4.160586 5.551503 33 H 5.740479 5.388926 4.287835 4.531055 5.888017 34 O 6.162529 6.469057 5.801363 6.550748 7.902528 35 H 6.957841 7.328716 6.653741 7.402133 8.783416 36 O 6.278374 6.400885 5.486880 6.093799 7.551889 11 12 13 14 15 11 O 0.000000 12 N 2.285022 0.000000 13 C 3.589945 1.381181 0.000000 14 O 4.581269 2.297105 1.224491 0.000000 15 H 2.478338 1.013773 2.034734 2.496460 0.000000 16 C 2.904736 3.785766 4.369093 5.593581 4.596279 17 H 2.857434 4.121055 4.867468 6.069631 4.815487 18 H 3.974393 4.554747 4.875443 6.078133 5.452022 19 H 2.945260 4.149167 4.861708 6.064600 4.853955 20 H 4.507892 3.761239 3.358838 4.373820 4.774435 21 C 6.299596 4.404395 3.174778 3.166439 5.088576 22 C 7.614886 5.811448 4.566655 4.547283 6.547640 23 O 8.474814 6.496827 5.149662 4.862175 7.137613 24 H 8.727290 6.643486 5.282191 4.798618 7.177183 25 H 8.240835 6.528115 5.352597 5.340960 7.252215 26 H 5.939873 4.284446 3.287077 3.519956 5.001915 27 H 6.554099 4.476954 3.211346 2.805881 4.971400 28 H 5.887648 3.869694 2.556620 2.463922 4.510506 29 H 8.201075 6.661438 5.514434 5.732701 7.520695 30 H 6.831072 5.774893 5.002671 5.607097 6.701971 31 H 8.523944 7.317956 6.373162 6.785689 8.229032 32 O 6.371707 6.174264 5.900697 6.872910 7.159702 33 H 6.561114 6.666695 6.555901 7.583282 7.622508 34 O 8.798425 8.319046 7.779333 8.540143 9.297801 35 H 9.669429 9.219581 8.663706 9.412956 10.207622 36 O 8.374489 8.159845 7.758462 8.659144 9.171374 16 17 18 19 20 16 C 0.000000 17 H 1.096271 0.000000 18 H 1.093813 1.783046 0.000000 19 H 1.096332 1.756364 1.778657 0.000000 20 H 2.775705 3.579968 2.445287 3.500710 0.000000 21 C 5.887345 6.386683 5.828609 6.692663 3.561031 22 C 6.772766 7.346598 6.490114 7.571804 4.145361 23 O 7.822358 8.484139 7.580284 8.517680 5.153516 24 H 8.347916 8.946043 8.195663 9.065237 5.784811 25 H 7.311330 7.773507 6.971560 8.195029 4.781024 26 H 5.433736 5.779433 5.371816 6.349084 3.364089 27 H 6.588635 7.034131 6.665451 7.358073 4.468288 28 H 5.713128 6.470435 5.777128 6.210099 3.484308 29 H 6.786928 7.563181 6.267644 7.421007 4.023946 30 H 5.149390 5.573080 4.578079 6.086062 2.881642 31 H 6.753603 7.255197 6.070515 7.611694 4.308140 32 O 3.859149 4.212510 2.928980 4.697484 2.783685 33 H 3.940419 4.097553 2.989761 4.747222 3.523863 34 O 6.369365 6.682333 5.420143 7.183223 4.843426 35 H 7.147294 7.483521 6.149312 7.896067 5.655531 36 O 5.642690 6.226786 4.574376 6.116085 4.433553 21 22 23 24 25 21 C 0.000000 22 C 1.532628 0.000000 23 O 2.457363 1.421131 0.000000 24 H 2.631575 1.954195 0.970306 0.000000 25 H 2.200957 1.100552 2.085800 2.369630 0.000000 26 H 1.096388 2.175263 3.380931 3.538155 2.428693 27 H 1.092430 2.213440 2.668068 2.448873 2.750220 28 H 2.182530 2.879394 2.974719 3.313572 3.933920 29 H 3.280282 2.173558 2.397996 3.359683 2.784133 30 H 3.022742 2.795953 4.133421 4.745089 2.767613 31 H 3.832112 2.828226 3.825140 4.530402 2.523828 32 O 5.151465 5.204129 6.441987 7.143845 5.326086 33 H 6.000655 6.115179 7.383685 8.061284 6.170993 34 O 6.054869 5.494343 6.617107 7.345544 5.240011 35 H 6.879987 6.187964 7.206467 7.966665 5.913257 36 O 6.787493 6.358125 7.269434 8.150880 6.539377 26 27 28 29 30 26 H 0.000000 27 H 1.773036 0.000000 28 H 3.047230 2.414254 0.000000 29 H 3.854501 4.118578 3.453051 0.000000 30 H 2.570285 4.062710 4.343907 3.069634 0.000000 31 H 3.732729 4.787290 5.069495 2.490157 1.784408 32 O 4.604163 6.191096 5.861975 4.814469 2.566491 33 H 5.361121 7.010173 6.748986 5.773323 3.406285 34 O 5.600596 7.096065 7.118611 4.851976 3.058320 35 H 6.492645 7.921790 7.865701 5.323461 3.937125 36 O 6.566167 7.878238 7.063424 5.040479 4.210890 31 32 33 34 35 31 H 0.000000 32 O 3.686938 0.000000 33 H 4.488627 0.971762 0.000000 34 O 2.892056 2.511023 2.757558 0.000000 35 H 3.451762 3.319576 3.464059 0.972774 0.000000 36 O 4.291773 2.658189 2.899087 2.610900 2.634605 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.330100 -1.233470 -0.079772 2 8 0 2.693093 0.151375 -0.552860 3 6 0 2.159002 1.110104 0.381186 4 6 0 1.232720 2.042300 -0.388336 5 8 0 0.169458 1.295341 -0.999101 6 6 0 -1.081549 1.645984 -0.443672 7 7 0 -1.876951 0.415302 -0.234815 8 6 0 -1.313549 -0.846325 -0.276344 9 6 0 -2.024940 -1.986064 -0.103740 10 6 0 -3.464001 -1.888070 0.126488 11 8 0 -4.230540 -2.826760 0.288181 12 7 0 -3.947133 -0.563433 0.152699 13 6 0 -3.239013 0.609720 -0.020337 14 8 0 -3.750460 1.721488 0.021753 15 1 0 -4.944044 -0.453382 0.300330 16 6 0 -1.409723 -3.355524 -0.160029 17 1 0 -1.631456 -3.918922 0.753879 18 1 0 -0.324906 -3.290091 -0.283787 19 1 0 -1.822191 -3.938324 -0.991989 20 1 0 -0.250050 -0.853464 -0.475289 21 6 0 -0.773305 2.409078 0.852479 22 6 0 0.557858 3.089830 0.515535 23 8 0 0.387675 4.256624 -0.277712 24 1 0 -0.150568 4.887869 0.225595 25 1 0 1.156042 3.307587 1.413295 26 1 0 -0.645053 1.700084 1.678884 27 1 0 -1.571112 3.105364 1.120980 28 1 0 -1.648406 2.267532 -1.141913 29 1 0 1.793656 2.539290 -1.185660 30 1 0 1.617917 0.588932 1.178209 31 1 0 2.987782 1.675357 0.821468 32 8 0 2.059623 -1.890120 0.682148 33 1 0 2.282721 -2.750268 1.075457 34 8 0 4.302661 -0.875810 1.177317 35 1 0 5.233852 -0.944367 0.904418 36 8 0 3.977479 -2.003441 -1.154958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3550658 0.2008282 0.1358475 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2009.2260568897 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000211 0.000699 0.002838 Ang= -0.34 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84073323 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001386675 0.000177649 -0.000192573 2 8 -0.000213884 0.000608544 0.000809006 3 6 0.000007854 -0.000597204 -0.000339107 4 6 0.000297858 0.000373166 0.000329487 5 8 -0.000679704 0.000143704 -0.000346918 6 6 0.000769187 -0.001596136 0.000220437 7 7 -0.000609045 0.000742173 0.000584081 8 6 0.000219454 -0.000081796 -0.000421242 9 6 -0.000173520 -0.000054188 -0.000082148 10 6 0.000078294 0.000102825 0.000259573 11 8 0.000185655 -0.000037076 -0.000061103 12 7 -0.000776659 -0.000352607 -0.000235002 13 6 0.000182158 0.000295379 0.000105689 14 8 0.000156824 0.000075323 -0.000277611 15 1 0.000247981 0.000040934 0.000071662 16 6 0.000167041 -0.000172105 0.000199886 17 1 -0.000050427 0.000125665 -0.000041792 18 1 -0.000042549 -0.000066451 -0.000094446 19 1 -0.000013501 -0.000018176 -0.000030882 20 1 0.000084346 0.000024659 -0.000027005 21 6 -0.000032467 0.000136811 0.000006395 22 6 0.000103090 -0.000229455 -0.000576245 23 8 -0.000119573 0.000332414 0.000479002 24 1 -0.000027987 -0.000060731 -0.000058722 25 1 -0.000027427 0.000064489 -0.000080201 26 1 0.000086153 -0.000050385 0.000058906 27 1 -0.000072559 0.000023049 0.000062248 28 1 0.000002842 0.000198738 0.000033564 29 1 -0.000015490 -0.000050071 0.000031847 30 1 0.000037479 0.000203038 0.000251921 31 1 0.000029969 0.000103085 -0.000043398 32 8 -0.000273308 0.000954776 -0.000692538 33 1 0.000104738 -0.000328466 0.000097522 34 8 -0.000881500 -0.000320801 -0.000171966 35 1 -0.000240429 -0.000848245 0.000513930 36 8 0.000102431 0.000137472 -0.000342258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596136 RMS 0.000375400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001625639 RMS 0.000249301 Search for a local minimum. Step number 29 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 25 26 28 29 DE= -3.01D-05 DEPred=-1.18D-04 R= 2.56D-01 Trust test= 2.56D-01 RLast= 2.13D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 1 1 -1 -1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00258 0.00343 0.00423 0.00512 Eigenvalues --- 0.00738 0.00907 0.01124 0.01322 0.01400 Eigenvalues --- 0.01486 0.01576 0.01636 0.01764 0.02136 Eigenvalues --- 0.02421 0.02871 0.03156 0.03673 0.04161 Eigenvalues --- 0.04402 0.05244 0.05290 0.05374 0.05551 Eigenvalues --- 0.05828 0.05910 0.06148 0.06788 0.06923 Eigenvalues --- 0.07222 0.07371 0.07438 0.07664 0.08140 Eigenvalues --- 0.09134 0.11231 0.11632 0.12131 0.13188 Eigenvalues --- 0.13672 0.14606 0.15177 0.15733 0.15990 Eigenvalues --- 0.16007 0.16012 0.16066 0.16119 0.16306 Eigenvalues --- 0.16885 0.17273 0.18990 0.19448 0.21033 Eigenvalues --- 0.22094 0.23053 0.23113 0.24084 0.25002 Eigenvalues --- 0.25056 0.25098 0.25427 0.26877 0.28762 Eigenvalues --- 0.29423 0.29939 0.30744 0.32643 0.32874 Eigenvalues --- 0.32940 0.34067 0.34103 0.34163 0.34232 Eigenvalues --- 0.34248 0.34281 0.34329 0.34367 0.34493 Eigenvalues --- 0.34611 0.36136 0.36599 0.38906 0.40788 Eigenvalues --- 0.41683 0.42602 0.42900 0.44102 0.44922 Eigenvalues --- 0.45020 0.47521 0.47736 0.48676 0.50219 Eigenvalues --- 0.51876 0.51929 0.53008 0.56409 0.76643 Eigenvalues --- 0.89946 0.91842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 RFO step: Lambda=-1.01356189D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55697 0.44303 Iteration 1 RMS(Cart)= 0.02124402 RMS(Int)= 0.00019554 Iteration 2 RMS(Cart)= 0.00030560 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01610 0.00081 0.00245 0.00000 0.00245 3.01856 R2 3.06219 -0.00061 -0.00237 -0.00029 -0.00266 3.05953 R3 3.07861 -0.00163 -0.00259 -0.00162 -0.00422 3.07439 R4 2.78244 0.00008 0.00012 0.00030 0.00042 2.78286 R5 2.72334 -0.00001 -0.00041 0.00007 -0.00034 2.72300 R6 2.87782 0.00013 0.00028 0.00011 0.00039 2.87821 R7 2.06978 -0.00020 -0.00030 -0.00010 -0.00040 2.06938 R8 2.07029 0.00011 0.00033 0.00013 0.00046 2.07076 R9 2.71326 0.00048 0.00134 -0.00013 0.00121 2.71447 R10 2.90904 -0.00020 -0.00151 -0.00014 -0.00165 2.90738 R11 2.06782 -0.00002 -0.00016 -0.00001 -0.00017 2.06765 R12 2.67012 0.00076 0.00134 0.00074 0.00208 2.67220 R13 2.79709 -0.00054 -0.00104 -0.00077 -0.00181 2.79528 R14 2.90141 0.00011 0.00093 0.00027 0.00120 2.90261 R15 2.06594 0.00001 0.00004 -0.00010 -0.00006 2.06588 R16 2.61223 0.00049 0.00103 0.00016 0.00120 2.61343 R17 2.63141 -0.00021 -0.00078 0.00012 -0.00066 2.63075 R18 2.55978 0.00030 0.00006 0.00009 0.00016 2.55994 R19 2.04463 0.00001 0.00010 0.00016 0.00026 2.04489 R20 2.76023 0.00006 0.00066 0.00006 0.00072 2.76095 R21 2.83905 -0.00003 -0.00017 -0.00013 -0.00030 2.83875 R22 2.31047 0.00006 0.00011 -0.00003 0.00008 2.31055 R23 2.66496 -0.00033 -0.00115 -0.00003 -0.00119 2.66377 R24 2.61005 0.00011 0.00050 0.00004 0.00054 2.61059 R25 1.91575 0.00008 0.00014 0.00005 0.00020 1.91595 R26 2.31395 -0.00020 0.00006 -0.00019 -0.00014 2.31382 R27 2.07165 -0.00007 -0.00034 -0.00000 -0.00034 2.07131 R28 2.06701 -0.00001 -0.00002 0.00015 0.00013 2.06714 R29 2.07177 0.00002 0.00019 -0.00007 0.00012 2.07189 R30 2.89625 0.00008 -0.00032 0.00038 0.00006 2.89631 R31 2.07187 0.00001 -0.00007 0.00004 -0.00003 2.07184 R32 2.06439 0.00001 -0.00000 0.00002 0.00002 2.06441 R33 2.68555 0.00051 0.00137 0.00030 0.00167 2.68722 R34 2.07974 0.00004 0.00005 0.00007 0.00012 2.07986 R35 1.83361 -0.00005 -0.00004 -0.00005 -0.00009 1.83353 R36 1.83636 0.00002 -0.00021 -0.00005 -0.00026 1.83611 R37 1.83828 -0.00081 -0.00097 -0.00046 -0.00142 1.83685 A1 1.74981 0.00052 0.00330 -0.00036 0.00295 1.75276 A2 1.85094 0.00033 0.00182 -0.00209 -0.00027 1.85067 A3 1.99629 0.00002 -0.00112 0.00219 0.00107 1.99736 A4 1.76624 -0.00022 0.00014 0.00285 0.00299 1.76923 A5 2.06708 -0.00005 -0.00006 -0.00243 -0.00249 2.06459 A6 1.99961 -0.00047 -0.00312 -0.00021 -0.00333 1.99628 A7 2.13297 0.00010 -0.00003 -0.00053 -0.00055 2.13242 A8 1.88088 -0.00001 -0.00052 -0.00023 -0.00075 1.88013 A9 1.91577 0.00023 0.00160 -0.00028 0.00132 1.91709 A10 1.90007 -0.00009 -0.00022 0.00082 0.00060 1.90067 A11 1.93745 -0.00006 0.00015 -0.00048 -0.00033 1.93712 A12 1.92557 -0.00006 -0.00053 0.00043 -0.00010 1.92547 A13 1.90370 -0.00001 -0.00047 -0.00023 -0.00070 1.90300 A14 1.92509 0.00013 0.00100 -0.00070 0.00029 1.92538 A15 1.96763 -0.00014 0.00052 -0.00084 -0.00032 1.96731 A16 1.91178 -0.00001 -0.00079 0.00081 0.00002 1.91180 A17 1.85369 0.00005 0.00011 0.00031 0.00042 1.85411 A18 1.88173 -0.00005 -0.00161 0.00012 -0.00149 1.88024 A19 1.92144 0.00002 0.00071 0.00031 0.00102 1.92246 A20 1.93835 -0.00017 0.00005 0.00037 0.00043 1.93878 A21 1.90172 0.00016 0.00075 -0.00082 -0.00008 1.90164 A22 1.85192 -0.00012 0.00115 0.00005 0.00121 1.85313 A23 1.92741 -0.00007 -0.00243 -0.00044 -0.00286 1.92454 A24 1.98450 0.00014 0.00045 0.00073 0.00118 1.98569 A25 1.85897 -0.00003 0.00054 0.00042 0.00096 1.85993 A26 1.93982 -0.00009 -0.00058 -0.00001 -0.00059 1.93923 A27 2.13600 0.00088 0.00261 0.00000 0.00258 2.13858 A28 2.01671 -0.00073 -0.00218 0.00033 -0.00187 2.01484 A29 2.13025 -0.00014 -0.00034 -0.00013 -0.00049 2.12976 A30 2.15322 -0.00014 -0.00048 0.00017 -0.00030 2.15292 A31 1.99562 0.00006 -0.00052 0.00015 -0.00038 1.99524 A32 2.13423 0.00008 0.00102 -0.00033 0.00069 2.13492 A33 2.07265 0.00003 0.00021 -0.00011 0.00010 2.07275 A34 2.14973 0.00023 0.00098 0.00013 0.00111 2.15084 A35 2.06066 -0.00026 -0.00114 0.00001 -0.00113 2.05954 A36 2.19817 0.00000 -0.00056 0.00007 -0.00048 2.19769 A37 1.98610 0.00005 0.00023 0.00001 0.00023 1.98634 A38 2.09891 -0.00005 0.00033 -0.00009 0.00025 2.09916 A39 2.23936 0.00002 -0.00062 0.00016 -0.00043 2.23893 A40 2.02814 0.00011 0.00124 0.00008 0.00137 2.02951 A41 2.01551 -0.00013 -0.00092 -0.00005 -0.00092 2.01459 A42 1.98471 0.00020 0.00082 -0.00001 0.00081 1.98552 A43 2.14197 -0.00018 -0.00040 -0.00009 -0.00049 2.14148 A44 2.15645 -0.00001 -0.00042 0.00011 -0.00031 2.15614 A45 1.93307 0.00006 -0.00042 0.00033 -0.00009 1.93298 A46 1.93461 0.00014 0.00112 0.00004 0.00116 1.93577 A47 1.93792 0.00001 0.00029 0.00008 0.00038 1.93830 A48 1.90251 -0.00013 -0.00073 -0.00058 -0.00131 1.90120 A49 1.85806 -0.00002 0.00004 0.00020 0.00023 1.85830 A50 1.89555 -0.00008 -0.00036 -0.00009 -0.00045 1.89509 A51 1.78190 0.00012 0.00151 0.00098 0.00250 1.78440 A52 1.91601 -0.00001 0.00119 0.00004 0.00124 1.91725 A53 1.95806 -0.00007 -0.00162 -0.00027 -0.00189 1.95617 A54 1.92980 0.00003 0.00117 -0.00017 0.00100 1.93080 A55 1.98803 -0.00008 -0.00099 -0.00035 -0.00133 1.98670 A56 1.88845 0.00001 -0.00105 -0.00019 -0.00123 1.88721 A57 1.77992 0.00016 0.00142 0.00010 0.00152 1.78144 A58 1.85819 -0.00005 0.00003 0.00010 0.00013 1.85832 A59 1.95555 -0.00008 -0.00042 -0.00036 -0.00078 1.95477 A60 1.96425 -0.00008 -0.00024 0.00042 0.00018 1.96443 A61 1.96127 0.00004 0.00012 -0.00018 -0.00006 1.96121 A62 1.93688 0.00001 -0.00076 -0.00007 -0.00082 1.93606 A63 1.88707 -0.00009 -0.00070 -0.00017 -0.00086 1.88621 A64 1.94872 0.00065 0.00438 -0.00098 0.00339 1.95211 A65 1.91720 -0.00114 -0.00552 -0.00177 -0.00729 1.90992 D1 1.04115 -0.00026 -0.00882 -0.00433 -0.01316 1.02799 D2 -0.79000 -0.00029 -0.01061 -0.00671 -0.01732 -0.80732 D3 -3.01106 0.00006 -0.00718 -0.00634 -0.01352 -3.02457 D4 -3.10324 -0.00004 0.00646 -0.04045 -0.03399 -3.13722 D5 -1.20432 0.00039 0.00932 -0.04201 -0.03269 -1.23701 D6 0.99655 -0.00044 0.00533 -0.04152 -0.03619 0.96036 D7 -1.86969 0.00021 0.01651 -0.01950 -0.00299 -1.87268 D8 2.59432 -0.00036 0.01240 -0.01952 -0.00713 2.58719 D9 0.34938 0.00015 0.01428 -0.01844 -0.00415 0.34523 D10 -2.80682 -0.00019 -0.02562 -0.00786 -0.03348 -2.84030 D11 -0.69484 -0.00013 -0.02482 -0.00875 -0.03357 -0.72840 D12 1.38776 -0.00007 -0.02457 -0.00870 -0.03327 1.35449 D13 1.03860 0.00012 0.00445 -0.00476 -0.00032 1.03828 D14 3.10744 0.00019 0.00560 -0.00539 0.00021 3.10765 D15 -1.02988 0.00011 0.00630 -0.00498 0.00132 -1.02855 D16 -1.05977 -0.00012 0.00272 -0.00399 -0.00126 -1.06103 D17 1.00907 -0.00005 0.00388 -0.00461 -0.00073 1.00834 D18 -3.12825 -0.00013 0.00458 -0.00420 0.00038 -3.12787 D19 3.11096 -0.00002 0.00357 -0.00367 -0.00010 3.11086 D20 -1.10339 0.00004 0.00472 -0.00429 0.00043 -1.10296 D21 1.04248 -0.00003 0.00542 -0.00388 0.00154 1.04402 D22 2.00365 -0.00002 -0.00604 -0.00349 -0.00953 1.99412 D23 -0.13363 0.00004 -0.00732 -0.00226 -0.00958 -0.14321 D24 -2.19276 0.00002 -0.00740 -0.00284 -0.01024 -2.20300 D25 -1.64299 -0.00017 -0.00045 0.00101 0.00056 -1.64243 D26 2.57851 -0.00014 -0.00083 0.00046 -0.00038 2.57813 D27 0.45805 -0.00007 0.00033 0.00068 0.00102 0.45906 D28 0.46712 -0.00006 0.00116 -0.00014 0.00102 0.46813 D29 -1.59457 -0.00002 0.00078 -0.00070 0.00008 -1.59449 D30 2.56815 0.00004 0.00194 -0.00047 0.00147 2.56962 D31 2.49973 -0.00008 -0.00032 0.00033 0.00001 2.49974 D32 0.43804 -0.00004 -0.00070 -0.00023 -0.00093 0.43712 D33 -1.68242 0.00002 0.00046 0.00000 0.00047 -1.68196 D34 -2.40491 -0.00016 0.00900 0.00323 0.01223 -2.39269 D35 -0.26172 0.00003 0.01065 0.00367 0.01432 -0.24740 D36 1.84221 -0.00018 0.00930 0.00345 0.01274 1.85495 D37 0.25329 0.00007 -0.00195 0.01398 0.01203 0.26532 D38 -2.86614 -0.00006 -0.01215 0.00362 -0.00853 -2.87466 D39 -1.80818 0.00001 -0.00419 0.01402 0.00983 -1.79836 D40 1.35558 -0.00011 -0.01439 0.00366 -0.01073 1.34485 D41 2.33255 0.00005 -0.00412 0.01326 0.00914 2.34169 D42 -0.78687 -0.00007 -0.01432 0.00290 -0.01142 -0.79829 D43 0.54500 -0.00008 -0.00954 -0.00353 -0.01307 0.53193 D44 -1.50257 -0.00018 -0.01219 -0.00386 -0.01604 -1.51861 D45 2.68028 -0.00014 -0.01062 -0.00347 -0.01409 2.66619 D46 2.63494 0.00012 -0.00758 -0.00409 -0.01166 2.62327 D47 0.58737 0.00003 -0.01022 -0.00441 -0.01464 0.57274 D48 -1.51296 0.00006 -0.00865 -0.00403 -0.01268 -1.52565 D49 -1.55087 0.00012 -0.00699 -0.00303 -0.01002 -1.56089 D50 2.68475 0.00003 -0.00964 -0.00336 -0.01299 2.67176 D51 0.58442 0.00006 -0.00807 -0.00297 -0.01104 0.57338 D52 -3.12758 -0.00006 -0.00610 -0.00688 -0.01297 -3.14055 D53 -0.00211 -0.00002 -0.00458 -0.00766 -0.01224 -0.01435 D54 -0.00959 0.00007 0.00475 0.00416 0.00891 -0.00068 D55 3.11588 0.00010 0.00627 0.00337 0.00965 3.12552 D56 3.12779 0.00004 -0.00222 0.00289 0.00068 3.12847 D57 -0.02501 -0.00007 -0.00147 0.00346 0.00199 -0.02302 D58 0.00829 -0.00010 -0.01238 -0.00743 -0.01981 -0.01152 D59 3.13867 -0.00021 -0.01163 -0.00686 -0.01849 3.12018 D60 0.01018 -0.00002 -0.00231 -0.00152 -0.00382 0.00636 D61 3.13331 0.00002 0.00211 0.00070 0.00281 3.13612 D62 -3.11403 -0.00006 -0.00393 -0.00068 -0.00461 -3.11864 D63 0.00910 -0.00002 0.00049 0.00154 0.00203 0.01113 D64 3.13166 0.00014 0.01042 0.00102 0.01143 -3.14009 D65 -0.00981 0.00003 0.00787 0.00262 0.01049 0.00068 D66 0.00758 0.00009 0.00622 -0.00109 0.00512 0.01271 D67 -3.13388 -0.00002 0.00367 0.00051 0.00418 -3.12970 D68 2.18480 -0.00008 0.00464 -0.00817 -0.00353 2.18127 D69 0.07070 -0.00006 0.00510 -0.00770 -0.00259 0.06811 D70 -2.03787 -0.00006 0.00461 -0.00766 -0.00305 -2.04092 D71 -0.97514 -0.00003 0.00904 -0.00597 0.00308 -0.97206 D72 -3.08924 -0.00001 0.00950 -0.00549 0.00401 -3.08523 D73 1.08538 -0.00001 0.00901 -0.00546 0.00355 1.08893 D74 0.01042 -0.00008 -0.01824 -0.00721 -0.02545 -0.01504 D75 3.13054 0.00016 0.01219 0.00391 0.01609 -3.13655 D76 -3.13106 -0.00019 -0.02063 -0.00571 -0.02634 3.12579 D77 -0.01093 0.00006 0.00980 0.00541 0.01520 0.00427 D78 -0.00959 0.00012 0.02034 0.00950 0.02985 0.02025 D79 -3.13987 0.00022 0.01958 0.00894 0.02852 -3.11135 D80 -3.12985 -0.00013 -0.00986 -0.00155 -0.01142 -3.14127 D81 0.02306 -0.00002 -0.01062 -0.00212 -0.01275 0.01031 D82 -0.60011 -0.00001 0.00468 0.00204 0.00672 -0.59338 D83 1.38421 -0.00001 0.00539 0.00239 0.00778 1.39199 D84 -2.69713 -0.00003 0.00426 0.00250 0.00676 -2.69037 D85 1.43753 0.00005 0.00737 0.00254 0.00991 1.44744 D86 -2.86134 0.00006 0.00808 0.00289 0.01096 -2.85037 D87 -0.65949 0.00004 0.00695 0.00299 0.00994 -0.64955 D88 -2.71478 0.00003 0.00618 0.00191 0.00809 -2.70669 D89 -0.73047 0.00004 0.00688 0.00226 0.00915 -0.72132 D90 1.47138 0.00002 0.00576 0.00237 0.00813 1.47950 D91 2.99986 0.00005 -0.01128 0.00102 -0.01026 2.98961 D92 1.06392 -0.00007 -0.01286 0.00065 -0.01222 1.05171 D93 -1.15101 -0.00007 -0.01222 0.00061 -0.01161 -1.16262 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.103748 0.001800 NO RMS Displacement 0.021188 0.001200 NO Predicted change in Energy=-5.159993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.216889 0.059014 -0.046577 2 8 0 0.194312 0.262904 1.537548 3 6 0 1.401000 0.294612 2.324459 4 6 0 1.011779 0.068199 3.779459 5 8 0 0.351735 -1.198958 3.927780 6 6 0 1.123801 -2.085821 4.713258 7 7 0 1.099949 -3.426284 4.088258 8 6 0 0.680555 -3.632638 2.786671 9 6 0 0.650828 -4.852483 2.198287 10 6 0 1.074265 -6.016901 2.972531 11 8 0 1.101247 -7.172349 2.573557 12 7 0 1.475774 -5.709928 4.288415 13 6 0 1.527662 -4.472678 4.900759 14 8 0 1.922065 -4.301282 6.047177 15 1 0 1.781668 -6.490805 4.858157 16 6 0 0.188303 -5.074494 0.786413 17 1 0 0.957183 -5.593993 0.203007 18 1 0 -0.045811 -4.123995 0.298234 19 1 0 -0.704610 -5.710169 0.759764 20 1 0 0.360292 -2.735065 2.274073 21 6 0 2.527528 -1.468452 4.800927 22 6 0 2.227876 0.032517 4.721205 23 8 0 1.791355 0.568307 5.963986 24 1 0 2.496729 0.430105 6.615717 25 1 0 3.076226 0.608341 4.321100 26 1 0 3.129224 -1.788332 3.942052 27 1 0 3.050913 -1.766234 5.712420 28 1 0 0.679808 -2.196867 5.706063 29 1 0 0.312214 0.847426 4.096619 30 1 0 2.091325 -0.481548 1.977756 31 1 0 1.876484 1.274719 2.205804 32 8 0 0.964979 -1.373306 -0.146985 33 1 0 1.071827 -1.661607 -1.068679 34 8 0 1.366440 1.061605 -0.612390 35 1 0 0.946606 1.810050 -1.068890 36 8 0 -1.094881 0.208575 -0.698898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597351 0.000000 3 C 2.660722 1.440949 0.000000 4 C 3.907747 2.394229 1.523083 0.000000 5 O 4.170875 2.806249 2.429475 1.436435 0.000000 6 C 5.298946 4.057782 3.383734 2.350389 1.414067 7 N 5.479412 4.575632 4.128763 3.509208 2.355113 8 C 4.676598 4.119707 4.019449 3.845976 2.707961 9 C 5.417612 5.178047 5.203005 5.181072 4.053252 10 C 6.838629 6.501495 6.353105 6.138687 4.964587 11 O 7.742080 7.561668 7.477126 7.340827 6.170663 12 N 7.325138 6.699562 6.318007 5.819027 4.662872 13 C 6.835971 5.959425 5.420370 4.705636 3.612026 14 O 7.684637 6.644823 5.937371 5.006349 4.072123 15 H 8.330971 7.691471 7.253028 6.691551 5.560032 16 C 5.200730 5.389996 5.715201 6.006974 4.991460 17 H 5.706734 6.055263 6.274806 6.697343 5.792826 18 H 4.205410 4.564914 5.071779 5.550849 4.678407 19 H 5.897696 6.090206 6.552805 6.741965 5.612772 20 H 3.634949 3.091575 3.203834 3.247909 2.257088 21 C 5.583055 4.369341 3.241967 2.387925 2.359891 22 C 5.174603 3.784724 2.548883 1.538522 2.380327 23 O 6.234195 4.715631 3.670618 2.372762 3.056446 24 H 7.051350 5.578251 4.431013 3.221864 3.805240 25 H 5.249206 4.021557 2.625144 2.201605 3.293005 26 H 5.272907 4.313110 3.153097 2.820765 2.839368 27 H 6.673026 5.450425 4.295064 3.355525 3.285164 28 H 6.196463 4.864432 4.261787 2.992078 2.065367 29 H 4.218620 2.627625 2.152118 1.094156 2.053718 30 H 2.811342 2.084862 1.095069 2.171123 2.709879 31 H 3.050478 2.073654 1.095798 2.163284 3.377742 32 O 1.619031 2.471591 3.013321 4.182952 4.124339 33 H 2.176270 3.356515 3.930463 5.147843 5.069239 34 O 1.626899 2.575663 3.035549 4.516744 5.172322 35 H 2.154934 3.123000 3.744042 5.152163 5.862996 36 O 1.472628 2.581988 3.921418 4.951102 5.047772 6 7 8 9 10 6 C 0.000000 7 N 1.479201 0.000000 8 C 2.510149 1.382968 0.000000 9 C 3.768714 2.409926 1.354659 0.000000 10 C 4.299532 2.820780 2.423687 1.461034 0.000000 11 O 5.518296 4.040708 3.570988 2.392798 1.222689 12 N 3.665860 2.323002 2.683793 2.405074 1.409608 13 C 2.428033 1.392134 2.427474 2.866435 2.511625 14 O 2.706443 2.297577 3.552370 4.090699 3.621541 15 H 4.456195 3.232456 3.697651 3.322319 2.068959 16 C 5.022692 3.801299 2.514417 1.502201 2.540112 17 H 5.716414 4.451349 3.255573 2.150542 2.804072 18 H 5.001458 4.020429 2.638439 2.150861 3.462589 19 H 5.666489 4.421700 3.216079 2.154573 2.855664 20 H 2.637060 2.077533 1.082110 2.138601 3.430459 21 C 1.535995 2.525665 3.486006 4.663411 5.113061 22 C 2.388807 3.692715 4.423797 5.719739 6.401885 23 O 3.009044 4.466896 5.383043 6.698228 7.268286 24 H 3.440082 4.817757 5.870772 7.129290 7.540563 25 H 3.350262 4.498676 5.106820 6.341095 7.051263 26 H 2.169097 2.611938 3.276027 4.309546 4.800377 27 H 2.194134 3.033139 4.202627 5.256850 5.429761 28 H 1.093217 2.074917 3.253350 4.399731 4.713858 29 H 3.105294 4.345710 4.682159 6.017249 6.997376 30 H 3.315534 3.756130 3.545981 4.607466 5.715253 31 H 4.259940 5.123092 5.084271 6.248592 7.375578 32 O 4.914759 4.708525 3.713733 4.207572 5.595202 33 H 5.797711 5.450585 4.347618 4.586066 5.941377 34 O 6.190936 6.504479 5.836092 6.586990 7.939916 35 H 6.974413 7.351114 6.675252 7.426391 8.809684 36 O 6.283171 6.398933 5.482361 6.087322 7.545935 11 12 13 14 15 11 O 0.000000 12 N 2.284663 0.000000 13 C 3.589697 1.381465 0.000000 14 O 4.580699 2.297107 1.224420 0.000000 15 H 2.479288 1.013876 2.034496 2.495494 0.000000 16 C 2.903161 3.784888 4.368514 5.592801 4.596069 17 H 2.851573 4.119822 4.863298 6.062707 4.811908 18 H 3.973071 4.555431 4.876540 6.079006 5.452923 19 H 2.947700 4.147946 4.864387 6.069688 4.856727 20 H 4.508680 3.761873 3.358800 4.373612 4.775289 21 C 6.287280 4.399883 3.167818 3.153514 5.077756 22 C 7.602090 5.807636 4.562819 4.542415 6.539999 23 O 8.478739 6.505641 5.158635 4.872054 7.145210 24 H 8.722599 6.645201 5.283697 4.799948 7.176303 25 H 8.215448 6.517901 5.343296 5.330650 7.236172 26 H 5.913807 4.269986 3.269531 3.493380 4.976787 27 H 6.548262 4.479015 3.209973 2.795144 4.966117 28 H 5.894542 3.871032 2.558649 2.467412 4.513419 29 H 8.201163 6.662548 5.516109 5.736331 7.522557 30 H 6.789849 5.749261 4.979034 5.583834 6.671114 31 H 8.490536 7.299530 6.357439 6.771264 8.206542 32 O 6.406935 6.224144 5.949995 6.917853 7.204666 33 H 6.605681 6.726852 6.613933 7.637159 7.678047 34 O 8.832813 8.359635 7.813392 8.568495 9.334784 35 H 9.694061 9.248287 8.686024 9.430711 10.233836 36 O 8.367197 8.155381 7.755516 8.657384 9.167175 16 17 18 19 20 16 C 0.000000 17 H 1.096092 0.000000 18 H 1.093881 1.782122 0.000000 19 H 1.096397 1.756425 1.778475 0.000000 20 H 2.777704 3.580371 2.449079 3.504054 0.000000 21 C 5.881482 6.373926 5.826511 6.691029 3.561771 22 C 6.761953 7.327099 6.481429 7.567756 4.139545 23 O 7.824209 8.476949 7.582455 8.528366 5.155159 24 H 8.343275 8.932122 8.192371 9.068832 5.782088 25 H 7.288945 7.740670 6.951659 8.179327 4.769169 26 H 5.422724 5.760318 5.367828 6.340823 3.368299 27 H 6.588222 7.027736 6.667995 7.361207 4.472170 28 H 5.720601 6.473100 5.786619 6.223004 3.488596 29 H 6.785422 7.554341 6.266653 7.427690 4.019730 30 H 5.112332 5.529295 4.544840 6.053035 2.857029 31 H 6.721394 7.213564 6.039881 7.585627 4.287408 32 O 3.895285 4.235180 2.964154 4.734775 2.842807 33 H 3.983689 4.134487 3.030004 4.784327 3.582260 34 O 6.402840 6.717838 5.451068 7.213111 4.874290 35 H 7.170364 7.512502 6.169831 7.913544 5.672498 36 O 5.635914 6.220466 4.567930 6.108317 4.429571 21 22 23 24 25 21 C 0.000000 22 C 1.532663 0.000000 23 O 2.458261 1.422015 0.000000 24 H 2.626582 1.954363 0.970261 0.000000 25 H 2.200994 1.100616 2.086042 2.373364 0.000000 26 H 1.096370 2.176005 3.381103 3.531289 2.427041 27 H 1.092440 2.212556 2.664556 2.438642 2.752275 28 H 2.182642 2.887319 2.991362 3.321092 3.940829 29 H 3.281304 2.173464 2.398504 3.360375 2.783400 30 H 3.022342 2.794534 4.133063 4.744065 2.765709 31 H 3.831907 2.827329 3.824944 4.532705 2.521491 32 O 5.189648 5.222118 6.465038 7.164683 5.324290 33 H 6.050509 6.142415 7.412734 8.090461 6.182232 34 O 6.087143 5.499848 6.608525 7.343152 5.241005 35 H 6.906710 6.190838 7.191444 7.959919 5.918731 36 O 6.795760 6.359971 7.270061 8.151830 6.538985 26 27 28 29 30 26 H 0.000000 27 H 1.772237 0.000000 28 H 3.046026 2.409902 0.000000 29 H 3.860914 4.116128 3.463113 0.000000 30 H 2.577475 4.064350 4.339928 3.069363 0.000000 31 H 3.737138 4.787801 5.073042 2.490925 1.783995 32 O 4.645043 6.232025 5.917579 4.833832 2.564841 33 H 5.418152 7.064775 6.807152 5.792458 3.422380 34 O 5.654422 7.130031 7.142265 4.830324 3.100908 35 H 6.543830 7.950100 7.875694 5.292597 3.980434 36 O 6.585524 7.886221 7.068182 5.038357 4.218134 31 32 33 34 35 31 H 0.000000 32 O 3.657662 0.000000 33 H 4.471211 0.971625 0.000000 34 O 2.871894 2.511288 2.776847 0.000000 35 H 3.445993 3.314213 3.473915 0.972020 0.000000 36 O 4.289868 2.655180 2.885991 2.606386 2.620932 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.343562 -1.220860 -0.080426 2 8 0 2.673983 0.151292 -0.549889 3 6 0 2.134729 1.102550 0.388538 4 6 0 1.218038 2.044451 -0.381059 5 8 0 0.157895 1.306098 -1.008975 6 6 0 -1.097214 1.646065 -0.453359 7 7 0 -1.884668 0.410025 -0.252969 8 6 0 -1.313697 -0.849137 -0.286182 9 6 0 -2.018873 -1.991672 -0.106070 10 6 0 -3.458067 -1.899923 0.128288 11 8 0 -4.217013 -2.841592 0.307813 12 7 0 -3.950173 -0.579031 0.136638 13 6 0 -3.245868 0.597742 -0.029505 14 8 0 -3.760494 1.707466 0.024135 15 1 0 -4.944881 -0.471564 0.300813 16 6 0 -1.397064 -3.358449 -0.149454 17 1 0 -1.615433 -3.913824 0.769943 18 1 0 -0.312406 -3.290165 -0.273671 19 1 0 -1.806671 -3.951523 -0.975633 20 1 0 -0.249888 -0.850966 -0.484348 21 6 0 -0.797645 2.406954 0.846867 22 6 0 0.538770 3.085191 0.525861 23 8 0 0.379353 4.260653 -0.258358 24 1 0 -0.169234 4.884661 0.242714 25 1 0 1.130802 3.293144 1.430079 26 1 0 -0.681793 1.697819 1.674957 27 1 0 -1.596013 3.105799 1.106962 28 1 0 -1.664580 2.267376 -1.151350 29 1 0 1.787266 2.545907 -1.169538 30 1 0 1.584921 0.576806 1.176243 31 1 0 2.961079 1.661649 0.841670 32 8 0 2.105909 -1.892506 0.718553 33 1 0 2.341929 -2.759633 1.087932 34 8 0 4.344638 -0.836878 1.143178 35 1 0 5.265781 -0.900228 0.839361 36 8 0 3.975844 -1.992279 -1.163830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3551249 0.2001367 0.1355630 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2008.1382775789 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000034 -0.000483 -0.002302 Ang= 0.27 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84078396 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000153428 -0.000036642 0.000069484 2 8 -0.000029011 -0.000050270 -0.000096041 3 6 0.000038714 -0.000063531 -0.000007179 4 6 -0.000086949 -0.000015326 0.000068047 5 8 -0.000025977 0.000021181 -0.000194182 6 6 0.000106961 -0.000263828 0.000035332 7 7 -0.000206480 0.000162369 0.000122444 8 6 0.000153412 0.000033237 -0.000079238 9 6 -0.000031106 0.000012617 0.000021903 10 6 -0.000021095 -0.000007358 0.000071078 11 8 0.000018576 0.000001089 -0.000014530 12 7 -0.000092049 -0.000004096 -0.000029738 13 6 0.000041282 -0.000013662 0.000021159 14 8 0.000015079 -0.000017100 -0.000029732 15 1 0.000016035 0.000015504 -0.000006139 16 6 0.000001064 -0.000011099 0.000034469 17 1 0.000018359 0.000021027 -0.000032153 18 1 -0.000018472 0.000013294 0.000005328 19 1 0.000033774 -0.000018059 0.000007295 20 1 -0.000008286 0.000005661 0.000012883 21 6 -0.000019924 0.000013395 -0.000045350 22 6 0.000035240 0.000015625 -0.000018203 23 8 -0.000038869 0.000000761 0.000043845 24 1 0.000013234 0.000021670 -0.000017876 25 1 0.000004274 -0.000011727 -0.000011697 26 1 0.000006195 0.000009704 -0.000010888 27 1 -0.000014250 0.000005721 0.000001907 28 1 0.000046360 0.000001954 0.000008752 29 1 0.000026026 0.000006441 0.000041796 30 1 -0.000001459 0.000014835 -0.000002556 31 1 -0.000011999 0.000014646 -0.000007732 32 8 -0.000015344 0.000137954 0.000104678 33 1 0.000026557 -0.000042570 0.000030068 34 8 -0.000000261 -0.000098154 -0.000100374 35 1 -0.000110068 0.000004036 0.000038121 36 8 -0.000022972 0.000120703 -0.000034981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263828 RMS 0.000062465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263858 RMS 0.000048939 Search for a local minimum. Step number 30 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 24 25 26 28 29 30 DE= -5.07D-05 DEPred=-5.16D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.1186D-01 3.9522D-01 Trust test= 9.83D-01 RLast= 1.32D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 1 1 -1 -1 0 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00247 0.00346 0.00438 0.00517 Eigenvalues --- 0.00720 0.00894 0.01078 0.01321 0.01395 Eigenvalues --- 0.01490 0.01551 0.01581 0.01760 0.02132 Eigenvalues --- 0.02423 0.02869 0.03144 0.03665 0.04143 Eigenvalues --- 0.04396 0.05234 0.05284 0.05365 0.05548 Eigenvalues --- 0.05834 0.05908 0.06154 0.06809 0.06886 Eigenvalues --- 0.07212 0.07369 0.07373 0.07661 0.08163 Eigenvalues --- 0.09116 0.11248 0.11761 0.12399 0.13207 Eigenvalues --- 0.13648 0.14469 0.15269 0.15636 0.15969 Eigenvalues --- 0.15990 0.16011 0.16025 0.16070 0.16174 Eigenvalues --- 0.16906 0.17277 0.18818 0.19115 0.21041 Eigenvalues --- 0.22102 0.23036 0.23052 0.24082 0.24997 Eigenvalues --- 0.25039 0.25069 0.25427 0.26826 0.29129 Eigenvalues --- 0.29373 0.29937 0.30896 0.32409 0.32880 Eigenvalues --- 0.32960 0.34070 0.34103 0.34162 0.34238 Eigenvalues --- 0.34244 0.34282 0.34331 0.34364 0.34455 Eigenvalues --- 0.34618 0.35906 0.36583 0.38839 0.40713 Eigenvalues --- 0.41668 0.42593 0.42914 0.44086 0.44955 Eigenvalues --- 0.45135 0.47434 0.47802 0.48162 0.50506 Eigenvalues --- 0.51898 0.52408 0.53001 0.56585 0.76640 Eigenvalues --- 0.89934 0.91841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 RFO step: Lambda=-5.33661416D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90510 0.05207 0.04283 Iteration 1 RMS(Cart)= 0.00374802 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01856 -0.00012 0.00000 -0.00012 -0.00012 3.01844 R2 3.05953 -0.00009 0.00002 -0.00024 -0.00021 3.05931 R3 3.07439 -0.00011 0.00015 -0.00040 -0.00025 3.07414 R4 2.78286 0.00005 -0.00003 0.00008 0.00006 2.78292 R5 2.72300 -0.00001 -0.00001 0.00001 -0.00000 2.72300 R6 2.87821 0.00001 -0.00001 0.00017 0.00016 2.87837 R7 2.06938 -0.00001 0.00001 -0.00008 -0.00007 2.06931 R8 2.07076 0.00001 -0.00001 0.00004 0.00003 2.07078 R9 2.71447 -0.00003 0.00002 -0.00014 -0.00012 2.71435 R10 2.90738 -0.00000 0.00001 0.00007 0.00008 2.90746 R11 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R12 2.67220 0.00010 -0.00007 0.00043 0.00036 2.67256 R13 2.79528 -0.00022 0.00007 -0.00067 -0.00060 2.79469 R14 2.90261 0.00000 -0.00002 -0.00003 -0.00005 2.90255 R15 2.06588 -0.00001 0.00001 -0.00007 -0.00006 2.06582 R16 2.61343 -0.00002 -0.00001 -0.00000 -0.00002 2.61341 R17 2.63075 0.00002 -0.00001 0.00016 0.00014 2.63090 R18 2.55994 -0.00003 -0.00001 -0.00001 -0.00002 2.55991 R19 2.04489 0.00000 -0.00002 0.00001 -0.00001 2.04489 R20 2.76095 0.00000 -0.00000 -0.00000 -0.00001 2.76095 R21 2.83875 -0.00002 0.00001 -0.00008 -0.00007 2.83868 R22 2.31055 0.00000 0.00000 -0.00000 0.00000 2.31055 R23 2.66377 -0.00005 0.00000 -0.00007 -0.00007 2.66371 R24 2.61059 -0.00001 -0.00000 -0.00004 -0.00005 2.61054 R25 1.91595 -0.00001 -0.00000 -0.00001 -0.00001 1.91594 R26 2.31382 -0.00003 0.00002 -0.00005 -0.00003 2.31379 R27 2.07131 0.00002 -0.00000 0.00007 0.00007 2.07138 R28 2.06714 0.00001 -0.00001 0.00003 0.00002 2.06715 R29 2.07189 -0.00002 0.00001 -0.00006 -0.00006 2.07183 R30 2.89631 0.00002 -0.00004 0.00010 0.00006 2.89637 R31 2.07184 0.00001 -0.00000 0.00003 0.00002 2.07186 R32 2.06441 -0.00001 -0.00000 0.00001 0.00001 2.06442 R33 2.68722 0.00004 -0.00003 0.00008 0.00006 2.68727 R34 2.07986 0.00000 -0.00001 0.00001 0.00000 2.07986 R35 1.83353 -0.00000 0.00000 -0.00001 -0.00000 1.83353 R36 1.83611 -0.00001 0.00000 0.00002 0.00003 1.83613 R37 1.83685 0.00003 0.00004 0.00002 0.00006 1.83691 A1 1.75276 -0.00026 0.00004 -0.00108 -0.00104 1.75171 A2 1.85067 0.00022 0.00020 0.00123 0.00143 1.85210 A3 1.99736 0.00000 -0.00021 -0.00001 -0.00022 1.99714 A4 1.76923 0.00005 -0.00027 -0.00009 -0.00036 1.76887 A5 2.06459 0.00018 0.00023 0.00091 0.00114 2.06573 A6 1.99628 -0.00018 0.00001 -0.00090 -0.00088 1.99540 A7 2.13242 -0.00003 0.00005 -0.00013 -0.00008 2.13234 A8 1.88013 -0.00003 0.00002 0.00008 0.00010 1.88023 A9 1.91709 0.00000 0.00003 -0.00002 0.00001 1.91710 A10 1.90067 0.00000 -0.00008 -0.00007 -0.00015 1.90052 A11 1.93712 -0.00002 0.00005 -0.00007 -0.00003 1.93709 A12 1.92547 0.00005 -0.00004 0.00014 0.00010 1.92557 A13 1.90300 -0.00000 0.00002 -0.00007 -0.00004 1.90296 A14 1.92538 -0.00005 0.00007 -0.00024 -0.00017 1.92521 A15 1.96731 -0.00002 0.00008 -0.00052 -0.00044 1.96687 A16 1.91180 0.00004 -0.00008 0.00043 0.00035 1.91215 A17 1.85411 0.00004 -0.00003 0.00026 0.00023 1.85434 A18 1.88024 0.00001 -0.00001 0.00022 0.00021 1.88044 A19 1.92246 -0.00002 -0.00003 -0.00013 -0.00016 1.92230 A20 1.93878 -0.00002 -0.00004 -0.00008 -0.00011 1.93867 A21 1.90164 -0.00006 0.00008 -0.00030 -0.00022 1.90142 A22 1.85313 -0.00002 -0.00000 -0.00019 -0.00019 1.85294 A23 1.92454 0.00003 0.00004 0.00014 0.00017 1.92472 A24 1.98569 0.00007 -0.00007 0.00041 0.00034 1.98603 A25 1.85993 -0.00000 -0.00004 -0.00000 -0.00004 1.85989 A26 1.93923 -0.00001 -0.00000 -0.00006 -0.00006 1.93917 A27 2.13858 -0.00007 0.00001 -0.00021 -0.00020 2.13839 A28 2.01484 0.00007 -0.00003 0.00024 0.00021 2.01505 A29 2.12976 0.00000 0.00001 -0.00003 -0.00001 2.12975 A30 2.15292 -0.00001 -0.00002 0.00000 -0.00001 2.15291 A31 1.99524 -0.00001 -0.00001 0.00009 0.00007 1.99531 A32 2.13492 0.00002 0.00003 -0.00010 -0.00007 2.13485 A33 2.07275 0.00001 0.00001 0.00002 0.00003 2.07278 A34 2.15084 -0.00002 -0.00001 -0.00003 -0.00004 2.15080 A35 2.05954 0.00000 -0.00000 0.00002 0.00002 2.05955 A36 2.19769 -0.00001 -0.00001 0.00000 -0.00001 2.19768 A37 1.98634 -0.00001 -0.00000 -0.00002 -0.00002 1.98632 A38 2.09916 0.00001 0.00001 0.00002 0.00003 2.09919 A39 2.23893 0.00001 -0.00002 0.00007 0.00007 2.23900 A40 2.02951 -0.00000 -0.00001 -0.00005 -0.00004 2.02946 A41 2.01459 -0.00001 -0.00000 -0.00005 -0.00004 2.01455 A42 1.98552 -0.00001 0.00000 -0.00007 -0.00006 1.98546 A43 2.14148 0.00003 0.00001 0.00010 0.00011 2.14158 A44 2.15614 -0.00001 -0.00001 -0.00003 -0.00004 2.15610 A45 1.93298 0.00003 -0.00003 0.00019 0.00016 1.93314 A46 1.93577 -0.00001 -0.00000 -0.00002 -0.00002 1.93575 A47 1.93830 -0.00001 -0.00001 -0.00010 -0.00010 1.93819 A48 1.90120 -0.00001 0.00005 -0.00016 -0.00011 1.90109 A49 1.85830 -0.00000 -0.00002 0.00001 -0.00001 1.85829 A50 1.89509 0.00001 0.00001 0.00007 0.00008 1.89517 A51 1.78440 0.00002 -0.00009 0.00008 -0.00001 1.78439 A52 1.91725 -0.00000 -0.00000 0.00012 0.00012 1.91737 A53 1.95617 -0.00001 0.00002 -0.00005 -0.00003 1.95614 A54 1.93080 -0.00002 0.00002 -0.00006 -0.00005 1.93075 A55 1.98670 0.00000 0.00003 -0.00018 -0.00015 1.98655 A56 1.88721 0.00001 0.00002 0.00009 0.00011 1.88732 A57 1.78144 -0.00002 -0.00001 0.00002 0.00001 1.78145 A58 1.85832 -0.00000 -0.00001 0.00010 0.00009 1.85841 A59 1.95477 0.00000 0.00003 -0.00012 -0.00008 1.95469 A60 1.96443 0.00002 -0.00004 0.00009 0.00005 1.96448 A61 1.96121 -0.00001 0.00002 -0.00010 -0.00008 1.96113 A62 1.93606 -0.00000 0.00000 0.00002 0.00002 1.93608 A63 1.88621 -0.00002 0.00001 -0.00007 -0.00006 1.88615 A64 1.95211 0.00010 0.00010 0.00091 0.00102 1.95313 A65 1.90992 -0.00019 0.00016 -0.00123 -0.00108 1.90884 D1 1.02799 -0.00002 0.00040 -0.00217 -0.00178 1.02622 D2 -0.80732 -0.00004 0.00062 -0.00203 -0.00141 -0.80872 D3 -3.02457 0.00001 0.00059 -0.00182 -0.00123 -3.02580 D4 -3.13722 -0.00009 0.00385 0.00146 0.00531 -3.13191 D5 -1.23701 0.00008 0.00400 0.00244 0.00644 -1.23057 D6 0.96036 0.00001 0.00395 0.00177 0.00572 0.96609 D7 -1.87268 -0.00006 0.00188 0.00329 0.00517 -1.86751 D8 2.58719 0.00014 0.00188 0.00414 0.00602 2.59321 D9 0.34523 -0.00001 0.00177 0.00362 0.00539 0.35062 D10 -2.84030 0.00009 0.00070 0.00180 0.00250 -2.83780 D11 -0.72840 0.00004 0.00079 0.00176 0.00254 -0.72586 D12 1.35449 0.00004 0.00078 0.00163 0.00241 1.35690 D13 1.03828 -0.00002 0.00046 -0.00180 -0.00134 1.03694 D14 3.10765 -0.00001 0.00052 -0.00198 -0.00145 3.10620 D15 -1.02855 -0.00002 0.00048 -0.00219 -0.00171 -1.03026 D16 -1.06103 0.00001 0.00038 -0.00179 -0.00141 -1.06244 D17 1.00834 0.00001 0.00044 -0.00197 -0.00152 1.00682 D18 -3.12787 -0.00000 0.00041 -0.00218 -0.00178 -3.12964 D19 3.11086 -0.00001 0.00035 -0.00176 -0.00140 3.10946 D20 -1.10296 -0.00000 0.00042 -0.00193 -0.00151 -1.10447 D21 1.04402 -0.00001 0.00038 -0.00215 -0.00177 1.04225 D22 1.99412 -0.00001 0.00032 0.00087 0.00119 1.99531 D23 -0.14321 0.00002 0.00020 0.00148 0.00168 -0.14154 D24 -2.20300 0.00002 0.00026 0.00138 0.00164 -2.20136 D25 -1.64243 0.00004 -0.00010 -0.00059 -0.00069 -1.64312 D26 2.57813 0.00002 -0.00004 -0.00074 -0.00078 2.57735 D27 0.45906 0.00002 -0.00006 -0.00075 -0.00082 0.45824 D28 0.46813 -0.00001 0.00002 -0.00102 -0.00101 0.46713 D29 -1.59449 -0.00003 0.00007 -0.00117 -0.00110 -1.59559 D30 2.56962 -0.00003 0.00005 -0.00118 -0.00113 2.56849 D31 2.49974 0.00001 -0.00003 -0.00068 -0.00071 2.49903 D32 0.43712 -0.00001 0.00002 -0.00083 -0.00081 0.43631 D33 -1.68196 -0.00001 0.00000 -0.00084 -0.00084 -1.68280 D34 -2.39269 -0.00005 -0.00029 -0.00153 -0.00182 -2.39450 D35 -0.24740 -0.00002 -0.00033 -0.00132 -0.00164 -0.24905 D36 1.85495 -0.00003 -0.00031 -0.00143 -0.00174 1.85321 D37 0.26532 0.00004 -0.00133 0.00614 0.00481 0.27013 D38 -2.87466 0.00001 -0.00037 0.00252 0.00216 -2.87251 D39 -1.79836 0.00007 -0.00134 0.00633 0.00499 -1.79336 D40 1.34485 0.00003 -0.00037 0.00271 0.00234 1.34718 D41 2.34169 0.00004 -0.00127 0.00615 0.00488 2.34657 D42 -0.79829 0.00001 -0.00030 0.00253 0.00223 -0.79607 D43 0.53193 0.00001 0.00032 0.00061 0.00093 0.53286 D44 -1.51861 0.00002 0.00034 0.00059 0.00093 -1.51768 D45 2.66619 0.00002 0.00031 0.00042 0.00073 2.66693 D46 2.62327 -0.00004 0.00037 0.00035 0.00073 2.62400 D47 0.57274 -0.00003 0.00040 0.00033 0.00073 0.57347 D48 -1.52565 -0.00003 0.00037 0.00017 0.00053 -1.52512 D49 -1.56089 -0.00001 0.00027 0.00060 0.00087 -1.56002 D50 2.67176 0.00001 0.00030 0.00058 0.00088 2.67264 D51 0.57338 0.00000 0.00027 0.00041 0.00068 0.57405 D52 -3.14055 -0.00002 0.00064 -0.00196 -0.00131 3.14132 D53 -0.01435 -0.00002 0.00072 -0.00274 -0.00202 -0.01637 D54 -0.00068 0.00002 -0.00039 0.00190 0.00151 0.00084 D55 3.12552 0.00001 -0.00031 0.00112 0.00081 3.12634 D56 3.12847 0.00001 -0.00028 0.00112 0.00084 3.12931 D57 -0.02302 0.00001 -0.00033 0.00112 0.00079 -0.02223 D58 -0.01152 -0.00003 0.00068 -0.00248 -0.00180 -0.01332 D59 3.12018 -0.00003 0.00063 -0.00248 -0.00185 3.11833 D60 0.00636 -0.00000 0.00014 -0.00059 -0.00045 0.00591 D61 3.13612 0.00001 -0.00006 -0.00013 -0.00019 3.13593 D62 -3.11864 0.00000 0.00006 0.00025 0.00031 -3.11833 D63 0.01113 0.00001 -0.00015 0.00071 0.00057 0.01169 D64 -3.14009 0.00001 -0.00008 0.00026 0.00018 -3.13991 D65 0.00068 -0.00001 -0.00023 0.00011 -0.00013 0.00055 D66 0.01271 0.00001 0.00011 -0.00018 -0.00007 0.01264 D67 -3.12970 -0.00001 -0.00004 -0.00033 -0.00037 -3.13008 D68 2.18127 -0.00003 0.00078 -0.00538 -0.00460 2.17667 D69 0.06811 -0.00003 0.00074 -0.00530 -0.00456 0.06354 D70 -2.04092 -0.00003 0.00074 -0.00531 -0.00458 -2.04550 D71 -0.97206 -0.00003 0.00058 -0.00493 -0.00435 -0.97641 D72 -3.08523 -0.00002 0.00054 -0.00484 -0.00431 -3.08953 D73 1.08893 -0.00002 0.00053 -0.00485 -0.00432 1.08461 D74 -0.01504 -0.00001 0.00065 -0.00100 -0.00035 -0.01539 D75 -3.13655 0.00002 -0.00035 0.00107 0.00072 -3.13583 D76 3.12579 -0.00002 0.00051 -0.00114 -0.00064 3.12515 D77 0.00427 0.00000 -0.00050 0.00093 0.00044 0.00470 D78 0.02025 0.00002 -0.00087 0.00215 0.00128 0.02154 D79 -3.11135 0.00002 -0.00081 0.00215 0.00133 -3.11001 D80 -3.14127 -0.00000 0.00013 0.00009 0.00022 -3.14105 D81 0.01031 -0.00000 0.00018 0.00009 0.00027 0.01058 D82 -0.59338 -0.00000 -0.00019 0.00024 0.00005 -0.59333 D83 1.39199 -0.00000 -0.00022 0.00040 0.00018 1.39217 D84 -2.69037 0.00001 -0.00023 0.00041 0.00018 -2.69018 D85 1.44744 0.00000 -0.00023 0.00040 0.00017 1.44761 D86 -2.85037 -0.00000 -0.00026 0.00056 0.00030 -2.85007 D87 -0.64955 0.00001 -0.00027 0.00057 0.00030 -0.64925 D88 -2.70669 -0.00000 -0.00017 0.00034 0.00017 -2.70653 D89 -0.72132 -0.00000 -0.00020 0.00050 0.00030 -0.72102 D90 1.47950 0.00001 -0.00021 0.00051 0.00030 1.47980 D91 2.98961 0.00001 -0.00012 0.00214 0.00202 2.99163 D92 1.05171 0.00002 -0.00008 0.00202 0.00193 1.05364 D93 -1.16262 0.00001 -0.00008 0.00207 0.00199 -1.16063 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.014848 0.001800 NO RMS Displacement 0.003747 0.001200 NO Predicted change in Energy=-2.661496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.214573 0.056961 -0.045076 2 8 0 0.192852 0.263454 1.538660 3 6 0 1.400009 0.296124 2.324812 4 6 0 1.012095 0.068620 3.780081 5 8 0 0.352019 -1.198520 3.927779 6 6 0 1.124135 -2.085720 4.713172 7 7 0 1.098210 -3.426166 4.088964 8 6 0 0.682449 -3.631678 2.786088 9 6 0 0.652204 -4.851446 2.197595 10 6 0 1.071540 -6.016632 2.972907 11 8 0 1.097757 -7.172081 2.573882 12 7 0 1.470184 -5.710376 4.289793 13 6 0 1.523093 -4.473234 4.902211 14 8 0 1.916090 -4.302511 6.049194 15 1 0 1.773811 -6.491731 4.860080 16 6 0 0.193401 -5.072514 0.784399 17 1 0 0.964790 -5.589260 0.201793 18 1 0 -0.041936 -4.121858 0.297095 19 1 0 -0.697859 -5.710328 0.754933 20 1 0 0.364834 -2.733625 2.272690 21 6 0 2.528346 -1.469278 4.799082 22 6 0 2.229529 0.031929 4.720125 23 8 0 1.795248 0.567817 5.963683 24 1 0 2.502266 0.430602 6.613839 25 1 0 3.077679 0.607217 4.318824 26 1 0 3.128778 -1.789264 3.939347 27 1 0 3.052684 -1.767473 5.709898 28 1 0 0.681136 -2.195879 5.706482 29 1 0 0.313241 0.847777 4.098972 30 1 0 2.090963 -0.479064 1.977309 31 1 0 1.874282 1.276829 2.206124 32 8 0 0.964804 -1.374355 -0.141952 33 1 0 1.076554 -1.663472 -1.062824 34 8 0 1.362061 1.059100 -0.615472 35 1 0 0.939651 1.807973 -1.068952 36 8 0 -1.097933 0.204245 -0.696502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597288 0.000000 3 C 2.660607 1.440948 0.000000 4 C 3.907429 2.394387 1.523168 0.000000 5 O 4.168778 2.805459 2.429351 1.436370 0.000000 6 C 5.297104 4.057516 3.384309 2.350403 1.414258 7 N 5.477524 4.575699 4.130225 3.509466 2.354822 8 C 4.673378 4.119204 4.019366 3.845634 2.707933 9 C 5.414200 5.177587 5.203161 5.180814 4.053087 10 C 6.836018 6.501434 6.354432 6.138840 4.964241 11 O 7.739381 7.561596 7.478468 7.340982 6.170300 12 N 7.323239 6.699774 6.320136 5.819489 4.662424 13 C 6.834512 5.959802 5.422630 4.706244 3.611743 14 O 7.683768 6.645488 5.940101 5.007281 4.072036 15 H 8.329295 7.691800 7.255500 6.692145 5.559564 16 C 5.196152 5.389014 5.714111 6.006300 4.991376 17 H 5.701192 6.052881 6.271713 6.694624 5.791119 18 H 4.200644 4.563724 5.070445 5.549980 4.677924 19 H 5.893571 6.090458 6.553094 6.743271 5.614767 20 H 3.630702 3.090448 3.202138 3.247114 2.257439 21 C 5.581113 4.368896 3.242191 2.387993 2.359847 22 C 5.173762 3.784624 2.548612 1.538562 2.380516 23 O 6.234155 4.716051 3.670342 2.372898 3.057410 24 H 7.050837 5.578421 4.430441 3.222084 3.806904 25 H 5.248217 4.021158 2.624393 2.201583 3.292844 26 H 5.270367 4.312379 3.153444 2.820895 2.838926 27 H 6.671069 5.450003 4.295180 3.355508 3.285307 28 H 6.194626 4.863896 4.261754 2.991407 2.065630 29 H 4.219983 2.628902 2.152447 1.094155 2.053812 30 H 2.810374 2.084843 1.095031 2.171152 2.710328 31 H 3.051330 2.073558 1.095812 2.163440 3.377682 32 O 1.618919 2.470382 3.010786 4.179325 4.119361 33 H 2.176859 3.355845 3.926923 5.143736 5.064312 34 O 1.626765 2.576895 3.037902 4.519338 5.172830 35 H 2.154090 3.121360 3.743695 5.152060 5.861027 36 O 1.472657 2.581778 3.921287 4.950798 5.045205 6 7 8 9 10 6 C 0.000000 7 N 1.478886 0.000000 8 C 2.509726 1.382960 0.000000 9 C 3.768300 2.409900 1.354648 0.000000 10 C 4.299227 2.820781 2.423695 1.461030 0.000000 11 O 5.518000 4.040712 3.570989 2.392793 1.222691 12 N 3.665670 2.322997 2.683774 2.405025 1.409573 13 C 2.427988 1.392210 2.427525 2.866434 2.511611 14 O 2.706716 2.297697 3.552428 4.090667 3.621466 15 H 4.456073 3.232452 3.697623 3.322253 2.068895 16 C 5.022197 3.801222 2.514346 1.502163 2.540090 17 H 5.714256 4.450491 3.254293 2.150652 2.805907 18 H 5.000731 4.020222 2.638199 2.150820 3.462653 19 H 5.667901 4.422558 3.217394 2.154442 2.853770 20 H 2.636715 2.077571 1.082107 2.138547 3.430433 21 C 1.535966 2.525662 3.483598 4.661192 5.112301 22 C 2.388803 3.692786 4.422214 5.718257 6.401468 23 O 3.009224 4.466803 5.382489 6.697640 7.267974 24 H 3.441462 4.818821 5.870736 7.129234 7.541232 25 H 3.350187 4.498812 5.104374 6.338734 7.050635 26 H 2.169167 2.612478 3.272465 4.306284 4.799674 27 H 2.194094 3.032930 4.200231 5.254472 5.428757 28 H 1.093183 2.074590 3.254262 4.400587 4.714127 29 H 3.104867 4.345442 4.682467 6.017581 6.997367 30 H 3.316782 3.758997 3.546409 4.608284 5.717963 31 H 4.260838 5.124991 5.084316 6.248944 7.377460 32 O 4.909547 4.704080 3.707917 4.202542 5.591464 33 H 5.791604 5.445041 4.340884 4.579692 5.936089 34 O 6.192007 6.505302 5.834029 6.584209 7.938945 35 H 6.973366 7.350201 6.672128 7.422993 8.807864 36 O 6.280612 6.395593 5.478367 6.082663 7.541252 11 12 13 14 15 11 O 0.000000 12 N 2.284652 0.000000 13 C 3.589680 1.381440 0.000000 14 O 4.580600 2.297044 1.224403 0.000000 15 H 2.479240 1.013869 2.034444 2.495379 0.000000 16 C 2.903152 3.784816 4.368478 5.592730 4.595982 17 H 2.854787 4.120902 4.863245 6.062408 4.813378 18 H 3.973225 4.555385 4.876461 6.078910 5.452895 19 H 2.944407 4.146763 4.864458 6.069916 4.855098 20 H 4.508634 3.761854 3.358896 4.373760 4.775265 21 C 6.286499 4.400681 3.169372 3.156714 5.079180 22 C 7.601647 5.808258 4.563847 4.544451 6.541055 23 O 8.478400 6.505635 5.158777 4.872577 7.145321 24 H 8.723228 6.646654 5.285458 4.802581 7.178092 25 H 8.214767 6.518962 5.344910 5.333750 7.237961 26 H 5.913059 4.271869 3.272465 3.498353 4.979646 27 H 6.547223 4.479676 3.211410 2.798819 4.967526 28 H 5.894857 3.870568 2.557751 2.465859 4.512723 29 H 8.201189 6.662155 5.515623 5.735674 7.522029 30 H 6.792558 5.753224 4.983064 5.588343 6.675561 31 H 8.492486 7.302466 6.360460 6.774951 8.210000 32 O 6.403676 6.220679 5.946287 6.914429 7.201552 33 H 6.600822 6.721821 6.608767 7.632178 7.673268 34 O 8.831432 8.360570 7.815209 8.571557 9.336287 35 H 9.692090 9.247875 8.686125 9.431832 10.233979 36 O 8.362216 8.151142 7.752044 8.654455 9.162893 16 17 18 19 20 16 C 0.000000 17 H 1.096128 0.000000 18 H 1.093890 1.782091 0.000000 19 H 1.096366 1.756423 1.778507 0.000000 20 H 2.777554 3.578158 2.448598 3.506232 0.000000 21 C 5.878177 6.368205 5.823265 6.689548 3.558372 22 C 6.759519 7.322067 6.478942 7.567421 4.137066 23 O 7.823313 8.473407 7.581459 8.530050 5.154515 24 H 8.342513 8.928433 8.191405 9.070756 5.781568 25 H 7.284955 7.733729 6.947694 8.177248 4.765230 26 H 5.417552 5.752576 5.362875 6.337065 3.362878 27 H 6.584781 7.021722 6.664701 7.359644 4.469048 28 H 5.721872 6.472797 5.787374 6.226622 3.490006 29 H 6.786060 7.553011 6.267192 7.430590 4.020499 30 H 5.111122 5.525833 4.543383 6.052922 2.854789 31 H 6.720181 7.210250 6.038386 7.585660 4.285628 32 O 3.889675 4.228899 2.958895 4.729642 2.835150 33 H 3.976652 4.125962 3.023915 4.778056 3.574553 34 O 6.397039 6.710175 5.444843 7.207388 4.870391 35 H 7.164699 7.505630 6.163805 7.907771 5.667725 36 O 5.630702 6.215020 4.562624 6.103188 4.425706 21 22 23 24 25 21 C 0.000000 22 C 1.532693 0.000000 23 O 2.458350 1.422044 0.000000 24 H 2.627464 1.954349 0.970261 0.000000 25 H 2.200965 1.100617 2.086083 2.372633 0.000000 26 H 1.096382 2.176007 3.381134 3.531746 2.426877 27 H 1.092445 2.212483 2.664419 2.439590 2.752247 28 H 2.182547 2.886789 2.990888 3.322381 3.940350 29 H 3.281096 2.173384 2.398306 3.360123 2.783581 30 H 3.022289 2.793448 4.132140 4.742792 2.763387 31 H 3.833058 2.827751 3.824682 4.531933 2.521913 32 O 5.183387 5.216988 6.460685 7.159775 5.318777 33 H 6.042132 6.135653 7.407224 8.083870 6.174355 34 O 6.088540 5.502380 6.611679 7.345613 5.243551 35 H 6.906385 6.191247 7.192217 7.960164 5.919554 36 O 6.793528 6.359366 7.270539 8.151917 6.538472 26 27 28 29 30 26 H 0.000000 27 H 1.772320 0.000000 28 H 3.046154 2.409934 0.000000 29 H 3.860922 4.115722 3.461688 0.000000 30 H 2.577456 4.064127 4.340714 3.069570 0.000000 31 H 3.738816 4.788824 5.073047 2.490744 1.783947 32 O 4.638096 6.225587 5.912661 4.831961 2.561455 33 H 5.408250 7.055896 6.801714 5.790782 3.416761 34 O 5.655161 7.131482 7.143225 4.834322 3.101574 35 H 6.543352 7.949939 7.874273 5.293563 3.979418 36 O 6.582573 7.883987 7.065684 5.040051 4.217254 31 32 33 34 35 31 H 0.000000 32 O 3.656418 0.000000 33 H 4.468531 0.971638 0.000000 34 O 2.875967 2.510725 2.773813 0.000000 35 H 3.446996 3.314691 3.474149 0.972052 0.000000 36 O 4.290657 2.656010 2.889802 2.605554 2.619620 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.341827 -1.221047 -0.082090 2 8 0 2.674394 0.152284 -0.550948 3 6 0 2.136346 1.103755 0.387955 4 6 0 1.218293 2.045380 -0.380525 5 8 0 0.158470 1.306328 -1.008010 6 6 0 -1.096838 1.646104 -0.452240 7 7 0 -1.884350 0.410181 -0.253694 8 6 0 -1.312358 -0.848608 -0.282878 9 6 0 -2.017259 -1.991322 -0.102899 10 6 0 -3.457144 -1.900206 0.127403 11 8 0 -4.215894 -2.842116 0.306505 12 7 0 -3.950114 -0.579657 0.132513 13 6 0 -3.246152 0.597381 -0.033010 14 8 0 -3.761532 1.706815 0.018961 15 1 0 -4.945223 -0.472608 0.294470 16 6 0 -1.394334 -3.357674 -0.142145 17 1 0 -1.610987 -3.910084 0.779484 18 1 0 -0.309880 -3.288877 -0.267926 19 1 0 -1.804495 -3.953957 -0.965695 20 1 0 -0.248067 -0.850127 -0.478421 21 6 0 -0.797061 2.405512 0.848770 22 6 0 0.538967 3.084709 0.528036 23 8 0 0.378783 4.261228 -0.254495 24 1 0 -0.168317 4.885009 0.248481 25 1 0 1.131302 3.291600 1.432300 26 1 0 -0.680548 1.695504 1.676034 27 1 0 -1.595542 3.103842 1.109920 28 1 0 -1.663969 2.268364 -1.149522 29 1 0 1.786333 2.548220 -1.168978 30 1 0 1.587824 0.578203 1.176632 31 1 0 2.963381 1.662998 0.839690 32 8 0 2.103007 -1.888677 0.718218 33 1 0 2.337403 -2.754255 1.092270 34 8 0 4.345334 -0.841165 1.140622 35 1 0 5.265510 -0.902531 0.833383 36 8 0 3.971734 -1.993380 -1.166267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3551698 0.2002410 0.1356107 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2008.3448245840 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.02D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000036 -0.000024 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1442.84078782 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000019530 -0.000102891 0.000029097 2 8 -0.000026175 0.000073978 -0.000051383 3 6 -0.000011040 -0.000028459 0.000015154 4 6 -0.000038111 -0.000012448 0.000040169 5 8 0.000007166 -0.000002273 -0.000137893 6 6 0.000066781 -0.000162223 0.000013260 7 7 -0.000138088 0.000080375 0.000104310 8 6 0.000098801 0.000008359 -0.000072200 9 6 -0.000028598 0.000014873 0.000022022 10 6 0.000010920 -0.000000277 0.000043696 11 8 0.000004931 0.000002289 -0.000009272 12 7 -0.000093806 -0.000027468 -0.000022648 13 6 0.000036526 0.000016298 0.000012567 14 8 0.000000815 -0.000001532 -0.000029391 15 1 0.000018872 0.000010987 -0.000000534 16 6 -0.000001826 -0.000006321 0.000009497 17 1 0.000012903 0.000012207 -0.000027295 18 1 -0.000014604 0.000002141 0.000009957 19 1 0.000028272 -0.000018406 0.000007615 20 1 -0.000004675 -0.000001698 0.000016396 21 6 -0.000014052 0.000023741 -0.000036608 22 6 0.000022654 0.000011334 0.000008279 23 8 -0.000023866 -0.000002623 0.000016343 24 1 0.000006782 0.000014940 -0.000009817 25 1 0.000003066 -0.000005546 -0.000005560 26 1 -0.000002470 0.000002496 -0.000006896 27 1 -0.000006560 -0.000000294 0.000004748 28 1 0.000039929 0.000011539 0.000018093 29 1 0.000017589 0.000009308 0.000019922 30 1 0.000001782 -0.000001112 -0.000001219 31 1 -0.000007137 0.000011631 0.000014749 32 8 0.000022708 0.000043818 -0.000029940 33 1 0.000002559 -0.000007521 0.000035672 34 8 0.000045302 -0.000026028 -0.000013851 35 1 -0.000046904 0.000011077 -0.000008973 36 8 -0.000009976 0.000045729 0.000021934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162223 RMS 0.000039258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109198 RMS 0.000019974 Search for a local minimum. Step number 31 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 24 25 26 28 29 30 31 DE= -3.86D-06 DEPred=-2.66D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 3.5630D-01 6.8409D-02 Trust test= 1.45D+00 RLast= 2.28D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 0 -1 1 1 -1 -1 0 0 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00246 0.00282 0.00374 0.00510 Eigenvalues --- 0.00605 0.00849 0.00978 0.01322 0.01372 Eigenvalues --- 0.01452 0.01501 0.01579 0.01757 0.02131 Eigenvalues --- 0.02423 0.02849 0.03121 0.03646 0.04138 Eigenvalues --- 0.04399 0.05237 0.05285 0.05374 0.05550 Eigenvalues --- 0.05833 0.05916 0.06153 0.06815 0.06891 Eigenvalues --- 0.07214 0.07368 0.07375 0.07661 0.08154 Eigenvalues --- 0.09136 0.11250 0.11668 0.12291 0.13200 Eigenvalues --- 0.13672 0.14469 0.15267 0.15663 0.15897 Eigenvalues --- 0.16001 0.16020 0.16026 0.16094 0.16248 Eigenvalues --- 0.16911 0.17211 0.18417 0.19299 0.21004 Eigenvalues --- 0.22132 0.23043 0.23072 0.24082 0.24962 Eigenvalues --- 0.25047 0.25057 0.25430 0.26819 0.29323 Eigenvalues --- 0.29740 0.30234 0.31207 0.32715 0.32933 Eigenvalues --- 0.33706 0.34081 0.34126 0.34163 0.34241 Eigenvalues --- 0.34258 0.34279 0.34331 0.34363 0.34464 Eigenvalues --- 0.34614 0.35940 0.36649 0.38758 0.40886 Eigenvalues --- 0.41671 0.42598 0.42927 0.44104 0.44958 Eigenvalues --- 0.45234 0.47542 0.47816 0.48695 0.50998 Eigenvalues --- 0.51961 0.52449 0.53006 0.56648 0.76659 Eigenvalues --- 0.89918 0.91840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 RFO step: Lambda=-6.31731524D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.64034 -1.48654 0.00712 -0.16092 Iteration 1 RMS(Cart)= 0.00823894 RMS(Int)= 0.00001474 Iteration 2 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01844 -0.00003 -0.00071 0.00039 -0.00032 3.01812 R2 3.05931 -0.00002 0.00011 -0.00023 -0.00012 3.05919 R3 3.07414 -0.00000 -0.00012 -0.00009 -0.00021 3.07393 R4 2.78292 0.00000 0.00011 -0.00002 0.00010 2.78301 R5 2.72300 0.00000 0.00010 -0.00006 0.00004 2.72303 R6 2.87837 -0.00001 0.00022 -0.00019 0.00004 2.87841 R7 2.06931 0.00000 -0.00007 0.00002 -0.00005 2.06925 R8 2.07078 0.00001 -0.00001 0.00001 0.00001 2.07079 R9 2.71435 0.00000 -0.00050 0.00034 -0.00016 2.71418 R10 2.90746 -0.00001 0.00042 -0.00011 0.00031 2.90777 R11 2.06765 0.00000 0.00003 0.00001 0.00003 2.06769 R12 2.67256 0.00007 0.00043 0.00022 0.00065 2.67321 R13 2.79469 -0.00011 -0.00088 -0.00041 -0.00129 2.79340 R14 2.90255 0.00000 -0.00024 -0.00011 -0.00036 2.90220 R15 2.06582 -0.00000 -0.00013 0.00008 -0.00005 2.06577 R16 2.61341 0.00001 -0.00022 0.00024 0.00003 2.61344 R17 2.63090 -0.00001 0.00042 -0.00019 0.00023 2.63112 R18 2.55991 -0.00001 -0.00003 -0.00004 -0.00008 2.55984 R19 2.04489 -0.00001 -0.00001 -0.00002 -0.00003 2.04486 R20 2.76095 0.00000 -0.00014 0.00013 -0.00001 2.76093 R21 2.83868 -0.00001 -0.00010 0.00002 -0.00008 2.83860 R22 2.31055 0.00000 -0.00002 0.00004 0.00002 2.31057 R23 2.66371 -0.00004 0.00013 -0.00034 -0.00021 2.66350 R24 2.61054 0.00000 -0.00018 0.00017 -0.00001 2.61053 R25 1.91594 -0.00000 -0.00004 0.00003 -0.00002 1.91592 R26 2.31379 -0.00003 -0.00009 0.00001 -0.00009 2.31370 R27 2.07138 0.00002 0.00018 -0.00001 0.00018 2.07156 R28 2.06715 0.00000 0.00005 -0.00003 0.00002 2.06717 R29 2.07183 -0.00001 -0.00015 0.00001 -0.00013 2.07170 R30 2.89637 0.00001 0.00022 -0.00017 0.00006 2.89643 R31 2.07186 0.00000 0.00006 -0.00002 0.00004 2.07190 R32 2.06442 0.00000 0.00002 0.00003 0.00005 2.06447 R33 2.68727 0.00001 -0.00015 0.00022 0.00007 2.68734 R34 2.07986 0.00000 0.00000 -0.00002 -0.00002 2.07984 R35 1.83353 -0.00000 -0.00000 0.00001 0.00001 1.83354 R36 1.83613 -0.00003 0.00008 -0.00010 -0.00002 1.83611 R37 1.83691 0.00003 0.00023 -0.00005 0.00018 1.83709 A1 1.75171 -0.00001 -0.00246 0.00151 -0.00095 1.75077 A2 1.85210 0.00006 0.00165 -0.00047 0.00118 1.85329 A3 1.99714 -0.00005 0.00022 -0.00014 0.00008 1.99722 A4 1.76887 -0.00003 -0.00018 0.00032 0.00014 1.76901 A5 2.06573 0.00007 0.00151 -0.00051 0.00100 2.06673 A6 1.99540 -0.00003 -0.00083 -0.00051 -0.00134 1.99406 A7 2.13234 0.00002 -0.00021 0.00024 0.00004 2.13237 A8 1.88023 0.00001 0.00024 0.00014 0.00038 1.88061 A9 1.91710 -0.00000 -0.00036 0.00057 0.00021 1.91732 A10 1.90052 0.00000 -0.00007 -0.00021 -0.00028 1.90024 A11 1.93709 -0.00002 -0.00015 -0.00026 -0.00041 1.93668 A12 1.92557 0.00000 0.00034 -0.00034 -0.00001 1.92557 A13 1.90296 0.00001 -0.00001 0.00011 0.00010 1.90306 A14 1.92521 -0.00001 -0.00059 -0.00002 -0.00061 1.92460 A15 1.96687 -0.00001 -0.00096 0.00031 -0.00065 1.96622 A16 1.91215 0.00001 0.00086 -0.00046 0.00040 1.91255 A17 1.85434 0.00001 0.00041 0.00024 0.00064 1.85499 A18 1.88044 0.00001 0.00069 0.00007 0.00077 1.88121 A19 1.92230 -0.00001 -0.00036 -0.00013 -0.00049 1.92181 A20 1.93867 -0.00001 -0.00013 -0.00038 -0.00054 1.93813 A21 1.90142 -0.00002 -0.00065 0.00014 -0.00050 1.90092 A22 1.85294 -0.00002 -0.00055 -0.00023 -0.00078 1.85215 A23 1.92472 0.00002 0.00073 -0.00006 0.00067 1.92538 A24 1.98603 0.00006 0.00058 0.00045 0.00103 1.98706 A25 1.85989 -0.00002 -0.00011 0.00026 0.00014 1.86003 A26 1.93917 -0.00002 0.00002 -0.00055 -0.00053 1.93863 A27 2.13839 0.00001 -0.00088 0.00055 -0.00032 2.13806 A28 2.01505 -0.00000 0.00085 -0.00052 0.00032 2.01537 A29 2.12975 -0.00000 0.00003 -0.00003 -0.00001 2.12974 A30 2.15291 -0.00001 0.00011 -0.00020 -0.00009 2.15282 A31 1.99531 -0.00001 0.00025 -0.00022 0.00003 1.99534 A32 2.13485 0.00002 -0.00038 0.00043 0.00004 2.13489 A33 2.07278 0.00001 -0.00002 0.00013 0.00011 2.07289 A34 2.15080 0.00001 -0.00025 0.00020 -0.00005 2.15075 A35 2.05955 -0.00002 0.00027 -0.00032 -0.00005 2.05950 A36 2.19768 -0.00001 0.00012 -0.00024 -0.00012 2.19756 A37 1.98632 -0.00000 -0.00008 0.00005 -0.00003 1.98628 A38 2.09919 0.00001 -0.00004 0.00019 0.00015 2.09934 A39 2.23900 0.00000 0.00027 -0.00016 0.00010 2.23909 A40 2.02946 0.00001 -0.00031 0.00036 0.00003 2.02949 A41 2.01455 -0.00001 0.00013 -0.00025 -0.00014 2.01442 A42 1.98546 0.00000 -0.00028 0.00018 -0.00010 1.98536 A43 2.14158 -0.00000 0.00024 -0.00010 0.00014 2.14173 A44 2.15610 -0.00000 0.00003 -0.00008 -0.00005 2.15605 A45 1.93314 0.00002 0.00040 0.00013 0.00054 1.93368 A46 1.93575 -0.00001 -0.00026 0.00011 -0.00015 1.93560 A47 1.93819 -0.00002 -0.00022 -0.00013 -0.00035 1.93784 A48 1.90109 -0.00001 -0.00011 -0.00002 -0.00013 1.90096 A49 1.85829 -0.00001 0.00001 -0.00009 -0.00008 1.85820 A50 1.89517 0.00001 0.00019 -0.00002 0.00017 1.89534 A51 1.78439 0.00002 -0.00017 -0.00033 -0.00051 1.78388 A52 1.91737 -0.00000 -0.00005 0.00017 0.00013 1.91750 A53 1.95614 -0.00001 0.00026 -0.00023 0.00003 1.95617 A54 1.93075 -0.00000 -0.00035 0.00044 0.00010 1.93085 A55 1.98655 -0.00001 -0.00009 -0.00014 -0.00023 1.98632 A56 1.88732 0.00001 0.00037 0.00009 0.00045 1.88777 A57 1.78145 -0.00000 -0.00026 0.00029 0.00002 1.78148 A58 1.85841 -0.00000 0.00016 -0.00008 0.00007 1.85848 A59 1.95469 -0.00000 -0.00010 0.00002 -0.00009 1.95460 A60 1.96448 0.00001 0.00019 -0.00022 -0.00002 1.96446 A61 1.96113 0.00000 -0.00019 0.00017 -0.00002 1.96112 A62 1.93608 0.00000 0.00018 -0.00015 0.00003 1.93611 A63 1.88615 -0.00001 0.00002 -0.00010 -0.00007 1.88607 A64 1.95313 0.00003 0.00060 0.00038 0.00098 1.95411 A65 1.90884 -0.00007 -0.00088 -0.00065 -0.00153 1.90731 D1 1.02622 -0.00004 -0.00173 0.00024 -0.00149 1.02473 D2 -0.80872 -0.00002 -0.00112 -0.00051 -0.00163 -0.81035 D3 -3.02580 0.00001 -0.00149 0.00062 -0.00087 -3.02668 D4 -3.13191 -0.00003 0.00114 -0.00205 -0.00091 -3.13282 D5 -1.23057 0.00002 0.00215 -0.00204 0.00011 -1.23046 D6 0.96609 0.00000 0.00189 -0.00276 -0.00087 0.96521 D7 -1.86751 0.00001 0.00202 0.00094 0.00296 -1.86455 D8 2.59321 0.00002 0.00427 -0.00068 0.00359 2.59680 D9 0.35062 -0.00003 0.00301 0.00004 0.00305 0.35367 D10 -2.83780 0.00004 0.00826 0.00183 0.01010 -2.82770 D11 -0.72586 0.00003 0.00802 0.00193 0.00996 -0.71590 D12 1.35690 0.00004 0.00776 0.00228 0.01004 1.36695 D13 1.03694 -0.00000 -0.00387 0.00249 -0.00138 1.03556 D14 3.10620 0.00000 -0.00439 0.00298 -0.00140 3.10479 D15 -1.03026 -0.00001 -0.00489 0.00269 -0.00220 -1.03246 D16 -1.06244 0.00000 -0.00350 0.00186 -0.00163 -1.06407 D17 1.00682 0.00001 -0.00402 0.00236 -0.00166 1.00516 D18 -3.12964 -0.00001 -0.00452 0.00207 -0.00245 -3.13210 D19 3.10946 0.00000 -0.00362 0.00212 -0.00149 3.10797 D20 -1.10447 0.00001 -0.00413 0.00262 -0.00152 -1.10599 D21 1.04225 -0.00000 -0.00464 0.00233 -0.00231 1.03994 D22 1.99531 0.00001 0.00268 0.00455 0.00722 2.00253 D23 -0.14154 0.00002 0.00394 0.00403 0.00797 -0.13357 D24 -2.20136 0.00002 0.00380 0.00402 0.00782 -2.19354 D25 -1.64312 0.00000 -0.00088 -0.00247 -0.00336 -1.64647 D26 2.57735 -0.00000 -0.00104 -0.00233 -0.00337 2.57398 D27 0.45824 -0.00000 -0.00131 -0.00209 -0.00340 0.45484 D28 0.46713 -0.00001 -0.00191 -0.00216 -0.00407 0.46306 D29 -1.59559 -0.00002 -0.00207 -0.00201 -0.00409 -1.59968 D30 2.56849 -0.00001 -0.00234 -0.00178 -0.00412 2.56437 D31 2.49903 0.00000 -0.00105 -0.00200 -0.00306 2.49597 D32 0.43631 -0.00000 -0.00121 -0.00186 -0.00307 0.43323 D33 -1.68280 0.00000 -0.00148 -0.00162 -0.00310 -1.68591 D34 -2.39450 -0.00006 -0.00437 -0.00462 -0.00899 -2.40349 D35 -0.24905 -0.00002 -0.00436 -0.00414 -0.00851 -0.25755 D36 1.85321 -0.00004 -0.00427 -0.00498 -0.00925 1.84396 D37 0.27013 0.00003 0.01045 -0.00233 0.00812 0.27825 D38 -2.87251 0.00001 0.00664 -0.00189 0.00474 -2.86776 D39 -1.79336 0.00003 0.01122 -0.00242 0.00881 -1.78456 D40 1.34718 0.00001 0.00741 -0.00198 0.00543 1.35261 D41 2.34657 0.00003 0.01091 -0.00219 0.00872 2.35529 D42 -0.79607 0.00001 0.00710 -0.00175 0.00535 -0.79072 D43 0.53286 0.00001 0.00298 0.00253 0.00551 0.53837 D44 -1.51768 0.00000 0.00349 0.00212 0.00561 -1.51206 D45 2.66693 0.00000 0.00289 0.00204 0.00493 2.67186 D46 2.62400 0.00000 0.00215 0.00281 0.00497 2.62897 D47 0.57347 -0.00000 0.00266 0.00240 0.00506 0.57853 D48 -1.52512 -0.00000 0.00207 0.00232 0.00439 -1.52073 D49 -1.56002 0.00001 0.00243 0.00305 0.00548 -1.55453 D50 2.67264 0.00000 0.00294 0.00264 0.00558 2.67822 D51 0.57405 0.00000 0.00234 0.00256 0.00491 0.57896 D52 3.14132 -0.00001 -0.00193 0.00045 -0.00149 3.13983 D53 -0.01637 -0.00002 -0.00353 0.00104 -0.00248 -0.01885 D54 0.00084 0.00001 0.00213 -0.00002 0.00211 0.00294 D55 3.12634 0.00001 0.00053 0.00058 0.00111 3.12745 D56 3.12931 0.00000 0.00229 -0.00117 0.00113 3.13044 D57 -0.02223 0.00000 0.00214 -0.00104 0.00110 -0.02112 D58 -0.01332 -0.00002 -0.00150 -0.00073 -0.00223 -0.01555 D59 3.11833 -0.00001 -0.00165 -0.00060 -0.00226 3.11607 D60 0.00591 -0.00000 -0.00048 -0.00004 -0.00053 0.00538 D61 3.13593 0.00000 -0.00065 0.00036 -0.00028 3.13565 D62 -3.11833 0.00000 0.00123 -0.00068 0.00055 -3.11778 D63 0.01169 0.00001 0.00106 -0.00027 0.00079 0.01249 D64 -3.13991 0.00001 -0.00174 0.00159 -0.00014 -3.14005 D65 0.00055 0.00000 -0.00146 0.00083 -0.00063 -0.00007 D66 0.01264 0.00000 -0.00158 0.00120 -0.00037 0.01227 D67 -3.13008 -0.00000 -0.00130 0.00044 -0.00086 -3.13094 D68 2.17667 -0.00002 -0.00978 -0.00124 -0.01102 2.16566 D69 0.06354 -0.00003 -0.00974 -0.00138 -0.01112 0.05243 D70 -2.04550 -0.00002 -0.00965 -0.00135 -0.01100 -2.05649 D71 -0.97641 -0.00002 -0.00994 -0.00083 -0.01077 -0.98718 D72 -3.08953 -0.00002 -0.00990 -0.00097 -0.01087 -3.10041 D73 1.08461 -0.00002 -0.00981 -0.00094 -0.01075 1.07386 D74 -0.01539 -0.00001 0.00214 -0.00180 0.00033 -0.01505 D75 -3.13583 0.00001 -0.00077 0.00152 0.00075 -3.13508 D76 3.12515 -0.00002 0.00240 -0.00252 -0.00012 3.12503 D77 0.00470 0.00001 -0.00051 0.00080 0.00029 0.00500 D78 0.02154 0.00002 -0.00069 0.00175 0.00106 0.02260 D79 -3.11001 0.00002 -0.00054 0.00162 0.00108 -3.10893 D80 -3.14105 -0.00000 0.00218 -0.00154 0.00064 -3.14041 D81 0.01058 -0.00001 0.00234 -0.00167 0.00067 0.01125 D82 -0.59333 -0.00001 -0.00058 -0.00020 -0.00077 -0.59410 D83 1.39217 -0.00001 -0.00046 -0.00023 -0.00068 1.39149 D84 -2.69018 -0.00000 -0.00021 -0.00047 -0.00068 -2.69086 D85 1.44761 -0.00000 -0.00088 0.00002 -0.00086 1.44675 D86 -2.85007 -0.00000 -0.00076 -0.00001 -0.00077 -2.85084 D87 -0.64925 0.00000 -0.00051 -0.00025 -0.00076 -0.65001 D88 -2.70653 0.00000 -0.00073 0.00037 -0.00036 -2.70688 D89 -0.72102 -0.00000 -0.00061 0.00034 -0.00027 -0.72129 D90 1.47980 0.00000 -0.00036 0.00009 -0.00026 1.47954 D91 2.99163 0.00001 0.00583 -0.00088 0.00495 2.99658 D92 1.05364 0.00001 0.00596 -0.00107 0.00489 1.05853 D93 -1.16063 0.00001 0.00591 -0.00100 0.00491 -1.15572 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.032543 0.001800 NO RMS Displacement 0.008246 0.001200 NO Predicted change in Energy=-3.145978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.210232 0.060604 -0.042080 2 8 0 0.190192 0.272893 1.540741 3 6 0 1.397985 0.305318 2.325961 4 6 0 1.012627 0.069707 3.780638 5 8 0 0.355007 -1.199340 3.921947 6 6 0 1.125999 -2.086150 4.709495 7 7 0 1.096473 -3.427397 4.088798 8 6 0 0.688035 -3.633412 2.783673 9 6 0 0.656112 -4.854108 2.197289 10 6 0 1.065972 -6.019674 2.977070 11 8 0 1.089445 -7.175911 2.580135 12 7 0 1.458935 -5.712650 4.295363 13 6 0 1.513912 -4.474652 4.905857 14 8 0 1.902623 -4.303478 6.054182 15 1 0 1.756590 -6.494130 4.868603 16 6 0 0.204956 -5.075775 0.781772 17 1 0 0.981760 -5.586985 0.201307 18 1 0 -0.034028 -4.125736 0.295019 19 1 0 -0.682237 -5.718891 0.747763 20 1 0 0.376753 -2.735055 2.266972 21 6 0 2.530809 -1.471165 4.792656 22 6 0 2.232263 0.030346 4.717983 23 8 0 1.801009 0.563368 5.963865 24 1 0 2.511306 0.428344 6.610908 25 1 0 3.079660 0.606317 4.316100 26 1 0 3.128511 -1.789527 3.930392 27 1 0 3.057401 -1.771425 5.701523 28 1 0 0.684123 -2.192874 5.703653 29 1 0 0.313578 0.846362 4.105218 30 1 0 2.090967 -0.466165 1.974365 31 1 0 1.869079 1.288041 2.211341 32 8 0 0.958878 -1.371868 -0.132870 33 1 0 1.069587 -1.666407 -1.052134 34 8 0 1.357706 1.058857 -0.618960 35 1 0 0.933881 1.807057 -1.072430 36 8 0 -1.102559 0.207742 -0.693077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597119 0.000000 3 C 2.660500 1.440967 0.000000 4 C 3.906033 2.394749 1.523187 0.000000 5 O 4.161962 2.804421 2.428779 1.436285 0.000000 6 C 5.293831 4.059781 3.387378 2.350181 1.414600 7 N 5.478660 4.583239 4.139041 3.511656 2.354113 8 C 4.675353 4.129400 4.028291 3.848687 2.707634 9 C 5.419222 5.189824 5.214078 5.184405 4.052460 10 C 6.842319 6.513557 6.367079 6.142404 4.963253 11 O 7.747011 7.574542 7.491902 7.344801 6.169219 12 N 7.328242 6.710020 6.332314 5.822352 4.661337 13 C 6.837412 5.967866 5.432993 4.708355 3.610929 14 O 7.685949 6.651822 5.949394 5.008577 4.071512 15 H 8.334900 7.702004 7.268158 6.694857 5.558362 16 C 5.202033 5.402269 5.723985 6.010119 4.990988 17 H 5.705239 6.062906 6.277470 6.694082 5.786830 18 H 4.206987 4.577121 5.080318 5.553987 4.676510 19 H 5.901094 6.106671 6.565755 6.751206 5.619401 20 H 3.629760 3.099995 3.207844 3.249956 2.257839 21 C 5.577281 4.369803 3.244036 2.388167 2.359266 22 C 5.171820 3.784673 2.548215 1.538725 2.381153 23 O 6.233355 4.716262 3.669246 2.373125 3.060636 24 H 7.049285 5.578380 4.428926 3.222589 3.811757 25 H 5.246442 4.020301 2.622840 2.201657 3.292338 26 H 5.264966 4.312508 3.155519 2.820664 2.835615 27 H 6.667209 5.450893 4.296620 3.355692 3.285895 28 H 6.190007 4.863519 4.261381 2.987503 2.066375 29 H 4.222342 2.630709 2.152771 1.094173 2.054313 30 H 2.807258 2.084989 1.095002 2.170853 2.710014 31 H 3.055532 2.073377 1.095816 2.163456 3.377225 32 O 1.618854 2.469228 3.008590 4.170920 4.103165 33 H 2.177445 3.355179 3.925185 5.135468 5.046807 34 O 1.626651 2.577816 3.040066 4.522605 5.169593 35 H 2.152995 3.120160 3.744286 5.155275 5.858099 36 O 1.472708 2.581742 3.921330 4.950474 5.040121 6 7 8 9 10 6 C 0.000000 7 N 1.478202 0.000000 8 C 2.508909 1.382973 0.000000 9 C 3.767435 2.409819 1.354608 0.000000 10 C 4.298548 2.820775 2.423734 1.461023 0.000000 11 O 5.517353 4.040727 3.570975 2.392722 1.222699 12 N 3.665222 2.323022 2.683789 2.404898 1.409461 13 C 2.427751 1.392331 2.427638 2.866383 2.511566 14 O 2.707004 2.297854 3.552527 4.090552 3.621317 15 H 4.455698 3.232445 3.697628 3.322145 2.068807 16 C 5.021274 3.801101 2.514236 1.502120 2.540005 17 H 5.709677 4.448546 3.251359 2.151069 2.810546 18 H 4.999318 4.019760 2.637642 2.150686 3.462715 19 H 5.671142 4.424621 3.220528 2.154102 2.848950 20 H 2.635976 2.077591 1.082091 2.138523 3.430449 21 C 1.535777 2.525782 3.479532 4.657759 5.111852 22 C 2.388189 3.693491 4.421461 5.718045 6.402636 23 O 3.008160 4.465249 5.381942 6.696785 7.266200 24 H 3.443417 4.819702 5.871108 7.129241 7.541267 25 H 3.349765 4.500616 5.103284 6.338705 7.053488 26 H 2.169110 2.614744 3.266619 4.302099 4.801773 27 H 2.193965 3.031232 4.194609 5.248693 5.425500 28 H 1.093158 2.074087 3.255987 4.401993 4.714283 29 H 3.102387 4.344906 4.685624 6.021036 6.998661 30 H 3.322116 3.772100 3.557338 4.621963 5.735634 31 H 4.263579 5.133919 5.093440 6.260789 7.391483 32 O 4.897614 4.697510 3.700562 4.200869 5.593326 33 H 5.777174 5.434242 4.327598 4.570683 5.931730 34 O 6.191703 6.508279 5.834703 6.586854 7.944944 35 H 6.973136 7.352837 6.672981 7.425586 8.813263 36 O 6.278232 6.396585 5.481649 6.088469 7.546735 11 12 13 14 15 11 O 0.000000 12 N 2.284658 0.000000 13 C 3.589702 1.381436 0.000000 14 O 4.580517 2.296970 1.224356 0.000000 15 H 2.479314 1.013861 2.034348 2.495171 0.000000 16 C 2.902930 3.784626 4.368386 5.592569 4.595812 17 H 2.862709 4.123686 4.863462 6.062304 4.817357 18 H 3.973351 4.555216 4.876237 6.078665 5.452823 19 H 2.935873 4.143685 4.864253 6.069843 4.850794 20 H 4.508570 3.761856 3.359024 4.373922 4.775257 21 C 6.286247 4.402999 3.172983 3.163552 5.082849 22 C 7.603063 5.810219 4.565778 4.547100 6.543526 23 O 8.476579 6.503023 5.155914 4.868744 7.142118 24 H 8.723160 6.646882 5.285959 4.803184 7.178152 25 H 8.218127 6.523536 5.349357 5.339703 7.243764 26 H 5.915582 4.279203 3.281517 3.511870 4.989558 27 H 6.544034 4.479468 3.212924 2.805205 4.968884 28 H 5.895024 3.869423 2.555687 2.462166 4.510908 29 H 8.202726 6.660978 5.513167 5.731001 7.519831 30 H 6.811072 5.771664 4.999461 5.604048 6.695132 31 H 8.507780 7.315808 6.371436 6.784810 8.224104 32 O 6.408148 6.221068 5.943408 6.911194 7.203377 33 H 6.599122 6.717098 6.601615 7.625472 7.670333 34 O 8.838415 8.367444 7.820980 8.578018 9.344521 35 H 9.698410 9.253911 8.691158 9.437463 10.241212 36 O 8.368819 8.154558 7.753631 8.654925 9.166357 16 17 18 19 20 16 C 0.000000 17 H 1.096220 0.000000 18 H 1.093900 1.782093 0.000000 19 H 1.096296 1.756388 1.778566 0.000000 20 H 2.777464 3.573025 2.447720 3.511800 0.000000 21 C 5.872818 6.357673 5.818408 6.687900 3.551964 22 C 6.758417 7.315635 6.478557 7.570382 4.134950 23 O 7.823133 8.467885 7.582273 8.534695 5.155106 24 H 8.342266 8.922257 8.191997 9.075444 5.782144 25 H 7.282965 7.725911 6.946688 8.178824 4.761239 26 H 5.409289 5.738928 5.354947 6.331732 3.351590 27 H 6.577167 7.008506 6.658078 7.355755 4.462129 28 H 5.724127 6.471815 5.788352 6.233826 3.492738 29 H 6.791819 7.554796 6.273771 7.440881 4.026125 30 H 5.121311 5.531444 4.552831 6.065175 2.858672 31 H 6.731355 7.217586 6.050048 7.599235 4.291320 32 O 3.888946 4.228405 2.958503 4.729206 2.820706 33 H 3.966685 4.117008 3.013484 4.767719 3.555065 34 O 6.397234 6.706816 5.445391 7.208826 4.866686 35 H 7.165388 7.503103 6.164803 7.909794 5.665048 36 O 5.639178 6.222794 4.571337 6.113728 4.428352 21 22 23 24 25 21 C 0.000000 22 C 1.532724 0.000000 23 O 2.458387 1.422081 0.000000 24 H 2.629554 1.954337 0.970267 0.000000 25 H 2.200972 1.100606 2.086126 2.370831 0.000000 26 H 1.096404 2.176120 3.381330 3.533420 2.427185 27 H 1.092472 2.212370 2.664321 2.442168 2.752008 28 H 2.181978 2.882879 2.985300 3.321520 3.936924 29 H 3.280186 2.173182 2.397312 3.359052 2.784476 30 H 3.024277 2.791761 4.130391 4.740713 2.758887 31 H 3.835922 2.827889 3.822463 4.528546 2.521957 32 O 5.171231 5.207541 6.451705 7.150477 5.310769 33 H 6.027840 6.125768 7.398048 8.073955 6.166329 34 O 6.087920 5.505056 6.616314 7.348423 5.246402 35 H 6.906240 6.194464 7.197786 7.963843 5.923040 36 O 6.790682 6.358622 7.271317 8.152109 6.537712 26 27 28 29 30 26 H 0.000000 27 H 1.772650 0.000000 28 H 3.046666 2.410409 0.000000 29 H 3.860353 4.114555 3.453876 0.000000 30 H 2.579502 4.065637 4.343769 3.069588 0.000000 31 H 3.743359 4.791014 5.071207 2.490268 1.783993 32 O 4.625132 6.213178 5.900385 4.826835 2.557803 33 H 5.392578 7.040903 6.787224 5.786522 3.412256 34 O 5.652048 7.130775 7.141632 4.842851 3.096561 35 H 6.540646 7.949925 7.872556 5.302429 3.973581 36 O 6.577804 7.881198 7.062107 5.043502 4.215211 31 32 33 34 35 31 H 0.000000 32 O 3.660451 0.000000 33 H 4.474173 0.971626 0.000000 34 O 2.885243 2.510731 2.774476 0.000000 35 H 3.453567 3.314960 3.476173 0.972145 0.000000 36 O 4.293404 2.656788 2.891293 2.604380 2.617022 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.342121 -1.222989 -0.085604 2 8 0 2.681646 0.153853 -0.553439 3 6 0 2.145468 1.105945 0.385933 4 6 0 1.221724 2.044182 -0.379906 5 8 0 0.162147 1.300735 -1.002398 6 6 0 -1.093181 1.644296 -0.448132 7 7 0 -1.884496 0.411081 -0.252988 8 6 0 -1.314425 -0.848759 -0.273913 9 6 0 -2.022596 -1.989597 -0.095177 10 6 0 -3.463823 -1.895317 0.125199 11 8 0 -4.225300 -2.835483 0.301931 12 7 0 -3.954319 -0.573957 0.123787 13 6 0 -3.247240 0.601422 -0.040186 14 8 0 -3.760834 1.711856 0.006768 15 1 0 -4.950174 -0.464608 0.279445 16 6 0 -1.401832 -3.357105 -0.125781 17 1 0 -1.616132 -3.902549 0.800645 18 1 0 -0.317688 -3.290753 -0.255576 19 1 0 -1.815629 -3.958789 -0.943469 20 1 0 -0.248955 -0.852790 -0.462804 21 6 0 -0.791741 2.401225 0.853714 22 6 0 0.543100 3.081980 0.531203 23 8 0 0.380345 4.259319 -0.249629 24 1 0 -0.162609 4.883717 0.257071 25 1 0 1.136990 3.288290 1.434566 26 1 0 -0.672945 1.689722 1.679397 27 1 0 -1.590110 3.098744 1.117476 28 1 0 -1.657349 2.269771 -1.144903 29 1 0 1.785136 2.548871 -1.170520 30 1 0 1.601481 0.580910 1.178048 31 1 0 2.973360 1.667827 0.832807 32 8 0 2.098592 -1.884520 0.712330 33 1 0 2.326596 -2.752130 1.085593 34 8 0 4.346745 -0.851100 1.138497 35 1 0 5.266337 -0.914685 0.829670 36 8 0 3.970265 -1.996689 -1.169897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556214 0.1999676 0.1355207 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2008.2422712890 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000005 -0.000004 0.000633 Ang= 0.07 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84079213 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000131315 -0.000094517 -0.000044535 2 8 -0.000006094 0.000207142 0.000030407 3 6 -0.000063965 -0.000031695 0.000020444 4 6 0.000015327 0.000014290 -0.000009177 5 8 0.000028630 -0.000040136 -0.000058079 6 6 0.000011028 0.000012079 -0.000003242 7 7 -0.000056511 -0.000038809 0.000064235 8 6 0.000041527 -0.000013325 -0.000040374 9 6 -0.000034834 0.000009326 0.000002688 10 6 0.000070299 0.000005018 -0.000033388 11 8 -0.000011199 0.000007978 0.000010743 12 7 -0.000102181 -0.000047303 0.000030486 13 6 0.000024844 0.000049272 0.000003660 14 8 -0.000000781 0.000003118 -0.000028497 15 1 0.000025113 0.000001192 0.000001120 16 6 -0.000006179 -0.000012514 -0.000008540 17 1 0.000001543 0.000012503 -0.000009428 18 1 -0.000003618 -0.000005851 -0.000000401 19 1 0.000012032 -0.000011426 0.000004199 20 1 -0.000003948 -0.000002119 0.000003768 21 6 0.000007227 0.000019197 0.000014191 22 6 0.000002685 -0.000007244 0.000027311 23 8 0.000010066 0.000009589 -0.000006696 24 1 -0.000008945 -0.000003283 0.000005113 25 1 -0.000000455 0.000004458 -0.000002515 26 1 -0.000008687 -0.000001954 -0.000006267 27 1 0.000007276 -0.000006260 0.000000883 28 1 0.000020722 0.000012489 0.000021724 29 1 -0.000000616 0.000009946 0.000003428 30 1 0.000004986 -0.000002381 0.000002291 31 1 -0.000003061 0.000006634 0.000019833 32 8 0.000043190 -0.000066925 -0.000143747 33 1 -0.000004600 0.000045013 0.000013827 34 8 0.000073155 0.000051196 0.000045237 35 1 0.000053027 -0.000017835 -0.000020296 36 8 -0.000005689 -0.000076864 0.000089597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207142 RMS 0.000041238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260897 RMS 0.000035655 Search for a local minimum. Step number 32 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 24 25 26 28 29 30 31 32 DE= -4.31D-06 DEPred=-3.15D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 3.5630D-01 1.4334D-01 Trust test= 1.37D+00 RLast= 4.78D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 0 0 -1 1 1 -1 -1 0 0 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00154 0.00278 0.00359 0.00500 Eigenvalues --- 0.00583 0.00838 0.00963 0.01329 0.01366 Eigenvalues --- 0.01458 0.01506 0.01579 0.01757 0.02132 Eigenvalues --- 0.02424 0.02842 0.03124 0.03636 0.04143 Eigenvalues --- 0.04401 0.05241 0.05286 0.05375 0.05550 Eigenvalues --- 0.05835 0.05908 0.06154 0.06810 0.06905 Eigenvalues --- 0.07216 0.07367 0.07395 0.07663 0.08153 Eigenvalues --- 0.09145 0.11258 0.11658 0.12308 0.13245 Eigenvalues --- 0.13664 0.14550 0.15313 0.15693 0.15947 Eigenvalues --- 0.16004 0.16020 0.16043 0.16127 0.16283 Eigenvalues --- 0.16950 0.17181 0.18641 0.19785 0.21004 Eigenvalues --- 0.22241 0.23051 0.23126 0.24087 0.24978 Eigenvalues --- 0.25046 0.25085 0.25433 0.26840 0.29321 Eigenvalues --- 0.29878 0.30423 0.31723 0.32797 0.32938 Eigenvalues --- 0.34055 0.34093 0.34161 0.34228 0.34242 Eigenvalues --- 0.34274 0.34330 0.34360 0.34438 0.34590 Eigenvalues --- 0.35424 0.36490 0.37291 0.38780 0.40991 Eigenvalues --- 0.41934 0.42612 0.42998 0.44114 0.44962 Eigenvalues --- 0.45433 0.47530 0.47872 0.49499 0.51771 Eigenvalues --- 0.51983 0.52983 0.53676 0.57000 0.76703 Eigenvalues --- 0.89906 0.91844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 RFO step: Lambda=-2.45465769D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86324 -1.22237 0.31416 0.01643 0.02854 Iteration 1 RMS(Cart)= 0.00620915 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01812 0.00008 -0.00019 0.00005 -0.00013 3.01799 R2 3.05919 0.00004 -0.00006 0.00008 0.00002 3.05921 R3 3.07393 0.00010 -0.00007 0.00017 0.00010 3.07403 R4 2.78301 -0.00004 0.00005 -0.00005 -0.00000 2.78301 R5 2.72303 -0.00000 0.00002 -0.00004 -0.00002 2.72302 R6 2.87841 -0.00002 -0.00003 -0.00009 -0.00012 2.87829 R7 2.06925 0.00000 -0.00002 -0.00001 -0.00003 2.06923 R8 2.07079 0.00000 -0.00000 0.00001 0.00001 2.07080 R9 2.71418 0.00003 -0.00006 0.00007 0.00001 2.71419 R10 2.90777 0.00001 0.00022 0.00008 0.00030 2.90807 R11 2.06769 0.00001 0.00003 0.00003 0.00006 2.06775 R12 2.67321 0.00002 0.00042 -0.00009 0.00033 2.67354 R13 2.79340 0.00004 -0.00089 0.00019 -0.00070 2.79269 R14 2.90220 0.00001 -0.00028 0.00002 -0.00026 2.90194 R15 2.06577 0.00001 -0.00001 0.00004 0.00003 2.06580 R16 2.61344 0.00005 0.00004 0.00010 0.00014 2.61358 R17 2.63112 -0.00003 0.00012 -0.00008 0.00004 2.63116 R18 2.55984 0.00002 -0.00006 0.00003 -0.00003 2.55981 R19 2.04486 -0.00000 -0.00003 0.00004 0.00001 2.04487 R20 2.76093 0.00001 0.00000 0.00003 0.00003 2.76097 R21 2.83860 0.00002 -0.00004 0.00005 0.00000 2.83860 R22 2.31057 -0.00001 0.00002 -0.00002 0.00000 2.31057 R23 2.66350 0.00000 -0.00018 0.00006 -0.00012 2.66337 R24 2.61053 0.00002 0.00002 0.00006 0.00007 2.61061 R25 1.91592 0.00001 -0.00001 0.00002 0.00001 1.91593 R26 2.31370 -0.00003 -0.00006 -0.00002 -0.00007 2.31362 R27 2.07156 -0.00000 0.00012 -0.00004 0.00008 2.07164 R28 2.06717 -0.00000 0.00000 0.00001 0.00001 2.06718 R29 2.07170 -0.00000 -0.00009 0.00002 -0.00007 2.07163 R30 2.89643 0.00000 0.00001 0.00003 0.00004 2.89647 R31 2.07190 0.00000 0.00002 0.00001 0.00003 2.07193 R32 2.06447 0.00001 0.00004 0.00001 0.00005 2.06452 R33 2.68734 0.00000 0.00005 0.00002 0.00007 2.68742 R34 2.07984 0.00000 -0.00002 0.00001 -0.00001 2.07984 R35 1.83354 -0.00000 0.00001 -0.00001 0.00001 1.83354 R36 1.83611 -0.00003 -0.00003 -0.00001 -0.00004 1.83606 R37 1.83709 -0.00003 0.00013 -0.00016 -0.00003 1.83705 A1 1.75077 0.00026 -0.00036 0.00058 0.00022 1.75099 A2 1.85329 -0.00011 0.00064 -0.00062 0.00002 1.85331 A3 1.99722 -0.00010 0.00003 -0.00003 -0.00000 1.99722 A4 1.76901 -0.00015 0.00013 -0.00026 -0.00013 1.76888 A5 2.06673 -0.00008 0.00056 -0.00047 0.00009 2.06682 A6 1.99406 0.00017 -0.00089 0.00071 -0.00017 1.99389 A7 2.13237 0.00007 0.00008 0.00022 0.00031 2.13268 A8 1.88061 0.00002 0.00029 -0.00009 0.00020 1.88081 A9 1.91732 0.00000 0.00022 0.00007 0.00029 1.91761 A10 1.90024 -0.00001 -0.00023 0.00003 -0.00020 1.90004 A11 1.93668 -0.00001 -0.00032 -0.00009 -0.00041 1.93628 A12 1.92557 -0.00002 -0.00007 0.00003 -0.00004 1.92553 A13 1.90306 0.00001 0.00011 0.00004 0.00015 1.90321 A14 1.92460 0.00001 -0.00042 -0.00021 -0.00063 1.92397 A15 1.96622 0.00002 -0.00035 0.00028 -0.00007 1.96615 A16 1.91255 -0.00002 0.00017 -0.00008 0.00009 1.91264 A17 1.85499 -0.00002 0.00046 -0.00002 0.00043 1.85541 A18 1.88121 0.00001 0.00055 0.00003 0.00059 1.88180 A19 1.92181 -0.00000 -0.00037 -0.00001 -0.00038 1.92143 A20 1.93813 0.00001 -0.00044 0.00003 -0.00043 1.93770 A21 1.90092 0.00001 -0.00030 -0.00009 -0.00039 1.90053 A22 1.85215 -0.00001 -0.00059 0.00001 -0.00059 1.85156 A23 1.92538 0.00001 0.00049 0.00005 0.00053 1.92592 A24 1.98706 0.00003 0.00074 0.00000 0.00075 1.98781 A25 1.86003 -0.00002 0.00013 0.00011 0.00024 1.86027 A26 1.93863 -0.00002 -0.00045 -0.00008 -0.00052 1.93811 A27 2.13806 0.00006 -0.00016 0.00007 -0.00008 2.13798 A28 2.01537 -0.00005 0.00015 -0.00008 0.00007 2.01544 A29 2.12974 -0.00001 -0.00000 0.00000 0.00000 2.12975 A30 2.15282 -0.00000 -0.00009 0.00001 -0.00008 2.15274 A31 1.99534 -0.00000 -0.00002 -0.00001 -0.00003 1.99531 A32 2.13489 0.00000 0.00010 0.00000 0.00010 2.13500 A33 2.07289 -0.00001 0.00010 -0.00005 0.00005 2.07294 A34 2.15075 0.00003 -0.00002 0.00005 0.00004 2.15078 A35 2.05950 -0.00002 -0.00008 -0.00001 -0.00008 2.05942 A36 2.19756 -0.00000 -0.00011 0.00003 -0.00008 2.19748 A37 1.98628 0.00001 -0.00002 0.00004 0.00003 1.98631 A38 2.09934 -0.00001 0.00013 -0.00008 0.00006 2.09940 A39 2.23909 -0.00001 0.00004 -0.00006 -0.00001 2.23908 A40 2.02949 0.00001 0.00006 0.00004 0.00011 2.02960 A41 2.01442 -0.00000 -0.00012 -0.00001 -0.00012 2.01429 A42 1.98536 0.00002 -0.00004 0.00003 -0.00001 1.98535 A43 2.14173 -0.00001 0.00008 -0.00002 0.00006 2.14179 A44 2.15605 -0.00000 -0.00004 -0.00001 -0.00005 2.15600 A45 1.93368 0.00001 0.00038 -0.00005 0.00034 1.93402 A46 1.93560 0.00001 -0.00010 0.00005 -0.00005 1.93556 A47 1.93784 -0.00001 -0.00026 0.00003 -0.00023 1.93761 A48 1.90096 -0.00001 -0.00006 -0.00006 -0.00012 1.90084 A49 1.85820 -0.00000 -0.00008 0.00002 -0.00006 1.85815 A50 1.89534 0.00000 0.00011 0.00001 0.00012 1.89546 A51 1.78388 0.00000 -0.00045 -0.00004 -0.00050 1.78338 A52 1.91750 -0.00000 0.00009 -0.00014 -0.00005 1.91745 A53 1.95617 -0.00000 0.00001 0.00010 0.00011 1.95628 A54 1.93085 0.00001 0.00013 -0.00003 0.00010 1.93095 A55 1.98632 -0.00001 -0.00015 0.00013 -0.00002 1.98630 A56 1.88777 0.00000 0.00034 -0.00002 0.00032 1.88809 A57 1.78148 0.00001 0.00004 0.00007 0.00011 1.78159 A58 1.85848 -0.00000 0.00003 -0.00005 -0.00002 1.85847 A59 1.95460 -0.00001 -0.00004 -0.00004 -0.00007 1.95453 A60 1.96446 -0.00001 -0.00006 0.00001 -0.00005 1.96440 A61 1.96112 0.00000 0.00003 0.00005 0.00008 1.96119 A62 1.93611 0.00000 0.00001 -0.00004 -0.00004 1.93607 A63 1.88607 0.00001 -0.00005 0.00010 0.00005 1.88612 A64 1.95411 -0.00006 0.00061 -0.00048 0.00013 1.95423 A65 1.90731 0.00008 -0.00096 0.00051 -0.00045 1.90686 D1 1.02473 -0.00006 -0.00062 -0.00032 -0.00094 1.02379 D2 -0.81035 0.00003 -0.00080 -0.00008 -0.00088 -0.81123 D3 -3.02668 -0.00003 -0.00017 -0.00051 -0.00067 -3.02735 D4 -3.13282 0.00004 -0.00075 0.00153 0.00078 -3.13204 D5 -1.23046 -0.00003 -0.00015 0.00098 0.00083 -1.22963 D6 0.96521 0.00002 -0.00084 0.00139 0.00056 0.96577 D7 -1.86455 0.00008 0.00189 -0.00271 -0.00081 -1.86536 D8 2.59680 -0.00012 0.00206 -0.00307 -0.00101 2.59579 D9 0.35367 -0.00002 0.00180 -0.00272 -0.00092 0.35275 D10 -2.82770 -0.00000 0.00767 0.00116 0.00883 -2.81887 D11 -0.71590 0.00001 0.00759 0.00104 0.00863 -0.70727 D12 1.36695 0.00002 0.00772 0.00115 0.00887 1.37581 D13 1.03556 0.00001 -0.00041 0.00043 0.00003 1.03559 D14 3.10479 0.00002 -0.00034 0.00044 0.00010 3.10490 D15 -1.03246 0.00001 -0.00094 0.00057 -0.00037 -1.03283 D16 -1.06407 -0.00000 -0.00067 0.00045 -0.00022 -1.06429 D17 1.00516 -0.00000 -0.00060 0.00046 -0.00014 1.00501 D18 -3.13210 -0.00001 -0.00120 0.00059 -0.00061 -3.13271 D19 3.10797 0.00001 -0.00055 0.00043 -0.00011 3.10786 D20 -1.10599 0.00001 -0.00048 0.00045 -0.00004 -1.10603 D21 1.03994 0.00000 -0.00108 0.00057 -0.00051 1.03944 D22 2.00253 0.00004 0.00585 0.00076 0.00660 2.00913 D23 -0.13357 0.00001 0.00623 0.00055 0.00678 -0.12679 D24 -2.19354 0.00002 0.00615 0.00056 0.00671 -2.18683 D25 -1.64647 -0.00002 -0.00270 -0.00028 -0.00299 -1.64946 D26 2.57398 -0.00002 -0.00266 -0.00030 -0.00297 2.57101 D27 0.45484 -0.00001 -0.00267 -0.00020 -0.00287 0.45197 D28 0.46306 -0.00001 -0.00312 -0.00039 -0.00352 0.45954 D29 -1.59968 -0.00000 -0.00309 -0.00041 -0.00350 -1.60317 D30 2.56437 0.00000 -0.00309 -0.00031 -0.00340 2.56097 D31 2.49597 -0.00001 -0.00240 -0.00037 -0.00278 2.49319 D32 0.43323 -0.00000 -0.00237 -0.00039 -0.00276 0.43047 D33 -1.68591 0.00000 -0.00237 -0.00029 -0.00266 -1.68857 D34 -2.40349 -0.00004 -0.00708 -0.00043 -0.00751 -2.41100 D35 -0.25755 -0.00001 -0.00671 -0.00047 -0.00718 -0.26473 D36 1.84396 -0.00003 -0.00733 -0.00054 -0.00787 1.83609 D37 0.27825 0.00001 0.00461 -0.00027 0.00434 0.28259 D38 -2.86776 0.00001 0.00292 -0.00048 0.00244 -2.86532 D39 -1.78456 -0.00000 0.00510 -0.00022 0.00488 -1.77967 D40 1.35261 -0.00001 0.00340 -0.00042 0.00298 1.35560 D41 2.35529 0.00002 0.00510 -0.00020 0.00490 2.36019 D42 -0.79072 0.00001 0.00341 -0.00041 0.00300 -0.78773 D43 0.53837 0.00000 0.00440 0.00020 0.00459 0.54296 D44 -1.51206 -0.00001 0.00444 0.00031 0.00476 -1.50731 D45 2.67186 -0.00000 0.00395 0.00037 0.00432 2.67618 D46 2.62897 0.00003 0.00406 0.00009 0.00415 2.63312 D47 0.57853 0.00002 0.00411 0.00020 0.00431 0.58285 D48 -1.52073 0.00002 0.00361 0.00027 0.00387 -1.51685 D49 -1.55453 0.00001 0.00442 0.00018 0.00460 -1.54993 D50 2.67822 0.00000 0.00447 0.00030 0.00477 2.68299 D51 0.57896 0.00000 0.00397 0.00036 0.00433 0.58329 D52 3.13983 -0.00001 -0.00062 -0.00039 -0.00101 3.13882 D53 -0.01885 -0.00001 -0.00116 -0.00020 -0.00136 -0.02021 D54 0.00294 -0.00000 0.00118 -0.00016 0.00102 0.00396 D55 3.12745 -0.00000 0.00064 0.00003 0.00066 3.12811 D56 3.13044 0.00000 0.00050 -0.00014 0.00036 3.13080 D57 -0.02112 0.00000 0.00048 0.00007 0.00055 -0.02058 D58 -0.01555 -0.00001 -0.00119 -0.00034 -0.00153 -0.01708 D59 3.11607 -0.00001 -0.00120 -0.00014 -0.00134 3.11473 D60 0.00538 -0.00000 -0.00027 -0.00007 -0.00034 0.00505 D61 3.13565 -0.00000 -0.00016 0.00014 -0.00002 3.13563 D62 -3.11778 -0.00000 0.00032 -0.00027 0.00004 -3.11774 D63 0.01249 -0.00000 0.00042 -0.00006 0.00036 0.01285 D64 -3.14005 -0.00000 -0.00003 0.00025 0.00022 -3.13983 D65 -0.00007 0.00002 -0.00046 0.00076 0.00030 0.00022 D66 0.01227 -0.00001 -0.00013 0.00005 -0.00008 0.01219 D67 -3.13094 0.00001 -0.00056 0.00056 -0.00000 -3.13094 D68 2.16566 -0.00001 -0.00740 0.00008 -0.00731 2.15834 D69 0.05243 -0.00001 -0.00751 0.00016 -0.00735 0.04507 D70 -2.05649 -0.00001 -0.00741 0.00009 -0.00732 -2.06382 D71 -0.98718 -0.00001 -0.00729 0.00029 -0.00700 -0.99418 D72 -3.10041 -0.00001 -0.00741 0.00037 -0.00704 -3.10745 D73 1.07386 -0.00001 -0.00731 0.00030 -0.00701 1.06685 D74 -0.01505 -0.00003 0.00038 -0.00142 -0.00104 -0.01609 D75 -3.13508 0.00000 0.00045 0.00034 0.00079 -3.13429 D76 3.12503 -0.00001 -0.00002 -0.00095 -0.00097 3.12406 D77 0.00500 0.00002 0.00005 0.00081 0.00086 0.00586 D78 0.02260 0.00002 0.00042 0.00121 0.00163 0.02423 D79 -3.10893 0.00002 0.00043 0.00101 0.00144 -3.10749 D80 -3.14041 -0.00001 0.00036 -0.00053 -0.00018 -3.14058 D81 0.01125 -0.00001 0.00037 -0.00074 -0.00037 0.01088 D82 -0.59410 -0.00000 -0.00069 0.00012 -0.00057 -0.59467 D83 1.39149 -0.00000 -0.00066 0.00011 -0.00055 1.39094 D84 -2.69086 -0.00001 -0.00068 0.00009 -0.00058 -2.69145 D85 1.44675 -0.00000 -0.00077 -0.00008 -0.00085 1.44591 D86 -2.85084 -0.00000 -0.00074 -0.00009 -0.00083 -2.85167 D87 -0.65001 -0.00000 -0.00076 -0.00010 -0.00086 -0.65087 D88 -2.70688 -0.00000 -0.00033 -0.00004 -0.00037 -2.70725 D89 -0.72129 -0.00000 -0.00030 -0.00005 -0.00035 -0.72164 D90 1.47954 -0.00000 -0.00033 -0.00006 -0.00039 1.47915 D91 2.99658 0.00000 0.00328 -0.00109 0.00219 2.99877 D92 1.05853 -0.00001 0.00325 -0.00115 0.00210 1.06064 D93 -1.15572 -0.00001 0.00326 -0.00119 0.00207 -1.15365 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.021832 0.001800 NO RMS Displacement 0.006213 0.001200 NO Predicted change in Energy=-1.192488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.206653 0.065592 -0.039885 2 8 0 0.188681 0.282574 1.542253 3 6 0 1.396998 0.313244 2.326722 4 6 0 1.013367 0.070637 3.780640 5 8 0 0.357864 -1.200152 3.916060 6 6 0 1.127269 -2.086465 4.706030 7 7 0 1.095477 -3.428565 4.088180 8 6 0 0.691716 -3.635752 2.781706 9 6 0 0.658887 -4.857400 2.197399 10 6 0 1.062872 -6.022652 2.980743 11 8 0 1.085049 -7.179583 2.585757 12 7 0 1.451332 -5.714414 4.300018 13 6 0 1.507927 -4.475387 4.908360 14 8 0 1.893780 -4.303171 6.057452 15 1 0 1.745535 -6.495507 4.875576 16 6 0 0.212833 -5.080475 0.780485 17 1 0 0.993313 -5.588194 0.201809 18 1 0 -0.028775 -4.131258 0.293410 19 1 0 -0.671484 -5.727336 0.743904 20 1 0 0.384627 -2.737482 2.262341 21 6 0 2.532503 -1.472651 4.788108 22 6 0 2.234114 0.029073 4.716699 23 8 0 1.804274 0.559662 5.964151 24 1 0 2.515983 0.424973 6.609715 25 1 0 3.081137 0.605770 4.315082 26 1 0 3.128526 -1.789685 3.924173 27 1 0 3.060342 -1.774709 5.695686 28 1 0 0.685515 -2.190250 5.700571 29 1 0 0.313750 0.845013 4.109519 30 1 0 2.090952 -0.455699 1.971544 31 1 0 1.866411 1.297225 2.216032 32 8 0 0.951643 -1.368991 -0.127537 33 1 0 1.061309 -1.666097 -1.046075 34 8 0 1.356125 1.059256 -0.620849 35 1 0 0.933374 1.806622 -1.076654 36 8 0 -1.106340 0.214418 -0.690089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597049 0.000000 3 C 2.660655 1.440959 0.000000 4 C 3.904769 2.394869 1.523124 0.000000 5 O 4.156257 2.803936 2.428202 1.436289 0.000000 6 C 5.291747 4.062361 3.390054 2.349980 1.414775 7 N 5.480882 4.590923 4.146660 3.513650 2.353620 8 C 4.679381 4.140358 4.037202 3.852096 2.707464 9 C 5.426399 5.202850 5.224662 5.188242 4.052145 10 C 6.850110 6.526050 6.378319 6.145767 4.962697 11 O 7.756167 7.587896 7.503790 7.348372 6.168638 12 N 7.334334 6.720374 6.342674 5.824807 4.660650 13 C 6.840974 5.975724 5.441337 4.709848 3.610328 14 O 7.688303 6.657585 5.956209 5.008912 4.071035 15 H 8.341338 7.712147 7.278546 6.696954 5.557615 16 C 5.211051 5.416934 5.734571 6.014627 4.990969 17 H 5.713366 6.075372 6.285316 6.695581 5.783975 18 H 4.216641 4.592255 5.091246 5.559024 4.675946 19 H 5.911299 6.123419 6.578187 6.758474 5.622947 20 H 3.631685 3.110894 3.214961 3.253625 2.258072 21 C 5.575418 4.371486 3.246107 2.388410 2.358766 22 C 5.170786 3.784860 2.548236 1.538882 2.381666 23 O 6.232571 4.715941 3.668444 2.373268 3.063286 24 H 7.048357 5.578152 4.428164 3.222899 3.815008 25 H 5.245969 4.019868 2.622112 2.201742 3.291928 26 H 5.262428 4.313987 3.157902 2.820513 2.832699 27 H 6.665359 5.452509 4.298392 3.356010 3.286422 28 H 6.186353 4.863466 4.261050 2.984163 2.066913 29 H 4.223330 2.631128 2.152805 1.094205 2.054768 30 H 2.805026 2.085179 1.094987 2.170494 2.709049 31 H 3.059555 2.073227 1.095819 2.163377 3.376789 32 O 1.618864 2.469408 3.008595 4.165355 4.090447 33 H 2.177521 3.355330 3.925078 5.129885 5.033361 34 O 1.626706 2.577823 3.040787 4.524153 5.165752 35 H 2.152720 3.120251 3.745410 5.158813 5.856543 36 O 1.472707 2.581681 3.921431 4.949874 5.036021 6 7 8 9 10 6 C 0.000000 7 N 1.477830 0.000000 8 C 2.508589 1.383049 0.000000 9 C 3.767054 2.409821 1.354591 0.000000 10 C 4.298178 2.820774 2.423770 1.461041 0.000000 11 O 5.516991 4.040732 3.570973 2.392690 1.222700 12 N 3.664953 2.323061 2.683864 2.404880 1.409397 13 C 2.427506 1.392352 2.427724 2.866376 2.511535 14 O 2.706966 2.297880 3.552593 4.090494 3.621210 15 H 4.455407 3.232445 3.697705 3.322172 2.068820 16 C 5.020976 3.801147 2.514247 1.502122 2.539959 17 H 5.706843 4.447282 3.249440 2.151344 2.813550 18 H 4.998883 4.019702 2.637471 2.150659 3.462776 19 H 5.673615 4.426137 3.222682 2.153909 2.845813 20 H 2.635709 2.077642 1.082096 2.138572 3.430518 21 C 1.535639 2.525974 3.477521 4.656043 5.111643 22 C 2.387618 3.694156 4.422005 5.718901 6.403805 23 O 3.007189 4.464035 5.382122 6.696633 7.264795 24 H 3.443815 4.819309 5.871209 7.128872 7.540082 25 H 3.349413 4.502243 5.104026 6.340198 7.056191 26 H 2.168965 2.616508 3.263623 4.300203 4.803644 27 H 2.193942 3.029853 4.191079 5.244805 5.422713 28 H 1.093174 2.073957 3.257189 4.403023 4.714569 29 H 3.100194 4.344539 4.688624 6.024354 7.000010 30 H 3.326484 3.782731 3.567487 4.634307 5.750339 31 H 4.265651 5.141242 5.102368 6.271991 7.403448 32 O 4.889681 4.694125 3.697223 4.202384 5.597350 33 H 5.767823 5.428448 4.320654 4.567985 5.932523 34 O 6.190604 6.510256 5.836259 6.590561 7.950527 35 H 6.973748 7.355881 6.675686 7.429937 8.819114 36 O 6.277036 6.399311 5.487274 6.097291 7.555231 11 12 13 14 15 11 O 0.000000 12 N 2.284639 0.000000 13 C 3.589705 1.381474 0.000000 14 O 4.580443 2.296941 1.224318 0.000000 15 H 2.479410 1.013868 2.034310 2.495024 0.000000 16 C 2.902761 3.784557 4.368380 5.592509 4.595787 17 H 2.867776 4.125655 4.863618 6.062233 4.820077 18 H 3.973379 4.555218 4.876232 6.078647 5.452897 19 H 2.930333 4.141554 4.864145 6.069812 4.847967 20 H 4.508597 3.761930 3.359097 4.373991 4.775335 21 C 6.286060 4.404511 3.175002 3.167183 5.084885 22 C 7.604340 5.811541 4.566644 4.547723 6.544776 23 O 8.475066 6.500610 5.153080 4.864552 7.138897 24 H 8.721760 6.645319 5.284347 4.800780 7.175924 25 H 8.221110 6.526961 5.352114 5.342600 7.247491 26 H 5.917614 4.284594 3.287546 3.520383 4.996258 27 H 6.541109 4.478625 3.213026 2.808000 4.968625 28 H 5.895348 3.868819 2.554566 2.460021 4.509933 29 H 8.204321 6.660065 5.510976 5.726669 7.517984 30 H 6.826399 5.786622 5.012255 5.615743 6.710588 31 H 8.520768 7.326553 6.379670 6.791296 8.234953 32 O 6.414261 6.223796 5.943013 6.910219 7.207119 33 H 6.602219 6.717270 6.599006 7.622812 7.671852 34 O 8.845014 8.372969 7.824798 8.581632 9.350763 35 H 9.705058 9.259745 8.695639 9.441792 10.247634 36 O 8.378819 8.160509 7.757015 8.656711 9.172399 16 17 18 19 20 16 C 0.000000 17 H 1.096263 0.000000 18 H 1.093906 1.782054 0.000000 19 H 1.096259 1.756353 1.778619 0.000000 20 H 2.777594 3.569713 2.447489 3.515714 0.000000 21 C 5.870120 6.351452 5.816412 6.687560 3.548615 22 C 6.759204 7.312832 6.480317 7.573760 4.135010 23 O 7.823952 8.465127 7.584332 8.538542 5.156545 24 H 8.342325 8.918406 8.193336 9.078469 5.783033 25 H 7.283813 7.722902 6.948729 8.181914 4.760488 26 H 5.404937 5.730951 5.351070 6.329241 3.344995 27 H 6.572336 6.999854 6.654363 7.353226 4.458054 28 H 5.725738 6.471255 5.789223 6.238667 3.494484 29 H 6.797357 7.557656 6.280389 7.449417 4.031298 30 H 5.131716 5.538888 4.562797 6.076867 2.864026 31 H 6.743158 7.226921 6.062725 7.612656 4.298452 32 O 3.891717 4.232244 2.961172 4.731715 2.811724 33 H 3.964116 4.116393 3.009904 4.764479 3.542793 34 O 6.400559 6.707980 5.449335 7.213292 4.865369 35 H 7.169397 7.504757 6.169378 7.915208 5.665589 36 O 5.651434 6.234929 4.584029 6.127795 4.433231 21 22 23 24 25 21 C 0.000000 22 C 1.532746 0.000000 23 O 2.458392 1.422119 0.000000 24 H 2.630495 1.954405 0.970270 0.000000 25 H 2.201042 1.100601 2.086129 2.370111 0.000000 26 H 1.096420 2.176223 3.381506 3.534410 2.427603 27 H 1.092497 2.212396 2.664407 2.443436 2.751941 28 H 2.181491 2.879506 2.980455 3.319119 3.933994 29 H 3.279469 2.173068 2.396403 3.358161 2.785305 30 H 3.026911 2.791304 4.129655 4.740134 2.756692 31 H 3.838159 2.827853 3.820505 4.526281 2.521841 32 O 5.164632 5.202493 6.446343 7.145350 5.307663 33 H 6.019927 6.120347 7.392514 8.068443 6.163043 34 O 6.086973 5.506503 6.619114 7.350419 5.248308 35 H 6.906973 6.197947 7.203216 7.968305 5.926698 36 O 6.789552 6.358172 7.271161 8.151853 6.537573 26 27 28 29 30 26 H 0.000000 27 H 1.772888 0.000000 28 H 3.047022 2.410913 0.000000 29 H 3.859916 4.113713 3.447097 0.000000 30 H 2.582409 4.068014 4.346212 3.069403 0.000000 31 H 3.746958 4.792728 5.069419 2.490090 1.784078 32 O 4.618674 6.206540 5.891700 4.823003 2.557003 33 H 5.384425 7.032729 6.777403 5.783137 3.410463 34 O 5.649345 7.129820 7.139283 4.848591 3.091207 35 H 6.539143 7.950755 7.871925 5.310840 3.968576 36 O 6.575860 7.880101 7.059299 5.044853 4.213790 31 32 33 34 35 31 H 0.000000 32 O 3.665763 0.000000 33 H 4.480045 0.971603 0.000000 34 O 2.892216 2.510646 2.774037 0.000000 35 H 3.460032 3.314464 3.475209 0.972128 0.000000 36 O 4.295958 2.656867 2.891671 2.604281 2.616292 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.343596 -1.224602 -0.088232 2 8 0 2.689034 0.155456 -0.554659 3 6 0 2.153126 1.107313 0.385093 4 6 0 1.224931 2.042500 -0.378967 5 8 0 0.165672 1.295105 -0.997269 6 6 0 -1.089802 1.642471 -0.445263 7 7 0 -1.884757 0.411686 -0.252397 8 6 0 -1.317264 -0.849479 -0.267871 9 6 0 -2.028789 -1.988334 -0.089942 10 6 0 -3.470778 -1.890425 0.123884 11 8 0 -4.234999 -2.828597 0.299370 12 7 0 -3.958405 -0.568088 0.117253 13 6 0 -3.247905 0.605479 -0.045231 14 8 0 -3.759145 1.717098 -0.001749 15 1 0 -4.954580 -0.456099 0.268979 16 6 0 -1.410976 -3.357301 -0.114618 17 1 0 -1.624405 -3.897750 0.814982 18 1 0 -0.326957 -3.293881 -0.246944 19 1 0 -1.827809 -3.962158 -0.928364 20 1 0 -0.250986 -0.856189 -0.452093 21 6 0 -0.787651 2.398203 0.856950 22 6 0 0.546529 3.079726 0.533224 23 8 0 0.382285 4.257216 -0.247137 24 1 0 -0.158861 4.881962 0.261073 25 1 0 1.141304 3.286152 1.435972 26 1 0 -0.667558 1.685882 1.681761 27 1 0 -1.586004 3.095259 1.122081 28 1 0 -1.650921 2.270328 -1.142378 29 1 0 1.784842 2.548099 -1.171528 30 1 0 1.612401 0.582162 1.179342 31 1 0 2.981012 1.671661 0.828867 32 8 0 2.096234 -1.883595 0.705831 33 1 0 2.320659 -2.752419 1.078376 34 8 0 4.346924 -0.858778 1.138829 35 1 0 5.266806 -0.925830 0.831659 36 8 0 3.971586 -1.998184 -1.172697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560044 0.1996395 0.1354046 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2007.9902432777 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000031 0.000597 Ang= -0.07 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84079428 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000125475 -0.000033400 -0.000043195 2 8 -0.000003648 0.000194537 0.000029356 3 6 -0.000060765 -0.000043517 0.000014903 4 6 0.000015518 0.000014543 -0.000016128 5 8 0.000029909 -0.000049197 -0.000013895 6 6 -0.000017977 0.000093847 -0.000015324 7 7 -0.000024553 -0.000070358 0.000020757 8 6 0.000027272 -0.000004007 0.000001884 9 6 -0.000029046 0.000010083 -0.000003657 10 6 0.000068759 -0.000004417 -0.000054987 11 8 -0.000013935 0.000008393 0.000010457 12 7 -0.000066413 -0.000017756 0.000056397 13 6 -0.000000134 0.000019874 -0.000002182 14 8 0.000011308 -0.000000494 -0.000009122 15 1 0.000015365 -0.000001364 -0.000007705 16 6 -0.000009094 -0.000012182 -0.000004344 17 1 0.000001705 0.000008152 -0.000001883 18 1 0.000001666 -0.000004469 -0.000003868 19 1 0.000004812 -0.000001431 0.000004094 20 1 -0.000005556 -0.000008106 -0.000002236 21 6 0.000010378 0.000012806 0.000024557 22 6 -0.000002275 -0.000011196 0.000033231 23 8 0.000017869 0.000014942 -0.000019057 24 1 -0.000009975 -0.000013679 0.000006985 25 1 -0.000000741 0.000003016 -0.000001623 26 1 -0.000005785 0.000002946 -0.000007379 27 1 0.000007595 -0.000002087 -0.000004966 28 1 0.000004720 -0.000003772 0.000007337 29 1 -0.000002461 0.000004344 0.000004884 30 1 0.000007883 0.000003812 -0.000005692 31 1 -0.000003854 -0.000000024 0.000009768 32 8 0.000051105 -0.000109182 -0.000107967 33 1 -0.000004395 0.000056764 -0.000008951 34 8 0.000051228 0.000021792 0.000047933 35 1 0.000065565 0.000013794 -0.000029057 36 8 -0.000006572 -0.000093006 0.000090673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194537 RMS 0.000038857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251567 RMS 0.000035470 Search for a local minimum. Step number 33 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 24 25 26 28 29 30 31 32 33 DE= -2.15D-06 DEPred=-1.19D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 3.5630D-01 1.0574D-01 Trust test= 1.80D+00 RLast= 3.52D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 0 0 -1 1 1 -1 -1 0 0 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00142 0.00273 0.00356 0.00491 Eigenvalues --- 0.00571 0.00825 0.00949 0.01325 0.01370 Eigenvalues --- 0.01460 0.01511 0.01579 0.01757 0.02128 Eigenvalues --- 0.02426 0.02831 0.03143 0.03628 0.04146 Eigenvalues --- 0.04403 0.05250 0.05285 0.05378 0.05549 Eigenvalues --- 0.05837 0.05900 0.06157 0.06804 0.06906 Eigenvalues --- 0.07217 0.07367 0.07417 0.07667 0.08176 Eigenvalues --- 0.09153 0.11284 0.11667 0.12311 0.13302 Eigenvalues --- 0.13663 0.14618 0.15329 0.15751 0.15969 Eigenvalues --- 0.16007 0.16022 0.16051 0.16191 0.16443 Eigenvalues --- 0.17010 0.17087 0.18724 0.19961 0.21007 Eigenvalues --- 0.22237 0.23056 0.23113 0.24092 0.24998 Eigenvalues --- 0.25045 0.25114 0.25439 0.26840 0.29298 Eigenvalues --- 0.29890 0.30303 0.31567 0.32843 0.32961 Eigenvalues --- 0.34022 0.34086 0.34137 0.34163 0.34236 Eigenvalues --- 0.34256 0.34312 0.34340 0.34397 0.34544 Eigenvalues --- 0.34873 0.36090 0.36568 0.38886 0.40931 Eigenvalues --- 0.41864 0.42621 0.42982 0.44113 0.44962 Eigenvalues --- 0.45265 0.47468 0.47854 0.49122 0.51107 Eigenvalues --- 0.52068 0.52750 0.53115 0.56591 0.76658 Eigenvalues --- 0.89922 0.91839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 RFO step: Lambda=-2.41826696D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.49938 -2.00000 0.80732 -0.36616 0.02331 RFO-DIIS coefs: 0.03615 Iteration 1 RMS(Cart)= 0.00726650 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01799 0.00007 -0.00002 -0.00010 -0.00012 3.01786 R2 3.05921 0.00007 -0.00001 0.00020 0.00019 3.05940 R3 3.07403 0.00010 0.00022 0.00015 0.00037 3.07440 R4 2.78301 -0.00004 -0.00005 -0.00004 -0.00008 2.78293 R5 2.72302 -0.00001 -0.00005 -0.00004 -0.00009 2.72292 R6 2.87829 -0.00000 -0.00015 0.00000 -0.00014 2.87814 R7 2.06923 0.00000 -0.00004 0.00001 -0.00003 2.06920 R8 2.07080 -0.00000 0.00001 -0.00002 -0.00001 2.07079 R9 2.71419 0.00003 0.00009 -0.00001 0.00008 2.71428 R10 2.90807 0.00001 0.00029 0.00012 0.00041 2.90848 R11 2.06775 0.00001 0.00007 0.00001 0.00008 2.06783 R12 2.67354 -0.00001 0.00027 -0.00009 0.00018 2.67371 R13 2.79269 0.00007 -0.00057 0.00002 -0.00055 2.79215 R14 2.90194 0.00001 -0.00022 -0.00007 -0.00029 2.90165 R15 2.06580 0.00001 0.00005 -0.00002 0.00004 2.06584 R16 2.61358 0.00001 0.00021 -0.00010 0.00011 2.61369 R17 2.63116 -0.00001 -0.00003 0.00009 0.00006 2.63122 R18 2.55981 0.00001 -0.00002 -0.00003 -0.00005 2.55976 R19 2.04487 -0.00000 0.00002 -0.00001 0.00001 2.04487 R20 2.76097 0.00000 0.00007 -0.00003 0.00003 2.76100 R21 2.83860 0.00001 0.00003 -0.00003 0.00000 2.83860 R22 2.31057 -0.00001 -0.00000 -0.00001 -0.00001 2.31056 R23 2.66337 0.00002 -0.00012 0.00010 -0.00002 2.66336 R24 2.61061 0.00001 0.00011 -0.00003 0.00008 2.61069 R25 1.91593 0.00000 0.00002 -0.00002 0.00000 1.91593 R26 2.31362 -0.00001 -0.00006 0.00001 -0.00005 2.31357 R27 2.07164 -0.00000 0.00005 0.00003 0.00008 2.07172 R28 2.06718 -0.00000 0.00000 0.00001 0.00001 2.06720 R29 2.07163 -0.00000 -0.00005 -0.00004 -0.00009 2.07154 R30 2.89647 -0.00001 0.00002 -0.00006 -0.00003 2.89643 R31 2.07193 0.00000 0.00003 0.00002 0.00005 2.07198 R32 2.06452 0.00000 0.00005 -0.00002 0.00003 2.06455 R33 2.68742 -0.00001 0.00010 -0.00009 0.00002 2.68743 R34 2.07984 0.00000 -0.00001 0.00000 -0.00001 2.07983 R35 1.83354 -0.00000 0.00000 0.00000 0.00000 1.83355 R36 1.83606 -0.00001 -0.00005 0.00002 -0.00003 1.83604 R37 1.83705 -0.00000 -0.00011 0.00010 -0.00001 1.83705 A1 1.75099 0.00025 0.00058 0.00024 0.00082 1.75181 A2 1.85331 -0.00010 0.00004 -0.00006 -0.00002 1.85329 A3 1.99722 -0.00010 -0.00026 -0.00023 -0.00049 1.99673 A4 1.76888 -0.00014 -0.00054 -0.00038 -0.00093 1.76795 A5 2.06682 -0.00009 0.00013 -0.00009 0.00004 2.06686 A6 1.99389 0.00018 0.00008 0.00048 0.00056 1.99445 A7 2.13268 0.00005 0.00045 0.00002 0.00046 2.13314 A8 1.88081 0.00003 0.00015 0.00015 0.00030 1.88112 A9 1.91761 -0.00000 0.00039 -0.00001 0.00038 1.91799 A10 1.90004 -0.00001 -0.00026 -0.00012 -0.00038 1.89966 A11 1.93628 0.00001 -0.00038 0.00008 -0.00030 1.93598 A12 1.92553 -0.00002 -0.00006 -0.00005 -0.00011 1.92542 A13 1.90321 0.00000 0.00016 -0.00006 0.00010 1.90331 A14 1.92397 0.00001 -0.00062 -0.00008 -0.00069 1.92328 A15 1.96615 0.00002 0.00015 -0.00004 0.00011 1.96626 A16 1.91264 -0.00002 -0.00002 0.00007 0.00005 1.91268 A17 1.85541 -0.00002 0.00038 0.00011 0.00048 1.85589 A18 1.88180 0.00001 0.00051 0.00014 0.00066 1.88246 A19 1.92143 -0.00000 -0.00037 -0.00019 -0.00057 1.92086 A20 1.93770 0.00001 -0.00043 -0.00010 -0.00055 1.93715 A21 1.90053 0.00001 -0.00034 -0.00006 -0.00040 1.90013 A22 1.85156 -0.00000 -0.00053 -0.00014 -0.00068 1.85088 A23 1.92592 0.00000 0.00049 0.00021 0.00070 1.92661 A24 1.98781 0.00001 0.00068 0.00007 0.00076 1.98857 A25 1.86027 -0.00002 0.00026 -0.00017 0.00009 1.86036 A26 1.93811 -0.00000 -0.00055 0.00011 -0.00044 1.93767 A27 2.13798 0.00002 0.00004 -0.00026 -0.00022 2.13776 A28 2.01544 -0.00002 -0.00006 0.00024 0.00019 2.01563 A29 2.12975 -0.00000 0.00000 0.00001 0.00002 2.12977 A30 2.15274 0.00001 -0.00010 0.00006 -0.00004 2.15270 A31 1.99531 0.00000 -0.00006 0.00007 0.00001 1.99532 A32 2.13500 -0.00001 0.00015 -0.00013 0.00002 2.13502 A33 2.07294 -0.00001 0.00004 -0.00001 0.00003 2.07296 A34 2.15078 0.00002 0.00008 -0.00002 0.00006 2.15084 A35 2.05942 -0.00001 -0.00012 0.00003 -0.00008 2.05933 A36 2.19748 0.00000 -0.00008 0.00001 -0.00007 2.19741 A37 1.98631 0.00000 0.00005 -0.00003 0.00002 1.98633 A38 2.09940 -0.00000 0.00003 0.00002 0.00005 2.09945 A39 2.23908 -0.00001 -0.00007 0.00004 -0.00003 2.23905 A40 2.02960 -0.00000 0.00015 -0.00013 0.00002 2.02962 A41 2.01429 0.00001 -0.00015 0.00009 -0.00006 2.01423 A42 1.98535 0.00001 0.00003 -0.00007 -0.00004 1.98531 A43 2.14179 -0.00000 0.00005 0.00007 0.00012 2.14191 A44 2.15600 -0.00000 -0.00008 0.00000 -0.00008 2.15592 A45 1.93402 0.00000 0.00026 0.00006 0.00031 1.93433 A46 1.93556 0.00001 0.00002 -0.00003 -0.00001 1.93555 A47 1.93761 -0.00001 -0.00021 -0.00008 -0.00028 1.93733 A48 1.90084 -0.00001 -0.00014 -0.00003 -0.00016 1.90068 A49 1.85815 0.00000 -0.00006 0.00005 -0.00001 1.85814 A50 1.89546 0.00000 0.00012 0.00003 0.00015 1.89561 A51 1.78338 -0.00000 -0.00052 -0.00010 -0.00062 1.78276 A52 1.91745 -0.00000 -0.00008 -0.00004 -0.00012 1.91733 A53 1.95628 0.00000 0.00013 0.00014 0.00027 1.95655 A54 1.93095 0.00001 0.00012 -0.00013 -0.00001 1.93094 A55 1.98630 -0.00001 0.00004 0.00003 0.00007 1.98637 A56 1.88809 -0.00000 0.00027 0.00009 0.00036 1.88845 A57 1.78159 0.00001 0.00018 -0.00005 0.00013 1.78171 A58 1.85847 -0.00000 -0.00004 -0.00000 -0.00005 1.85842 A59 1.95453 -0.00000 -0.00008 0.00001 -0.00006 1.95447 A60 1.96440 -0.00001 -0.00009 0.00004 -0.00004 1.96436 A61 1.96119 0.00000 0.00011 -0.00004 0.00007 1.96127 A62 1.93607 0.00000 -0.00008 0.00003 -0.00005 1.93602 A63 1.88612 0.00001 0.00009 -0.00004 0.00005 1.88617 A64 1.95423 -0.00010 0.00017 -0.00067 -0.00050 1.95373 A65 1.90686 0.00013 -0.00026 0.00076 0.00050 1.90736 D1 1.02379 -0.00006 -0.00115 -0.00085 -0.00200 1.02179 D2 -0.81123 0.00004 -0.00078 -0.00050 -0.00128 -0.81252 D3 -3.02735 -0.00004 -0.00073 -0.00092 -0.00165 -3.02900 D4 -3.13204 0.00004 0.00581 0.00060 0.00641 -3.12563 D5 -1.22963 -0.00003 0.00587 0.00051 0.00637 -1.22325 D6 0.96577 0.00003 0.00561 0.00076 0.00637 0.97214 D7 -1.86536 0.00008 0.00041 0.00003 0.00044 -1.86492 D8 2.59579 -0.00011 -0.00003 -0.00008 -0.00011 2.59568 D9 0.35275 -0.00000 0.00016 0.00002 0.00018 0.35293 D10 -2.81887 -0.00001 0.00885 0.00206 0.01091 -2.80796 D11 -0.70727 0.00001 0.00871 0.00225 0.01097 -0.69630 D12 1.37581 0.00000 0.00898 0.00210 0.01108 1.38690 D13 1.03559 0.00002 0.00070 0.00032 0.00102 1.03661 D14 3.10490 0.00002 0.00086 0.00037 0.00122 3.10612 D15 -1.03283 0.00001 0.00046 0.00014 0.00060 -1.03222 D16 -1.06429 -0.00000 0.00036 0.00018 0.00054 -1.06375 D17 1.00501 -0.00000 0.00051 0.00023 0.00074 1.00575 D18 -3.13271 -0.00001 0.00012 0.00000 0.00012 -3.13259 D19 3.10786 0.00001 0.00045 0.00023 0.00068 3.10854 D20 -1.10603 0.00001 0.00060 0.00029 0.00088 -1.10514 D21 1.03944 0.00000 0.00021 0.00006 0.00026 1.03970 D22 2.00913 0.00003 0.00672 0.00160 0.00832 2.01745 D23 -0.12679 0.00001 0.00667 0.00163 0.00829 -0.11849 D24 -2.18683 0.00002 0.00664 0.00173 0.00837 -2.17846 D25 -1.64946 -0.00002 -0.00308 -0.00077 -0.00385 -1.65331 D26 2.57101 -0.00002 -0.00305 -0.00080 -0.00385 2.56717 D27 0.45197 -0.00001 -0.00288 -0.00084 -0.00372 0.44825 D28 0.45954 -0.00000 -0.00351 -0.00082 -0.00433 0.45521 D29 -1.60317 0.00000 -0.00348 -0.00085 -0.00432 -1.60750 D30 2.56097 0.00000 -0.00331 -0.00089 -0.00420 2.55677 D31 2.49319 -0.00001 -0.00288 -0.00069 -0.00357 2.48961 D32 0.43047 -0.00000 -0.00285 -0.00072 -0.00357 0.42691 D33 -1.68857 -0.00000 -0.00268 -0.00076 -0.00344 -1.69201 D34 -2.41100 -0.00002 -0.00731 -0.00172 -0.00902 -2.42003 D35 -0.26473 -0.00001 -0.00700 -0.00175 -0.00875 -0.27348 D36 1.83609 -0.00001 -0.00770 -0.00159 -0.00930 1.82679 D37 0.28259 0.00001 0.00305 0.00123 0.00428 0.28687 D38 -2.86532 0.00000 0.00146 0.00064 0.00210 -2.86322 D39 -1.77967 -0.00001 0.00352 0.00141 0.00493 -1.77474 D40 1.35560 -0.00001 0.00194 0.00082 0.00276 1.35836 D41 2.36019 0.00001 0.00359 0.00135 0.00494 2.36513 D42 -0.78773 0.00000 0.00201 0.00076 0.00277 -0.78495 D43 0.54296 0.00001 0.00441 0.00117 0.00558 0.54854 D44 -1.50731 -0.00000 0.00457 0.00139 0.00596 -1.50134 D45 2.67618 -0.00000 0.00420 0.00122 0.00542 2.68160 D46 2.63312 0.00003 0.00403 0.00104 0.00507 2.63819 D47 0.58285 0.00002 0.00419 0.00126 0.00546 0.58830 D48 -1.51685 0.00002 0.00382 0.00109 0.00491 -1.51194 D49 -1.54993 0.00001 0.00445 0.00095 0.00540 -1.54453 D50 2.68299 -0.00000 0.00461 0.00117 0.00578 2.68877 D51 0.58329 -0.00000 0.00424 0.00100 0.00523 0.58852 D52 3.13882 -0.00001 -0.00090 -0.00050 -0.00139 3.13743 D53 -0.02021 -0.00001 -0.00106 -0.00072 -0.00178 -0.02199 D54 0.00396 -0.00000 0.00079 0.00013 0.00092 0.00488 D55 3.12811 -0.00001 0.00063 -0.00010 0.00053 3.12864 D56 3.13080 0.00000 0.00001 0.00033 0.00034 3.13115 D57 -0.02058 -0.00000 0.00028 0.00024 0.00051 -0.02006 D58 -0.01708 -0.00000 -0.00156 -0.00026 -0.00182 -0.01889 D59 3.11473 -0.00001 -0.00130 -0.00035 -0.00165 3.11308 D60 0.00505 -0.00001 -0.00034 -0.00008 -0.00043 0.00462 D61 3.13563 -0.00000 0.00005 -0.00006 -0.00001 3.13562 D62 -3.11774 -0.00000 -0.00016 0.00016 -0.00000 -3.11774 D63 0.01285 -0.00000 0.00023 0.00018 0.00042 0.01326 D64 -3.13983 -0.00001 0.00063 -0.00004 0.00059 -3.13925 D65 0.00022 0.00002 0.00074 0.00018 0.00092 0.00114 D66 0.01219 -0.00001 0.00025 -0.00006 0.00019 0.01238 D67 -3.13094 0.00001 0.00036 0.00015 0.00052 -3.13042 D68 2.15834 -0.00001 -0.00627 -0.00120 -0.00748 2.15087 D69 0.04507 -0.00000 -0.00629 -0.00119 -0.00748 0.03760 D70 -2.06382 -0.00000 -0.00632 -0.00115 -0.00747 -2.07128 D71 -0.99418 -0.00000 -0.00588 -0.00118 -0.00706 -1.00124 D72 -3.10745 -0.00000 -0.00590 -0.00116 -0.00706 -3.11451 D73 1.06685 -0.00000 -0.00593 -0.00112 -0.00705 1.05980 D74 -0.01609 -0.00002 -0.00181 -0.00036 -0.00217 -0.01827 D75 -3.13429 -0.00000 0.00106 0.00003 0.00110 -3.13320 D76 3.12406 -0.00000 -0.00170 -0.00016 -0.00186 3.12219 D77 0.00586 0.00002 0.00117 0.00024 0.00141 0.00726 D78 0.02423 0.00001 0.00220 0.00040 0.00260 0.02683 D79 -3.10749 0.00002 0.00193 0.00049 0.00243 -3.10506 D80 -3.14058 -0.00001 -0.00065 0.00000 -0.00065 -3.14123 D81 0.01088 -0.00000 -0.00091 0.00010 -0.00082 0.01007 D82 -0.59467 -0.00000 -0.00046 -0.00017 -0.00063 -0.59530 D83 1.39094 -0.00000 -0.00045 -0.00018 -0.00063 1.39031 D84 -2.69145 -0.00000 -0.00053 -0.00014 -0.00067 -2.69212 D85 1.44591 -0.00000 -0.00078 -0.00033 -0.00111 1.44480 D86 -2.85167 -0.00000 -0.00076 -0.00034 -0.00111 -2.85278 D87 -0.65087 -0.00000 -0.00085 -0.00030 -0.00114 -0.65201 D88 -2.70725 -0.00000 -0.00030 -0.00029 -0.00059 -2.70784 D89 -0.72164 -0.00000 -0.00029 -0.00030 -0.00059 -0.72223 D90 1.47915 -0.00000 -0.00037 -0.00025 -0.00063 1.47853 D91 2.99877 -0.00001 0.00112 -0.00024 0.00087 2.99965 D92 1.06064 -0.00001 0.00097 -0.00021 0.00077 1.06140 D93 -1.15365 -0.00001 0.00095 -0.00021 0.00074 -1.15291 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.024114 0.001800 NO RMS Displacement 0.007271 0.001200 NO Predicted change in Energy=-1.092494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.201888 0.072736 -0.037582 2 8 0 0.186934 0.295335 1.543741 3 6 0 1.395926 0.322540 2.327207 4 6 0 1.014320 0.071509 3.780147 5 8 0 0.361322 -1.201350 3.908516 6 6 0 1.128464 -2.086826 4.701787 7 7 0 1.094220 -3.430243 4.087637 8 6 0 0.695539 -3.639193 2.779824 9 6 0 0.661977 -4.862014 2.198076 10 6 0 1.059968 -6.026576 2.985534 11 8 0 1.081336 -7.184313 2.592890 12 7 0 1.442882 -5.716615 4.306018 13 6 0 1.501349 -4.476252 4.911554 14 8 0 1.884304 -4.302496 6.061354 15 1 0 1.733771 -6.497060 4.884134 16 6 0 0.221471 -5.087118 0.779748 17 1 0 1.005869 -5.591430 0.203314 18 1 0 -0.022752 -4.138987 0.291848 19 1 0 -0.659830 -5.737861 0.740674 20 1 0 0.392740 -2.741289 2.257306 21 6 0 2.534254 -1.474533 4.782835 22 6 0 2.236199 0.027403 4.714969 23 8 0 1.807790 0.555368 5.964036 24 1 0 2.520388 0.419731 6.608424 25 1 0 3.082930 0.604809 4.313764 26 1 0 3.128361 -1.790080 3.917006 27 1 0 3.063471 -1.778672 5.688934 28 1 0 0.686456 -2.187042 5.696603 29 1 0 0.313971 0.843115 4.114085 30 1 0 2.090433 -0.443691 1.967322 31 1 0 1.864068 1.307668 2.221493 32 8 0 0.942048 -1.364619 -0.122588 33 1 0 1.053952 -1.661583 -1.040888 34 8 0 1.354624 1.059934 -0.623636 35 1 0 0.934642 1.807752 -1.081246 36 8 0 -1.111743 0.224124 -0.685804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596984 0.000000 3 C 2.660894 1.440909 0.000000 4 C 3.903217 2.395032 1.523048 0.000000 5 O 4.149748 2.804039 2.427588 1.436334 0.000000 6 C 5.289978 4.066254 3.393407 2.349651 1.414869 7 N 5.484939 4.601576 4.156143 3.516135 2.353124 8 C 4.686137 4.155368 4.048547 3.856368 2.707162 9 C 5.437058 5.220351 5.237838 5.192951 4.051723 10 C 6.861278 6.542745 6.391990 6.149808 4.962138 11 O 7.769013 7.605642 7.518137 7.352620 6.168074 12 N 7.343263 6.734324 6.355257 5.827743 4.659978 13 C 6.846594 5.986476 5.451456 4.711626 3.609811 14 O 7.692217 6.665579 5.964338 5.009262 4.070786 15 H 8.350580 7.725773 7.291019 6.699441 5.556977 16 C 5.224223 5.436513 5.747902 6.020169 4.990786 17 H 5.726010 6.092733 6.295880 6.697962 5.780724 18 H 4.230555 4.612419 5.104954 5.565252 4.675202 19 H 5.925477 6.145029 6.593305 6.766828 5.626536 20 H 3.636162 3.126118 3.224642 3.258411 2.258073 21 C 5.574082 4.374251 3.248903 2.388688 2.358113 22 C 5.169837 3.785229 2.548445 1.539099 2.382302 23 O 6.231475 4.715273 3.667474 2.373412 3.066511 24 H 7.047358 5.577768 4.427492 3.223143 3.818242 25 H 5.245734 4.019402 2.621464 2.201887 3.291441 26 H 5.260522 4.316634 3.161005 2.820180 2.828989 27 H 6.664035 5.455143 4.300815 3.356435 3.287065 28 H 6.182417 4.863947 4.260772 2.980160 2.067500 29 H 4.224026 2.631135 2.152803 1.094248 2.055320 30 H 2.802309 2.085398 1.094974 2.170204 2.707786 31 H 3.064526 2.072907 1.095815 2.163229 3.376309 32 O 1.618966 2.470282 3.008987 4.159210 4.075991 33 H 2.177268 3.355823 3.923996 5.123236 5.018779 34 O 1.626905 2.577913 3.041863 4.526157 5.161439 35 H 2.153240 3.120421 3.746490 5.162754 5.855008 36 O 1.472663 2.581183 3.921265 4.948550 5.030872 6 7 8 9 10 6 C 0.000000 7 N 1.477540 0.000000 8 C 2.508228 1.383105 0.000000 9 C 3.766675 2.409821 1.354565 0.000000 10 C 4.297888 2.820770 2.423783 1.461059 0.000000 11 O 5.516705 4.040726 3.570946 2.392658 1.222694 12 N 3.664814 2.323091 2.683928 2.404906 1.409388 13 C 2.427427 1.392382 2.427812 2.866413 2.511548 14 O 2.707196 2.297960 3.552686 4.090484 3.621139 15 H 4.455313 3.232460 3.697763 3.322202 2.068828 16 C 5.020635 3.801191 2.514266 1.502123 2.539911 17 H 5.703818 4.445953 3.247452 2.151602 2.816564 18 H 4.998422 4.019696 2.637378 2.150658 3.462835 19 H 5.676131 4.427635 3.224836 2.153672 2.842615 20 H 2.635355 2.077701 1.082101 2.138567 3.430542 21 C 1.535486 2.526223 3.475439 4.654183 5.111253 22 C 2.386884 3.694994 4.422933 5.720080 6.405085 23 O 3.005985 4.462640 5.382439 6.696519 7.263105 24 H 3.443189 4.817741 5.870530 7.127530 7.537442 25 H 3.348940 4.504192 5.105307 6.342184 7.059167 26 H 2.168762 2.618584 3.260525 4.298203 4.805599 27 H 2.194008 3.028166 4.187071 5.240254 5.419141 28 H 1.093194 2.073788 3.258286 4.404062 4.715022 29 H 3.097313 4.344086 4.692221 6.028324 7.001628 30 H 3.332053 3.795744 3.580101 4.649226 5.767774 31 H 4.267969 5.150045 5.113573 6.285741 7.417646 32 O 4.881693 4.692117 3.695734 4.206625 5.604300 33 H 5.758880 5.425085 4.317087 4.570261 5.938457 34 O 6.189780 6.513493 5.839497 6.596308 7.958113 35 H 6.974867 7.360666 6.680886 7.437343 8.827860 36 O 6.275759 6.403625 5.495641 6.109963 7.567451 11 12 13 14 15 11 O 0.000000 12 N 2.284658 0.000000 13 C 3.589737 1.381518 0.000000 14 O 4.580379 2.296909 1.224290 0.000000 15 H 2.479474 1.013869 2.034315 2.494919 0.000000 16 C 2.902597 3.784533 4.368417 5.592496 4.595756 17 H 2.872811 4.127812 4.863811 6.062148 4.822872 18 H 3.973388 4.555278 4.876302 6.078717 5.452979 19 H 2.924821 4.139266 4.864010 6.069805 4.844994 20 H 4.508574 3.761991 3.359188 4.374118 4.775396 21 C 6.285572 4.406099 3.177071 3.170871 5.086926 22 C 7.605640 5.812945 4.567445 4.548033 6.545966 23 O 8.473194 6.497689 5.149644 4.859442 7.135013 24 H 8.718766 6.642051 5.280953 4.796178 7.171747 25 H 8.224245 6.530713 5.354991 5.345317 7.251351 26 H 5.919573 4.290670 3.294209 3.529609 5.003587 27 H 6.537225 4.477294 3.212707 2.810484 4.967796 28 H 5.895904 3.868307 2.553593 2.458258 4.509239 29 H 8.206247 6.658929 5.508312 5.721462 7.515783 30 H 6.844384 5.804528 5.027631 5.629740 6.728914 31 H 8.536061 7.339155 6.389188 6.798447 8.247449 32 O 6.423555 6.229226 5.944550 6.910870 7.213602 33 H 6.611024 6.721901 6.599553 7.622713 7.677883 34 O 8.853718 8.380387 7.830020 8.586345 9.358817 35 H 9.714835 9.268064 8.701926 9.447419 10.256426 36 O 8.393114 8.169258 7.762230 8.659719 9.181257 16 17 18 19 20 16 C 0.000000 17 H 1.096306 0.000000 18 H 1.093913 1.781991 0.000000 19 H 1.096214 1.756346 1.778683 0.000000 20 H 2.777665 3.566247 2.447288 3.519591 0.000000 21 C 5.867234 6.344826 5.814341 6.687092 3.545285 22 C 6.760430 7.310269 6.482720 7.577616 4.135710 23 O 7.825018 8.462395 7.586934 8.542681 5.158504 24 H 8.341695 8.913656 8.194426 9.080761 5.783698 25 H 7.285276 7.720321 6.951595 8.185639 4.760516 26 H 5.400264 5.722477 5.346835 6.326488 3.338116 27 H 6.566802 6.990199 6.650143 7.350063 4.453707 28 H 5.727313 6.470558 5.790030 6.243560 3.496030 29 H 6.803972 7.561497 6.288420 7.459051 4.037548 30 H 5.144391 5.548623 4.574710 6.090718 2.871447 31 H 6.757962 7.239276 6.078624 7.629048 4.308149 32 O 3.897493 4.239838 2.966432 4.736717 2.803722 33 H 3.967623 4.122384 3.012143 4.767290 3.532853 34 O 6.406229 6.711641 5.455644 7.220068 4.865629 35 H 7.177127 7.510198 6.177839 7.924520 5.668630 36 O 5.668739 6.252638 4.602004 6.146897 4.440613 21 22 23 24 25 21 C 0.000000 22 C 1.532727 0.000000 23 O 2.458350 1.422129 0.000000 24 H 2.630818 1.954446 0.970273 0.000000 25 H 2.201076 1.100599 2.086102 2.369847 0.000000 26 H 1.096445 2.176222 3.381622 3.535057 2.427957 27 H 1.092514 2.212440 2.664612 2.444049 2.751809 28 H 2.181055 2.875600 2.974849 3.315115 3.930619 29 H 3.278472 2.172880 2.395122 3.356971 2.786359 30 H 3.030961 2.791548 4.129374 4.740274 2.755031 31 H 3.840607 2.827540 3.817819 4.523754 2.521356 32 O 5.158524 5.197548 6.440718 7.140139 5.305021 33 H 6.011823 6.113940 7.385939 8.061903 6.158375 34 O 6.086458 5.508538 6.622489 7.353337 5.250914 35 H 6.907937 6.201596 7.208803 7.973219 5.930290 36 O 6.788574 6.357339 7.270059 8.150853 6.537269 26 27 28 29 30 26 H 0.000000 27 H 1.773153 0.000000 28 H 3.047531 2.411851 0.000000 29 H 3.859190 4.112623 3.438744 0.000000 30 H 2.586760 4.071778 4.349479 3.069248 0.000000 31 H 3.750899 4.794497 5.067164 2.490083 1.784126 32 O 4.612949 6.200457 5.882576 4.818503 2.556290 33 H 5.375908 7.024413 6.767935 5.778826 3.406886 34 O 5.646782 7.129262 7.136857 4.855510 3.084699 35 H 6.537531 7.951709 7.871417 5.320453 3.962148 36 O 6.574295 7.879142 7.055662 5.045270 4.211767 31 32 33 34 35 31 H 0.000000 32 O 3.672323 0.000000 33 H 4.485072 0.971588 0.000000 34 O 2.900977 2.509925 2.769685 0.000000 35 H 3.467276 3.314063 3.471621 0.972123 0.000000 36 O 4.299057 2.656948 2.893477 2.604882 2.617622 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.346490 -1.226181 -0.091456 2 8 0 2.698935 0.157820 -0.555752 3 6 0 2.162112 1.108566 0.384526 4 6 0 1.228615 2.039990 -0.377515 5 8 0 0.169834 1.287821 -0.990930 6 6 0 -1.085843 1.640044 -0.442233 7 7 0 -1.885548 0.412280 -0.251995 8 6 0 -1.321473 -0.850538 -0.261444 9 6 0 -2.037081 -1.986914 -0.084234 10 6 0 -3.479785 -1.884416 0.122625 11 8 0 -4.247332 -2.820022 0.297253 12 7 0 -3.963804 -0.560811 0.109524 13 6 0 -3.249034 0.610468 -0.051105 14 8 0 -3.757213 1.723596 -0.011286 15 1 0 -4.960207 -0.445574 0.257279 16 6 0 -1.423100 -3.357706 -0.102344 17 1 0 -1.636183 -3.892645 0.830568 18 1 0 -0.339142 -3.298025 -0.236955 19 1 0 -1.843223 -3.965682 -0.912003 20 1 0 -0.254365 -0.860704 -0.440662 21 6 0 -0.783259 2.394520 0.860427 22 6 0 0.550278 3.076747 0.535623 23 8 0 0.384693 4.254298 -0.244380 24 1 0 -0.155721 4.878974 0.264699 25 1 0 1.145808 3.283366 1.437827 26 1 0 -0.661825 1.681273 1.684274 27 1 0 -1.581617 3.091054 1.126986 28 1 0 -1.643074 2.270497 -1.140157 29 1 0 1.784415 2.546606 -1.172377 30 1 0 1.625252 0.582574 1.180818 31 1 0 2.989396 1.676117 0.825318 32 8 0 2.094929 -1.883322 0.697727 33 1 0 2.317681 -2.751456 1.072838 34 8 0 4.347288 -0.868024 1.140188 35 1 0 5.268059 -0.937229 0.836190 36 8 0 3.974401 -1.998577 -1.176753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3564975 0.1991597 0.1352366 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2007.5661817806 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000019 0.000045 0.000699 Ang= -0.08 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1442.84079614 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000041149 0.000038675 -0.000033016 2 8 -0.000006167 0.000110544 0.000014656 3 6 -0.000029859 -0.000042347 0.000009740 4 6 0.000013461 0.000019249 -0.000019241 5 8 0.000016023 -0.000029583 0.000014407 6 6 -0.000017497 0.000075112 -0.000012362 7 7 0.000008469 -0.000047493 -0.000014448 8 6 0.000002195 -0.000001671 0.000025368 9 6 -0.000012698 -0.000000101 -0.000007857 10 6 0.000044191 -0.000004461 -0.000044890 11 8 -0.000011246 0.000004878 0.000012042 12 7 -0.000015318 0.000013198 0.000033823 13 6 -0.000013143 -0.000012510 0.000002411 14 8 0.000006483 0.000006599 -0.000004227 15 1 0.000002768 -0.000002222 -0.000005732 16 6 -0.000003557 -0.000005446 -0.000000031 17 1 -0.000002097 0.000001209 0.000005070 18 1 0.000006483 -0.000000336 -0.000006786 19 1 -0.000005384 0.000004746 -0.000001142 20 1 -0.000000763 -0.000005575 -0.000006696 21 6 0.000004624 0.000003578 0.000018797 22 6 -0.000005989 -0.000016264 0.000011312 23 8 0.000016983 0.000020389 -0.000011620 24 1 -0.000007831 -0.000015742 0.000009735 25 1 -0.000002149 0.000002531 -0.000001246 26 1 -0.000004233 0.000001833 -0.000003447 27 1 0.000005354 -0.000001675 -0.000002752 28 1 -0.000004669 -0.000003813 0.000002766 29 1 -0.000003163 -0.000001624 0.000000518 30 1 0.000004806 0.000006139 -0.000000684 31 1 0.000002620 -0.000000480 0.000005847 32 8 0.000037819 -0.000091596 -0.000033128 33 1 -0.000002539 0.000032485 -0.000019029 34 8 -0.000023872 -0.000011343 0.000034347 35 1 0.000042945 0.000008929 -0.000012587 36 8 -0.000001900 -0.000055810 0.000040080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110544 RMS 0.000023814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117470 RMS 0.000018316 Search for a local minimum. Step number 34 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 25 26 28 29 30 31 32 33 34 DE= -1.86D-06 DEPred=-1.09D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 3.5630D-01 1.2771D-01 Trust test= 1.71D+00 RLast= 4.26D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 -1 -1 0 0 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00151 0.00273 0.00358 0.00487 Eigenvalues --- 0.00562 0.00810 0.00937 0.01313 0.01373 Eigenvalues --- 0.01467 0.01511 0.01582 0.01757 0.02122 Eigenvalues --- 0.02424 0.02837 0.03153 0.03634 0.04155 Eigenvalues --- 0.04400 0.05249 0.05288 0.05376 0.05549 Eigenvalues --- 0.05839 0.05898 0.06158 0.06797 0.06900 Eigenvalues --- 0.07218 0.07366 0.07409 0.07674 0.08184 Eigenvalues --- 0.09154 0.11282 0.11761 0.12441 0.13199 Eigenvalues --- 0.13665 0.14590 0.15199 0.15804 0.15865 Eigenvalues --- 0.15994 0.16009 0.16023 0.16065 0.16250 Eigenvalues --- 0.16874 0.17158 0.18876 0.19247 0.21016 Eigenvalues --- 0.22049 0.23053 0.23075 0.24095 0.24936 Eigenvalues --- 0.25013 0.25071 0.25441 0.26201 0.26872 Eigenvalues --- 0.29334 0.29952 0.30596 0.32333 0.32858 Eigenvalues --- 0.32965 0.34075 0.34100 0.34162 0.34232 Eigenvalues --- 0.34245 0.34279 0.34333 0.34365 0.34459 Eigenvalues --- 0.34607 0.35677 0.36573 0.38790 0.40775 Eigenvalues --- 0.41616 0.42608 0.42890 0.44123 0.44964 Eigenvalues --- 0.45238 0.47425 0.47853 0.48295 0.50259 Eigenvalues --- 0.52003 0.52327 0.53017 0.56496 0.76603 Eigenvalues --- 0.89913 0.91835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 RFO step: Lambda=-5.97970763D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.37280 0.15651 -1.26082 1.16652 -0.44936 RFO-DIIS coefs: 0.01435 0.00000 Iteration 1 RMS(Cart)= 0.00156839 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01786 0.00003 0.00003 -0.00002 0.00000 3.01787 R2 3.05940 0.00007 0.00012 0.00012 0.00024 3.05964 R3 3.07440 0.00000 0.00030 -0.00017 0.00013 3.07453 R4 2.78293 -0.00002 -0.00008 0.00000 -0.00008 2.78285 R5 2.72292 -0.00000 -0.00006 0.00003 -0.00004 2.72289 R6 2.87814 -0.00001 -0.00008 -0.00002 -0.00010 2.87805 R7 2.06920 -0.00000 -0.00001 -0.00000 -0.00001 2.06919 R8 2.07079 0.00000 -0.00000 0.00000 0.00000 2.07079 R9 2.71428 0.00001 0.00008 0.00001 0.00009 2.71437 R10 2.90848 0.00001 0.00014 -0.00002 0.00012 2.90860 R11 2.06783 0.00000 0.00004 -0.00002 0.00002 2.06785 R12 2.67371 -0.00003 -0.00010 -0.00003 -0.00013 2.67358 R13 2.79215 0.00005 0.00014 -0.00002 0.00012 2.79226 R14 2.90165 0.00000 -0.00003 -0.00003 -0.00005 2.90159 R15 2.06584 0.00000 0.00004 -0.00000 0.00004 2.06587 R16 2.61369 -0.00000 0.00007 -0.00007 0.00000 2.61369 R17 2.63122 -0.00000 -0.00005 0.00001 -0.00004 2.63118 R18 2.55976 0.00000 0.00001 -0.00000 0.00000 2.55976 R19 2.04487 -0.00000 0.00002 -0.00002 -0.00000 2.04487 R20 2.76100 -0.00000 0.00003 -0.00003 -0.00000 2.76100 R21 2.83860 0.00000 0.00004 -0.00002 0.00001 2.83861 R22 2.31056 -0.00001 -0.00002 -0.00000 -0.00002 2.31054 R23 2.66336 0.00002 0.00007 0.00001 0.00008 2.66344 R24 2.61069 -0.00001 0.00005 -0.00006 -0.00001 2.61068 R25 1.91593 -0.00000 0.00001 -0.00002 -0.00001 1.91593 R26 2.31357 -0.00000 -0.00001 0.00001 0.00000 2.31357 R27 2.07172 -0.00000 -0.00002 0.00001 -0.00001 2.07171 R28 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R29 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 R30 2.89643 -0.00001 -0.00001 -0.00004 -0.00005 2.89638 R31 2.07198 0.00000 0.00002 -0.00000 0.00001 2.07200 R32 2.06455 0.00000 0.00000 -0.00001 -0.00000 2.06455 R33 2.68743 -0.00000 -0.00001 0.00000 -0.00000 2.68743 R34 2.07983 0.00000 0.00001 -0.00000 0.00001 2.07984 R35 1.83355 0.00000 -0.00000 0.00001 0.00000 1.83355 R36 1.83604 0.00001 -0.00000 0.00002 0.00002 1.83606 R37 1.83705 -0.00001 -0.00010 0.00007 -0.00003 1.83701 A1 1.75181 0.00012 0.00062 -0.00002 0.00060 1.75241 A2 1.85329 -0.00005 -0.00023 0.00012 -0.00011 1.85318 A3 1.99673 -0.00004 -0.00035 -0.00000 -0.00035 1.99638 A4 1.76795 -0.00006 -0.00072 0.00007 -0.00065 1.76730 A5 2.06686 -0.00005 -0.00014 0.00003 -0.00011 2.06675 A6 1.99445 0.00009 0.00076 -0.00018 0.00058 1.99503 A7 2.13314 0.00002 0.00028 -0.00006 0.00022 2.13336 A8 1.88112 0.00000 -0.00000 0.00004 0.00003 1.88115 A9 1.91799 0.00000 0.00013 0.00003 0.00016 1.91815 A10 1.89966 0.00000 -0.00012 0.00003 -0.00008 1.89958 A11 1.93598 0.00000 -0.00003 -0.00002 -0.00005 1.93594 A12 1.92542 -0.00000 -0.00001 -0.00003 -0.00004 1.92539 A13 1.90331 -0.00000 0.00003 -0.00005 -0.00003 1.90328 A14 1.92328 -0.00001 -0.00022 -0.00001 -0.00023 1.92305 A15 1.96626 0.00002 0.00029 -0.00007 0.00022 1.96648 A16 1.91268 -0.00001 -0.00008 0.00006 -0.00002 1.91266 A17 1.85589 -0.00001 0.00003 0.00003 0.00007 1.85596 A18 1.88246 0.00000 0.00010 0.00001 0.00011 1.88257 A19 1.92086 -0.00000 -0.00013 -0.00002 -0.00015 1.92072 A20 1.93715 0.00000 -0.00010 -0.00000 -0.00008 1.93707 A21 1.90013 0.00001 -0.00008 0.00005 -0.00004 1.90010 A22 1.85088 0.00001 -0.00009 -0.00001 -0.00009 1.85079 A23 1.92661 -0.00000 0.00017 -0.00004 0.00013 1.92675 A24 1.98857 -0.00001 0.00006 -0.00005 0.00001 1.98857 A25 1.86036 -0.00000 0.00003 -0.00005 -0.00002 1.86033 A26 1.93767 0.00000 -0.00007 0.00009 0.00002 1.93768 A27 2.13776 0.00000 -0.00001 0.00000 -0.00001 2.13775 A28 2.01563 -0.00000 -0.00001 -0.00000 -0.00001 2.01562 A29 2.12977 -0.00000 0.00002 -0.00000 0.00002 2.12978 A30 2.15270 0.00001 0.00001 0.00002 0.00003 2.15273 A31 1.99532 0.00000 0.00000 0.00003 0.00003 1.99536 A32 2.13502 -0.00001 -0.00001 -0.00005 -0.00006 2.13496 A33 2.07296 -0.00001 -0.00003 0.00000 -0.00003 2.07293 A34 2.15084 0.00001 0.00005 -0.00002 0.00003 2.15087 A35 2.05933 0.00000 -0.00001 0.00002 0.00001 2.05934 A36 2.19741 0.00001 0.00002 0.00002 0.00004 2.19745 A37 1.98633 -0.00000 0.00003 -0.00004 -0.00000 1.98633 A38 2.09945 -0.00001 -0.00005 0.00001 -0.00004 2.09941 A39 2.23905 0.00000 -0.00006 0.00005 -0.00001 2.23904 A40 2.02962 -0.00001 0.00000 -0.00006 -0.00006 2.02957 A41 2.01423 0.00000 0.00001 0.00002 0.00003 2.01426 A42 1.98531 -0.00000 0.00001 -0.00003 -0.00002 1.98529 A43 2.14191 -0.00001 0.00003 -0.00004 -0.00002 2.14190 A44 2.15592 0.00001 -0.00003 0.00007 0.00003 2.15596 A45 1.93433 -0.00001 -0.00003 0.00000 -0.00002 1.93431 A46 1.93555 0.00001 0.00005 -0.00002 0.00004 1.93559 A47 1.93733 0.00000 -0.00003 0.00002 -0.00001 1.93732 A48 1.90068 -0.00000 -0.00006 0.00001 -0.00005 1.90063 A49 1.85814 0.00000 0.00002 0.00001 0.00003 1.85817 A50 1.89561 -0.00000 0.00004 -0.00002 0.00002 1.89563 A51 1.78276 0.00000 -0.00016 0.00006 -0.00009 1.78267 A52 1.91733 -0.00000 -0.00013 -0.00001 -0.00014 1.91719 A53 1.95655 0.00000 0.00016 -0.00001 0.00015 1.95669 A54 1.93094 0.00000 -0.00005 -0.00004 -0.00009 1.93085 A55 1.98637 -0.00000 0.00014 -0.00002 0.00011 1.98648 A56 1.88845 -0.00000 0.00003 0.00001 0.00005 1.88850 A57 1.78171 -0.00000 0.00007 -0.00001 0.00007 1.78178 A58 1.85842 0.00000 -0.00004 0.00002 -0.00002 1.85840 A59 1.95447 0.00000 -0.00002 -0.00000 -0.00002 1.95444 A60 1.96436 -0.00000 -0.00001 0.00005 0.00004 1.96440 A61 1.96127 -0.00000 0.00005 -0.00005 -0.00001 1.96126 A62 1.93602 -0.00000 -0.00004 -0.00000 -0.00004 1.93598 A63 1.88617 0.00001 0.00008 -0.00004 0.00004 1.88621 A64 1.95373 -0.00006 -0.00044 -0.00012 -0.00056 1.95317 A65 1.90736 0.00008 0.00070 0.00010 0.00080 1.90816 D1 1.02179 -0.00003 -0.00074 -0.00055 -0.00129 1.02050 D2 -0.81252 0.00001 -0.00012 -0.00065 -0.00078 -0.81329 D3 -3.02900 -0.00003 -0.00068 -0.00052 -0.00120 -3.03020 D4 -3.12563 0.00002 0.00627 -0.00025 0.00602 -3.11961 D5 -1.22325 -0.00002 0.00600 -0.00010 0.00590 -1.21735 D6 0.97214 0.00001 0.00632 -0.00026 0.00606 0.97820 D7 -1.86492 0.00004 -0.00014 0.00035 0.00022 -1.86470 D8 2.59568 -0.00005 -0.00049 0.00031 -0.00017 2.59551 D9 0.35293 0.00001 -0.00025 0.00033 0.00008 0.35301 D10 -2.80796 0.00000 0.00292 0.00068 0.00360 -2.80435 D11 -0.69630 0.00001 0.00296 0.00070 0.00366 -0.69264 D12 1.38690 0.00001 0.00300 0.00067 0.00367 1.39057 D13 1.03661 0.00000 0.00082 -0.00004 0.00078 1.03739 D14 3.10612 0.00000 0.00090 -0.00005 0.00085 3.10697 D15 -1.03222 0.00001 0.00088 -0.00008 0.00080 -1.03142 D16 -1.06375 -0.00000 0.00069 -0.00009 0.00059 -1.06316 D17 1.00575 -0.00000 0.00076 -0.00010 0.00066 1.00642 D18 -3.13259 0.00000 0.00074 -0.00013 0.00061 -3.13198 D19 3.10854 0.00000 0.00068 0.00000 0.00068 3.10922 D20 -1.10514 0.00000 0.00075 -0.00001 0.00075 -1.10439 D21 1.03970 0.00000 0.00073 -0.00003 0.00070 1.04040 D22 2.01745 0.00001 0.00196 0.00001 0.00198 2.01943 D23 -0.11849 0.00000 0.00172 0.00008 0.00180 -0.11669 D24 -2.17846 0.00001 0.00181 0.00008 0.00189 -2.17658 D25 -1.65331 0.00000 -0.00087 -0.00009 -0.00096 -1.65427 D26 2.56717 0.00000 -0.00087 -0.00015 -0.00102 2.56614 D27 0.44825 0.00000 -0.00079 -0.00016 -0.00094 0.44731 D28 0.45521 -0.00000 -0.00095 -0.00012 -0.00107 0.45414 D29 -1.60750 -0.00000 -0.00095 -0.00018 -0.00113 -1.60863 D30 2.55677 -0.00000 -0.00086 -0.00019 -0.00105 2.55572 D31 2.48961 -0.00000 -0.00088 -0.00011 -0.00098 2.48863 D32 0.42691 -0.00000 -0.00088 -0.00016 -0.00104 0.42586 D33 -1.69201 -0.00000 -0.00079 -0.00017 -0.00096 -1.69297 D34 -2.42003 0.00001 -0.00173 0.00003 -0.00170 -2.42173 D35 -0.27348 0.00000 -0.00176 -0.00000 -0.00177 -0.27525 D36 1.82679 0.00001 -0.00181 0.00008 -0.00173 1.82506 D37 0.28687 0.00000 -0.00013 0.00022 0.00009 0.28696 D38 -2.86322 0.00000 -0.00033 0.00009 -0.00024 -2.86345 D39 -1.77474 -0.00000 0.00001 0.00022 0.00023 -1.77451 D40 1.35836 -0.00000 -0.00019 0.00010 -0.00010 1.35826 D41 2.36513 0.00000 0.00005 0.00018 0.00022 2.36535 D42 -0.78495 0.00000 -0.00016 0.00005 -0.00011 -0.78506 D43 0.54854 -0.00000 0.00107 -0.00006 0.00102 0.54956 D44 -1.50134 0.00000 0.00127 -0.00005 0.00123 -1.50011 D45 2.68160 0.00000 0.00122 -0.00005 0.00117 2.68276 D46 2.63819 0.00000 0.00094 -0.00003 0.00091 2.63910 D47 0.58830 0.00001 0.00114 -0.00001 0.00113 0.58943 D48 -1.51194 0.00001 0.00108 -0.00002 0.00107 -1.51088 D49 -1.54453 -0.00000 0.00096 -0.00006 0.00090 -1.54363 D50 2.68877 0.00000 0.00116 -0.00005 0.00111 2.68988 D51 0.58852 0.00000 0.00111 -0.00005 0.00106 0.58957 D52 3.13743 -0.00000 -0.00035 -0.00004 -0.00038 3.13705 D53 -0.02199 -0.00000 -0.00027 -0.00004 -0.00030 -0.02230 D54 0.00488 -0.00000 -0.00013 0.00010 -0.00003 0.00485 D55 3.12864 -0.00000 -0.00005 0.00010 0.00005 3.12869 D56 3.13115 0.00000 -0.00015 0.00010 -0.00005 3.13110 D57 -0.02006 -0.00000 -0.00001 -0.00002 -0.00003 -0.02009 D58 -0.01889 0.00000 -0.00035 -0.00003 -0.00038 -0.01927 D59 3.11308 -0.00000 -0.00021 -0.00015 -0.00036 3.11272 D60 0.00462 -0.00000 -0.00009 -0.00006 -0.00015 0.00447 D61 3.13562 -0.00000 0.00007 -0.00000 0.00006 3.13569 D62 -3.11774 -0.00000 -0.00018 -0.00006 -0.00024 -3.11798 D63 0.01326 -0.00000 -0.00002 -0.00001 -0.00002 0.01324 D64 -3.13925 -0.00001 0.00035 -0.00009 0.00026 -3.13899 D65 0.00114 0.00001 0.00075 -0.00004 0.00071 0.00185 D66 0.01238 -0.00001 0.00020 -0.00015 0.00005 0.01243 D67 -3.13042 0.00001 0.00060 -0.00010 0.00050 -3.12992 D68 2.15087 0.00000 -0.00055 0.00055 -0.00000 2.15087 D69 0.03760 0.00001 -0.00049 0.00055 0.00005 0.03765 D70 -2.07128 0.00000 -0.00056 0.00058 0.00002 -2.07127 D71 -1.00124 0.00000 -0.00039 0.00061 0.00021 -1.00102 D72 -3.11451 0.00001 -0.00033 0.00061 0.00027 -3.11424 D73 1.05980 0.00001 -0.00040 0.00063 0.00023 1.06003 D74 -0.01827 -0.00001 -0.00139 0.00012 -0.00127 -0.01953 D75 -3.13320 -0.00000 0.00036 -0.00003 0.00033 -3.13287 D76 3.12219 0.00000 -0.00102 0.00017 -0.00085 3.12135 D77 0.00726 0.00001 0.00073 0.00001 0.00075 0.00801 D78 0.02683 0.00000 0.00119 -0.00009 0.00110 0.02793 D79 -3.10506 0.00001 0.00105 0.00004 0.00109 -3.10398 D80 -3.14123 -0.00000 -0.00055 0.00006 -0.00048 3.14147 D81 0.01007 0.00000 -0.00069 0.00019 -0.00050 0.00957 D82 -0.59530 0.00000 -0.00004 0.00011 0.00006 -0.59524 D83 1.39031 0.00001 -0.00006 0.00014 0.00009 1.39039 D84 -2.69212 0.00000 -0.00008 0.00014 0.00005 -2.69206 D85 1.44480 -0.00000 -0.00030 0.00012 -0.00019 1.44461 D86 -2.85278 0.00000 -0.00032 0.00015 -0.00016 -2.85294 D87 -0.65201 -0.00000 -0.00034 0.00015 -0.00019 -0.65221 D88 -2.70784 -0.00000 -0.00020 0.00008 -0.00011 -2.70796 D89 -0.72223 0.00000 -0.00021 0.00012 -0.00009 -0.72232 D90 1.47853 -0.00000 -0.00024 0.00011 -0.00012 1.47841 D91 2.99965 -0.00001 -0.00111 -0.00050 -0.00161 2.99804 D92 1.06140 -0.00001 -0.00117 -0.00053 -0.00169 1.05971 D93 -1.15291 -0.00001 -0.00119 -0.00049 -0.00168 -1.15459 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007229 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-2.303054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.200294 0.073890 -0.036705 2 8 0 0.186664 0.299160 1.544255 3 6 0 1.395914 0.324711 2.327340 4 6 0 1.014730 0.071935 3.780036 5 8 0 0.362092 -1.201327 3.906786 6 6 0 1.128401 -2.086678 4.700876 7 7 0 1.093878 -3.430434 4.087333 8 6 0 0.695885 -3.639814 2.779378 9 6 0 0.662479 -4.862831 2.198027 10 6 0 1.060083 -6.027124 2.986076 11 8 0 1.081807 -7.184983 2.593839 12 7 0 1.441620 -5.716793 4.306919 13 6 0 1.500392 -4.476166 4.911871 14 8 0 1.883086 -4.301959 6.061691 15 1 0 1.732470 -6.497036 4.885323 16 6 0 0.222796 -5.088395 0.779509 17 1 0 1.007480 -5.593034 0.203759 18 1 0 -0.020946 -4.140421 0.291058 19 1 0 -0.658587 -5.739008 0.740151 20 1 0 0.393550 -2.742075 2.256311 21 6 0 2.534365 -1.474892 4.782186 22 6 0 2.236679 0.027112 4.714837 23 8 0 1.808463 0.554815 5.964079 24 1 0 2.520426 0.417436 6.608803 25 1 0 3.083550 0.604441 4.313805 26 1 0 3.128212 -1.790236 3.916095 27 1 0 3.063634 -1.779565 5.688073 28 1 0 0.685942 -2.186266 5.695576 29 1 0 0.314246 0.842989 4.114998 30 1 0 2.090055 -0.441290 1.966283 31 1 0 1.864406 1.309800 2.222794 32 8 0 0.938640 -1.364593 -0.120768 33 1 0 1.053888 -1.659811 -1.039228 34 8 0 1.354461 1.058221 -0.624951 35 1 0 0.936226 1.806401 -1.083532 36 8 0 -1.113739 0.226003 -0.683846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596986 0.000000 3 C 2.661038 1.440889 0.000000 4 C 3.902668 2.395003 1.522998 0.000000 5 O 4.147707 2.804245 2.427391 1.436384 0.000000 6 C 5.289055 4.067351 3.394117 2.349570 1.414798 7 N 5.485113 4.604363 4.158115 3.516716 2.353089 8 C 4.686953 4.159369 4.051153 3.857469 2.707155 9 C 5.438644 5.224937 5.240729 5.194107 4.051752 10 C 6.862858 6.547028 6.394726 6.150687 4.962178 11 O 7.770976 7.610211 7.520984 7.353532 6.168141 12 N 7.344383 6.737872 6.357719 5.828312 4.659927 13 C 6.847018 5.989195 5.453360 4.711915 3.609777 14 O 7.692221 6.667486 5.965634 5.009087 4.070744 15 H 8.351706 7.729200 7.293338 6.699866 5.556978 16 C 5.226462 5.441681 5.750975 6.021573 4.990848 17 H 5.729171 6.098247 6.299221 6.699380 5.780659 18 H 4.232824 4.617736 5.107969 5.566825 4.675306 19 H 5.927138 6.149838 6.596123 6.768157 5.626714 20 H 3.636610 3.130325 3.227221 3.259794 2.258088 21 C 5.573897 4.375290 3.249756 2.388781 2.357951 22 C 5.169738 3.785388 2.548645 1.539163 2.382453 23 O 6.231123 4.714916 3.667290 2.373443 3.067324 24 H 7.047255 5.577641 4.427646 3.223106 3.818337 25 H 5.246102 4.019397 2.621528 2.201928 3.291321 26 H 5.260446 4.317859 3.161961 2.820107 2.828130 27 H 6.663865 5.456124 4.301604 3.356586 3.287198 28 H 6.180873 4.864163 4.260760 2.979407 2.067548 29 H 4.223876 2.630731 2.152751 1.094258 2.055449 30 H 2.801529 2.085490 1.094966 2.170121 2.707224 31 H 3.066280 2.072831 1.095817 2.163160 3.376171 32 O 1.619091 2.471000 3.009332 4.157604 4.071885 33 H 2.177015 3.356193 3.922893 5.121111 5.015161 34 O 1.626973 2.577864 3.042331 4.526819 5.160135 35 H 2.153842 3.120718 3.747101 5.164187 5.854855 36 O 1.472621 2.580858 3.921140 4.947762 5.028841 6 7 8 9 10 6 C 0.000000 7 N 1.477602 0.000000 8 C 2.508277 1.383106 0.000000 9 C 3.766743 2.409842 1.354568 0.000000 10 C 4.297944 2.820763 2.423760 1.461058 0.000000 11 O 5.516747 4.040706 3.570936 2.392676 1.222686 12 N 3.664839 2.323054 2.683904 2.404940 1.409433 13 C 2.427458 1.392362 2.427805 2.866453 2.511579 14 O 2.707183 2.297933 3.552669 4.090520 3.621178 15 H 4.455354 3.232435 3.697733 3.322208 2.068830 16 C 5.020712 3.801226 2.514295 1.502130 2.539921 17 H 5.703789 4.445947 3.247456 2.151588 2.816468 18 H 4.998535 4.019778 2.637460 2.150692 3.462859 19 H 5.676282 4.427671 3.224850 2.153672 2.842713 20 H 2.635421 2.077724 1.082100 2.138533 3.430506 21 C 1.535458 2.526257 3.475362 4.654027 5.111002 22 C 2.386752 3.695184 4.423391 5.720487 6.405214 23 O 3.005936 4.462625 5.382849 6.696813 7.262953 24 H 3.442166 4.816530 5.869814 7.126579 7.535855 25 H 3.348814 4.504476 5.105792 6.342646 7.059387 26 H 2.168641 2.618795 3.260257 4.297957 4.805550 27 H 2.194084 3.027818 4.186558 5.239513 5.418188 28 H 1.093214 2.073840 3.258391 4.404247 4.715247 29 H 3.096619 4.344047 4.693086 6.029297 7.002085 30 H 3.333179 3.798185 3.582652 4.652064 5.770820 31 H 4.268332 5.151703 5.116044 6.288610 7.420242 32 O 4.879104 4.690406 3.694105 4.206037 5.604144 33 H 5.756436 5.423867 4.316287 4.570816 5.939405 34 O 6.189178 6.513183 5.839068 6.595976 7.957908 35 H 6.975124 7.361191 6.681399 7.437890 8.828429 36 O 6.274624 6.403690 5.496654 6.111986 7.569374 11 12 13 14 15 11 O 0.000000 12 N 2.284664 0.000000 13 C 3.589732 1.381513 0.000000 14 O 4.580379 2.296927 1.224291 0.000000 15 H 2.479421 1.013866 2.034326 2.494973 0.000000 16 C 2.902650 3.784579 4.368465 5.592539 4.595769 17 H 2.872683 4.127919 4.863812 6.062089 4.822848 18 H 3.973440 4.555347 4.876382 6.078786 5.453015 19 H 2.925060 4.139226 4.864073 6.069925 4.845019 20 H 4.508554 3.761966 3.359191 4.374113 4.775368 21 C 6.285216 4.406098 3.177037 3.170742 5.086807 22 C 7.605700 5.813000 4.567324 4.547516 6.545823 23 O 8.472958 6.497217 5.149060 4.858328 7.134290 24 H 8.717014 6.640125 5.278957 4.793561 7.169462 25 H 8.224378 6.531002 5.355057 5.344996 7.251416 26 H 5.919412 4.291292 3.294782 3.530252 5.004145 27 H 6.536090 4.476638 3.212145 2.809939 4.966985 28 H 5.896156 3.868338 2.553657 2.458323 4.509376 29 H 8.206791 6.658720 5.507755 5.720260 7.515367 30 H 6.847466 5.807752 5.030350 5.632049 6.732067 31 H 8.538822 7.341345 6.390700 6.799215 8.249434 32 O 6.423903 6.228888 5.943476 6.909623 7.213396 33 H 6.612676 6.722405 6.598999 7.621782 7.678510 34 O 8.853551 8.380439 7.829887 8.586161 9.358842 35 H 9.715412 9.268809 8.702516 9.447900 10.257109 36 O 8.395616 8.170338 7.762481 8.659426 9.182364 16 17 18 19 20 16 C 0.000000 17 H 1.096302 0.000000 18 H 1.093915 1.781956 0.000000 19 H 1.096212 1.756361 1.778693 0.000000 20 H 2.777647 3.566209 2.447325 3.519566 0.000000 21 C 5.867042 6.344484 5.814198 6.686978 3.545262 22 C 6.760987 7.310731 6.483442 7.578181 4.136407 23 O 7.825594 8.462796 7.587829 8.543299 5.159361 24 H 8.341100 8.912875 8.194299 9.080143 5.783623 25 H 7.285846 7.720832 6.952274 8.186204 4.761150 26 H 5.399766 5.721907 5.346163 6.326078 3.337552 27 H 6.566028 6.989136 6.649515 7.349425 4.453399 28 H 5.727527 6.470665 5.790270 6.243874 3.496134 29 H 6.805525 7.563119 6.290410 7.460475 4.039021 30 H 5.146910 5.551480 4.576710 6.092967 2.873301 31 H 6.761277 7.242924 6.082029 7.632131 4.310711 32 O 3.897388 4.241436 2.965743 4.735802 2.800908 33 H 3.969094 4.125217 3.013031 4.768502 3.530994 34 O 6.405784 6.711658 5.454970 7.219293 4.864902 35 H 7.177612 7.510914 6.178217 7.924799 5.669010 36 O 5.671910 6.256885 4.605464 6.149495 4.441389 21 22 23 24 25 21 C 0.000000 22 C 1.532700 0.000000 23 O 2.458356 1.422127 0.000000 24 H 2.630138 1.954475 0.970275 0.000000 25 H 2.201048 1.100602 2.086076 2.370463 0.000000 26 H 1.096453 2.176137 3.381603 3.534671 2.427889 27 H 1.092512 2.212493 2.664763 2.443283 2.751817 28 H 2.181056 2.875009 2.974168 3.313394 3.930122 29 H 3.278208 2.172835 2.394750 3.356693 2.786660 30 H 3.032336 2.792033 4.129636 4.740846 2.755258 31 H 3.841074 2.827393 3.817112 4.523688 2.521145 32 O 5.157273 5.196616 6.439416 7.138963 5.305014 33 H 6.009565 6.111789 7.383783 8.059657 6.156405 34 O 6.086540 5.509522 6.623810 7.355085 5.252331 35 H 6.908515 6.203074 7.210831 7.975646 5.931859 36 O 6.788167 6.356935 7.269270 8.150247 6.537351 26 27 28 29 30 26 H 0.000000 27 H 1.773187 0.000000 28 H 3.047635 2.412236 0.000000 29 H 3.858995 4.112358 3.436972 0.000000 30 H 2.588280 4.073151 4.350184 3.069177 0.000000 31 H 3.751626 4.794840 5.066702 2.490250 1.784105 32 O 4.612121 6.199229 5.879528 4.817157 2.556174 33 H 5.373551 7.022108 6.765362 5.777294 3.404633 34 O 5.646326 7.129417 7.136013 4.857519 3.082876 35 H 6.537344 7.952336 7.871488 5.323507 3.960404 36 O 6.574102 7.878712 7.053716 5.044672 4.211027 31 32 33 34 35 31 H 0.000000 32 O 3.674466 0.000000 33 H 4.485122 0.971599 0.000000 34 O 2.903961 2.509409 2.765803 0.000000 35 H 3.469859 3.313928 3.468491 0.972106 0.000000 36 O 4.300292 2.656936 2.895030 2.605391 2.619114 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.346648 -1.226600 -0.092236 2 8 0 2.701934 0.159065 -0.555529 3 6 0 2.164083 1.108981 0.384970 4 6 0 1.229646 2.039613 -0.376786 5 8 0 0.171167 1.286322 -0.989462 6 6 0 -1.084697 1.639568 -0.442035 7 7 0 -1.885439 0.412343 -0.252198 8 6 0 -1.322181 -0.850848 -0.260692 9 6 0 -2.038612 -1.986696 -0.083411 10 6 0 -3.481352 -1.883141 0.122666 11 8 0 -4.249619 -2.818102 0.297519 12 7 0 -3.964612 -0.559229 0.107896 13 6 0 -3.248907 0.611529 -0.052316 14 8 0 -3.756297 1.725035 -0.012982 15 1 0 -4.960974 -0.443290 0.255358 16 6 0 -1.425500 -3.357900 -0.100402 17 1 0 -1.639589 -3.892206 0.832636 18 1 0 -0.341400 -3.299023 -0.234231 19 1 0 -1.845444 -3.966000 -0.910058 20 1 0 -0.254952 -0.861823 -0.439139 21 6 0 -0.782633 2.394074 0.860696 22 6 0 0.550937 3.076333 0.536224 23 8 0 0.385554 4.253897 -0.243800 24 1 0 -0.156282 4.877991 0.264485 25 1 0 1.146227 3.282981 1.438583 26 1 0 -0.661238 1.680714 1.684463 27 1 0 -1.581127 3.090476 1.127177 28 1 0 -1.640953 2.270266 -1.140544 29 1 0 1.784761 2.546424 -1.172017 30 1 0 1.627770 0.582366 1.181209 31 1 0 2.990808 1.677294 0.825834 32 8 0 2.093503 -1.883520 0.694871 33 1 0 2.317039 -2.750020 1.073307 34 8 0 4.345960 -0.871595 1.141616 35 1 0 5.267360 -0.941301 0.839701 36 8 0 3.974539 -1.998193 -1.178058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3565578 0.1991004 0.1352175 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2007.5091872981 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000034 0.000168 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1442.84079660 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000018463 0.000037202 -0.000010008 2 8 -0.000002211 0.000039362 -0.000009264 3 6 -0.000000269 -0.000031586 0.000007435 4 6 0.000003781 0.000001992 -0.000002446 5 8 -0.000002064 -0.000002318 0.000002625 6 6 -0.000004558 0.000006867 -0.000003346 7 7 0.000001174 0.000004928 -0.000011339 8 6 -0.000000770 0.000005482 0.000016109 9 6 0.000008560 -0.000001822 -0.000006575 10 6 -0.000008870 -0.000002795 -0.000003636 11 8 0.000003171 0.000001236 0.000001554 12 7 0.000016188 0.000011903 0.000002276 13 6 -0.000007423 -0.000016316 0.000004343 14 8 0.000000921 -0.000000395 0.000003002 15 1 -0.000002763 -0.000002858 0.000000119 16 6 0.000002835 0.000001040 0.000000276 17 1 -0.000001990 -0.000004385 0.000004490 18 1 0.000001373 -0.000000185 0.000000072 19 1 -0.000005517 0.000003659 -0.000002770 20 1 -0.000001175 -0.000002929 -0.000002370 21 6 -0.000002414 0.000003986 -0.000003985 22 6 -0.000003992 -0.000007742 0.000000445 23 8 0.000006213 0.000010396 -0.000003151 24 1 -0.000002712 -0.000007459 0.000004132 25 1 -0.000001424 0.000001941 -0.000000485 26 1 -0.000000005 0.000000597 0.000001306 27 1 0.000001613 -0.000001564 0.000001374 28 1 0.000002205 -0.000003730 -0.000000412 29 1 -0.000000986 -0.000001756 0.000000031 30 1 0.000000807 0.000004033 -0.000001818 31 1 -0.000002821 0.000002406 0.000000854 32 8 0.000022303 -0.000022051 0.000007351 33 1 -0.000003169 0.000002192 -0.000006389 34 8 -0.000031651 -0.000021889 0.000009511 35 1 0.000003136 0.000001536 0.000000457 36 8 -0.000005959 -0.000008977 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039362 RMS 0.000009344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036049 RMS 0.000004655 Search for a local minimum. Step number 35 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 25 26 28 29 30 31 32 33 34 35 DE= -4.59D-07 DEPred=-2.30D-07 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.46D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 1 1 0 0 -1 1 1 -1 -1 0 0 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00138 0.00269 0.00365 0.00487 Eigenvalues --- 0.00550 0.00780 0.00886 0.01263 0.01367 Eigenvalues --- 0.01461 0.01514 0.01576 0.01757 0.02109 Eigenvalues --- 0.02409 0.02668 0.03111 0.03631 0.04174 Eigenvalues --- 0.04397 0.05226 0.05288 0.05378 0.05546 Eigenvalues --- 0.05839 0.05901 0.06156 0.06797 0.06886 Eigenvalues --- 0.07223 0.07358 0.07400 0.07674 0.08152 Eigenvalues --- 0.09139 0.11260 0.11640 0.12165 0.12979 Eigenvalues --- 0.13636 0.13943 0.14833 0.15549 0.15821 Eigenvalues --- 0.15981 0.16008 0.16025 0.16072 0.16269 Eigenvalues --- 0.16909 0.17188 0.18667 0.19025 0.21024 Eigenvalues --- 0.22165 0.23026 0.23103 0.24088 0.24653 Eigenvalues --- 0.25035 0.25054 0.25426 0.25955 0.26867 Eigenvalues --- 0.29347 0.29956 0.30568 0.32314 0.32846 Eigenvalues --- 0.32968 0.34077 0.34103 0.34162 0.34229 Eigenvalues --- 0.34248 0.34275 0.34334 0.34366 0.34461 Eigenvalues --- 0.34600 0.35536 0.36569 0.38740 0.40775 Eigenvalues --- 0.41574 0.42620 0.42903 0.44124 0.44964 Eigenvalues --- 0.45292 0.47409 0.47937 0.48773 0.49804 Eigenvalues --- 0.51944 0.52226 0.53007 0.56484 0.76607 Eigenvalues --- 0.89924 0.91832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.95382837D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.03144 0.14034 -0.25018 0.02527 0.05313 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049327 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01787 0.00000 0.00001 -0.00001 -0.00000 3.01787 R2 3.05964 0.00003 0.00005 0.00004 0.00008 3.05972 R3 3.07453 -0.00004 0.00007 -0.00011 -0.00004 3.07450 R4 2.78285 0.00000 -0.00002 0.00002 -0.00001 2.78284 R5 2.72289 0.00000 -0.00002 0.00002 -0.00000 2.72289 R6 2.87805 0.00000 -0.00002 0.00000 -0.00002 2.87803 R7 2.06919 -0.00000 0.00000 -0.00001 -0.00001 2.06918 R8 2.07079 0.00000 -0.00000 0.00001 0.00000 2.07080 R9 2.71437 0.00000 0.00003 0.00000 0.00003 2.71440 R10 2.90860 0.00000 0.00003 -0.00000 0.00003 2.90863 R11 2.06785 -0.00000 0.00001 -0.00000 0.00000 2.06785 R12 2.67358 0.00000 -0.00003 0.00002 -0.00001 2.67357 R13 2.79226 0.00000 0.00003 -0.00003 -0.00000 2.79226 R14 2.90159 -0.00000 -0.00001 -0.00001 -0.00003 2.90157 R15 2.06587 -0.00000 0.00001 -0.00000 0.00001 2.06588 R16 2.61369 -0.00001 0.00001 -0.00002 -0.00002 2.61368 R17 2.63118 0.00001 -0.00001 0.00003 0.00002 2.63120 R18 2.55976 0.00000 -0.00000 0.00001 0.00000 2.55977 R19 2.04487 -0.00000 0.00000 -0.00000 -0.00000 2.04487 R20 2.76100 -0.00000 0.00000 -0.00000 -0.00000 2.76100 R21 2.83861 -0.00000 0.00000 -0.00000 0.00000 2.83862 R22 2.31054 -0.00000 -0.00000 -0.00000 -0.00000 2.31054 R23 2.66344 0.00000 0.00002 -0.00000 0.00002 2.66346 R24 2.61068 -0.00001 0.00001 -0.00002 -0.00001 2.61067 R25 1.91593 0.00000 0.00000 0.00000 0.00000 1.91593 R26 2.31357 0.00000 0.00000 0.00000 0.00000 2.31358 R27 2.07171 -0.00000 -0.00000 -0.00000 -0.00000 2.07171 R28 2.06720 -0.00000 0.00000 0.00000 0.00000 2.06720 R29 2.07154 0.00000 -0.00000 0.00001 0.00000 2.07154 R30 2.89638 -0.00000 -0.00001 -0.00001 -0.00002 2.89636 R31 2.07200 -0.00000 0.00000 -0.00000 0.00000 2.07200 R32 2.06455 0.00000 -0.00000 0.00001 0.00001 2.06455 R33 2.68743 0.00000 -0.00001 0.00001 0.00000 2.68743 R34 2.07984 0.00000 0.00000 0.00000 0.00000 2.07984 R35 1.83355 0.00000 -0.00000 0.00000 0.00000 1.83356 R36 1.83606 0.00000 0.00000 0.00001 0.00001 1.83607 R37 1.83701 -0.00000 -0.00001 0.00000 -0.00001 1.83701 A1 1.75241 -0.00000 0.00019 -0.00010 0.00009 1.75250 A2 1.85318 0.00001 -0.00007 0.00010 0.00003 1.85320 A3 1.99638 -0.00000 -0.00010 0.00003 -0.00007 1.99631 A4 1.76730 -0.00001 -0.00018 0.00002 -0.00015 1.76715 A5 2.06675 -0.00000 -0.00006 0.00004 -0.00001 2.06674 A6 1.99503 0.00000 0.00020 -0.00008 0.00011 1.99514 A7 2.13336 -0.00000 0.00006 -0.00002 0.00004 2.13340 A8 1.88115 0.00001 0.00002 0.00003 0.00005 1.88119 A9 1.91815 -0.00000 0.00004 0.00000 0.00004 1.91819 A10 1.89958 -0.00000 -0.00004 -0.00001 -0.00005 1.89952 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93593 A12 1.92539 -0.00000 -0.00002 -0.00001 -0.00003 1.92536 A13 1.90328 0.00000 -0.00000 -0.00001 -0.00001 1.90327 A14 1.92305 0.00000 -0.00004 0.00001 -0.00003 1.92302 A15 1.96648 -0.00000 0.00007 -0.00004 0.00003 1.96651 A16 1.91266 -0.00000 -0.00002 0.00002 -0.00000 1.91266 A17 1.85596 -0.00000 0.00002 0.00000 0.00002 1.85598 A18 1.88257 -0.00000 0.00003 -0.00001 0.00002 1.88259 A19 1.92072 0.00000 -0.00005 0.00002 -0.00003 1.92069 A20 1.93707 -0.00000 -0.00003 -0.00000 -0.00003 1.93704 A21 1.90010 0.00000 -0.00001 0.00001 0.00000 1.90010 A22 1.85079 -0.00000 -0.00003 -0.00001 -0.00004 1.85075 A23 1.92675 0.00000 0.00005 0.00001 0.00006 1.92681 A24 1.98857 -0.00000 0.00002 0.00000 0.00002 1.98859 A25 1.86033 -0.00000 -0.00001 -0.00001 -0.00002 1.86031 A26 1.93768 0.00000 -0.00001 -0.00000 -0.00001 1.93768 A27 2.13775 -0.00000 -0.00001 -0.00000 -0.00002 2.13773 A28 2.01562 0.00000 0.00001 0.00001 0.00002 2.01564 A29 2.12978 -0.00000 0.00000 -0.00001 -0.00000 2.12978 A30 2.15273 0.00000 0.00000 0.00001 0.00001 2.15274 A31 1.99536 0.00000 0.00000 0.00002 0.00002 1.99538 A32 2.13496 -0.00000 -0.00001 -0.00003 -0.00004 2.13492 A33 2.07293 -0.00000 -0.00001 -0.00000 -0.00001 2.07292 A34 2.15087 -0.00000 0.00001 -0.00001 0.00000 2.15087 A35 2.05934 0.00000 -0.00000 0.00001 0.00001 2.05935 A36 2.19745 0.00000 0.00000 0.00001 0.00001 2.19746 A37 1.98633 -0.00000 0.00000 -0.00000 0.00000 1.98633 A38 2.09941 -0.00000 -0.00001 -0.00001 -0.00001 2.09939 A39 2.23904 0.00000 -0.00001 0.00001 0.00000 2.23905 A40 2.02957 -0.00000 -0.00001 -0.00001 -0.00002 2.02955 A41 2.01426 0.00000 0.00001 0.00001 0.00001 2.01428 A42 1.98529 -0.00000 -0.00000 -0.00001 -0.00001 1.98528 A43 2.14190 0.00000 0.00001 -0.00000 0.00001 2.14190 A44 2.15596 -0.00000 -0.00001 0.00001 0.00000 2.15596 A45 1.93431 -0.00000 -0.00000 -0.00001 -0.00001 1.93430 A46 1.93559 -0.00000 0.00001 -0.00001 0.00000 1.93559 A47 1.93732 0.00000 -0.00001 0.00003 0.00001 1.93733 A48 1.90063 0.00000 -0.00001 0.00002 0.00001 1.90064 A49 1.85817 -0.00000 0.00001 -0.00000 0.00001 1.85817 A50 1.89563 -0.00000 0.00001 -0.00003 -0.00002 1.89561 A51 1.78267 0.00000 -0.00004 0.00001 -0.00003 1.78263 A52 1.91719 0.00000 -0.00003 0.00001 -0.00002 1.91717 A53 1.95669 -0.00000 0.00004 -0.00001 0.00003 1.95672 A54 1.93085 0.00000 -0.00002 0.00000 -0.00001 1.93084 A55 1.98648 -0.00000 0.00003 -0.00000 0.00003 1.98651 A56 1.88850 -0.00000 0.00001 -0.00000 0.00001 1.88851 A57 1.78178 0.00000 0.00001 0.00000 0.00002 1.78180 A58 1.85840 0.00000 -0.00001 0.00003 0.00002 1.85841 A59 1.95444 -0.00000 -0.00000 -0.00001 -0.00001 1.95443 A60 1.96440 -0.00000 -0.00000 0.00001 0.00001 1.96441 A61 1.96126 0.00000 0.00001 -0.00001 -0.00000 1.96125 A62 1.93598 -0.00000 -0.00001 -0.00002 -0.00002 1.93596 A63 1.88621 0.00000 0.00001 0.00001 0.00002 1.88623 A64 1.95317 -0.00001 -0.00017 0.00002 -0.00015 1.95303 A65 1.90816 0.00001 0.00023 -0.00007 0.00015 1.90831 D1 1.02050 -0.00002 -0.00023 -0.00049 -0.00072 1.01978 D2 -0.81329 -0.00001 -0.00009 -0.00051 -0.00060 -0.81389 D3 -3.03020 -0.00002 -0.00022 -0.00049 -0.00072 -3.03091 D4 -3.11961 -0.00000 0.00128 -0.00028 0.00100 -3.11861 D5 -1.21735 0.00000 0.00121 -0.00020 0.00101 -1.21634 D6 0.97820 0.00000 0.00129 -0.00026 0.00103 0.97923 D7 -1.86470 -0.00000 -0.00001 0.00023 0.00022 -1.86448 D8 2.59551 0.00000 -0.00014 0.00031 0.00017 2.59568 D9 0.35301 0.00000 -0.00006 0.00028 0.00023 0.35324 D10 -2.80435 0.00000 0.00076 0.00034 0.00110 -2.80325 D11 -0.69264 0.00001 0.00079 0.00036 0.00115 -0.69149 D12 1.39057 0.00000 0.00079 0.00034 0.00113 1.39170 D13 1.03739 0.00000 0.00027 -0.00014 0.00013 1.03752 D14 3.10697 0.00000 0.00030 -0.00016 0.00015 3.10712 D15 -1.03142 0.00000 0.00027 -0.00015 0.00013 -1.03130 D16 -1.06316 -0.00000 0.00021 -0.00016 0.00005 -1.06311 D17 1.00642 -0.00000 0.00025 -0.00018 0.00007 1.00649 D18 -3.13198 -0.00000 0.00022 -0.00017 0.00005 -3.13193 D19 3.10922 0.00000 0.00023 -0.00015 0.00008 3.10929 D20 -1.10439 -0.00000 0.00026 -0.00016 0.00010 -1.10429 D21 1.04040 -0.00000 0.00023 -0.00015 0.00008 1.04047 D22 2.01943 -0.00000 0.00059 -0.00001 0.00058 2.02001 D23 -0.11669 0.00000 0.00053 0.00002 0.00055 -0.11614 D24 -2.17658 0.00000 0.00056 0.00001 0.00057 -2.17601 D25 -1.65427 -0.00000 -0.00028 -0.00001 -0.00029 -1.65457 D26 2.56614 -0.00000 -0.00028 -0.00004 -0.00032 2.56583 D27 0.44731 -0.00000 -0.00026 -0.00003 -0.00029 0.44701 D28 0.45414 0.00000 -0.00029 -0.00002 -0.00030 0.45384 D29 -1.60863 0.00000 -0.00029 -0.00004 -0.00033 -1.60896 D30 2.55572 0.00000 -0.00027 -0.00004 -0.00030 2.55542 D31 2.48863 -0.00000 -0.00026 -0.00002 -0.00029 2.48835 D32 0.42586 -0.00000 -0.00027 -0.00004 -0.00031 0.42555 D33 -1.69297 -0.00000 -0.00025 -0.00004 -0.00029 -1.69326 D34 -2.42173 0.00000 -0.00054 -0.00002 -0.00056 -2.42229 D35 -0.27525 -0.00000 -0.00054 -0.00002 -0.00056 -0.27581 D36 1.82506 0.00000 -0.00054 -0.00002 -0.00057 1.82450 D37 0.28696 -0.00000 -0.00003 0.00020 0.00016 0.28712 D38 -2.86345 0.00000 -0.00009 0.00021 0.00012 -2.86333 D39 -1.77451 -0.00000 0.00000 0.00020 0.00020 -1.77431 D40 1.35826 0.00000 -0.00005 0.00021 0.00016 1.35842 D41 2.36535 0.00000 0.00001 0.00021 0.00022 2.36557 D42 -0.78506 0.00000 -0.00005 0.00022 0.00018 -0.78489 D43 0.54956 0.00000 0.00034 0.00001 0.00035 0.54991 D44 -1.50011 -0.00000 0.00039 -0.00000 0.00039 -1.49972 D45 2.68276 0.00000 0.00037 0.00001 0.00037 2.68314 D46 2.63910 0.00000 0.00031 0.00002 0.00033 2.63943 D47 0.58943 0.00000 0.00037 0.00001 0.00037 0.58980 D48 -1.51088 0.00000 0.00034 0.00002 0.00036 -1.51052 D49 -1.54363 -0.00000 0.00030 0.00000 0.00031 -1.54333 D50 2.68988 -0.00000 0.00036 -0.00001 0.00035 2.69023 D51 0.58957 -0.00000 0.00033 0.00000 0.00033 0.58991 D52 3.13705 0.00000 -0.00009 0.00007 -0.00002 3.13702 D53 -0.02230 0.00000 -0.00008 0.00002 -0.00006 -0.02236 D54 0.00485 0.00000 -0.00003 0.00005 0.00002 0.00487 D55 3.12869 -0.00000 -0.00002 0.00000 -0.00001 3.12867 D56 3.13110 0.00000 -0.00003 0.00005 0.00002 3.13112 D57 -0.02009 -0.00000 -0.00001 0.00001 -0.00001 -0.02010 D58 -0.01927 0.00000 -0.00009 0.00006 -0.00002 -0.01929 D59 3.11272 0.00000 -0.00007 0.00002 -0.00005 3.11267 D60 0.00447 -0.00000 -0.00002 -0.00002 -0.00004 0.00443 D61 3.13569 -0.00000 0.00002 -0.00008 -0.00007 3.13562 D62 -3.11798 0.00000 -0.00004 0.00004 -0.00000 -3.11798 D63 0.01324 -0.00000 0.00000 -0.00003 -0.00003 0.01321 D64 -3.13899 0.00000 0.00010 -0.00005 0.00005 -3.13894 D65 0.00185 -0.00000 0.00019 -0.00013 0.00006 0.00191 D66 0.01243 0.00000 0.00006 0.00001 0.00007 0.01251 D67 -3.12992 -0.00000 0.00015 -0.00007 0.00008 -3.12984 D68 2.15087 0.00001 -0.00013 0.00041 0.00028 2.15115 D69 0.03765 0.00000 -0.00012 0.00039 0.00028 0.03793 D70 -2.07127 0.00001 -0.00012 0.00042 0.00029 -2.07097 D71 -1.00102 0.00000 -0.00008 0.00034 0.00026 -1.00076 D72 -3.11424 0.00000 -0.00007 0.00033 0.00025 -3.11398 D73 1.06003 0.00000 -0.00008 0.00035 0.00027 1.06030 D74 -0.01953 0.00000 -0.00035 0.00028 -0.00007 -0.01961 D75 -3.13287 -0.00000 0.00010 -0.00007 0.00003 -3.13284 D76 3.12135 0.00000 -0.00026 0.00020 -0.00006 3.12128 D77 0.00801 -0.00000 0.00018 -0.00015 0.00003 0.00805 D78 0.02793 -0.00000 0.00030 -0.00024 0.00005 0.02798 D79 -3.10398 -0.00000 0.00028 -0.00020 0.00008 -3.10390 D80 3.14147 0.00000 -0.00015 0.00010 -0.00004 3.14143 D81 0.00957 0.00000 -0.00016 0.00015 -0.00001 0.00955 D82 -0.59524 -0.00000 -0.00002 0.00000 -0.00002 -0.59526 D83 1.39039 0.00000 -0.00003 0.00004 0.00001 1.39041 D84 -2.69206 -0.00000 -0.00003 0.00002 -0.00002 -2.69208 D85 1.44461 -0.00000 -0.00008 0.00002 -0.00007 1.44455 D86 -2.85294 0.00000 -0.00009 0.00005 -0.00004 -2.85297 D87 -0.65221 -0.00000 -0.00009 0.00003 -0.00006 -0.65227 D88 -2.70796 -0.00000 -0.00006 0.00001 -0.00005 -2.70800 D89 -0.72232 0.00000 -0.00006 0.00005 -0.00001 -0.72234 D90 1.47841 -0.00000 -0.00007 0.00002 -0.00004 1.47836 D91 2.99804 -0.00000 -0.00034 -0.00019 -0.00053 2.99751 D92 1.05971 -0.00001 -0.00035 -0.00021 -0.00056 1.05915 D93 -1.15459 -0.00000 -0.00035 -0.00019 -0.00054 -1.15513 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002047 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-4.316367D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.199976 0.074188 -0.036491 2 8 0 0.186584 0.300243 1.544359 3 6 0 1.395870 0.325444 2.327399 4 6 0 1.014819 0.072055 3.780014 5 8 0 0.362338 -1.201353 3.906265 6 6 0 1.128466 -2.086660 4.700565 7 7 0 1.093847 -3.430511 4.087235 8 6 0 0.696132 -3.640006 2.779223 9 6 0 0.662656 -4.863093 2.198020 10 6 0 1.059930 -6.027338 2.986306 11 8 0 1.081612 -7.185250 2.594229 12 7 0 1.441178 -5.716892 4.307215 13 6 0 1.500020 -4.476201 4.912012 14 8 0 1.882521 -4.301899 6.061883 15 1 0 1.731814 -6.497112 4.885761 16 6 0 0.223190 -5.088776 0.779453 17 1 0 1.007798 -5.593855 0.203990 18 1 0 -0.020064 -4.140806 0.290751 19 1 0 -0.658457 -5.739030 0.740024 20 1 0 0.394031 -2.742309 2.255950 21 6 0 2.534464 -1.474986 4.781873 22 6 0 2.236826 0.027028 4.714759 23 8 0 1.808725 0.554582 5.964105 24 1 0 2.520524 0.416640 6.608895 25 1 0 3.083699 0.604383 4.313768 26 1 0 3.128200 -1.790221 3.915666 27 1 0 3.063807 -1.779832 5.687662 28 1 0 0.685949 -2.186075 5.695260 29 1 0 0.314269 0.842899 4.115326 30 1 0 2.090033 -0.440362 1.965981 31 1 0 1.864309 1.310602 2.223247 32 8 0 0.938459 -1.364299 -0.120113 33 1 0 1.054279 -1.659358 -1.038558 34 8 0 1.354056 1.058174 -0.625427 35 1 0 0.935900 1.806288 -1.084177 36 8 0 -1.114220 0.225879 -0.683394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596986 0.000000 3 C 2.661065 1.440889 0.000000 4 C 3.902522 2.395036 1.522989 0.000000 5 O 4.147130 2.804332 2.427368 1.436398 0.000000 6 C 5.288767 4.067689 3.394359 2.349550 1.414791 7 N 5.485164 4.605200 4.158778 3.516901 2.353083 8 C 4.687179 4.160539 4.051983 3.857789 2.707152 9 C 5.439104 5.226275 5.241684 5.194459 4.051744 10 C 6.863340 6.548299 6.395690 6.150983 4.962166 11 O 7.771577 7.611564 7.522000 7.353844 6.168129 12 N 7.344724 6.738939 6.358581 5.828519 4.659909 13 C 6.847177 5.990044 5.454069 4.712056 3.609775 14 O 7.692286 6.668129 5.966197 5.009122 4.070753 15 H 8.352070 7.730248 7.294199 6.700053 5.556972 16 C 5.227093 5.443156 5.751964 6.021978 4.990829 17 H 5.730368 6.100112 6.300600 6.700039 5.780790 18 H 4.233400 4.619215 5.108834 5.567237 4.675314 19 H 5.927342 6.150924 6.596807 6.768316 5.626510 20 H 3.636701 3.131536 3.227986 3.260183 2.258117 21 C 5.573724 4.375554 3.249982 2.388802 2.357900 22 C 5.169657 3.785443 2.548675 1.539181 2.382496 23 O 6.231052 4.714890 3.667232 2.373473 3.067580 24 H 7.047224 5.577665 4.427682 3.223112 3.818360 25 H 5.246114 4.019379 2.621495 2.201938 3.291284 26 H 5.260234 4.318130 3.162214 2.820080 2.827870 27 H 6.663696 5.456380 4.301810 3.356629 3.287240 28 H 6.180447 4.864270 4.260775 2.979173 2.067585 29 H 4.223927 2.630713 2.152743 1.094260 2.055476 30 H 2.801245 2.085517 1.094962 2.170108 2.707164 31 H 3.066780 2.072795 1.095819 2.163135 3.376149 32 O 1.619135 2.471130 3.009114 4.156913 4.070649 33 H 2.176960 3.356246 3.922472 5.120350 5.013963 34 O 1.626953 2.577871 3.042667 4.527186 5.159961 35 H 2.153927 3.120713 3.747442 5.164702 5.854860 36 O 1.472618 2.580795 3.921140 4.947572 5.028139 6 7 8 9 10 6 C 0.000000 7 N 1.477602 0.000000 8 C 2.508257 1.383098 0.000000 9 C 3.766735 2.409844 1.354570 0.000000 10 C 4.297944 2.820763 2.423755 1.461057 0.000000 11 O 5.516744 4.040703 3.570935 2.392681 1.222684 12 N 3.664846 2.323052 2.683899 2.404948 1.409442 13 C 2.427481 1.392373 2.427808 2.866465 2.511583 14 O 2.707225 2.297948 3.552673 4.090532 3.621184 15 H 4.455380 3.232443 3.697728 3.322209 2.068827 16 C 5.020692 3.801225 2.514297 1.502131 2.539928 17 H 5.703873 4.446015 3.247535 2.151579 2.816364 18 H 4.998510 4.019777 2.637466 2.150693 3.462861 19 H 5.676160 4.427601 3.224771 2.153685 2.842843 20 H 2.635416 2.077732 1.082100 2.138513 3.430489 21 C 1.535443 2.526257 3.475253 4.653948 5.110990 22 C 2.386701 3.695235 4.423480 5.720600 6.405308 23 O 3.005902 4.462584 5.382927 6.696870 7.262895 24 H 3.441810 4.816092 5.869512 7.126224 7.535339 25 H 3.348771 4.504575 5.105893 6.342802 7.059570 26 H 2.168613 2.618889 3.260087 4.297878 4.805685 27 H 2.194094 3.027681 4.186306 5.239239 5.417948 28 H 1.093216 2.073825 3.258419 4.404277 4.715252 29 H 3.096408 4.344026 4.693339 6.029575 7.002203 30 H 3.333596 3.799091 3.583580 4.653149 5.772043 31 H 4.268485 5.152301 5.116861 6.289603 7.421229 32 O 4.878201 4.689898 3.693739 4.206110 5.604330 33 H 5.755487 5.423311 4.315865 4.570856 5.939597 34 O 6.189270 6.513461 5.839297 6.596308 7.958366 35 H 6.975341 7.361556 6.681726 7.438287 8.828925 36 O 6.274113 6.403408 5.496558 6.112075 7.569434 11 12 13 14 15 11 O 0.000000 12 N 2.284662 0.000000 13 C 3.589726 1.381506 0.000000 14 O 4.580370 2.296922 1.224292 0.000000 15 H 2.479398 1.013867 2.034330 2.494982 0.000000 16 C 2.902672 3.784591 4.368477 5.592551 4.595772 17 H 2.872496 4.127882 4.863837 6.062112 4.822764 18 H 3.973455 4.555355 4.876393 6.078795 5.453015 19 H 2.925316 4.139301 4.864078 6.069935 4.845123 20 H 4.508539 3.761961 3.359206 4.374135 4.775366 21 C 6.285195 4.406171 3.177153 3.170945 5.086923 22 C 7.605795 5.813069 4.567369 4.547514 6.545890 23 O 8.472883 6.497058 5.148880 4.858025 7.134082 24 H 8.716463 6.639498 5.278326 4.792794 7.168767 25 H 8.224570 6.531190 5.355210 5.345123 7.251621 26 H 5.919548 4.291631 3.295173 3.530792 5.004578 27 H 6.535822 4.476495 3.212082 2.810036 4.966889 28 H 5.896160 3.868296 2.553599 2.458233 4.509342 29 H 8.206932 6.658649 5.507589 5.719917 7.515236 30 H 6.848732 5.808972 5.031422 5.633022 6.733324 31 H 8.539891 7.342182 6.391342 6.799678 8.250268 32 O 6.424298 6.228886 5.943195 6.909256 7.213456 33 H 6.613121 6.722393 6.598680 7.621370 7.678572 34 O 8.854064 8.380934 7.830315 8.586604 9.359393 35 H 9.715949 9.269340 8.702999 9.448398 10.257684 36 O 8.395792 8.170236 7.762240 8.659099 9.182265 16 17 18 19 20 16 C 0.000000 17 H 1.096299 0.000000 18 H 1.093915 1.781960 0.000000 19 H 1.096214 1.756364 1.778683 0.000000 20 H 2.777614 3.566310 2.447299 3.519389 0.000000 21 C 5.866927 6.344510 5.813982 6.686805 3.545116 22 C 6.761125 7.311078 6.483536 7.578166 4.136528 23 O 7.825729 8.463078 7.588022 8.543276 5.159580 24 H 8.340848 8.912754 8.194134 9.079749 5.783516 25 H 7.286011 7.721256 6.952326 8.186224 4.761227 26 H 5.399572 5.721912 5.345730 6.325865 3.337186 27 H 6.565725 6.988892 6.649144 7.349124 4.453170 28 H 5.727564 6.470750 5.790350 6.243820 3.496208 29 H 6.805962 7.563817 6.290983 7.460606 4.039475 30 H 5.147884 5.552868 4.577356 6.093690 2.873929 31 H 6.762385 7.244483 6.083030 7.632929 4.311482 32 O 3.897763 4.242522 2.965900 4.735847 2.800176 33 H 3.969481 4.126300 3.013115 4.768705 3.530226 34 O 6.406055 6.712474 5.454995 7.219186 4.864941 35 H 7.177951 7.511768 6.178367 7.924740 5.669198 36 O 5.672225 6.257772 4.605873 6.149307 4.441250 21 22 23 24 25 21 C 0.000000 22 C 1.532690 0.000000 23 O 2.458356 1.422129 0.000000 24 H 2.629915 1.954491 0.970277 0.000000 25 H 2.201036 1.100603 2.086062 2.370659 0.000000 26 H 1.096454 2.176118 3.381600 3.534542 2.427879 27 H 1.092515 2.212505 2.664795 2.443013 2.751811 28 H 2.181039 2.874791 2.973903 3.312780 3.929934 29 H 3.278131 2.172831 2.394685 3.356657 2.786757 30 H 3.032690 2.792092 4.129654 4.740930 2.755171 31 H 3.841246 2.827359 3.816893 4.523681 2.521097 32 O 5.156447 5.195915 6.438725 7.138222 5.304438 33 H 6.008524 6.110889 7.382954 8.058733 6.155523 34 O 6.086801 5.510002 6.624369 7.355788 5.252926 35 H 6.908886 6.203695 7.211580 7.976560 5.932573 36 O 6.787855 6.356815 7.269175 8.150167 6.537386 26 27 28 29 30 26 H 0.000000 27 H 1.773196 0.000000 28 H 3.047662 2.412322 0.000000 29 H 3.858937 4.112289 3.436426 0.000000 30 H 2.588664 4.073490 4.350458 3.069166 0.000000 31 H 3.751907 4.794971 5.066572 2.490248 1.784099 32 O 4.611278 6.198389 5.878575 4.816667 2.555694 33 H 5.372393 7.021022 6.764422 5.776800 3.403821 34 O 5.646456 7.129699 7.136007 4.858213 3.082639 35 H 6.537545 7.952739 7.871608 5.324413 3.960168 36 O 6.573746 7.878397 7.053039 5.044700 4.210736 31 32 33 34 35 31 H 0.000000 32 O 3.674729 0.000000 33 H 4.485107 0.971605 0.000000 34 O 2.904999 2.509271 2.765054 0.000000 35 H 3.470837 3.313918 3.467967 0.972102 0.000000 36 O 4.300793 2.656961 2.895280 2.605468 2.619410 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.346667 -1.226768 -0.092443 2 8 0 2.702803 0.159349 -0.555569 3 6 0 2.164777 1.109148 0.384947 4 6 0 1.229964 2.039493 -0.376682 5 8 0 0.171526 1.285857 -0.989040 6 6 0 -1.084355 1.639416 -0.441871 7 7 0 -1.885417 0.412384 -0.252136 8 6 0 -1.322402 -0.850908 -0.260287 9 6 0 -2.039093 -1.986605 -0.083069 10 6 0 -3.481868 -1.882745 0.122607 11 8 0 -4.250367 -2.817522 0.297412 12 7 0 -3.964882 -0.558738 0.107479 13 6 0 -3.248915 0.611861 -0.052669 14 8 0 -3.756103 1.725470 -0.013588 15 1 0 -4.961261 -0.442608 0.254681 16 6 0 -1.426237 -3.357927 -0.099771 17 1 0 -1.640906 -3.892197 0.833151 18 1 0 -0.342058 -3.299257 -0.233056 19 1 0 -1.845872 -3.965944 -0.909652 20 1 0 -0.255128 -0.862141 -0.438442 21 6 0 -0.782311 2.393887 0.860868 22 6 0 0.551217 3.076187 0.536359 23 8 0 0.385780 4.253770 -0.243628 24 1 0 -0.156477 4.877653 0.264471 25 1 0 1.146524 3.282853 1.438703 26 1 0 -0.660838 1.680486 1.684588 27 1 0 -1.580831 3.090239 1.127420 28 1 0 -1.640378 2.270223 -1.140471 29 1 0 1.784789 2.546357 -1.172083 30 1 0 1.628751 0.582450 1.181318 31 1 0 2.991420 1.677726 0.825629 32 8 0 2.093187 -1.883126 0.694691 33 1 0 2.316680 -2.749391 1.073704 34 8 0 4.346094 -0.872585 1.141525 35 1 0 5.267514 -0.942561 0.839745 36 8 0 3.974017 -1.998556 -1.178434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3565802 0.1990801 0.1352106 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2007.4902421735 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000055 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1442.84079666 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000016418 0.000013850 -0.000000098 2 8 -0.000000492 0.000024110 -0.000010904 3 6 0.000006112 -0.000024952 0.000005460 4 6 -0.000000966 -0.000001704 0.000002587 5 8 -0.000003504 0.000000877 -0.000000025 6 6 -0.000001446 -0.000007342 -0.000000603 7 7 0.000001609 0.000010205 -0.000005992 8 6 -0.000005777 0.000002296 0.000008215 9 6 0.000008884 -0.000002898 -0.000002574 10 6 -0.000010029 -0.000000415 0.000000717 11 8 0.000002702 -0.000000577 -0.000000137 12 7 0.000015910 0.000007795 -0.000004240 13 6 -0.000003637 -0.000009789 0.000005292 14 8 -0.000001828 0.000000634 0.000000720 15 1 -0.000003189 -0.000000843 0.000000821 16 6 0.000004733 0.000001310 -0.000000351 17 1 -0.000002008 -0.000004316 0.000003557 18 1 0.000000695 0.000000206 0.000000517 19 1 -0.000004663 0.000003205 -0.000001954 20 1 0.000000663 -0.000000363 -0.000000593 21 6 -0.000002683 0.000002611 -0.000005910 22 6 0.000000789 -0.000002649 0.000000365 23 8 0.000001115 0.000006567 -0.000001772 24 1 -0.000001897 -0.000004740 0.000000580 25 1 -0.000001090 0.000001706 -0.000001084 26 1 0.000000719 0.000000106 0.000001249 27 1 0.000000564 -0.000000612 0.000001249 28 1 0.000001874 -0.000001189 -0.000000631 29 1 0.000000131 -0.000000625 0.000000434 30 1 -0.000000989 0.000002701 -0.000001256 31 1 -0.000002498 0.000002303 0.000001384 32 8 0.000012091 -0.000003714 0.000007016 33 1 -0.000002034 -0.000003680 -0.000000764 34 8 -0.000022058 -0.000011755 0.000001221 35 1 -0.000003219 0.000001252 0.000001677 36 8 -0.000001001 0.000000428 -0.000004172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024952 RMS 0.000006102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025220 RMS 0.000003668 Search for a local minimum. Step number 36 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 25 26 28 29 30 31 32 33 34 35 36 DE= -6.10D-08 DEPred=-4.32D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.75D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 1 1 0 0 -1 1 1 -1 -1 0 0 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00135 0.00257 0.00358 0.00487 Eigenvalues --- 0.00496 0.00603 0.00822 0.01190 0.01362 Eigenvalues --- 0.01408 0.01514 0.01563 0.01757 0.02023 Eigenvalues --- 0.02188 0.02442 0.03125 0.03630 0.04178 Eigenvalues --- 0.04396 0.05259 0.05288 0.05378 0.05544 Eigenvalues --- 0.05845 0.05899 0.06155 0.06796 0.06907 Eigenvalues --- 0.07221 0.07366 0.07459 0.07676 0.08171 Eigenvalues --- 0.09174 0.11297 0.11684 0.12459 0.13243 Eigenvalues --- 0.13692 0.14624 0.15295 0.15600 0.15846 Eigenvalues --- 0.15992 0.16010 0.16047 0.16062 0.16282 Eigenvalues --- 0.16933 0.17212 0.18921 0.19489 0.21049 Eigenvalues --- 0.22203 0.23037 0.23125 0.24104 0.25019 Eigenvalues --- 0.25034 0.25116 0.25436 0.26869 0.27498 Eigenvalues --- 0.29365 0.29955 0.30631 0.32362 0.32838 Eigenvalues --- 0.32963 0.34078 0.34103 0.34162 0.34224 Eigenvalues --- 0.34247 0.34275 0.34328 0.34367 0.34470 Eigenvalues --- 0.34597 0.35624 0.36570 0.38735 0.40807 Eigenvalues --- 0.41698 0.42669 0.42871 0.44102 0.44966 Eigenvalues --- 0.45197 0.47361 0.47771 0.48587 0.49684 Eigenvalues --- 0.51952 0.52233 0.53029 0.56480 0.76606 Eigenvalues --- 0.89944 0.91842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.05264681D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.10533 -1.10533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064982 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01787 -0.00000 -0.00000 0.00001 0.00001 3.01787 R2 3.05972 0.00001 0.00009 0.00002 0.00011 3.05983 R3 3.07450 -0.00003 -0.00004 -0.00006 -0.00010 3.07439 R4 2.78284 0.00000 -0.00001 0.00000 -0.00000 2.78284 R5 2.72289 0.00000 -0.00000 0.00001 0.00001 2.72290 R6 2.87803 0.00000 -0.00002 0.00000 -0.00001 2.87802 R7 2.06918 -0.00000 -0.00001 -0.00001 -0.00002 2.06916 R8 2.07080 0.00000 0.00000 0.00000 0.00001 2.07081 R9 2.71440 0.00000 0.00003 0.00000 0.00003 2.71443 R10 2.90863 -0.00000 0.00004 -0.00002 0.00002 2.90865 R11 2.06785 -0.00000 0.00000 -0.00000 0.00000 2.06785 R12 2.67357 0.00000 -0.00001 -0.00000 -0.00002 2.67355 R13 2.79226 -0.00001 -0.00000 -0.00001 -0.00001 2.79225 R14 2.90157 -0.00000 -0.00003 0.00001 -0.00002 2.90155 R15 2.06588 -0.00000 0.00001 -0.00000 0.00000 2.06588 R16 2.61368 -0.00001 -0.00002 -0.00001 -0.00003 2.61365 R17 2.63120 0.00001 0.00002 0.00001 0.00003 2.63123 R18 2.55977 0.00000 0.00000 0.00000 0.00001 2.55977 R19 2.04487 -0.00000 -0.00000 0.00000 -0.00000 2.04487 R20 2.76100 -0.00000 -0.00000 -0.00001 -0.00001 2.76099 R21 2.83862 -0.00000 0.00000 -0.00000 -0.00000 2.83861 R22 2.31054 0.00000 -0.00000 0.00000 -0.00000 2.31053 R23 2.66346 0.00000 0.00002 0.00000 0.00002 2.66348 R24 2.61067 -0.00000 -0.00001 -0.00001 -0.00002 2.61064 R25 1.91593 0.00000 0.00000 -0.00000 0.00000 1.91593 R26 2.31358 0.00000 0.00000 -0.00000 0.00000 2.31358 R27 2.07171 -0.00000 -0.00001 -0.00001 -0.00001 2.07169 R28 2.06720 -0.00000 0.00000 0.00000 0.00000 2.06720 R29 2.07154 0.00000 0.00000 0.00001 0.00001 2.07156 R30 2.89636 -0.00000 -0.00002 -0.00001 -0.00003 2.89634 R31 2.07200 -0.00000 0.00000 -0.00000 -0.00000 2.07200 R32 2.06455 0.00000 0.00001 0.00000 0.00001 2.06457 R33 2.68743 -0.00000 0.00000 -0.00000 -0.00000 2.68743 R34 2.07984 0.00000 0.00000 0.00000 0.00000 2.07984 R35 1.83356 -0.00000 0.00000 -0.00000 0.00000 1.83356 R36 1.83607 0.00000 0.00001 0.00000 0.00001 1.83608 R37 1.83701 0.00000 -0.00001 0.00000 -0.00000 1.83700 A1 1.75250 -0.00001 0.00010 -0.00001 0.00009 1.75259 A2 1.85320 0.00001 0.00003 0.00002 0.00005 1.85325 A3 1.99631 0.00000 -0.00008 0.00001 -0.00007 1.99624 A4 1.76715 0.00001 -0.00017 0.00006 -0.00011 1.76704 A5 2.06674 0.00001 -0.00002 -0.00001 -0.00002 2.06671 A6 1.99514 -0.00001 0.00013 -0.00006 0.00007 1.99521 A7 2.13340 0.00000 0.00004 0.00001 0.00005 2.13345 A8 1.88119 0.00000 0.00005 -0.00000 0.00005 1.88124 A9 1.91819 -0.00000 0.00005 -0.00001 0.00004 1.91823 A10 1.89952 -0.00000 -0.00006 -0.00000 -0.00006 1.89946 A11 1.93593 0.00000 -0.00000 0.00003 0.00002 1.93595 A12 1.92536 -0.00000 -0.00003 -0.00002 -0.00005 1.92531 A13 1.90327 0.00000 -0.00001 0.00001 0.00000 1.90328 A14 1.92302 0.00000 -0.00004 0.00003 -0.00001 1.92301 A15 1.96651 -0.00000 0.00003 -0.00004 -0.00001 1.96650 A16 1.91266 0.00000 -0.00000 0.00001 0.00001 1.91267 A17 1.85598 0.00000 0.00002 0.00000 0.00002 1.85600 A18 1.88259 -0.00000 0.00002 -0.00001 0.00001 1.88259 A19 1.92069 0.00000 -0.00003 0.00001 -0.00002 1.92066 A20 1.93704 -0.00000 -0.00004 0.00000 -0.00004 1.93701 A21 1.90010 0.00000 0.00000 0.00002 0.00002 1.90011 A22 1.85075 -0.00000 -0.00004 0.00001 -0.00003 1.85072 A23 1.92681 0.00000 0.00006 -0.00002 0.00005 1.92685 A24 1.98859 -0.00000 0.00002 -0.00001 0.00000 1.98859 A25 1.86031 -0.00000 -0.00002 -0.00000 -0.00003 1.86028 A26 1.93768 0.00000 -0.00001 0.00001 -0.00000 1.93767 A27 2.13773 -0.00000 -0.00002 0.00001 -0.00001 2.13772 A28 2.01564 0.00000 0.00002 -0.00001 0.00001 2.01565 A29 2.12978 0.00000 -0.00000 -0.00000 -0.00000 2.12978 A30 2.15274 0.00000 0.00001 0.00000 0.00002 2.15276 A31 1.99538 0.00000 0.00003 -0.00000 0.00002 1.99541 A32 2.13492 -0.00000 -0.00004 -0.00000 -0.00004 2.13488 A33 2.07292 0.00000 -0.00001 -0.00000 -0.00001 2.07291 A34 2.15087 -0.00000 0.00000 -0.00001 -0.00001 2.15087 A35 2.05935 0.00000 0.00001 0.00001 0.00002 2.05936 A36 2.19746 0.00000 0.00001 0.00001 0.00002 2.19749 A37 1.98633 -0.00000 0.00000 -0.00000 -0.00000 1.98632 A38 2.09939 -0.00000 -0.00001 -0.00000 -0.00002 2.09938 A39 2.23905 0.00000 0.00000 0.00001 0.00002 2.23906 A40 2.02955 -0.00000 -0.00002 -0.00000 -0.00003 2.02952 A41 2.01428 -0.00000 0.00002 0.00000 0.00002 2.01430 A42 1.98528 -0.00000 -0.00001 -0.00000 -0.00001 1.98527 A43 2.14190 -0.00000 0.00001 -0.00001 -0.00001 2.14190 A44 2.15596 0.00000 0.00000 0.00002 0.00002 2.15598 A45 1.93430 -0.00000 -0.00001 -0.00001 -0.00003 1.93427 A46 1.93559 -0.00000 0.00000 -0.00001 -0.00001 1.93558 A47 1.93733 0.00000 0.00002 0.00002 0.00004 1.93737 A48 1.90064 0.00000 0.00001 0.00003 0.00004 1.90068 A49 1.85817 -0.00000 0.00001 0.00000 0.00001 1.85818 A50 1.89561 -0.00000 -0.00002 -0.00004 -0.00006 1.89555 A51 1.78263 0.00000 -0.00004 0.00002 -0.00002 1.78262 A52 1.91717 0.00000 -0.00002 0.00001 -0.00001 1.91716 A53 1.95672 -0.00000 0.00003 -0.00001 0.00002 1.95674 A54 1.93084 0.00000 -0.00002 0.00001 -0.00001 1.93083 A55 1.98651 -0.00000 0.00003 -0.00001 0.00002 1.98653 A56 1.88851 -0.00000 0.00001 -0.00002 -0.00001 1.88850 A57 1.78180 -0.00000 0.00002 -0.00001 0.00000 1.78180 A58 1.85841 -0.00000 0.00002 -0.00001 0.00001 1.85842 A59 1.95443 -0.00000 -0.00001 -0.00000 -0.00001 1.95442 A60 1.96441 0.00000 0.00001 0.00001 0.00002 1.96443 A61 1.96125 0.00000 -0.00001 0.00001 0.00000 1.96126 A62 1.93596 -0.00000 -0.00003 0.00001 -0.00002 1.93594 A63 1.88623 -0.00000 0.00002 -0.00002 0.00000 1.88623 A64 1.95303 0.00000 -0.00016 0.00002 -0.00015 1.95288 A65 1.90831 -0.00001 0.00017 -0.00002 0.00015 1.90846 D1 1.01978 -0.00001 -0.00080 -0.00058 -0.00137 1.01840 D2 -0.81389 -0.00002 -0.00066 -0.00064 -0.00130 -0.81519 D3 -3.03091 -0.00001 -0.00079 -0.00059 -0.00138 -3.03229 D4 -3.11861 -0.00001 0.00110 -0.00056 0.00054 -3.11807 D5 -1.21634 0.00000 0.00112 -0.00053 0.00059 -1.21576 D6 0.97923 -0.00000 0.00113 -0.00057 0.00057 0.97980 D7 -1.86448 -0.00000 0.00025 0.00014 0.00039 -1.86409 D8 2.59568 0.00001 0.00019 0.00013 0.00032 2.59600 D9 0.35324 0.00000 0.00025 0.00014 0.00039 0.35363 D10 -2.80325 0.00000 0.00122 -0.00003 0.00119 -2.80207 D11 -0.69149 0.00000 0.00127 -0.00000 0.00127 -0.69022 D12 1.39170 0.00000 0.00125 0.00001 0.00126 1.39296 D13 1.03752 0.00000 0.00014 0.00000 0.00014 1.03767 D14 3.10712 0.00000 0.00016 0.00000 0.00017 3.10729 D15 -1.03130 -0.00000 0.00014 -0.00000 0.00014 -1.03116 D16 -1.06311 0.00000 0.00006 -0.00000 0.00005 -1.06306 D17 1.00649 0.00000 0.00008 -0.00000 0.00007 1.00656 D18 -3.13193 -0.00000 0.00005 -0.00001 0.00004 -3.13189 D19 3.10929 -0.00000 0.00009 -0.00002 0.00007 3.10936 D20 -1.10429 -0.00000 0.00011 -0.00002 0.00009 -1.10420 D21 1.04047 -0.00000 0.00008 -0.00002 0.00006 1.04053 D22 2.02001 -0.00000 0.00064 -0.00021 0.00043 2.02043 D23 -0.11614 0.00000 0.00061 -0.00019 0.00042 -0.11572 D24 -2.17601 -0.00000 0.00063 -0.00019 0.00043 -2.17558 D25 -1.65457 -0.00000 -0.00032 0.00009 -0.00023 -1.65480 D26 2.56583 -0.00000 -0.00035 0.00009 -0.00026 2.56556 D27 0.44701 -0.00000 -0.00032 0.00009 -0.00024 0.44678 D28 0.45384 0.00000 -0.00034 0.00011 -0.00023 0.45360 D29 -1.60896 -0.00000 -0.00036 0.00010 -0.00026 -1.60922 D30 2.55542 0.00000 -0.00034 0.00010 -0.00023 2.55518 D31 2.48835 -0.00000 -0.00032 0.00010 -0.00022 2.48812 D32 0.42555 -0.00000 -0.00034 0.00009 -0.00025 0.42530 D33 -1.69326 0.00000 -0.00032 0.00009 -0.00022 -1.69348 D34 -2.42229 0.00000 -0.00062 0.00019 -0.00043 -2.42271 D35 -0.27581 -0.00000 -0.00062 0.00019 -0.00043 -0.27624 D36 1.82450 0.00000 -0.00063 0.00020 -0.00043 1.82407 D37 0.28712 -0.00000 0.00018 -0.00002 0.00016 0.28729 D38 -2.86333 0.00000 0.00013 0.00008 0.00022 -2.86312 D39 -1.77431 0.00000 0.00022 -0.00003 0.00019 -1.77412 D40 1.35842 0.00000 0.00017 0.00007 0.00024 1.35866 D41 2.36557 0.00000 0.00024 -0.00003 0.00021 2.36578 D42 -0.78489 0.00000 0.00019 0.00007 0.00027 -0.78462 D43 0.54991 0.00000 0.00038 -0.00011 0.00027 0.55018 D44 -1.49972 -0.00000 0.00043 -0.00014 0.00029 -1.49943 D45 2.68314 0.00000 0.00041 -0.00012 0.00030 2.68344 D46 2.63943 0.00000 0.00037 -0.00009 0.00027 2.63971 D47 0.58980 -0.00000 0.00041 -0.00012 0.00029 0.59010 D48 -1.51052 0.00000 0.00039 -0.00010 0.00030 -1.51022 D49 -1.54333 0.00000 0.00034 -0.00010 0.00024 -1.54309 D50 2.69023 -0.00000 0.00038 -0.00013 0.00026 2.69049 D51 0.58991 -0.00000 0.00037 -0.00011 0.00026 0.59017 D52 3.13702 0.00000 -0.00003 0.00006 0.00004 3.13706 D53 -0.02236 0.00000 -0.00007 0.00011 0.00004 -0.02231 D54 0.00487 0.00000 0.00002 -0.00004 -0.00002 0.00485 D55 3.12867 0.00000 -0.00002 0.00000 -0.00001 3.12866 D56 3.13112 0.00000 0.00002 0.00003 0.00006 3.13118 D57 -0.02010 0.00000 -0.00001 0.00001 -0.00000 -0.02010 D58 -0.01929 0.00000 -0.00002 0.00014 0.00011 -0.01918 D59 3.11267 0.00000 -0.00006 0.00011 0.00005 3.11272 D60 0.00443 0.00000 -0.00004 0.00004 -0.00001 0.00442 D61 3.13562 -0.00000 -0.00007 -0.00003 -0.00010 3.13552 D62 -3.11798 0.00000 -0.00000 -0.00001 -0.00002 -3.11800 D63 0.01321 -0.00000 -0.00003 -0.00008 -0.00011 0.01310 D64 -3.13894 0.00000 0.00006 -0.00008 -0.00002 -3.13896 D65 0.00191 -0.00000 0.00007 -0.00012 -0.00005 0.00185 D66 0.01251 0.00000 0.00008 -0.00002 0.00006 0.01257 D67 -3.12984 -0.00000 0.00009 -0.00006 0.00003 -3.12980 D68 2.15115 0.00000 0.00031 0.00081 0.00112 2.15227 D69 0.03793 0.00000 0.00031 0.00078 0.00109 0.03902 D70 -2.07097 0.00000 0.00032 0.00082 0.00114 -2.06983 D71 -1.00076 0.00000 0.00029 0.00075 0.00103 -0.99973 D72 -3.11398 0.00000 0.00028 0.00072 0.00100 -3.11298 D73 1.06030 0.00000 0.00030 0.00076 0.00105 1.06135 D74 -0.01961 0.00000 -0.00008 0.00025 0.00017 -0.01944 D75 -3.13284 -0.00000 0.00003 -0.00010 -0.00007 -3.13291 D76 3.12128 0.00000 -0.00007 0.00021 0.00014 3.12142 D77 0.00805 -0.00000 0.00004 -0.00014 -0.00010 0.00794 D78 0.02798 -0.00000 0.00006 -0.00025 -0.00019 0.02778 D79 -3.10390 -0.00000 0.00009 -0.00023 -0.00014 -3.10403 D80 3.14143 0.00000 -0.00005 0.00009 0.00004 3.14147 D81 0.00955 0.00000 -0.00002 0.00012 0.00010 0.00965 D82 -0.59526 -0.00000 -0.00002 0.00000 -0.00002 -0.59528 D83 1.39041 -0.00000 0.00001 -0.00001 0.00000 1.39041 D84 -2.69208 -0.00000 -0.00002 0.00001 -0.00001 -2.69208 D85 1.44455 0.00000 -0.00008 0.00003 -0.00004 1.44450 D86 -2.85297 0.00000 -0.00004 0.00002 -0.00002 -2.85300 D87 -0.65227 0.00000 -0.00007 0.00004 -0.00003 -0.65230 D88 -2.70800 -0.00000 -0.00005 0.00001 -0.00004 -2.70804 D89 -0.72234 -0.00000 -0.00002 -0.00001 -0.00002 -0.72236 D90 1.47836 0.00000 -0.00005 0.00002 -0.00003 1.47834 D91 2.99751 -0.00000 -0.00058 -0.00033 -0.00091 2.99660 D92 1.05915 -0.00000 -0.00062 -0.00031 -0.00093 1.05822 D93 -1.15513 -0.00000 -0.00060 -0.00034 -0.00094 -1.15606 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002998 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-5.263253D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.199779 0.074227 -0.036263 2 8 0 0.186621 0.301266 1.544450 3 6 0 1.395924 0.326094 2.327487 4 6 0 1.014944 0.072187 3.780022 5 8 0 0.362564 -1.201332 3.905859 6 6 0 1.128552 -2.086627 4.700293 7 7 0 1.093865 -3.430537 4.087111 8 6 0 0.696407 -3.640107 2.779049 9 6 0 0.662822 -4.863250 2.197959 10 6 0 1.059707 -6.027478 2.986455 11 8 0 1.081245 -7.185446 2.594540 12 7 0 1.440798 -5.716943 4.307402 13 6 0 1.499636 -4.476225 4.912117 14 8 0 1.881861 -4.301861 6.062071 15 1 0 1.731102 -6.497176 4.886097 16 6 0 0.223508 -5.088992 0.779355 17 1 0 1.007685 -5.595263 0.204366 18 1 0 -0.018477 -4.140931 0.290199 19 1 0 -0.658935 -5.738176 0.739892 20 1 0 0.394594 -2.742428 2.255580 21 6 0 2.534578 -1.475046 4.781600 22 6 0 2.236998 0.026975 4.714713 23 8 0 1.808991 0.554402 5.964146 24 1 0 2.520485 0.415592 6.609086 25 1 0 3.083871 0.604358 4.313755 26 1 0 3.128229 -1.790180 3.915298 27 1 0 3.063987 -1.780058 5.687302 28 1 0 0.685997 -2.185934 5.694983 29 1 0 0.314349 0.842865 4.115626 30 1 0 2.090090 -0.439548 1.965753 31 1 0 1.864339 1.311308 2.223718 32 8 0 0.939184 -1.363889 -0.119307 33 1 0 1.055302 -1.659036 -1.037692 34 8 0 1.353109 1.058440 -0.626137 35 1 0 0.934541 1.806253 -1.084997 36 8 0 -1.114710 0.224679 -0.682855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596989 0.000000 3 C 2.661112 1.440894 0.000000 4 C 3.902375 2.395074 1.522981 0.000000 5 O 4.146550 2.804462 2.427369 1.436415 0.000000 6 C 5.288372 4.067998 3.394542 2.349528 1.414783 7 N 5.484977 4.605928 4.159302 3.517046 2.353085 8 C 4.687099 4.161555 4.052651 3.858049 2.707171 9 C 5.439194 5.227433 5.242471 5.194752 4.051754 10 C 6.863462 6.549402 6.396496 6.151233 4.962156 11 O 7.771806 7.612746 7.522870 7.354115 6.168118 12 N 7.344739 6.739859 6.359274 5.828679 4.659889 13 C 6.847095 5.990793 5.454661 4.712177 3.609766 14 O 7.692154 6.668697 5.966676 5.009151 4.070724 15 H 8.352120 7.731160 7.294919 6.700210 5.556953 16 C 5.227296 5.444411 5.752776 6.022304 4.990818 17 H 5.731817 6.102378 6.302446 6.701146 5.781336 18 H 4.233411 4.620424 5.109342 5.567512 4.675406 19 H 5.926536 6.151190 6.596838 6.767909 5.625812 20 H 3.636488 3.132576 3.228569 3.260493 2.258190 21 C 5.573450 4.375766 3.250124 2.388802 2.357857 22 C 5.169552 3.785479 2.548671 1.539190 2.382538 23 O 6.230974 4.714856 3.667156 2.373486 3.067784 24 H 7.047189 5.577681 4.427724 3.223070 3.818181 25 H 5.246111 4.019325 2.621423 2.201939 3.291263 26 H 5.259911 4.318347 3.162379 2.820050 2.827673 27 H 6.663427 5.456589 4.301937 3.356651 3.287271 28 H 6.179961 4.864408 4.260787 2.978992 2.067611 29 H 4.223993 2.630702 2.152742 1.094262 2.055497 30 H 2.800948 2.085544 1.094954 2.170111 2.707152 31 H 3.067351 2.072758 1.095823 2.163094 3.376135 32 O 1.619194 2.471270 3.008563 4.156058 4.069505 33 H 2.176920 3.356315 3.921887 5.119486 5.012791 34 O 1.626898 2.577878 3.043363 4.527835 5.160110 35 H 2.153981 3.120635 3.748172 5.165449 5.855029 36 O 1.472616 2.580739 3.921189 4.947318 5.027140 6 7 8 9 10 6 C 0.000000 7 N 1.477596 0.000000 8 C 2.508232 1.383083 0.000000 9 C 3.766725 2.409846 1.354574 0.000000 10 C 4.297940 2.820765 2.423746 1.461052 0.000000 11 O 5.516738 4.040702 3.570935 2.392687 1.222682 12 N 3.664840 2.323045 2.683883 2.404951 1.409455 13 C 2.427499 1.392389 2.427808 2.866479 2.511593 14 O 2.707245 2.297958 3.552668 4.090547 3.621202 15 H 4.455394 3.232449 3.697714 3.322202 2.068823 16 C 5.020663 3.801216 2.514295 1.502129 2.539936 17 H 5.704252 4.446254 3.247848 2.151554 2.815943 18 H 4.998477 4.019764 2.637472 2.150688 3.462851 19 H 5.675712 4.427345 3.224439 2.153717 2.843321 20 H 2.635411 2.077734 1.082099 2.138492 3.430467 21 C 1.535432 2.526246 3.475137 4.653880 5.111011 22 C 2.386666 3.695271 4.423540 5.720697 6.405411 23 O 3.005887 4.462556 5.382991 6.696926 7.262866 24 H 3.441230 4.815424 5.868998 7.125666 7.534619 25 H 3.348744 4.504650 5.105957 6.342934 7.059761 26 H 2.168595 2.618956 3.259916 4.297818 4.805854 27 H 2.194101 3.027553 4.186067 5.239006 5.417776 28 H 1.093218 2.073800 3.258435 4.404286 4.715214 29 H 3.096237 4.344010 4.693553 6.029811 7.002300 30 H 3.333936 3.799821 3.584324 4.654046 5.773083 31 H 4.268579 5.152763 5.117516 6.290427 7.422061 32 O 4.877167 4.689234 3.693316 4.206141 5.604405 33 H 5.754362 5.422482 4.315202 4.570608 5.939450 34 O 6.189727 6.514049 5.839768 6.596849 7.959092 35 H 6.975797 7.362069 6.682096 7.438676 8.829481 36 O 6.273169 6.402421 5.495589 6.111115 7.568448 11 12 13 14 15 11 O 0.000000 12 N 2.284661 0.000000 13 C 3.589721 1.381493 0.000000 14 O 4.580373 2.296923 1.224292 0.000000 15 H 2.479367 1.013868 2.034330 2.495005 0.000000 16 C 2.902711 3.784605 4.368491 5.592566 4.595775 17 H 2.871764 4.127626 4.863865 6.062159 4.822384 18 H 3.973469 4.555350 4.876394 6.078790 5.452999 19 H 2.926182 4.139621 4.864095 6.069945 4.845552 20 H 4.508524 3.761947 3.359219 4.374147 4.775354 21 C 6.285227 4.406235 3.177296 3.171204 5.087071 22 C 7.605913 5.813125 4.567436 4.547562 6.545980 23 O 8.472845 6.496932 5.148754 4.857797 7.133934 24 H 8.715720 6.638633 5.277471 4.791809 7.167857 25 H 8.224796 6.531353 5.355386 5.345318 7.251851 26 H 5.919750 4.291926 3.295572 3.531375 5.005020 27 H 6.535646 4.476374 3.212074 2.810226 4.966862 28 H 5.896108 3.868220 2.553492 2.458046 4.509252 29 H 8.207046 6.658584 5.507451 5.719611 7.515119 30 H 6.849838 5.809973 5.032341 5.633884 6.734400 31 H 8.540819 7.342849 6.391873 6.800069 8.250966 32 O 6.424615 6.228679 5.942724 6.908673 7.213310 33 H 6.613244 6.721997 6.598047 7.620654 7.678254 34 O 8.854848 8.381724 7.831107 8.587464 9.360285 35 H 9.716542 9.269991 8.703691 9.449183 10.258432 36 O 8.394850 8.169220 7.761251 8.658120 9.181243 16 17 18 19 20 16 C 0.000000 17 H 1.096291 0.000000 18 H 1.093915 1.781981 0.000000 19 H 1.096222 1.756369 1.778652 0.000000 20 H 2.777566 3.566794 2.447276 3.518770 0.000000 21 C 5.866824 6.344971 5.813581 6.686420 3.544935 22 C 6.761235 7.311908 6.483435 7.577770 4.136590 23 O 7.825836 8.463777 7.588113 8.542835 5.159754 24 H 8.340402 8.912877 8.193690 9.078822 5.783210 25 H 7.286144 7.722236 6.952074 8.185892 4.761226 26 H 5.399417 5.722445 5.345010 6.325543 3.336794 27 H 6.565463 6.989045 6.648611 7.348722 4.452924 28 H 5.727569 6.471003 5.790508 6.243412 3.496297 29 H 6.806312 7.564929 6.291493 7.460091 4.039868 30 H 5.148689 5.554771 4.577529 6.093877 2.874363 31 H 6.763309 7.246541 6.083617 7.633078 4.312069 32 O 3.898228 4.244288 2.965936 4.735673 2.799471 33 H 3.969652 4.127815 3.012656 4.768416 3.529294 34 O 6.406429 6.714224 5.454757 7.218611 4.865146 35 H 7.178147 7.513338 6.178059 7.923875 5.669348 36 O 5.671331 6.258070 4.605118 6.147161 4.440285 21 22 23 24 25 21 C 0.000000 22 C 1.532675 0.000000 23 O 2.458363 1.422129 0.000000 24 H 2.629527 1.954491 0.970278 0.000000 25 H 2.201028 1.100606 2.086049 2.370987 0.000000 26 H 1.096453 2.176099 3.381601 3.534300 2.427869 27 H 1.092521 2.212512 2.664838 2.442531 2.751812 28 H 2.181028 2.874630 2.973719 3.311928 3.929799 29 H 3.278056 2.172823 2.394617 3.356627 2.786825 30 H 3.032956 2.792133 4.129660 4.740996 2.755078 31 H 3.841322 2.827268 3.816644 4.523748 2.520971 32 O 5.155243 5.194860 6.437763 7.137110 5.303368 33 H 6.007186 6.109763 7.381944 8.057547 6.154351 34 O 6.087532 5.510885 6.625232 7.356933 5.253975 35 H 6.909704 6.204745 7.212642 7.977974 5.933860 36 O 6.787241 6.356632 7.269069 8.150061 6.537457 26 27 28 29 30 26 H 0.000000 27 H 1.773196 0.000000 28 H 3.047687 2.412392 0.000000 29 H 3.858883 4.112226 3.436002 0.000000 30 H 2.588950 4.073741 4.350689 3.069168 0.000000 31 H 3.752078 4.795010 5.066446 2.490226 1.784098 32 O 4.609955 6.197152 5.877570 4.816102 2.554695 33 H 5.370879 7.019616 6.763352 5.776263 3.402738 34 O 5.647151 7.130476 7.136355 4.858993 3.083019 35 H 6.538314 7.953628 7.871942 5.325339 3.960555 36 O 6.573066 7.877778 7.051980 5.044778 4.210352 31 32 33 34 35 31 H 0.000000 32 O 3.674555 0.000000 33 H 4.484895 0.971611 0.000000 34 O 2.906367 2.509160 2.764551 0.000000 35 H 3.472332 3.313967 3.467716 0.972099 0.000000 36 O 4.301588 2.656993 2.895383 2.605476 2.619642 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.346491 -1.226959 -0.092622 2 8 0 2.703624 0.159684 -0.555569 3 6 0 2.165386 1.109371 0.384947 4 6 0 1.230250 2.039449 -0.376596 5 8 0 0.171847 1.285523 -0.988694 6 6 0 -1.084037 1.639301 -0.441696 7 7 0 -1.885335 0.412422 -0.252009 8 6 0 -1.322507 -0.850939 -0.259853 9 6 0 -2.039397 -1.986528 -0.082716 10 6 0 -3.482210 -1.882445 0.122541 11 8 0 -4.250911 -2.817079 0.297209 12 7 0 -3.965023 -0.558353 0.107202 13 6 0 -3.248881 0.612119 -0.052982 14 8 0 -3.755922 1.725806 -0.014230 15 1 0 -4.961441 -0.442096 0.254052 16 6 0 -1.426719 -3.357932 -0.099215 17 1 0 -1.642628 -3.892519 0.833231 18 1 0 -0.342373 -3.299361 -0.231174 19 1 0 -1.845410 -3.965593 -0.909862 20 1 0 -0.255183 -0.862373 -0.437689 21 6 0 -0.781988 2.393751 0.861041 22 6 0 0.551480 3.076112 0.536480 23 8 0 0.385982 4.253705 -0.243479 24 1 0 -0.156983 4.877233 0.264301 25 1 0 1.146824 3.282797 1.438799 26 1 0 -0.660427 1.680327 1.684727 27 1 0 -1.580540 3.090045 1.127670 28 1 0 -1.639912 2.270178 -1.140353 29 1 0 1.784825 2.546363 -1.172142 30 1 0 1.629624 0.582590 1.181431 31 1 0 2.991936 1.678218 0.825465 32 8 0 2.092855 -1.882267 0.695261 33 1 0 2.316127 -2.748464 1.074577 34 8 0 4.346743 -0.873644 1.140853 35 1 0 5.268008 -0.944073 0.838712 36 8 0 3.972585 -1.999343 -1.178912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3565924 0.1990738 0.1352087 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2007.4858759292 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000006 -0.000010 0.000052 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1442.84079673 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000001804 -0.000020864 0.000011757 2 8 0.000003890 0.000002590 -0.000014572 3 6 0.000006723 -0.000009745 0.000002994 4 6 -0.000005635 -0.000005820 0.000003564 5 8 -0.000002218 0.000006896 -0.000004810 6 6 0.000001215 -0.000018004 0.000002443 7 7 0.000000084 0.000011141 0.000003403 8 6 -0.000006300 -0.000001254 -0.000004870 9 6 0.000007109 -0.000000885 0.000002236 10 6 -0.000007892 0.000001048 0.000005650 11 8 0.000002024 -0.000000986 -0.000001556 12 7 0.000009757 -0.000001257 -0.000007909 13 6 0.000001025 0.000002392 0.000002701 14 8 -0.000002788 -0.000001025 -0.000000557 15 1 -0.000002072 0.000000846 0.000001462 16 6 0.000003626 0.000000398 -0.000001348 17 1 -0.000001232 -0.000002470 0.000002080 18 1 -0.000000208 0.000000474 0.000000830 19 1 -0.000002306 0.000001599 -0.000000866 20 1 0.000001355 0.000001865 0.000001835 21 6 -0.000000470 -0.000000208 -0.000003269 22 6 0.000001784 0.000002743 -0.000000784 23 8 -0.000001739 -0.000001493 0.000001213 24 1 -0.000000205 0.000000958 -0.000000679 25 1 -0.000000509 0.000000445 -0.000000233 26 1 0.000000772 -0.000000031 0.000000656 27 1 -0.000000382 -0.000000088 0.000000725 28 1 0.000001771 0.000001413 -0.000000457 29 1 0.000001080 0.000000656 -0.000000237 30 1 -0.000002456 0.000000458 -0.000000122 31 1 -0.000001630 0.000001477 0.000000407 32 8 -0.000002723 0.000021836 0.000004355 33 1 -0.000000229 -0.000007498 0.000005485 34 8 0.000003908 0.000005645 -0.000008845 35 1 -0.000008605 -0.000000662 0.000002890 36 8 0.000001671 0.000007409 -0.000005571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021836 RMS 0.000005251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022914 RMS 0.000003896 Search for a local minimum. Step number 37 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 25 26 28 29 30 31 32 33 34 35 36 37 DE= -7.13D-08 DEPred=-5.26D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.90D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 1 1 1 0 0 -1 1 1 -1 -1 0 0 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00139 0.00236 0.00334 0.00433 Eigenvalues --- 0.00489 0.00566 0.00811 0.01183 0.01355 Eigenvalues --- 0.01389 0.01512 0.01563 0.01757 0.01929 Eigenvalues --- 0.02148 0.02435 0.03134 0.03632 0.04175 Eigenvalues --- 0.04394 0.05265 0.05288 0.05378 0.05547 Eigenvalues --- 0.05846 0.05896 0.06155 0.06795 0.06898 Eigenvalues --- 0.07217 0.07366 0.07469 0.07678 0.08184 Eigenvalues --- 0.09178 0.11314 0.11736 0.12486 0.13272 Eigenvalues --- 0.13687 0.14638 0.15287 0.15798 0.15879 Eigenvalues --- 0.15949 0.16015 0.16030 0.16073 0.16301 Eigenvalues --- 0.16915 0.17173 0.18957 0.19184 0.21052 Eigenvalues --- 0.22067 0.23046 0.23110 0.24105 0.24974 Eigenvalues --- 0.25039 0.25222 0.25430 0.26001 0.26885 Eigenvalues --- 0.29335 0.29966 0.30605 0.32333 0.32844 Eigenvalues --- 0.32962 0.34078 0.34101 0.34163 0.34222 Eigenvalues --- 0.34245 0.34275 0.34325 0.34366 0.34469 Eigenvalues --- 0.34597 0.35667 0.36574 0.38813 0.40815 Eigenvalues --- 0.41645 0.42681 0.42836 0.44140 0.44966 Eigenvalues --- 0.45191 0.47438 0.47843 0.48313 0.50604 Eigenvalues --- 0.52096 0.52851 0.53158 0.56570 0.76619 Eigenvalues --- 0.89969 0.91842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.21107198D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.03662 -2.00000 0.96338 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047118 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01787 -0.00001 0.00001 -0.00002 -0.00001 3.01786 R2 3.05983 -0.00001 0.00004 -0.00004 -0.00001 3.05983 R3 3.07439 0.00000 -0.00007 0.00002 -0.00005 3.07434 R4 2.78284 0.00000 0.00000 0.00001 0.00001 2.78285 R5 2.72290 0.00000 0.00001 0.00000 0.00002 2.72291 R6 2.87802 0.00000 0.00000 0.00001 0.00001 2.87803 R7 2.06916 -0.00000 -0.00001 -0.00000 -0.00001 2.06915 R8 2.07081 0.00000 0.00000 0.00000 0.00001 2.07081 R9 2.71443 -0.00000 0.00001 -0.00001 -0.00001 2.71443 R10 2.90865 -0.00000 -0.00001 0.00002 0.00000 2.90865 R11 2.06785 -0.00000 -0.00000 -0.00000 -0.00000 2.06785 R12 2.67355 0.00001 -0.00000 0.00003 0.00003 2.67358 R13 2.79225 -0.00001 -0.00001 -0.00003 -0.00004 2.79221 R14 2.90155 0.00000 0.00000 -0.00000 0.00000 2.90155 R15 2.06588 -0.00000 -0.00000 -0.00000 -0.00001 2.06588 R16 2.61365 0.00000 -0.00002 0.00001 -0.00001 2.61364 R17 2.63123 -0.00000 0.00001 0.00001 0.00002 2.63125 R18 2.55977 -0.00000 0.00001 -0.00000 0.00000 2.55978 R19 2.04487 0.00000 -0.00000 -0.00000 -0.00000 2.04487 R20 2.76099 -0.00000 -0.00001 0.00000 -0.00001 2.76098 R21 2.83861 -0.00000 -0.00000 0.00000 -0.00000 2.83861 R22 2.31053 0.00000 0.00000 0.00000 0.00000 2.31053 R23 2.66348 -0.00000 0.00001 -0.00001 -0.00000 2.66348 R24 2.61064 0.00000 -0.00001 0.00001 -0.00001 2.61064 R25 1.91593 -0.00000 -0.00000 0.00000 0.00000 1.91593 R26 2.31358 -0.00000 -0.00000 -0.00000 -0.00000 2.31358 R27 2.07169 -0.00000 -0.00001 -0.00000 -0.00001 2.07168 R28 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R29 2.07156 0.00000 0.00001 0.00000 0.00001 2.07157 R30 2.89634 0.00000 -0.00001 0.00001 -0.00000 2.89633 R31 2.07200 0.00000 -0.00000 -0.00000 -0.00000 2.07199 R32 2.06457 0.00000 0.00001 0.00000 0.00001 2.06457 R33 2.68743 0.00000 -0.00000 0.00001 0.00000 2.68744 R34 2.07984 0.00000 0.00000 -0.00000 0.00000 2.07984 R35 1.83356 -0.00000 -0.00000 0.00000 0.00000 1.83356 R36 1.83608 -0.00000 0.00000 -0.00001 -0.00000 1.83607 R37 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A1 1.75259 -0.00002 0.00000 -0.00006 -0.00005 1.75254 A2 1.85325 0.00001 0.00003 0.00003 0.00005 1.85331 A3 1.99624 0.00001 0.00000 0.00001 0.00001 1.99625 A4 1.76704 0.00001 0.00003 0.00000 0.00003 1.76708 A5 2.06671 0.00001 -0.00001 0.00004 0.00003 2.06674 A6 1.99521 -0.00002 -0.00004 -0.00003 -0.00007 1.99514 A7 2.13345 0.00001 0.00002 0.00003 0.00005 2.13350 A8 1.88124 -0.00000 0.00000 0.00001 0.00002 1.88126 A9 1.91823 -0.00000 0.00000 -0.00001 -0.00001 1.91823 A10 1.89946 0.00000 -0.00001 -0.00001 -0.00002 1.89944 A11 1.93595 -0.00000 0.00003 -0.00001 0.00001 1.93597 A12 1.92531 0.00000 -0.00003 0.00001 -0.00002 1.92529 A13 1.90328 0.00000 0.00001 0.00001 0.00002 1.90330 A14 1.92301 -0.00000 0.00002 0.00000 0.00002 1.92303 A15 1.96650 -0.00000 -0.00003 0.00001 -0.00003 1.96647 A16 1.91267 0.00000 0.00001 -0.00001 -0.00000 1.91267 A17 1.85600 0.00000 0.00001 -0.00001 -0.00000 1.85600 A18 1.88259 -0.00000 -0.00001 0.00001 -0.00000 1.88259 A19 1.92066 -0.00000 0.00000 0.00000 0.00001 1.92067 A20 1.93701 -0.00000 -0.00001 0.00000 -0.00000 1.93700 A21 1.90011 -0.00000 0.00002 -0.00000 0.00001 1.90012 A22 1.85072 -0.00000 0.00000 -0.00001 -0.00001 1.85071 A23 1.92685 0.00000 -0.00001 0.00001 0.00000 1.92686 A24 1.98859 0.00000 -0.00001 0.00002 0.00001 1.98860 A25 1.86028 0.00000 -0.00001 0.00001 0.00000 1.86029 A26 1.93767 -0.00000 0.00001 -0.00002 -0.00002 1.93766 A27 2.13772 -0.00000 0.00001 -0.00001 -0.00000 2.13771 A28 2.01565 0.00000 -0.00001 0.00001 0.00001 2.01566 A29 2.12978 0.00000 -0.00000 -0.00000 -0.00000 2.12978 A30 2.15276 -0.00000 0.00001 -0.00001 0.00000 2.15276 A31 1.99541 -0.00000 0.00000 -0.00001 -0.00001 1.99540 A32 2.13488 0.00000 -0.00001 0.00001 0.00000 2.13488 A33 2.07291 0.00000 -0.00000 0.00001 0.00000 2.07291 A34 2.15087 -0.00000 -0.00001 -0.00000 -0.00001 2.15085 A35 2.05936 0.00000 0.00001 -0.00000 0.00001 2.05937 A36 2.19749 -0.00000 0.00001 -0.00001 0.00000 2.19749 A37 1.98632 -0.00000 -0.00000 0.00000 -0.00000 1.98632 A38 2.09938 0.00000 -0.00001 0.00000 -0.00000 2.09937 A39 2.23906 0.00000 0.00001 -0.00000 0.00001 2.23907 A40 2.02952 0.00000 -0.00001 0.00001 0.00000 2.02952 A41 2.01430 -0.00000 0.00000 -0.00000 0.00000 2.01430 A42 1.98527 -0.00000 -0.00001 0.00000 -0.00000 1.98526 A43 2.14190 0.00000 -0.00001 0.00001 0.00000 2.14190 A44 2.15598 -0.00000 0.00002 -0.00002 -0.00000 2.15598 A45 1.93427 -0.00000 -0.00002 -0.00000 -0.00002 1.93425 A46 1.93558 -0.00000 -0.00001 -0.00000 -0.00001 1.93557 A47 1.93737 0.00000 0.00003 0.00001 0.00003 1.93740 A48 1.90068 0.00000 0.00004 0.00001 0.00005 1.90072 A49 1.85818 -0.00000 0.00000 0.00000 0.00001 1.85819 A50 1.89555 -0.00000 -0.00004 -0.00001 -0.00005 1.89550 A51 1.78262 -0.00000 0.00001 -0.00002 -0.00000 1.78261 A52 1.91716 0.00000 0.00001 0.00001 0.00002 1.91718 A53 1.95674 -0.00000 -0.00001 -0.00000 -0.00001 1.95673 A54 1.93083 -0.00000 0.00001 0.00001 0.00001 1.93084 A55 1.98653 0.00000 -0.00000 0.00000 -0.00000 1.98653 A56 1.88850 -0.00000 -0.00002 0.00000 -0.00001 1.88849 A57 1.78180 -0.00000 -0.00001 0.00001 -0.00001 1.78179 A58 1.85842 -0.00000 -0.00001 0.00002 0.00001 1.85843 A59 1.95442 -0.00000 -0.00001 -0.00000 -0.00001 1.95441 A60 1.96443 0.00000 0.00002 -0.00002 -0.00000 1.96443 A61 1.96126 -0.00000 0.00001 0.00000 0.00001 1.96127 A62 1.93594 0.00000 0.00000 -0.00001 -0.00001 1.93594 A63 1.88623 -0.00000 -0.00002 0.00003 0.00001 1.88624 A64 1.95288 0.00001 -0.00001 0.00007 0.00006 1.95293 A65 1.90846 -0.00002 0.00001 -0.00009 -0.00008 1.90838 D1 1.01840 -0.00001 -0.00073 -0.00018 -0.00091 1.01749 D2 -0.81519 -0.00001 -0.00077 -0.00017 -0.00094 -0.81613 D3 -3.03229 -0.00000 -0.00074 -0.00017 -0.00091 -3.03320 D4 -3.11807 -0.00001 -0.00040 -0.00021 -0.00061 -3.11868 D5 -1.21576 0.00000 -0.00036 -0.00020 -0.00056 -1.21632 D6 0.97980 -0.00000 -0.00040 -0.00020 -0.00060 0.97920 D7 -1.86409 -0.00001 0.00019 0.00009 0.00028 -1.86381 D8 2.59600 0.00001 0.00017 0.00014 0.00031 2.59630 D9 0.35363 -0.00000 0.00018 0.00010 0.00029 0.35391 D10 -2.80207 0.00000 0.00017 0.00009 0.00026 -2.80181 D11 -0.69022 0.00000 0.00021 0.00007 0.00028 -0.68994 D12 1.39296 0.00000 0.00021 0.00007 0.00028 1.39325 D13 1.03767 -0.00000 0.00003 -0.00005 -0.00002 1.03764 D14 3.10729 -0.00000 0.00003 -0.00006 -0.00003 3.10726 D15 -1.03116 -0.00000 0.00002 -0.00006 -0.00004 -1.03120 D16 -1.06306 0.00000 0.00001 -0.00004 -0.00003 -1.06309 D17 1.00656 0.00000 0.00001 -0.00004 -0.00004 1.00652 D18 -3.13189 0.00000 -0.00000 -0.00005 -0.00005 -3.13193 D19 3.10936 -0.00000 -0.00000 -0.00005 -0.00005 3.10931 D20 -1.10420 -0.00000 -0.00000 -0.00005 -0.00006 -1.10426 D21 1.04053 -0.00000 -0.00001 -0.00005 -0.00007 1.04047 D22 2.02043 -0.00000 -0.00012 0.00005 -0.00006 2.02037 D23 -0.11572 -0.00000 -0.00009 0.00005 -0.00004 -0.11576 D24 -2.17558 -0.00000 -0.00010 0.00005 -0.00005 -2.17563 D25 -1.65480 0.00000 0.00004 -0.00000 0.00004 -1.65476 D26 2.56556 0.00000 0.00003 0.00001 0.00004 2.56560 D27 0.44678 0.00000 0.00004 -0.00000 0.00004 0.44682 D28 0.45360 0.00000 0.00005 -0.00000 0.00005 0.45365 D29 -1.60922 0.00000 0.00005 0.00000 0.00005 -1.60917 D30 2.55518 0.00000 0.00005 -0.00000 0.00005 2.55524 D31 2.48812 0.00000 0.00005 0.00000 0.00005 2.48817 D32 0.42530 0.00000 0.00004 0.00001 0.00005 0.42535 D33 -1.69348 0.00000 0.00005 0.00001 0.00005 -1.69343 D34 -2.42271 -0.00000 0.00010 -0.00009 0.00001 -2.42270 D35 -0.27624 -0.00000 0.00009 -0.00007 0.00002 -0.27622 D36 1.82407 -0.00000 0.00010 -0.00010 0.00000 1.82407 D37 0.28729 -0.00000 0.00001 0.00003 0.00004 0.28733 D38 -2.86312 -0.00000 0.00011 0.00001 0.00012 -2.86299 D39 -1.77412 0.00000 0.00000 0.00003 0.00004 -1.77408 D40 1.35866 0.00000 0.00010 0.00002 0.00012 1.35878 D41 2.36578 0.00000 0.00001 0.00004 0.00005 2.36583 D42 -0.78462 0.00000 0.00011 0.00003 0.00014 -0.78449 D43 0.55018 0.00000 -0.00005 0.00006 0.00001 0.55019 D44 -1.49943 0.00000 -0.00007 0.00006 -0.00001 -1.49944 D45 2.68344 0.00000 -0.00005 0.00005 -0.00000 2.68344 D46 2.63971 -0.00000 -0.00004 0.00006 0.00002 2.63973 D47 0.59010 -0.00000 -0.00005 0.00006 0.00000 0.59010 D48 -1.51022 -0.00000 -0.00004 0.00005 0.00001 -1.51021 D49 -1.54309 0.00000 -0.00005 0.00007 0.00002 -1.54307 D50 2.69049 0.00000 -0.00007 0.00007 -0.00000 2.69049 D51 0.59017 0.00000 -0.00005 0.00006 0.00001 0.59018 D52 3.13706 0.00000 0.00006 0.00004 0.00010 3.13716 D53 -0.02231 0.00000 0.00010 -0.00002 0.00009 -0.02223 D54 0.00485 0.00000 -0.00004 0.00005 0.00001 0.00486 D55 3.12866 0.00000 0.00000 -0.00000 -0.00000 3.12866 D56 3.13118 -0.00000 0.00004 0.00001 0.00005 3.13122 D57 -0.02010 0.00000 0.00001 0.00001 0.00002 -0.02009 D58 -0.01918 -0.00000 0.00014 -0.00001 0.00013 -0.01905 D59 3.11272 0.00000 0.00010 -0.00001 0.00010 3.11282 D60 0.00442 0.00000 0.00003 -0.00003 0.00000 0.00442 D61 3.13552 -0.00000 -0.00004 -0.00008 -0.00012 3.13541 D62 -3.11800 0.00000 -0.00002 0.00003 0.00002 -3.11798 D63 0.01310 -0.00000 -0.00008 -0.00001 -0.00010 0.01301 D64 -3.13896 0.00000 -0.00007 -0.00000 -0.00007 -3.13903 D65 0.00185 -0.00000 -0.00011 -0.00004 -0.00015 0.00170 D66 0.01257 0.00000 -0.00001 0.00005 0.00004 0.01261 D67 -3.12980 -0.00000 -0.00005 0.00001 -0.00004 -3.12985 D68 2.15227 0.00000 0.00089 0.00005 0.00094 2.15322 D69 0.03902 0.00000 0.00086 0.00005 0.00091 0.03993 D70 -2.06983 0.00000 0.00090 0.00006 0.00096 -2.06887 D71 -0.99973 0.00000 0.00082 0.00000 0.00083 -0.99890 D72 -3.11298 0.00000 0.00079 -0.00000 0.00079 -3.11219 D73 1.06135 0.00000 0.00083 0.00001 0.00084 1.06219 D74 -0.01944 0.00000 0.00024 0.00010 0.00034 -0.01910 D75 -3.13291 -0.00000 -0.00010 -0.00002 -0.00012 -3.13303 D76 3.12142 0.00000 0.00020 0.00006 0.00026 3.12168 D77 0.00794 -0.00000 -0.00014 -0.00006 -0.00019 0.00775 D78 0.02778 -0.00000 -0.00025 -0.00007 -0.00033 0.02746 D79 -3.10403 -0.00000 -0.00022 -0.00007 -0.00029 -3.10433 D80 3.14147 0.00000 0.00008 0.00004 0.00012 3.14159 D81 0.00965 0.00000 0.00012 0.00004 0.00016 0.00981 D82 -0.59528 -0.00000 -0.00000 -0.00004 -0.00004 -0.59531 D83 1.39041 -0.00000 -0.00001 -0.00001 -0.00002 1.39038 D84 -2.69208 -0.00000 0.00001 -0.00004 -0.00003 -2.69211 D85 1.44450 0.00000 0.00002 -0.00003 -0.00001 1.44449 D86 -2.85300 -0.00000 0.00001 -0.00001 0.00000 -2.85300 D87 -0.65230 0.00000 0.00003 -0.00003 -0.00000 -0.65230 D88 -2.70804 0.00000 0.00000 -0.00002 -0.00002 -2.70806 D89 -0.72236 -0.00000 -0.00001 0.00000 -0.00001 -0.72237 D90 1.47834 0.00000 0.00001 -0.00002 -0.00001 1.47833 D91 2.99660 0.00000 -0.00044 0.00015 -0.00029 2.99631 D92 1.05822 0.00000 -0.00042 0.00014 -0.00028 1.05794 D93 -1.15606 0.00000 -0.00045 0.00016 -0.00029 -1.15635 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002790 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.984987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.199947 0.073955 -0.036256 2 8 0 0.186778 0.301309 1.544406 3 6 0 1.396036 0.326155 2.327528 4 6 0 1.014987 0.072217 3.780046 5 8 0 0.362604 -1.201301 3.905860 6 6 0 1.128615 -2.086625 4.700263 7 7 0 1.093936 -3.430504 4.087060 8 6 0 0.696510 -3.640038 2.778986 9 6 0 0.662823 -4.863179 2.197898 10 6 0 1.059552 -6.027447 2.986409 11 8 0 1.080920 -7.185428 2.594521 12 7 0 1.440808 -5.716925 4.307311 13 6 0 1.499583 -4.476236 4.912085 14 8 0 1.881684 -4.301924 6.062086 15 1 0 1.730914 -6.497201 4.886049 16 6 0 0.223403 -5.088879 0.779321 17 1 0 1.007150 -5.596043 0.204548 18 1 0 -0.017677 -4.140715 0.289917 19 1 0 -0.659667 -5.737225 0.739927 20 1 0 0.394798 -2.742330 2.255511 21 6 0 2.534633 -1.475024 4.781578 22 6 0 2.237023 0.026992 4.714762 23 8 0 1.808993 0.554345 5.964220 24 1 0 2.520375 0.415288 6.609231 25 1 0 3.083884 0.604421 4.313844 26 1 0 3.128300 -1.790113 3.915272 27 1 0 3.064048 -1.780068 5.687270 28 1 0 0.686085 -2.185959 5.694959 29 1 0 0.314384 0.842891 4.115636 30 1 0 2.090243 -0.439446 1.965810 31 1 0 1.864402 1.311401 2.223810 32 8 0 0.940469 -1.363598 -0.118994 33 1 0 1.056278 -1.659186 -1.037275 34 8 0 1.352377 1.058939 -0.626531 35 1 0 0.933065 1.806407 -1.085277 36 8 0 -1.114724 0.223253 -0.682757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596983 0.000000 3 C 2.661148 1.440903 0.000000 4 C 3.902366 2.395100 1.522988 0.000000 5 O 4.146446 2.804499 2.427392 1.436412 0.000000 6 C 5.288209 4.068012 3.394539 2.349533 1.414796 7 N 5.484723 4.605914 4.159291 3.517036 2.353088 8 C 4.686781 4.161517 4.052633 3.858028 2.707171 9 C 5.438842 5.227390 5.242480 5.194742 4.051743 10 C 6.863129 6.549371 6.396531 6.151239 4.962138 11 O 7.771470 7.612716 7.522929 7.354129 6.168092 12 N 7.344427 6.739835 6.359274 5.828679 4.659888 13 C 6.846852 5.990797 5.454688 4.712194 3.609766 14 O 7.691966 6.668725 5.966732 5.009189 4.070722 15 H 8.351829 7.731149 7.294954 6.700227 5.556942 16 C 5.226909 5.444338 5.752791 6.022281 4.990781 17 H 5.732229 6.103031 6.303230 6.701748 5.781775 18 H 4.232871 4.620294 5.109146 5.567423 4.675448 19 H 5.925472 6.150410 6.596284 6.767304 5.625191 20 H 3.636155 3.132519 3.228507 3.260447 2.258198 21 C 5.573296 4.375736 3.250079 2.388795 2.357863 22 C 5.169532 3.785487 2.548655 1.539191 2.382534 23 O 6.231013 4.714909 3.667170 2.373501 3.067764 24 H 7.047226 5.577735 4.427761 3.223070 3.818056 25 H 5.246128 4.019315 2.621396 2.201934 3.291268 26 H 5.259713 4.318287 3.162319 2.820044 2.827696 27 H 6.663275 5.456568 4.301896 3.356652 3.287277 28 H 6.179836 4.864452 4.260791 2.978997 2.067623 29 H 4.224046 2.630745 2.152747 1.094260 2.055493 30 H 2.800905 2.085540 1.094947 2.170122 2.707204 31 H 3.067505 2.072752 1.095826 2.163089 3.376146 32 O 1.619190 2.471206 3.008035 4.155675 4.069363 33 H 2.176952 3.356284 3.921596 5.119184 5.012527 34 O 1.626872 2.577904 3.043903 4.528286 5.160514 35 H 2.153903 3.120496 3.748697 5.165801 5.855184 36 O 1.472621 2.580747 3.921265 4.947231 5.026655 6 7 8 9 10 6 C 0.000000 7 N 1.477576 0.000000 8 C 2.508209 1.383079 0.000000 9 C 3.766703 2.409844 1.354575 0.000000 10 C 4.297924 2.820768 2.423747 1.461049 0.000000 11 O 5.516722 4.040705 3.570936 2.392687 1.222682 12 N 3.664827 2.323049 2.683881 2.404947 1.409454 13 C 2.427494 1.392398 2.427810 2.866479 2.511595 14 O 2.707254 2.297967 3.552671 4.090548 3.621204 15 H 4.455386 3.232454 3.697714 3.322199 2.068823 16 C 5.020631 3.801207 2.514286 1.502129 2.539940 17 H 5.704580 4.446459 3.248106 2.151534 2.815601 18 H 4.998443 4.019748 2.637463 2.150681 3.462839 19 H 5.675306 4.427119 3.224155 2.153744 2.843699 20 H 2.635384 2.077726 1.082098 2.138495 3.430468 21 C 1.535433 2.526235 3.475105 4.653888 5.111071 22 C 2.386662 3.695258 4.423518 5.720707 6.405457 23 O 3.005865 4.462517 5.382953 6.696899 7.262852 24 H 3.441035 4.815204 5.868810 7.125488 7.534433 25 H 3.348749 4.504658 5.105955 6.342982 7.059864 26 H 2.168610 2.618975 3.259903 4.297870 4.805986 27 H 2.194097 3.027533 4.186029 5.239005 5.417830 28 H 1.093215 2.073782 3.258427 4.404257 4.715162 29 H 3.096260 4.344010 4.693539 6.029790 7.002284 30 H 3.333941 3.799836 3.584346 4.654117 5.773188 31 H 4.268581 5.152764 5.117513 6.290462 7.422132 32 O 4.876824 4.688980 3.693235 4.206203 5.604391 33 H 5.753893 5.421973 4.314749 4.570199 5.939003 34 O 6.190265 6.514586 5.840214 6.597300 7.959646 35 H 6.976132 7.362349 6.682234 7.438794 8.829717 36 O 6.272561 6.401505 5.494475 6.109799 7.567134 11 12 13 14 15 11 O 0.000000 12 N 2.284660 0.000000 13 C 3.589722 1.381490 0.000000 14 O 4.580374 2.296919 1.224291 0.000000 15 H 2.479365 1.013868 2.034328 2.495002 0.000000 16 C 2.902723 3.784605 4.368490 5.592567 4.595778 17 H 2.871159 4.127389 4.863884 6.062204 4.822072 18 H 3.973461 4.555335 4.876381 6.078775 5.452984 19 H 2.926850 4.139884 4.864088 6.069920 4.845902 20 H 4.508526 3.761946 3.359221 4.374149 4.775353 21 C 6.285317 4.406258 3.177363 3.171341 5.087154 22 C 7.605984 5.813137 4.567474 4.547644 6.546036 23 O 8.472842 6.496903 5.148735 4.857799 7.133923 24 H 8.715550 6.638399 5.277247 4.791595 7.167643 25 H 8.224943 6.531398 5.355463 5.345452 7.251964 26 H 5.919930 4.291990 3.295697 3.531580 5.005175 27 H 6.535733 4.476387 3.212131 2.810378 4.966945 28 H 5.896041 3.868190 2.553437 2.457956 4.509192 29 H 8.207026 6.658586 5.507463 5.719635 7.515121 30 H 6.849984 5.810007 5.032404 5.633978 6.734487 31 H 8.540923 7.342873 6.391922 6.800153 8.251037 32 O 6.424686 6.228481 5.942464 6.908357 7.213123 33 H 6.612858 6.721437 6.597513 7.620124 7.677714 34 O 8.855419 8.382300 7.831737 8.588167 9.360934 35 H 9.716783 9.270294 8.704074 9.449677 10.258812 36 O 8.393447 8.168063 7.760287 8.657286 9.180074 16 17 18 19 20 16 C 0.000000 17 H 1.096284 0.000000 18 H 1.093916 1.782005 0.000000 19 H 1.096228 1.756372 1.778625 0.000000 20 H 2.777555 3.567227 2.447280 3.518279 0.000000 21 C 5.866839 6.345488 5.813366 6.686169 3.544851 22 C 6.761250 7.312534 6.483264 7.577356 4.136526 23 O 7.825807 8.464282 7.588019 8.542328 5.159703 24 H 8.340252 8.913245 8.193449 9.078261 5.783036 25 H 7.286212 7.723012 6.951834 8.185569 4.761161 26 H 5.399489 5.723099 5.344689 6.325441 3.336698 27 H 6.565475 6.989474 6.648392 7.348561 4.452843 28 H 5.727523 6.471195 5.790581 6.242986 3.496312 29 H 6.806260 7.565475 6.291480 7.459364 4.039844 30 H 5.148794 5.555685 4.577263 6.093542 2.874323 31 H 6.763359 7.247420 6.083399 7.632560 4.312015 32 O 3.898573 4.245317 2.966080 4.735694 2.799452 33 H 3.969445 4.128363 3.012109 4.767947 3.528909 34 O 6.406768 6.715554 5.454661 7.218267 4.865467 35 H 7.178114 7.514347 6.177648 7.923040 5.669357 36 O 5.669833 6.257305 4.603675 6.144787 4.439229 21 22 23 24 25 21 C 0.000000 22 C 1.532674 0.000000 23 O 2.458361 1.422131 0.000000 24 H 2.629411 1.954501 0.970279 0.000000 25 H 2.201032 1.100606 2.086048 2.371100 0.000000 26 H 1.096452 2.176105 3.381604 3.534230 2.427885 27 H 1.092525 2.212513 2.664836 2.442372 2.751814 28 H 2.181015 2.874604 2.973666 3.311647 3.929776 29 H 3.278066 2.172828 2.394656 3.356674 2.786806 30 H 3.032895 2.792104 4.129650 4.740986 2.755040 31 H 3.841296 2.827259 3.816657 4.523852 2.520952 32 O 5.154550 5.194227 6.437262 7.136495 5.302583 33 H 6.006538 6.109278 7.381547 8.057051 6.153827 34 O 6.088214 5.511526 6.625792 7.357633 5.254714 35 H 6.910340 6.205407 7.213205 7.978736 5.934754 36 O 6.786819 6.356566 7.269116 8.150087 6.537555 26 27 28 29 30 26 H 0.000000 27 H 1.773191 0.000000 28 H 3.047687 2.412367 0.000000 29 H 3.858884 4.112251 3.436038 0.000000 30 H 2.588873 4.073675 4.350692 3.069172 0.000000 31 H 3.752049 4.794986 5.066442 2.490193 1.784106 32 O 4.609102 6.196430 5.877332 4.815877 2.553908 33 H 5.370115 7.018922 6.762951 5.776096 3.402259 34 O 5.647918 7.131190 7.136844 4.859244 3.083802 35 H 6.539076 7.954326 7.872203 5.325470 3.961320 36 O 6.572577 7.877352 7.051416 5.044886 4.210213 31 32 33 34 35 31 H 0.000000 32 O 3.673963 0.000000 33 H 4.484655 0.971609 0.000000 34 O 2.906949 2.509173 2.764885 0.000000 35 H 3.473108 3.314014 3.468115 0.972101 0.000000 36 O 4.302022 2.657017 2.895256 2.605402 2.619511 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.346271 -1.227024 -0.092596 2 8 0 2.703674 0.159739 -0.555536 3 6 0 2.165441 1.109495 0.384927 4 6 0 1.230265 2.039517 -0.376647 5 8 0 0.171857 1.285566 -0.988701 6 6 0 -1.084020 1.639306 -0.441628 7 7 0 -1.885269 0.412426 -0.251894 8 6 0 -1.322404 -0.850914 -0.259720 9 6 0 -2.039270 -1.986530 -0.082651 10 6 0 -3.482098 -1.882501 0.122505 11 8 0 -4.250793 -2.817166 0.297034 12 7 0 -3.964926 -0.558412 0.107348 13 6 0 -3.248842 0.612077 -0.052944 14 8 0 -3.755939 1.725742 -0.014308 15 1 0 -4.961373 -0.442197 0.254033 16 6 0 -1.426553 -3.357913 -0.099276 17 1 0 -1.643240 -3.892917 0.832742 18 1 0 -0.342102 -3.299251 -0.230340 19 1 0 -1.844527 -3.965231 -0.910559 20 1 0 -0.255070 -0.862308 -0.437496 21 6 0 -0.781914 2.393778 0.861084 22 6 0 0.551502 3.076191 0.536423 23 8 0 0.385898 4.253753 -0.243563 24 1 0 -0.157283 4.877176 0.264118 25 1 0 1.146895 3.282937 1.438696 26 1 0 -0.660283 1.680384 1.684784 27 1 0 -1.580482 3.090047 1.127746 28 1 0 -1.639951 2.270173 -1.140246 29 1 0 1.784816 2.546415 -1.172219 30 1 0 1.629730 0.582761 1.181466 31 1 0 2.992010 1.678394 0.825351 32 8 0 2.092842 -1.881500 0.696298 33 1 0 2.315743 -2.747927 1.075303 34 8 0 4.347533 -0.873834 1.140060 35 1 0 5.268526 -0.944546 0.837155 36 8 0 3.971333 -2.000010 -1.179061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3565851 0.1990854 0.1352127 Standard basis: 6-31G(d) (6D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 349 symmetry adapted basis functions of A symmetry. 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2007.4981033129 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 349 RedAO= T EigKep= 1.01D-03 NBF= 349 NBsUse= 349 1.00D-06 EigRej= -1.00D+00 NBFU= 349 Initial guess from the checkpoint file: "/scratch/webmo-13362/484746/Gau-9636.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000014 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1442.84079676 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000008531 -0.000025799 0.000011475 2 8 0.000003888 0.000001756 -0.000006764 3 6 0.000001579 -0.000001936 0.000001376 4 6 -0.000003737 -0.000003983 0.000003477 5 8 0.000000842 0.000002404 -0.000003051 6 6 0.000001813 -0.000007471 0.000001346 7 7 0.000000529 0.000001965 0.000004930 8 6 -0.000005356 -0.000003086 -0.000006157 9 6 0.000001584 0.000000891 0.000002824 10 6 0.000000178 0.000000576 0.000003128 11 8 0.000000067 -0.000000510 -0.000001004 12 7 0.000000494 -0.000003419 -0.000004748 13 6 0.000002212 0.000005966 -0.000000119 14 8 -0.000001732 0.000000096 -0.000000773 15 1 -0.000000136 0.000001181 0.000000717 16 6 0.000001886 -0.000000360 -0.000001330 17 1 -0.000000252 -0.000000639 0.000000214 18 1 0.000000050 0.000000368 0.000000128 19 1 -0.000000084 0.000000402 0.000000275 20 1 0.000001420 0.000001507 0.000001437 21 6 0.000000129 -0.000000748 -0.000000004 22 6 0.000003580 0.000003748 0.000001084 23 8 -0.000004301 -0.000003297 -0.000000159 24 1 0.000000625 0.000002185 -0.000002583 25 1 0.000000078 -0.000000235 0.000000159 26 1 -0.000000262 -0.000000122 -0.000000436 27 1 -0.000000724 0.000000650 -0.000000342 28 1 -0.000000364 0.000001863 0.000000035 29 1 0.000000284 0.000000947 0.000000346 30 1 -0.000001124 -0.000000624 -0.000000186 31 1 -0.000000842 0.000000112 0.000000235 32 8 -0.000005294 0.000014605 -0.000002591 33 1 0.000000487 -0.000003658 0.000003834 34 8 0.000011654 0.000010711 -0.000006743 35 1 -0.000003568 0.000000738 0.000000274 36 8 0.000002930 0.000003217 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025799 RMS 0.000004265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015137 RMS 0.000002159 Search for a local minimum. Step number 38 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 25 26 28 29 30 31 32 33 34 35 36 37 38 DE= -3.09D-08 DEPred=-1.98D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 3.11D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 1 1 1 0 0 -1 1 1 -1 -1 0 0 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00139 0.00220 0.00324 0.00434 Eigenvalues --- 0.00488 0.00556 0.00810 0.01216 0.01323 Eigenvalues --- 0.01373 0.01508 0.01561 0.01758 0.01830 Eigenvalues --- 0.02142 0.02430 0.03119 0.03635 0.04172 Eigenvalues --- 0.04395 0.05258 0.05290 0.05380 0.05545 Eigenvalues --- 0.05843 0.05897 0.06157 0.06795 0.06889 Eigenvalues --- 0.07210 0.07364 0.07464 0.07679 0.08163 Eigenvalues --- 0.09157 0.11304 0.11671 0.12274 0.12966 Eigenvalues --- 0.13618 0.13830 0.14827 0.15519 0.15835 Eigenvalues --- 0.15946 0.16006 0.16030 0.16089 0.16322 Eigenvalues --- 0.16924 0.17200 0.18480 0.19033 0.21068 Eigenvalues --- 0.22060 0.23055 0.23221 0.24064 0.24396 Eigenvalues --- 0.25045 0.25082 0.25442 0.25778 0.26895 Eigenvalues --- 0.29345 0.29953 0.30610 0.32322 0.32838 Eigenvalues --- 0.32967 0.34077 0.34103 0.34164 0.34223 Eigenvalues --- 0.34245 0.34274 0.34331 0.34367 0.34464 Eigenvalues --- 0.34597 0.35575 0.36573 0.38759 0.40817 Eigenvalues --- 0.41585 0.42677 0.42903 0.44157 0.44967 Eigenvalues --- 0.45231 0.47391 0.48008 0.48562 0.50807 Eigenvalues --- 0.52085 0.52977 0.53472 0.56635 0.76667 Eigenvalues --- 0.89958 0.91838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.22716897D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31017 -0.32656 0.01639 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013419 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01786 -0.00001 -0.00000 -0.00001 -0.00001 3.01785 R2 3.05983 -0.00001 -0.00000 -0.00002 -0.00002 3.05980 R3 3.07434 0.00002 -0.00001 0.00003 0.00002 3.07436 R4 2.78285 -0.00000 0.00000 -0.00000 0.00000 2.78285 R5 2.72291 -0.00000 0.00000 -0.00000 0.00000 2.72291 R6 2.87803 -0.00000 0.00000 -0.00000 0.00000 2.87803 R7 2.06915 -0.00000 -0.00000 0.00000 -0.00000 2.06915 R8 2.07081 -0.00000 0.00000 -0.00000 0.00000 2.07081 R9 2.71443 -0.00000 -0.00000 -0.00001 -0.00001 2.71442 R10 2.90865 -0.00000 0.00000 -0.00000 -0.00000 2.90864 R11 2.06785 0.00000 -0.00000 0.00000 0.00000 2.06785 R12 2.67358 0.00000 0.00001 0.00000 0.00001 2.67359 R13 2.79221 -0.00000 -0.00001 -0.00001 -0.00002 2.79219 R14 2.90155 0.00000 0.00000 0.00000 0.00000 2.90155 R15 2.06588 -0.00000 -0.00000 0.00000 -0.00000 2.06588 R16 2.61364 0.00000 -0.00000 0.00001 0.00001 2.61365 R17 2.63125 -0.00000 0.00000 -0.00001 -0.00001 2.63125 R18 2.55978 -0.00000 0.00000 -0.00000 -0.00000 2.55977 R19 2.04487 0.00000 -0.00000 -0.00000 -0.00000 2.04487 R20 2.76098 0.00000 -0.00000 0.00000 -0.00000 2.76098 R21 2.83861 0.00000 -0.00000 0.00000 0.00000 2.83861 R22 2.31053 0.00000 0.00000 0.00000 0.00000 2.31054 R23 2.66348 -0.00000 -0.00000 -0.00000 -0.00001 2.66348 R24 2.61064 0.00000 -0.00000 0.00001 0.00000 2.61064 R25 1.91593 -0.00000 0.00000 -0.00000 -0.00000 1.91593 R26 2.31358 -0.00000 -0.00000 -0.00000 -0.00000 2.31357 R27 2.07168 -0.00000 -0.00000 0.00000 -0.00000 2.07167 R28 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R29 2.07157 -0.00000 0.00000 -0.00000 0.00000 2.07157 R30 2.89633 0.00000 -0.00000 0.00000 0.00000 2.89634 R31 2.07199 0.00000 -0.00000 0.00000 0.00000 2.07199 R32 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R33 2.68744 -0.00000 0.00000 -0.00000 -0.00000 2.68743 R34 2.07984 -0.00000 0.00000 -0.00000 -0.00000 2.07984 R35 1.83356 -0.00000 0.00000 -0.00000 -0.00000 1.83356 R36 1.83607 -0.00000 -0.00000 -0.00000 -0.00000 1.83607 R37 1.83700 0.00000 0.00000 0.00000 0.00000 1.83701 A1 1.75254 -0.00000 -0.00002 0.00001 -0.00001 1.75253 A2 1.85331 0.00000 0.00002 -0.00001 0.00001 1.85331 A3 1.99625 0.00000 0.00000 0.00000 0.00001 1.99626 A4 1.76708 0.00000 0.00001 0.00002 0.00003 1.76711 A5 2.06674 0.00000 0.00001 0.00000 0.00001 2.06675 A6 1.99514 -0.00001 -0.00002 -0.00003 -0.00005 1.99509 A7 2.13350 0.00001 0.00001 0.00002 0.00004 2.13354 A8 1.88126 -0.00000 0.00000 -0.00001 -0.00001 1.88125 A9 1.91823 0.00000 -0.00000 0.00000 0.00000 1.91823 A10 1.89944 0.00000 -0.00001 -0.00000 -0.00001 1.89943 A11 1.93597 0.00000 0.00000 -0.00000 0.00000 1.93597 A12 1.92529 0.00000 -0.00000 0.00001 0.00000 1.92529 A13 1.90330 0.00000 0.00001 0.00001 0.00001 1.90331 A14 1.92303 -0.00000 0.00001 -0.00001 -0.00001 1.92303 A15 1.96647 -0.00000 -0.00001 -0.00000 -0.00001 1.96646 A16 1.91267 0.00000 -0.00000 0.00001 0.00001 1.91267 A17 1.85600 0.00000 -0.00000 0.00001 0.00001 1.85601 A18 1.88259 0.00000 -0.00000 0.00001 0.00001 1.88261 A19 1.92067 -0.00000 0.00000 -0.00001 -0.00001 1.92066 A20 1.93700 -0.00000 -0.00000 -0.00001 -0.00001 1.93699 A21 1.90012 -0.00000 0.00000 -0.00001 -0.00001 1.90011 A22 1.85071 0.00000 -0.00000 -0.00001 -0.00001 1.85070 A23 1.92686 -0.00000 0.00000 -0.00001 -0.00001 1.92685 A24 1.98860 0.00000 0.00000 0.00001 0.00001 1.98861 A25 1.86029 0.00000 0.00000 0.00002 0.00002 1.86030 A26 1.93766 -0.00000 -0.00001 -0.00000 -0.00001 1.93765 A27 2.13771 -0.00000 -0.00000 0.00000 0.00000 2.13772 A28 2.01566 -0.00000 0.00000 -0.00001 -0.00000 2.01566 A29 2.12978 0.00000 -0.00000 0.00000 0.00000 2.12978 A30 2.15276 -0.00000 0.00000 -0.00000 -0.00000 2.15275 A31 1.99540 -0.00000 -0.00000 -0.00001 -0.00001 1.99539 A32 2.13488 0.00000 0.00000 0.00001 0.00002 2.13490 A33 2.07291 0.00000 0.00000 0.00000 0.00000 2.07292 A34 2.15085 -0.00000 -0.00000 -0.00000 -0.00000 2.15085 A35 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 A36 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A37 1.98632 -0.00000 -0.00000 -0.00000 -0.00000 1.98632 A38 2.09937 0.00000 -0.00000 0.00000 0.00000 2.09938 A39 2.23907 0.00000 0.00000 0.00000 0.00000 2.23907 A40 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 A41 2.01430 -0.00000 -0.00000 -0.00001 -0.00001 2.01429 A42 1.98526 -0.00000 -0.00000 -0.00000 -0.00000 1.98526 A43 2.14190 -0.00000 0.00000 -0.00000 -0.00000 2.14190 A44 2.15598 0.00000 -0.00000 0.00000 0.00000 2.15598 A45 1.93425 0.00000 -0.00001 0.00001 0.00000 1.93425 A46 1.93557 -0.00000 -0.00000 -0.00000 -0.00000 1.93556 A47 1.93740 -0.00000 0.00001 -0.00001 0.00000 1.93741 A48 1.90072 0.00000 0.00001 0.00000 0.00001 1.90074 A49 1.85819 0.00000 0.00000 -0.00000 0.00000 1.85819 A50 1.89550 0.00000 -0.00001 0.00000 -0.00001 1.89548 A51 1.78261 -0.00000 -0.00000 -0.00000 -0.00000 1.78261 A52 1.91718 0.00000 0.00001 -0.00000 0.00000 1.91718 A53 1.95673 0.00000 -0.00000 0.00000 -0.00000 1.95672 A54 1.93084 -0.00000 0.00000 0.00000 0.00001 1.93085 A55 1.98653 0.00000 -0.00000 -0.00000 -0.00001 1.98652 A56 1.88849 0.00000 -0.00000 0.00001 0.00000 1.88849 A57 1.78179 -0.00000 -0.00000 -0.00001 -0.00001 1.78179 A58 1.85843 -0.00000 0.00000 -0.00002 -0.00002 1.85842 A59 1.95441 0.00000 -0.00000 0.00000 0.00000 1.95441 A60 1.96443 0.00000 -0.00000 0.00000 0.00000 1.96443 A61 1.96127 -0.00000 0.00000 0.00001 0.00001 1.96128 A62 1.93594 0.00000 -0.00000 0.00001 0.00001 1.93594 A63 1.88624 -0.00000 0.00000 -0.00002 -0.00002 1.88623 A64 1.95293 0.00001 0.00002 0.00004 0.00006 1.95299 A65 1.90838 -0.00001 -0.00003 -0.00003 -0.00005 1.90833 D1 1.01749 -0.00000 -0.00026 -0.00002 -0.00028 1.01721 D2 -0.81613 -0.00001 -0.00027 -0.00005 -0.00032 -0.81645 D3 -3.03320 0.00000 -0.00026 -0.00001 -0.00027 -3.03346 D4 -3.11868 -0.00000 -0.00020 -0.00012 -0.00032 -3.11900 D5 -1.21632 0.00000 -0.00018 -0.00012 -0.00031 -1.21663 D6 0.97920 -0.00000 -0.00020 -0.00014 -0.00033 0.97887 D7 -1.86381 0.00000 0.00008 0.00000 0.00008 -1.86373 D8 2.59630 0.00000 0.00009 -0.00002 0.00007 2.59638 D9 0.35391 -0.00000 0.00008 -0.00002 0.00006 0.35398 D10 -2.80181 0.00000 0.00006 0.00009 0.00015 -2.80166 D11 -0.68994 -0.00000 0.00007 0.00008 0.00015 -0.68980 D12 1.39325 0.00000 0.00007 0.00009 0.00016 1.39341 D13 1.03764 -0.00000 -0.00001 0.00003 0.00002 1.03766 D14 3.10726 0.00000 -0.00001 0.00003 0.00002 3.10728 D15 -1.03120 -0.00000 -0.00001 0.00002 0.00000 -1.03119 D16 -1.06309 0.00000 -0.00001 0.00003 0.00002 -1.06307 D17 1.00652 0.00000 -0.00001 0.00003 0.00002 1.00655 D18 -3.13193 0.00000 -0.00001 0.00002 0.00001 -3.13192 D19 3.10931 -0.00000 -0.00002 0.00002 0.00000 3.10931 D20 -1.10426 0.00000 -0.00002 0.00002 0.00000 -1.10426 D21 1.04047 -0.00000 -0.00002 0.00001 -0.00001 1.04046 D22 2.02037 -0.00000 -0.00003 0.00004 0.00002 2.02039 D23 -0.11576 0.00000 -0.00002 0.00005 0.00003 -0.11573 D24 -2.17563 -0.00000 -0.00002 0.00005 0.00002 -2.17560 D25 -1.65476 0.00000 0.00002 -0.00001 0.00001 -1.65476 D26 2.56560 0.00000 0.00002 -0.00000 0.00001 2.56561 D27 0.44682 0.00000 0.00002 -0.00000 0.00001 0.44683 D28 0.45365 -0.00000 0.00002 -0.00002 -0.00000 0.45365 D29 -1.60917 -0.00000 0.00002 -0.00002 0.00000 -1.60916 D30 2.55524 -0.00000 0.00002 -0.00002 0.00000 2.55524 D31 2.48817 0.00000 0.00002 -0.00001 0.00001 2.48819 D32 0.42535 0.00000 0.00002 0.00000 0.00002 0.42537 D33 -1.69343 0.00000 0.00002 0.00000 0.00002 -1.69341 D34 -2.42270 -0.00000 0.00001 -0.00006 -0.00005 -2.42275 D35 -0.27622 -0.00000 0.00001 -0.00006 -0.00004 -0.27626 D36 1.82407 -0.00000 0.00001 -0.00007 -0.00006 1.82401 D37 0.28733 -0.00000 0.00001 0.00001 0.00002 0.28735 D38 -2.86299 -0.00000 0.00004 -0.00002 0.00002 -2.86297 D39 -1.77408 0.00000 0.00001 0.00002 0.00003 -1.77406 D40 1.35878 0.00000 0.00003 -0.00001 0.00003 1.35881 D41 2.36583 -0.00000 0.00001 0.00000 0.00002 2.36585 D42 -0.78449 -0.00000 0.00004 -0.00002 0.00002 -0.78447 D43 0.55019 -0.00000 -0.00000 0.00004 0.00004 0.55023 D44 -1.49944 0.00000 -0.00001 0.00004 0.00003 -1.49941 D45 2.68344 -0.00000 -0.00001 0.00003 0.00003 2.68346 D46 2.63973 -0.00000 0.00000 0.00002 0.00003 2.63976 D47 0.59010 -0.00000 -0.00000 0.00002 0.00002 0.59012 D48 -1.51021 -0.00000 -0.00000 0.00002 0.00002 -1.51019 D49 -1.54307 0.00000 0.00000 0.00005 0.00005 -1.54302 D50 2.69049 0.00000 -0.00000 0.00005 0.00005 2.69053 D51 0.59018 0.00000 -0.00000 0.00004 0.00004 0.59022 D52 3.13716 -0.00000 0.00003 -0.00003 0.00000 3.13716 D53 -0.02223 0.00000 0.00003 0.00001 0.00003 -0.02220 D54 0.00486 -0.00000 0.00000 -0.00001 -0.00000 0.00486 D55 3.12866 0.00000 -0.00000 0.00003 0.00003 3.12869 D56 3.13122 0.00000 0.00001 0.00001 0.00003 3.13125 D57 -0.02009 0.00000 0.00000 0.00003 0.00003 -0.02006 D58 -0.01905 -0.00000 0.00004 -0.00001 0.00003 -0.01902 D59 3.11282 0.00000 0.00003 0.00000 0.00003 3.11285 D60 0.00442 0.00000 0.00000 0.00002 0.00002 0.00444 D61 3.13541 0.00000 -0.00003 0.00003 -0.00000 3.13541 D62 -3.11798 -0.00000 0.00001 -0.00002 -0.00002 -3.11800 D63 0.01301 -0.00000 -0.00003 -0.00001 -0.00004 0.01297 D64 -3.13903 -0.00000 -0.00002 -0.00002 -0.00004 -3.13907 D65 0.00170 -0.00000 -0.00005 -0.00001 -0.00006 0.00164 D66 0.01261 -0.00000 0.00001 -0.00003 -0.00002 0.01259 D67 -3.12985 -0.00000 -0.00001 -0.00003 -0.00004 -3.12989 D68 2.15322 0.00000 0.00027 -0.00004 0.00023 2.15345 D69 0.03993 0.00000 0.00026 -0.00005 0.00022 0.04014 D70 -2.06887 0.00000 0.00028 -0.00004 0.00023 -2.06864 D71 -0.99890 0.00000 0.00024 -0.00003 0.00021 -0.99869 D72 -3.11219 0.00000 0.00023 -0.00003 0.00020 -3.11199 D73 1.06219 0.00000 0.00024 -0.00003 0.00022 1.06241 D74 -0.01910 0.00000 0.00010 -0.00000 0.00010 -0.01900 D75 -3.13303 -0.00000 -0.00003 0.00000 -0.00003 -3.13306 D76 3.12168 -0.00000 0.00008 0.00000 0.00008 3.12176 D77 0.00775 -0.00000 -0.00006 0.00001 -0.00005 0.00770 D78 0.02746 0.00000 -0.00010 0.00001 -0.00008 0.02737 D79 -3.10433 -0.00000 -0.00009 0.00000 -0.00009 -3.10441 D80 3.14159 0.00000 0.00004 0.00001 0.00004 -3.14155 D81 0.00981 -0.00000 0.00005 -0.00001 0.00004 0.00985 D82 -0.59531 0.00000 -0.00001 -0.00001 -0.00002 -0.59533 D83 1.39038 -0.00000 -0.00001 -0.00003 -0.00004 1.39034 D84 -2.69211 0.00000 -0.00001 -0.00001 -0.00002 -2.69213 D85 1.44449 0.00000 -0.00000 -0.00001 -0.00001 1.44448 D86 -2.85300 -0.00000 0.00000 -0.00004 -0.00004 -2.85303 D87 -0.65230 0.00000 0.00000 -0.00002 -0.00002 -0.65232 D88 -2.70806 0.00000 -0.00000 -0.00000 -0.00001 -2.70807 D89 -0.72237 -0.00000 -0.00000 -0.00003 -0.00003 -0.72240 D90 1.47833 0.00000 -0.00000 -0.00001 -0.00001 1.47832 D91 2.99631 0.00000 -0.00007 0.00014 0.00007 2.99638 D92 1.05794 0.00000 -0.00007 0.00016 0.00009 1.05803 D93 -1.15635 0.00000 -0.00007 0.00014 0.00007 -1.15628 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-3.718134D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.597 -DE/DX = 0.0 ! ! R2 R(1,32) 1.6192 -DE/DX = 0.0 ! ! R3 R(1,34) 1.6269 -DE/DX = 0.0 ! ! R4 R(1,36) 1.4726 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4409 -DE/DX = 0.0 ! ! R6 R(3,4) 1.523 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,31) 1.0958 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4364 -DE/DX = 0.0 ! ! R10 R(4,22) 1.5392 -DE/DX = 0.0 ! ! R11 R(4,29) 1.0943 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4148 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4776 -DE/DX = 0.0 ! ! R14 R(6,21) 1.5354 -DE/DX = 0.0 ! ! R15 R(6,28) 1.0932 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3831 -DE/DX = 0.0 ! ! R17 R(7,13) 1.3924 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3546 -DE/DX = 0.0 ! ! R19 R(8,20) 1.0821 -DE/DX = 0.0 ! ! R20 R(9,10) 1.461 -DE/DX = 0.0 ! ! R21 R(9,16) 1.5021 -DE/DX = 0.0 ! ! R22 R(10,11) 1.2227 -DE/DX = 0.0 ! ! R23 R(10,12) 1.4095 -DE/DX = 0.0 ! ! R24 R(12,13) 1.3815 -DE/DX = 0.0 ! ! R25 R(12,15) 1.0139 -DE/DX = 0.0 ! ! R26 R(13,14) 1.2243 -DE/DX = 0.0 ! ! R27 R(16,17) 1.0963 -DE/DX = 0.0 ! ! R28 R(16,18) 1.0939 -DE/DX = 0.0 ! ! R29 R(16,19) 1.0962 -DE/DX = 0.0 ! ! R30 R(21,22) 1.5327 -DE/DX = 0.0 ! ! R31 R(21,26) 1.0965 -DE/DX = 0.0 ! ! R32 R(21,27) 1.0925 -DE/DX = 0.0 ! ! R33 R(22,23) 1.4221 -DE/DX = 0.0 ! ! R34 R(22,25) 1.1006 -DE/DX = 0.0 ! ! R35 R(23,24) 0.9703 -DE/DX = 0.0 ! ! R36 R(32,33) 0.9716 -DE/DX = 0.0 ! ! R37 R(34,35) 0.9721 -DE/DX = 0.0 ! ! A1 A(2,1,32) 100.4129 -DE/DX = 0.0 ! ! A2 A(2,1,34) 106.1866 -DE/DX = 0.0 ! ! A3 A(2,1,36) 114.3766 -DE/DX = 0.0 ! ! A4 A(32,1,34) 101.246 -DE/DX = 0.0 ! ! A5 A(32,1,36) 118.4156 -DE/DX = 0.0 ! ! A6 A(34,1,36) 114.3133 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2405 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.788 -DE/DX = 0.0 ! ! A9 A(2,3,30) 109.9063 -DE/DX = 0.0 ! ! A10 A(2,3,31) 108.8299 -DE/DX = 0.0 ! ! A11 A(4,3,30) 110.9228 -DE/DX = 0.0 ! ! A12 A(4,3,31) 110.3111 -DE/DX = 0.0 ! ! A13 A(30,3,31) 109.0508 -DE/DX = 0.0 ! ! A14 A(3,4,5) 110.1817 -DE/DX = 0.0 ! ! A15 A(3,4,22) 112.6707 -DE/DX = 0.0 ! ! A16 A(3,4,29) 109.5878 -DE/DX = 0.0 ! ! A17 A(5,4,22) 106.3408 -DE/DX = 0.0 ! ! A18 A(5,4,29) 107.8647 -DE/DX = 0.0 ! ! A19 A(22,4,29) 110.0463 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.982 -DE/DX = 0.0 ! ! A21 A(5,6,7) 108.8691 -DE/DX = 0.0 ! ! A22 A(5,6,21) 106.038 -DE/DX = 0.0 ! ! A23 A(5,6,28) 110.4008 -DE/DX = 0.0 ! ! A24 A(7,6,21) 113.9383 -DE/DX = 0.0 ! ! A25 A(7,6,28) 106.5865 -DE/DX = 0.0 ! ! A26 A(21,6,28) 111.0195 -DE/DX = 0.0 ! ! A27 A(6,7,8) 122.482 -DE/DX = 0.0 ! ! A28 A(6,7,13) 115.4889 -DE/DX = 0.0 ! ! A29 A(8,7,13) 122.0272 -DE/DX = 0.0 ! ! A30 A(7,8,9) 123.3439 -DE/DX = 0.0 ! ! A31 A(7,8,20) 114.3281 -DE/DX = 0.0 ! ! A32 A(9,8,20) 122.3199 -DE/DX = 0.0 ! ! A33 A(8,9,10) 118.7691 -DE/DX = 0.0 ! ! A34 A(8,9,16) 123.2348 -DE/DX = 0.0 ! ! A35 A(10,9,16) 117.9934 -DE/DX = 0.0 ! ! A36 A(9,10,11) 125.9069 -DE/DX = 0.0 ! ! A37 A(9,10,12) 113.8078 -DE/DX = 0.0 ! ! A38 A(11,10,12) 120.2853 -DE/DX = 0.0 ! ! A39 A(10,12,13) 128.2893 -DE/DX = 0.0 ! ! A40 A(10,12,15) 116.283 -DE/DX = 0.0 ! ! A41 A(13,12,15) 115.4107 -DE/DX = 0.0 ! ! A42 A(7,13,12) 113.7473 -DE/DX = 0.0 ! ! A43 A(7,13,14) 122.7218 -DE/DX = 0.0 ! ! A44 A(12,13,14) 123.5284 -DE/DX = 0.0 ! ! A45 A(9,16,17) 110.8245 -DE/DX = 0.0 ! ! A46 A(9,16,18) 110.9 -DE/DX = 0.0 ! ! A47 A(9,16,19) 111.0051 -DE/DX = 0.0 ! ! A48 A(17,16,18) 108.9035 -DE/DX = 0.0 ! ! A49 A(17,16,19) 106.4662 -DE/DX = 0.0 ! ! A50 A(18,16,19) 108.6039 -DE/DX = 0.0 ! ! A51 A(6,21,22) 102.1362 -DE/DX = 0.0 ! ! A52 A(6,21,26) 109.8463 -DE/DX = 0.0 ! ! A53 A(6,21,27) 112.1122 -DE/DX = 0.0 ! ! A54 A(22,21,26) 110.629 -DE/DX = 0.0 ! ! A55 A(22,21,27) 113.8196 -DE/DX = 0.0 ! ! A56 A(26,21,27) 108.2024 -DE/DX = 0.0 ! ! A57 A(4,22,21) 102.0892 -DE/DX = 0.0 ! ! A58 A(4,22,23) 106.4804 -DE/DX = 0.0 ! ! A59 A(4,22,25) 111.9795 -DE/DX = 0.0 ! ! A60 A(21,22,23) 112.5533 -DE/DX = 0.0 ! ! A61 A(21,22,25) 112.3722 -DE/DX = 0.0 ! ! A62 A(23,22,25) 110.9209 -DE/DX = 0.0 ! ! A63 A(22,23,24) 108.0737 -DE/DX = 0.0 ! ! A64 A(1,32,33) 111.8948 -DE/DX = 0.0 ! ! A65 A(1,34,35) 109.3422 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 58.2981 -DE/DX = 0.0 ! ! D2 D(34,1,2,3) -46.761 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) -173.7895 -DE/DX = 0.0 ! ! D4 D(2,1,32,33) -178.6873 -DE/DX = 0.0 ! ! D5 D(34,1,32,33) -69.69 -DE/DX = 0.0 ! ! D6 D(36,1,32,33) 56.104 -DE/DX = 0.0 ! ! D7 D(2,1,34,35) -106.7886 -DE/DX = 0.0 ! ! D8 D(32,1,34,35) 148.7573 -DE/DX = 0.0 ! ! D9 D(36,1,34,35) 20.2778 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -160.5317 -DE/DX = 0.0 ! ! D11 D(1,2,3,30) -39.5308 -DE/DX = 0.0 ! ! D12 D(1,2,3,31) 79.8272 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 59.4526 -DE/DX = 0.0 ! ! D14 D(2,3,4,22) 178.0328 -DE/DX = 0.0 ! ! D15 D(2,3,4,29) -59.0833 -DE/DX = 0.0 ! ! D16 D(30,3,4,5) -60.9107 -DE/DX = 0.0 ! ! D17 D(30,3,4,22) 57.6696 -DE/DX = 0.0 ! ! D18 D(30,3,4,29) -179.4465 -DE/DX = 0.0 ! ! D19 D(31,3,4,5) 178.1504 -DE/DX = 0.0 ! ! D20 D(31,3,4,22) -63.2694 -DE/DX = 0.0 ! ! D21 D(31,3,4,29) 59.6145 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 115.7587 -DE/DX = 0.0 ! ! D23 D(22,4,5,6) -6.6327 -DE/DX = 0.0 ! ! D24 D(29,4,5,6) -124.6543 -DE/DX = 0.0 ! ! D25 D(3,4,22,21) -94.811 -DE/DX = 0.0 ! ! D26 D(3,4,22,23) 146.998 -DE/DX = 0.0 ! ! D27 D(3,4,22,25) 25.6008 -DE/DX = 0.0 ! ! D28 D(5,4,22,21) 25.9924 -DE/DX = 0.0 ! ! D29 D(5,4,22,23) -92.1985 -DE/DX = 0.0 ! ! D30 D(5,4,22,25) 146.4042 -DE/DX = 0.0 ! ! D31 D(29,4,22,21) 142.5619 -DE/DX = 0.0 ! ! D32 D(29,4,22,23) 24.3709 -DE/DX = 0.0 ! ! D33 D(29,4,22,25) -97.0263 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -138.8107 -DE/DX = 0.0 ! ! D35 D(4,5,6,21) -15.8264 -DE/DX = 0.0 ! ! D36 D(4,5,6,28) 104.5115 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 16.4626 -DE/DX = 0.0 ! ! D38 D(5,6,7,13) -164.0374 -DE/DX = 0.0 ! ! D39 D(21,6,7,8) -101.6476 -DE/DX = 0.0 ! ! D40 D(21,6,7,13) 77.8524 -DE/DX = 0.0 ! ! D41 D(28,6,7,8) 135.5522 -DE/DX = 0.0 ! ! D42 D(28,6,7,13) -44.9478 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) 31.5235 -DE/DX = 0.0 ! ! D44 D(5,6,21,26) -85.9114 -DE/DX = 0.0 ! ! D45 D(5,6,21,27) 153.7495 -DE/DX = 0.0 ! ! D46 D(7,6,21,22) 151.2453 -DE/DX = 0.0 ! ! D47 D(7,6,21,26) 33.8104 -DE/DX = 0.0 ! ! D48 D(7,6,21,27) -86.5286 -DE/DX = 0.0 ! ! D49 D(28,6,21,22) -88.4114 -DE/DX = 0.0 ! ! D50 D(28,6,21,26) 154.1536 -DE/DX = 0.0 ! ! D51 D(28,6,21,27) 33.8146 -DE/DX = 0.0 ! ! D52 D(6,7,8,9) 179.7461 -DE/DX = 0.0 ! ! D53 D(6,7,8,20) -1.2736 -DE/DX = 0.0 ! ! D54 D(13,7,8,9) 0.2785 -DE/DX = 0.0 ! ! D55 D(13,7,8,20) 179.2588 -DE/DX = 0.0 ! ! D56 D(6,7,13,12) 179.4059 -DE/DX = 0.0 ! ! D57 D(6,7,13,14) -1.151 -DE/DX = 0.0 ! ! D58 D(8,7,13,12) -1.0916 -DE/DX = 0.0 ! ! D59 D(8,7,13,14) 178.3515 -DE/DX = 0.0 ! ! D60 D(7,8,9,10) 0.2533 -DE/DX = 0.0 ! ! D61 D(7,8,9,16) 179.6457 -DE/DX = 0.0 ! ! D62 D(20,8,9,10) -178.6472 -DE/DX = 0.0 ! ! D63 D(20,8,9,16) 0.7452 -DE/DX = 0.0 ! ! D64 D(8,9,10,11) -179.8531 -DE/DX = 0.0 ! ! D65 D(8,9,10,12) 0.0974 -DE/DX = 0.0 ! ! D66 D(16,9,10,11) 0.7225 -DE/DX = 0.0 ! ! D67 D(16,9,10,12) -179.3271 -DE/DX = 0.0 ! ! D68 D(8,9,16,17) 123.3703 -DE/DX = 0.0 ! ! D69 D(8,9,16,18) 2.2878 -DE/DX = 0.0 ! ! D70 D(8,9,16,19) -118.5376 -DE/DX = 0.0 ! ! D71 D(10,9,16,17) -57.2328 -DE/DX = 0.0 ! ! D72 D(10,9,16,18) -178.3154 -DE/DX = 0.0 ! ! D73 D(10,9,16,19) 60.8592 -DE/DX = 0.0 ! ! D74 D(9,10,12,13) -1.0943 -DE/DX = 0.0 ! ! D75 D(9,10,12,15) -179.5094 -DE/DX = 0.0 ! ! D76 D(11,10,12,13) 178.8593 -DE/DX = 0.0 ! ! D77 D(11,10,12,15) 0.4442 -DE/DX = 0.0 ! ! D78 D(10,12,13,7) 1.5732 -DE/DX = 0.0 ! ! D79 D(10,12,13,14) -177.8647 -DE/DX = 0.0 ! ! D80 D(15,12,13,7) -180.0 -DE/DX = 0.0 ! ! D81 D(15,12,13,14) 0.562 -DE/DX = 0.0 ! ! D82 D(6,21,22,4) -34.1089 -DE/DX = 0.0 ! ! D83 D(6,21,22,23) 79.6631 -DE/DX = 0.0 ! ! D84 D(6,21,22,25) -154.2465 -DE/DX = 0.0 ! ! D85 D(26,21,22,4) 82.7634 -DE/DX = 0.0 ! ! D86 D(26,21,22,23) -163.4646 -DE/DX = 0.0 ! ! D87 D(26,21,22,25) -37.3742 -DE/DX = 0.0 ! ! D88 D(27,21,22,4) -155.1606 -DE/DX = 0.0 ! ! D89 D(27,21,22,23) -41.3886 -DE/DX = 0.0 ! ! D90 D(27,21,22,25) 84.7019 -DE/DX = 0.0 ! ! D91 D(4,22,23,24) 171.6761 -DE/DX = 0.0 ! ! D92 D(21,22,23,24) 60.6153 -DE/DX = 0.0 ! ! D93 D(25,22,23,24) -66.2541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.199947 0.073955 -0.036256 2 8 0 0.186778 0.301309 1.544406 3 6 0 1.396036 0.326155 2.327528 4 6 0 1.014987 0.072217 3.780046 5 8 0 0.362604 -1.201301 3.905860 6 6 0 1.128615 -2.086625 4.700263 7 7 0 1.093936 -3.430504 4.087060 8 6 0 0.696510 -3.640038 2.778986 9 6 0 0.662823 -4.863179 2.197898 10 6 0 1.059552 -6.027447 2.986409 11 8 0 1.080920 -7.185428 2.594521 12 7 0 1.440808 -5.716925 4.307311 13 6 0 1.499583 -4.476236 4.912085 14 8 0 1.881684 -4.301924 6.062086 15 1 0 1.730914 -6.497201 4.886049 16 6 0 0.223403 -5.088879 0.779321 17 1 0 1.007150 -5.596043 0.204548 18 1 0 -0.017677 -4.140715 0.289917 19 1 0 -0.659667 -5.737225 0.739927 20 1 0 0.394798 -2.742330 2.255511 21 6 0 2.534633 -1.475024 4.781578 22 6 0 2.237023 0.026992 4.714762 23 8 0 1.808993 0.554345 5.964220 24 1 0 2.520375 0.415288 6.609231 25 1 0 3.083884 0.604421 4.313844 26 1 0 3.128300 -1.790113 3.915272 27 1 0 3.064048 -1.780068 5.687270 28 1 0 0.686085 -2.185959 5.694959 29 1 0 0.314384 0.842891 4.115636 30 1 0 2.090243 -0.439446 1.965810 31 1 0 1.864402 1.311401 2.223810 32 8 0 0.940469 -1.363598 -0.118994 33 1 0 1.056278 -1.659186 -1.037275 34 8 0 1.352377 1.058939 -0.626531 35 1 0 0.933065 1.806407 -1.085277 36 8 0 -1.114724 0.223253 -0.682757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.596983 0.000000 3 C 2.661148 1.440903 0.000000 4 C 3.902366 2.395100 1.522988 0.000000 5 O 4.146446 2.804499 2.427392 1.436412 0.000000 6 C 5.288209 4.068012 3.394539 2.349533 1.414796 7 N 5.484723 4.605914 4.159291 3.517036 2.353088 8 C 4.686781 4.161517 4.052633 3.858028 2.707171 9 C 5.438842 5.227390 5.242480 5.194742 4.051743 10 C 6.863129 6.549371 6.396531 6.151239 4.962138 11 O 7.771470 7.612716 7.522929 7.354129 6.168092 12 N 7.344427 6.739835 6.359274 5.828679 4.659888 13 C 6.846852 5.990797 5.454688 4.712194 3.609766 14 O 7.691966 6.668725 5.966732 5.009189 4.070722 15 H 8.351829 7.731149 7.294954 6.700227 5.556942 16 C 5.226909 5.444338 5.752791 6.022281 4.990781 17 H 5.732229 6.103031 6.303230 6.701748 5.781775 18 H 4.232871 4.620294 5.109146 5.567423 4.675448 19 H 5.925472 6.150410 6.596284 6.767304 5.625191 20 H 3.636155 3.132519 3.228507 3.260447 2.258198 21 C 5.573296 4.375736 3.250079 2.388795 2.357863 22 C 5.169532 3.785487 2.548655 1.539191 2.382534 23 O 6.231013 4.714909 3.667170 2.373501 3.067764 24 H 7.047226 5.577735 4.427761 3.223070 3.818056 25 H 5.246128 4.019315 2.621396 2.201934 3.291268 26 H 5.259713 4.318287 3.162319 2.820044 2.827696 27 H 6.663275 5.456568 4.301896 3.356652 3.287277 28 H 6.179836 4.864452 4.260791 2.978997 2.067623 29 H 4.224046 2.630745 2.152747 1.094260 2.055493 30 H 2.800905 2.085540 1.094947 2.170122 2.707204 31 H 3.067505 2.072752 1.095826 2.163089 3.376146 32 O 1.619190 2.471206 3.008035 4.155675 4.069363 33 H 2.176952 3.356284 3.921596 5.119184 5.012527 34 O 1.626872 2.577904 3.043903 4.528286 5.160514 35 H 2.153903 3.120496 3.748697 5.165801 5.855184 36 O 1.472621 2.580747 3.921265 4.947231 5.026655 6 7 8 9 10 6 C 0.000000 7 N 1.477576 0.000000 8 C 2.508209 1.383079 0.000000 9 C 3.766703 2.409844 1.354575 0.000000 10 C 4.297924 2.820768 2.423747 1.461049 0.000000 11 O 5.516722 4.040705 3.570936 2.392687 1.222682 12 N 3.664827 2.323049 2.683881 2.404947 1.409454 13 C 2.427494 1.392398 2.427810 2.866479 2.511595 14 O 2.707254 2.297967 3.552671 4.090548 3.621204 15 H 4.455386 3.232454 3.697714 3.322199 2.068823 16 C 5.020631 3.801207 2.514286 1.502129 2.539940 17 H 5.704580 4.446459 3.248106 2.151534 2.815601 18 H 4.998443 4.019748 2.637463 2.150681 3.462839 19 H 5.675306 4.427119 3.224155 2.153744 2.843699 20 H 2.635384 2.077726 1.082098 2.138495 3.430468 21 C 1.535433 2.526235 3.475105 4.653888 5.111071 22 C 2.386662 3.695258 4.423518 5.720707 6.405457 23 O 3.005865 4.462517 5.382953 6.696899 7.262852 24 H 3.441035 4.815204 5.868810 7.125488 7.534433 25 H 3.348749 4.504658 5.105955 6.342982 7.059864 26 H 2.168610 2.618975 3.259903 4.297870 4.805986 27 H 2.194097 3.027533 4.186029 5.239005 5.417830 28 H 1.093215 2.073782 3.258427 4.404257 4.715162 29 H 3.096260 4.344010 4.693539 6.029790 7.002284 30 H 3.333941 3.799836 3.584346 4.654117 5.773188 31 H 4.268581 5.152764 5.117513 6.290462 7.422132 32 O 4.876824 4.688980 3.693235 4.206203 5.604391 33 H 5.753893 5.421973 4.314749 4.570199 5.939003 34 O 6.190265 6.514586 5.840214 6.597300 7.959646 35 H 6.976132 7.362349 6.682234 7.438794 8.829717 36 O 6.272561 6.401505 5.494475 6.109799 7.567134 11 12 13 14 15 11 O 0.000000 12 N 2.284660 0.000000 13 C 3.589722 1.381490 0.000000 14 O 4.580374 2.296919 1.224291 0.000000 15 H 2.479365 1.013868 2.034328 2.495002 0.000000 16 C 2.902723 3.784605 4.368490 5.592567 4.595778 17 H 2.871159 4.127389 4.863884 6.062204 4.822072 18 H 3.973461 4.555335 4.876381 6.078775 5.452984 19 H 2.926850 4.139884 4.864088 6.069920 4.845902 20 H 4.508526 3.761946 3.359221 4.374149 4.775353 21 C 6.285317 4.406258 3.177363 3.171341 5.087154 22 C 7.605984 5.813137 4.567474 4.547644 6.546036 23 O 8.472842 6.496903 5.148735 4.857799 7.133923 24 H 8.715550 6.638399 5.277247 4.791595 7.167643 25 H 8.224943 6.531398 5.355463 5.345452 7.251964 26 H 5.919930 4.291990 3.295697 3.531580 5.005175 27 H 6.535733 4.476387 3.212131 2.810378 4.966945 28 H 5.896041 3.868190 2.553437 2.457956 4.509192 29 H 8.207026 6.658586 5.507463 5.719635 7.515121 30 H 6.849984 5.810007 5.032404 5.633978 6.734487 31 H 8.540923 7.342873 6.391922 6.800153 8.251037 32 O 6.424686 6.228481 5.942464 6.908357 7.213123 33 H 6.612858 6.721437 6.597513 7.620124 7.677714 34 O 8.855419 8.382300 7.831737 8.588167 9.360934 35 H 9.716783 9.270294 8.704074 9.449677 10.258812 36 O 8.393447 8.168063 7.760287 8.657286 9.180074 16 17 18 19 20 16 C 0.000000 17 H 1.096284 0.000000 18 H 1.093916 1.782005 0.000000 19 H 1.096228 1.756372 1.778625 0.000000 20 H 2.777555 3.567227 2.447280 3.518279 0.000000 21 C 5.866839 6.345488 5.813366 6.686169 3.544851 22 C 6.761250 7.312534 6.483264 7.577356 4.136526 23 O 7.825807 8.464282 7.588019 8.542328 5.159703 24 H 8.340252 8.913245 8.193449 9.078261 5.783036 25 H 7.286212 7.723012 6.951834 8.185569 4.761161 26 H 5.399489 5.723099 5.344689 6.325441 3.336698 27 H 6.565475 6.989474 6.648392 7.348561 4.452843 28 H 5.727523 6.471195 5.790581 6.242986 3.496312 29 H 6.806260 7.565475 6.291480 7.459364 4.039844 30 H 5.148794 5.555685 4.577263 6.093542 2.874323 31 H 6.763359 7.247420 6.083399 7.632560 4.312015 32 O 3.898573 4.245317 2.966080 4.735694 2.799452 33 H 3.969445 4.128363 3.012109 4.767947 3.528909 34 O 6.406768 6.715554 5.454661 7.218267 4.865467 35 H 7.178114 7.514347 6.177648 7.923040 5.669357 36 O 5.669833 6.257305 4.603675 6.144787 4.439229 21 22 23 24 25 21 C 0.000000 22 C 1.532674 0.000000 23 O 2.458361 1.422131 0.000000 24 H 2.629411 1.954501 0.970279 0.000000 25 H 2.201032 1.100606 2.086048 2.371100 0.000000 26 H 1.096452 2.176105 3.381604 3.534230 2.427885 27 H 1.092525 2.212513 2.664836 2.442372 2.751814 28 H 2.181015 2.874604 2.973666 3.311647 3.929776 29 H 3.278066 2.172828 2.394656 3.356674 2.786806 30 H 3.032895 2.792104 4.129650 4.740986 2.755040 31 H 3.841296 2.827259 3.816657 4.523852 2.520952 32 O 5.154550 5.194227 6.437262 7.136495 5.302583 33 H 6.006538 6.109278 7.381547 8.057051 6.153827 34 O 6.088214 5.511526 6.625792 7.357633 5.254714 35 H 6.910340 6.205407 7.213205 7.978736 5.934754 36 O 6.786819 6.356566 7.269116 8.150087 6.537555 26 27 28 29 30 26 H 0.000000 27 H 1.773191 0.000000 28 H 3.047687 2.412367 0.000000 29 H 3.858884 4.112251 3.436038 0.000000 30 H 2.588873 4.073675 4.350692 3.069172 0.000000 31 H 3.752049 4.794986 5.066442 2.490193 1.784106 32 O 4.609102 6.196430 5.877332 4.815877 2.553908 33 H 5.370115 7.018922 6.762951 5.776096 3.402259 34 O 5.647918 7.131190 7.136844 4.859244 3.083802 35 H 6.539076 7.954326 7.872203 5.325470 3.961320 36 O 6.572577 7.877352 7.051416 5.044886 4.210213 31 32 33 34 35 31 H 0.000000 32 O 3.673963 0.000000 33 H 4.484655 0.971609 0.000000 34 O 2.906949 2.509173 2.764885 0.000000 35 H 3.473108 3.314014 3.468115 0.972101 0.000000 36 O 4.302022 2.657017 2.895256 2.605402 2.619511 36 36 O 0.000000 Stoichiometry C10H15N2O8P Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.346271 -1.227024 -0.092596 2 8 0 2.703674 0.159739 -0.555536 3 6 0 2.165441 1.109495 0.384927 4 6 0 1.230265 2.039517 -0.376647 5 8 0 0.171857 1.285566 -0.988701 6 6 0 -1.084020 1.639306 -0.441628 7 7 0 -1.885269 0.412426 -0.251894 8 6 0 -1.322404 -0.850914 -0.259720 9 6 0 -2.039270 -1.986530 -0.082651 10 6 0 -3.482098 -1.882501 0.122505 11 8 0 -4.250793 -2.817166 0.297034 12 7 0 -3.964926 -0.558412 0.107348 13 6 0 -3.248842 0.612077 -0.052944 14 8 0 -3.755939 1.725742 -0.014308 15 1 0 -4.961373 -0.442197 0.254033 16 6 0 -1.426553 -3.357913 -0.099276 17 1 0 -1.643240 -3.892917 0.832742 18 1 0 -0.342102 -3.299251 -0.230340 19 1 0 -1.844527 -3.965231 -0.910559 20 1 0 -0.255070 -0.862308 -0.437496 21 6 0 -0.781914 2.393778 0.861084 22 6 0 0.551502 3.076191 0.536423 23 8 0 0.385898 4.253753 -0.243563 24 1 0 -0.157283 4.877176 0.264118 25 1 0 1.146895 3.282937 1.438696 26 1 0 -0.660283 1.680384 1.684784 27 1 0 -1.580482 3.090047 1.127746 28 1 0 -1.639951 2.270173 -1.140246 29 1 0 1.784816 2.546415 -1.172219 30 1 0 1.629730 0.582761 1.181466 31 1 0 2.992010 1.678394 0.825351 32 8 0 2.092842 -1.881500 0.696298 33 1 0 2.315743 -2.747927 1.075303 34 8 0 4.347533 -0.873834 1.140060 35 1 0 5.268526 -0.944546 0.837155 36 8 0 3.971333 -2.000010 -1.179061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3565851 0.1990854 0.1352127 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26108 -19.20993 -19.20572 -19.20032 -19.17872 Alpha occ. eigenvalues -- -19.17162 -19.12816 -19.12660 -19.11853 -14.40211 Alpha occ. eigenvalues -- -14.38410 -10.33409 -10.29688 -10.29586 -10.27328 Alpha occ. eigenvalues -- -10.27060 -10.26509 -10.24721 -10.21263 -10.20196 Alpha occ. eigenvalues -- -10.18501 -6.70636 -4.87047 -4.87024 -4.86805 Alpha occ. eigenvalues -- -1.11812 -1.08585 -1.06838 -1.05516 -1.05396 Alpha occ. eigenvalues -- -1.04253 -1.03426 -0.97806 -0.97168 -0.92446 Alpha occ. eigenvalues -- -0.81577 -0.81174 -0.78643 -0.71909 -0.70579 Alpha occ. eigenvalues -- -0.67159 -0.66181 -0.64774 -0.62261 -0.60482 Alpha occ. eigenvalues -- -0.57801 -0.56252 -0.55706 -0.54957 -0.52969 Alpha occ. eigenvalues -- -0.52196 -0.51605 -0.50164 -0.48055 -0.47463 Alpha occ. eigenvalues -- -0.47116 -0.45927 -0.45155 -0.44620 -0.43503 Alpha occ. eigenvalues -- -0.43356 -0.42154 -0.41705 -0.41010 -0.40478 Alpha occ. eigenvalues -- -0.40038 -0.39428 -0.39013 -0.38262 -0.38026 Alpha occ. eigenvalues -- -0.37345 -0.36810 -0.36046 -0.34558 -0.34006 Alpha occ. eigenvalues -- -0.33405 -0.31311 -0.30749 -0.29817 -0.29365 Alpha occ. eigenvalues -- -0.28475 -0.27772 -0.25563 -0.22818 Alpha virt. eigenvalues -- -0.02842 0.01287 0.01514 0.04885 0.05504 Alpha virt. eigenvalues -- 0.06624 0.08161 0.08812 0.10205 0.10544 Alpha virt. eigenvalues -- 0.11375 0.11821 0.12187 0.12385 0.12586 Alpha virt. eigenvalues -- 0.13573 0.14477 0.14805 0.15405 0.16114 Alpha virt. eigenvalues -- 0.16851 0.17619 0.18540 0.19382 0.19830 Alpha virt. eigenvalues -- 0.20557 0.21467 0.22311 0.22701 0.23063 Alpha virt. eigenvalues -- 0.24112 0.25123 0.27197 0.28961 0.30522 Alpha virt. eigenvalues -- 0.32271 0.33546 0.34066 0.35867 0.36086 Alpha virt. eigenvalues -- 0.37799 0.39573 0.41119 0.46711 0.47728 Alpha virt. eigenvalues -- 0.48625 0.49690 0.51424 0.52156 0.53546 Alpha virt. eigenvalues -- 0.54064 0.54854 0.55352 0.56201 0.57158 Alpha virt. eigenvalues -- 0.57640 0.58775 0.59871 0.60103 0.60770 Alpha virt. eigenvalues -- 0.61787 0.63684 0.64089 0.66081 0.66495 Alpha virt. eigenvalues -- 0.68055 0.68616 0.69905 0.70943 0.71753 Alpha virt. eigenvalues -- 0.74044 0.74785 0.75580 0.76440 0.77750 Alpha virt. eigenvalues -- 0.79434 0.79674 0.79964 0.81242 0.82294 Alpha virt. eigenvalues -- 0.82628 0.83999 0.84512 0.85104 0.85909 Alpha virt. eigenvalues -- 0.86154 0.86393 0.86888 0.87562 0.88146 Alpha virt. eigenvalues -- 0.89234 0.90501 0.91016 0.91936 0.93051 Alpha virt. eigenvalues -- 0.93505 0.94092 0.95069 0.95364 0.96717 Alpha virt. eigenvalues -- 0.97636 0.98375 0.99806 1.00361 1.01580 Alpha virt. eigenvalues -- 1.03165 1.04013 1.05245 1.05353 1.06878 Alpha virt. eigenvalues -- 1.07434 1.07703 1.09987 1.11140 1.12304 Alpha virt. eigenvalues -- 1.12684 1.14161 1.16389 1.17522 1.19266 Alpha virt. eigenvalues -- 1.20011 1.21519 1.22595 1.24411 1.26719 Alpha virt. eigenvalues -- 1.27996 1.30415 1.31951 1.33696 1.35489 Alpha virt. eigenvalues -- 1.36132 1.36866 1.37865 1.39127 1.41253 Alpha virt. eigenvalues -- 1.41885 1.41964 1.43782 1.44817 1.46897 Alpha virt. eigenvalues -- 1.49694 1.52647 1.52782 1.55134 1.56702 Alpha virt. eigenvalues -- 1.57882 1.61273 1.61827 1.63319 1.64888 Alpha virt. eigenvalues -- 1.66801 1.68502 1.70550 1.71896 1.72822 Alpha virt. eigenvalues -- 1.74095 1.75468 1.75771 1.76829 1.77563 Alpha virt. eigenvalues -- 1.78944 1.79573 1.80017 1.80368 1.80900 Alpha virt. eigenvalues -- 1.81016 1.83333 1.83548 1.84545 1.86646 Alpha virt. eigenvalues -- 1.86819 1.87627 1.88653 1.89809 1.91456 Alpha virt. eigenvalues -- 1.92636 1.93538 1.94660 1.95673 1.97207 Alpha virt. eigenvalues -- 1.98339 1.99329 2.00049 2.00940 2.02297 Alpha virt. eigenvalues -- 2.02574 2.03195 2.07417 2.09080 2.10125 Alpha virt. eigenvalues -- 2.11440 2.12625 2.14540 2.15654 2.17631 Alpha virt. eigenvalues -- 2.19706 2.19871 2.20077 2.22633 2.24911 Alpha virt. eigenvalues -- 2.27323 2.30445 2.30728 2.32594 2.33209 Alpha virt. eigenvalues -- 2.34534 2.35200 2.35960 2.36695 2.38489 Alpha virt. eigenvalues -- 2.39800 2.41442 2.43527 2.44659 2.46849 Alpha virt. eigenvalues -- 2.49288 2.51511 2.52917 2.56690 2.59183 Alpha virt. eigenvalues -- 2.61463 2.62521 2.64472 2.65413 2.65684 Alpha virt. eigenvalues -- 2.67397 2.68285 2.70854 2.72627 2.73154 Alpha virt. eigenvalues -- 2.79020 2.81756 2.82150 2.85883 2.89026 Alpha virt. eigenvalues -- 2.89519 2.90277 2.93785 2.97686 2.99919 Alpha virt. eigenvalues -- 3.03368 3.06417 3.27075 3.41878 3.48344 Alpha virt. eigenvalues -- 3.64181 3.75718 3.78380 3.90716 3.96930 Alpha virt. eigenvalues -- 4.00183 4.00599 4.03763 4.13765 4.16099 Alpha virt. eigenvalues -- 4.20389 4.31203 4.32417 4.34903 4.44428 Alpha virt. eigenvalues -- 4.47440 4.59521 4.63349 4.65841 4.72484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.394350 0.284007 -0.002153 -0.001222 0.000643 -0.000047 2 O 0.284007 8.210595 0.201980 -0.034453 0.001095 0.000063 3 C -0.002153 0.201980 4.968317 0.313565 -0.050334 0.003609 4 C -0.001222 -0.034453 0.313565 4.912296 0.241978 -0.058486 5 O 0.000643 0.001095 -0.050334 0.241978 8.258749 0.249854 6 C -0.000047 0.000063 0.003609 -0.058486 0.249854 4.658389 7 N -0.000007 0.000002 0.000412 0.004256 -0.054063 0.241689 8 C 0.000945 -0.001045 0.000143 0.000141 0.003550 -0.030299 9 C 0.000002 0.000006 -0.000007 -0.000030 0.001807 0.003500 10 C -0.000002 0.000000 -0.000000 -0.000000 -0.000019 0.000195 11 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000002 12 N 0.000000 0.000000 -0.000000 0.000003 -0.000030 0.003495 13 C -0.000002 -0.000000 -0.000000 0.000021 0.001918 -0.022499 14 O 0.000000 -0.000000 0.000000 -0.000003 0.000205 0.008607 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000094 16 C 0.000078 -0.000001 -0.000000 0.000001 0.000001 -0.000113 17 H -0.000006 0.000000 0.000000 0.000000 -0.000000 0.000001 18 H 0.000244 -0.000015 0.000000 0.000001 -0.000004 0.000000 19 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 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0.000298 0.346317 0.000271 -0.000102 0.000000 0.000001 9 C -0.028695 -0.027908 -0.000159 -0.000001 -0.000000 0.000000 10 C -0.003207 0.003776 0.000020 0.000000 0.000000 -0.000000 11 O 0.002530 -0.000055 -0.000000 0.000000 0.000000 -0.000000 12 N 0.000002 -0.000555 -0.000226 0.000002 -0.000000 -0.000000 13 C -0.000001 0.002054 -0.004244 0.000269 -0.000012 -0.000002 14 O -0.000000 -0.000106 -0.000946 0.000204 0.000000 -0.000007 15 H -0.000001 0.000028 0.000001 -0.000000 0.000000 0.000000 16 C 0.368078 -0.007607 0.000001 -0.000000 -0.000000 -0.000000 17 H -0.033749 0.000100 -0.000000 0.000000 -0.000000 0.000000 18 H -0.026445 0.004440 -0.000000 -0.000000 0.000000 -0.000000 19 H 0.545545 0.000108 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000108 0.495540 0.000526 0.000136 -0.000000 0.000000 21 C 0.000000 0.000526 5.328948 0.320396 -0.047786 -0.003405 22 C -0.000000 0.000136 0.320396 4.923803 0.211312 -0.021968 23 O 0.000000 -0.000000 -0.047786 0.211312 8.290614 0.231754 24 H -0.000000 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-0.000025 0.000530 0.000038 -0.000248 21 C -0.053418 0.335987 0.352121 -0.055425 0.005544 0.001528 22 C 0.371579 -0.023978 -0.023178 -0.003448 -0.038848 -0.003963 23 O -0.036626 0.003583 -0.003895 0.004630 0.001605 -0.000003 24 H -0.002608 0.000005 0.004213 0.000165 0.000031 0.000008 25 H 0.622337 -0.001642 0.000487 -0.000018 0.002062 0.000330 26 H -0.001642 0.579173 -0.025531 0.005275 -0.000113 0.002258 27 H 0.000487 -0.025531 0.520173 -0.002263 -0.000076 -0.000010 28 H -0.000018 0.005275 -0.002263 0.564280 0.000552 0.000027 29 H 0.002062 -0.000113 -0.000076 0.000552 0.556000 0.005317 30 H 0.000330 0.002258 -0.000010 0.000027 0.005317 0.578132 31 H 0.002815 0.000090 0.000001 0.000015 -0.000962 -0.039571 32 O -0.000000 -0.000006 -0.000000 -0.000000 -0.000002 0.008346 33 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000370 34 O -0.000000 0.000000 -0.000000 -0.000000 -0.000001 -0.000451 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000056 36 O 0.000000 -0.000000 0.000000 -0.000000 -0.000003 -0.000057 31 32 33 34 35 36 1 P -0.003338 0.285040 -0.006586 0.282940 -0.005806 0.605537 2 O -0.033880 -0.034106 0.001401 -0.031397 0.000210 -0.028632 3 C 0.351010 -0.004981 0.000170 0.001064 0.000053 0.000370 4 C -0.031753 -0.000158 0.000002 0.000164 -0.000004 -0.000017 5 O 0.003385 -0.000037 0.000001 -0.000000 0.000000 -0.000000 6 C -0.000097 0.000008 -0.000000 0.000000 0.000000 -0.000000 7 N -0.000006 0.000017 -0.000001 0.000000 -0.000000 -0.000000 8 C -0.000015 -0.001106 0.000010 0.000000 -0.000000 0.000009 9 C 0.000000 -0.000125 0.000004 -0.000000 0.000000 -0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 12 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 14 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.001226 0.000204 -0.000000 0.000000 0.000001 17 H -0.000000 -0.000007 0.000007 0.000000 -0.000000 0.000000 18 H -0.000000 0.005173 0.000105 0.000001 -0.000000 -0.000008 19 H 0.000000 0.000011 -0.000005 0.000000 -0.000000 0.000000 20 H 0.000123 0.005561 -0.000042 0.000001 0.000000 -0.000100 21 C 0.000341 -0.000003 0.000000 -0.000000 0.000000 0.000000 22 C -0.000043 0.000005 -0.000000 0.000001 -0.000000 0.000000 23 O -0.000101 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H 0.000004 -0.000000 -0.000000 0.000000 0.000000 0.000000 25 H 0.002815 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 H 0.000090 -0.000006 0.000000 0.000000 -0.000000 -0.000000 27 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 28 H 0.000015 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000962 -0.000002 0.000000 -0.000001 -0.000000 -0.000003 30 H -0.039571 0.008346 -0.000370 -0.000451 -0.000056 -0.000057 31 H 0.583744 -0.000098 0.000009 0.003405 0.000166 -0.000017 32 O -0.000098 8.215804 0.246460 -0.037169 0.001271 -0.027516 33 H 0.000009 0.246460 0.313895 0.000471 -0.000068 -0.000852 34 O 0.003405 -0.037169 0.000471 8.233038 0.246308 -0.032710 35 H 0.000166 0.001271 -0.000068 0.246308 0.312381 0.001649 36 O -0.000017 -0.027516 -0.000852 -0.032710 0.001649 8.000290 Mulliken charges: 1 1 P 1.171328 2 O -0.508697 3 C -0.055022 4 C 0.130549 5 O -0.513990 6 C 0.325524 7 N -0.536928 8 C 0.028221 9 C 0.031436 10 C 0.588314 11 O -0.504520 12 N -0.710827 13 C 0.799919 14 O -0.530688 15 H 0.352227 16 C -0.513571 17 H 0.167894 18 H 0.152050 19 H 0.175579 20 H 0.217417 21 C -0.334632 22 C 0.078314 23 O -0.624993 24 H 0.399481 25 H 0.135528 26 H 0.154873 27 H 0.182915 28 H 0.183975 29 H 0.182790 30 H 0.166440 31 H 0.164772 32 O -0.661156 33 H 0.445185 34 O -0.665664 35 H 0.443896 36 O -0.517941 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.171328 2 O -0.508697 3 C 0.276190 4 C 0.313339 5 O -0.513990 6 C 0.509499 7 N -0.536928 8 C 0.245638 9 C 0.031436 10 C 0.588314 11 O -0.504520 12 N -0.358600 13 C 0.799919 14 O -0.530688 16 C -0.018047 21 C 0.003156 22 C 0.213843 23 O -0.225513 32 O -0.215971 34 O -0.221768 36 O -0.517941 Electronic spatial extent (au): = 7516.7926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0940 Y= 3.0474 Z= 4.8202 Tot= 7.0200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.5380 YY= -124.8025 ZZ= -130.2994 XY= -5.1828 XZ= 12.9888 YZ= 1.6078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9913 YY= 5.7441 ZZ= 0.2472 XY= -5.1828 XZ= 12.9888 YZ= 1.6078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 163.1067 YYY= 51.3428 ZZZ= 4.1189 XYY= 58.0870 XXY= 45.1748 XXZ= 40.4122 XZZ= -9.9524 YZZ= 6.2657 YYZ= 43.5337 XYZ= -30.2678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5241.7974 YYYY= -3009.7306 ZZZZ= -387.1265 XXXY= -156.3779 XXXZ= 220.2791 YYYX= -268.2190 YYYZ= 68.5338 ZZZX= 8.9994 ZZZY= -22.7356 XXYY= -1795.9749 XXZZ= -1055.9311 YYZZ= -593.3908 XXYZ= -76.4078 YYXZ= 94.1591 ZZXY= 7.2598 N-N= 2.007498103313D+03 E-N=-7.402951334788D+03 KE= 1.431728729160D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C10H15N2O8P1\JZHOU\08-May-20 20\0\\#N B3LYP/6-31G(d) OPT Geom=Connectivity\\C10H15O8N2P\\0,1\P,0.19 99470506,0.0739553316,-0.0362563475\O,0.1867784845,0.3013085604,1.5444 05658\C,1.3960357568,0.3261549186,2.3275278821\C,1.0149874401,0.072216 7471,3.7800463506\O,0.3626042644,-1.2013005622,3.9058602397\C,1.128615 4183,-2.0866246449,4.7002633227\N,1.0939358499,-3.4305035609,4.0870595 572\C,0.6965103876,-3.640037708,2.7789864596\C,0.6628227537,-4.8631792 238,2.1978980301\C,1.0595520246,-6.0274472354,2.986409424\O,1.08091961 ,-7.1854275849,2.5945206606\N,1.4408084172,-5.7169252955,4.3073112509\ C,1.4995825829,-4.4762363428,4.9120850924\O,1.8816838098,-4.3019236392 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68\RMSD=2.360e-09\RMSF=4.265e-06\Dipole=1.9317716,1.9287823,-0.4196908 \Quadrupole=-1.0222589,-6.0734925,7.0957514,8.895517,-2.3054365,0.0470 249\PG=C01 [X(C10H15N2O8P1)]\\@ The archive entry for this job was punched. TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 6 hours 37 minutes 6.2 seconds. Elapsed time: 0 days 3 hours 18 minutes 43.2 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri May 8 16:08:16 2020.