Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/484747/Gau-9674.inp" -scrdir="/scratch/webmo-13362/484747/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9675. 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). 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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 ****************************************** --------------------------------------- #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; ----------- C10H14O7N5P ----------- 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 N 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 N 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 O 12 B12 11 A11 10 D10 0 C 8 B13 7 A12 6 D11 0 N 14 B14 8 A13 7 D12 0 C 7 B15 6 A14 5 D13 0 H 16 B16 7 A15 6 D14 0 H 11 B17 12 A16 13 D15 0 N 10 B18 9 A17 8 D16 0 H 19 B19 10 A18 9 D17 0 H 19 B20 10 A19 9 D18 0 C 6 B21 5 A20 4 D19 0 C 4 B22 5 A21 6 D20 0 O 23 B23 4 A22 5 D21 0 H 24 B24 23 A23 4 D22 0 H 23 B25 24 A24 25 D23 0 H 22 B26 23 A25 24 D24 0 H 22 B27 23 A26 24 D25 0 H 6 B28 5 A27 4 D26 0 H 4 B29 5 A28 6 D27 0 H 3 B30 2 A29 1 D28 0 H 3 B31 2 A30 1 D29 0 O 1 B32 2 A31 3 D30 0 H 33 B33 1 A32 2 D31 0 O 1 B34 2 A33 3 D32 0 H 35 B35 1 A34 2 D33 0 O 1 B36 2 A35 3 D34 0 Variables: B1 1.61914 B2 1.41669 B3 1.52277 B4 1.4421 B5 1.43997 B6 1.5079 B7 1.36382 B8 1.35132 B9 1.3155 B10 1.41503 B11 1.40189 B12 1.22456 B13 1.37398 B14 1.36353 B15 1.37358 B16 1.08155 B17 1.01599 B18 1.37076 B19 1.01421 B20 1.01407 B21 1.52476 B22 1.52327 B23 1.42563 B24 0.97241 B25 1.09369 B26 1.09644 B27 1.09437 B28 1.0964 B29 1.09571 B30 1.09456 B31 1.09437 B32 1.61719 B33 0.98088 B34 1.61705 B35 0.98089 B36 1.50071 A1 118.49714 A2 108.67118 A3 107.97028 A4 109.17166 A5 112.03656 A6 127.1993 A7 126.12144 A8 113.02807 A9 122.63509 A10 125.25856 A11 125.39565 A12 104.82706 A13 112.09416 A14 125.98188 A15 122.35576 A16 117.33008 A17 121.99601 A18 121.1707 A19 121.43534 A20 106.34659 A21 106.59863 A22 109.62388 A23 107.34977 A24 107.99596 A25 110.08905 A26 113.99791 A27 107.47528 A28 106.82705 A29 108.58555 A30 109.57899 A31 103.72279 A32 118.93352 A33 102.91752 A34 118.93896 A35 114.97489 D1 179.99742 D2 62.03451 D3 113.76063 D4 -139.17865 D5 -148.01276 D6 0.02777 D7 179.99704 D8 -0.00198 D9 0.00033 D10 179.98426 D11 -179.97829 D12 0.00056 D13 32.02206 D14 0.17537 D15 -0.00502 D16 179.98334 D17 0.00556 D18 -179.98188 D19 -15.1405 D20 -7.63044 D21 -88.03887 D22 -65.12462 D23 59.96899 D24 -161.3356 D25 -39.25918 D26 104.86199 D27 -128.00875 D28 -59.51026 D29 59.58759 D30 53.18072 D31 175.33526 D32 -54.20884 D33 -173.85563 D34 179.99957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6191 estimate D2E/DX2 ! ! R2 R(1,33) 1.6172 estimate D2E/DX2 ! ! R3 R(1,35) 1.6171 estimate D2E/DX2 ! ! R4 R(1,37) 1.5007 estimate D2E/DX2 ! ! R5 R(2,3) 1.4167 estimate D2E/DX2 ! ! R6 R(3,4) 1.5228 estimate D2E/DX2 ! ! R7 R(3,31) 1.0946 estimate D2E/DX2 ! ! R8 R(3,32) 1.0944 estimate D2E/DX2 ! ! R9 R(4,5) 1.4421 estimate D2E/DX2 ! ! R10 R(4,23) 1.5233 estimate D2E/DX2 ! ! R11 R(4,30) 1.0957 estimate D2E/DX2 ! ! R12 R(5,6) 1.44 estimate D2E/DX2 ! ! R13 R(6,7) 1.5079 estimate D2E/DX2 ! ! R14 R(6,22) 1.5248 estimate D2E/DX2 ! ! R15 R(6,29) 1.0964 estimate D2E/DX2 ! ! R16 R(7,8) 1.3638 estimate D2E/DX2 ! ! R17 R(7,16) 1.3736 estimate D2E/DX2 ! ! R18 R(8,9) 1.3513 estimate D2E/DX2 ! ! R19 R(8,14) 1.374 estimate D2E/DX2 ! ! R20 R(9,10) 1.3155 estimate D2E/DX2 ! ! R21 R(10,11) 1.415 estimate D2E/DX2 ! ! R22 R(10,19) 1.3708 estimate D2E/DX2 ! ! R23 R(11,12) 1.4019 estimate D2E/DX2 ! ! R24 R(11,18) 1.016 estimate D2E/DX2 ! ! R25 R(12,13) 1.2246 estimate D2E/DX2 ! ! R26 R(12,14) 1.4367 estimate D2E/DX2 ! ! R27 R(14,15) 1.3635 estimate D2E/DX2 ! ! R28 R(15,16) 1.3188 estimate D2E/DX2 ! ! R29 R(16,17) 1.0815 estimate D2E/DX2 ! ! R30 R(19,20) 1.0142 estimate D2E/DX2 ! ! R31 R(19,21) 1.0141 estimate D2E/DX2 ! ! R32 R(22,23) 1.5108 estimate D2E/DX2 ! ! R33 R(22,27) 1.0964 estimate D2E/DX2 ! ! R34 R(22,28) 1.0944 estimate D2E/DX2 ! ! R35 R(23,24) 1.4256 estimate D2E/DX2 ! ! R36 R(23,26) 1.0937 estimate D2E/DX2 ! ! R37 R(24,25) 0.9724 estimate D2E/DX2 ! ! R38 R(33,34) 0.9809 estimate D2E/DX2 ! ! R39 R(35,36) 0.9809 estimate D2E/DX2 ! ! A1 A(2,1,33) 103.7228 estimate D2E/DX2 ! ! A2 A(2,1,35) 102.9175 estimate D2E/DX2 ! ! A3 A(2,1,37) 114.9749 estimate D2E/DX2 ! ! A4 A(33,1,35) 103.2945 estimate D2E/DX2 ! ! A5 A(33,1,37) 115.3141 estimate D2E/DX2 ! ! A6 A(35,1,37) 114.983 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.4971 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.6712 estimate D2E/DX2 ! ! A9 A(2,3,31) 108.5856 estimate D2E/DX2 ! ! A10 A(2,3,32) 109.579 estimate D2E/DX2 ! ! A11 A(4,3,31) 110.7085 estimate D2E/DX2 ! ! A12 A(4,3,32) 110.1534 estimate D2E/DX2 ! ! A13 A(31,3,32) 109.1162 estimate D2E/DX2 ! ! A14 A(3,4,5) 107.9703 estimate D2E/DX2 ! ! A15 A(3,4,23) 112.7484 estimate D2E/DX2 ! ! A16 A(3,4,30) 109.9603 estimate D2E/DX2 ! ! A17 A(5,4,23) 106.5986 estimate D2E/DX2 ! ! A18 A(5,4,30) 106.827 estimate D2E/DX2 ! ! A19 A(23,4,30) 112.4073 estimate D2E/DX2 ! ! A20 A(4,5,6) 109.1717 estimate D2E/DX2 ! ! A21 A(5,6,7) 112.0366 estimate D2E/DX2 ! ! A22 A(5,6,22) 106.3466 estimate D2E/DX2 ! ! A23 A(5,6,29) 107.4753 estimate D2E/DX2 ! ! A24 A(7,6,22) 113.0965 estimate D2E/DX2 ! ! A25 A(7,6,29) 105.9238 estimate D2E/DX2 ! ! A26 A(22,6,29) 111.9108 estimate D2E/DX2 ! ! A27 A(6,7,8) 127.1993 estimate D2E/DX2 ! ! A28 A(6,7,16) 125.9819 estimate D2E/DX2 ! ! A29 A(8,7,16) 106.8188 estimate D2E/DX2 ! ! A30 A(7,8,9) 126.1214 estimate D2E/DX2 ! ! A31 A(7,8,14) 104.8271 estimate D2E/DX2 ! ! A32 A(9,8,14) 129.0515 estimate D2E/DX2 ! ! A33 A(8,9,10) 113.0281 estimate D2E/DX2 ! ! A34 A(9,10,11) 122.6351 estimate D2E/DX2 ! ! A35 A(9,10,19) 121.996 estimate D2E/DX2 ! ! A36 A(11,10,19) 115.3689 estimate D2E/DX2 ! ! A37 A(10,11,12) 125.2586 estimate D2E/DX2 ! ! A38 A(10,11,18) 117.4114 estimate D2E/DX2 ! ! A39 A(12,11,18) 117.3301 estimate D2E/DX2 ! ! A40 A(11,12,13) 125.3957 estimate D2E/DX2 ! ! A41 A(11,12,14) 110.7989 estimate D2E/DX2 ! ! A42 A(13,12,14) 123.8054 estimate D2E/DX2 ! ! A43 A(8,14,12) 119.2279 estimate D2E/DX2 ! ! A44 A(8,14,15) 112.0942 estimate D2E/DX2 ! ! A45 A(12,14,15) 128.678 estimate D2E/DX2 ! ! A46 A(14,15,16) 103.9346 estimate D2E/DX2 ! ! A47 A(7,16,15) 112.3254 estimate D2E/DX2 ! ! A48 A(7,16,17) 122.3558 estimate D2E/DX2 ! ! A49 A(15,16,17) 125.3185 estimate D2E/DX2 ! ! A50 A(10,19,20) 121.1707 estimate D2E/DX2 ! ! A51 A(10,19,21) 121.4353 estimate D2E/DX2 ! ! A52 A(20,19,21) 117.394 estimate D2E/DX2 ! ! A53 A(6,22,23) 102.0347 estimate D2E/DX2 ! ! A54 A(6,22,27) 110.7397 estimate D2E/DX2 ! ! A55 A(6,22,28) 111.4766 estimate D2E/DX2 ! ! A56 A(23,22,27) 110.089 estimate D2E/DX2 ! ! A57 A(23,22,28) 113.9979 estimate D2E/DX2 ! ! A58 A(27,22,28) 108.4173 estimate D2E/DX2 ! ! A59 A(4,23,22) 102.979 estimate D2E/DX2 ! ! A60 A(4,23,24) 109.6239 estimate D2E/DX2 ! ! A61 A(4,23,26) 114.2847 estimate D2E/DX2 ! ! A62 A(22,23,24) 108.4868 estimate D2E/DX2 ! ! A63 A(22,23,26) 113.2852 estimate D2E/DX2 ! ! A64 A(24,23,26) 107.996 estimate D2E/DX2 ! ! A65 A(23,24,25) 107.3498 estimate D2E/DX2 ! ! A66 A(1,33,34) 118.9335 estimate D2E/DX2 ! ! A67 A(1,35,36) 118.939 estimate D2E/DX2 ! ! D1 D(33,1,2,3) 53.1807 estimate D2E/DX2 ! ! D2 D(35,1,2,3) -54.2088 estimate D2E/DX2 ! ! D3 D(37,1,2,3) 179.9996 estimate D2E/DX2 ! ! D4 D(2,1,33,34) 175.3353 estimate D2E/DX2 ! ! D5 D(35,1,33,34) -77.5579 estimate D2E/DX2 ! ! D6 D(37,1,33,34) 48.73 estimate D2E/DX2 ! ! D7 D(2,1,35,36) -173.8556 estimate D2E/DX2 ! ! D8 D(33,1,35,36) 78.4295 estimate D2E/DX2 ! ! D9 D(37,1,35,36) -48.0693 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 179.9974 estimate D2E/DX2 ! ! D11 D(1,2,3,31) -59.5103 estimate D2E/DX2 ! ! D12 D(1,2,3,32) 59.5876 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 62.0345 estimate D2E/DX2 ! ! D14 D(2,3,4,23) 179.5279 estimate D2E/DX2 ! ! D15 D(2,3,4,30) -54.17 estimate D2E/DX2 ! ! D16 D(31,3,4,5) -57.136 estimate D2E/DX2 ! ! D17 D(31,3,4,23) 60.3574 estimate D2E/DX2 ! ! D18 D(31,3,4,30) -173.3405 estimate D2E/DX2 ! ! D19 D(32,3,4,5) -177.9118 estimate D2E/DX2 ! ! D20 D(32,3,4,23) -60.4184 estimate D2E/DX2 ! ! D21 D(32,3,4,30) 65.8836 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 113.7606 estimate D2E/DX2 ! ! D23 D(23,4,5,6) -7.6304 estimate D2E/DX2 ! ! D24 D(30,4,5,6) -128.0088 estimate D2E/DX2 ! ! D25 D(3,4,23,22) -91.0204 estimate D2E/DX2 ! ! D26 D(3,4,23,24) 153.6615 estimate D2E/DX2 ! ! D27 D(3,4,23,26) 32.2811 estimate D2E/DX2 ! ! D28 D(5,4,23,22) 27.2792 estimate D2E/DX2 ! ! D29 D(5,4,23,24) -88.0389 estimate D2E/DX2 ! ! D30 D(5,4,23,26) 150.5807 estimate D2E/DX2 ! ! D31 D(30,4,23,22) 144.0003 estimate D2E/DX2 ! ! D32 D(30,4,23,24) 28.6822 estimate D2E/DX2 ! ! D33 D(30,4,23,26) -92.6982 estimate D2E/DX2 ! ! D34 D(4,5,6,7) -139.1787 estimate D2E/DX2 ! ! D35 D(4,5,6,22) -15.1405 estimate D2E/DX2 ! ! D36 D(4,5,6,29) 104.862 estimate D2E/DX2 ! ! D37 D(5,6,7,8) -148.0128 estimate D2E/DX2 ! ! D38 D(5,6,7,16) 32.0221 estimate D2E/DX2 ! ! D39 D(22,6,7,8) 91.8081 estimate D2E/DX2 ! ! D40 D(22,6,7,16) -88.1571 estimate D2E/DX2 ! ! D41 D(29,6,7,8) -31.1168 estimate D2E/DX2 ! ! D42 D(29,6,7,16) 148.918 estimate D2E/DX2 ! ! D43 D(5,6,22,23) 31.6029 estimate D2E/DX2 ! ! D44 D(5,6,22,27) -85.5431 estimate D2E/DX2 ! ! D45 D(5,6,22,28) 153.6589 estimate D2E/DX2 ! ! D46 D(7,6,22,23) 154.9808 estimate D2E/DX2 ! ! D47 D(7,6,22,27) 37.8348 estimate D2E/DX2 ! ! D48 D(7,6,22,28) -82.9632 estimate D2E/DX2 ! ! D49 D(29,6,22,23) -85.4801 estimate D2E/DX2 ! ! D50 D(29,6,22,27) 157.3739 estimate D2E/DX2 ! ! D51 D(29,6,22,28) 36.5759 estimate D2E/DX2 ! ! D52 D(6,7,8,9) 0.0278 estimate D2E/DX2 ! ! D53 D(6,7,8,14) -179.9783 estimate D2E/DX2 ! ! D54 D(16,7,8,9) 179.9983 estimate D2E/DX2 ! ! D55 D(16,7,8,14) -0.0077 estimate D2E/DX2 ! ! D56 D(6,7,16,15) 179.984 estimate D2E/DX2 ! ! D57 D(6,7,16,17) 0.1754 estimate D2E/DX2 ! ! D58 D(8,7,16,15) 0.013 estimate D2E/DX2 ! ! D59 D(8,7,16,17) -179.7957 estimate D2E/DX2 ! ! D60 D(7,8,9,10) 179.997 estimate D2E/DX2 ! ! D61 D(14,8,9,10) 0.0046 estimate D2E/DX2 ! ! D62 D(7,8,14,12) -179.9988 estimate D2E/DX2 ! ! D63 D(7,8,14,15) 0.0006 estimate D2E/DX2 ! ! D64 D(9,8,14,12) -0.0051 estimate D2E/DX2 ! ! D65 D(9,8,14,15) 179.9943 estimate D2E/DX2 ! ! D66 D(8,9,10,11) -0.002 estimate D2E/DX2 ! ! D67 D(8,9,10,19) 179.9833 estimate D2E/DX2 ! ! D68 D(9,10,11,12) 0.0003 estimate D2E/DX2 ! ! D69 D(9,10,11,18) 179.9896 estimate D2E/DX2 ! ! D70 D(19,10,11,12) -179.9859 estimate D2E/DX2 ! ! D71 D(19,10,11,18) 0.0034 estimate D2E/DX2 ! ! D72 D(9,10,19,20) 0.0056 estimate D2E/DX2 ! ! D73 D(9,10,19,21) -179.9819 estimate D2E/DX2 ! ! D74 D(11,10,19,20) 179.9919 estimate D2E/DX2 ! ! D75 D(11,10,19,21) 0.0044 estimate D2E/DX2 ! ! D76 D(10,11,12,13) 179.9843 estimate D2E/DX2 ! ! D77 D(10,11,12,14) -0.0006 estimate D2E/DX2 ! ! D78 D(18,11,12,13) -0.005 estimate D2E/DX2 ! ! D79 D(18,11,12,14) -179.9899 estimate D2E/DX2 ! ! D80 D(11,12,14,8) 0.0026 estimate D2E/DX2 ! ! D81 D(11,12,14,15) -179.9967 estimate D2E/DX2 ! ! D82 D(13,12,14,8) -179.9825 estimate D2E/DX2 ! ! D83 D(13,12,14,15) 0.0182 estimate D2E/DX2 ! ! D84 D(8,14,15,16) 0.007 estimate D2E/DX2 ! ! D85 D(12,14,15,16) -179.9936 estimate D2E/DX2 ! ! D86 D(14,15,16,7) -0.0122 estimate D2E/DX2 ! ! D87 D(14,15,16,17) 179.7897 estimate D2E/DX2 ! ! D88 D(6,22,23,4) -35.0825 estimate D2E/DX2 ! ! D89 D(6,22,23,24) 81.0508 estimate D2E/DX2 ! ! D90 D(6,22,23,26) -159.0462 estimate D2E/DX2 ! ! D91 D(27,22,23,4) 82.5311 estimate D2E/DX2 ! ! D92 D(27,22,23,24) -161.3356 estimate D2E/DX2 ! ! D93 D(27,22,23,26) -41.4326 estimate D2E/DX2 ! ! D94 D(28,22,23,4) -155.3924 estimate D2E/DX2 ! ! D95 D(28,22,23,24) -39.2592 estimate D2E/DX2 ! ! D96 D(28,22,23,26) 80.6438 estimate D2E/DX2 ! ! D97 D(4,23,24,25) -65.1246 estimate D2E/DX2 ! ! D98 D(22,23,24,25) -176.8789 estimate D2E/DX2 ! ! D99 D(26,23,24,25) 59.969 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= 215 maximum allowed number of steps= 222. 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 1.619141 3 6 0 1.245045 0.000000 2.295065 4 6 0 0.985175 0.000065 3.795498 5 8 0 0.275391 -1.211473 4.124162 6 6 0 1.115133 -2.043166 4.946745 7 7 0 1.016340 -3.498891 4.566143 8 6 0 1.133548 -4.577130 5.392990 9 7 0 1.362473 -4.538974 6.724232 10 6 0 1.428717 -5.734331 7.269464 11 7 0 1.273259 -6.924551 6.520114 12 6 0 1.035370 -6.986665 5.139949 13 8 0 0.900726 -8.015095 4.488985 14 6 0 0.968369 -5.667882 4.573969 15 7 0 0.754202 -5.307279 3.276547 16 6 0 0.788936 -3.989248 3.303388 17 1 0 0.660015 -3.342776 2.445949 18 1 0 1.339420 -7.805355 7.022152 19 7 0 1.654735 -5.909645 8.610048 20 1 0 1.779076 -5.116343 9.229587 21 1 0 1.704451 -6.835200 9.021406 22 6 0 2.528615 -1.485962 4.818382 23 6 0 2.268776 -0.011504 4.615609 24 8 0 2.029182 0.584506 5.888323 25 1 0 1.815045 1.520492 5.734508 26 1 0 3.105902 0.514761 4.148259 27 1 0 3.032390 -1.904041 3.938839 28 1 0 3.131135 -1.714196 5.702984 29 1 0 0.740249 -1.974925 5.974804 30 1 0 0.327326 0.835081 4.061133 31 1 0 1.802788 -0.894013 1.998890 32 1 0 1.816376 0.889217 2.011318 33 8 0 0.941507 -1.257656 -0.383638 34 1 0 1.040254 -1.506055 -1.327396 35 8 0 0.921772 1.278484 -0.361489 36 1 0 1.006216 1.552711 -1.299474 37 8 0 -1.360385 -0.000010 -0.633632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619141 0.000000 3 C 2.611027 1.416690 0.000000 4 C 3.921272 2.388953 1.522770 0.000000 5 O 4.307229 2.796183 2.398644 1.442095 0.000000 6 C 5.467023 4.060911 3.350047 2.348841 1.439973 7 N 5.841648 4.686150 4.177599 3.582954 2.444715 8 C 7.163755 6.039617 5.528081 4.850227 3.697837 9 N 8.226415 6.965670 6.342995 5.415045 4.360546 10 C 9.368506 8.176181 7.593480 6.719262 5.628439 11 N 9.595962 8.578469 8.111796 7.446934 6.274996 12 C 8.735248 7.891867 7.546577 7.115088 5.912887 13 O 9.230604 8.560903 8.317066 8.045549 6.842033 14 C 7.347368 6.464799 6.115131 5.721182 4.532342 15 N 6.282658 5.610973 5.419543 5.337655 4.209909 16 C 5.239169 4.401500 4.139909 4.024338 2.941671 17 H 4.194334 3.506192 3.396936 3.619613 2.739851 18 H 10.584339 9.586977 9.125668 8.453483 7.280781 19 N 10.573314 9.302409 8.658565 7.651985 6.640675 20 H 10.701746 9.341358 8.634220 7.505814 6.601094 21 H 11.445998 10.218544 9.600764 8.634137 7.592859 22 C 5.640814 4.340175 3.197306 2.374190 2.373669 23 C 5.143085 3.758497 2.536352 1.523269 2.378031 24 O 6.255523 4.762891 3.723979 2.410692 3.068157 25 H 6.204101 4.747897 3.803493 2.600028 3.525249 26 H 5.207654 4.038321 2.676209 2.210619 3.315457 27 H 5.323083 4.266351 3.085768 2.799509 2.848690 28 H 6.728039 5.424043 4.255551 3.344001 3.301618 29 H 6.336133 4.839431 4.206617 2.951263 2.055194 30 H 4.159003 2.601505 2.158371 1.095710 2.048184 31 H 2.836347 2.047807 1.094558 2.166948 2.636381 32 H 2.852250 2.060032 1.094366 2.159811 3.354347 33 O 1.617193 2.545439 2.974775 4.364509 4.556984 34 H 2.261042 3.468777 3.928405 5.339988 5.512829 35 O 1.617053 2.531222 2.965857 4.349588 5.170954 36 H 2.260976 3.455676 3.922839 5.326339 6.131122 37 O 1.500713 2.631661 3.919890 5.011871 5.174942 6 7 8 9 10 6 C 0.000000 7 N 1.507896 0.000000 8 C 2.573022 1.363823 0.000000 9 N 3.074035 2.420522 1.351321 0.000000 10 C 4.372420 3.532024 2.224275 1.315503 0.000000 11 N 5.131121 3.952108 2.607741 2.395955 1.415032 12 C 4.947916 3.534712 2.424774 2.933964 2.501579 13 O 5.993284 4.518343 3.562449 4.158481 3.634794 14 C 3.646788 2.169536 1.373980 2.460363 2.735331 15 N 3.684327 2.236525 2.270760 3.584246 4.071945 16 C 2.567929 1.373577 2.197908 3.511883 4.380000 17 H 2.854837 2.155588 3.230001 4.497559 5.438450 18 H 6.128657 4.968098 3.621877 3.280021 2.087648 19 N 5.353561 4.751047 3.520894 2.349565 1.370760 20 H 5.313000 4.994560 3.927714 2.604557 2.084884 21 H 6.317732 5.608371 4.311637 3.265978 2.087400 22 C 1.524758 2.530313 3.439724 3.783257 5.026552 23 C 2.359702 3.705794 4.768438 5.075988 6.363914 24 O 2.937127 4.410004 5.262129 5.233860 6.495831 25 H 3.716196 5.215095 6.145085 6.156420 7.425484 26 H 3.338223 4.544260 5.600615 5.934258 7.183734 27 H 2.170508 2.646037 3.586859 4.182094 5.323153 28 H 2.178161 2.991638 3.504688 3.485754 4.638273 29 H 1.096403 2.093567 2.695303 2.742836 4.035253 30 H 3.112757 4.417362 5.631684 6.086386 7.393486 31 H 3.237788 3.740946 5.053033 5.984018 7.165721 32 H 4.208010 5.140299 6.463969 7.202974 8.465800 33 O 5.390747 5.434065 6.665224 7.840030 8.879638 34 H 6.297535 6.221397 7.389438 8.609944 9.588287 35 O 6.264831 6.863950 8.212618 9.178479 10.376321 36 H 7.208152 7.741075 9.076355 10.080446 11.256385 37 O 6.437646 6.702884 7.968055 9.063902 10.154825 11 12 13 14 15 11 N 0.000000 12 C 1.401894 0.000000 13 O 2.335285 1.224562 0.000000 14 C 2.336591 1.436667 2.349725 0.000000 15 N 3.661382 2.524215 2.970479 1.363527 0.000000 16 C 4.381541 3.523947 4.198284 2.112909 1.318762 17 H 5.459304 4.547137 5.105145 3.166965 2.134955 18 H 1.015990 2.074943 2.579415 3.271097 4.540091 19 N 2.354438 3.685807 4.688775 4.101156 5.442429 20 H 3.296469 4.558108 5.625618 4.757754 6.043634 21 H 2.539758 3.941614 4.751944 4.656624 6.020044 22 C 5.835243 5.708846 6.737069 4.470185 4.486453 23 C 7.239365 7.102753 8.120657 5.804085 5.668532 24 O 7.573408 7.672703 8.785483 6.476512 6.569633 25 H 8.498792 8.563476 9.659956 7.330514 7.333854 26 H 8.020451 7.844868 8.816878 6.555558 6.339284 27 H 5.912956 5.591406 6.495509 4.339363 4.148590 28 H 5.591708 5.701594 6.793368 4.645843 4.944457 29 H 5.008019 5.089363 6.222304 3.956300 4.287816 30 H 8.194710 7.927477 8.879047 6.554576 6.206963 31 H 7.555743 6.897506 7.597638 5.487905 4.712627 32 H 9.037654 8.510454 9.287843 7.090968 6.412922 33 O 8.937872 7.958666 8.331093 6.635411 5.461820 34 H 9.539277 8.477244 8.730256 7.221640 5.977242 35 O 10.713066 9.929321 10.483233 8.521321 7.525667 36 H 11.536084 10.695231 11.183036 9.307831 8.250026 37 O 10.298613 9.374819 9.777291 8.041578 6.923011 16 17 18 19 20 16 C 0.000000 17 H 1.081548 0.000000 18 H 5.356764 6.427895 0.000000 19 N 5.709481 6.750881 2.492900 0.000000 20 H 6.113147 7.100393 3.506687 1.014208 0.000000 21 H 6.452391 7.518278 2.251992 1.014071 1.733025 22 C 3.404134 3.545118 6.797464 5.891465 5.761962 23 C 4.442330 4.288695 8.209705 7.149871 6.898404 24 O 5.398085 5.398898 8.494181 7.051382 6.612585 25 H 6.109049 5.983318 9.426329 7.968775 7.500964 26 H 5.135001 4.874506 8.977976 7.955277 7.699980 27 H 3.128094 3.150689 6.870115 6.305790 6.315196 28 H 4.052138 4.400793 6.484802 5.313432 5.083266 29 H 3.346092 3.785534 5.953978 4.823154 4.641259 30 H 4.905243 4.491547 9.189619 8.242934 8.014983 31 H 3.508573 2.739020 8.556548 8.299752 8.373268 32 H 5.150193 4.408609 10.046468 9.475963 9.389971 33 O 4.591190 3.526121 9.893251 10.150669 10.392549 34 H 5.260567 4.213818 10.463539 10.886780 11.181679 35 O 6.418564 5.413527 11.713613 11.519327 11.559305 36 H 7.207416 6.173641 12.527325 12.421995 12.487383 37 O 6.002810 4.973924 11.261589 11.378064 11.546263 21 22 23 24 25 21 H 0.000000 22 C 6.852664 0.000000 23 C 8.142010 1.510847 0.000000 24 O 8.060626 2.383495 1.425635 0.000000 25 H 8.979617 3.222924 1.950595 0.972411 0.000000 26 H 8.929365 2.187514 1.093687 2.047440 2.279034 27 H 7.205015 1.096437 2.150074 3.316592 4.053860 28 H 6.266740 1.094368 2.196635 2.555911 3.492320 29 H 5.816678 2.185098 2.835283 2.866970 3.664816 30 H 9.237640 3.287301 2.189379 2.509526 2.341640 31 H 9.199081 2.970987 2.800569 4.167128 4.448014 32 H 10.431705 3.745446 2.792543 3.894779 3.776328 33 O 10.961110 5.443533 5.320433 6.626770 6.775905 34 H 11.659274 6.323465 6.249981 7.577270 7.722097 35 O 12.429126 6.087296 5.315073 6.384991 6.165848 36 H 13.317851 6.998528 6.247322 7.324500 7.080406 37 O 12.220180 6.859799 6.381652 7.373379 7.276572 26 27 28 29 30 26 H 0.000000 27 H 2.428963 0.000000 28 H 2.717730 1.777076 0.000000 29 H 3.889874 3.066609 2.420373 0.000000 30 H 2.798335 3.851638 4.129871 3.424730 0.000000 31 H 2.881412 2.509079 4.019641 4.255026 3.069137 32 H 2.523809 3.605040 4.704758 5.007053 2.534155 33 O 5.325801 4.844936 6.484587 6.401934 4.951036 34 H 6.191397 5.644487 7.337667 7.323385 5.918229 35 O 5.068681 5.751173 7.114440 7.125043 4.484369 36 H 5.929909 6.595031 8.013887 8.088886 5.450871 37 O 6.563474 6.620370 7.953923 7.210019 5.058317 31 32 33 34 35 31 H 0.000000 32 H 1.783325 0.000000 33 O 2.559391 3.333207 0.000000 34 H 3.467021 4.181710 0.980884 0.000000 35 O 3.326759 2.565552 2.536314 2.949690 0.000000 36 H 4.183323 3.472453 2.956536 3.059082 0.980891 37 O 4.211304 4.228274 2.634934 2.917627 2.629991 36 37 36 H 0.000000 37 O 2.907764 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.441319 -1.118370 -0.209126 2 8 0 3.362662 0.001906 -0.659790 3 6 0 2.782274 0.821846 0.339139 4 6 0 1.809901 1.786504 -0.326260 5 8 0 0.770482 1.008317 -0.953693 6 6 0 -0.479402 1.262602 -0.285373 7 7 0 -1.290469 0.004350 -0.104481 8 6 0 -2.649753 -0.106616 -0.097586 9 7 0 -3.532359 0.904581 -0.254288 10 6 0 -4.785192 0.506552 -0.203991 11 7 0 -5.148626 -0.846506 -0.005340 12 6 0 -4.250183 -1.910004 0.159215 13 8 0 -4.561866 -3.081632 0.331528 14 6 0 -2.892308 -1.444559 0.099631 15 7 0 -1.739321 -2.163305 0.214656 16 6 0 -0.787564 -1.259406 0.087151 17 1 0 0.274496 -1.459722 0.127773 18 1 0 -6.140400 -1.065503 0.020350 19 7 0 -5.831348 1.381593 -0.341260 20 1 0 -5.671278 2.372381 -0.487327 21 1 0 -6.794040 1.065478 -0.300810 22 6 0 -0.130128 1.943839 1.033266 23 6 0 1.120885 2.709430 0.670642 24 8 0 0.738159 3.918124 0.018710 25 1 0 1.554160 4.372840 -0.251400 26 1 0 1.733367 2.972499 1.537712 27 1 0 0.094458 1.200116 1.806966 28 1 0 -0.950932 2.574763 1.388030 29 1 0 -1.074723 1.913171 -0.936873 30 1 0 2.318272 2.338824 -1.124434 31 1 0 2.261143 0.180883 1.057224 32 1 0 3.568226 1.377835 0.859516 33 8 0 3.669833 -1.952816 0.941449 34 1 0 4.104815 -2.742857 1.327141 35 8 0 5.529890 -0.258446 0.621780 36 1 0 6.348439 -0.701387 0.931502 37 8 0 5.005577 -1.941689 -1.329794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4365670 0.1125672 0.0932595 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2177.8424397737 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.14D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 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) = -1531.23111431 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25920 -19.20001 -19.19771 -19.19763 -19.17037 Alpha occ. eigenvalues -- -19.16683 -19.11177 -19.09629 -14.39069 -14.38848 Alpha occ. eigenvalues -- -14.38229 -14.32896 -14.30483 -10.32416 -10.29342 Alpha occ. eigenvalues -- -10.27886 -10.26471 -10.26288 -10.26014 -10.24366 Alpha occ. eigenvalues -- -10.23156 -10.20902 -10.18455 -6.70231 -4.86657 Alpha occ. eigenvalues -- -4.86641 -4.86399 -1.10824 -1.06969 -1.05173 Alpha occ. eigenvalues -- -1.04094 -1.03937 -1.03344 -1.01011 -0.99282 Alpha occ. eigenvalues -- -0.95332 -0.91239 -0.90159 -0.87473 -0.80915 Alpha occ. eigenvalues -- -0.78621 -0.74864 -0.70649 -0.66470 -0.65651 Alpha occ. eigenvalues -- -0.65440 -0.63389 -0.61587 -0.59430 -0.58664 Alpha occ. eigenvalues -- -0.56294 -0.56014 -0.54548 -0.54078 -0.52988 Alpha occ. eigenvalues -- -0.51953 -0.51850 -0.49343 -0.48158 -0.47668 Alpha occ. eigenvalues -- -0.46607 -0.45723 -0.45481 -0.44411 -0.43178 Alpha occ. eigenvalues -- -0.41610 -0.41486 -0.41382 -0.40918 -0.39910 Alpha occ. eigenvalues -- -0.39386 -0.39132 -0.37959 -0.37758 -0.36248 Alpha occ. eigenvalues -- -0.35948 -0.35515 -0.34691 -0.32493 -0.30860 Alpha occ. eigenvalues -- -0.30345 -0.29723 -0.29371 -0.28368 -0.27989 Alpha occ. eigenvalues -- -0.27607 -0.25741 -0.25270 -0.23791 -0.19528 Alpha virt. eigenvalues -- 0.00351 0.00869 0.01497 0.04103 0.04683 Alpha virt. eigenvalues -- 0.05297 0.05554 0.07799 0.08546 0.08869 Alpha virt. eigenvalues -- 0.08981 0.10580 0.11789 0.11901 0.12232 Alpha virt. eigenvalues -- 0.12869 0.13815 0.15390 0.15510 0.16406 Alpha virt. eigenvalues -- 0.16874 0.17687 0.18176 0.18440 0.19670 Alpha virt. eigenvalues -- 0.20241 0.21118 0.22136 0.22929 0.24106 Alpha virt. eigenvalues -- 0.24896 0.25951 0.27222 0.28727 0.30350 Alpha virt. eigenvalues -- 0.30631 0.32007 0.33717 0.34494 0.35085 Alpha virt. eigenvalues -- 0.35828 0.36816 0.39050 0.39670 0.41573 Alpha virt. eigenvalues -- 0.45126 0.48501 0.49675 0.50498 0.51302 Alpha virt. eigenvalues -- 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0.000000 0.000000 0.000000 0.000000 22 C 0.001781 0.000341 -0.000001 0.000000 -0.000000 0.000000 23 C -0.004272 0.000536 0.000003 -0.000000 0.000001 -0.000000 24 O -0.000034 -0.000055 0.000000 0.000000 0.000000 0.000000 25 H 0.000012 0.000038 -0.000000 0.000000 0.000000 0.000000 26 H 0.000093 0.003357 0.000000 -0.000000 -0.000002 0.000000 27 H 0.002407 0.000127 -0.000005 0.000000 0.000000 -0.000000 28 H 0.000025 -0.000003 -0.000000 -0.000000 0.000000 -0.000000 29 H 0.000019 0.000018 -0.000000 -0.000000 -0.000000 0.000000 30 H 0.005360 -0.000070 -0.000002 0.000000 0.000001 0.000000 31 H 0.576784 -0.041668 0.006880 -0.000257 -0.000456 -0.000003 32 H -0.041668 0.599895 -0.000470 -0.000006 0.006987 -0.000278 33 O 0.006880 -0.000470 8.234519 0.247834 -0.042240 0.000806 34 H -0.000257 -0.000006 0.247834 0.311057 0.000786 -0.000142 35 O -0.000456 0.006987 -0.042240 0.000786 8.238301 0.247148 36 H -0.000003 -0.000278 0.000806 -0.000142 0.247148 0.314893 37 O -0.000042 -0.000035 -0.031303 -0.000316 -0.031881 -0.000257 37 1 P 0.592746 2 O -0.026125 3 C 0.000215 4 C -0.000005 5 O -0.000000 6 C -0.000000 7 N -0.000000 8 C -0.000000 9 N 0.000000 10 C -0.000000 11 N 0.000000 12 C 0.000000 13 O -0.000000 14 C 0.000000 15 N -0.000000 16 C 0.000001 17 H -0.000009 18 H 0.000000 19 N 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 C 0.000000 24 O -0.000000 25 H -0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H -0.000004 31 H -0.000042 32 H -0.000035 33 O -0.031303 34 H -0.000316 35 O -0.031881 36 H -0.000257 37 O 8.028006 Mulliken charges: 1 1 P 1.190651 2 O -0.501454 3 C -0.050154 4 C 0.109205 5 O -0.506350 6 C 0.296283 7 N -0.531977 8 C 0.529368 9 N -0.599805 10 C 0.758349 11 N -0.723578 12 C 0.598727 13 O -0.507553 14 C 0.119356 15 N -0.489246 16 C 0.191570 17 H 0.177879 18 H 0.329941 19 N -0.811575 20 H 0.361137 21 H 0.343825 22 C -0.316387 23 C 0.084637 24 O -0.628701 25 H 0.395332 26 H 0.136528 27 H 0.165631 28 H 0.189056 29 H 0.184042 30 H 0.156733 31 H 0.167964 32 H 0.159859 33 O -0.667225 34 H 0.444789 35 O -0.667506 36 H 0.441638 37 O -0.530991 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.190651 2 O -0.501454 3 C 0.277669 4 C 0.265938 5 O -0.506350 6 C 0.480325 7 N -0.531977 8 C 0.529368 9 N -0.599805 10 C 0.758349 11 N -0.393637 12 C 0.598727 13 O -0.507553 14 C 0.119356 15 N -0.489246 16 C 0.369448 19 N -0.106613 22 C 0.038300 23 C 0.221165 24 O -0.233369 33 O -0.222435 35 O -0.225868 37 O -0.530991 Electronic spatial extent (au): = 10624.3223 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3358 Y= 8.2466 Z= 4.7700 Tot= 9.5327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.6631 YY= -147.1340 ZZ= -140.0693 XY= -21.0069 XZ= 27.9726 YZ= -7.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.2924 YY= -23.1785 ZZ= -16.1139 XY= -21.0069 XZ= 27.9726 YZ= -7.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -174.8623 YYY= 88.1254 ZZZ= 10.5832 XYY= 119.9691 XXY= 124.0913 XXZ= 96.6317 XZZ= 13.5408 YZZ= 3.5764 YYZ= 8.1489 XYZ= -55.2823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6707.3785 YYYY= -2610.6105 ZZZZ= -404.2334 XXXY= -785.9440 XXXZ= 839.7692 YYYX= -290.1902 YYYZ= -87.5423 ZZZX= 44.4928 ZZZY= -26.9926 XXYY= -2168.1827 XXZZ= -1830.9769 YYZZ= -477.9324 XXYZ= -258.0222 YYXZ= 155.5735 ZZXY= -0.6177 N-N= 2.177842439774D+03 E-N=-7.949700052998D+03 KE= 1.519240768161D+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 -0.040908427 0.000175208 -0.024460161 2 8 -0.005316587 0.000480920 -0.027953805 3 6 0.012243947 0.002801501 0.007069589 4 6 -0.008891258 -0.012138796 -0.014644469 5 8 0.009183222 -0.011705520 0.005612793 6 6 -0.010727513 -0.016547216 0.002584656 7 7 -0.002699472 0.046872717 -0.001490818 8 6 -0.001238005 0.006741335 0.002980752 9 7 0.003859008 -0.008257930 0.020326604 10 6 -0.002657588 -0.007932065 -0.012479995 11 7 0.005499776 0.011460525 0.029570769 12 6 -0.005993420 0.000069652 -0.034451285 13 8 0.003233430 -0.008441043 0.019283491 14 6 0.000954278 -0.010414933 0.005066717 15 7 -0.001091771 0.010108426 -0.010593814 16 6 0.000169457 -0.011800817 -0.007664468 17 1 -0.001516965 0.000564145 0.001611740 18 1 -0.000990686 -0.000764772 -0.005459120 19 7 0.000364493 -0.002879037 0.001159566 20 1 -0.001550725 -0.001893448 -0.007843985 21 1 -0.000440020 0.006237029 -0.002796497 22 6 0.002710605 -0.006247345 0.001830910 23 6 0.003584067 0.014088153 0.011150139 24 8 0.001017629 0.000004855 0.005592408 25 1 0.000065061 -0.002419867 0.001675088 26 1 0.001777374 -0.001216855 -0.007395616 27 1 -0.001244394 -0.000862611 0.000640882 28 1 0.000130981 0.003004653 -0.001069942 29 1 0.003840031 -0.003076855 -0.000659021 30 1 0.001551078 0.001558865 -0.000648820 31 1 0.002625689 0.000371147 0.002215751 32 1 0.001561341 0.001486730 -0.000325080 33 8 0.008394813 -0.009808719 0.003565141 34 1 -0.008083668 0.006782206 0.010553398 35 8 0.009412912 0.011541823 0.001758462 36 1 -0.007792710 -0.007854016 0.010413635 37 8 0.028964018 -0.000088043 0.015274406 ------------------------------------------------------------------- Cartesian Forces: Max 0.046872717 RMS 0.010929891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032704715 RMS 0.006252556 Search for a local minimum. Step number 1 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00465 0.00683 0.00806 0.01267 Eigenvalues --- 0.01353 0.01471 0.01569 0.01618 0.01637 Eigenvalues --- 0.02009 0.02019 0.02079 0.02079 0.02084 Eigenvalues --- 0.02207 0.02265 0.02378 0.02417 0.03080 Eigenvalues --- 0.03160 0.03185 0.03187 0.03544 0.04254 Eigenvalues --- 0.04772 0.05049 0.05336 0.05443 0.05623 Eigenvalues --- 0.05831 0.06413 0.06730 0.07065 0.07749 Eigenvalues --- 0.07977 0.08394 0.11324 0.11944 0.13048 Eigenvalues --- 0.13256 0.13690 0.14884 0.15909 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16335 0.17897 0.20435 0.21400 Eigenvalues --- 0.21479 0.22030 0.23487 0.23648 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26849 0.29428 0.30049 0.30101 Eigenvalues --- 0.31563 0.34079 0.34083 0.34161 0.34291 Eigenvalues --- 0.34313 0.34313 0.34390 0.35808 0.37524 Eigenvalues --- 0.38087 0.38447 0.40378 0.41623 0.42963 Eigenvalues --- 0.43600 0.44347 0.44984 0.45275 0.45298 Eigenvalues --- 0.47181 0.47688 0.48032 0.48057 0.50164 Eigenvalues --- 0.50831 0.51212 0.51214 0.52004 0.52887 Eigenvalues --- 0.53411 0.59832 0.61242 0.76441 0.93390 RFO step: Lambda=-2.57733589D-02 EMin= 2.64519679D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06313071 RMS(Int)= 0.00115547 Iteration 2 RMS(Cart)= 0.00176822 RMS(Int)= 0.00030128 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00030128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05973 -0.01711 0.00000 -0.03403 -0.03403 3.02570 R2 3.05605 -0.00081 0.00000 -0.00161 -0.00161 3.05444 R3 3.05579 0.00112 0.00000 0.00221 0.00221 3.05800 R4 2.83594 -0.03270 0.00000 -0.04139 -0.04139 2.79455 R5 2.67716 0.01865 0.00000 0.04095 0.04095 2.71811 R6 2.87762 0.00205 0.00000 0.00626 0.00626 2.88388 R7 2.06841 0.00044 0.00000 0.00118 0.00118 2.06959 R8 2.06805 0.00211 0.00000 0.00571 0.00571 2.07377 R9 2.72517 0.00122 0.00000 0.00118 0.00126 2.72643 R10 2.87856 0.01098 0.00000 0.03415 0.03415 2.91271 R11 2.07059 0.00010 0.00000 0.00027 0.00027 2.07086 R12 2.72115 -0.01154 0.00000 -0.02889 -0.02886 2.69230 R13 2.84951 -0.02767 0.00000 -0.08105 -0.08105 2.76846 R14 2.88137 0.00290 0.00000 0.00970 0.00961 2.89098 R15 2.07190 -0.00212 0.00000 -0.00579 -0.00579 2.06611 R16 2.57725 0.00924 0.00000 0.01769 0.01769 2.59494 R17 2.59568 0.01033 0.00000 0.01774 0.01772 2.61341 R18 2.55363 0.00978 0.00000 0.01808 0.01808 2.57170 R19 2.59645 0.01404 0.00000 0.03176 0.03178 2.62823 R20 2.48594 -0.01067 0.00000 -0.01800 -0.01801 2.46793 R21 2.67402 -0.01736 0.00000 -0.04131 -0.04132 2.63270 R22 2.59036 -0.00973 0.00000 -0.01821 -0.01821 2.57215 R23 2.64920 0.01289 0.00000 0.02566 0.02566 2.67485 R24 1.91994 -0.00210 0.00000 -0.00441 -0.00441 1.91553 R25 2.31409 -0.00352 0.00000 -0.00367 -0.00367 2.31042 R26 2.71491 0.00906 0.00000 0.02402 0.02403 2.73894 R27 2.57669 0.01158 0.00000 0.02171 0.02172 2.59841 R28 2.49210 -0.00124 0.00000 -0.00353 -0.00355 2.48855 R29 2.04383 -0.00076 0.00000 -0.00198 -0.00198 2.04185 R30 1.91658 -0.00646 0.00000 -0.01351 -0.01351 1.90307 R31 1.91632 -0.00685 0.00000 -0.01430 -0.01430 1.90201 R32 2.85509 0.00494 0.00000 0.01723 0.01721 2.87230 R33 2.07197 -0.00076 0.00000 -0.00207 -0.00207 2.06990 R34 2.06806 -0.00142 0.00000 -0.00385 -0.00385 2.06421 R35 2.69406 0.00530 0.00000 0.01198 0.01198 2.70604 R36 2.06677 0.00393 0.00000 0.01064 0.01064 2.07741 R37 1.83759 -0.00261 0.00000 -0.00470 -0.00470 1.83289 R38 1.85360 -0.01269 0.00000 -0.02358 -0.02358 1.83002 R39 1.85362 -0.01282 0.00000 -0.02384 -0.02384 1.82977 A1 1.81030 -0.01270 0.00000 -0.06522 -0.06478 1.74553 A2 1.79625 -0.00832 0.00000 -0.04375 -0.04305 1.75320 A3 2.00669 0.00393 0.00000 0.00726 0.00743 2.01412 A4 1.80283 0.01062 0.00000 0.04952 0.04778 1.85061 A5 2.01261 0.00274 0.00000 0.02078 0.01924 2.03185 A6 2.00683 0.00210 0.00000 0.02215 0.02084 2.02767 A7 2.06817 0.01217 0.00000 0.04413 0.04413 2.11230 A8 1.89667 -0.00328 0.00000 -0.01225 -0.01223 1.88444 A9 1.89518 0.00369 0.00000 0.02389 0.02381 1.91898 A10 1.91251 0.00083 0.00000 0.00463 0.00462 1.91713 A11 1.93223 -0.00224 0.00000 -0.01685 -0.01680 1.91542 A12 1.92254 0.00150 0.00000 0.00497 0.00499 1.92753 A13 1.90444 -0.00044 0.00000 -0.00395 -0.00405 1.90039 A14 1.88444 0.00438 0.00000 0.02901 0.02910 1.91354 A15 1.96783 0.00127 0.00000 0.00675 0.00660 1.97443 A16 1.91917 -0.00202 0.00000 -0.01564 -0.01566 1.90351 A17 1.86050 -0.00310 0.00000 -0.00714 -0.00739 1.85311 A18 1.86448 0.00007 0.00000 0.00287 0.00282 1.86730 A19 1.96188 -0.00044 0.00000 -0.01354 -0.01362 1.94826 A20 1.90540 0.00436 0.00000 0.01249 0.01270 1.91810 A21 1.95541 -0.00861 0.00000 -0.05904 -0.05895 1.89646 A22 1.85610 0.00142 0.00000 -0.00224 -0.00268 1.85342 A23 1.87580 0.00402 0.00000 0.04077 0.04091 1.91671 A24 1.97391 0.00419 0.00000 0.01116 0.01057 1.98448 A25 1.84872 0.00058 0.00000 0.00936 0.00968 1.85840 A26 1.95321 -0.00176 0.00000 0.00086 0.00067 1.95389 A27 2.22005 -0.00351 0.00000 -0.01283 -0.01282 2.20723 A28 2.19880 0.00678 0.00000 0.02449 0.02450 2.22330 A29 1.86434 -0.00328 0.00000 -0.01166 -0.01168 1.85266 A30 2.20123 0.00163 0.00000 -0.00156 -0.00158 2.19965 A31 1.82958 0.00161 0.00000 0.00919 0.00919 1.83877 A32 2.25237 -0.00324 0.00000 -0.00763 -0.00764 2.24474 A33 1.97271 -0.00036 0.00000 -0.00354 -0.00356 1.96915 A34 2.14039 0.00804 0.00000 0.02094 0.02093 2.16131 A35 2.12923 -0.00913 0.00000 -0.02900 -0.02899 2.10024 A36 2.01357 0.00109 0.00000 0.00806 0.00806 2.02163 A37 2.18617 0.00344 0.00000 0.00744 0.00744 2.19361 A38 2.04921 0.00327 0.00000 0.02311 0.02311 2.07233 A39 2.04780 -0.00670 0.00000 -0.03055 -0.03055 2.01724 A40 2.18857 -0.02233 0.00000 -0.08280 -0.08281 2.10576 A41 1.93381 -0.00395 0.00000 -0.01065 -0.01063 1.92317 A42 2.16081 0.02628 0.00000 0.09345 0.09344 2.25425 A43 2.08092 -0.00392 0.00000 -0.00656 -0.00655 2.07437 A44 1.95641 -0.00467 0.00000 -0.01599 -0.01597 1.94044 A45 2.24585 0.00859 0.00000 0.02255 0.02252 2.26838 A46 1.81400 0.00223 0.00000 0.00674 0.00674 1.82074 A47 1.96045 0.00411 0.00000 0.01172 0.01166 1.97211 A48 2.13551 -0.00330 0.00000 -0.01253 -0.01254 2.12297 A49 2.18722 -0.00081 0.00000 0.00085 0.00084 2.18806 A50 2.11483 -0.00646 0.00000 -0.03475 -0.03475 2.08008 A51 2.11945 0.00319 0.00000 0.01717 0.01717 2.13662 A52 2.04891 0.00327 0.00000 0.01758 0.01757 2.06649 A53 1.78084 -0.00078 0.00000 -0.00073 -0.00064 1.78020 A54 1.93277 -0.00121 0.00000 -0.00892 -0.00902 1.92375 A55 1.94563 0.00219 0.00000 0.01454 0.01461 1.96025 A56 1.92142 0.00042 0.00000 0.00245 0.00241 1.92383 A57 1.98964 -0.00083 0.00000 -0.01112 -0.01115 1.97849 A58 1.89224 0.00015 0.00000 0.00321 0.00324 1.89547 A59 1.79732 -0.00406 0.00000 -0.02088 -0.02092 1.77640 A60 1.91330 0.00648 0.00000 0.04004 0.03970 1.95300 A61 1.99464 -0.00247 0.00000 -0.02579 -0.02648 1.96816 A62 1.89345 -0.00355 0.00000 -0.02509 -0.02452 1.86893 A63 1.97720 0.00180 0.00000 -0.00399 -0.00465 1.97255 A64 1.88489 0.00172 0.00000 0.03419 0.03425 1.91913 A65 1.87361 0.00241 0.00000 0.01296 0.01296 1.88657 A66 2.07578 -0.01344 0.00000 -0.07236 -0.07236 2.00342 A67 2.07588 -0.01435 0.00000 -0.07723 -0.07723 1.99864 D1 0.92818 0.00332 0.00000 0.02186 0.02254 0.95072 D2 -0.94612 -0.00137 0.00000 0.00353 0.00270 -0.94342 D3 3.14159 -0.00031 0.00000 0.00337 0.00351 -3.13809 D4 3.06018 0.00057 0.00000 -0.02025 -0.01970 3.04048 D5 -1.35364 -0.00901 0.00000 -0.07222 -0.07345 -1.42709 D6 0.85050 0.00351 0.00000 0.00705 0.00774 0.85824 D7 -3.03435 -0.00299 0.00000 0.00417 0.00383 -3.03052 D8 1.36885 0.00998 0.00000 0.07269 0.07381 1.44266 D9 -0.83897 -0.00287 0.00000 -0.00530 -0.00607 -0.84504 D10 3.14155 0.00207 0.00000 0.03326 0.03332 -3.10832 D11 -1.03865 -0.00039 0.00000 0.01977 0.01963 -1.01902 D12 1.04000 0.00176 0.00000 0.03189 0.03197 1.07197 D13 1.08271 0.00098 0.00000 0.00239 0.00226 1.08497 D14 3.13335 0.00072 0.00000 0.01615 0.01627 -3.13356 D15 -0.94545 -0.00048 0.00000 -0.00896 -0.00886 -0.95431 D16 -0.99721 -0.00015 0.00000 -0.00918 -0.00936 -1.00657 D17 1.05344 -0.00041 0.00000 0.00457 0.00464 1.05808 D18 -3.02536 -0.00162 0.00000 -0.02054 -0.02049 -3.04585 D19 -3.10515 0.00087 0.00000 0.00347 0.00331 -3.10184 D20 -1.05450 0.00061 0.00000 0.01723 0.01731 -1.03719 D21 1.14989 -0.00060 0.00000 -0.00788 -0.00782 1.14207 D22 1.98550 0.00073 0.00000 0.00765 0.00762 1.99312 D23 -0.13318 -0.00143 0.00000 -0.01221 -0.01222 -0.14540 D24 -2.23417 0.00067 0.00000 0.00586 0.00602 -2.22815 D25 -1.58861 -0.00217 0.00000 -0.01472 -0.01493 -1.60354 D26 2.68190 0.00119 0.00000 0.00751 0.00754 2.68944 D27 0.56341 -0.00416 0.00000 -0.04884 -0.04845 0.51496 D28 0.47611 0.00193 0.00000 0.02001 0.01981 0.49593 D29 -1.53657 0.00529 0.00000 0.04224 0.04228 -1.49429 D30 2.62813 -0.00006 0.00000 -0.01412 -0.01370 2.61443 D31 2.51328 -0.00011 0.00000 0.01178 0.01157 2.52485 D32 0.50060 0.00324 0.00000 0.03401 0.03404 0.53464 D33 -1.61789 -0.00210 0.00000 -0.02234 -0.02195 -1.63984 D34 -2.42913 -0.00153 0.00000 0.02008 0.01930 -2.40982 D35 -0.26425 -0.00073 0.00000 -0.00457 -0.00448 -0.26874 D36 1.83019 0.00005 0.00000 0.01646 0.01685 1.84703 D37 -2.58331 -0.00062 0.00000 -0.01867 -0.01857 -2.60188 D38 0.55889 -0.00070 0.00000 -0.02025 -0.02013 0.53876 D39 1.60235 0.00080 0.00000 0.01927 0.01919 1.62155 D40 -1.53863 0.00073 0.00000 0.01770 0.01763 -1.52100 D41 -0.54309 0.00002 0.00000 0.00484 0.00479 -0.53830 D42 2.59911 -0.00005 0.00000 0.00326 0.00323 2.60234 D43 0.55158 0.00305 0.00000 0.02177 0.02182 0.57340 D44 -1.49301 0.00352 0.00000 0.02320 0.02327 -1.46974 D45 2.68185 0.00268 0.00000 0.01540 0.01551 2.69736 D46 2.70493 -0.00412 0.00000 -0.04700 -0.04711 2.65782 D47 0.66034 -0.00366 0.00000 -0.04557 -0.04566 0.61468 D48 -1.44798 -0.00449 0.00000 -0.05336 -0.05343 -1.50141 D49 -1.49191 -0.00169 0.00000 -0.02639 -0.02641 -1.51832 D50 2.74669 -0.00123 0.00000 -0.02497 -0.02497 2.72173 D51 0.63837 -0.00206 0.00000 -0.03276 -0.03273 0.60564 D52 0.00048 0.00006 0.00000 0.00153 0.00152 0.00201 D53 -3.14121 0.00040 0.00000 0.00857 0.00859 -3.13262 D54 3.14156 0.00013 0.00000 0.00288 0.00282 -3.13880 D55 -0.00013 0.00046 0.00000 0.00991 0.00989 0.00976 D56 3.14131 -0.00042 0.00000 -0.00878 -0.00878 3.13253 D57 0.00306 -0.00104 0.00000 -0.02146 -0.02142 -0.01835 D58 0.00023 -0.00048 0.00000 -0.01009 -0.01009 -0.00986 D59 -3.13803 -0.00110 0.00000 -0.02277 -0.02272 3.12244 D60 3.14154 0.00017 0.00000 0.00357 0.00359 -3.13806 D61 0.00008 -0.00025 0.00000 -0.00519 -0.00513 -0.00505 D62 -3.14157 -0.00025 0.00000 -0.00532 -0.00535 3.13627 D63 0.00001 -0.00032 0.00000 -0.00709 -0.00712 -0.00711 D64 -0.00009 0.00010 0.00000 0.00199 0.00197 0.00188 D65 3.14149 0.00003 0.00000 0.00022 0.00019 -3.14150 D66 -0.00003 0.00025 0.00000 0.00504 0.00507 0.00504 D67 3.14130 0.00021 0.00000 0.00434 0.00435 -3.13753 D68 0.00001 -0.00011 0.00000 -0.00228 -0.00230 -0.00229 D69 3.14141 -0.00007 0.00000 -0.00138 -0.00140 3.14001 D70 -3.14135 -0.00008 0.00000 -0.00161 -0.00160 3.14023 D71 0.00006 -0.00003 0.00000 -0.00071 -0.00071 -0.00065 D72 0.00010 0.00014 0.00000 0.00313 0.00313 0.00323 D73 -3.14128 -0.00007 0.00000 -0.00140 -0.00140 3.14051 D74 3.14145 0.00012 0.00000 0.00247 0.00247 -3.13927 D75 0.00008 -0.00009 0.00000 -0.00206 -0.00206 -0.00198 D76 3.14132 -0.00002 0.00000 -0.00053 -0.00058 3.14074 D77 -0.00001 -0.00006 0.00000 -0.00114 -0.00116 -0.00117 D78 -0.00009 -0.00006 0.00000 -0.00143 -0.00146 -0.00154 D79 -3.14142 -0.00010 0.00000 -0.00205 -0.00204 3.13973 D80 0.00005 0.00006 0.00000 0.00128 0.00127 0.00131 D81 -3.14153 0.00015 0.00000 0.00339 0.00342 -3.13811 D82 -3.14129 0.00003 0.00000 0.00071 0.00065 -3.14063 D83 0.00032 0.00012 0.00000 0.00282 0.00281 0.00313 D84 0.00012 0.00004 0.00000 0.00112 0.00113 0.00125 D85 -3.14148 -0.00004 0.00000 -0.00086 -0.00090 3.14080 D86 -0.00021 0.00027 0.00000 0.00551 0.00553 0.00532 D87 3.13792 0.00090 0.00000 0.01860 0.01869 -3.12657 D88 -0.61230 -0.00170 0.00000 -0.02135 -0.02130 -0.63361 D89 1.41460 0.00219 0.00000 0.00341 0.00358 1.41818 D90 -2.77588 0.00305 0.00000 0.02666 0.02682 -2.74906 D91 1.44044 -0.00333 0.00000 -0.03092 -0.03096 1.40948 D92 -2.81584 0.00056 0.00000 -0.00616 -0.00608 -2.82192 D93 -0.72314 0.00142 0.00000 0.01709 0.01716 -0.70597 D94 -2.71211 -0.00342 0.00000 -0.03278 -0.03284 -2.74495 D95 -0.68520 0.00047 0.00000 -0.00802 -0.00795 -0.69316 D96 1.40750 0.00133 0.00000 0.01523 0.01529 1.42279 D97 -1.13664 -0.00165 0.00000 -0.00565 -0.00645 -1.14309 D98 -3.08712 0.00170 0.00000 0.01174 0.01169 -3.07542 D99 1.04666 0.00061 0.00000 0.01090 0.01175 1.05841 Item Value Threshold Converged? Maximum Force 0.032705 0.000450 NO RMS Force 0.006253 0.000300 NO Maximum Displacement 0.255555 0.001800 NO RMS Displacement 0.062873 0.001200 NO Predicted change in Energy=-1.449121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.017345 -0.066557 -0.007196 2 8 0 0.038893 -0.026846 1.592456 3 6 0 1.296741 -0.004155 2.289724 4 6 0 1.005042 -0.016785 3.787619 5 8 0 0.314326 -1.234373 4.136840 6 6 0 1.136623 -2.032714 4.983159 7 7 0 1.026316 -3.431029 4.560326 8 6 0 1.129583 -4.537954 5.366353 9 7 0 1.351804 -4.532630 6.708963 10 6 0 1.407693 -5.734025 7.217965 11 7 0 1.262464 -6.900688 6.470490 12 6 0 1.034221 -6.964168 5.074985 13 8 0 0.921412 -8.042678 4.510275 14 6 0 0.969044 -5.627888 4.517475 15 7 0 0.762079 -5.221107 3.220411 16 6 0 0.798165 -3.906146 3.281743 17 1 0 0.659226 -3.236983 2.444844 18 1 0 1.320950 -7.794247 6.945493 19 7 0 1.619372 -5.906507 8.551417 20 1 0 1.729350 -5.096703 9.139885 21 1 0 1.667187 -6.817450 8.976786 22 6 0 2.551653 -1.463757 4.863189 23 6 0 2.280091 0.016895 4.652981 24 8 0 2.034790 0.586917 5.943507 25 1 0 1.800172 1.520026 5.820986 26 1 0 3.112894 0.541394 4.163243 27 1 0 3.055852 -1.884501 3.986527 28 1 0 3.158542 -1.671529 5.747330 29 1 0 0.764284 -1.988993 6.010215 30 1 0 0.331629 0.813615 4.028129 31 1 0 1.889071 -0.885168 2.020678 32 1 0 1.858050 0.898278 2.016209 33 8 0 0.902804 -1.365294 -0.288554 34 1 0 0.942879 -1.641289 -1.215931 35 8 0 0.900311 1.217352 -0.365143 36 1 0 0.926018 1.442912 -1.306427 37 8 0 -1.374658 -0.082275 -0.593997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.601133 0.000000 3 C 2.646991 1.438360 0.000000 4 C 3.930443 2.398393 1.526086 0.000000 5 O 4.318198 2.829818 2.427017 1.442763 0.000000 6 C 5.486444 4.089668 3.375690 2.347466 1.424703 7 N 5.768116 4.622955 4.119736 3.500655 2.347673 8 C 7.084057 5.981805 5.481690 4.790499 3.618010 9 N 8.180903 6.942943 6.327700 5.389559 4.309371 10 C 9.292679 8.129690 7.558524 6.679538 5.561983 11 N 9.502825 8.517162 8.064871 7.392712 6.200969 12 C 8.631999 7.825926 7.501225 7.065712 5.850548 13 O 9.214517 8.575900 8.348028 8.058795 6.845511 14 C 7.236990 6.386907 6.057775 5.658486 4.458308 15 N 6.131422 5.491227 5.326221 5.240775 4.115139 16 C 5.120998 4.298738 4.056872 3.927574 2.846693 17 H 4.064708 3.378810 3.298737 3.506039 2.644287 18 H 10.480845 9.520041 9.075368 8.400052 7.206509 19 N 10.489696 9.246375 8.611076 7.599999 6.558999 20 H 10.584064 9.247961 8.546690 7.414643 6.476909 21 H 11.363281 10.163266 9.553796 8.579914 7.511728 22 C 5.680895 4.367650 3.213714 2.375412 2.363437 23 C 5.196386 3.793639 2.559766 1.541342 2.386694 24 O 6.328441 4.826174 3.774151 2.464283 3.088874 25 H 6.307798 4.834809 3.878966 2.669944 3.553984 26 H 5.249816 4.047385 2.665728 2.212622 3.314518 27 H 5.357172 4.276038 3.083717 2.780962 2.821564 28 H 6.765853 5.449786 4.266319 3.349060 3.297628 29 H 6.365213 4.888027 4.250311 2.981191 2.069166 30 H 4.144917 2.593178 2.149940 1.095853 2.050945 31 H 2.901176 2.084046 1.095182 2.158165 2.660810 32 H 2.922702 2.084408 1.097389 2.168607 3.380586 33 O 1.616341 2.464952 2.942007 4.294662 4.466269 34 H 2.205188 3.363132 3.885234 5.261026 5.404888 35 O 1.618221 2.474321 2.949162 4.333531 5.159668 36 H 2.203731 3.369081 3.894065 5.299648 6.096817 37 O 1.478811 2.604185 3.931708 4.986565 5.153718 6 7 8 9 10 6 C 0.000000 7 N 1.465005 0.000000 8 C 2.534387 1.373181 0.000000 9 N 3.045370 2.436413 1.360887 0.000000 10 C 4.332152 3.537271 2.221801 1.305970 0.000000 11 N 5.091676 3.967749 2.611377 2.381712 1.393166 12 C 4.933372 3.570436 2.445507 2.946714 2.499019 13 O 6.032379 4.613113 3.613764 4.164120 3.591369 14 C 3.629080 2.198023 1.390798 2.479659 2.737941 15 N 3.662433 2.251572 2.281847 3.604410 4.081709 16 C 2.553257 1.382955 2.203320 3.527724 4.382524 17 H 2.849775 2.155846 3.232487 4.510108 5.438576 18 H 6.089334 4.981315 3.624051 3.270328 2.079971 19 N 5.288835 4.733763 3.501066 2.313821 1.361121 20 H 5.197858 4.923524 3.861537 2.523906 2.050224 21 H 6.254938 5.602114 4.303527 3.234639 2.081970 22 C 1.529842 2.507696 3.424346 3.776838 5.008873 23 C 2.370113 3.669975 4.751760 5.078086 6.357146 24 O 2.931116 4.367390 5.236107 5.221317 6.478565 25 H 3.710015 5.167307 6.111915 6.133856 7.397760 26 H 3.347229 4.504623 5.583975 5.943723 7.184701 27 H 2.167645 2.615340 3.557421 4.162694 5.289372 28 H 2.191476 3.008522 3.532451 3.517803 4.661772 29 H 1.093339 2.061628 2.654281 2.702502 3.987218 30 H 3.108325 4.333916 5.573766 6.067121 7.362374 31 H 3.264864 3.698049 5.011309 5.964282 7.124250 32 H 4.232489 5.089913 6.427033 7.195345 8.440885 33 O 5.318937 5.272016 6.488079 7.694080 8.699917 34 H 6.214457 6.047750 7.193886 8.445769 9.386008 35 O 6.262835 6.773740 8.125648 9.127382 10.299641 36 H 7.189105 7.627853 8.963157 10.006741 11.153730 37 O 6.419924 6.598930 7.851756 8.976217 10.035463 11 12 13 14 15 11 N 0.000000 12 C 1.415472 0.000000 13 O 2.294101 1.222622 0.000000 14 C 2.349550 1.449383 2.415270 0.000000 15 N 3.692478 2.559642 3.106509 1.375021 0.000000 16 C 4.398974 3.552878 4.316871 2.126177 1.316885 17 H 5.476537 4.577136 5.237313 3.179342 2.132799 18 H 1.013654 2.066409 2.480249 3.272953 4.561757 19 N 2.333674 3.680575 4.623981 4.095514 5.442826 20 H 3.255459 4.527035 5.546604 4.714541 5.999272 21 H 2.540127 3.955531 4.691170 4.667752 6.041803 22 C 5.814263 5.709815 6.787079 4.468127 4.474257 23 C 7.224394 7.103909 8.174539 5.796618 5.638554 24 O 7.545756 7.666444 8.818371 6.464765 6.539740 25 H 8.462826 8.551301 9.692032 7.313179 7.299555 26 H 8.008250 7.841277 8.866189 6.540765 6.294576 27 H 5.877792 5.574473 6.538599 4.318520 4.120833 28 H 5.609116 5.742545 6.864881 4.686066 4.972712 29 H 4.958305 5.069506 6.238719 3.938497 4.269611 30 H 8.145063 7.879305 8.888995 6.491434 6.103734 31 H 7.508659 6.856662 7.639660 5.438184 4.637870 32 H 9.001068 8.476607 9.329435 7.045389 6.332309 33 O 8.743834 7.754496 8.222929 6.424330 5.215355 34 H 9.319039 8.241178 8.588811 6.983238 5.703413 35 O 10.618833 9.825995 10.465099 8.408447 7.370824 36 H 11.410929 10.555241 11.127015 9.160562 8.057809 37 O 10.166226 9.235827 9.731061 7.897716 6.747070 16 17 18 19 20 16 C 0.000000 17 H 1.080501 0.000000 18 H 5.367839 6.439128 0.000000 19 N 5.696077 6.733385 2.496319 0.000000 20 H 6.049989 7.030455 3.501270 1.007061 0.000000 21 H 6.454797 7.516781 2.280386 1.006501 1.729577 22 C 3.397198 3.545984 6.776852 5.848949 5.671386 23 C 4.412103 4.253328 8.196920 7.121870 6.825285 24 O 5.366735 5.362372 8.470977 7.009873 6.527914 25 H 6.074135 5.943840 9.394139 7.914628 7.402784 26 H 5.090739 4.821775 8.968550 7.941165 7.646522 27 H 3.111417 3.154331 6.833041 6.251257 6.215702 28 H 4.079707 4.427600 6.503846 5.307257 5.028304 29 H 3.334844 3.778940 5.906403 4.747188 4.514870 30 H 4.801134 4.361360 9.142486 8.202344 7.938232 31 H 3.450604 2.687652 8.503643 8.242399 8.273189 32 H 5.080101 4.326811 10.007313 9.437743 9.311451 33 O 4.383366 3.321749 9.686987 9.963994 10.173596 34 H 5.037816 4.003495 10.227936 10.679457 10.945381 35 O 6.289709 5.272120 11.611686 11.435534 11.441160 36 H 7.048409 6.003718 12.392548 12.315509 12.350601 37 O 5.862125 4.829433 11.116867 11.248310 11.381029 21 22 23 24 25 21 H 0.000000 22 C 6.809258 0.000000 23 C 8.110439 1.519955 0.000000 24 O 8.010029 2.374763 1.431976 0.000000 25 H 8.915732 3.222586 1.963151 0.969923 0.000000 26 H 8.911389 2.196712 1.099319 2.081759 2.330037 27 H 7.152975 1.095344 2.158999 3.313646 4.066052 28 H 6.255720 1.092332 2.195462 2.530194 3.469383 29 H 5.738447 2.187745 2.857156 2.872968 3.663616 30 H 9.192718 3.288199 2.195838 2.573096 2.422802 31 H 9.144870 2.975508 2.809917 4.192476 4.498356 32 H 10.393196 3.763720 2.812031 3.943584 3.855677 33 O 10.777607 5.410070 5.312828 6.628055 6.815924 34 H 11.454639 6.290896 6.243544 7.577251 7.761898 35 O 12.345759 6.103337 5.341016 6.440773 6.258558 36 H 13.210881 7.011103 6.275475 7.384013 7.181233 37 O 12.091952 6.863329 6.395140 7.403453 7.334775 26 27 28 29 30 26 H 0.000000 27 H 2.432992 0.000000 28 H 2.721846 1.776606 0.000000 29 H 3.915371 3.059005 2.429478 0.000000 30 H 2.797819 3.834443 4.137998 3.459836 0.000000 31 H 2.850159 2.494916 4.014705 4.289520 3.056362 32 H 2.512320 3.613965 4.713433 5.048241 2.526846 33 O 5.323388 4.814718 6.450894 6.331089 4.869050 34 H 6.197466 5.620443 7.307331 7.236711 5.822401 35 O 5.085147 5.762367 7.127942 7.137530 4.448285 36 H 5.959232 6.604789 8.027415 8.083154 5.404332 37 O 6.569507 6.622586 7.955379 7.199046 5.007803 31 32 33 34 35 31 H 0.000000 32 H 1.783721 0.000000 33 O 2.556521 3.368708 0.000000 34 H 3.455812 4.211136 0.968404 0.000000 35 O 3.330221 2.586486 2.583783 2.982864 0.000000 36 H 4.173374 3.493597 2.987077 3.085574 0.968274 37 O 4.258297 4.269082 2.631781 2.861522 2.629998 36 37 36 H 0.000000 37 O 2.850765 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.403373 -1.161187 -0.210948 2 8 0 3.359519 -0.015432 -0.612496 3 6 0 2.778183 0.840982 0.386247 4 6 0 1.800379 1.782049 -0.311771 5 8 0 0.742524 1.015256 -0.923765 6 6 0 -0.497664 1.303660 -0.284598 7 7 0 -1.235039 0.050537 -0.105150 8 6 0 -2.599931 -0.100100 -0.102807 9 7 0 -3.515194 0.893076 -0.269862 10 6 0 -4.746585 0.461190 -0.217826 11 7 0 -5.092868 -0.871784 -0.007631 12 6 0 -4.184564 -1.941841 0.175462 13 8 0 -4.591198 -3.080853 0.354639 14 6 0 -2.820366 -1.456369 0.112282 15 7 0 -1.633214 -2.139707 0.232285 16 6 0 -0.708290 -1.212600 0.093809 17 1 0 0.358160 -1.384594 0.117981 18 1 0 -6.074852 -1.121659 0.020032 19 7 0 -5.785738 1.326786 -0.371304 20 1 0 -5.592800 2.302680 -0.528076 21 1 0 -6.746302 1.028061 -0.337770 22 6 0 -0.147575 2.004764 1.029292 23 6 0 1.113187 2.766628 0.654720 24 8 0 0.698474 3.965446 -0.009661 25 1 0 1.493076 4.434247 -0.308966 26 1 0 1.738692 3.016310 1.523573 27 1 0 0.073756 1.264834 1.806013 28 1 0 -0.954752 2.650262 1.382825 29 1 0 -1.111278 1.934371 -0.933500 30 1 0 2.323409 2.307182 -1.118970 31 1 0 2.245437 0.239275 1.130259 32 1 0 3.566809 1.413321 0.890984 33 8 0 3.536175 -1.955240 0.898108 34 1 0 3.947115 -2.766880 1.230035 35 8 0 5.491979 -0.291279 0.611754 36 1 0 6.283561 -0.783087 0.874577 37 8 0 4.926662 -1.965279 -1.336330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4310189 0.1149924 0.0945740 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2184.8254847336 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.50D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002195 0.000182 -0.000141 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) = -1531.24602996 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -0.014768667 -0.001153410 0.005253158 2 8 0.001619716 0.000958869 -0.003999179 3 6 0.002155930 0.000510389 0.003953289 4 6 -0.006100304 -0.003964591 -0.002509280 5 8 0.005187454 0.002629675 0.000672603 6 6 -0.004110100 -0.007726249 -0.001829151 7 7 -0.001799870 0.007687663 0.002162617 8 6 0.000016814 -0.000928951 0.001041735 9 7 0.000466648 0.004604680 -0.000156375 10 6 -0.001254867 -0.011708281 -0.004457740 11 7 0.002849588 0.011650051 0.015297579 12 6 -0.003125245 -0.000208911 -0.017195036 13 8 0.001041948 0.000878965 0.005157823 14 6 0.000674907 -0.005253471 0.004173038 15 7 -0.000333574 0.007620313 -0.002274751 16 6 0.001316515 -0.008776895 -0.004461507 17 1 -0.001093220 0.000246848 0.000627131 18 1 -0.000591177 -0.001361368 -0.003390579 19 7 0.000889201 -0.001281339 0.003900332 20 1 -0.000361806 0.001406762 -0.001493800 21 1 -0.000111254 0.000352998 -0.000020511 22 6 0.002260596 -0.001312832 0.001311569 23 6 0.001319494 0.005553933 0.006113463 24 8 0.000549508 -0.002432501 -0.004008686 25 1 -0.000573638 0.000137589 0.000101386 26 1 -0.000269414 -0.000717646 -0.001656595 27 1 -0.000600658 -0.000895293 0.000164705 28 1 0.000159790 0.001741217 0.000028148 29 1 0.001494277 0.000033607 0.001188136 30 1 0.000541038 0.001268812 -0.000058111 31 1 -0.000706612 0.000356765 -0.001693899 32 1 -0.001443853 -0.000044130 -0.000100803 33 8 0.005986015 -0.002024473 0.000351341 34 1 -0.003256663 -0.001053124 -0.001528930 35 8 0.006024510 0.002372007 0.000653179 36 1 -0.003290677 0.000343655 -0.001701324 37 8 0.009237651 0.000488669 0.000385024 ------------------------------------------------------------------- Cartesian Forces: Max 0.017195036 RMS 0.004225795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009352228 RMS 0.001860383 Search for a local minimum. Step number 2 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-02 DEPred=-1.45D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 5.0454D-01 1.0446D+00 Trust test= 1.03D+00 RLast= 3.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00465 0.00695 0.00813 0.01260 Eigenvalues --- 0.01352 0.01464 0.01567 0.01618 0.01633 Eigenvalues --- 0.02000 0.02011 0.02079 0.02079 0.02089 Eigenvalues --- 0.02210 0.02266 0.02380 0.02416 0.03117 Eigenvalues --- 0.03135 0.03163 0.03187 0.03615 0.04323 Eigenvalues --- 0.04930 0.05067 0.05407 0.05435 0.05639 Eigenvalues --- 0.05935 0.06179 0.06717 0.07144 0.07709 Eigenvalues --- 0.07928 0.08516 0.11190 0.11739 0.12940 Eigenvalues --- 0.13662 0.13737 0.14942 0.15667 0.15893 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16294 0.16320 0.18115 0.20069 0.21106 Eigenvalues --- 0.21633 0.21946 0.22718 0.23633 0.23921 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25283 0.27044 0.29177 0.29947 0.30127 Eigenvalues --- 0.31238 0.34079 0.34096 0.34163 0.34292 Eigenvalues --- 0.34311 0.34330 0.34395 0.35807 0.37365 Eigenvalues --- 0.38147 0.38606 0.40179 0.41849 0.42535 Eigenvalues --- 0.43868 0.44159 0.44985 0.45287 0.45457 Eigenvalues --- 0.47082 0.47479 0.48046 0.48348 0.49971 Eigenvalues --- 0.50927 0.51213 0.51839 0.52378 0.52931 Eigenvalues --- 0.53415 0.60128 0.61983 0.74959 0.93367 RFO step: Lambda=-3.34271861D-03 EMin= 2.64525977D-03 Quartic linear search produced a step of 0.17131. Iteration 1 RMS(Cart)= 0.06902611 RMS(Int)= 0.00173539 Iteration 2 RMS(Cart)= 0.00272082 RMS(Int)= 0.00007916 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00007905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02570 -0.00338 -0.00583 -0.00615 -0.01198 3.01372 R2 3.05444 0.00423 -0.00028 0.01030 0.01003 3.06447 R3 3.05800 0.00394 0.00038 0.00935 0.00973 3.06773 R4 2.79455 -0.00864 -0.00709 -0.01078 -0.01787 2.77668 R5 2.71811 -0.00107 0.00702 -0.00541 0.00160 2.71971 R6 2.88388 -0.00124 0.00107 -0.00516 -0.00409 2.87979 R7 2.06959 -0.00025 0.00020 -0.00093 -0.00073 2.06887 R8 2.07377 -0.00075 0.00098 -0.00289 -0.00191 2.07185 R9 2.72643 -0.00285 0.00022 -0.00972 -0.00946 2.71696 R10 2.91271 0.00139 0.00585 0.00183 0.00767 2.92039 R11 2.07086 0.00062 0.00005 0.00207 0.00211 2.07298 R12 2.69230 -0.00110 -0.00494 -0.00154 -0.00646 2.68584 R13 2.76846 -0.00428 -0.01389 -0.01032 -0.02421 2.74425 R14 2.89098 0.00236 0.00165 0.00919 0.01081 2.90179 R15 2.06611 0.00061 -0.00099 0.00244 0.00145 2.06756 R16 2.59494 -0.00012 0.00303 -0.00095 0.00208 2.59702 R17 2.61341 0.00414 0.00304 0.00814 0.01120 2.62461 R18 2.57170 0.00060 0.00310 0.00032 0.00340 2.57511 R19 2.62823 0.00117 0.00544 0.00151 0.00694 2.63517 R20 2.46793 0.00309 -0.00309 0.00668 0.00357 2.47150 R21 2.63270 -0.00839 -0.00708 -0.02013 -0.02722 2.60548 R22 2.57215 0.00234 -0.00312 0.00643 0.00331 2.57545 R23 2.67485 0.00935 0.00440 0.02219 0.02660 2.70145 R24 1.91553 -0.00042 -0.00076 -0.00082 -0.00157 1.91395 R25 2.31042 -0.00325 -0.00063 -0.00385 -0.00447 2.30595 R26 2.73894 -0.00372 0.00412 -0.01216 -0.00802 2.73091 R27 2.59841 0.00324 0.00372 0.00586 0.00956 2.60797 R28 2.48855 -0.00552 -0.00061 -0.01055 -0.01115 2.47740 R29 2.04185 -0.00019 -0.00034 -0.00049 -0.00083 2.04102 R30 1.90307 0.00022 -0.00231 0.00138 -0.00093 1.90214 R31 1.90201 -0.00033 -0.00245 0.00002 -0.00243 1.89958 R32 2.87230 0.00219 0.00295 0.00909 0.01201 2.88431 R33 2.06990 -0.00006 -0.00035 -0.00009 -0.00044 2.06946 R34 2.06421 -0.00022 -0.00066 -0.00049 -0.00115 2.06306 R35 2.70604 -0.00443 0.00205 -0.01306 -0.01101 2.69504 R36 2.07741 0.00019 0.00182 -0.00004 0.00178 2.07919 R37 1.83289 0.00026 -0.00081 0.00085 0.00004 1.83293 R38 1.83002 0.00163 -0.00404 0.00510 0.00106 1.83108 R39 1.82977 0.00165 -0.00408 0.00515 0.00107 1.83084 A1 1.74553 0.00130 -0.01110 0.01782 0.00679 1.75232 A2 1.75320 0.00146 -0.00737 0.01664 0.00937 1.76258 A3 2.01412 0.00124 0.00127 0.01205 0.01338 2.02750 A4 1.85061 -0.00019 0.00819 -0.00872 -0.00094 1.84967 A5 2.03185 -0.00136 0.00330 -0.01378 -0.01086 2.02099 A6 2.02767 -0.00176 0.00357 -0.01659 -0.01337 2.01430 A7 2.11230 0.00369 0.00756 0.01391 0.02147 2.13377 A8 1.88444 -0.00105 -0.00210 -0.00683 -0.00889 1.87555 A9 1.91898 -0.00070 0.00408 -0.01335 -0.00924 1.90974 A10 1.91713 -0.00033 0.00079 -0.00890 -0.00809 1.90904 A11 1.91542 0.00144 -0.00288 0.01535 0.01240 1.92782 A12 1.92753 0.00081 0.00085 0.00788 0.00865 1.93618 A13 1.90039 -0.00018 -0.00069 0.00565 0.00477 1.90516 A14 1.91354 0.00070 0.00499 0.00255 0.00753 1.92107 A15 1.97443 -0.00036 0.00113 -0.00678 -0.00565 1.96878 A16 1.90351 -0.00010 -0.00268 -0.00009 -0.00286 1.90064 A17 1.85311 -0.00053 -0.00127 -0.00260 -0.00391 1.84920 A18 1.86730 0.00048 0.00048 0.01140 0.01189 1.87919 A19 1.94826 -0.00013 -0.00233 -0.00333 -0.00572 1.94254 A20 1.91810 0.00270 0.00218 0.01447 0.01664 1.93474 A21 1.89646 -0.00004 -0.01010 0.00220 -0.00787 1.88859 A22 1.85342 -0.00129 -0.00046 -0.00484 -0.00542 1.84799 A23 1.91671 0.00083 0.00701 0.00647 0.01350 1.93021 A24 1.98448 0.00148 0.00181 0.00847 0.01021 1.99470 A25 1.85840 0.00012 0.00166 0.00507 0.00682 1.86521 A26 1.95389 -0.00106 0.00012 -0.01677 -0.01667 1.93722 A27 2.20723 -0.00235 -0.00220 -0.01011 -0.01238 2.19485 A28 2.22330 0.00272 0.00420 0.01061 0.01473 2.23803 A29 1.85266 -0.00037 -0.00200 -0.00049 -0.00248 1.85018 A30 2.19965 -0.00155 -0.00027 -0.00827 -0.00855 2.19111 A31 1.83877 -0.00033 0.00157 -0.00046 0.00112 1.83989 A32 2.24474 0.00188 -0.00131 0.00873 0.00742 2.25215 A33 1.96915 -0.00052 -0.00061 -0.00198 -0.00264 1.96652 A34 2.16131 -0.00143 0.00358 -0.00852 -0.00497 2.15634 A35 2.10024 -0.00237 -0.00497 -0.00863 -0.01358 2.08666 A36 2.02163 0.00380 0.00138 0.01715 0.01855 2.04018 A37 2.19361 0.00250 0.00127 0.01186 0.01313 2.20675 A38 2.07233 0.00227 0.00396 0.01704 0.02100 2.09332 A39 2.01724 -0.00477 -0.00523 -0.02890 -0.03413 1.98311 A40 2.10576 -0.00415 -0.01419 -0.01323 -0.02743 2.07832 A41 1.92317 -0.00147 -0.00182 -0.00613 -0.00792 1.91526 A42 2.25425 0.00561 0.01601 0.01936 0.03534 2.28960 A43 2.07437 -0.00095 -0.00112 -0.00398 -0.00506 2.06930 A44 1.94044 -0.00069 -0.00274 -0.00127 -0.00403 1.93641 A45 2.26838 0.00165 0.00386 0.00525 0.00909 2.27747 A46 1.82074 0.00081 0.00115 0.00174 0.00294 1.82367 A47 1.97211 0.00058 0.00200 0.00058 0.00248 1.97459 A48 2.12297 -0.00075 -0.00215 -0.00313 -0.00547 2.11750 A49 2.18806 0.00016 0.00014 0.00229 0.00223 2.19029 A50 2.08008 -0.00270 -0.00595 -0.01644 -0.02240 2.05767 A51 2.13662 0.00146 0.00294 0.00900 0.01192 2.14854 A52 2.06649 0.00124 0.00301 0.00741 0.01040 2.07689 A53 1.78020 -0.00038 -0.00011 0.00440 0.00422 1.78442 A54 1.92375 -0.00072 -0.00155 -0.01036 -0.01192 1.91183 A55 1.96025 0.00107 0.00250 0.00963 0.01225 1.97249 A56 1.92383 0.00034 0.00041 0.00511 0.00558 1.92941 A57 1.97849 -0.00052 -0.00191 -0.01192 -0.01385 1.96465 A58 1.89547 0.00015 0.00055 0.00287 0.00344 1.89891 A59 1.77640 -0.00035 -0.00358 0.00335 -0.00028 1.77612 A60 1.95300 -0.00001 0.00680 -0.00754 -0.00082 1.95218 A61 1.96816 -0.00055 -0.00454 -0.00706 -0.01169 1.95647 A62 1.86893 -0.00013 -0.00420 -0.00003 -0.00414 1.86480 A63 1.97255 0.00016 -0.00080 0.00015 -0.00078 1.97177 A64 1.91913 0.00082 0.00587 0.01051 0.01640 1.93553 A65 1.88657 0.00032 0.00222 0.00121 0.00343 1.89000 A66 2.00342 -0.00287 -0.01240 -0.01464 -0.02703 1.97639 A67 1.99864 -0.00382 -0.01323 -0.02102 -0.03426 1.96439 D1 0.95072 0.00080 0.00386 0.01763 0.02161 0.97233 D2 -0.94342 0.00031 0.00046 0.01811 0.01844 -0.92498 D3 -3.13809 0.00074 0.00060 0.01997 0.02058 -3.11751 D4 3.04048 -0.00173 -0.00337 -0.04976 -0.05306 2.98742 D5 -1.42709 0.00023 -0.01258 -0.02809 -0.04093 -1.46802 D6 0.85824 -0.00347 0.00133 -0.07008 -0.06857 0.78967 D7 -3.03052 0.00152 0.00066 0.04476 0.04539 -2.98513 D8 1.44266 -0.00033 0.01264 0.02224 0.03513 1.47779 D9 -0.84504 0.00314 -0.00104 0.06252 0.06126 -0.78378 D10 -3.10832 0.00109 0.00571 0.07098 0.07670 -3.03162 D11 -1.01902 0.00180 0.00336 0.07772 0.08107 -0.93795 D12 1.07197 0.00094 0.00548 0.07080 0.07628 1.14825 D13 1.08497 0.00040 0.00039 0.00417 0.00455 1.08952 D14 -3.13356 -0.00002 0.00279 -0.00168 0.00110 -3.13246 D15 -0.95431 -0.00051 -0.00152 -0.01096 -0.01246 -0.96677 D16 -1.00657 0.00104 -0.00160 0.01552 0.01396 -0.99261 D17 1.05808 0.00062 0.00080 0.00967 0.01051 1.06859 D18 -3.04585 0.00012 -0.00351 0.00039 -0.00305 -3.04890 D19 -3.10184 -0.00016 0.00057 -0.00625 -0.00575 -3.10759 D20 -1.03719 -0.00058 0.00297 -0.01210 -0.00919 -1.04638 D21 1.14207 -0.00108 -0.00134 -0.02138 -0.02276 1.11931 D22 1.99312 -0.00059 0.00131 -0.01554 -0.01432 1.97879 D23 -0.14540 -0.00024 -0.00209 -0.00724 -0.00941 -0.15481 D24 -2.22815 -0.00006 0.00103 -0.00779 -0.00673 -2.23488 D25 -1.60354 -0.00031 -0.00256 -0.00483 -0.00745 -1.61099 D26 2.68944 0.00003 0.00129 -0.00351 -0.00221 2.68723 D27 0.51496 -0.00062 -0.00830 -0.00611 -0.01432 0.50064 D28 0.49593 -0.00001 0.00339 -0.00737 -0.00404 0.49188 D29 -1.49429 0.00034 0.00724 -0.00605 0.00120 -1.49309 D30 2.61443 -0.00032 -0.00235 -0.00865 -0.01091 2.60352 D31 2.52485 0.00018 0.00198 0.00300 0.00489 2.52974 D32 0.53464 0.00053 0.00583 0.00432 0.01014 0.54477 D33 -1.63984 -0.00012 -0.00376 0.00172 -0.00197 -1.64181 D34 -2.40982 -0.00067 0.00331 0.01035 0.01353 -2.39630 D35 -0.26874 0.00033 -0.00077 0.01887 0.01817 -0.25057 D36 1.84703 -0.00125 0.00289 -0.00055 0.00238 1.84941 D37 -2.60188 -0.00074 -0.00318 -0.01926 -0.02248 -2.62436 D38 0.53876 -0.00047 -0.00345 0.00122 -0.00223 0.53653 D39 1.62155 -0.00001 0.00329 -0.01990 -0.01659 1.60496 D40 -1.52100 0.00025 0.00302 0.00058 0.00366 -1.51734 D41 -0.53830 0.00028 0.00082 -0.00778 -0.00700 -0.54530 D42 2.60234 0.00055 0.00055 0.01271 0.01325 2.61559 D43 0.57340 -0.00066 0.00374 -0.02450 -0.02069 0.55271 D44 -1.46974 -0.00055 0.00399 -0.02824 -0.02418 -1.49392 D45 2.69736 -0.00097 0.00266 -0.03116 -0.02842 2.66894 D46 2.65782 -0.00070 -0.00807 -0.02009 -0.02816 2.62966 D47 0.61468 -0.00059 -0.00782 -0.02383 -0.03165 0.58303 D48 -1.50141 -0.00101 -0.00915 -0.02675 -0.03589 -1.53730 D49 -1.51832 -0.00025 -0.00452 -0.01983 -0.02437 -1.54269 D50 2.72173 -0.00014 -0.00428 -0.02357 -0.02786 2.69387 D51 0.60564 -0.00056 -0.00561 -0.02649 -0.03211 0.57353 D52 0.00201 0.00013 0.00026 0.01016 0.01028 0.01229 D53 -3.13262 0.00016 0.00147 0.00976 0.01109 -3.12154 D54 -3.13880 -0.00009 0.00048 -0.00679 -0.00628 3.13811 D55 0.00976 -0.00006 0.00169 -0.00719 -0.00547 0.00429 D56 3.13253 -0.00010 -0.00150 -0.00655 -0.00822 3.12431 D57 -0.01835 -0.00082 -0.00367 -0.03594 -0.03966 -0.05802 D58 -0.00986 0.00012 -0.00173 0.01059 0.00886 -0.00100 D59 3.12244 -0.00060 -0.00389 -0.01880 -0.02257 3.09987 D60 -3.13806 -0.00008 0.00061 -0.00463 -0.00401 3.14111 D61 -0.00505 -0.00012 -0.00088 -0.00419 -0.00507 -0.01012 D62 3.13627 0.00001 -0.00092 0.00248 0.00155 3.13782 D63 -0.00711 -0.00002 -0.00122 0.00208 0.00085 -0.00626 D64 0.00188 0.00005 0.00034 0.00216 0.00249 0.00436 D65 -3.14150 0.00003 0.00003 0.00175 0.00179 -3.13971 D66 0.00504 0.00012 0.00087 0.00420 0.00505 0.01009 D67 -3.13753 0.00011 0.00075 0.00369 0.00444 -3.13309 D68 -0.00229 -0.00007 -0.00039 -0.00270 -0.00309 -0.00538 D69 3.14001 -0.00005 -0.00024 -0.00228 -0.00248 3.13753 D70 3.14023 -0.00006 -0.00027 -0.00220 -0.00248 3.13776 D71 -0.00065 -0.00004 -0.00012 -0.00177 -0.00186 -0.00251 D72 0.00323 0.00013 0.00054 0.00546 0.00599 0.00922 D73 3.14051 -0.00009 -0.00024 -0.00385 -0.00410 3.13641 D74 -3.13927 0.00012 0.00042 0.00498 0.00541 -3.13386 D75 -0.00198 -0.00010 -0.00035 -0.00434 -0.00468 -0.00666 D76 3.14074 -0.00007 -0.00010 -0.00407 -0.00406 3.13668 D77 -0.00117 -0.00001 -0.00020 0.00031 0.00010 -0.00107 D78 -0.00154 -0.00008 -0.00025 -0.00447 -0.00462 -0.00616 D79 3.13973 -0.00002 -0.00035 -0.00009 -0.00046 3.13927 D80 0.00131 0.00001 0.00022 -0.00003 0.00019 0.00151 D81 -3.13811 0.00005 0.00059 0.00047 0.00108 -3.13703 D82 -3.14063 0.00008 0.00011 0.00482 0.00501 -3.13562 D83 0.00313 0.00011 0.00048 0.00532 0.00589 0.00902 D84 0.00125 0.00009 0.00019 0.00414 0.00435 0.00560 D85 3.14080 0.00005 -0.00015 0.00366 0.00352 -3.13886 D86 0.00532 -0.00013 0.00095 -0.00904 -0.00811 -0.00279 D87 -3.12657 0.00062 0.00320 0.02167 0.02493 -3.10165 D88 -0.63361 0.00034 -0.00365 0.01679 0.01319 -0.62041 D89 1.41818 0.00011 0.00061 0.00987 0.01052 1.42871 D90 -2.74906 0.00115 0.00459 0.02308 0.02771 -2.72135 D91 1.40948 -0.00053 -0.00530 0.00938 0.00410 1.41358 D92 -2.82192 -0.00076 -0.00104 0.00246 0.00143 -2.82049 D93 -0.70597 0.00027 0.00294 0.01566 0.01861 -0.68736 D94 -2.74495 -0.00044 -0.00563 0.00849 0.00291 -2.74204 D95 -0.69316 -0.00067 -0.00136 0.00156 0.00024 -0.69292 D96 1.42279 0.00036 0.00262 0.01477 0.01742 1.44021 D97 -1.14309 0.00017 -0.00111 0.02095 0.01968 -1.12341 D98 -3.07542 0.00066 0.00200 0.02064 0.02265 -3.05277 D99 1.05841 0.00006 0.00201 0.01412 0.01628 1.07469 Item Value Threshold Converged? Maximum Force 0.009352 0.000450 NO RMS Force 0.001860 0.000300 NO Maximum Displacement 0.371939 0.001800 NO RMS Displacement 0.069004 0.001200 NO Predicted change in Energy=-2.126858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.008259 -0.121933 0.033012 2 8 0 0.073879 0.010801 1.620148 3 6 0 1.328288 0.030390 2.325412 4 6 0 1.014890 0.007517 3.816584 5 8 0 0.327739 -1.208454 4.157727 6 6 0 1.132121 -2.025608 4.997533 7 7 0 1.015642 -3.399114 4.540608 8 6 0 1.124886 -4.519615 5.328770 9 7 0 1.347486 -4.523794 6.673147 10 6 0 1.406337 -5.731899 7.170660 11 7 0 1.270240 -6.875562 6.412705 12 6 0 1.042937 -6.937660 5.002712 13 8 0 0.948148 -8.028826 4.464759 14 6 0 0.971131 -5.599984 4.460601 15 7 0 0.763291 -5.167457 3.166636 16 6 0 0.797584 -3.859480 3.248514 17 1 0 0.636736 -3.175370 2.428360 18 1 0 1.328702 -7.784911 6.854828 19 7 0 1.614236 -5.899189 8.507152 20 1 0 1.708913 -5.074139 9.075933 21 1 0 1.664387 -6.802085 8.946152 22 6 0 2.552549 -1.448934 4.909324 23 6 0 2.285204 0.038583 4.696132 24 8 0 2.027388 0.600498 5.981314 25 1 0 1.775033 1.529446 5.862296 26 1 0 3.119033 0.558096 4.200746 27 1 0 3.067649 -1.875055 4.041936 28 1 0 3.148526 -1.643602 5.803067 29 1 0 0.762304 -2.001024 6.026948 30 1 0 0.346597 0.844936 4.052085 31 1 0 1.917460 -0.848630 2.044728 32 1 0 1.883242 0.936630 2.055604 33 8 0 0.831146 -1.491375 -0.190064 34 1 0 0.784152 -1.824908 -1.098600 35 8 0 0.974144 1.084776 -0.429667 36 1 0 0.940335 1.246091 -1.384382 37 8 0 -1.356553 -0.096204 -0.550464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.594793 0.000000 3 C 2.657942 1.439209 0.000000 4 C 3.921608 2.389528 1.523921 0.000000 5 O 4.278632 2.826718 2.427594 1.437755 0.000000 6 C 5.437915 4.083328 3.377254 2.354141 1.421283 7 N 5.666278 4.587323 4.094672 3.482721 2.327832 8 C 6.976294 5.948375 5.455647 4.774278 3.601468 9 N 8.081201 6.907780 6.296329 5.366875 4.284705 10 C 9.187971 8.097051 7.529043 6.659125 5.541001 11 N 9.377981 8.474779 8.025055 7.360830 6.171657 12 C 8.500415 7.788576 7.470146 7.045790 5.835179 13 O 9.114497 8.572734 8.346992 8.062716 6.855411 14 C 7.111384 6.352491 6.032222 5.644531 4.448732 15 N 5.989341 5.448052 5.295705 5.221694 4.104348 16 C 4.995807 4.260798 4.032971 3.914536 2.841719 17 H 3.934106 3.334922 3.281119 3.492984 2.637224 18 H 10.346297 9.473626 9.032970 8.369668 7.178166 19 N 10.383652 9.204972 8.570623 7.566361 6.524995 20 H 10.452150 9.171623 8.471754 7.346131 6.406240 21 H 11.263491 10.129929 9.519972 8.550146 7.483605 22 C 5.665429 4.369589 3.219288 2.383217 2.360616 23 C 5.199079 3.788458 2.556574 1.545402 2.382572 24 O 6.328354 4.814947 3.765553 2.462283 3.080030 25 H 6.315674 4.816226 3.867338 2.660643 3.535012 26 H 5.254750 4.028893 2.646152 2.208650 3.303615 27 H 5.348468 4.287676 3.098798 2.794401 2.822210 28 H 6.750874 5.448607 4.267271 3.350330 3.294440 29 H 6.328666 4.892981 4.260089 2.997290 2.076295 30 H 4.148940 2.585434 2.146765 1.096971 2.056192 31 H 2.878104 2.077903 1.094798 2.164969 2.668605 32 H 2.964660 2.078600 1.096376 2.172174 3.382292 33 O 1.621646 2.471206 2.981701 4.281783 4.385972 34 H 2.192849 3.356473 3.932184 5.250720 5.311997 35 O 1.623371 2.483071 2.971128 4.380958 5.169229 36 H 2.186396 3.362126 3.923138 5.346931 6.092212 37 O 1.469355 2.601757 3.936376 4.970473 5.122597 6 7 8 9 10 6 C 0.000000 7 N 1.452194 0.000000 8 C 2.515918 1.374284 0.000000 9 N 3.015791 2.433669 1.362687 0.000000 10 C 4.305144 3.537188 2.222927 1.307861 0.000000 11 N 5.054091 3.956672 2.597408 2.367406 1.378762 12 C 4.912864 3.568696 2.441305 2.951246 2.507174 13 O 6.029621 4.630825 3.618330 4.161934 3.578787 14 C 3.618062 2.202773 1.394473 2.489013 2.747950 15 N 3.655056 2.253556 2.285886 3.612645 4.094424 16 C 2.556184 1.388882 2.206892 3.531546 4.388595 17 H 2.857973 2.157596 3.233831 4.510169 5.442199 18 H 6.054565 4.968786 3.610063 3.266228 2.078614 19 N 5.249237 4.726749 3.499257 2.307909 1.362872 20 H 5.124409 4.884209 3.832729 2.491363 2.038201 21 H 6.220099 5.604453 4.311169 3.233820 2.089081 22 C 1.535561 2.510227 3.412219 3.744064 4.977070 23 C 2.383553 3.667934 4.745918 5.059959 6.339886 24 O 2.943766 4.369916 5.239836 5.215292 6.472982 25 H 3.714775 5.158899 6.107248 6.122253 7.387481 26 H 3.355327 4.494361 5.570657 5.922563 7.163641 27 H 2.163816 2.604259 3.524765 4.110724 5.236804 28 H 2.204699 3.037239 3.548454 3.506606 4.649699 29 H 1.094104 2.056220 2.638601 2.669153 3.955032 30 H 3.122650 4.324146 5.569027 6.057640 7.355495 31 H 3.274308 3.680715 4.988911 5.937504 7.098080 32 H 4.241932 5.072145 6.407756 7.171120 8.417869 33 O 5.223711 5.104191 6.301909 7.521026 8.514290 34 H 6.109354 5.859384 6.977724 8.246295 9.166916 35 O 6.257311 6.694074 8.036885 9.057891 10.218552 36 H 7.174235 7.529217 8.851206 9.918725 11.049807 37 O 6.379371 6.515791 7.764631 8.893589 9.950395 11 12 13 14 15 11 N 0.000000 12 C 1.429546 0.000000 13 O 2.286538 1.220255 0.000000 14 C 2.351016 1.445136 2.428955 0.000000 15 N 3.702915 2.565734 3.147495 1.380080 0.000000 16 C 4.396846 3.551422 4.345730 2.128057 1.310986 17 H 5.474280 4.576801 5.272564 3.181284 2.128257 18 H 1.012821 2.056655 2.432436 3.260995 4.557797 19 N 2.336311 3.699447 4.617356 4.108246 5.457165 20 H 3.245049 4.528506 5.529183 4.703416 5.985206 21 H 2.564976 3.994409 4.701146 4.695298 6.073449 22 C 5.775185 5.693309 6.787247 4.464689 4.479489 23 C 7.195983 7.092614 8.180730 5.794454 5.635462 24 O 7.526675 7.664896 8.827793 6.471029 6.541381 25 H 8.438123 8.542056 9.695226 7.310251 7.289630 26 H 7.973084 7.819187 8.861020 6.527094 6.277011 27 H 5.818616 5.536472 6.522267 4.294853 4.112922 28 H 5.592228 5.753357 6.885043 4.711286 5.005763 29 H 4.916088 5.049573 6.229716 3.930593 4.267046 30 H 8.125991 7.871301 8.903697 6.487982 6.091512 31 H 7.471413 6.825741 7.638804 5.413625 4.609019 32 H 8.966072 8.449615 9.330479 7.024477 6.304646 33 O 8.531051 7.528067 8.026165 6.207169 4.978516 34 H 9.064496 7.964496 8.334654 6.722415 5.418977 35 O 10.501081 9.688908 10.344748 8.282556 7.215835 36 H 11.263421 10.381680 10.965245 9.001861 7.866175 37 O 10.067047 9.132405 9.663881 7.798748 6.635373 16 17 18 19 20 16 C 0.000000 17 H 1.080060 0.000000 18 H 5.356920 6.428087 0.000000 19 N 5.699176 6.732488 2.523421 0.000000 20 H 6.022020 6.996078 3.525075 1.006569 0.000000 21 H 6.470962 7.529325 2.335009 1.005215 1.733385 22 C 3.413053 3.578562 6.739985 5.799101 5.586990 23 C 4.416278 4.264942 8.172021 7.087398 6.756825 24 O 5.373270 5.367921 8.459685 6.985448 6.471445 25 H 6.068590 5.934891 9.377717 7.887061 7.344328 26 H 5.080439 4.820988 8.936174 7.906079 7.581422 27 H 3.117798 3.194336 6.772201 6.184191 6.117306 28 H 4.118591 4.477058 6.491043 5.270307 4.955070 29 H 3.342873 3.787438 5.870225 4.698179 4.431299 30 H 4.793813 4.345517 9.126563 8.181549 7.882284 31 H 3.430517 2.683496 8.461424 8.207497 8.205867 32 H 5.060076 4.312919 9.970223 9.403364 9.243633 33 O 4.175268 3.119260 9.459739 9.781801 9.973233 34 H 4.799694 3.779541 9.953652 10.467057 10.720718 35 O 6.164889 5.141110 11.483071 11.360115 11.350266 36 H 6.895721 5.846238 12.230879 12.220950 12.245579 37 O 5.764961 4.725236 11.007504 11.159777 11.262523 21 22 23 24 25 21 H 0.000000 22 C 6.763212 0.000000 23 C 8.077303 1.526312 0.000000 24 O 7.982498 2.371735 1.426152 0.000000 25 H 8.884639 3.222333 1.960328 0.969944 0.000000 26 H 8.877339 2.202535 1.100261 2.088998 2.347469 27 H 7.091975 1.095112 2.168456 3.312354 4.071264 28 H 6.220257 1.091723 2.190976 2.514897 3.458066 29 H 5.690842 2.181482 2.872332 2.893171 3.676540 30 H 9.174170 3.295894 2.196178 2.570357 2.405379 31 H 9.117967 2.994931 2.819987 4.196280 4.499928 32 H 10.364133 3.779234 2.817881 3.942710 3.854095 33 O 10.600395 5.382267 5.322591 6.625167 6.829887 34 H 11.244738 6.274053 6.269344 7.586397 7.790226 35 O 12.271307 6.116851 5.393256 6.514946 6.358298 36 H 13.115537 7.033714 6.343454 7.473417 7.300093 37 O 12.011687 6.849835 6.388062 7.389220 7.319362 26 27 28 29 30 26 H 0.000000 27 H 2.438869 0.000000 28 H 2.723193 1.778116 0.000000 29 H 3.929159 3.044792 2.423206 0.000000 30 H 2.791197 3.847411 4.136371 3.488895 0.000000 31 H 2.840962 2.522958 4.033933 4.303542 3.060270 32 H 2.504416 3.640591 4.722501 5.065362 2.521036 33 O 5.358542 4.801976 6.427367 6.238247 4.867131 34 H 6.262064 5.625121 7.297681 7.127758 5.817996 35 O 5.130171 5.756612 7.142755 7.159254 4.531825 36 H 6.034378 6.611500 8.055176 8.093409 5.483486 37 O 6.559952 6.620272 7.940877 7.168001 4.996991 31 32 33 34 35 31 H 0.000000 32 H 1.785621 0.000000 33 O 2.566612 3.470611 0.000000 34 H 3.481095 4.333947 0.968963 0.000000 35 O 3.278800 2.650467 2.591218 2.991627 0.000000 36 H 4.135387 3.580271 2.988652 3.088220 0.968838 37 O 4.245035 4.284228 2.619622 2.805618 2.615618 36 37 36 H 0.000000 37 O 2.787987 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.332863 -1.174892 -0.214335 2 8 0 3.365921 0.035295 -0.593593 3 6 0 2.778110 0.890399 0.403702 4 6 0 1.801979 1.819240 -0.308168 5 8 0 0.749373 1.054042 -0.919423 6 6 0 -0.498491 1.319649 -0.293056 7 7 0 -1.196799 0.058231 -0.119686 8 6 0 -2.560757 -0.109445 -0.107072 9 7 0 -3.482166 0.881352 -0.269070 10 6 0 -4.712068 0.440048 -0.213472 11 7 0 -5.038141 -0.882674 -0.001183 12 6 0 -4.121529 -1.964245 0.182200 13 8 0 -4.559614 -3.088131 0.366550 14 6 0 -2.764844 -1.471418 0.111863 15 7 0 -1.562086 -2.138664 0.224897 16 6 0 -0.653874 -1.203614 0.085194 17 1 0 0.414435 -1.362470 0.082197 18 1 0 -6.010416 -1.164020 0.035317 19 7 0 -5.747179 1.312910 -0.368638 20 1 0 -5.526207 2.281367 -0.531255 21 1 0 -6.711728 1.031343 -0.339929 22 6 0 -0.164226 2.042199 1.020008 23 6 0 1.104969 2.807120 0.654400 24 8 0 0.692087 3.997404 -0.013929 25 1 0 1.484344 4.460784 -0.327617 26 1 0 1.730145 3.044347 1.528157 27 1 0 0.043664 1.303930 1.801680 28 1 0 -0.966012 2.699792 1.361431 29 1 0 -1.126265 1.944394 -0.935440 30 1 0 2.334735 2.349971 -1.106818 31 1 0 2.253073 0.278441 1.144259 32 1 0 3.568416 1.461995 0.904439 33 8 0 3.380648 -2.002102 0.804854 34 1 0 3.743880 -2.865903 1.051433 35 8 0 5.428232 -0.416717 0.713388 36 1 0 6.186397 -0.980120 0.928820 37 8 0 4.883047 -1.942059 -1.340282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4240312 0.1177463 0.0960411 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2190.8468968330 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.55D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002142 0.000562 0.000538 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) = -1531.24869296 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.000299678 -0.000622635 0.005158756 2 8 -0.000281467 0.001362995 -0.002069515 3 6 -0.000307014 -0.000670681 0.000625503 4 6 -0.000841390 -0.003253666 0.000822818 5 8 0.000055871 0.003928683 -0.000781920 6 6 0.000423418 0.000468292 0.000381667 7 7 -0.000514455 -0.002107536 0.000773010 8 6 0.000266073 -0.000891977 0.001762014 9 7 -0.000499246 0.005454327 -0.004205432 10 6 -0.000383201 -0.007144458 0.000027670 11 7 0.000984041 0.004390626 0.006401768 12 6 -0.000722494 0.000599152 -0.006605954 13 8 -0.000066479 0.000849300 0.000236765 14 6 0.000249750 -0.002711628 0.002015982 15 7 0.000456813 0.002324058 0.000312189 16 6 -0.000162834 -0.002567889 -0.001380106 17 1 -0.000228398 0.000343519 -0.000046916 18 1 -0.000114934 -0.001048530 -0.000732279 19 7 0.000553404 0.000310226 0.000584234 20 1 -0.000105006 0.000904590 0.000169684 21 1 -0.000158582 -0.000729770 0.000097371 22 6 0.001227479 0.000342037 -0.001152212 23 6 -0.000446696 0.000712923 0.002211618 24 8 0.000919883 -0.000726754 -0.002053363 25 1 -0.000394811 0.000187771 0.000127852 26 1 0.000109039 -0.000403732 0.000142653 27 1 0.000445686 -0.000023567 0.000071065 28 1 -0.000334988 0.000430996 0.000331287 29 1 -0.000388964 0.000020689 0.000243065 30 1 0.000000185 0.000049933 -0.000107087 31 1 0.000344521 0.000391918 -0.000420026 32 1 -0.000643780 0.000228151 0.000348430 33 8 0.004396561 0.000570046 0.000761067 34 1 -0.002653192 -0.001738002 -0.000846765 35 8 0.004386569 -0.000783239 0.001310737 36 1 -0.002335655 0.001488923 -0.001344845 37 8 -0.002936029 0.000064907 -0.003170786 ------------------------------------------------------------------- Cartesian Forces: Max 0.007144458 RMS 0.001908619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004807127 RMS 0.000890263 Search for a local minimum. Step number 3 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.66D-03 DEPred=-2.13D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 8.4853D-01 7.8472D-01 Trust test= 1.25D+00 RLast= 2.62D-01 DXMaxT set to 7.85D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00464 0.00687 0.00803 0.01190 Eigenvalues --- 0.01279 0.01360 0.01566 0.01618 0.01633 Eigenvalues --- 0.01993 0.02007 0.02075 0.02079 0.02090 Eigenvalues --- 0.02195 0.02283 0.02376 0.02413 0.02593 Eigenvalues --- 0.03142 0.03162 0.03187 0.03621 0.04406 Eigenvalues --- 0.04924 0.05106 0.05455 0.05521 0.05643 Eigenvalues --- 0.05862 0.06145 0.06742 0.07143 0.07682 Eigenvalues --- 0.08067 0.08517 0.11249 0.11754 0.12943 Eigenvalues --- 0.13531 0.13701 0.14702 0.15607 0.15936 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16278 0.16307 0.18185 0.20193 0.21099 Eigenvalues --- 0.21659 0.22053 0.22823 0.23655 0.24031 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25120 Eigenvalues --- 0.25367 0.27153 0.29133 0.30095 0.30129 Eigenvalues --- 0.32142 0.34081 0.34099 0.34164 0.34292 Eigenvalues --- 0.34310 0.34329 0.34397 0.35815 0.37129 Eigenvalues --- 0.38194 0.39430 0.39809 0.41477 0.42025 Eigenvalues --- 0.43736 0.43914 0.45015 0.45286 0.45536 Eigenvalues --- 0.47080 0.47419 0.48045 0.48253 0.50069 Eigenvalues --- 0.50945 0.51213 0.51796 0.52453 0.52928 Eigenvalues --- 0.53870 0.59957 0.62242 0.80229 0.93299 RFO step: Lambda=-1.30476052D-03 EMin= 2.64590246D-03 Quartic linear search produced a step of 0.47006. Iteration 1 RMS(Cart)= 0.10637865 RMS(Int)= 0.00365178 Iteration 2 RMS(Cart)= 0.00630580 RMS(Int)= 0.00004091 Iteration 3 RMS(Cart)= 0.00001362 RMS(Int)= 0.00003840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01372 -0.00180 -0.00563 -0.00580 -0.01144 3.00229 R2 3.06447 0.00190 0.00471 0.00351 0.00822 3.07269 R3 3.06773 0.00177 0.00457 0.00351 0.00808 3.07581 R4 2.77668 0.00395 -0.00840 0.00708 -0.00132 2.77536 R5 2.71971 -0.00015 0.00075 0.00257 0.00333 2.72304 R6 2.87979 -0.00041 -0.00192 -0.00060 -0.00252 2.87727 R7 2.06887 -0.00002 -0.00034 0.00014 -0.00020 2.06867 R8 2.07185 -0.00022 -0.00090 -0.00008 -0.00098 2.07087 R9 2.71696 -0.00270 -0.00445 -0.00875 -0.01319 2.70377 R10 2.92039 0.00025 0.00361 0.00168 0.00529 2.92567 R11 2.07298 0.00002 0.00099 -0.00031 0.00068 2.07366 R12 2.68584 0.00112 -0.00304 0.00283 -0.00021 2.68562 R13 2.74425 0.00214 -0.01138 0.00727 -0.00411 2.74014 R14 2.90179 0.00102 0.00508 0.00517 0.01025 2.91204 R15 2.06756 0.00036 0.00068 0.00072 0.00140 2.06896 R16 2.59702 -0.00063 0.00098 -0.00055 0.00044 2.59746 R17 2.62461 0.00086 0.00527 0.00185 0.00714 2.63174 R18 2.57511 -0.00241 0.00160 -0.00555 -0.00395 2.57115 R19 2.63517 -0.00019 0.00326 0.00010 0.00336 2.63854 R20 2.47150 0.00470 0.00168 0.00852 0.01019 2.48168 R21 2.60548 -0.00247 -0.01280 -0.00554 -0.01834 2.58714 R22 2.57545 0.00082 0.00155 0.00014 0.00170 2.57715 R23 2.70145 0.00481 0.01250 0.01225 0.02476 2.72621 R24 1.91395 0.00062 -0.00074 0.00183 0.00109 1.91504 R25 2.30595 -0.00086 -0.00210 -0.00076 -0.00286 2.30309 R26 2.73091 -0.00290 -0.00377 -0.00710 -0.01085 2.72006 R27 2.60797 0.00040 0.00449 0.00097 0.00545 2.61342 R28 2.47740 -0.00195 -0.00524 -0.00260 -0.00784 2.46957 R29 2.04102 0.00029 -0.00039 0.00110 0.00071 2.04173 R30 1.90214 0.00083 -0.00044 0.00160 0.00117 1.90331 R31 1.89958 0.00069 -0.00114 0.00139 0.00025 1.89983 R32 2.88431 -0.00057 0.00565 -0.00297 0.00267 2.88699 R33 2.06946 0.00016 -0.00021 0.00057 0.00037 2.06983 R34 2.06306 0.00001 -0.00054 -0.00005 -0.00059 2.06246 R35 2.69504 -0.00204 -0.00517 -0.00379 -0.00896 2.68608 R36 2.07919 -0.00017 0.00084 -0.00016 0.00068 2.07987 R37 1.83293 0.00027 0.00002 0.00031 0.00033 1.83326 R38 1.83108 0.00152 0.00050 0.00200 0.00250 1.83357 R39 1.83084 0.00165 0.00050 0.00234 0.00284 1.83368 A1 1.75232 0.00011 0.00319 -0.00502 -0.00183 1.75049 A2 1.76258 0.00009 0.00441 -0.00361 0.00079 1.76336 A3 2.02750 0.00063 0.00629 0.00457 0.01088 2.03838 A4 1.84967 -0.00034 -0.00044 -0.00004 -0.00054 1.84913 A5 2.02099 -0.00029 -0.00511 0.00056 -0.00462 2.01637 A6 2.01430 -0.00018 -0.00628 0.00211 -0.00425 2.01005 A7 2.13377 0.00005 0.01009 -0.00013 0.00996 2.14374 A8 1.87555 0.00047 -0.00418 0.00378 -0.00039 1.87515 A9 1.90974 -0.00007 -0.00434 0.00440 0.00007 1.90981 A10 1.90904 -0.00036 -0.00380 -0.00187 -0.00566 1.90338 A11 1.92782 -0.00015 0.00583 -0.00420 0.00159 1.92942 A12 1.93618 0.00005 0.00407 -0.00070 0.00332 1.93950 A13 1.90516 0.00006 0.00224 -0.00125 0.00091 1.90607 A14 1.92107 -0.00034 0.00354 -0.00208 0.00145 1.92253 A15 1.96878 -0.00016 -0.00266 0.00170 -0.00092 1.96786 A16 1.90064 0.00014 -0.00135 -0.00142 -0.00283 1.89782 A17 1.84920 0.00063 -0.00184 0.00435 0.00248 1.85168 A18 1.87919 -0.00018 0.00559 -0.00310 0.00251 1.88170 A19 1.94254 -0.00009 -0.00269 0.00040 -0.00233 1.94021 A20 1.93474 0.00009 0.00782 -0.00308 0.00462 1.93936 A21 1.88859 0.00074 -0.00370 0.00456 0.00088 1.88947 A22 1.84799 -0.00034 -0.00255 0.00282 0.00019 1.84818 A23 1.93021 -0.00027 0.00635 -0.00633 0.00004 1.93025 A24 1.99470 -0.00026 0.00480 -0.00159 0.00325 1.99795 A25 1.86521 -0.00010 0.00320 -0.00217 0.00104 1.86626 A26 1.93722 0.00024 -0.00784 0.00250 -0.00533 1.93189 A27 2.19485 -0.00056 -0.00582 -0.00192 -0.00783 2.18702 A28 2.23803 0.00045 0.00693 0.00164 0.00846 2.24649 A29 1.85018 0.00012 -0.00116 0.00013 -0.00106 1.84912 A30 2.19111 -0.00120 -0.00402 -0.00417 -0.00821 2.18290 A31 1.83989 -0.00001 0.00053 0.00111 0.00165 1.84155 A32 2.25215 0.00121 0.00349 0.00304 0.00652 2.25867 A33 1.96652 -0.00047 -0.00124 -0.00214 -0.00342 1.96310 A34 2.15634 -0.00095 -0.00234 -0.00082 -0.00318 2.15316 A35 2.08666 -0.00042 -0.00638 -0.00304 -0.00941 2.07726 A36 2.04018 0.00137 0.00872 0.00385 0.01258 2.05276 A37 2.20675 0.00004 0.00617 0.00019 0.00636 2.21311 A38 2.09332 0.00106 0.00987 0.00613 0.01600 2.10932 A39 1.98311 -0.00110 -0.01604 -0.00631 -0.02236 1.96076 A40 2.07832 0.00048 -0.01290 0.00126 -0.01166 2.06666 A41 1.91526 -0.00055 -0.00372 -0.00279 -0.00649 1.90876 A42 2.28960 0.00007 0.01661 0.00157 0.01816 2.30775 A43 2.06930 0.00072 -0.00238 0.00248 0.00013 2.06943 A44 1.93641 -0.00043 -0.00189 -0.00241 -0.00432 1.93209 A45 2.27747 -0.00028 0.00427 -0.00006 0.00420 2.28166 A46 1.82367 0.00065 0.00138 0.00282 0.00422 1.82789 A47 1.97459 -0.00032 0.00117 -0.00164 -0.00051 1.97409 A48 2.11750 -0.00006 -0.00257 -0.00068 -0.00335 2.11415 A49 2.19029 0.00038 0.00105 0.00271 0.00366 2.19395 A50 2.05767 -0.00034 -0.01053 -0.00151 -0.01209 2.04558 A51 2.14854 -0.00008 0.00560 -0.00160 0.00396 2.15249 A52 2.07689 0.00041 0.00489 0.00294 0.00778 2.08467 A53 1.78442 -0.00037 0.00198 -0.00104 0.00084 1.78526 A54 1.91183 0.00019 -0.00560 0.00751 0.00190 1.91374 A55 1.97249 0.00017 0.00576 -0.00415 0.00166 1.97415 A56 1.92941 0.00018 0.00262 0.00125 0.00394 1.93335 A57 1.96465 -0.00017 -0.00651 -0.00451 -0.01102 1.95363 A58 1.89891 -0.00001 0.00162 0.00119 0.00281 1.90172 A59 1.77612 0.00005 -0.00013 -0.00148 -0.00163 1.77449 A60 1.95218 -0.00024 -0.00039 0.00380 0.00339 1.95557 A61 1.95647 0.00030 -0.00549 0.00263 -0.00287 1.95360 A62 1.86480 0.00030 -0.00194 0.00086 -0.00109 1.86371 A63 1.97177 -0.00039 -0.00037 -0.00494 -0.00531 1.96646 A64 1.93553 -0.00003 0.00771 -0.00098 0.00673 1.94226 A65 1.89000 0.00034 0.00161 0.00334 0.00495 1.89496 A66 1.97639 -0.00078 -0.01271 -0.00742 -0.02012 1.95626 A67 1.96439 -0.00111 -0.01610 -0.00929 -0.02540 1.93899 D1 0.97233 0.00037 0.01016 0.01670 0.02685 0.99918 D2 -0.92498 0.00067 0.00867 0.01902 0.02770 -0.89728 D3 -3.11751 0.00046 0.00967 0.01634 0.02600 -3.09151 D4 2.98742 -0.00140 -0.02494 -0.05504 -0.07999 2.90742 D5 -1.46802 -0.00135 -0.01924 -0.06066 -0.07992 -1.54794 D6 0.78967 -0.00210 -0.03223 -0.05741 -0.08960 0.70007 D7 -2.98513 0.00119 0.02134 0.04720 0.06856 -2.91657 D8 1.47779 0.00114 0.01651 0.05386 0.07040 1.54820 D9 -0.78378 0.00194 0.02879 0.05153 0.08027 -0.70352 D10 -3.03162 0.00127 0.03605 0.08877 0.12483 -2.90678 D11 -0.93795 0.00132 0.03811 0.08844 0.12655 -0.81140 D12 1.14825 0.00113 0.03586 0.08844 0.12429 1.27254 D13 1.08952 -0.00025 0.00214 -0.01424 -0.01209 1.07743 D14 -3.13246 0.00021 0.00052 -0.00907 -0.00857 -3.14104 D15 -0.96677 0.00009 -0.00586 -0.00843 -0.01429 -0.98106 D16 -0.99261 -0.00036 0.00656 -0.01946 -0.01285 -1.00546 D17 1.06859 0.00010 0.00494 -0.01429 -0.00933 1.05926 D18 -3.04890 -0.00002 -0.00143 -0.01364 -0.01505 -3.06395 D19 -3.10759 -0.00036 -0.00270 -0.01460 -0.01731 -3.12489 D20 -1.04638 0.00010 -0.00432 -0.00943 -0.01379 -1.06017 D21 1.11931 -0.00003 -0.01070 -0.00878 -0.01951 1.09980 D22 1.97879 -0.00005 -0.00673 -0.00925 -0.01604 1.96276 D23 -0.15481 -0.00005 -0.00442 -0.01278 -0.01728 -0.17209 D24 -2.23488 -0.00018 -0.00316 -0.01396 -0.01714 -2.25202 D25 -1.61099 0.00031 -0.00350 0.00654 0.00300 -1.60799 D26 2.68723 0.00004 -0.00104 0.00480 0.00376 2.69098 D27 0.50064 0.00003 -0.00673 0.00109 -0.00563 0.49502 D28 0.49188 0.00022 -0.00190 0.00783 0.00589 0.49777 D29 -1.49309 -0.00006 0.00056 0.00608 0.00664 -1.48644 D30 2.60352 -0.00007 -0.00513 0.00238 -0.00274 2.60078 D31 2.52974 0.00032 0.00230 0.00686 0.00911 2.53885 D32 0.54477 0.00004 0.00476 0.00512 0.00987 0.55464 D33 -1.64181 0.00004 -0.00093 0.00141 0.00048 -1.64133 D34 -2.39630 0.00023 0.00636 0.01115 0.01752 -2.37877 D35 -0.25057 0.00014 0.00854 0.01340 0.02198 -0.22858 D36 1.84941 0.00007 0.00112 0.01462 0.01572 1.86513 D37 -2.62436 -0.00012 -0.01057 -0.00117 -0.01178 -2.63614 D38 0.53653 0.00005 -0.00105 0.01089 0.00981 0.54634 D39 1.60496 -0.00005 -0.00780 -0.00684 -0.01460 1.59036 D40 -1.51734 0.00013 0.00172 0.00522 0.00699 -1.51034 D41 -0.54530 -0.00011 -0.00329 -0.00739 -0.01069 -0.55599 D42 2.61559 0.00007 0.00623 0.00467 0.01090 2.62649 D43 0.55271 -0.00021 -0.00972 -0.00816 -0.01783 0.53488 D44 -1.49392 -0.00032 -0.01136 -0.01227 -0.02359 -1.51750 D45 2.66894 -0.00056 -0.01336 -0.01635 -0.02968 2.63925 D46 2.62966 0.00033 -0.01324 -0.00153 -0.01474 2.61492 D47 0.58303 0.00023 -0.01487 -0.00564 -0.02050 0.56254 D48 -1.53730 -0.00002 -0.01687 -0.00972 -0.02659 -1.56389 D49 -1.54269 0.00019 -0.01146 -0.00363 -0.01507 -1.55777 D50 2.69387 0.00009 -0.01310 -0.00774 -0.02083 2.67303 D51 0.57353 -0.00016 -0.01509 -0.01182 -0.02693 0.54661 D52 0.01229 0.00019 0.00483 0.01240 0.01710 0.02938 D53 -3.12154 0.00024 0.00521 0.01594 0.02097 -3.10057 D54 3.13811 0.00005 -0.00295 0.00256 -0.00031 3.13780 D55 0.00429 0.00010 -0.00257 0.00610 0.00356 0.00785 D56 3.12431 -0.00030 -0.00387 -0.01960 -0.02363 3.10067 D57 -0.05802 -0.00023 -0.01864 -0.00963 -0.02837 -0.08638 D58 -0.00100 -0.00015 0.00417 -0.00939 -0.00522 -0.00622 D59 3.09987 -0.00008 -0.01061 0.00057 -0.00996 3.08991 D60 3.14111 -0.00001 -0.00189 0.00002 -0.00190 3.13921 D61 -0.01012 -0.00009 -0.00238 -0.00439 -0.00678 -0.01690 D62 3.13782 -0.00005 0.00073 -0.00318 -0.00246 3.13535 D63 -0.00626 -0.00003 0.00040 -0.00144 -0.00108 -0.00734 D64 0.00436 0.00002 0.00117 0.00057 0.00173 0.00609 D65 -3.13971 0.00004 0.00084 0.00231 0.00312 -3.13660 D66 0.01009 0.00007 0.00237 0.00296 0.00530 0.01539 D67 -3.13309 0.00003 0.00209 0.00034 0.00242 -3.13067 D68 -0.00538 0.00001 -0.00145 0.00217 0.00071 -0.00468 D69 3.13753 -0.00002 -0.00116 -0.00103 -0.00223 3.13531 D70 3.13776 0.00005 -0.00116 0.00473 0.00357 3.14132 D71 -0.00251 0.00002 -0.00088 0.00153 0.00063 -0.00188 D72 0.00922 0.00014 0.00282 0.00738 0.01020 0.01942 D73 3.13641 -0.00011 -0.00193 -0.00580 -0.00772 3.12869 D74 -3.13386 0.00010 0.00254 0.00493 0.00747 -3.12639 D75 -0.00666 -0.00015 -0.00220 -0.00825 -0.01045 -0.01711 D76 3.13668 0.00002 -0.00191 0.00244 0.00052 3.13720 D77 -0.00107 -0.00007 0.00005 -0.00568 -0.00562 -0.00668 D78 -0.00616 0.00006 -0.00217 0.00548 0.00326 -0.00290 D79 3.13927 -0.00004 -0.00022 -0.00264 -0.00287 3.13640 D80 0.00151 0.00006 0.00009 0.00417 0.00424 0.00575 D81 -3.13703 0.00004 0.00051 0.00203 0.00255 -3.13449 D82 -3.13562 -0.00005 0.00236 -0.00526 -0.00294 -3.13856 D83 0.00902 -0.00007 0.00277 -0.00739 -0.00464 0.00439 D84 0.00560 -0.00006 0.00204 -0.00408 -0.00200 0.00360 D85 -3.13886 -0.00003 0.00165 -0.00207 -0.00041 -3.13927 D86 -0.00279 0.00012 -0.00381 0.00826 0.00443 0.00164 D87 -3.10165 0.00007 0.01172 -0.00209 0.00962 -3.09203 D88 -0.62041 0.00022 0.00620 0.00244 0.00870 -0.61172 D89 1.42871 0.00009 0.00495 0.00636 0.01132 1.44003 D90 -2.72135 0.00002 0.01303 0.00264 0.01568 -2.70567 D91 1.41358 0.00032 0.00193 0.01108 0.01304 1.42661 D92 -2.82049 0.00019 0.00067 0.01499 0.01566 -2.80483 D93 -0.68736 0.00012 0.00875 0.01127 0.02002 -0.66734 D94 -2.74204 0.00033 0.00137 0.01036 0.01177 -2.73027 D95 -0.69292 0.00020 0.00011 0.01428 0.01440 -0.67852 D96 1.44021 0.00013 0.00819 0.01056 0.01875 1.45896 D97 -1.12341 0.00016 0.00925 0.01059 0.01982 -1.10359 D98 -3.05277 0.00005 0.01065 0.01006 0.02073 -3.03204 D99 1.07469 0.00035 0.00765 0.01620 0.02387 1.09856 Item Value Threshold Converged? Maximum Force 0.004807 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.577404 0.001800 NO RMS Displacement 0.106779 0.001200 NO Predicted change in Energy=-1.015296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000856 -0.216850 0.094037 2 8 0 0.097248 0.070380 1.653516 3 6 0 1.348995 0.089480 2.367067 4 6 0 1.026692 0.056760 3.854790 5 8 0 0.330093 -1.149435 4.181836 6 6 0 1.125738 -1.993704 5.002742 7 7 0 1.003491 -3.352164 4.510607 8 6 0 1.117590 -4.487835 5.276457 9 7 0 1.330746 -4.506510 6.620123 10 6 0 1.396163 -5.726722 7.101195 11 7 0 1.280776 -6.849042 6.325699 12 6 0 1.069579 -6.895972 4.899365 13 8 0 0.993920 -7.986211 4.359935 14 6 0 0.984942 -5.554273 4.385033 15 7 0 0.783553 -5.092644 3.097038 16 6 0 0.798466 -3.790331 3.204670 17 1 0 0.628141 -3.089185 2.400476 18 1 0 1.342557 -7.773328 6.736613 19 7 0 1.593859 -5.900550 8.439316 20 1 0 1.664403 -5.070852 9.005930 21 1 0 1.643517 -6.803975 8.877589 22 6 0 2.553940 -1.418351 4.940764 23 6 0 2.294889 0.074163 4.742651 24 8 0 2.037819 0.620455 6.029465 25 1 0 1.771788 1.547416 5.924109 26 1 0 3.134201 0.588735 4.250580 27 1 0 3.083192 -1.838535 4.078771 28 1 0 3.134572 -1.615029 5.843736 29 1 0 0.752667 -1.992744 6.032066 30 1 0 0.366067 0.900520 4.090975 31 1 0 1.943162 -0.785056 2.083332 32 1 0 1.898153 0.999971 2.101852 33 8 0 0.718923 -1.673020 0.020897 34 1 0 0.570541 -2.110883 -0.832163 35 8 0 1.084025 0.847984 -0.487681 36 1 0 1.001149 0.940542 -1.450036 37 8 0 -1.337174 -0.140254 -0.510397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.588741 0.000000 3 C 2.661316 1.440969 0.000000 4 C 3.908194 2.389490 1.522587 0.000000 5 O 4.205870 2.816837 2.422078 1.430775 0.000000 6 C 5.340582 4.066393 3.366940 2.352022 1.421171 7 N 5.508629 4.549511 4.069282 3.471512 2.326708 8 C 6.808062 5.911355 5.428620 4.762641 3.600453 9 N 7.922382 6.865612 6.261944 5.344432 4.268079 10 C 9.022783 8.060445 7.499494 6.642614 5.532695 11 N 9.190330 8.432582 7.988649 7.338941 6.163235 12 C 8.297450 7.746678 7.435533 7.030893 5.838182 13 O 8.919105 8.546191 8.325526 8.058885 6.871236 14 C 6.918998 6.315529 6.004722 5.636187 4.457882 15 N 5.779851 5.404775 5.263744 5.210535 4.114767 16 C 4.804656 4.219345 4.007193 3.908306 2.854568 17 H 3.737058 3.289779 3.259549 3.488673 2.650416 18 H 10.150317 9.429339 8.995373 8.349549 7.171327 19 N 10.222096 9.161819 8.533032 7.538508 6.503563 20 H 10.283786 9.107483 8.414453 7.296118 6.358442 21 H 11.101575 10.091330 9.486484 8.525179 7.466525 22 C 5.609042 4.365508 3.217043 2.384906 2.365118 23 C 5.192759 3.791095 2.557020 1.548200 2.381623 24 O 6.331396 4.818436 3.764249 2.463603 3.076129 25 H 6.343867 4.819097 3.867413 2.656935 3.519518 26 H 5.268244 4.029457 2.642695 2.209353 3.299846 27 H 5.293328 4.294378 3.107187 2.805620 2.839901 28 H 6.696629 5.442782 4.263902 3.345734 3.292991 29 H 6.243539 4.884440 4.257169 3.002680 2.076798 30 H 4.166373 2.588939 2.143780 1.097333 2.052284 31 H 2.838901 2.079402 1.094693 2.164863 2.671793 32 H 3.019637 2.075670 1.095858 2.172989 3.377142 33 O 1.625995 2.468069 3.001318 4.217297 4.211739 34 H 2.184423 3.340735 3.960134 5.184041 5.111006 35 O 1.627647 2.482563 2.965656 4.414337 5.134440 36 H 2.174334 3.347574 3.926267 5.378001 6.044526 37 O 1.468657 2.604698 3.943106 4.968051 5.080873 6 7 8 9 10 6 C 0.000000 7 N 1.450019 0.000000 8 C 2.509118 1.374516 0.000000 9 N 2.995353 2.426863 1.360596 0.000000 10 C 4.290927 3.536080 2.223086 1.313251 0.000000 11 N 5.034735 3.949633 2.588984 2.361491 1.369055 12 C 4.903679 3.565680 2.437955 2.956136 2.514331 13 O 6.028326 4.636506 3.618555 4.162958 3.575136 14 C 3.616496 2.205765 1.396253 2.492592 2.752522 15 N 3.654070 2.252959 2.286316 3.613184 4.100076 16 C 2.562819 1.392658 2.209220 3.530092 4.392011 17 H 2.866962 2.159328 3.235282 4.506427 5.444559 18 H 6.037994 4.961528 3.602379 3.268916 2.079517 19 N 5.224234 4.719911 3.496609 2.306955 1.363769 20 H 5.077845 4.857841 3.814169 2.474244 2.032272 21 H 6.198487 5.603139 4.313845 3.236097 2.092184 22 C 1.540984 2.515663 3.405514 3.721985 4.956810 23 C 2.389693 3.668960 4.741603 5.043514 6.326191 24 O 2.952944 4.377038 5.244851 5.209088 6.468924 25 H 3.715619 5.156951 6.105054 6.109744 7.378326 26 H 3.356883 4.487563 5.557941 5.901585 7.143653 27 H 2.170121 2.608201 3.509535 4.080150 5.205681 28 H 2.210447 3.055548 3.555705 3.495315 4.637811 29 H 1.094847 2.055668 2.632412 2.645563 3.936968 30 H 3.128091 4.320616 5.568171 6.046749 7.351385 31 H 3.263735 3.655774 4.958648 5.899724 7.063867 32 H 4.239561 5.054067 6.387754 7.145491 8.396059 33 O 5.008705 4.801875 5.975202 7.207828 8.186683 34 H 5.862431 5.502128 6.577568 7.864700 8.757518 35 O 6.182368 6.529212 7.854767 8.902378 10.045657 36 H 7.089687 7.345515 8.644451 9.741995 10.850437 37 O 6.316321 6.403558 7.642971 8.776462 9.829348 11 12 13 14 15 11 N 0.000000 12 C 1.442649 0.000000 13 O 2.289032 1.218742 0.000000 14 C 2.351622 1.439394 2.432083 0.000000 15 N 3.708964 2.565577 3.164157 1.382964 0.000000 16 C 4.396494 3.548309 4.356403 2.130616 1.306838 17 H 5.474471 4.575034 5.287167 3.184719 2.126782 18 H 1.013396 2.054203 2.411528 3.253002 4.554674 19 N 2.337741 3.714429 4.620742 4.114352 5.463446 20 H 3.239254 4.533073 5.525770 4.695535 5.974226 21 H 2.577936 4.020464 4.714749 4.709409 6.089578 22 C 5.747295 5.675330 6.775530 4.458301 4.475939 23 C 7.173927 7.078751 8.173653 5.789917 5.629216 24 O 7.513604 7.662328 8.829029 6.476108 6.543073 25 H 8.420384 8.534283 9.692356 7.309027 7.284184 26 H 7.941148 7.791304 8.838691 6.509528 6.255740 27 H 5.779496 5.505059 6.499079 4.278220 4.103824 28 H 5.573486 5.748425 6.883024 4.718726 5.016517 29 H 4.893746 5.042329 6.227027 3.930796 4.269043 30 H 8.117044 7.869797 8.912942 6.491058 6.089354 31 H 7.430233 6.785018 7.611873 5.381584 4.574670 32 H 8.934710 8.417750 9.309567 7.000356 6.273172 33 O 8.176639 7.155532 7.665459 5.846416 4.600071 34 H 8.613337 7.483083 7.852172 6.264807 4.937094 35 O 10.281296 9.433415 10.077226 8.046245 6.944894 36 H 11.009898 10.086155 10.650949 8.731032 7.557947 37 O 9.929436 8.983190 9.524346 7.659573 6.483613 16 17 18 19 20 16 C 0.000000 17 H 1.080437 0.000000 18 H 5.351161 6.422902 0.000000 19 N 5.699754 6.730822 2.543550 0.000000 20 H 6.003682 6.973727 3.543552 1.007188 0.000000 21 H 6.479056 7.535492 2.369388 1.005348 1.737994 22 C 3.423741 3.599090 6.714034 5.766431 5.536932 23 C 4.420292 4.274412 8.152664 7.060734 6.711500 24 O 5.382424 5.377562 8.452162 6.966203 6.433487 25 H 6.069122 5.934811 9.365931 7.863213 7.301412 26 H 5.072062 4.819784 8.905866 7.875849 7.536882 27 H 3.129463 3.226155 6.731694 6.142673 6.061166 28 H 4.141738 4.506813 6.475585 5.241806 4.909540 29 H 3.350759 3.795541 5.853162 4.666198 4.376058 30 H 4.793390 4.340993 9.120778 8.165176 7.842178 31 H 3.405790 2.671866 8.417226 8.166322 8.146663 32 H 5.037113 4.292237 9.937830 9.374072 9.196511 33 O 3.824362 2.770589 9.094148 9.460830 9.652462 34 H 4.378186 3.377921 9.483969 10.068221 10.331797 35 O 5.935399 4.904138 11.250968 11.202406 11.202593 36 H 6.639919 5.586078 11.961158 12.039565 12.079072 37 O 5.629009 4.586048 10.861120 11.039444 11.130172 21 22 23 24 25 21 H 0.000000 22 C 6.732934 0.000000 23 C 8.051756 1.527728 0.000000 24 O 7.961749 2.368201 1.421411 0.000000 25 H 8.859189 3.220947 1.959580 0.970118 0.000000 26 H 8.847797 2.200330 1.100620 2.089854 2.361342 27 H 7.053858 1.095306 2.172687 3.308268 4.073047 28 H 6.192953 1.091409 2.184221 2.496947 3.444516 29 H 5.660261 2.182991 2.883252 2.912118 3.685511 30 H 9.159847 3.299408 2.197249 2.575060 2.398939 31 H 9.081800 2.989821 2.816726 4.190034 4.496817 32 H 10.338134 3.786523 2.826365 3.948377 3.863329 33 O 10.277284 5.257113 5.275536 6.565242 6.806442 34 H 10.837697 6.143302 6.231080 7.529611 7.776462 35 O 12.106766 6.063409 5.424146 6.590499 6.486391 36 H 12.924783 6.986977 6.385432 7.557782 7.439099 37 O 11.892181 6.818317 6.390021 7.398584 7.342802 26 27 28 29 30 26 H 0.000000 27 H 2.433878 0.000000 28 H 2.719324 1.779802 0.000000 29 H 3.938201 3.044748 2.419009 0.000000 30 H 2.790206 3.858153 4.130953 3.505463 0.000000 31 H 2.828929 2.528095 4.030998 4.297474 3.059253 32 H 2.512759 3.656452 4.729550 5.071002 2.512725 33 O 5.370226 4.699310 6.304298 6.019761 4.828370 34 H 6.300362 5.523121 7.168525 6.867661 5.774742 35 O 5.169288 5.662732 7.096337 7.119454 4.634901 36 H 6.096777 6.528849 8.017576 8.040382 5.577430 37 O 6.572026 6.594260 7.908632 7.113577 5.015662 31 32 33 34 35 31 H 0.000000 32 H 1.785690 0.000000 33 O 2.557515 3.586898 0.000000 34 H 3.484540 4.477545 0.970285 0.000000 35 O 3.164655 2.718747 2.597577 3.022785 0.000000 36 H 4.043484 3.663885 3.012308 3.142990 0.970341 37 O 4.231289 4.311763 2.619003 2.761574 2.615213 36 37 36 H 0.000000 37 O 2.742043 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.215855 -1.211222 -0.216831 2 8 0 3.387035 0.093258 -0.584918 3 6 0 2.795426 0.949875 0.411374 4 6 0 1.821503 1.876418 -0.303652 5 8 0 0.784251 1.114135 -0.928274 6 6 0 -0.470512 1.348518 -0.303484 7 7 0 -1.140318 0.073307 -0.136897 8 6 0 -2.502127 -0.112001 -0.116137 9 7 0 -3.427568 0.871572 -0.281560 10 6 0 -4.658558 0.418319 -0.219482 11 7 0 -4.966373 -0.896443 0.006267 12 6 0 -4.035158 -1.980495 0.203508 13 8 0 -4.479555 -3.098443 0.398533 14 6 0 -2.689932 -1.475427 0.119073 15 7 0 -1.473761 -2.124042 0.232286 16 6 0 -0.579824 -1.183772 0.075458 17 1 0 0.490804 -1.328071 0.058754 18 1 0 -5.930896 -1.203957 0.052126 19 7 0 -5.693852 1.291158 -0.381298 20 1 0 -5.460293 2.254375 -0.560435 21 1 0 -6.659690 1.013160 -0.356835 22 6 0 -0.155078 2.080994 1.015080 23 6 0 1.111573 2.858009 0.660402 24 8 0 0.693383 4.045357 0.000303 25 1 0 1.479605 4.511174 -0.325270 26 1 0 1.729327 3.087416 1.541944 27 1 0 0.046626 1.348583 1.804121 28 1 0 -0.960425 2.741282 1.341591 29 1 0 -1.110790 1.963641 -0.944075 30 1 0 2.362221 2.416168 -1.091328 31 1 0 2.270417 0.338226 1.152052 32 1 0 3.588031 1.518945 0.910214 33 8 0 3.106363 -2.025838 0.648784 34 1 0 3.361464 -2.951252 0.790152 35 8 0 5.275127 -0.612528 0.864253 36 1 0 5.989262 -1.245307 1.040785 37 8 0 4.815363 -1.951883 -1.334402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4137496 0.1223834 0.0985633 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2200.8174748555 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.54D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002291 0.000998 0.002121 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) = -1531.25005643 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 0.004820427 -0.000849770 0.003115997 2 8 -0.000781922 0.002450835 0.001944644 3 6 -0.000704941 -0.001032496 -0.001225239 4 6 0.001024285 -0.000360253 0.001581356 5 8 -0.001493561 0.001481221 -0.000059728 6 6 0.002034943 0.002361772 0.001244197 7 7 -0.000607284 -0.004582409 -0.000255795 8 6 0.000901620 0.000254749 0.001179133 9 7 -0.000662530 0.001702206 -0.002749740 10 6 0.000351980 -0.000547141 0.002155521 11 7 -0.000144905 -0.001762753 -0.001173593 12 6 -0.000460995 0.000731515 0.000795905 13 8 0.000011346 0.000417067 -0.001519156 14 6 0.000231074 0.000342637 -0.000205725 15 7 -0.000333743 -0.001746316 0.000630787 16 6 0.000558116 0.001794701 0.000706735 17 1 0.000169316 0.000008771 -0.000212403 18 1 0.000130150 -0.000000232 0.000828421 19 7 0.000474407 0.000952977 -0.000982155 20 1 -0.000077975 -0.000074319 0.000718263 21 1 -0.000246469 -0.000516275 0.000092942 22 6 -0.000563138 0.000330933 -0.001487701 23 6 -0.000770203 -0.001440922 -0.001214388 24 8 0.000318312 0.000506137 -0.000123040 25 1 -0.000190310 0.000025654 -0.000076239 26 1 0.000017716 0.000135474 0.000562399 27 1 0.000338321 0.000150693 0.000253828 28 1 -0.000378772 -0.000486516 0.000339096 29 1 -0.000566473 -0.000085676 -0.000422121 30 1 -0.000178230 -0.000039667 0.000008015 31 1 0.000518368 0.000398692 -0.000144727 32 1 -0.000394958 0.000293817 0.000229488 33 8 0.002567163 0.002064128 -0.001465194 34 1 -0.001936341 -0.001845506 0.000404464 35 8 0.001493952 -0.003104760 0.000194525 36 1 -0.001152101 0.002032016 -0.000478123 37 8 -0.004316645 0.000039016 -0.003190650 ------------------------------------------------------------------- Cartesian Forces: Max 0.004820427 RMS 0.001350096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005242941 RMS 0.000699343 Search for a local minimum. Step number 4 out of a maximum of 215 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 2 3 4 DE= -1.36D-03 DEPred=-1.02D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 1.3197D+00 9.8359D-01 Trust test= 1.34D+00 RLast= 3.28D-01 DXMaxT set to 9.84D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00264 0.00460 0.00596 0.00723 0.00858 Eigenvalues --- 0.01268 0.01357 0.01565 0.01621 0.01637 Eigenvalues --- 0.01991 0.02004 0.02059 0.02079 0.02097 Eigenvalues --- 0.02207 0.02251 0.02309 0.02397 0.02424 Eigenvalues --- 0.03149 0.03168 0.03187 0.03630 0.04433 Eigenvalues --- 0.04918 0.05142 0.05456 0.05518 0.05635 Eigenvalues --- 0.05846 0.06118 0.06762 0.07136 0.07659 Eigenvalues --- 0.08152 0.08498 0.11284 0.11844 0.13042 Eigenvalues --- 0.13441 0.13726 0.15563 0.15927 0.15971 Eigenvalues --- 0.15985 0.16000 0.16000 0.16013 0.16216 Eigenvalues --- 0.16295 0.16885 0.18207 0.20258 0.21315 Eigenvalues --- 0.21713 0.22047 0.23616 0.23729 0.24883 Eigenvalues --- 0.24979 0.24998 0.25000 0.25096 0.25241 Eigenvalues --- 0.26162 0.27177 0.29697 0.30107 0.30301 Eigenvalues --- 0.33199 0.34081 0.34113 0.34163 0.34292 Eigenvalues --- 0.34319 0.34332 0.34408 0.35815 0.37607 Eigenvalues --- 0.38228 0.39511 0.40873 0.41772 0.42439 Eigenvalues --- 0.43580 0.44049 0.45019 0.45290 0.45475 Eigenvalues --- 0.47215 0.47966 0.48183 0.48237 0.50134 Eigenvalues --- 0.51027 0.51213 0.51938 0.52344 0.52921 Eigenvalues --- 0.53871 0.60461 0.61665 0.82084 0.93435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.29308700D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.30213 -1.30213 Iteration 1 RMS(Cart)= 0.13528252 RMS(Int)= 0.00644959 Iteration 2 RMS(Cart)= 0.01138749 RMS(Int)= 0.00008017 Iteration 3 RMS(Cart)= 0.00006566 RMS(Int)= 0.00006076 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00229 0.00160 -0.01489 0.01024 -0.00465 2.99763 R2 3.07269 0.00013 0.01070 -0.00413 0.00658 3.07926 R3 3.07581 -0.00037 0.01052 -0.00551 0.00501 3.08081 R4 2.77536 0.00524 -0.00172 0.00446 0.00274 2.77810 R5 2.72304 -0.00087 0.00433 -0.00353 0.00080 2.72383 R6 2.87727 0.00064 -0.00328 0.00467 0.00139 2.87866 R7 2.06867 0.00000 -0.00026 0.00003 -0.00023 2.06844 R8 2.07087 -0.00001 -0.00127 0.00058 -0.00069 2.07018 R9 2.70377 -0.00002 -0.01718 0.00923 -0.00795 2.69582 R10 2.92567 -0.00105 0.00688 -0.00640 0.00049 2.92617 R11 2.07366 0.00008 0.00089 0.00038 0.00127 2.07493 R12 2.68562 0.00139 -0.00028 0.00255 0.00226 2.68788 R13 2.74014 0.00280 -0.00535 0.00584 0.00048 2.74062 R14 2.91204 -0.00079 0.01334 -0.00934 0.00399 2.91603 R15 2.06896 -0.00020 0.00183 -0.00208 -0.00025 2.06871 R16 2.59746 -0.00058 0.00057 -0.00076 -0.00016 2.59730 R17 2.63174 -0.00087 0.00929 -0.00466 0.00465 2.63640 R18 2.57115 -0.00168 -0.00515 0.00045 -0.00469 2.56646 R19 2.63854 -0.00035 0.00438 -0.00140 0.00299 2.64152 R20 2.48168 0.00199 0.01326 -0.00392 0.00932 2.49101 R21 2.58714 0.00175 -0.02389 0.01334 -0.01056 2.57658 R22 2.57715 -0.00019 0.00221 -0.00207 0.00014 2.57729 R23 2.72621 0.00055 0.03224 -0.01094 0.02130 2.74751 R24 1.91504 0.00034 0.00142 -0.00050 0.00092 1.91596 R25 2.30309 0.00030 -0.00372 0.00158 -0.00215 2.30094 R26 2.72006 -0.00091 -0.01413 0.00475 -0.00936 2.71070 R27 2.61342 -0.00086 0.00710 -0.00358 0.00349 2.61692 R28 2.46957 0.00082 -0.01020 0.00590 -0.00432 2.46525 R29 2.04173 0.00014 0.00093 -0.00041 0.00052 2.04225 R30 1.90331 0.00034 0.00152 -0.00088 0.00064 1.90395 R31 1.89983 0.00049 0.00033 -0.00001 0.00032 1.90015 R32 2.88699 -0.00043 0.00348 -0.00053 0.00297 2.88996 R33 2.06983 -0.00009 0.00048 -0.00100 -0.00052 2.06931 R34 2.06246 0.00017 -0.00077 0.00074 -0.00003 2.06243 R35 2.68608 0.00000 -0.01167 0.00548 -0.00619 2.67989 R36 2.07987 -0.00017 0.00088 -0.00030 0.00058 2.08046 R37 1.83326 0.00009 0.00043 -0.00028 0.00015 1.83341 R38 1.83357 0.00077 0.00325 -0.00082 0.00243 1.83600 R39 1.83368 0.00077 0.00370 -0.00116 0.00254 1.83622 A1 1.75049 0.00116 -0.00238 0.00992 0.00755 1.75804 A2 1.76336 0.00058 0.00103 0.00527 0.00629 1.76966 A3 2.03838 -0.00036 0.01417 -0.00668 0.00750 2.04588 A4 1.84913 -0.00089 -0.00070 -0.00420 -0.00498 1.84416 A5 2.01637 -0.00033 -0.00602 -0.00177 -0.00787 2.00850 A6 2.01005 -0.00000 -0.00554 -0.00070 -0.00634 2.00371 A7 2.14374 -0.00111 0.01297 -0.00698 0.00599 2.14973 A8 1.87515 0.00046 -0.00051 0.00088 0.00037 1.87552 A9 1.90981 0.00017 0.00009 0.00436 0.00445 1.91426 A10 1.90338 -0.00038 -0.00737 -0.00188 -0.00925 1.89413 A11 1.92942 -0.00028 0.00207 -0.00057 0.00149 1.93091 A12 1.93950 0.00001 0.00433 -0.00123 0.00308 1.94258 A13 1.90607 0.00002 0.00118 -0.00143 -0.00026 1.90581 A14 1.92253 0.00010 0.00189 0.00526 0.00717 1.92970 A15 1.96786 -0.00042 -0.00120 -0.00316 -0.00432 1.96354 A16 1.89782 0.00011 -0.00368 0.00083 -0.00291 1.89491 A17 1.85168 0.00024 0.00323 -0.00240 0.00076 1.85244 A18 1.88170 -0.00016 0.00327 -0.00099 0.00232 1.88402 A19 1.94021 0.00014 -0.00304 0.00059 -0.00249 1.93772 A20 1.93936 -0.00055 0.00602 -0.00164 0.00414 1.94350 A21 1.88947 0.00080 0.00114 0.00189 0.00305 1.89252 A22 1.84818 -0.00009 0.00024 -0.00029 -0.00019 1.84799 A23 1.93025 -0.00040 0.00005 -0.00076 -0.00065 1.92960 A24 1.99795 -0.00068 0.00423 -0.00444 -0.00015 1.99780 A25 1.86626 -0.00017 0.00136 -0.00240 -0.00106 1.86520 A26 1.93189 0.00054 -0.00694 0.00601 -0.00091 1.93098 A27 2.18702 0.00039 -0.01019 0.00500 -0.00542 2.18160 A28 2.24649 -0.00087 0.01101 -0.00736 0.00338 2.24987 A29 1.84912 0.00048 -0.00138 0.00214 0.00061 1.84974 A30 2.18290 0.00008 -0.01069 0.00682 -0.00390 2.17900 A31 1.84155 -0.00028 0.00215 -0.00268 -0.00050 1.84104 A32 2.25867 0.00020 0.00848 -0.00404 0.00443 2.26310 A33 1.96310 0.00014 -0.00445 0.00297 -0.00151 1.96160 A34 2.15316 -0.00042 -0.00414 0.00172 -0.00246 2.15070 A35 2.07726 0.00052 -0.01225 0.00523 -0.00701 2.07025 A36 2.05276 -0.00010 0.01638 -0.00693 0.00947 2.06223 A37 2.21311 -0.00092 0.00828 -0.00596 0.00231 2.21542 A38 2.10932 -0.00027 0.02083 -0.01157 0.00927 2.11859 A39 1.96076 0.00119 -0.02911 0.01753 -0.01158 1.94918 A40 2.06666 0.00163 -0.01518 0.00782 -0.00742 2.05924 A41 1.90876 0.00027 -0.00845 0.00450 -0.00397 1.90479 A42 2.30775 -0.00189 0.02364 -0.01226 0.01132 2.31907 A43 2.06943 0.00073 0.00017 0.00102 0.00124 2.07067 A44 1.93209 0.00040 -0.00563 0.00433 -0.00134 1.93075 A45 2.28166 -0.00113 0.00546 -0.00535 0.00010 2.28177 A46 1.82789 -0.00025 0.00550 -0.00371 0.00175 1.82965 A47 1.97409 -0.00034 -0.00066 0.00009 -0.00060 1.97349 A48 2.11415 0.00029 -0.00437 0.00238 -0.00207 2.11208 A49 2.19395 0.00005 0.00476 -0.00304 0.00164 2.19559 A50 2.04558 0.00089 -0.01575 0.01053 -0.00546 2.04012 A51 2.15249 -0.00062 0.00515 -0.00511 -0.00020 2.15230 A52 2.08467 -0.00028 0.01013 -0.00574 0.00415 2.08882 A53 1.78526 0.00012 0.00109 0.00189 0.00283 1.78809 A54 1.91374 0.00034 0.00248 0.00065 0.00310 1.91683 A55 1.97415 -0.00058 0.00216 -0.00747 -0.00527 1.96888 A56 1.93335 -0.00002 0.00513 -0.00059 0.00459 1.93794 A57 1.95363 0.00018 -0.01435 0.00801 -0.00633 1.94730 A58 1.90172 -0.00002 0.00365 -0.00229 0.00136 1.90308 A59 1.77449 0.00033 -0.00212 0.00234 0.00019 1.77468 A60 1.95557 -0.00039 0.00442 -0.00383 0.00056 1.95613 A61 1.95360 0.00021 -0.00374 0.00123 -0.00252 1.95108 A62 1.86371 0.00025 -0.00142 0.00294 0.00151 1.86522 A63 1.96646 -0.00011 -0.00692 0.00421 -0.00270 1.96376 A64 1.94226 -0.00024 0.00876 -0.00596 0.00280 1.94506 A65 1.89496 -0.00010 0.00645 -0.00361 0.00284 1.89779 A66 1.95626 0.00096 -0.02620 0.01491 -0.01129 1.94497 A67 1.93899 0.00090 -0.03307 0.01659 -0.01648 1.92251 D1 0.99918 0.00002 0.03496 -0.00556 0.02940 1.02858 D2 -0.89728 0.00049 0.03607 -0.00515 0.03094 -0.86634 D3 -3.09151 0.00026 0.03386 -0.00424 0.02960 -3.06191 D4 2.90742 -0.00163 -0.10416 -0.01529 -0.11946 2.78796 D5 -1.54794 -0.00084 -0.10407 -0.00734 -0.11146 -1.65940 D6 0.70007 -0.00184 -0.11667 -0.01314 -0.12975 0.57032 D7 -2.91657 0.00167 0.08927 0.01532 0.10460 -2.81197 D8 1.54820 0.00046 0.09167 0.00398 0.09570 1.64390 D9 -0.70352 0.00164 0.10452 0.01038 0.11484 -0.58868 D10 -2.90678 0.00097 0.16254 0.00843 0.17098 -2.73580 D11 -0.81140 0.00101 0.16479 0.01074 0.17553 -0.63586 D12 1.27254 0.00090 0.16185 0.01046 0.17230 1.44485 D13 1.07743 0.00008 -0.01574 0.00660 -0.00911 1.06832 D14 -3.14104 0.00018 -0.01117 0.00508 -0.00611 3.13604 D15 -0.98106 0.00015 -0.01861 0.00426 -0.01434 -0.99540 D16 -1.00546 -0.00025 -0.01673 0.00111 -0.01559 -1.02105 D17 1.05926 -0.00015 -0.01215 -0.00041 -0.01259 1.04668 D18 -3.06395 -0.00018 -0.01960 -0.00122 -0.02082 -3.08477 D19 -3.12489 -0.00009 -0.02253 0.00414 -0.01837 3.13992 D20 -1.06017 0.00001 -0.01796 0.00263 -0.01537 -1.07554 D21 1.09980 -0.00002 -0.02540 0.00181 -0.02360 1.07620 D22 1.96276 -0.00027 -0.02088 0.00240 -0.01852 1.94424 D23 -0.17209 0.00003 -0.02250 0.00469 -0.01789 -0.18998 D24 -2.25202 -0.00017 -0.02232 0.00578 -0.01657 -2.26860 D25 -1.60799 -0.00004 0.00391 -0.00658 -0.00271 -1.61070 D26 2.69098 -0.00035 0.00489 -0.00968 -0.00478 2.68620 D27 0.49502 0.00011 -0.00733 0.00034 -0.00698 0.48804 D28 0.49777 -0.00001 0.00766 -0.00353 0.00409 0.50186 D29 -1.48644 -0.00031 0.00865 -0.00663 0.00202 -1.48443 D30 2.60078 0.00015 -0.00357 0.00339 -0.00018 2.60060 D31 2.53885 0.00001 0.01186 -0.00580 0.00600 2.54485 D32 0.55464 -0.00029 0.01285 -0.00890 0.00393 0.55856 D33 -1.64133 0.00017 0.00063 0.00112 0.00173 -1.63960 D34 -2.37877 0.00043 0.02282 -0.00025 0.02260 -2.35618 D35 -0.22858 0.00001 0.02862 -0.00466 0.02401 -0.20458 D36 1.86513 0.00038 0.02048 0.00196 0.02245 1.88758 D37 -2.63614 -0.00007 -0.01534 -0.01200 -0.02739 -2.66353 D38 0.54634 0.00013 0.01278 -0.00382 0.00890 0.55524 D39 1.59036 -0.00009 -0.01901 -0.01020 -0.02916 1.56119 D40 -1.51034 0.00011 0.00910 -0.00203 0.00713 -1.50322 D41 -0.55599 -0.00020 -0.01392 -0.01320 -0.02712 -0.58311 D42 2.62649 -0.00001 0.01419 -0.00502 0.00918 2.63567 D43 0.53488 -0.00011 -0.02322 0.00243 -0.02073 0.51415 D44 -1.51750 -0.00029 -0.03071 0.00185 -0.02883 -1.54633 D45 2.63925 -0.00011 -0.03865 0.00944 -0.02920 2.61006 D46 2.61492 0.00043 -0.01919 0.00200 -0.01715 2.59777 D47 0.56254 0.00025 -0.02669 0.00142 -0.02526 0.53728 D48 -1.56389 0.00043 -0.03462 0.00901 -0.02562 -1.58951 D49 -1.55777 0.00014 -0.01963 0.00025 -0.01933 -1.57710 D50 2.67303 -0.00005 -0.02712 -0.00034 -0.02744 2.64560 D51 0.54661 0.00013 -0.03506 0.00725 -0.02780 0.51880 D52 0.02938 0.00006 0.02226 -0.00455 0.01754 0.04692 D53 -3.10057 -0.00002 0.02730 -0.01253 0.01455 -3.08602 D54 3.13780 -0.00012 -0.00041 -0.01140 -0.01174 3.12606 D55 0.00785 -0.00021 0.00463 -0.01938 -0.01472 -0.00688 D56 3.10067 0.00012 -0.03077 0.02011 -0.01089 3.08978 D57 -0.08638 0.00003 -0.03694 0.00709 -0.02998 -0.11637 D58 -0.00622 0.00028 -0.00680 0.02695 0.02016 0.01394 D59 3.08991 0.00019 -0.01296 0.01392 0.00107 3.09098 D60 3.13921 -0.00000 -0.00248 0.00019 -0.00231 3.13690 D61 -0.01690 0.00010 -0.00882 0.01018 0.00137 -0.01552 D62 3.13535 0.00010 -0.00321 0.00970 0.00649 -3.14134 D63 -0.00734 0.00008 -0.00140 0.00734 0.00591 -0.00143 D64 0.00609 0.00002 0.00225 0.00115 0.00339 0.00948 D65 -3.13660 -0.00000 0.00406 -0.00121 0.00280 -3.13380 D66 0.01539 -0.00012 0.00690 -0.00995 -0.00308 0.01230 D67 -3.13067 -0.00009 0.00315 -0.00547 -0.00232 -3.13300 D68 -0.00468 0.00003 0.00092 -0.00088 0.00004 -0.00464 D69 3.13531 0.00002 -0.00290 0.00143 -0.00151 3.13380 D70 3.14132 -0.00000 0.00465 -0.00534 -0.00068 3.14064 D71 -0.00188 -0.00001 0.00082 -0.00303 -0.00222 -0.00410 D72 0.01942 0.00013 0.01328 0.00261 0.01588 0.03530 D73 3.12869 -0.00021 -0.01005 -0.00910 -0.01915 3.10954 D74 -3.12639 0.00017 0.00973 0.00685 0.01658 -3.10981 D75 -0.01711 -0.00018 -0.01360 -0.00486 -0.01845 -0.03556 D76 3.13720 -0.00009 0.00067 -0.01010 -0.00940 3.12780 D77 -0.00668 0.00009 -0.00731 0.01176 0.00445 -0.00223 D78 -0.00290 -0.00008 0.00425 -0.01222 -0.00799 -0.01089 D79 3.13640 0.00010 -0.00374 0.00963 0.00585 -3.14093 D80 0.00575 -0.00009 0.00553 -0.01111 -0.00559 0.00016 D81 -3.13449 -0.00007 0.00332 -0.00821 -0.00487 -3.13936 D82 -3.13856 0.00012 -0.00383 0.01490 0.01106 -3.12750 D83 0.00439 0.00015 -0.00604 0.01780 0.01178 0.01617 D84 0.00360 0.00008 -0.00261 0.00862 0.00605 0.00964 D85 -3.13927 0.00006 -0.00053 0.00589 0.00537 -3.13390 D86 0.00164 -0.00023 0.00576 -0.02183 -0.01608 -0.01444 D87 -3.09203 -0.00013 0.01252 -0.00827 0.00422 -3.08781 D88 -0.61172 -0.00009 0.01132 -0.00159 0.00981 -0.60191 D89 1.44003 -0.00028 0.01474 -0.00366 0.01111 1.45113 D90 -2.70567 -0.00048 0.02041 -0.00646 0.01397 -2.69171 D91 1.42661 0.00036 0.01698 -0.00008 0.01695 1.44356 D92 -2.80483 0.00017 0.02039 -0.00215 0.01825 -2.78658 D93 -0.66734 -0.00003 0.02606 -0.00495 0.02111 -0.64624 D94 -2.73027 0.00044 0.01533 0.00214 0.01752 -2.71275 D95 -0.67852 0.00025 0.01875 0.00007 0.01882 -0.65971 D96 1.45896 0.00005 0.02442 -0.00273 0.02168 1.48064 D97 -1.10359 0.00029 0.02581 0.00153 0.02730 -1.07629 D98 -3.03204 -0.00005 0.02699 -0.00102 0.02598 -3.00606 D99 1.09856 0.00007 0.03108 -0.00451 0.02659 1.12515 Item Value Threshold Converged? Maximum Force 0.005243 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.768072 0.001800 NO RMS Displacement 0.136858 0.001200 NO Predicted change in Energy=-7.522747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.026625 -0.333121 0.167616 2 8 0 0.141387 0.155635 1.672352 3 6 0 1.382011 0.164891 2.406091 4 6 0 1.036335 0.119402 3.888976 5 8 0 0.322641 -1.075829 4.200681 6 6 0 1.102929 -1.949526 5.007484 7 7 0 0.979492 -3.294407 4.478942 8 6 0 1.109408 -4.446484 5.217113 9 7 0 1.320836 -4.489296 6.557983 10 6 0 1.401634 -5.723287 7.014435 11 7 0 1.298063 -6.823542 6.215843 12 6 0 1.083384 -6.842357 4.777983 13 8 0 1.030849 -7.924462 4.222237 14 6 0 0.989321 -5.493564 4.298885 15 7 0 0.787619 -5.000616 3.020596 16 6 0 0.797630 -3.703309 3.157546 17 1 0 0.622256 -2.983249 2.370972 18 1 0 1.371109 -7.760643 6.595926 19 7 0 1.602848 -5.913932 8.349812 20 1 0 1.648295 -5.088789 8.926166 21 1 0 1.648744 -6.822939 8.777204 22 6 0 2.537319 -1.381261 4.980070 23 6 0 2.294887 0.116828 4.791070 24 8 0 2.030972 0.656300 6.075761 25 1 0 1.752325 1.580100 5.974593 26 1 0 3.144640 0.623813 4.308441 27 1 0 3.086820 -1.800724 4.130842 28 1 0 3.090913 -1.585472 5.898201 29 1 0 0.717167 -1.974089 6.031684 30 1 0 0.385885 0.972564 4.122732 31 1 0 1.983877 -0.704585 2.123500 32 1 0 1.929327 1.079466 2.152907 33 8 0 0.568153 -1.863936 0.303777 34 1 0 0.278013 -2.411154 -0.444770 35 8 0 1.237967 0.501363 -0.535343 36 1 0 1.107499 0.534096 -1.497671 37 8 0 -1.281651 -0.190935 -0.487683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.586280 0.000000 3 C 2.663806 1.441391 0.000000 4 C 3.882372 2.390746 1.523322 0.000000 5 O 4.111551 2.818121 2.425326 1.426568 0.000000 6 C 5.214933 4.059479 3.363910 2.352862 1.422367 7 N 5.316456 4.525722 4.052835 3.464879 2.330444 8 C 6.602242 5.889134 5.407489 4.755692 3.607416 9 N 7.732113 6.843674 6.237259 5.333351 4.266734 10 C 8.821761 8.042872 7.477155 6.636184 5.538980 11 N 8.962319 8.407741 7.959864 7.327160 6.168349 12 C 8.046265 7.713896 7.403822 7.018450 5.845071 13 O 8.664691 8.519449 8.298152 8.050766 6.885186 14 C 6.680145 6.287378 5.979547 5.628110 4.468835 15 N 5.523054 5.368641 5.235779 5.199090 4.124653 16 C 4.570809 4.186634 3.983611 3.899370 2.866600 17 H 3.497532 3.251445 3.238710 3.478827 2.660047 18 H 9.914579 9.403257 8.964871 8.338750 7.177967 19 N 10.028872 9.141334 8.504627 7.524701 6.500882 20 H 10.097444 9.077035 8.377555 7.271384 6.339669 21 H 10.902936 10.072315 9.460020 8.512691 7.465412 22 C 5.528282 4.363890 3.217248 2.386510 2.367601 23 C 5.169506 3.790180 2.554168 1.548461 2.379232 24 O 6.316845 4.817801 3.758870 2.461623 3.071578 25 H 6.352907 4.809729 3.856702 2.645009 3.499245 26 H 5.271070 4.023392 2.633705 2.208016 3.296070 27 H 5.217836 4.306633 3.121663 2.819552 2.858502 28 H 6.617995 5.439573 4.263677 3.341388 3.287041 29 H 6.128370 4.885798 4.261711 3.012602 2.077281 30 H 4.180529 2.594516 2.142769 1.098003 2.050851 31 H 2.791829 2.082855 1.094572 2.166494 2.685555 32 H 3.091449 2.069088 1.095493 2.175568 3.379366 33 O 1.629475 2.476650 3.032858 4.123891 3.983371 34 H 2.180925 3.330056 3.997778 5.075443 4.833766 35 O 1.630296 2.489163 2.964118 4.445351 5.074966 36 H 2.166457 3.335514 3.930780 5.403055 5.973197 37 O 1.470108 2.609770 3.949131 4.962309 5.033641 6 7 8 9 10 6 C 0.000000 7 N 1.450275 0.000000 8 C 2.505750 1.374429 0.000000 9 N 2.983615 2.422124 1.358112 0.000000 10 C 4.284664 3.536436 2.223957 1.318184 0.000000 11 N 5.025359 3.946277 2.585238 2.359297 1.363465 12 C 4.898250 3.562046 2.435923 2.960014 2.520975 13 O 6.026746 4.637450 3.618326 4.164153 3.574776 14 C 3.615968 2.206538 1.397835 2.494391 2.756263 15 N 3.654627 2.252718 2.288078 3.613707 4.104877 16 C 2.567340 1.395121 2.211636 3.529093 4.395534 17 H 2.872424 2.160549 3.237112 4.504137 5.447658 18 H 6.030269 4.958048 3.599064 3.271953 2.080120 19 N 5.209375 4.715307 3.494380 2.306463 1.363843 20 H 5.050590 4.841993 3.802634 2.464733 2.029321 21 H 6.185374 5.601204 4.314240 3.237028 2.092284 22 C 1.543097 2.517555 3.389795 3.691818 4.927637 23 C 2.395290 3.669361 4.733993 5.028631 6.312542 24 O 2.965267 4.389023 5.255945 5.216702 6.478912 25 H 3.716890 5.157039 6.107931 6.112617 7.385371 26 H 3.358470 4.479887 5.538571 5.876273 7.116611 27 H 2.174043 2.606356 3.477095 4.029656 5.151840 28 H 2.208617 3.064776 3.546214 3.464199 4.606642 29 H 1.094715 2.055009 2.632511 2.639635 3.935832 30 H 3.136168 4.322765 5.575593 6.052809 7.363974 31 H 3.262409 3.641988 4.933249 5.867563 7.031899 32 H 4.243387 5.044144 6.371636 7.126434 8.377968 33 O 4.734783 4.432544 5.577041 6.824525 7.786026 34 H 5.533594 5.051252 6.073772 7.378665 8.238475 35 O 6.062015 6.294262 7.588707 8.673455 9.786327 36 H 6.963149 7.098854 8.360294 9.495975 10.568694 37 O 6.243054 6.277871 7.508099 8.653915 9.699933 11 12 13 14 15 11 N 0.000000 12 C 1.453919 0.000000 13 O 2.293010 1.217606 0.000000 14 C 2.353485 1.434443 2.432460 0.000000 15 N 3.713922 2.562791 3.170485 1.384812 0.000000 16 C 4.397666 3.544164 4.359597 2.131763 1.304555 17 H 5.476093 4.571549 5.292420 3.186419 2.125824 18 H 1.013882 2.056927 2.403542 3.249893 4.554250 19 N 2.339681 3.726899 4.626694 4.118633 5.468025 20 H 3.236955 4.538892 5.527136 4.691462 5.968609 21 H 2.585256 4.039032 4.726825 4.717777 6.099257 22 C 5.716757 5.654939 6.757014 4.446498 4.472217 23 C 7.154884 7.063863 8.159884 5.781284 5.620914 24 O 7.516968 7.668899 8.835455 6.485611 6.548333 25 H 8.419367 8.533296 9.691644 7.309370 7.277539 26 H 7.906398 7.759700 8.806165 6.485969 6.232841 27 H 5.724995 5.463571 6.460304 4.250271 4.093688 28 H 5.545501 5.737587 6.872810 4.716745 5.024837 29 H 4.887591 5.040428 6.227313 3.932349 4.269834 30 H 8.123573 7.873300 8.920928 6.496613 6.087280 31 H 7.393189 6.747549 7.578890 5.353107 4.548813 32 H 8.908618 8.388202 9.282247 6.978077 6.246902 33 O 7.751321 6.713319 7.231762 5.414099 4.155482 34 H 8.054404 6.896473 7.262525 5.701708 4.355889 35 O 9.961744 9.065625 9.678429 7.705241 6.566528 36 H 10.661587 9.684858 10.211288 8.363415 7.151930 37 O 9.776689 8.806932 9.345503 7.495760 6.302613 16 17 18 19 20 16 C 0.000000 17 H 1.080713 0.000000 18 H 5.349139 6.421410 0.000000 19 N 5.700427 6.730304 2.557374 0.000000 20 H 5.993343 6.961078 3.556073 1.007527 0.000000 21 H 6.483598 7.539012 2.390470 1.005516 1.740536 22 C 3.426371 3.611263 6.683378 5.724815 5.487057 23 C 4.416291 4.273762 8.134212 7.036592 6.679487 24 O 5.389183 5.381101 8.458777 6.965813 6.424741 25 H 6.063134 5.923452 9.369143 7.862857 7.293605 26 H 5.055393 4.809064 8.870011 7.839128 7.496416 27 H 3.131697 3.251089 6.673899 6.076213 5.989645 28 H 4.153983 4.526520 6.448044 5.192331 4.850046 29 H 3.355197 3.798450 5.850659 4.656234 4.352743 30 H 4.792171 4.332781 9.129965 8.171477 7.836240 31 H 3.386558 2.666001 8.376516 8.127081 8.100007 32 H 5.016470 4.273363 9.909568 9.349644 9.165336 33 O 3.402932 2.351400 8.660659 9.067069 9.268871 34 H 3.862168 2.893821 8.909730 9.558730 9.841841 35 O 5.613429 4.579114 10.914827 10.965178 10.997195 36 H 6.302592 5.251055 11.592173 11.781145 11.856039 37 O 5.472465 4.426487 10.701174 10.916701 11.008819 21 22 23 24 25 21 H 0.000000 22 C 6.694747 0.000000 23 C 8.029142 1.529302 0.000000 24 O 7.961338 2.368244 1.418137 0.000000 25 H 8.858691 3.221016 1.958638 0.970199 0.000000 26 H 8.812585 2.200056 1.100930 2.089194 2.372570 27 H 6.991379 1.095030 2.177169 3.306734 4.075569 28 H 6.148135 1.091390 2.181106 2.486070 3.437804 29 H 5.649518 2.184099 2.898319 2.940573 3.702305 30 H 9.166722 3.302149 2.196189 2.573063 2.380261 31 H 9.045349 2.987336 2.808447 4.180262 4.483783 32 H 10.315427 3.797062 2.831997 3.946921 3.858399 33 O 9.877163 5.096892 5.200080 6.465850 6.739569 34 H 10.314434 5.966073 6.154063 7.416162 7.701423 35 O 11.854858 5.970960 5.443860 6.660296 6.618723 36 H 12.648793 6.904644 6.413444 7.630505 7.572625 37 O 11.764727 6.774786 6.383695 7.400680 7.355445 26 27 28 29 30 26 H 0.000000 27 H 2.431721 0.000000 28 H 2.722346 1.780423 0.000000 29 H 3.951112 3.042780 2.409047 0.000000 30 H 2.786906 3.871207 4.124683 3.526558 0.000000 31 H 2.808198 2.539178 4.031111 4.300011 3.059957 32 H 2.516134 3.680695 4.741139 5.083153 2.504766 33 O 5.372570 4.581932 6.143243 5.730904 4.760606 34 H 6.326262 5.403540 6.987663 6.506023 5.685355 35 O 5.206979 5.521879 7.012758 7.037396 4.758753 36 H 6.153774 6.406969 7.945151 7.945725 5.683477 37 O 6.577132 6.557875 7.864067 7.048195 5.038882 31 32 33 34 35 31 H 0.000000 32 H 1.785127 0.000000 33 O 2.580652 3.733054 0.000000 34 H 3.523970 4.653943 0.971571 0.000000 35 O 3.013327 2.835289 2.597579 3.067975 0.000000 36 H 3.926226 3.781475 3.047403 3.235915 0.971684 37 O 4.212575 4.347069 2.616700 2.713626 2.613431 36 37 36 H 0.000000 37 O 2.693285 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.066943 -1.257989 -0.208858 2 8 0 3.434398 0.154324 -0.557487 3 6 0 2.828325 1.012290 0.429517 4 6 0 1.859615 1.934548 -0.299557 5 8 0 0.837550 1.177727 -0.945855 6 6 0 -0.427691 1.383833 -0.329564 7 7 0 -1.074108 0.095743 -0.167496 8 6 0 -2.433249 -0.104578 -0.126698 9 7 0 -3.366309 0.869602 -0.284306 10 6 0 -4.596904 0.403703 -0.205654 11 7 0 -4.885550 -0.908929 0.023947 12 6 0 -3.934691 -1.992783 0.211054 13 8 0 -4.374308 -3.108551 0.421677 14 6 0 -2.601982 -1.471120 0.114201 15 7 0 -1.374294 -2.103284 0.218392 16 6 0 -0.494805 -1.153045 0.058997 17 1 0 0.577780 -1.282498 0.031725 18 1 0 -5.843234 -1.236002 0.085773 19 7 0 -5.635844 1.274281 -0.356529 20 1 0 -5.401158 2.234104 -0.553434 21 1 0 -6.600616 0.991664 -0.336393 22 6 0 -0.137643 2.124194 0.992891 23 6 0 1.132482 2.908269 0.660066 24 8 0 0.722410 4.096586 0.003670 25 1 0 1.509329 4.556091 -0.329344 26 1 0 1.737274 3.129831 1.552918 27 1 0 0.046436 1.398610 1.792098 28 1 0 -0.950931 2.786793 1.293986 29 1 0 -1.075959 1.985661 -0.974508 30 1 0 2.413911 2.483526 -1.072209 31 1 0 2.299003 0.405080 1.170599 32 1 0 3.619880 1.581382 0.929196 33 8 0 2.775070 -2.020100 0.427885 34 1 0 2.887155 -2.985003 0.409169 35 8 0 5.022479 -0.879379 1.056635 36 1 0 5.691359 -1.571483 1.189902 37 8 0 4.742102 -1.979566 -1.297299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4027786 0.1283975 0.1017487 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2213.8238946191 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.52D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.003004 0.001440 0.003764 Ang= -0.58 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) = -1531.25083965 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 0.005795789 -0.002101617 -0.000807100 2 8 -0.001115239 0.003045625 0.002448275 3 6 -0.001389871 -0.001701633 -0.001705994 4 6 0.002769701 0.001463416 0.001919366 5 8 -0.002549526 -0.000390338 -0.000132564 6 6 0.002856156 0.003138906 0.000633801 7 7 0.001346584 -0.004985584 -0.001252217 8 6 -0.000336749 0.000608781 -0.000016242 9 7 -0.000311854 -0.001731047 -0.000728173 10 6 -0.000190910 0.004671070 0.002674120 11 7 -0.001226114 -0.004773407 -0.006347425 12 6 0.002397678 0.000074618 0.006070739 13 8 -0.000986939 -0.000021738 -0.002336660 14 6 -0.000685974 0.002306982 -0.001321290 15 7 0.000978172 -0.004048274 0.000767003 16 6 -0.001720110 0.004671064 0.002542555 17 1 0.000421335 -0.000432929 0.000098122 18 1 0.000303789 0.000640151 0.001580531 19 7 0.000823709 0.000726496 -0.001698211 20 1 -0.000066883 -0.000569556 0.000927035 21 1 -0.000428944 -0.000309849 0.000225279 22 6 -0.001306937 0.000761572 -0.000702187 23 6 -0.000590058 -0.002521051 -0.003110583 24 8 -0.000016741 0.001014246 0.001632898 25 1 0.000033866 -0.000057275 -0.000183542 26 1 0.000069658 0.000302879 0.000798615 27 1 0.000250853 0.000289002 0.000128934 28 1 -0.000059816 -0.000752363 0.000117678 29 1 -0.000791928 0.000111344 -0.000579497 30 1 -0.000361995 -0.000479410 -0.000062268 31 1 0.000664994 0.000344594 0.000175361 32 1 0.000027300 0.000183487 0.000479089 33 8 0.001397121 0.003171104 -0.002862938 34 1 -0.001224531 -0.000901892 0.001288211 35 8 -0.001083886 -0.003710100 0.000728456 36 1 -0.000192186 0.001749886 0.000358320 37 8 -0.003499518 0.000212839 -0.001747496 ------------------------------------------------------------------- Cartesian Forces: Max 0.006347425 RMS 0.001961228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003913823 RMS 0.000947696 Search for a local minimum. Step number 5 out of a maximum of 215 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= -7.83D-04 DEPred=-7.52D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 1.6542D+00 1.3231D+00 Trust test= 1.04D+00 RLast= 4.41D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00263 0.00457 0.00549 0.00722 0.00934 Eigenvalues --- 0.01276 0.01360 0.01565 0.01624 0.01662 Eigenvalues --- 0.01990 0.02003 0.02059 0.02080 0.02105 Eigenvalues --- 0.02152 0.02261 0.02387 0.02399 0.02468 Eigenvalues --- 0.03153 0.03187 0.03209 0.03641 0.04496 Eigenvalues --- 0.04930 0.05161 0.05487 0.05605 0.05750 Eigenvalues --- 0.05940 0.06108 0.06782 0.07100 0.07616 Eigenvalues --- 0.08140 0.08510 0.11309 0.11828 0.13241 Eigenvalues --- 0.13349 0.13808 0.15511 0.15947 0.15969 Eigenvalues --- 0.15974 0.16000 0.16001 0.16019 0.16214 Eigenvalues --- 0.16366 0.16708 0.18334 0.20290 0.21354 Eigenvalues --- 0.21754 0.22155 0.23615 0.23736 0.24917 Eigenvalues --- 0.24945 0.24998 0.25082 0.25165 0.25231 Eigenvalues --- 0.25996 0.27130 0.29640 0.30135 0.30340 Eigenvalues --- 0.32703 0.34081 0.34107 0.34168 0.34292 Eigenvalues --- 0.34316 0.34331 0.34405 0.35827 0.37667 Eigenvalues --- 0.38245 0.39314 0.40600 0.41897 0.42894 Eigenvalues --- 0.43814 0.44279 0.45011 0.45292 0.45455 Eigenvalues --- 0.47231 0.47965 0.48070 0.48816 0.50233 Eigenvalues --- 0.50994 0.51214 0.52091 0.52319 0.52931 Eigenvalues --- 0.53668 0.60680 0.62077 0.79552 0.93449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.02855459D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.53508 1.80044 -1.33553 Iteration 1 RMS(Cart)= 0.04897339 RMS(Int)= 0.00134397 Iteration 2 RMS(Cart)= 0.00220219 RMS(Int)= 0.00009214 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00009209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99763 0.00329 -0.01311 0.01228 -0.00083 2.99681 R2 3.07926 -0.00221 0.00792 -0.00550 0.00242 3.08168 R3 3.08081 -0.00242 0.00846 -0.00697 0.00149 3.08230 R4 2.77810 0.00391 -0.00304 0.00544 0.00240 2.78050 R5 2.72383 0.00023 0.00407 -0.00354 0.00053 2.72437 R6 2.87866 0.00147 -0.00401 0.00590 0.00188 2.88054 R7 2.06844 0.00005 -0.00016 0.00006 -0.00010 2.06834 R8 2.07018 0.00006 -0.00099 0.00062 -0.00037 2.06981 R9 2.69582 0.00167 -0.01392 0.01096 -0.00297 2.69285 R10 2.92617 -0.00101 0.00683 -0.00700 -0.00015 2.92601 R11 2.07493 -0.00017 0.00032 0.00024 0.00057 2.07549 R12 2.68788 0.00168 -0.00133 0.00342 0.00206 2.68994 R13 2.74062 0.00248 -0.00572 0.00750 0.00179 2.74241 R14 2.91603 -0.00120 0.01183 -0.01091 0.00091 2.91694 R15 2.06871 -0.00027 0.00199 -0.00228 -0.00029 2.06843 R16 2.59730 -0.00018 0.00066 -0.00090 -0.00019 2.59710 R17 2.63640 -0.00244 0.00737 -0.00600 0.00141 2.63781 R18 2.56646 -0.00046 -0.00309 0.00048 -0.00260 2.56386 R19 2.64152 -0.00078 0.00310 -0.00199 0.00113 2.64265 R20 2.49101 -0.00087 0.00927 -0.00469 0.00456 2.49557 R21 2.57658 0.00390 -0.01959 0.01599 -0.00363 2.57295 R22 2.57729 -0.00046 0.00220 -0.00225 -0.00005 2.57724 R23 2.74751 -0.00302 0.02316 -0.01332 0.00983 2.75734 R24 1.91596 0.00002 0.00102 -0.00057 0.00045 1.91641 R25 2.30094 0.00113 -0.00282 0.00194 -0.00089 2.30006 R26 2.71070 0.00088 -0.01014 0.00563 -0.00449 2.70621 R27 2.61692 -0.00163 0.00566 -0.00443 0.00117 2.61808 R28 2.46525 0.00277 -0.00846 0.00721 -0.00126 2.46399 R29 2.04225 -0.00043 0.00071 -0.00077 -0.00006 2.04219 R30 1.90395 0.00006 0.00126 -0.00090 0.00037 1.90432 R31 1.90015 0.00036 0.00019 0.00014 0.00033 1.90048 R32 2.88996 -0.00115 0.00219 -0.00151 0.00071 2.89067 R33 2.06931 -0.00009 0.00073 -0.00107 -0.00034 2.06897 R34 2.06243 0.00021 -0.00078 0.00090 0.00012 2.06255 R35 2.67989 0.00167 -0.00909 0.00668 -0.00242 2.67747 R36 2.08046 -0.00016 0.00064 -0.00042 0.00021 2.08067 R37 1.83341 -0.00004 0.00037 -0.00030 0.00007 1.83348 R38 1.83600 -0.00012 0.00220 -0.00095 0.00126 1.83726 R39 1.83622 -0.00027 0.00261 -0.00138 0.00123 1.83745 A1 1.75804 0.00197 -0.00595 0.01255 0.00660 1.76464 A2 1.76966 -0.00022 -0.00187 0.00486 0.00298 1.77264 A3 2.04588 -0.00117 0.01104 -0.00840 0.00266 2.04855 A4 1.84416 -0.00146 0.00159 -0.00579 -0.00425 1.83990 A5 2.00850 0.00011 -0.00251 -0.00136 -0.00397 2.00452 A6 2.00371 0.00077 -0.00273 -0.00008 -0.00295 2.00077 A7 2.14973 -0.00028 0.01052 -0.00721 0.00331 2.15304 A8 1.87552 0.00167 -0.00069 0.00302 0.00231 1.87783 A9 1.91426 0.00018 -0.00197 0.00742 0.00542 1.91968 A10 1.89413 -0.00068 -0.00326 -0.00410 -0.00735 1.88678 A11 1.93091 0.00026 0.00143 0.00151 0.00292 1.93382 A12 1.94258 -0.00157 0.00301 -0.00543 -0.00244 1.94014 A13 1.90581 0.00014 0.00134 -0.00224 -0.00092 1.90489 A14 1.92970 0.00120 -0.00139 0.00882 0.00744 1.93714 A15 1.96354 -0.00036 0.00078 -0.00299 -0.00217 1.96137 A16 1.89491 -0.00055 -0.00242 -0.00136 -0.00385 1.89106 A17 1.85244 -0.00025 0.00296 -0.00177 0.00108 1.85352 A18 1.88402 -0.00034 0.00227 -0.00239 -0.00003 1.88399 A19 1.93772 0.00033 -0.00196 -0.00015 -0.00217 1.93555 A20 1.94350 -0.00104 0.00425 -0.00311 0.00078 1.94428 A21 1.89252 0.00097 -0.00025 0.00458 0.00435 1.89688 A22 1.84799 0.00026 0.00034 -0.00009 0.00004 1.84802 A23 1.92960 -0.00063 0.00036 -0.00235 -0.00191 1.92770 A24 1.99780 -0.00055 0.00441 -0.00438 0.00012 1.99792 A25 1.86520 -0.00061 0.00189 -0.00461 -0.00276 1.86244 A26 1.93098 0.00055 -0.00669 0.00688 0.00021 1.93119 A27 2.18160 0.00035 -0.00793 0.00557 -0.00267 2.17893 A28 2.24987 -0.00082 0.00972 -0.00810 0.00123 2.25110 A29 1.84974 0.00048 -0.00170 0.00240 0.00063 1.85037 A30 2.17900 0.00069 -0.00915 0.00794 -0.00129 2.17771 A31 1.84104 -0.00004 0.00244 -0.00302 -0.00047 1.84057 A32 2.26310 -0.00065 0.00664 -0.00486 0.00176 2.26487 A33 1.96160 0.00047 -0.00386 0.00346 -0.00040 1.96119 A34 2.15070 0.00012 -0.00311 0.00200 -0.00115 2.14955 A35 2.07025 0.00123 -0.00930 0.00658 -0.00270 2.06755 A36 2.06223 -0.00135 0.01240 -0.00857 0.00385 2.06608 A37 2.21542 -0.00111 0.00741 -0.00700 0.00037 2.21579 A38 2.11859 -0.00111 0.01706 -0.01386 0.00321 2.12180 A39 1.94918 0.00221 -0.02447 0.02087 -0.00359 1.94559 A40 2.05924 0.00222 -0.01212 0.00995 -0.00213 2.05711 A41 1.90479 0.00057 -0.00682 0.00513 -0.00162 1.90317 A42 2.31907 -0.00279 0.01899 -0.01528 0.00374 2.32281 A43 2.07067 0.00059 -0.00040 0.00139 0.00104 2.07171 A44 1.93075 0.00047 -0.00515 0.00480 -0.00035 1.93040 A45 2.28177 -0.00106 0.00556 -0.00620 -0.00069 2.28108 A46 1.82965 -0.00050 0.00482 -0.00423 0.00064 1.83029 A47 1.97349 -0.00040 -0.00040 -0.00023 -0.00051 1.97298 A48 2.11208 0.00045 -0.00352 0.00304 -0.00057 2.11151 A49 2.19559 -0.00001 0.00412 -0.00323 0.00082 2.19641 A50 2.04012 0.00134 -0.01361 0.01240 -0.00152 2.03859 A51 2.15230 -0.00068 0.00537 -0.00622 -0.00116 2.15114 A52 2.08882 -0.00069 0.00846 -0.00714 0.00101 2.08983 A53 1.78809 0.00013 -0.00019 0.00117 0.00073 1.78882 A54 1.91683 0.00043 0.00110 0.00151 0.00258 1.91941 A55 1.96888 -0.00060 0.00467 -0.00839 -0.00368 1.96520 A56 1.93794 0.00017 0.00312 -0.00010 0.00311 1.94105 A57 1.94730 0.00000 -0.01177 0.00867 -0.00309 1.94420 A58 1.90308 -0.00009 0.00312 -0.00264 0.00048 1.90356 A59 1.77468 0.00087 -0.00227 0.00341 0.00111 1.77578 A60 1.95613 -0.00018 0.00427 -0.00429 -0.00005 1.95607 A61 1.95108 -0.00005 -0.00267 0.00199 -0.00069 1.95039 A62 1.86522 -0.00049 -0.00216 0.00249 0.00031 1.86553 A63 1.96376 0.00015 -0.00584 0.00506 -0.00077 1.96299 A64 1.94506 -0.00023 0.00768 -0.00751 0.00018 1.94525 A65 1.89779 -0.00035 0.00530 -0.00430 0.00100 1.89879 A66 1.94497 0.00117 -0.02162 0.01695 -0.00468 1.94029 A67 1.92251 0.00135 -0.02626 0.01903 -0.00723 1.91529 D1 1.02858 -0.00100 0.02219 -0.00978 0.01238 1.04096 D2 -0.86634 0.00005 0.02261 -0.00844 0.01422 -0.85212 D3 -3.06191 -0.00005 0.02096 -0.00692 0.01402 -3.04788 D4 2.78796 -0.00107 -0.05129 -0.02064 -0.07195 2.71601 D5 -1.65940 -0.00103 -0.05492 -0.01271 -0.06768 -1.72707 D6 0.57032 -0.00112 -0.05934 -0.01848 -0.07775 0.49257 D7 -2.81197 0.00186 0.04293 0.02132 0.06427 -2.74770 D8 1.64390 0.00022 0.04953 0.00778 0.05736 1.70125 D9 -0.58868 0.00070 0.05381 0.01428 0.06802 -0.52066 D10 -2.73580 -0.00159 0.08722 -0.01020 0.07703 -2.65877 D11 -0.63586 -0.00017 0.08741 -0.00231 0.08511 -0.55076 D12 1.44485 -0.00029 0.08589 -0.00314 0.08274 1.52759 D13 1.06832 0.00079 -0.01191 0.01777 0.00591 1.07422 D14 3.13604 0.00105 -0.00861 0.01954 0.01089 -3.13625 D15 -0.99540 0.00083 -0.01242 0.01636 0.00395 -0.99145 D16 -1.02105 -0.00061 -0.00991 0.00605 -0.00383 -1.02487 D17 1.04668 -0.00035 -0.00661 0.00781 0.00116 1.04783 D18 -3.08477 -0.00057 -0.01042 0.00463 -0.00579 -3.09055 D19 3.13992 0.00009 -0.01457 0.01155 -0.00300 3.13693 D20 -1.07554 0.00035 -0.01127 0.01331 0.00199 -1.07355 D21 1.07620 0.00014 -0.01508 0.01013 -0.00495 1.07125 D22 1.94424 0.00047 -0.01280 0.01510 0.00224 1.94648 D23 -0.18998 0.00036 -0.01476 0.01474 -0.00014 -0.19012 D24 -2.26860 0.00029 -0.01519 0.01708 0.00184 -2.26676 D25 -1.61070 -0.00119 0.00527 -0.01682 -0.01161 -1.62232 D26 2.68620 -0.00102 0.00724 -0.01979 -0.01254 2.67366 D27 0.48804 -0.00053 -0.00427 -0.00795 -0.01220 0.47584 D28 0.50186 -0.00009 0.00596 -0.00888 -0.00300 0.49885 D29 -1.48443 0.00008 0.00793 -0.01185 -0.00393 -1.48836 D30 2.60060 0.00057 -0.00358 -0.00001 -0.00359 2.59701 D31 2.54485 -0.00046 0.00938 -0.01283 -0.00355 2.54130 D32 0.55856 -0.00030 0.01135 -0.01579 -0.00447 0.55409 D33 -1.63960 0.00020 -0.00016 -0.00395 -0.00413 -1.64373 D34 -2.35618 -0.00031 0.01289 -0.01221 0.00072 -2.35545 D35 -0.20458 -0.00027 0.01820 -0.01493 0.00333 -0.20124 D36 1.88758 0.00020 0.01056 -0.00802 0.00257 1.89015 D37 -2.66353 0.00050 -0.00300 -0.01070 -0.01379 -2.67732 D38 0.55524 0.00022 0.00897 -0.00832 0.00058 0.55582 D39 1.56119 -0.00016 -0.00594 -0.01105 -0.01693 1.54426 D40 -1.50322 -0.00044 0.00602 -0.00866 -0.00256 -1.50578 D41 -0.58311 -0.00006 -0.00167 -0.01358 -0.01525 -0.59836 D42 2.63567 -0.00034 0.01029 -0.01119 -0.00088 2.63479 D43 0.51415 0.00016 -0.01418 0.00865 -0.00544 0.50871 D44 -1.54633 -0.00029 -0.01810 0.00749 -0.01056 -1.55690 D45 2.61006 -0.00006 -0.02607 0.01554 -0.01051 2.59955 D46 2.59777 0.00123 -0.01171 0.01173 0.00008 2.59784 D47 0.53728 0.00078 -0.01563 0.01057 -0.00505 0.53223 D48 -1.58951 0.00101 -0.02360 0.01862 -0.00499 -1.59450 D49 -1.57710 0.00046 -0.01114 0.00778 -0.00329 -1.58039 D50 2.64560 0.00001 -0.01506 0.00662 -0.00841 2.63719 D51 0.51880 0.00024 -0.02303 0.01467 -0.00835 0.51045 D52 0.04692 0.00010 0.01468 -0.00505 0.00929 0.05621 D53 -3.08602 0.00016 0.02124 -0.01196 0.00885 -3.07717 D54 3.12606 0.00027 0.00504 -0.00743 -0.00227 3.12379 D55 -0.00688 0.00034 0.01160 -0.01434 -0.00271 -0.00959 D56 3.08978 -0.00027 -0.02650 0.01819 -0.00873 3.08105 D57 -0.11637 0.00033 -0.02394 0.01144 -0.01276 -0.12912 D58 0.01394 -0.00051 -0.01635 0.02001 0.00365 0.01760 D59 3.09098 0.00009 -0.01379 0.01325 -0.00037 3.09061 D60 3.13690 0.00003 -0.00147 0.00054 -0.00096 3.13594 D61 -0.01552 -0.00005 -0.00969 0.00923 -0.00043 -0.01595 D62 -3.14134 -0.00015 -0.00630 0.00751 0.00120 -3.14014 D63 -0.00143 -0.00011 -0.00418 0.00537 0.00114 -0.00029 D64 0.00948 -0.00009 0.00074 0.00005 0.00075 0.01023 D65 -3.13380 -0.00005 0.00286 -0.00209 0.00069 -3.13310 D66 0.01230 0.00007 0.00851 -0.00900 -0.00056 0.01174 D67 -3.13300 -0.00004 0.00431 -0.00583 -0.00153 -3.13453 D68 -0.00464 0.00007 0.00093 0.00032 0.00125 -0.00339 D69 3.13380 -0.00003 -0.00227 0.00133 -0.00100 3.13280 D70 3.14064 0.00017 0.00508 -0.00287 0.00223 -3.14031 D71 -0.00410 0.00008 0.00188 -0.00186 -0.00001 -0.00411 D72 0.03530 0.00022 0.00624 0.00483 0.01105 0.04635 D73 3.10954 -0.00029 -0.00141 -0.01198 -0.01337 3.09617 D74 -3.10981 0.00012 0.00227 0.00785 0.01012 -3.09969 D75 -0.03556 -0.00039 -0.00537 -0.00895 -0.01431 -0.04987 D76 3.12780 0.00019 0.00506 -0.00663 -0.00151 3.12629 D77 -0.00223 -0.00019 -0.00957 0.00873 -0.00082 -0.00305 D78 -0.01089 0.00028 0.00808 -0.00751 0.00053 -0.01036 D79 -3.14093 -0.00010 -0.00655 0.00785 0.00123 -3.13970 D80 0.00016 0.00018 0.00827 -0.00835 -0.00009 0.00007 D81 -3.13936 0.00013 0.00567 -0.00573 -0.00002 -3.13937 D82 -3.12750 -0.00033 -0.00907 0.00989 0.00082 -3.12669 D83 0.01617 -0.00038 -0.01167 0.01252 0.00089 0.01706 D84 0.00964 -0.00020 -0.00549 0.00645 0.00103 0.01067 D85 -3.13390 -0.00015 -0.00304 0.00399 0.00096 -3.13293 D86 -0.01444 0.00043 0.01339 -0.01621 -0.00287 -0.01731 D87 -3.08781 -0.00022 0.01088 -0.00935 0.00145 -3.08636 D88 -0.60191 -0.00033 0.00705 -0.00213 0.00503 -0.59688 D89 1.45113 -0.00033 0.00996 -0.00440 0.00559 1.45673 D90 -2.69171 -0.00086 0.01444 -0.00891 0.00555 -2.68615 D91 1.44356 0.00031 0.00953 0.00022 0.00983 1.45339 D92 -2.78658 0.00031 0.01243 -0.00205 0.01039 -2.77619 D93 -0.64624 -0.00022 0.01692 -0.00656 0.01035 -0.63589 D94 -2.71275 0.00031 0.00758 0.00282 0.01047 -2.70228 D95 -0.65971 0.00031 0.01048 0.00056 0.01103 -0.64868 D96 1.48064 -0.00023 0.01496 -0.00396 0.01099 1.49163 D97 -1.07629 0.00036 0.01378 0.00176 0.01549 -1.06080 D98 -3.00606 -0.00032 0.01560 -0.00159 0.01404 -2.99202 D99 1.12515 -0.00004 0.01952 -0.00487 0.01467 1.13982 Item Value Threshold Converged? Maximum Force 0.003914 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.318470 0.001800 NO RMS Displacement 0.048991 0.001200 NO Predicted change in Energy=-5.425063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.038234 -0.346715 0.185880 2 8 0 0.166869 0.210533 1.665008 3 6 0 1.399535 0.197891 2.412534 4 6 0 1.040214 0.132550 3.892454 5 8 0 0.320807 -1.060775 4.190849 6 6 0 1.091792 -1.943857 4.998299 7 7 0 0.971293 -3.287502 4.463379 8 6 0 1.109125 -4.440553 5.198397 9 7 0 1.315621 -4.483822 6.538626 10 6 0 1.405340 -5.720308 6.993631 11 7 0 1.313446 -6.817240 6.192319 12 6 0 1.104284 -6.833733 4.748359 13 8 0 1.064191 -7.915368 4.191689 14 6 0 1.001564 -5.485836 4.275669 15 7 0 0.801174 -4.989453 2.997833 16 6 0 0.801115 -3.693193 3.138652 17 1 0 0.622386 -2.971448 2.354427 18 1 0 1.393347 -7.756368 6.566617 19 7 0 1.604933 -5.908390 8.329587 20 1 0 1.632055 -5.082071 8.905748 21 1 0 1.646128 -6.817137 8.758423 22 6 0 2.528139 -1.378637 4.989740 23 6 0 2.292395 0.121206 4.803165 24 8 0 2.022503 0.658160 6.086257 25 1 0 1.735582 1.579503 5.985477 26 1 0 3.147586 0.625634 4.327251 27 1 0 3.090407 -1.798833 4.149509 28 1 0 3.065536 -1.584883 5.917067 29 1 0 0.695047 -1.974306 6.017975 30 1 0 0.391584 0.986766 4.128816 31 1 0 2.005032 -0.666051 2.121072 32 1 0 1.948575 1.116452 2.179127 33 8 0 0.482728 -1.901565 0.396199 34 1 0 0.109486 -2.470464 -0.298268 35 8 0 1.306697 0.371777 -0.545697 36 1 0 1.153801 0.410225 -1.505167 37 8 0 -1.251022 -0.159240 -0.497951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.585842 0.000000 3 C 2.666032 1.441672 0.000000 4 C 3.869412 2.393810 1.524317 0.000000 5 O 4.077929 2.831924 2.431110 1.424995 0.000000 6 C 5.178825 4.075256 3.371643 2.353088 1.423457 7 N 5.274070 4.551288 4.066610 3.468063 2.335748 8 C 6.559851 5.916527 5.418536 4.756418 3.613793 9 N 7.687962 6.863582 6.241003 5.328131 4.268368 10 C 8.780088 8.068637 7.484087 6.633745 5.544641 11 N 8.920267 8.438056 7.969081 7.325546 6.174796 12 C 8.002129 7.746450 7.415321 7.018958 5.852495 13 O 8.624593 8.556844 8.312811 8.053515 6.894786 14 C 6.638143 6.321462 5.994531 5.631572 4.477922 15 N 5.481256 5.405425 5.254441 5.205036 4.133831 16 C 4.527666 4.220541 4.003235 3.906622 2.875316 17 H 3.454426 3.287522 3.263748 3.489257 2.667221 18 H 9.871833 9.434062 8.973666 8.337319 7.185094 19 N 9.985327 9.161106 8.505315 7.516650 6.502116 20 H 10.049873 9.087725 8.372209 7.257800 6.334071 21 H 10.860026 10.094201 9.462649 8.505465 7.466921 22 C 5.508318 4.376631 3.225086 2.387812 2.368877 23 C 5.159410 3.791288 2.553076 1.548380 2.378900 24 O 6.305676 4.815723 3.754488 2.460474 3.072959 25 H 6.342447 4.795976 3.845478 2.637794 3.491897 26 H 5.269202 4.018024 2.627696 2.207532 3.294428 27 H 5.209104 4.330978 3.140547 2.828358 2.866552 28 H 6.598797 5.450302 4.270315 3.339246 3.284517 29 H 6.090467 4.899062 4.267780 3.012611 2.076772 30 H 4.177293 2.592949 2.141007 1.098304 2.049702 31 H 2.777632 2.086920 1.094519 2.169430 2.697480 32 H 3.124628 2.063852 1.095299 2.174551 3.381859 33 O 1.630756 2.484069 3.051861 4.083161 3.890053 34 H 2.179401 3.323477 4.016566 5.020368 4.709996 35 O 1.631084 2.492474 2.964791 4.452575 5.045697 36 H 2.162658 3.326247 3.931139 5.405952 5.941576 37 O 1.471378 2.612573 3.952710 4.960903 5.026754 6 7 8 9 10 6 C 0.000000 7 N 1.451220 0.000000 8 C 2.504761 1.374328 0.000000 9 N 2.978947 2.420000 1.356734 0.000000 10 C 4.282667 3.536824 2.224496 1.320597 0.000000 11 N 5.022417 3.945296 2.584235 2.358977 1.361545 12 C 4.896275 3.560148 2.435131 2.961722 2.524202 13 O 6.025804 4.636765 3.617985 4.164953 3.575688 14 C 3.616068 2.206541 1.398432 2.494722 2.757776 15 N 3.655404 2.252422 2.288800 3.613521 4.106771 16 C 2.569622 1.395868 2.212683 3.528405 4.397175 17 H 2.875125 2.160857 3.237799 4.502818 5.448987 18 H 6.027921 4.957066 3.598255 3.273588 2.080390 19 N 5.203683 4.713611 3.493526 2.306651 1.363815 20 H 5.040676 4.836499 3.798612 2.461970 2.028531 21 H 6.180184 5.600101 4.313967 3.237451 2.091770 22 C 1.543581 2.518847 3.381194 3.675789 4.911860 23 C 2.396667 3.671519 4.729269 5.017191 6.301452 24 O 2.969911 4.393976 5.255420 5.210020 6.472177 25 H 3.715246 5.156419 6.103526 6.102971 7.376495 26 H 3.358404 4.479667 5.529961 5.861128 7.100421 27 H 2.176221 2.608696 3.464726 4.008356 5.128981 28 H 2.206504 3.065611 3.535376 3.442730 4.584428 29 H 1.094564 2.053671 2.631643 2.637018 3.935601 30 H 3.136056 4.326356 5.578052 6.048832 7.363403 31 H 3.277992 3.664290 4.951711 5.879239 7.046061 32 H 4.248212 5.056451 6.379732 7.125233 8.379490 33 O 4.642421 4.324519 5.468083 6.714996 7.678549 34 H 5.412566 4.907499 5.924007 7.228520 8.087801 35 O 6.012008 6.212379 7.496143 8.588630 9.693539 36 H 6.916692 7.023534 8.274649 9.417032 10.482189 37 O 6.235576 6.272121 7.506552 8.648878 9.700801 11 12 13 14 15 11 N 0.000000 12 C 1.459124 0.000000 13 O 2.295764 1.217138 0.000000 14 C 2.354454 1.432066 2.431790 0.000000 15 N 3.715908 2.560778 3.171033 1.385431 0.000000 16 C 4.398527 3.542042 4.359456 2.132266 1.303887 17 H 5.476960 4.569505 5.292737 3.187019 2.125624 18 H 1.014122 2.059338 2.402895 3.249192 4.554416 19 N 2.340702 3.732573 4.630611 4.120298 5.469742 20 H 3.236513 4.542107 5.529230 4.690221 5.966775 21 H 2.587579 4.046540 4.732845 4.720477 6.102358 22 C 5.700884 5.643022 6.746027 4.439529 4.470805 23 C 7.143537 7.055904 8.152847 5.777838 5.621548 24 O 7.509702 7.665609 8.832505 6.486080 6.551759 25 H 8.409892 8.527106 9.686125 7.306247 7.276697 26 H 7.889165 7.745616 8.792476 6.477510 6.229142 27 H 5.702199 5.445505 6.443550 4.239478 4.092311 28 H 5.524775 5.723881 6.859836 4.708673 5.023979 29 H 4.885368 5.039189 6.226379 3.931974 4.268915 30 H 8.124678 7.877308 8.927729 6.502939 6.096071 31 H 7.408811 6.764191 7.597713 5.373971 4.572723 32 H 8.913617 8.397573 9.295500 6.991604 6.266490 33 O 7.645192 6.607110 7.135101 5.307210 4.050304 34 H 7.903905 6.745086 7.121668 5.550601 4.205713 35 O 9.853064 8.943566 9.548739 7.592780 6.446312 36 H 10.559973 9.569951 10.088494 8.258619 7.039736 37 O 9.780858 8.810227 9.354703 7.498948 6.305789 16 17 18 19 20 16 C 0.000000 17 H 1.080679 0.000000 18 H 5.348932 6.421244 0.000000 19 N 5.700793 6.730049 2.562782 0.000000 20 H 5.989895 6.956576 3.560952 1.007720 0.000000 21 H 6.484975 7.539796 2.397930 1.005692 1.741366 22 C 3.430206 3.621300 6.667065 5.703118 5.463836 23 C 4.420878 4.283661 8.122452 7.018853 6.658928 24 O 5.395780 5.390820 8.451679 6.951725 6.407202 25 H 6.064567 5.927469 9.360200 7.847323 7.274288 26 H 5.056774 4.817434 8.851557 7.816134 7.472440 27 H 3.138677 3.269323 6.649410 6.047161 5.960557 28 H 4.158385 4.536953 6.426924 5.162008 4.818444 29 H 3.355045 3.797519 5.849861 4.652791 4.344585 30 H 4.801058 4.343868 9.131746 8.164672 7.822316 31 H 3.412986 2.698337 8.391044 8.135592 8.103836 32 H 5.036868 4.301214 9.913894 9.343162 9.152557 33 O 3.291253 2.235802 8.554648 8.958384 9.156909 34 H 3.712928 2.747881 8.758752 9.407210 9.687756 35 O 5.509448 4.478410 10.800891 10.876586 10.916965 36 H 6.207051 5.158933 11.484961 11.698325 11.780543 37 O 5.470372 4.422018 10.705941 10.914882 10.998907 21 22 23 24 25 21 H 0.000000 22 C 6.675193 0.000000 23 C 8.012635 1.529678 0.000000 24 O 7.947465 2.367818 1.416859 0.000000 25 H 8.843121 3.220284 1.958197 0.970233 0.000000 26 H 8.791160 2.199933 1.101042 2.088294 2.377674 27 H 6.965013 1.094850 2.179595 3.305786 4.076699 28 H 6.120825 1.091452 2.179281 2.479473 3.433190 29 H 5.645141 2.184563 2.901457 2.949014 3.703152 30 H 9.160133 3.301695 2.194772 2.568940 2.367458 31 H 9.056439 3.001778 2.809977 4.180494 4.477581 32 H 10.311181 3.802750 2.827419 3.934611 3.840323 33 O 9.769500 5.055470 5.175697 6.426496 6.702798 34 H 10.162603 5.916503 6.124253 7.362751 7.650613 35 O 11.762752 5.932700 5.444696 6.676617 6.655733 36 H 12.562580 6.875511 6.416773 7.644988 7.603646 37 O 11.764418 6.773754 6.382498 7.398372 7.346963 26 27 28 29 30 26 H 0.000000 27 H 2.431645 0.000000 28 H 2.724084 1.780633 0.000000 29 H 3.953882 3.042976 2.404381 0.000000 30 H 2.786636 3.878612 4.118402 3.525473 0.000000 31 H 2.800197 2.564330 4.047035 4.314330 3.060400 32 H 2.508578 3.699334 4.745209 5.085359 2.498465 33 O 5.379718 4.571420 6.103373 5.626253 4.720507 34 H 6.341239 5.396268 6.939228 6.362703 5.624153 35 O 5.215260 5.471575 6.977776 6.997143 4.802782 36 H 6.167551 6.372264 7.919896 7.905321 5.714468 37 O 6.576196 6.567736 7.862416 7.038390 5.041672 31 32 33 34 35 31 H 0.000000 32 H 1.784341 0.000000 33 O 2.611339 3.799470 0.000000 34 H 3.564017 4.731354 0.972236 0.000000 35 O 2.945576 2.896760 2.595029 3.094006 0.000000 36 H 3.877187 3.834638 3.067557 3.293261 0.972336 37 O 4.209279 4.362518 2.615548 2.689352 2.612697 36 37 36 H 0.000000 37 O 2.668698 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.037968 -1.262160 -0.207351 2 8 0 3.476897 0.184050 -0.536848 3 6 0 2.847643 1.032725 0.444075 4 6 0 1.871278 1.942614 -0.292373 5 8 0 0.858428 1.182252 -0.945516 6 6 0 -0.413436 1.381350 -0.338102 7 7 0 -1.059308 0.091635 -0.178340 8 6 0 -2.418640 -0.105384 -0.131687 9 7 0 -3.347844 0.870355 -0.290564 10 6 0 -4.581871 0.407670 -0.206453 11 7 0 -4.871898 -0.901736 0.028378 12 6 0 -3.919540 -1.990736 0.218470 13 8 0 -4.363292 -3.103114 0.435552 14 6 0 -2.589011 -1.471158 0.115790 15 7 0 -1.361300 -2.104712 0.219487 16 6 0 -0.480872 -1.157133 0.054980 17 1 0 0.591428 -1.287942 0.024496 18 1 0 -5.829157 -1.229691 0.095793 19 7 0 -5.616171 1.283828 -0.356658 20 1 0 -5.375262 2.239564 -0.566496 21 1 0 -6.582091 1.004085 -0.343980 22 6 0 -0.137607 2.126644 0.985187 23 6 0 1.134413 2.912893 0.663173 24 8 0 0.728708 4.101100 0.006625 25 1 0 1.516283 4.556124 -0.331060 26 1 0 1.731840 3.133016 1.561460 27 1 0 0.035371 1.406137 1.791192 28 1 0 -0.955010 2.791282 1.270452 29 1 0 -1.059263 1.978164 -0.989862 30 1 0 2.427191 2.496391 -1.060855 31 1 0 2.325010 0.422104 1.187020 32 1 0 3.630215 1.614126 0.943308 33 8 0 2.686850 -2.012105 0.313639 34 1 0 2.753284 -2.975222 0.198598 35 8 0 4.918581 -0.973275 1.134848 36 1 0 5.589945 -1.668265 1.243006 37 8 0 4.762852 -1.966405 -1.276713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4012329 0.1296169 0.1024378 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2216.5468584384 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.51D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001590 0.000919 0.001292 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) = -1531.25084031 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 0.005508834 -0.003042676 -0.002861819 2 8 -0.001317501 0.002679585 0.002582515 3 6 -0.001777950 -0.001652422 -0.001552711 4 6 0.003334457 0.002433314 0.001813853 5 8 -0.002533492 -0.001702463 -0.000671675 6 6 0.002776817 0.003079238 0.000565841 7 7 0.001728583 -0.004153996 -0.001779336 8 6 -0.000614117 0.000694649 -0.000720542 9 7 -0.000098622 -0.003466880 0.000534076 10 6 -0.000414325 0.006977516 0.002523275 11 7 -0.001429555 -0.005764103 -0.008417929 12 6 0.002824037 -0.000451197 0.008352778 13 8 -0.001055562 -0.000206065 -0.002489513 14 6 -0.000892181 0.003240963 -0.001860313 15 7 0.001119436 -0.004737343 0.000802968 16 6 -0.002054082 0.005329311 0.003357816 17 1 0.000627759 -0.000549031 0.000407523 18 1 0.000335454 0.000911991 0.001796780 19 7 0.001059858 0.000483631 -0.001890888 20 1 -0.000106300 -0.000758153 0.000929066 21 1 -0.000552738 -0.000151363 0.000282048 22 6 -0.001650531 0.000825368 -0.000174528 23 6 -0.000340607 -0.002841845 -0.003749384 24 8 -0.000227923 0.001232934 0.002445855 25 1 0.000150976 -0.000085501 -0.000207053 26 1 0.000070868 0.000320436 0.000827316 27 1 0.000129985 0.000345001 -0.000042450 28 1 0.000133825 -0.000839188 -0.000031897 29 1 -0.000717377 0.000329878 -0.000490186 30 1 -0.000415314 -0.000596948 -0.000077538 31 1 0.000457821 0.000150670 0.000269981 32 1 0.000397622 0.000057445 0.000621995 33 8 0.000823468 0.003759281 -0.003593245 34 1 -0.000746930 -0.000224048 0.001459315 35 8 -0.002243105 -0.003424920 0.000826994 36 1 0.000256061 0.001425944 0.000852050 37 8 -0.002547647 0.000370986 -0.000641038 ------------------------------------------------------------------- Cartesian Forces: Max 0.008417929 RMS 0.002311079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004646093 RMS 0.001208311 Search for a local minimum. Step number 6 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.66D-07 DEPred=-5.43D-05 R= 1.23D-02 Trust test= 1.23D-02 RLast= 2.32D-01 DXMaxT set to 6.62D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00340 0.00548 0.00707 0.01118 Eigenvalues --- 0.01291 0.01377 0.01565 0.01624 0.01656 Eigenvalues --- 0.01988 0.02004 0.02079 0.02102 0.02135 Eigenvalues --- 0.02256 0.02301 0.02391 0.02424 0.02561 Eigenvalues --- 0.03152 0.03187 0.03246 0.03678 0.04575 Eigenvalues --- 0.04932 0.05165 0.05476 0.05613 0.05803 Eigenvalues --- 0.06105 0.06484 0.06787 0.07090 0.07596 Eigenvalues --- 0.08136 0.08522 0.11330 0.11838 0.13247 Eigenvalues --- 0.13411 0.14035 0.15485 0.15960 0.15968 Eigenvalues --- 0.15982 0.16000 0.16012 0.16022 0.16219 Eigenvalues --- 0.16415 0.16660 0.18562 0.20332 0.21409 Eigenvalues --- 0.21835 0.22491 0.23630 0.23742 0.24894 Eigenvalues --- 0.24936 0.24997 0.25077 0.25227 0.25679 Eigenvalues --- 0.26033 0.27157 0.29617 0.30152 0.30416 Eigenvalues --- 0.32567 0.34081 0.34112 0.34168 0.34292 Eigenvalues --- 0.34315 0.34331 0.34405 0.35842 0.37699 Eigenvalues --- 0.38248 0.39291 0.40545 0.41924 0.42955 Eigenvalues --- 0.43850 0.44714 0.45012 0.45293 0.45472 Eigenvalues --- 0.47245 0.47935 0.48084 0.49394 0.50536 Eigenvalues --- 0.50981 0.51214 0.52097 0.52681 0.52996 Eigenvalues --- 0.53707 0.60673 0.63091 0.78979 0.93462 RFO step: Lambda=-1.27551135D-03 EMin= 2.66569124D-03 Quartic linear search produced a step of -0.49161. Iteration 1 RMS(Cart)= 0.09532576 RMS(Int)= 0.00120267 Iteration 2 RMS(Cart)= 0.00243466 RMS(Int)= 0.00002918 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00002916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99681 0.00401 0.00041 0.00405 0.00446 3.00126 R2 3.08168 -0.00362 -0.00119 -0.00078 -0.00197 3.07971 R3 3.08230 -0.00318 -0.00073 -0.00171 -0.00245 3.07986 R4 2.78050 0.00258 -0.00118 0.00553 0.00435 2.78485 R5 2.72437 0.00096 -0.00026 0.00079 0.00053 2.72489 R6 2.88054 0.00170 -0.00092 0.00508 0.00416 2.88470 R7 2.06834 0.00006 0.00005 -0.00004 0.00000 2.06835 R8 2.06981 0.00011 0.00018 -0.00033 -0.00014 2.06967 R9 2.69285 0.00247 0.00146 0.00059 0.00204 2.69489 R10 2.92601 -0.00076 0.00008 -0.00137 -0.00130 2.92472 R11 2.07549 -0.00024 -0.00028 0.00035 0.00007 2.07557 R12 2.68994 0.00182 -0.00101 0.00488 0.00386 2.69380 R13 2.74241 0.00169 -0.00088 0.00636 0.00548 2.74789 R14 2.91694 -0.00147 -0.00045 -0.00297 -0.00341 2.91354 R15 2.06843 -0.00021 0.00014 -0.00069 -0.00055 2.06788 R16 2.59710 0.00009 0.00009 -0.00062 -0.00052 2.59658 R17 2.63781 -0.00329 -0.00069 -0.00189 -0.00258 2.63522 R18 2.56386 0.00030 0.00128 -0.00318 -0.00190 2.56195 R19 2.64265 -0.00096 -0.00055 -0.00025 -0.00081 2.64185 R20 2.49557 -0.00240 -0.00224 0.00375 0.00150 2.49707 R21 2.57295 0.00452 0.00178 0.00214 0.00393 2.57688 R22 2.57724 -0.00055 0.00003 -0.00043 -0.00041 2.57683 R23 2.75734 -0.00465 -0.00483 0.00584 0.00101 2.75835 R24 1.91641 -0.00015 -0.00022 0.00043 0.00021 1.91662 R25 2.30006 0.00136 0.00044 -0.00019 0.00025 2.30030 R26 2.70621 0.00183 0.00221 -0.00331 -0.00110 2.70511 R27 2.61808 -0.00189 -0.00057 -0.00080 -0.00137 2.61671 R28 2.46399 0.00342 0.00062 0.00164 0.00226 2.46625 R29 2.04219 -0.00077 0.00003 -0.00102 -0.00099 2.04119 R30 1.90432 -0.00009 -0.00018 0.00050 0.00032 1.90463 R31 1.90048 0.00023 -0.00016 0.00087 0.00071 1.90119 R32 2.89067 -0.00152 -0.00035 -0.00203 -0.00236 2.88831 R33 2.06897 -0.00003 0.00017 -0.00049 -0.00032 2.06864 R34 2.06255 0.00020 -0.00006 0.00051 0.00046 2.06300 R35 2.67747 0.00248 0.00119 0.00006 0.00125 2.67872 R36 2.08067 -0.00016 -0.00010 -0.00013 -0.00023 2.08043 R37 1.83348 -0.00010 -0.00003 0.00004 0.00001 1.83349 R38 1.83726 -0.00062 -0.00062 0.00125 0.00063 1.83789 R39 1.83745 -0.00082 -0.00061 0.00103 0.00042 1.83787 A1 1.76464 0.00284 -0.00325 0.01531 0.01207 1.77671 A2 1.77264 -0.00065 -0.00146 0.00229 0.00084 1.77347 A3 2.04855 -0.00179 -0.00131 -0.00157 -0.00289 2.04566 A4 1.83990 -0.00181 0.00209 -0.00927 -0.00718 1.83273 A5 2.00452 0.00021 0.00195 -0.00363 -0.00168 2.00284 A6 2.00077 0.00119 0.00145 -0.00176 -0.00031 2.00046 A7 2.15304 0.00110 -0.00163 0.00445 0.00283 2.15586 A8 1.87783 0.00244 -0.00114 0.00880 0.00757 1.88540 A9 1.91968 0.00003 -0.00267 0.01438 0.01159 1.93127 A10 1.88678 -0.00086 0.00361 -0.01490 -0.01129 1.87549 A11 1.93382 0.00085 -0.00143 0.00979 0.00825 1.94207 A12 1.94014 -0.00273 0.00120 -0.01509 -0.01388 1.92626 A13 1.90489 0.00026 0.00045 -0.00311 -0.00261 1.90228 A14 1.93714 0.00193 -0.00366 0.01837 0.01471 1.95186 A15 1.96137 -0.00019 0.00106 -0.00169 -0.00065 1.96072 A16 1.89106 -0.00108 0.00189 -0.01099 -0.00911 1.88194 A17 1.85352 -0.00066 -0.00053 0.00316 0.00252 1.85604 A18 1.88399 -0.00030 0.00001 -0.00336 -0.00328 1.88071 A19 1.93555 0.00036 0.00107 -0.00504 -0.00399 1.93156 A20 1.94428 -0.00119 -0.00038 -0.00320 -0.00377 1.94051 A21 1.89688 0.00104 -0.00214 0.01242 0.01030 1.90717 A22 1.84802 0.00048 -0.00002 0.00020 0.00009 1.84812 A23 1.92770 -0.00069 0.00094 -0.00633 -0.00535 1.92234 A24 1.99792 -0.00059 -0.00006 -0.00015 -0.00020 1.99772 A25 1.86244 -0.00073 0.00136 -0.00868 -0.00732 1.85512 A26 1.93119 0.00049 -0.00010 0.00262 0.00252 1.93371 A27 2.17893 0.00013 0.00131 -0.00197 -0.00064 2.17829 A28 2.25110 -0.00048 -0.00061 0.00001 -0.00057 2.25053 A29 1.85037 0.00037 -0.00031 0.00169 0.00137 1.85175 A30 2.17771 0.00093 0.00063 0.00094 0.00158 2.17929 A31 1.84057 0.00009 0.00023 -0.00112 -0.00090 1.83967 A32 2.26487 -0.00102 -0.00087 0.00017 -0.00069 2.26418 A33 1.96119 0.00057 0.00020 0.00071 0.00090 1.96209 A34 2.14955 0.00043 0.00057 -0.00071 -0.00014 2.14941 A35 2.06755 0.00145 0.00133 0.00020 0.00153 2.06908 A36 2.06608 -0.00188 -0.00189 0.00049 -0.00140 2.06468 A37 2.21579 -0.00105 -0.00018 -0.00221 -0.00239 2.21340 A38 2.12180 -0.00143 -0.00158 -0.00173 -0.00331 2.11849 A39 1.94559 0.00247 0.00176 0.00392 0.00568 1.95126 A40 2.05711 0.00224 0.00105 0.00335 0.00437 2.06148 A41 1.90317 0.00066 0.00080 -0.00018 0.00060 1.90377 A42 2.32281 -0.00290 -0.00184 -0.00302 -0.00488 2.31793 A43 2.07171 0.00041 -0.00051 0.00219 0.00168 2.07339 A44 1.93040 0.00044 0.00017 0.00081 0.00097 1.93137 A45 2.28108 -0.00085 0.00034 -0.00299 -0.00265 2.27842 A46 1.83029 -0.00067 -0.00031 -0.00032 -0.00064 1.82965 A47 1.97298 -0.00021 0.00025 -0.00090 -0.00067 1.97230 A48 2.11151 0.00023 0.00028 0.00055 0.00082 2.11233 A49 2.19641 0.00004 -0.00040 0.00093 0.00051 2.19692 A50 2.03859 0.00140 0.00075 0.00292 0.00359 2.04219 A51 2.15114 -0.00062 0.00057 -0.00410 -0.00361 2.14753 A52 2.08983 -0.00083 -0.00050 -0.00212 -0.00270 2.08713 A53 1.78882 0.00003 -0.00036 -0.00159 -0.00202 1.78680 A54 1.91941 0.00045 -0.00127 0.00537 0.00412 1.92354 A55 1.96520 -0.00055 0.00181 -0.00647 -0.00464 1.96056 A56 1.94105 0.00033 -0.00153 0.00498 0.00348 1.94452 A57 1.94420 -0.00012 0.00152 -0.00206 -0.00053 1.94367 A58 1.90356 -0.00012 -0.00024 -0.00008 -0.00033 1.90323 A59 1.77578 0.00125 -0.00054 0.00418 0.00359 1.77937 A60 1.95607 -0.00005 0.00003 -0.00127 -0.00124 1.95483 A61 1.95039 -0.00028 0.00034 0.00132 0.00167 1.95206 A62 1.86553 -0.00098 -0.00015 -0.00101 -0.00117 1.86436 A63 1.96299 0.00032 0.00038 0.00131 0.00170 1.96469 A64 1.94525 -0.00016 -0.00009 -0.00389 -0.00398 1.94127 A65 1.89879 -0.00042 -0.00049 -0.00039 -0.00088 1.89791 A66 1.94029 0.00084 0.00230 -0.00120 0.00110 1.94139 A67 1.91529 0.00141 0.00355 -0.00258 0.00097 1.91626 D1 1.04096 -0.00152 -0.00609 0.00341 -0.00267 1.03829 D2 -0.85212 -0.00023 -0.00699 0.00827 0.00127 -0.85084 D3 -3.04788 -0.00014 -0.00689 0.00972 0.00282 -3.04506 D4 2.71601 -0.00077 0.03537 -0.09697 -0.06158 2.65443 D5 -1.72707 -0.00100 0.03327 -0.09190 -0.05864 -1.78571 D6 0.49257 -0.00074 0.03822 -0.10404 -0.06582 0.42674 D7 -2.74770 0.00216 -0.03160 0.09030 0.05870 -2.68900 D8 1.70125 -0.00016 -0.02820 0.07569 0.04750 1.74875 D9 -0.52066 0.00016 -0.03344 0.08893 0.05549 -0.46517 D10 -2.65877 -0.00370 -0.03787 0.02559 -0.01233 -2.67110 D11 -0.55076 -0.00116 -0.04184 0.05129 0.00952 -0.54124 D12 1.52759 -0.00134 -0.04068 0.04690 0.00620 1.53379 D13 1.07422 0.00140 -0.00290 0.04275 0.03988 1.11410 D14 -3.13625 0.00174 -0.00536 0.05814 0.05279 -3.08346 D15 -0.99145 0.00131 -0.00194 0.04289 0.04098 -0.95047 D16 -1.02487 -0.00066 0.00188 0.01393 0.01578 -1.00910 D17 1.04783 -0.00032 -0.00057 0.02931 0.02869 1.07653 D18 -3.09055 -0.00075 0.00284 0.01406 0.01688 -3.07367 D19 3.13693 0.00029 0.00147 0.02147 0.02296 -3.12330 D20 -1.07355 0.00064 -0.00098 0.03686 0.03587 -1.03768 D21 1.07125 0.00020 0.00244 0.02161 0.02406 1.09531 D22 1.94648 0.00115 -0.00110 0.04101 0.03992 1.98640 D23 -0.19012 0.00068 0.00007 0.03026 0.03027 -0.15985 D24 -2.26676 0.00077 -0.00090 0.03619 0.03528 -2.23148 D25 -1.62232 -0.00201 0.00571 -0.04317 -0.03748 -1.65979 D26 2.67366 -0.00152 0.00617 -0.04372 -0.03755 2.63611 D27 0.47584 -0.00104 0.00600 -0.03857 -0.03257 0.44327 D28 0.49885 -0.00019 0.00148 -0.01942 -0.01797 0.48088 D29 -1.48836 0.00030 0.00193 -0.01997 -0.01804 -1.50640 D30 2.59701 0.00078 0.00176 -0.01482 -0.01307 2.58394 D31 2.54130 -0.00074 0.00174 -0.02422 -0.02251 2.51879 D32 0.55409 -0.00026 0.00220 -0.02477 -0.02258 0.53151 D33 -1.64373 0.00023 0.00203 -0.01963 -0.01761 -1.66133 D34 -2.35545 -0.00074 -0.00036 -0.03455 -0.03491 -2.39036 D35 -0.20124 -0.00057 -0.00164 -0.02761 -0.02922 -0.23046 D36 1.89015 -0.00007 -0.00126 -0.02778 -0.02904 1.86111 D37 -2.67732 0.00075 0.00678 -0.00607 0.00069 -2.67663 D38 0.55582 0.00036 -0.00028 -0.00180 -0.00210 0.55372 D39 1.54426 -0.00022 0.00832 -0.01488 -0.00653 1.53773 D40 -1.50578 -0.00060 0.00126 -0.01061 -0.00933 -1.51511 D41 -0.59836 0.00007 0.00749 -0.01175 -0.00427 -0.60262 D42 2.63479 -0.00031 0.00043 -0.00749 -0.00706 2.62773 D43 0.50871 0.00040 0.00267 0.01315 0.01583 0.52454 D44 -1.55690 -0.00021 0.00519 0.00584 0.01104 -1.54586 D45 2.59955 -0.00000 0.00516 0.00654 0.01171 2.61126 D46 2.59784 0.00167 -0.00004 0.02867 0.02863 2.62647 D47 0.53223 0.00107 0.00248 0.02136 0.02384 0.55608 D48 -1.59450 0.00128 0.00245 0.02206 0.02451 -1.56999 D49 -1.58039 0.00067 0.00162 0.01919 0.02082 -1.55957 D50 2.63719 0.00007 0.00413 0.01188 0.01603 2.65322 D51 0.51045 0.00028 0.00411 0.01259 0.01670 0.52715 D52 0.05621 0.00003 -0.00457 0.00862 0.00406 0.06026 D53 -3.07717 0.00009 -0.00435 0.00967 0.00533 -3.07184 D54 3.12379 0.00030 0.00111 0.00514 0.00625 3.13004 D55 -0.00959 0.00037 0.00133 0.00619 0.00752 -0.00207 D56 3.08105 -0.00025 0.00429 -0.01265 -0.00835 3.07270 D57 -0.12912 0.00047 0.00627 -0.00389 0.00239 -0.12673 D58 0.01760 -0.00057 -0.00180 -0.00886 -0.01066 0.00693 D59 3.09061 0.00014 0.00018 -0.00010 0.00007 3.09068 D60 3.13594 0.00003 0.00047 -0.00036 0.00011 3.13605 D61 -0.01595 -0.00004 0.00021 -0.00168 -0.00148 -0.01743 D62 -3.14014 -0.00016 -0.00059 -0.00248 -0.00307 3.13997 D63 -0.00029 -0.00011 -0.00056 -0.00214 -0.00269 -0.00298 D64 0.01023 -0.00010 -0.00037 -0.00136 -0.00173 0.00850 D65 -3.13310 -0.00006 -0.00034 -0.00103 -0.00135 -3.13445 D66 0.01174 0.00007 0.00027 0.00056 0.00083 0.01257 D67 -3.13453 -0.00006 0.00075 -0.00314 -0.00238 -3.13691 D68 -0.00339 0.00007 -0.00061 0.00373 0.00313 -0.00026 D69 3.13280 -0.00004 0.00049 -0.00155 -0.00103 3.13177 D70 -3.14031 0.00019 -0.00110 0.00743 0.00633 -3.13398 D71 -0.00411 0.00008 0.00001 0.00215 0.00217 -0.00195 D72 0.04635 0.00027 -0.00543 0.01840 0.01296 0.05931 D73 3.09617 -0.00037 0.00657 -0.02334 -0.01676 3.07941 D74 -3.09969 0.00015 -0.00497 0.01488 0.00990 -3.08979 D75 -0.04987 -0.00049 0.00704 -0.02686 -0.01981 -0.06969 D76 3.12629 0.00021 0.00074 0.00457 0.00535 3.13164 D77 -0.00305 -0.00019 0.00040 -0.00618 -0.00578 -0.00883 D78 -0.01036 0.00031 -0.00026 0.00941 0.00920 -0.00116 D79 -3.13970 -0.00009 -0.00060 -0.00133 -0.00193 3.14155 D80 0.00007 0.00019 0.00004 0.00471 0.00476 0.00484 D81 -3.13937 0.00013 0.00001 0.00428 0.00429 -3.13508 D82 -3.12669 -0.00035 -0.00040 -0.00836 -0.00872 -3.13541 D83 0.01706 -0.00041 -0.00044 -0.00879 -0.00920 0.00786 D84 0.01067 -0.00024 -0.00051 -0.00312 -0.00363 0.00704 D85 -3.13293 -0.00018 -0.00047 -0.00272 -0.00319 -3.13612 D86 -0.01731 0.00049 0.00141 0.00735 0.00877 -0.00854 D87 -3.08636 -0.00027 -0.00071 -0.00189 -0.00260 -3.08896 D88 -0.59688 -0.00049 -0.00247 0.00373 0.00128 -0.59560 D89 1.45673 -0.00037 -0.00275 0.00379 0.00105 1.45777 D90 -2.68615 -0.00105 -0.00273 -0.00094 -0.00366 -2.68982 D91 1.45339 0.00021 -0.00483 0.01135 0.00653 1.45992 D92 -2.77619 0.00033 -0.00511 0.01142 0.00630 -2.76989 D93 -0.63589 -0.00035 -0.00509 0.00668 0.00159 -0.63430 D94 -2.70228 0.00020 -0.00515 0.01330 0.00818 -2.69410 D95 -0.64868 0.00032 -0.00542 0.01337 0.00795 -0.64073 D96 1.49163 -0.00036 -0.00540 0.00864 0.00324 1.49487 D97 -1.06080 0.00043 -0.00761 0.01775 0.01011 -1.05069 D98 -2.99202 -0.00049 -0.00690 0.01398 0.00711 -2.98491 D99 1.13982 -0.00012 -0.00721 0.01545 0.00824 1.14806 Item Value Threshold Converged? Maximum Force 0.004646 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.499981 0.001800 NO RMS Displacement 0.094914 0.001200 NO Predicted change in Energy=-7.465271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.030430 -0.193610 0.120829 2 8 0 0.165666 0.279380 1.630919 3 6 0 1.393012 0.199458 2.383551 4 6 0 1.033389 0.079269 3.862227 5 8 0 0.325427 -1.127209 4.139504 6 6 0 1.093734 -1.996569 4.967733 7 7 0 0.983514 -3.357498 4.467548 8 6 0 1.122740 -4.488817 5.234846 9 7 0 1.316234 -4.496190 6.576675 10 6 0 1.410854 -5.720195 7.065488 11 7 0 1.335932 -6.840219 6.291275 12 6 0 1.145689 -6.892782 4.845022 13 8 0 1.112579 -7.985749 4.310167 14 6 0 1.033728 -5.558398 4.339027 15 7 0 0.839894 -5.098900 3.047247 16 6 0 0.821184 -3.798373 3.154570 17 1 0 0.643278 -3.099385 2.350519 18 1 0 1.420468 -7.767234 6.693976 19 7 0 1.601512 -5.873257 8.406989 20 1 0 1.607925 -5.035250 8.966939 21 1 0 1.630908 -6.772146 8.857881 22 6 0 2.526903 -1.428179 4.961371 23 6 0 2.284644 0.069132 4.773058 24 8 0 2.011558 0.605087 6.056620 25 1 0 1.714238 1.522972 5.954385 26 1 0 3.138699 0.579316 4.301546 27 1 0 3.096884 -1.848878 4.126831 28 1 0 3.057738 -1.631023 5.893500 29 1 0 0.685093 -2.008564 5.982771 30 1 0 0.374792 0.920348 4.117552 31 1 0 1.995151 -0.651847 2.050856 32 1 0 1.951203 1.123899 2.200954 33 8 0 0.440134 -1.767429 0.226639 34 1 0 0.010480 -2.290951 -0.471371 35 8 0 1.317489 0.532228 -0.566812 36 1 0 1.148149 0.674804 -1.513842 37 8 0 -1.253722 0.065709 -0.554036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.588201 0.000000 3 C 2.670402 1.441951 0.000000 4 C 3.883098 2.402441 1.526517 0.000000 5 O 4.136228 2.880454 2.446048 1.426072 0.000000 6 C 5.279561 4.144344 3.404423 2.352634 1.425499 7 N 5.460084 4.684252 4.142784 3.490024 2.348378 8 C 6.767209 6.053097 5.493892 4.770689 3.624347 9 N 7.864060 6.970680 6.295815 5.327575 4.274522 10 C 8.982038 8.190234 7.547392 6.636048 5.552932 11 N 9.162759 8.589361 8.051745 7.339694 6.187869 12 C 8.272890 7.920279 7.511316 7.041874 5.866210 13 O 8.912858 8.739987 8.413566 8.077836 6.905672 14 C 6.897880 6.493615 6.091459 5.657793 4.491874 15 N 5.768971 5.602362 5.368335 5.245480 4.151148 16 C 4.777363 4.402191 4.111460 3.947393 2.889807 17 H 3.713574 3.487405 3.383128 3.541368 2.681599 18 H 10.124142 9.589425 9.058073 8.350822 7.198220 19 N 10.167947 9.264541 8.555883 7.510672 6.508824 20 H 10.207038 9.172927 8.413640 7.248895 6.342059 21 H 11.053269 10.202938 9.517184 8.500322 7.472127 22 C 5.584567 4.425281 3.252701 2.389791 2.369081 23 C 5.176268 3.795696 2.553768 1.547694 2.381419 24 O 6.308440 4.806271 3.746808 2.459403 3.085324 25 H 6.309694 4.757831 3.821744 2.631531 3.499435 26 H 5.266607 4.007635 2.621149 2.208026 3.294387 27 H 5.309530 4.398988 3.184004 2.836507 2.863903 28 H 6.674915 5.493935 4.294381 3.339035 3.285705 29 H 6.171305 4.943998 4.281459 2.996175 2.074556 30 H 4.163326 2.576416 2.136168 1.098342 2.048269 31 H 2.791974 2.095363 1.094521 2.177288 2.715952 32 H 3.122839 2.055795 1.095222 2.166440 3.386534 33 O 1.629711 2.497351 3.070650 4.120649 3.966554 34 H 2.179435 3.324200 4.032879 5.044240 4.765884 35 O 1.629789 2.494123 2.970031 4.461196 5.087959 36 H 2.162310 3.318306 3.933903 5.410171 5.990362 37 O 1.473681 2.614258 3.956325 4.973373 5.093729 6 7 8 9 10 6 C 0.000000 7 N 1.454119 0.000000 8 C 2.506689 1.374050 0.000000 9 N 2.980991 2.419864 1.355728 0.000000 10 C 4.285619 3.537549 2.224983 1.321393 0.000000 11 N 5.027063 3.947091 2.586616 2.361421 1.363625 12 C 4.898026 3.559076 2.435475 2.961648 2.525023 13 O 6.025199 4.632724 3.617135 4.165999 3.579594 14 C 3.617388 2.205221 1.398005 2.493023 2.757171 15 N 3.657479 2.251746 2.288622 3.612065 4.105881 16 C 2.570669 1.394500 2.212509 3.527439 4.397316 17 H 2.875573 2.159674 3.237243 4.501591 5.448738 18 H 6.032183 4.959201 3.600794 3.274805 2.080500 19 N 5.207209 4.714887 3.494050 2.308191 1.363599 20 H 5.048923 4.842444 3.802960 2.467596 2.030641 21 H 6.182875 5.599461 4.312564 3.237730 2.089904 22 C 1.541778 2.519560 3.378456 3.672549 4.908591 23 C 2.392339 3.678053 4.726327 5.003301 6.287690 24 O 2.965921 4.391367 5.235758 5.174646 6.433339 25 H 3.707516 5.153991 6.083519 6.064319 7.334170 26 H 3.355722 4.491201 5.533635 5.853064 7.092860 27 H 2.177507 2.618847 3.477674 4.022525 5.144463 28 H 2.201813 3.052289 3.513550 3.421805 4.561482 29 H 1.094273 2.050507 2.627276 2.634264 3.933854 30 H 3.122193 4.335090 5.573763 6.022664 7.338975 31 H 3.336016 3.766212 5.061742 5.976867 7.153746 32 H 4.257657 5.114371 6.433773 7.150911 8.414113 33 O 4.791417 4.561676 5.740561 6.966825 7.958424 34 H 5.553733 5.145603 6.215195 7.499535 8.397916 35 O 6.089012 6.370737 7.675158 8.735811 9.866788 36 H 7.010707 7.215510 8.497554 9.603327 10.703734 37 O 6.344563 6.476100 7.739666 8.846617 9.931455 11 12 13 14 15 11 N 0.000000 12 C 1.459659 0.000000 13 O 2.299329 1.217268 0.000000 14 C 2.354923 1.431485 2.428803 0.000000 15 N 3.715099 2.558030 3.162787 1.384704 0.000000 16 C 4.399626 3.540946 4.353669 2.132089 1.305082 17 H 5.477514 4.567802 5.285548 3.186433 2.126534 18 H 1.014234 2.063686 2.413522 3.251816 4.555842 19 N 2.341323 3.732936 4.635259 4.119445 5.468685 20 H 3.238992 4.544699 5.535010 4.692649 5.969646 21 H 2.584398 4.043888 4.735314 4.716975 6.098272 22 C 5.698879 5.637657 6.739888 4.435717 4.470353 23 C 7.137518 7.054832 8.152859 5.781199 5.636868 24 O 7.479580 7.644328 8.812532 6.472621 6.554738 25 H 8.378518 8.507576 9.668568 7.295085 7.284580 26 H 7.890405 7.752400 8.801453 6.488747 6.252992 27 H 5.718326 5.455633 6.452307 4.249962 4.101481 28 H 5.500779 5.695731 6.831774 4.683725 5.004614 29 H 4.885044 5.036091 6.221502 3.927437 4.265142 30 H 8.116357 7.884700 8.938679 6.515934 6.131330 31 H 7.530715 6.890444 7.724606 5.498573 4.701456 32 H 8.974211 8.479807 9.388171 7.075748 6.377652 33 O 7.957101 6.935165 7.469598 5.624548 4.383416 34 H 8.257484 7.122470 7.517211 5.904504 4.577464 35 O 10.069095 9.189572 9.817477 7.825823 6.708138 36 H 10.836544 9.884509 10.436739 8.551139 7.364388 37 O 10.062625 9.128396 9.699785 7.797761 6.635183 16 17 18 19 20 16 C 0.000000 17 H 1.080153 0.000000 18 H 5.351485 6.423274 0.000000 19 N 5.701049 6.730037 2.560144 0.000000 20 H 5.994369 6.960971 3.558825 1.007889 0.000000 21 H 6.482803 7.537263 2.391019 1.006066 1.740468 22 C 3.433923 3.627329 6.664062 5.699767 5.468094 23 C 4.440587 4.313036 8.114515 6.998865 6.640881 24 O 5.406417 5.415763 8.417325 6.903717 6.359738 25 H 6.078915 5.958270 9.324227 7.793085 7.217829 26 H 5.084348 4.854531 8.851041 7.800853 7.458721 27 H 3.150339 3.277077 6.665398 6.062303 5.983027 28 H 4.147447 4.531933 6.401133 5.141476 4.810067 29 H 3.349725 3.792742 5.848834 4.653225 4.349448 30 H 4.836623 4.399175 9.121703 8.127556 7.778580 31 H 3.535111 2.812082 8.515723 8.235199 8.197339 32 H 5.139561 4.423706 9.976030 9.359346 9.155955 33 O 3.583673 2.515203 8.876100 9.226308 9.404001 34 H 4.009615 3.002843 9.127975 9.705131 9.958147 35 O 5.731414 4.706803 11.027724 11.029053 11.044164 36 H 6.473815 5.425190 11.777539 11.895609 11.944156 37 O 5.743703 4.696049 11.001816 11.123113 11.173977 21 22 23 24 25 21 H 0.000000 22 C 6.674097 0.000000 23 C 7.994763 1.528428 0.000000 24 O 7.900349 2.366289 1.417518 0.000000 25 H 8.788982 3.218041 1.958200 0.970239 0.000000 26 H 8.779386 2.199932 1.100918 2.086001 2.377278 27 H 6.983587 1.094680 2.180849 3.305142 4.076890 28 H 6.103650 1.091694 2.177978 2.474124 3.428758 29 H 5.643805 2.184575 2.887697 2.931917 3.678545 30 H 9.122664 3.295328 2.191299 2.557025 2.351855 31 H 9.161131 3.058848 2.830901 4.198369 4.477308 32 H 10.332705 3.803214 2.799899 3.890883 3.782017 33 O 10.048058 5.185305 5.238808 6.487441 6.727344 34 H 10.475774 6.049086 6.184323 7.416604 7.664146 35 O 11.927990 5.988880 5.446472 6.660097 6.607949 36 H 12.777432 6.946358 6.417443 7.619858 7.537523 37 O 11.985889 6.851609 6.395153 7.392818 7.300133 26 27 28 29 30 26 H 0.000000 27 H 2.434830 0.000000 28 H 2.725155 1.780481 0.000000 29 H 3.942566 3.047417 2.404153 0.000000 30 H 2.790939 3.883102 4.106298 3.486238 0.000000 31 H 2.808749 2.637493 4.105336 4.360836 3.060816 32 H 2.473703 3.722766 4.738028 5.071243 2.489951 33 O 5.421655 4.719794 6.243699 5.766386 4.729442 34 H 6.387873 5.555608 7.087515 6.495444 5.612787 35 O 5.198070 5.555735 7.031625 7.053551 4.794015 36 H 6.147369 6.479485 7.989498 7.975844 5.689550 37 O 6.567635 6.671127 7.939667 7.126812 5.020578 31 32 33 34 35 31 H 0.000000 32 H 1.782620 0.000000 33 O 2.643931 3.813270 0.000000 34 H 3.603778 4.750677 0.972571 0.000000 35 O 2.951855 2.900378 2.586067 3.112511 0.000000 36 H 3.896728 3.827047 3.081405 3.343163 0.972559 37 O 4.225580 4.356751 2.615148 2.675610 2.613223 36 37 36 H 0.000000 37 O 2.657294 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.195404 -1.195196 -0.214598 2 8 0 3.544010 0.217341 -0.535233 3 6 0 2.856710 1.018694 0.446945 4 6 0 1.836806 1.888758 -0.283151 5 8 0 0.830983 1.104713 -0.921333 6 6 0 -0.445534 1.319445 -0.324306 7 7 0 -1.122394 0.042218 -0.166151 8 6 0 -2.485925 -0.123772 -0.130869 9 7 0 -3.392283 0.869341 -0.304765 10 6 0 -4.637615 0.434094 -0.228686 11 7 0 -4.958688 -0.868801 0.013904 12 6 0 -4.029008 -1.974190 0.224646 13 8 0 -4.491358 -3.079349 0.440508 14 6 0 -2.688045 -1.483023 0.126043 15 7 0 -1.476653 -2.143496 0.243131 16 6 0 -0.573270 -1.217191 0.072558 17 1 0 0.495564 -1.371694 0.051228 18 1 0 -5.924564 -1.172121 0.075146 19 7 0 -5.652300 1.330398 -0.391340 20 1 0 -5.393979 2.278541 -0.615251 21 1 0 -6.622729 1.065095 -0.398565 22 6 0 -0.173347 2.065655 0.997119 23 6 0 1.095319 2.853960 0.672849 24 8 0 0.684115 4.040668 0.015587 25 1 0 1.469445 4.494111 -0.329390 26 1 0 1.692271 3.081307 1.569500 27 1 0 -0.002859 1.349752 1.807514 28 1 0 -0.994029 2.729712 1.275156 29 1 0 -1.075282 1.920545 -0.987276 30 1 0 2.369826 2.449062 -1.063089 31 1 0 2.372944 0.382209 1.194498 32 1 0 3.606108 1.644665 0.943004 33 8 0 2.905359 -2.048034 0.299610 34 1 0 3.018784 -2.998038 0.124904 35 8 0 5.047845 -0.864694 1.134597 36 1 0 5.793751 -1.483865 1.212827 37 8 0 4.971967 -1.838588 -1.289183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4125933 0.1233564 0.0991951 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2202.0635974800 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.52D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000985 0.000720 -0.003057 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) = -1531.25140915 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0079 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 0.003315303 -0.003224080 -0.004465391 2 8 -0.001499637 -0.000193466 0.002440353 3 6 -0.001719401 -0.000063838 -0.000690508 4 6 0.002262294 0.002937052 0.000641656 5 8 -0.000804196 -0.003466385 -0.002126138 6 6 0.001372236 0.002021868 0.000972867 7 7 0.000493849 -0.000389842 -0.002464344 8 6 -0.000181382 0.000339901 -0.001334714 9 7 0.000068671 -0.004189594 0.002000486 10 6 -0.000448405 0.006945054 0.000918185 11 7 -0.000885763 -0.004648107 -0.007778110 12 6 0.001128892 -0.001198675 0.008354400 13 8 -0.000242197 -0.000028714 -0.001586263 14 6 -0.000469890 0.003541820 -0.002239218 15 7 0.000143407 -0.003258799 0.000571987 16 6 -0.000524439 0.003096582 0.002720088 17 1 0.000463125 0.000395682 -0.000537854 18 1 0.000230577 0.000920046 0.001319451 19 7 0.001337482 -0.000027631 -0.001570836 20 1 -0.000252772 -0.000663474 0.000591282 21 1 -0.000685992 0.000106473 0.000258853 22 6 -0.001622127 0.000429972 0.000585157 23 6 0.000283564 -0.002177802 -0.002990834 24 8 -0.000398736 0.001151775 0.002536765 25 1 0.000202106 -0.000067669 -0.000144292 26 1 -0.000001072 0.000087386 0.000536608 27 1 -0.000162670 0.000338813 -0.000413544 28 1 0.000327308 -0.000702308 -0.000211529 29 1 -0.000115777 0.000642552 0.000007215 30 1 -0.000314757 -0.000350445 0.000031955 31 1 -0.000569855 -0.000566261 0.000155058 32 1 0.001129914 -0.000163193 0.000660046 33 8 0.000894372 0.002820312 -0.000917540 34 1 -0.000621239 0.000766954 0.001692011 35 8 -0.001883519 -0.002273390 0.000336477 36 1 0.000207943 0.000863998 0.001307015 37 8 -0.000457214 0.000247435 0.000833201 ------------------------------------------------------------------- Cartesian Forces: Max 0.008354400 RMS 0.001987320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005229268 RMS 0.000982805 Search for a local minimum. Step number 7 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -5.69D-04 DEPred=-7.47D-04 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.1126D+00 6.7652D-01 Trust test= 7.62D-01 RLast= 2.26D-01 DXMaxT set to 6.77D-01 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00410 0.00526 0.00692 0.01092 Eigenvalues --- 0.01267 0.01366 0.01565 0.01624 0.01644 Eigenvalues --- 0.01989 0.02006 0.02079 0.02101 0.02173 Eigenvalues --- 0.02264 0.02297 0.02376 0.02393 0.02434 Eigenvalues --- 0.03146 0.03183 0.03188 0.03665 0.04627 Eigenvalues --- 0.04929 0.05138 0.05399 0.05613 0.05848 Eigenvalues --- 0.06124 0.06768 0.06937 0.07514 0.07884 Eigenvalues --- 0.08087 0.08980 0.11333 0.11927 0.13214 Eigenvalues --- 0.13570 0.14004 0.15426 0.15565 0.15977 Eigenvalues --- 0.15989 0.15992 0.16000 0.16032 0.16078 Eigenvalues --- 0.16460 0.17375 0.19759 0.20362 0.21185 Eigenvalues --- 0.21795 0.22537 0.23548 0.23648 0.24221 Eigenvalues --- 0.24915 0.24991 0.25015 0.25094 0.25291 Eigenvalues --- 0.27006 0.28179 0.29309 0.30166 0.31542 Eigenvalues --- 0.32757 0.34082 0.34123 0.34166 0.34292 Eigenvalues --- 0.34310 0.34343 0.34398 0.35972 0.38103 Eigenvalues --- 0.38758 0.39238 0.40217 0.42038 0.43096 Eigenvalues --- 0.44005 0.44137 0.45023 0.45287 0.45511 Eigenvalues --- 0.47053 0.47695 0.48066 0.48856 0.50069 Eigenvalues --- 0.50980 0.51222 0.51875 0.52664 0.52966 Eigenvalues --- 0.53828 0.60140 0.62953 0.79320 0.93350 RFO step: Lambda=-8.82988372D-04 EMin= 2.64196716D-03 Quartic linear search produced a step of -0.06449. Iteration 1 RMS(Cart)= 0.03266296 RMS(Int)= 0.00033954 Iteration 2 RMS(Cart)= 0.00052189 RMS(Int)= 0.00004290 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00004290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00126 0.00127 -0.00029 0.00635 0.00606 3.00732 R2 3.07971 -0.00335 0.00013 -0.00720 -0.00707 3.07263 R3 3.07986 -0.00264 0.00016 -0.00655 -0.00639 3.07346 R4 2.78485 0.00006 -0.00028 0.00329 0.00301 2.78787 R5 2.72489 -0.00066 -0.00003 -0.00188 -0.00191 2.72298 R6 2.88470 -0.00173 -0.00027 -0.00183 -0.00210 2.88260 R7 2.06835 0.00008 -0.00000 0.00015 0.00015 2.06849 R8 2.06967 0.00033 0.00001 0.00046 0.00047 2.07014 R9 2.69489 0.00049 -0.00013 0.00279 0.00265 2.69754 R10 2.92472 -0.00003 0.00008 -0.00178 -0.00170 2.92302 R11 2.07557 -0.00007 -0.00000 -0.00015 -0.00015 2.07541 R12 2.69380 -0.00166 -0.00025 -0.00012 -0.00036 2.69344 R13 2.74789 -0.00062 -0.00035 0.00341 0.00306 2.75095 R14 2.91354 -0.00161 0.00022 -0.00653 -0.00631 2.90723 R15 2.06788 0.00004 0.00004 -0.00013 -0.00010 2.06778 R16 2.59658 -0.00002 0.00003 -0.00088 -0.00084 2.59574 R17 2.63522 -0.00201 0.00017 -0.00550 -0.00533 2.62989 R18 2.56195 0.00090 0.00012 0.00010 0.00022 2.56217 R19 2.64185 -0.00067 0.00005 -0.00230 -0.00226 2.63959 R20 2.49707 -0.00348 -0.00010 -0.00368 -0.00378 2.49329 R21 2.57688 0.00323 -0.00025 0.00963 0.00938 2.58625 R22 2.57683 -0.00059 0.00003 -0.00066 -0.00063 2.57620 R23 2.75835 -0.00523 -0.00007 -0.00986 -0.00992 2.74844 R24 1.91662 -0.00030 -0.00001 -0.00046 -0.00048 1.91615 R25 2.30030 0.00073 -0.00002 0.00090 0.00088 2.30119 R26 2.70511 0.00237 0.00007 0.00394 0.00401 2.70912 R27 2.61671 -0.00138 0.00009 -0.00350 -0.00342 2.61329 R28 2.46625 0.00219 -0.00015 0.00473 0.00458 2.47083 R29 2.04119 0.00058 0.00006 0.00050 0.00056 2.04176 R30 1.90463 -0.00023 -0.00002 0.00005 0.00003 1.90467 R31 1.90119 0.00000 -0.00005 0.00074 0.00070 1.90189 R32 2.88831 -0.00070 0.00015 -0.00415 -0.00400 2.88431 R33 2.06864 0.00010 0.00002 0.00003 0.00005 2.06869 R34 2.06300 0.00011 -0.00003 0.00067 0.00064 2.06364 R35 2.67872 0.00261 -0.00008 0.00581 0.00573 2.68445 R36 2.08043 -0.00019 0.00002 -0.00083 -0.00082 2.07962 R37 1.83349 -0.00011 -0.00000 -0.00007 -0.00007 1.83342 R38 1.83789 -0.00135 -0.00004 -0.00125 -0.00129 1.83660 R39 1.83787 -0.00118 -0.00003 -0.00117 -0.00119 1.83668 A1 1.77671 -0.00093 -0.00078 0.00468 0.00390 1.78061 A2 1.77347 0.00006 -0.00005 0.00050 0.00045 1.77392 A3 2.04566 -0.00111 0.00019 -0.00833 -0.00815 2.03751 A4 1.83273 -0.00031 0.00046 -0.00625 -0.00578 1.82695 A5 2.00284 0.00110 0.00011 0.00388 0.00400 2.00684 A6 2.00046 0.00097 0.00002 0.00508 0.00510 2.00555 A7 2.15586 -0.00290 -0.00018 -0.00825 -0.00843 2.14743 A8 1.88540 -0.00053 -0.00049 0.00343 0.00295 1.88835 A9 1.93127 -0.00048 -0.00075 -0.00230 -0.00304 1.92823 A10 1.87549 0.00149 0.00073 0.00830 0.00904 1.88453 A11 1.94207 -0.00046 -0.00053 -0.00144 -0.00198 1.94009 A12 1.92626 -0.00010 0.00090 -0.00708 -0.00620 1.92005 A13 1.90228 0.00014 0.00017 -0.00061 -0.00046 1.90182 A14 1.95186 -0.00235 -0.00095 -0.00865 -0.00960 1.94225 A15 1.96072 0.00088 0.00004 0.00184 0.00189 1.96261 A16 1.88194 0.00060 0.00059 0.00140 0.00196 1.88391 A17 1.85604 0.00079 -0.00016 0.00209 0.00192 1.85795 A18 1.88071 0.00018 0.00021 -0.00172 -0.00151 1.87919 A19 1.93156 -0.00016 0.00026 0.00493 0.00518 1.93674 A20 1.94051 -0.00139 0.00024 -0.00597 -0.00574 1.93477 A21 1.90717 -0.00218 -0.00066 -0.00762 -0.00829 1.89888 A22 1.84812 0.00126 -0.00001 0.00224 0.00221 1.85032 A23 1.92234 0.00011 0.00035 -0.00288 -0.00253 1.91981 A24 1.99772 0.00001 0.00001 -0.00155 -0.00153 1.99619 A25 1.85512 0.00098 0.00047 0.00383 0.00429 1.85941 A26 1.93371 -0.00025 -0.00016 0.00552 0.00536 1.93906 A27 2.17829 0.00153 0.00004 0.00506 0.00508 2.18337 A28 2.25053 -0.00173 0.00004 -0.00602 -0.00602 2.24450 A29 1.85175 0.00021 -0.00009 0.00192 0.00181 1.85355 A30 2.17929 0.00103 -0.00010 0.00461 0.00451 2.18381 A31 1.83967 -0.00013 0.00006 -0.00187 -0.00181 1.83785 A32 2.26418 -0.00090 0.00004 -0.00275 -0.00270 2.26148 A33 1.96209 0.00029 -0.00006 0.00160 0.00154 1.96363 A34 2.14941 0.00077 0.00001 0.00133 0.00133 2.15074 A35 2.06908 0.00107 -0.00010 0.00555 0.00545 2.07453 A36 2.06468 -0.00183 0.00009 -0.00691 -0.00682 2.05785 A37 2.21340 -0.00046 0.00015 -0.00370 -0.00354 2.20986 A38 2.11849 -0.00130 0.00021 -0.00958 -0.00937 2.10912 A39 1.95126 0.00176 -0.00037 0.01324 0.01287 1.96413 A40 2.06148 0.00138 -0.00028 0.00900 0.00869 2.07018 A41 1.90377 0.00053 -0.00004 0.00252 0.00247 1.90624 A42 2.31793 -0.00191 0.00031 -0.01150 -0.01121 2.30672 A43 2.07339 -0.00021 -0.00011 0.00098 0.00088 2.07427 A44 1.93137 0.00064 -0.00006 0.00288 0.00280 1.93418 A45 2.27842 -0.00043 0.00017 -0.00386 -0.00368 2.27474 A46 1.82965 -0.00073 0.00004 -0.00245 -0.00241 1.82724 A47 1.97230 0.00001 0.00004 -0.00038 -0.00038 1.97192 A48 2.11233 0.00003 -0.00005 0.00130 0.00118 2.11351 A49 2.19692 -0.00002 -0.00003 0.00019 0.00010 2.19702 A50 2.04219 0.00089 -0.00023 0.00652 0.00597 2.04816 A51 2.14753 -0.00032 0.00023 -0.00510 -0.00518 2.14235 A52 2.08713 -0.00066 0.00017 -0.00665 -0.00680 2.08033 A53 1.78680 0.00018 0.00013 -0.00132 -0.00121 1.78559 A54 1.92354 -0.00022 -0.00027 0.00040 0.00013 1.92367 A55 1.96056 0.00004 0.00030 -0.00144 -0.00114 1.95943 A56 1.94452 -0.00052 -0.00022 -0.00294 -0.00315 1.94138 A57 1.94367 0.00052 0.00003 0.00632 0.00636 1.95003 A58 1.90323 -0.00001 0.00002 -0.00107 -0.00105 1.90218 A59 1.77937 -0.00081 -0.00023 -0.00018 -0.00041 1.77896 A60 1.95483 0.00017 0.00008 0.00065 0.00073 1.95556 A61 1.95206 0.00052 -0.00011 0.00324 0.00313 1.95519 A62 1.86436 0.00072 0.00008 0.00140 0.00147 1.86583 A63 1.96469 -0.00016 -0.00011 0.00071 0.00060 1.96530 A64 1.94127 -0.00044 0.00026 -0.00535 -0.00509 1.93618 A65 1.89791 -0.00031 0.00006 -0.00270 -0.00264 1.89527 A66 1.94139 -0.00059 -0.00007 -0.00071 -0.00078 1.94061 A67 1.91626 0.00078 -0.00006 0.00597 0.00591 1.92217 D1 1.03829 -0.00058 0.00017 -0.01382 -0.01364 1.02465 D2 -0.85084 -0.00000 -0.00008 -0.00867 -0.00875 -0.85959 D3 -3.04506 -0.00060 -0.00018 -0.01039 -0.01058 -3.05564 D4 2.65443 -0.00115 0.00397 -0.06212 -0.05814 2.59629 D5 -1.78571 -0.00149 0.00378 -0.06183 -0.05805 -1.84376 D6 0.42674 0.00027 0.00424 -0.05747 -0.05323 0.37351 D7 -2.68900 0.00045 -0.00379 0.05265 0.04887 -2.64013 D8 1.74875 0.00152 -0.00306 0.04926 0.04619 1.79494 D9 -0.46517 -0.00031 -0.00358 0.04563 0.04205 -0.42312 D10 -2.67110 0.00067 0.00080 0.00664 0.00745 -2.66366 D11 -0.54124 -0.00054 -0.00061 0.00565 0.00503 -0.53621 D12 1.53379 0.00026 -0.00040 0.00862 0.00820 1.54199 D13 1.11410 -0.00127 -0.00257 -0.01090 -0.01346 1.10064 D14 -3.08346 -0.00128 -0.00340 -0.01299 -0.01639 -3.09986 D15 -0.95047 -0.00051 -0.00264 -0.00465 -0.00730 -0.95776 D16 -1.00910 -0.00004 -0.00102 -0.00940 -0.01040 -1.01950 D17 1.07653 -0.00006 -0.00185 -0.01149 -0.01333 1.06319 D18 -3.07367 0.00072 -0.00109 -0.00315 -0.00423 -3.07790 D19 -3.12330 0.00016 -0.00148 -0.00285 -0.00434 -3.12764 D20 -1.03768 0.00015 -0.00231 -0.00494 -0.00727 -1.04495 D21 1.09531 0.00092 -0.00155 0.00339 0.00183 1.09714 D22 1.98640 0.00035 -0.00257 0.01177 0.00918 1.99558 D23 -0.15985 0.00017 -0.00195 0.01338 0.01141 -0.14845 D24 -2.23148 -0.00016 -0.00227 0.00740 0.00512 -2.22636 D25 -1.65979 0.00160 0.00242 0.00276 0.00518 -1.65462 D26 2.63611 0.00113 0.00242 0.00097 0.00340 2.63951 D27 0.44327 0.00118 0.00210 0.00505 0.00716 0.45043 D28 0.48088 -0.00025 0.00116 -0.00545 -0.00430 0.47658 D29 -1.50640 -0.00072 0.00116 -0.00724 -0.00608 -1.51248 D30 2.58394 -0.00067 0.00084 -0.00316 -0.00232 2.58162 D31 2.51879 0.00034 0.00145 -0.00374 -0.00230 2.51649 D32 0.53151 -0.00013 0.00146 -0.00553 -0.00407 0.52744 D33 -1.66133 -0.00008 0.00114 -0.00145 -0.00032 -1.66165 D34 -2.39036 0.00019 0.00225 -0.01093 -0.00866 -2.39903 D35 -0.23046 -0.00029 0.00188 -0.01582 -0.01392 -0.24439 D36 1.86111 0.00022 0.00187 -0.00947 -0.00760 1.85351 D37 -2.67663 0.00037 -0.00004 0.02653 0.02649 -2.65014 D38 0.55372 0.00019 0.00014 0.01023 0.01038 0.56410 D39 1.53773 0.00030 0.00042 0.03008 0.03049 1.56822 D40 -1.51511 0.00012 0.00060 0.01378 0.01438 -1.50072 D41 -0.60262 -0.00010 0.00028 0.02126 0.02153 -0.58110 D42 2.62773 -0.00028 0.00046 0.00496 0.00541 2.63314 D43 0.52454 0.00046 -0.00102 0.01207 0.01107 0.53561 D44 -1.54586 0.00106 -0.00071 0.01600 0.01530 -1.53055 D45 2.61126 0.00120 -0.00076 0.01808 0.01733 2.62859 D46 2.62647 -0.00139 -0.00185 0.00317 0.00133 2.62781 D47 0.55608 -0.00079 -0.00154 0.00710 0.00556 0.56164 D48 -1.56999 -0.00065 -0.00158 0.00918 0.00759 -1.56240 D49 -1.55957 -0.00030 -0.00134 0.01121 0.00987 -1.54970 D50 2.65322 0.00030 -0.00103 0.01514 0.01410 2.66732 D51 0.52715 0.00045 -0.00108 0.01721 0.01613 0.54328 D52 0.06026 -0.00004 -0.00026 -0.00365 -0.00397 0.05629 D53 -3.07184 -0.00007 -0.00034 -0.00316 -0.00356 -3.07540 D54 3.13004 0.00000 -0.00040 0.00914 0.00874 3.13878 D55 -0.00207 -0.00003 -0.00048 0.00963 0.00915 0.00709 D56 3.07270 0.00023 0.00054 -0.00024 0.00024 3.07294 D57 -0.12673 0.00049 -0.00015 0.01953 0.01934 -0.10739 D58 0.00693 -0.00000 0.00069 -0.01438 -0.01370 -0.00677 D59 3.09068 0.00025 -0.00000 0.00539 0.00540 3.09608 D60 3.13605 0.00004 -0.00001 0.00139 0.00139 3.13744 D61 -0.01743 0.00009 0.00010 0.00080 0.00089 -0.01654 D62 3.13997 0.00002 0.00020 -0.00358 -0.00338 3.13659 D63 -0.00298 0.00005 0.00017 -0.00277 -0.00258 -0.00555 D64 0.00850 -0.00003 0.00011 -0.00311 -0.00299 0.00551 D65 -3.13445 -0.00001 0.00009 -0.00229 -0.00219 -3.13664 D66 0.01257 -0.00007 -0.00005 -0.00054 -0.00060 0.01198 D67 -3.13691 -0.00012 0.00015 -0.00531 -0.00516 3.14112 D68 -0.00026 0.00002 -0.00020 0.00292 0.00273 0.00246 D69 3.13177 -0.00002 0.00007 -0.00220 -0.00208 3.12970 D70 -3.13398 0.00006 -0.00041 0.00762 0.00720 -3.12679 D71 -0.00195 0.00002 -0.00014 0.00250 0.00239 0.00045 D72 0.05931 0.00031 -0.00084 0.02017 0.01930 0.07861 D73 3.07941 -0.00052 0.00108 -0.03008 -0.02898 3.05043 D74 -3.08979 0.00027 -0.00064 0.01567 0.01501 -3.07478 D75 -0.06969 -0.00056 0.00128 -0.03458 -0.03327 -0.10295 D76 3.13164 -0.00000 -0.00035 0.00684 0.00658 3.13822 D77 -0.00883 0.00004 0.00037 -0.00467 -0.00430 -0.01313 D78 -0.00116 0.00005 -0.00059 0.01164 0.01114 0.00998 D79 3.14155 0.00009 0.00012 0.00014 0.00026 -3.14138 D80 0.00484 -0.00004 -0.00031 0.00439 0.00411 0.00894 D81 -3.13508 -0.00007 -0.00028 0.00338 0.00311 -3.13197 D82 -3.13541 0.00001 0.00056 -0.00946 -0.00881 3.13897 D83 0.00786 -0.00002 0.00059 -0.01046 -0.00980 -0.00194 D84 0.00704 -0.00005 0.00023 -0.00575 -0.00552 0.00152 D85 -3.13612 -0.00003 0.00021 -0.00481 -0.00459 -3.14071 D86 -0.00854 0.00003 -0.00057 0.01234 0.01177 0.00323 D87 -3.08896 -0.00024 0.00017 -0.00861 -0.00846 -3.09742 D88 -0.59560 0.00032 -0.00008 -0.00324 -0.00332 -0.59892 D89 1.45777 0.00043 -0.00007 -0.00204 -0.00210 1.45567 D90 -2.68982 0.00027 0.00024 -0.00732 -0.00708 -2.69690 D91 1.45992 -0.00007 -0.00042 -0.00485 -0.00526 1.45466 D92 -2.76989 0.00005 -0.00041 -0.00364 -0.00405 -2.77394 D93 -0.63430 -0.00011 -0.00010 -0.00892 -0.00902 -0.64332 D94 -2.69410 -0.00008 -0.00053 -0.00383 -0.00435 -2.69845 D95 -0.64073 0.00003 -0.00051 -0.00262 -0.00313 -0.64386 D96 1.49487 -0.00013 -0.00021 -0.00790 -0.00811 1.48676 D97 -1.05069 -0.00041 -0.00065 0.00061 -0.00004 -1.05073 D98 -2.98491 0.00007 -0.00046 -0.00026 -0.00071 -2.98563 D99 1.14806 0.00006 -0.00053 0.00123 0.00070 1.14876 Item Value Threshold Converged? Maximum Force 0.005229 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.157761 0.001800 NO RMS Displacement 0.032754 0.001200 NO Predicted change in Energy=-4.732359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.021066 -0.237476 0.134782 2 8 0 0.147136 0.260081 1.641142 3 6 0 1.380060 0.208006 2.385116 4 6 0 1.037592 0.089511 3.866853 5 8 0 0.340321 -1.125323 4.141954 6 6 0 1.121812 -1.982529 4.970185 7 7 0 1.013794 -3.345058 4.469161 8 6 0 1.133435 -4.479653 5.234124 9 7 0 1.308137 -4.499198 6.578523 10 6 0 1.387524 -5.725128 7.059759 11 7 0 1.315126 -6.844653 6.275889 12 6 0 1.147665 -6.883066 4.831663 13 8 0 1.105107 -7.966904 4.278162 14 6 0 1.049071 -5.542901 4.332202 15 7 0 0.874182 -5.079508 3.041048 16 6 0 0.855048 -3.777189 3.155832 17 1 0 0.696451 -3.072906 2.351962 18 1 0 1.390693 -7.770187 6.683115 19 7 0 1.564440 -5.895493 8.400718 20 1 0 1.557349 -5.068924 8.977440 21 1 0 1.556303 -6.800846 8.840244 22 6 0 2.549169 -1.409006 4.947416 23 6 0 2.296518 0.085224 4.765552 24 8 0 2.032880 0.619531 6.055116 25 1 0 1.730181 1.535779 5.954331 26 1 0 3.143951 0.602826 4.291195 27 1 0 3.109432 -1.822075 4.102515 28 1 0 3.093677 -1.617515 5.870763 29 1 0 0.717059 -1.991508 5.986755 30 1 0 0.371336 0.922707 4.127749 31 1 0 1.992722 -0.635880 2.052480 32 1 0 1.926260 1.139361 2.199919 33 8 0 0.477620 -1.793563 0.252775 34 1 0 0.020949 -2.344471 -0.404884 35 8 0 1.284437 0.510725 -0.564707 36 1 0 1.096296 0.677933 -1.503477 37 8 0 -1.277274 -0.017774 -0.530414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.591407 0.000000 3 C 2.666331 1.440940 0.000000 4 C 3.881830 2.403289 1.525409 0.000000 5 O 4.116749 2.865436 2.438299 1.427476 0.000000 6 C 5.257184 4.130596 3.398194 2.348997 1.425306 7 N 5.424889 4.663241 4.135415 3.487063 2.342617 8 C 6.725825 6.028879 5.491067 4.770312 3.615715 9 N 7.832025 6.955313 6.304570 5.336909 4.272770 10 C 8.940741 8.168396 7.553438 6.642826 5.546930 11 N 9.112769 8.562845 8.054957 7.345959 6.181801 12 C 8.215461 7.887017 7.504859 7.039873 5.854837 13 O 8.836673 8.692230 8.395736 8.067190 6.885541 14 C 6.842708 6.459867 6.080594 5.651614 4.478115 15 N 5.711346 5.567724 5.352006 5.237120 4.139153 16 C 4.727773 4.369780 4.092850 3.935765 2.875722 17 H 3.662198 3.451929 3.351537 3.523089 2.669079 18 H 10.074636 9.563113 9.062256 8.356487 7.191315 19 N 10.135130 9.251579 8.571707 7.526870 6.510765 20 H 10.192921 9.176506 8.446073 7.279951 6.357285 21 H 11.009989 10.181823 9.530150 8.513560 7.467537 22 C 5.561047 4.414415 3.247604 2.387056 2.368176 23 C 5.169705 3.796361 2.553713 1.546795 2.383486 24 O 6.311277 4.813357 3.750257 2.461710 3.093454 25 H 6.319229 4.768337 3.824247 2.632287 3.506834 26 H 5.266336 4.015116 2.626849 2.209142 3.296834 27 H 5.271799 4.378233 3.171974 2.828819 2.855695 28 H 6.651836 5.486088 4.291707 3.340221 3.288161 29 H 6.148710 4.927355 4.271913 2.987870 2.072559 30 H 4.172829 2.583129 2.136608 1.098261 2.048313 31 H 2.779158 2.092398 1.094598 2.174952 2.708484 32 H 3.128935 2.061710 1.095470 2.161154 3.378682 33 O 1.625968 2.500847 3.060646 4.113526 3.948558 34 H 2.175010 3.314489 4.018261 5.020515 4.718269 35 O 1.626406 2.494403 2.966857 4.458372 5.071555 36 H 2.162865 3.311213 3.927150 5.402789 5.974456 37 O 1.475276 2.611857 3.951292 4.970520 5.066981 6 7 8 9 10 6 C 0.000000 7 N 1.455739 0.000000 8 C 2.511060 1.373604 0.000000 9 N 2.992505 2.422412 1.355843 0.000000 10 C 4.294644 3.537740 2.224571 1.319392 0.000000 11 N 5.038102 3.949966 2.590658 2.364909 1.368586 12 C 4.902563 3.559050 2.436919 2.959746 2.522452 13 O 6.024277 4.626692 3.616018 4.166277 3.583657 14 C 3.617811 2.202389 1.396809 2.490459 2.754510 15 N 3.657071 2.251071 2.288366 3.610928 4.102485 16 C 2.565900 1.391679 2.211391 3.527236 4.395298 17 H 2.867917 2.158079 3.236781 4.502475 5.447496 18 H 6.041805 4.962400 3.604632 3.273702 2.079456 19 N 5.222620 4.718588 3.495381 2.309919 1.363267 20 H 5.076772 4.857133 3.813051 2.478204 2.033948 21 H 6.195346 5.598496 4.309392 3.236442 2.087051 22 C 1.538440 2.516824 3.393432 3.708094 4.943716 23 C 2.386926 3.674243 4.733965 5.027990 6.312674 24 O 2.962742 4.389960 5.242585 5.196209 6.456043 25 H 3.703667 5.151845 6.087711 6.081832 7.352561 26 H 3.351737 4.489435 5.546430 5.884958 7.126920 27 H 2.174679 2.616410 3.499688 4.067218 5.190768 28 H 2.198301 3.045456 3.526995 3.463116 4.604037 29 H 1.094221 2.055053 2.632620 2.643496 3.942180 30 H 3.116618 4.329333 5.566897 6.023366 7.336418 31 H 3.329408 3.760092 5.063183 5.989904 7.165163 32 H 4.250613 5.108039 6.434927 7.165723 8.427900 33 O 4.764939 4.524658 5.697280 6.930029 7.913290 34 H 5.498570 5.073779 6.131479 7.420759 8.307663 35 O 6.072710 6.346664 7.652001 8.725000 9.850329 36 H 6.999072 7.201643 8.485124 9.600327 10.696402 37 O 6.314465 6.427718 7.677875 8.792297 9.863354 11 12 13 14 15 11 N 0.000000 12 C 1.454409 0.000000 13 O 2.300971 1.217735 0.000000 14 C 2.354413 1.433606 2.425253 0.000000 15 N 3.711382 2.556153 3.149735 1.382894 0.000000 16 C 4.399518 3.541258 4.344636 2.130546 1.307508 17 H 5.477776 4.568352 5.275269 3.185367 2.129057 18 H 1.013981 2.067346 2.429826 3.256425 4.557542 19 N 2.340505 3.726548 4.636507 4.116157 5.465195 20 H 3.241954 4.543833 5.539497 4.696939 5.975582 21 H 2.576045 4.030195 4.730314 4.707670 6.087608 22 C 5.730092 5.651810 6.748277 4.440481 4.462333 23 C 7.160128 7.062670 8.154371 5.780978 5.627736 24 O 7.501863 7.653065 8.817323 6.473938 6.550285 25 H 8.396863 8.513323 9.669604 7.294033 7.278872 26 H 7.921399 7.766328 8.808935 6.493086 6.245290 27 H 5.759285 5.476661 6.465840 4.259387 4.090712 28 H 5.536275 5.709004 6.841457 4.685748 4.991878 29 H 4.898397 5.044502 6.226976 3.931942 4.270554 30 H 8.114007 7.875803 8.921111 6.504245 6.120487 31 H 7.539574 6.889508 7.712680 5.492400 4.687668 32 H 8.985070 8.478893 9.376430 7.068855 6.363074 33 O 7.905240 6.878824 7.396459 5.570081 4.327720 34 H 8.158386 7.020667 7.397166 5.807493 4.481393 35 O 10.044714 9.154653 9.765026 7.789833 6.664870 36 H 10.823849 9.864347 10.400030 8.529721 7.338268 37 O 9.982613 9.042369 9.590975 7.719063 6.557839 16 17 18 19 20 16 C 0.000000 17 H 1.080452 0.000000 18 H 5.354687 6.426921 0.000000 19 N 5.700814 6.731111 2.548496 0.000000 20 H 6.004408 6.972961 3.548031 1.007906 0.000000 21 H 6.476635 7.532244 2.370708 1.006436 1.737348 22 C 3.418788 3.596875 6.694725 5.746612 5.533516 23 C 4.425751 4.284789 8.136649 7.036999 6.697134 24 O 5.396692 5.397544 8.437663 6.940232 6.412848 25 H 6.068368 5.940171 9.340631 7.825348 7.265752 26 H 5.070765 4.823058 8.882711 7.849280 7.526417 27 H 3.130643 3.232876 6.707726 6.119990 6.059362 28 H 4.128741 4.499646 6.435484 5.200032 4.891213 29 H 3.349900 3.792304 5.859337 4.667587 4.372730 30 H 4.823652 4.384523 9.117861 8.134470 7.799087 31 H 3.518453 2.776527 8.526638 8.255125 8.233863 32 H 5.121888 4.390756 9.988290 9.384561 9.198569 33 O 3.536236 2.468033 8.826268 9.186728 9.381555 34 H 3.927735 2.930379 9.030743 9.619291 9.889953 35 O 5.693242 4.657800 11.005259 11.022563 11.057103 36 H 6.451006 5.393800 11.767654 11.896309 11.961962 37 O 5.680529 4.640852 10.920300 11.062912 11.133215 21 22 23 24 25 21 H 0.000000 22 C 6.723975 0.000000 23 C 8.035484 1.526312 0.000000 24 O 7.940154 2.368230 1.420551 0.000000 25 H 8.823720 3.218132 1.959093 0.970204 0.000000 26 H 8.833394 2.198149 1.100486 2.084749 2.373852 27 H 7.046023 1.094704 2.176749 3.306516 4.075137 28 H 6.168327 1.092032 2.180888 2.482670 3.436476 29 H 5.654773 2.185443 2.880772 2.924650 3.670043 30 H 9.124967 3.294191 2.194196 2.562692 2.357694 31 H 9.179925 3.047625 2.823658 4.195088 4.473195 32 H 10.357494 3.798806 2.798351 3.891547 3.780371 33 O 9.999053 5.145761 5.215686 6.473717 6.720206 34 H 10.377331 5.992838 6.149393 7.386797 7.643130 35 O 11.915792 5.972305 5.442152 6.662887 6.614173 36 H 12.772482 6.933987 6.410348 7.616622 7.533698 37 O 11.910015 6.825233 6.389824 7.398140 7.315068 26 27 28 29 30 26 H 0.000000 27 H 2.432476 0.000000 28 H 2.725340 1.780110 0.000000 29 H 3.936407 3.050002 2.408659 0.000000 30 H 2.795789 3.877065 4.111200 3.473914 0.000000 31 H 2.805632 2.618539 4.093287 4.352421 3.060201 32 H 2.478725 3.713472 4.736911 5.060103 2.486213 33 O 5.400077 4.663448 6.199720 5.742390 4.733375 34 H 6.363400 5.488923 7.025231 6.439116 5.598391 35 O 5.200583 5.527706 7.015557 7.035961 4.798190 36 H 6.146279 6.459869 7.977344 7.960736 5.682974 37 O 6.571171 6.630439 7.914508 7.095525 5.030000 31 32 33 34 35 31 H 0.000000 32 H 1.782593 0.000000 33 O 2.621965 3.806832 0.000000 34 H 3.584105 4.748926 0.971887 0.000000 35 O 2.943814 2.906936 2.574680 3.126354 0.000000 36 H 3.895447 3.823205 3.094426 3.390900 0.971928 37 O 4.212631 4.365353 2.616575 2.667332 2.615884 36 37 36 H 0.000000 37 O 2.657949 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.157090 -1.218670 -0.224196 2 8 0 3.528712 0.204979 -0.557279 3 6 0 2.868419 1.022397 0.428698 4 6 0 1.846458 1.899923 -0.287133 5 8 0 0.833676 1.111484 -0.911894 6 6 0 -0.434764 1.339963 -0.303325 7 7 0 -1.113650 0.062600 -0.140133 8 6 0 -2.476114 -0.111032 -0.121868 9 7 0 -3.390345 0.871462 -0.314733 10 6 0 -4.630878 0.426876 -0.249778 11 7 0 -4.946659 -0.881100 0.000241 12 6 0 -4.011163 -1.970224 0.232538 13 8 0 -4.454403 -3.084226 0.445643 14 6 0 -2.671187 -1.468546 0.143046 15 7 0 -1.459930 -2.121931 0.278477 16 6 0 -0.559242 -1.190450 0.103318 17 1 0 0.511181 -1.337278 0.099809 18 1 0 -5.913679 -1.181609 0.052430 19 7 0 -5.655870 1.308453 -0.425015 20 1 0 -5.414813 2.256700 -0.667075 21 1 0 -6.619858 1.021842 -0.463680 22 6 0 -0.146166 2.078540 1.015013 23 6 0 1.117721 2.864846 0.677460 24 8 0 0.701195 4.056413 0.025817 25 1 0 1.485233 4.507022 -0.325653 26 1 0 1.723350 3.094352 1.567184 27 1 0 0.037499 1.359058 1.819370 28 1 0 -0.966091 2.737564 1.308175 29 1 0 -1.063365 1.944557 -0.964118 30 1 0 2.371002 2.455051 -1.076350 31 1 0 2.388699 0.395412 1.186922 32 1 0 3.626765 1.648086 0.911896 33 8 0 2.866621 -2.036718 0.331916 34 1 0 2.935118 -2.983798 0.124766 35 8 0 5.037401 -0.886492 1.102419 36 1 0 5.797806 -1.489188 1.158864 37 8 0 4.898233 -1.887676 -1.310279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4098842 0.1244798 0.0998177 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2204.8311870003 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.49D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000996 -0.000645 0.001079 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) = -1531.25209218 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000156729 -0.000668368 -0.003256832 2 8 -0.000919000 -0.000197957 0.001511601 3 6 -0.000543465 0.000181434 -0.000359805 4 6 0.000346149 0.001920084 -0.000386295 5 8 0.000364719 -0.002018913 -0.000991133 6 6 -0.000933072 -0.000397727 -0.000275047 7 7 -0.000492441 0.001283691 -0.000107636 8 6 0.000404058 -0.000226541 -0.001780169 9 7 0.000046309 -0.003230300 0.002504248 10 6 -0.000439333 0.004291038 -0.000970133 11 7 -0.000152992 -0.001687359 -0.004730487 12 6 -0.000930951 -0.000915846 0.005745071 13 8 0.000610486 -0.000260818 -0.000426683 14 6 0.000282607 0.001736313 -0.001233741 15 7 -0.001009969 -0.000813293 0.000298832 16 6 0.001273117 0.000946569 0.000873375 17 1 0.000196052 0.000031826 -0.000212975 18 1 0.000110851 0.000393548 0.000401543 19 7 0.001892120 -0.000534818 -0.000349226 20 1 -0.000487977 -0.000295032 0.000063283 21 1 -0.000890606 0.000280237 0.000170623 22 6 -0.000718425 -0.000110177 0.000973545 23 6 0.000306149 -0.000338568 -0.001013077 24 8 -0.000397026 0.000344723 0.001066420 25 1 0.000152096 -0.000009315 -0.000051935 26 1 -0.000044675 0.000040685 0.000014254 27 1 -0.000209953 0.000132482 -0.000347225 28 1 0.000346012 -0.000156791 -0.000328192 29 1 0.000402795 0.000099740 0.000206072 30 1 0.000061188 -0.000053624 0.000231741 31 1 -0.000246113 -0.000404736 0.000411613 32 1 0.000623383 -0.000024866 -0.000368829 33 8 0.001073802 0.001284124 -0.000609521 34 1 -0.000778893 0.000340371 0.001187004 35 8 -0.000606245 -0.001162087 -0.000004844 36 1 -0.000084085 0.000548284 0.000863649 37 8 0.001550055 -0.000348015 0.001280914 ------------------------------------------------------------------- Cartesian Forces: Max 0.005745071 RMS 0.001202106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004117204 RMS 0.000597755 Search for a local minimum. Step number 8 out of a maximum of 215 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 7 8 DE= -6.83D-04 DEPred=-4.73D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.1378D+00 5.0452D-01 Trust test= 1.44D+00 RLast= 1.68D-01 DXMaxT set to 6.77D-01 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00308 0.00489 0.00669 0.01051 Eigenvalues --- 0.01258 0.01352 0.01568 0.01624 0.01714 Eigenvalues --- 0.01971 0.01995 0.02012 0.02086 0.02105 Eigenvalues --- 0.02243 0.02267 0.02389 0.02408 0.02857 Eigenvalues --- 0.03022 0.03145 0.03200 0.03659 0.04606 Eigenvalues --- 0.04924 0.05175 0.05409 0.05611 0.05900 Eigenvalues --- 0.06142 0.06768 0.06952 0.07615 0.07864 Eigenvalues --- 0.08219 0.09002 0.11361 0.11937 0.13110 Eigenvalues --- 0.13286 0.14284 0.15121 0.15676 0.15982 Eigenvalues --- 0.15994 0.16000 0.16029 0.16045 0.16097 Eigenvalues --- 0.16462 0.17273 0.19534 0.20666 0.20826 Eigenvalues --- 0.21750 0.22780 0.23227 0.23687 0.23925 Eigenvalues --- 0.24944 0.25005 0.25069 0.25187 0.25457 Eigenvalues --- 0.27114 0.27655 0.29401 0.30300 0.31190 Eigenvalues --- 0.32962 0.34082 0.34124 0.34167 0.34292 Eigenvalues --- 0.34310 0.34353 0.34398 0.35919 0.37901 Eigenvalues --- 0.38655 0.39285 0.39888 0.41618 0.42089 Eigenvalues --- 0.43845 0.44485 0.45016 0.45293 0.45505 Eigenvalues --- 0.47228 0.48038 0.48307 0.48460 0.50094 Eigenvalues --- 0.51028 0.51223 0.52030 0.52402 0.52929 Eigenvalues --- 0.53823 0.60118 0.62158 0.82440 0.93344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.20602592D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.05959681 RMS(Int)= 0.00300797 Iteration 2 RMS(Cart)= 0.00356513 RMS(Int)= 0.00066238 Iteration 3 RMS(Cart)= 0.00003174 RMS(Int)= 0.00066195 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00732 0.00043 0.01212 -0.00054 0.01157 3.01890 R2 3.07263 -0.00143 -0.01415 0.00200 -0.01215 3.06049 R3 3.07346 -0.00119 -0.01279 0.00095 -0.01184 3.06163 R4 2.78787 -0.00199 0.00603 -0.00186 0.00416 2.79203 R5 2.72298 -0.00058 -0.00382 -0.00035 -0.00416 2.71882 R6 2.88260 -0.00069 -0.00419 0.00333 -0.00086 2.88174 R7 2.06849 0.00005 0.00029 0.00001 0.00030 2.06879 R8 2.07014 0.00035 0.00094 0.00080 0.00174 2.07188 R9 2.69754 0.00090 0.00531 0.00192 0.00719 2.70473 R10 2.92302 -0.00004 -0.00340 0.00010 -0.00330 2.91972 R11 2.07541 -0.00002 -0.00030 0.00039 0.00009 2.07550 R12 2.69344 -0.00063 -0.00073 0.00361 0.00286 2.69630 R13 2.75095 -0.00105 0.00612 -0.00115 0.00497 2.75592 R14 2.90723 -0.00030 -0.01261 0.00215 -0.01045 2.89678 R15 2.06778 0.00004 -0.00020 -0.00009 -0.00029 2.06749 R16 2.59574 0.00041 -0.00169 0.00143 -0.00026 2.59547 R17 2.62989 -0.00061 -0.01066 0.00170 -0.00897 2.62092 R18 2.56217 0.00124 0.00044 0.00046 0.00087 2.56304 R19 2.63959 -0.00039 -0.00452 0.00071 -0.00382 2.63577 R20 2.49329 -0.00300 -0.00756 -0.00016 -0.00775 2.48554 R21 2.58625 0.00094 0.01875 -0.00513 0.01363 2.59988 R22 2.57620 0.00002 -0.00126 0.00112 -0.00014 2.57606 R23 2.74844 -0.00412 -0.01984 0.00038 -0.01943 2.72900 R24 1.91615 -0.00019 -0.00096 0.00032 -0.00063 1.91552 R25 2.30119 0.00040 0.00176 -0.00045 0.00131 2.30250 R26 2.70912 0.00175 0.00802 -0.00060 0.00744 2.71656 R27 2.61329 -0.00046 -0.00684 0.00111 -0.00572 2.60757 R28 2.47083 0.00071 0.00917 -0.00165 0.00752 2.47835 R29 2.04176 0.00015 0.00113 -0.00101 0.00012 2.04188 R30 1.90467 -0.00020 0.00006 0.00010 0.00016 1.90483 R31 1.90189 -0.00017 0.00140 -0.00017 0.00123 1.90311 R32 2.88431 0.00031 -0.00799 0.00325 -0.00471 2.87961 R33 2.06869 0.00011 0.00009 0.00013 0.00023 2.06892 R34 2.06364 -0.00008 0.00128 -0.00054 0.00074 2.06438 R35 2.68445 0.00109 0.01146 -0.00238 0.00909 2.69354 R36 2.07962 -0.00002 -0.00163 0.00043 -0.00120 2.07841 R37 1.83342 -0.00005 -0.00013 0.00009 -0.00004 1.83338 R38 1.83660 -0.00063 -0.00259 0.00128 -0.00131 1.83529 R39 1.83668 -0.00072 -0.00238 0.00056 -0.00183 1.83485 A1 1.78061 -0.00087 0.00781 0.00296 0.01080 1.79141 A2 1.77392 0.00027 0.00090 0.00450 0.00545 1.77937 A3 2.03751 -0.00057 -0.01629 0.00042 -0.01587 2.02164 A4 1.82695 0.00003 -0.01156 -0.00302 -0.01456 1.81238 A5 2.00684 0.00055 0.00799 -0.00343 0.00461 2.01145 A6 2.00555 0.00047 0.01020 -0.00065 0.00957 2.01513 A7 2.14743 -0.00151 -0.01687 0.00242 -0.01445 2.13298 A8 1.88835 -0.00093 0.00589 -0.00216 0.00375 1.89209 A9 1.92823 0.00021 -0.00607 0.00992 0.00386 1.93209 A10 1.88453 0.00056 0.01807 -0.01172 0.00638 1.89091 A11 1.94009 -0.00051 -0.00395 -0.00103 -0.00502 1.93507 A12 1.92005 0.00080 -0.01241 0.00639 -0.00607 1.91398 A13 1.90182 -0.00009 -0.00092 -0.00164 -0.00264 1.89918 A14 1.94225 -0.00104 -0.01920 0.01023 -0.00895 1.93330 A15 1.96261 0.00053 0.00377 -0.00187 0.00202 1.96462 A16 1.88391 0.00032 0.00393 -0.00267 0.00114 1.88505 A17 1.85795 0.00008 0.00384 -0.00197 0.00167 1.85963 A18 1.87919 0.00027 -0.00303 0.00245 -0.00052 1.87867 A19 1.93674 -0.00018 0.01036 -0.00589 0.00443 1.94116 A20 1.93477 -0.00009 -0.01148 0.00446 -0.00753 1.92724 A21 1.89888 -0.00067 -0.01658 0.01349 -0.00305 1.89583 A22 1.85032 0.00006 0.00442 -0.00652 -0.00239 1.84793 A23 1.91981 0.00035 -0.00507 0.00450 -0.00046 1.91935 A24 1.99619 0.00030 -0.00307 0.00266 -0.00031 1.99587 A25 1.85941 0.00023 0.00858 -0.00815 0.00035 1.85975 A26 1.93906 -0.00027 0.01071 -0.00505 0.00567 1.94473 A27 2.18337 0.00098 0.01016 -0.00094 0.00920 2.19257 A28 2.24450 -0.00066 -0.01205 0.00169 -0.01040 2.23411 A29 1.85355 -0.00032 0.00361 -0.00202 0.00147 1.85502 A30 2.18381 0.00049 0.00902 -0.00207 0.00698 2.19078 A31 1.83785 0.00025 -0.00363 0.00231 -0.00137 1.83649 A32 2.26148 -0.00074 -0.00540 -0.00013 -0.00556 2.25592 A33 1.96363 0.00000 0.00308 -0.00088 0.00211 1.96574 A34 2.15074 0.00075 0.00267 0.00092 0.00356 2.15430 A35 2.07453 0.00034 0.01090 -0.00231 0.00860 2.08312 A36 2.05785 -0.00108 -0.01365 0.00142 -0.01222 2.04563 A37 2.20986 0.00015 -0.00709 0.00144 -0.00563 2.20423 A38 2.10912 -0.00059 -0.01874 0.00346 -0.01531 2.09381 A39 1.96413 0.00044 0.02574 -0.00489 0.02082 1.98496 A40 2.07018 0.00007 0.01739 -0.00422 0.01296 2.08314 A41 1.90624 0.00029 0.00493 -0.00081 0.00401 1.91024 A42 2.30672 -0.00035 -0.02242 0.00555 -0.01707 2.28965 A43 2.07427 -0.00045 0.00176 -0.00013 0.00167 2.07594 A44 1.93418 0.00006 0.00561 -0.00248 0.00308 1.93725 A45 2.27474 0.00039 -0.00737 0.00262 -0.00475 2.26999 A46 1.82724 -0.00016 -0.00481 0.00183 -0.00303 1.82421 A47 1.97192 0.00018 -0.00076 0.00069 -0.00025 1.97168 A48 2.11351 0.00001 0.00236 -0.00055 0.00172 2.11523 A49 2.19702 -0.00021 0.00020 -0.00173 -0.00163 2.19539 A50 2.04816 0.00005 0.01195 -0.00779 -0.00110 2.04706 A51 2.14235 0.00002 -0.01036 -0.00288 -0.01847 2.12387 A52 2.08033 -0.00023 -0.01359 -0.00200 -0.02116 2.05917 A53 1.78559 0.00037 -0.00242 0.00037 -0.00233 1.78326 A54 1.92367 -0.00024 0.00026 0.00030 0.00057 1.92424 A55 1.95943 0.00009 -0.00227 0.00169 -0.00046 1.95897 A56 1.94138 -0.00034 -0.00629 0.00195 -0.00421 1.93716 A57 1.95003 0.00008 0.01272 -0.00446 0.00829 1.95832 A58 1.90218 0.00005 -0.00210 0.00022 -0.00191 1.90026 A59 1.77896 -0.00038 -0.00082 0.00162 0.00071 1.77967 A60 1.95556 0.00015 0.00146 -0.00120 0.00023 1.95580 A61 1.95519 0.00005 0.00627 -0.00250 0.00383 1.95902 A62 1.86583 0.00022 0.00294 -0.00122 0.00169 1.86753 A63 1.96530 0.00002 0.00120 0.00087 0.00214 1.96743 A64 1.93618 -0.00007 -0.01018 0.00236 -0.00783 1.92834 A65 1.89527 -0.00012 -0.00529 0.00100 -0.00429 1.89098 A66 1.94061 -0.00045 -0.00157 -0.00520 -0.00677 1.93384 A67 1.92217 0.00013 0.01182 -0.00794 0.00388 1.92605 D1 1.02465 -0.00035 -0.02728 -0.00404 -0.03127 0.99338 D2 -0.85959 -0.00021 -0.01750 -0.00299 -0.02051 -0.88010 D3 -3.05564 -0.00068 -0.02117 -0.00588 -0.02707 -3.08271 D4 2.59629 -0.00108 -0.11628 -0.08747 -0.20369 2.39260 D5 -1.84376 -0.00107 -0.11609 -0.08254 -0.19867 -2.04243 D6 0.37351 -0.00006 -0.10646 -0.08807 -0.19455 0.17896 D7 -2.64013 0.00021 0.09773 0.06555 0.16326 -2.47687 D8 1.79494 0.00105 0.09239 0.06176 0.15415 1.94910 D9 -0.42312 -0.00001 0.08410 0.06900 0.15312 -0.27000 D10 -2.66366 0.00050 0.01489 0.02474 0.03966 -2.62400 D11 -0.53621 -0.00060 0.01006 0.02822 0.03827 -0.49794 D12 1.54199 -0.00025 0.01641 0.02484 0.04123 1.58322 D13 1.10064 -0.00042 -0.02693 0.01732 -0.00953 1.09111 D14 -3.09986 -0.00068 -0.03279 0.02062 -0.01222 -3.11207 D15 -0.95776 -0.00035 -0.01459 0.01011 -0.00449 -0.96225 D16 -1.01950 0.00024 -0.02080 0.00708 -0.01362 -1.03312 D17 1.06319 -0.00001 -0.02667 0.01038 -0.01632 1.04688 D18 -3.07790 0.00032 -0.00847 -0.00013 -0.00859 -3.08649 D19 -3.12764 0.00016 -0.00868 0.00555 -0.00309 -3.13073 D20 -1.04495 -0.00010 -0.01454 0.00885 -0.00578 -1.05073 D21 1.09714 0.00024 0.00366 -0.00166 0.00195 1.09909 D22 1.99558 0.00015 0.01837 0.02063 0.03890 2.03448 D23 -0.14845 0.00007 0.02281 0.01806 0.04071 -0.10773 D24 -2.22636 0.00010 0.01024 0.02472 0.03492 -2.19144 D25 -1.65462 0.00070 0.01035 -0.02021 -0.00993 -1.66455 D26 2.63951 0.00059 0.00680 -0.01918 -0.01237 2.62715 D27 0.45043 0.00053 0.01431 -0.01943 -0.00511 0.44532 D28 0.47658 -0.00022 -0.00860 -0.00998 -0.01870 0.45788 D29 -1.51248 -0.00033 -0.01216 -0.00895 -0.02113 -1.53361 D30 2.58162 -0.00039 -0.00464 -0.00920 -0.01387 2.56775 D31 2.51649 0.00005 -0.00460 -0.01129 -0.01600 2.50049 D32 0.52744 -0.00005 -0.00815 -0.01026 -0.01844 0.50900 D33 -1.66165 -0.00012 -0.00063 -0.01051 -0.01117 -1.67282 D34 -2.39903 -0.00008 -0.01733 -0.02537 -0.04263 -2.44165 D35 -0.24439 -0.00006 -0.02785 -0.01841 -0.04615 -0.29053 D36 1.85351 -0.00016 -0.01521 -0.02584 -0.04104 1.81247 D37 -2.65014 -0.00010 0.05298 -0.00975 0.04313 -2.60701 D38 0.56410 -0.00003 0.02075 0.01652 0.03719 0.60129 D39 1.56822 0.00011 0.06099 -0.01259 0.04847 1.61669 D40 -1.50072 0.00017 0.02876 0.01369 0.04254 -1.45819 D41 -0.58110 0.00009 0.04305 -0.00187 0.04118 -0.53991 D42 2.63314 0.00016 0.01083 0.02440 0.03525 2.66839 D43 0.53561 0.00010 0.02215 0.01083 0.03306 0.56867 D44 -1.53055 0.00040 0.03061 0.00824 0.03891 -1.49164 D45 2.62859 0.00045 0.03467 0.00659 0.04127 2.66987 D46 2.62781 -0.00052 0.00266 0.02473 0.02743 2.65524 D47 0.56164 -0.00022 0.01112 0.02215 0.03329 0.59493 D48 -1.56240 -0.00017 0.01518 0.02049 0.03565 -1.52675 D49 -1.54970 -0.00021 0.01975 0.01213 0.03196 -1.51773 D50 2.66732 0.00009 0.02821 0.00954 0.03782 2.70514 D51 0.54328 0.00014 0.03227 0.00789 0.04018 0.58346 D52 0.05629 -0.00020 -0.00794 -0.00388 -0.01191 0.04438 D53 -3.07540 -0.00035 -0.00711 -0.01441 -0.02168 -3.09708 D54 3.13878 -0.00028 0.01748 -0.02513 -0.00755 3.13123 D55 0.00709 -0.00042 0.01831 -0.03566 -0.01732 -0.01024 D56 3.07294 0.00059 0.00048 0.02775 0.02810 3.10104 D57 -0.10739 0.00017 0.03869 -0.01439 0.02421 -0.08318 D58 -0.00677 0.00060 -0.02741 0.05012 0.02270 0.01593 D59 3.09608 0.00018 0.01080 0.00798 0.01881 3.11489 D60 3.13744 0.00003 0.00278 0.00025 0.00293 3.14038 D61 -0.01654 0.00022 0.00178 0.01343 0.01516 -0.00138 D62 3.13659 0.00020 -0.00676 0.01643 0.00964 -3.13695 D63 -0.00555 0.00015 -0.00515 0.01299 0.00780 0.00224 D64 0.00551 0.00003 -0.00599 0.00528 -0.00073 0.00478 D65 -3.13664 -0.00001 -0.00438 0.00183 -0.00257 -3.13921 D66 0.01198 -0.00020 -0.00119 -0.01245 -0.01364 -0.00166 D67 3.14112 -0.00016 -0.01032 -0.00890 -0.01929 3.12182 D68 0.00246 -0.00004 0.00545 -0.00660 -0.00119 0.00127 D69 3.12970 -0.00002 -0.00415 -0.00524 -0.00933 3.12037 D70 -3.12679 -0.00008 0.01439 -0.01010 0.00421 -3.12258 D71 0.00045 -0.00007 0.00479 -0.00873 -0.00392 -0.00348 D72 0.07861 0.00040 0.03860 0.03154 0.06931 0.14791 D73 3.05043 -0.00074 -0.05796 -0.05510 -0.11224 2.93819 D74 -3.07478 0.00044 0.03002 0.03490 0.06411 -3.01067 D75 -0.10295 -0.00070 -0.06653 -0.05174 -0.11744 -0.22040 D76 3.13822 -0.00023 0.01316 -0.02435 -0.01137 3.12686 D77 -0.01313 0.00027 -0.00861 0.02368 0.01507 0.00193 D78 0.00998 -0.00023 0.02229 -0.02568 -0.00343 0.00655 D79 -3.14138 0.00026 0.00052 0.02236 0.02301 -3.11837 D80 0.00894 -0.00025 0.00822 -0.02158 -0.01336 -0.00441 D81 -3.13197 -0.00020 0.00623 -0.01735 -0.01111 3.14010 D82 3.13897 0.00034 -0.01761 0.03523 0.01752 -3.12670 D83 -0.00194 0.00039 -0.01960 0.03945 0.01976 0.01782 D84 0.00152 0.00020 -0.01104 0.01660 0.00559 0.00711 D85 -3.14071 0.00015 -0.00918 0.01264 0.00349 -3.13722 D86 0.00323 -0.00048 0.02354 -0.04084 -0.01733 -0.01410 D87 -3.09742 -0.00005 -0.01692 0.00366 -0.01332 -3.11074 D88 -0.59892 0.00006 -0.00663 -0.00248 -0.00902 -0.60794 D89 1.45567 0.00015 -0.00421 -0.00357 -0.00776 1.44791 D90 -2.69690 0.00022 -0.01416 -0.00092 -0.01505 -2.71195 D91 1.45466 -0.00017 -0.01052 -0.00105 -0.01151 1.44314 D92 -2.77394 -0.00008 -0.00809 -0.00214 -0.01025 -2.78419 D93 -0.64332 -0.00001 -0.01804 0.00051 -0.01755 -0.66087 D94 -2.69845 -0.00029 -0.00869 -0.00253 -0.01114 -2.70958 D95 -0.64386 -0.00021 -0.00626 -0.00363 -0.00987 -0.65373 D96 1.48676 -0.00014 -0.01622 -0.00097 -0.01717 1.46959 D97 -1.05073 -0.00021 -0.00009 0.00753 0.00738 -1.04336 D98 -2.98563 0.00005 -0.00143 0.00686 0.00550 -2.98013 D99 1.14876 -0.00008 0.00140 0.00514 0.00654 1.15530 Item Value Threshold Converged? Maximum Force 0.004117 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.304207 0.001800 NO RMS Displacement 0.059907 0.001200 NO Predicted change in Energy=-7.419950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.010661 -0.253271 0.140375 2 8 0 0.122438 0.274902 1.643920 3 6 0 1.360793 0.248765 2.375873 4 6 0 1.040669 0.090414 3.858414 5 8 0 0.374714 -1.152480 4.103936 6 6 0 1.171363 -1.986812 4.943609 7 7 0 1.076970 -3.359593 4.460488 8 6 0 1.163384 -4.488866 5.237458 9 7 0 1.302004 -4.508517 6.586517 10 6 0 1.357530 -5.729748 7.071809 11 7 0 1.280703 -6.859898 6.290991 12 6 0 1.132651 -6.898299 4.854989 13 8 0 1.093359 -7.975612 4.287170 14 6 0 1.078046 -5.555991 4.343367 15 7 0 0.945220 -5.104733 3.046158 16 6 0 0.958853 -3.797417 3.149784 17 1 0 0.849050 -3.097721 2.333769 18 1 0 1.347742 -7.776391 6.718808 19 7 0 1.519738 -5.908968 8.413398 20 1 0 1.460049 -5.091026 8.999448 21 1 0 1.395324 -6.810038 8.845618 22 6 0 2.585692 -1.397233 4.900248 23 6 0 2.308017 0.092712 4.742154 24 8 0 2.050860 0.609323 6.045471 25 1 0 1.728489 1.519886 5.954887 26 1 0 3.142634 0.632897 4.271745 27 1 0 3.132843 -1.788054 4.036230 28 1 0 3.153424 -1.617401 5.807220 29 1 0 0.769074 -1.986017 5.961033 30 1 0 0.354239 0.898231 4.145682 31 1 0 2.000229 -0.567861 2.025533 32 1 0 1.879706 1.200242 2.210071 33 8 0 0.535387 -1.780667 0.261357 34 1 0 -0.026853 -2.380473 -0.255692 35 8 0 1.237488 0.522156 -0.579673 36 1 0 0.984263 0.795982 -1.476144 37 8 0 -1.309226 -0.089471 -0.503066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597532 0.000000 3 C 2.659389 1.438736 0.000000 4 C 3.873352 2.404406 1.524953 0.000000 5 O 4.080554 2.855300 2.433524 1.431279 0.000000 6 C 5.236741 4.135643 3.409832 2.347253 1.426819 7 N 5.426751 4.696141 4.176891 3.502336 2.343426 8 C 6.726759 6.057274 5.538301 4.783996 3.610865 9 N 7.831183 6.978663 6.353322 5.353597 4.276221 10 C 8.935918 8.187994 7.602265 6.655868 5.543066 11 N 9.115405 8.593150 8.115889 7.367624 6.178888 12 C 8.224526 7.923781 7.568261 7.060009 5.844056 13 O 8.831913 8.717823 8.447778 8.077585 6.863320 14 C 6.850058 6.496115 6.135647 5.667315 4.465749 15 N 5.731811 5.619939 5.411277 5.259127 4.130941 16 C 4.745164 4.421651 4.139091 3.952730 2.871814 17 H 3.688464 3.518301 3.385649 3.539133 2.672536 18 H 10.082703 9.595790 9.124932 8.376322 7.187527 19 N 10.134453 9.274618 8.625233 7.547845 6.519718 20 H 10.197439 9.202509 8.508522 7.311185 6.376216 21 H 10.985888 10.182390 9.575254 8.521397 7.452057 22 C 5.531349 4.412179 3.253022 2.384451 2.362719 23 C 5.154991 3.795920 2.553600 1.545048 2.386522 24 O 6.306873 4.817085 3.751286 2.464340 3.111748 25 H 6.316928 4.765902 3.815795 2.629009 3.521401 26 H 5.259540 4.019354 2.629989 2.209838 3.298046 27 H 5.223148 4.363654 3.169476 2.817349 2.831222 28 H 6.622004 5.486415 4.297702 3.343383 3.292196 29 H 6.120266 4.916031 4.265882 2.967547 2.073431 30 H 4.181685 2.588646 2.137097 1.098307 2.051238 31 H 2.758834 2.093317 1.094757 2.171068 2.702562 32 H 3.144785 2.065132 1.096389 2.157020 3.374466 33 O 1.619541 2.511448 3.044843 4.085961 3.896903 34 H 2.164085 3.268307 3.970339 4.916376 4.547041 35 O 1.620143 2.499768 2.970724 4.463380 5.048265 36 H 2.159158 3.278576 3.908869 5.381312 5.941830 37 O 1.477480 2.606142 3.941026 4.957506 5.018974 6 7 8 9 10 6 C 0.000000 7 N 1.458370 0.000000 8 C 2.519262 1.373465 0.000000 9 N 3.012509 2.427069 1.356304 0.000000 10 C 4.309694 3.537703 2.223133 1.315293 0.000000 11 N 5.057110 3.955298 2.597208 2.369975 1.375797 12 C 4.912438 3.561063 2.439794 2.955998 2.516023 13 O 6.025174 4.619301 3.614603 4.165486 3.587186 14 C 3.620502 2.199518 1.394790 2.485775 2.748217 15 N 3.656896 2.250155 2.286632 3.607895 4.094692 16 C 2.557588 1.386934 2.208691 3.526265 4.390344 17 H 2.854693 2.154869 3.235043 4.503485 5.443816 18 H 6.058190 4.968041 3.610569 3.270871 2.076886 19 N 5.248248 4.724495 3.497180 2.312178 1.363192 20 H 5.115595 4.873065 3.821409 2.487274 2.033290 21 H 6.208006 5.588943 4.296563 3.226336 2.077223 22 C 1.532909 2.514059 3.419775 3.764498 4.999474 23 C 2.378442 3.676034 4.748301 5.058166 6.342850 24 O 2.954240 4.383256 5.237559 5.200558 6.458939 25 H 3.691884 5.144611 6.077758 6.076388 7.344543 26 H 3.346667 4.499174 5.575166 5.931292 7.177060 27 H 2.170310 2.622279 3.551915 4.154137 5.282369 28 H 2.193365 3.026645 3.539801 3.520456 4.662168 29 H 1.094070 2.057461 2.635013 2.652970 3.949129 30 H 3.102878 4.330186 5.555853 6.007400 7.314295 31 H 3.348972 3.817746 5.137223 6.067855 7.247278 32 H 4.258085 5.147898 6.484145 7.216436 8.481386 33 O 4.729741 4.518742 5.700027 6.930838 7.915391 34 H 5.350086 4.941605 6.003057 7.287678 8.174743 35 O 6.066790 6.363723 7.678206 8.755919 9.881593 36 H 6.999441 7.247137 8.546002 9.656353 10.760667 37 O 6.278494 6.405037 7.643435 8.752638 9.813411 11 12 13 14 15 11 N 0.000000 12 C 1.444125 0.000000 13 O 2.301133 1.218428 0.000000 14 C 2.352549 1.437543 2.420322 0.000000 15 N 3.704335 2.554188 3.131134 1.379865 0.000000 16 C 4.398814 3.543077 4.332327 2.128715 1.311488 17 H 5.477217 4.569614 5.260160 3.183397 2.131864 18 H 1.013647 2.071504 2.453011 3.262764 4.559401 19 N 2.337951 3.713608 4.634498 4.109116 5.457483 20 H 3.239878 4.533206 5.537225 4.694806 5.975524 21 H 2.557682 4.000238 4.714784 4.684395 6.061715 22 C 5.786007 5.689912 6.773330 4.458518 4.458066 23 C 7.196740 7.090024 8.171919 5.794800 5.634452 24 O 7.512835 7.656679 8.815301 6.469514 6.547423 25 H 8.398468 8.510619 9.661737 7.286159 7.277348 26 H 7.980358 7.816592 8.849078 6.524567 6.265068 27 H 5.851323 5.548490 6.519842 4.302775 4.094667 28 H 5.587924 5.733946 6.854288 4.686421 4.965994 29 H 4.911757 5.048369 6.227538 3.931542 4.272460 30 H 8.102423 7.867332 8.905696 6.497689 6.131378 31 H 7.635548 6.988058 7.798218 5.577116 4.768431 32 H 9.054202 8.552195 9.440814 7.130238 6.428453 33 O 7.919001 6.902777 7.409173 5.586623 4.355743 34 H 8.039529 6.919123 7.293700 5.697022 4.389617 35 O 10.084772 9.198352 9.793824 7.823402 6.700295 36 H 10.910030 9.965300 10.496120 8.615280 7.434458 37 O 9.935071 9.001758 9.534673 7.685689 6.544645 16 17 18 19 20 16 C 0.000000 17 H 1.080515 0.000000 18 H 5.359235 6.431735 0.000000 19 N 5.699023 6.731628 2.527546 0.000000 20 H 6.011920 6.984115 3.524928 1.007992 0.000000 21 H 6.458244 7.515576 2.336541 1.007085 1.727095 22 C 3.386976 3.534742 6.747840 5.816720 5.631573 23 C 4.414633 4.255323 8.170194 7.079518 6.761267 24 O 5.384871 5.381752 8.442035 6.955378 6.447403 25 H 6.060912 5.933650 9.335380 7.827882 7.283239 26 H 5.065113 4.788923 8.940127 7.910947 7.612198 27 H 3.090236 3.135174 6.800220 6.224439 6.192043 28 H 4.078059 4.423386 6.482641 5.280023 5.012375 29 H 3.349672 3.794645 5.868348 4.686911 4.398919 30 H 4.838024 4.415371 9.102587 8.118482 7.788007 31 H 3.574694 2.796501 8.626441 8.340451 8.329845 32 H 5.167942 4.421543 10.059405 9.442018 9.265624 33 O 3.548185 2.475461 8.849141 9.190625 9.389766 34 H 3.817934 2.826121 8.924634 9.486588 9.757848 35 O 5.713598 4.662889 11.051962 11.059582 11.104814 36 H 6.519138 5.449279 11.864861 11.960189 12.025857 37 O 5.677707 4.664264 10.876749 11.016937 11.089734 21 22 23 24 25 21 H 0.000000 22 C 6.803042 0.000000 23 C 8.082040 1.523822 0.000000 24 O 7.957227 2.371465 1.425360 0.000000 25 H 8.823546 3.218174 1.960459 0.970182 0.000000 26 H 8.909022 2.196958 1.099850 2.082938 2.370553 27 H 7.167252 1.094825 2.171623 3.309857 4.073809 28 H 6.267875 1.092425 2.184849 2.496139 3.448886 29 H 5.655457 2.184498 2.859218 2.895841 3.634814 30 H 9.087941 3.289058 2.195880 2.563433 2.355470 31 H 9.265217 3.048707 2.812672 4.189061 4.457842 32 H 10.412958 3.805567 2.796698 3.884427 3.761474 33 O 9.986170 5.086264 5.170041 6.439309 6.688306 34 H 10.221422 5.863094 6.045390 7.277392 7.540910 35 O 11.942449 5.960809 5.445393 6.675456 6.628501 36 H 12.828065 6.930594 6.396417 7.599155 7.503208 37 O 11.827024 6.787961 6.374164 7.393363 7.315934 26 27 28 29 30 26 H 0.000000 27 H 2.432399 0.000000 28 H 2.724269 1.779312 0.000000 29 H 3.917421 3.054744 2.417573 0.000000 30 H 2.803825 3.866361 4.113945 3.433143 0.000000 31 H 2.791482 2.610477 4.090544 4.360628 3.058389 32 H 2.483418 3.719559 4.743516 5.045341 2.482911 33 O 5.357820 4.582194 6.134930 5.708160 4.722002 34 H 6.294738 5.362391 6.888783 6.279870 5.501566 35 O 5.213262 5.498727 7.002922 7.020768 4.821882 36 H 6.141936 6.455998 7.973522 7.943389 5.657943 37 O 6.568080 6.574372 7.878420 7.049879 5.035229 31 32 33 34 35 31 H 0.000000 32 H 1.781788 0.000000 33 O 2.594028 3.806639 0.000000 34 H 3.549452 4.747260 0.971195 0.000000 35 O 2.925236 2.941924 2.550151 3.182574 0.000000 36 H 3.892813 3.814895 3.139987 3.549890 0.970960 37 O 4.192273 4.381067 2.616693 2.637113 2.620249 36 37 36 H 0.000000 37 O 2.644049 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.144447 -1.236024 -0.241276 2 8 0 3.545928 0.202583 -0.593830 3 6 0 2.915466 1.034544 0.396281 4 6 0 1.862433 1.893237 -0.295999 5 8 0 0.841893 1.074860 -0.876790 6 6 0 -0.417320 1.335635 -0.258574 7 7 0 -1.120347 0.070180 -0.081884 8 6 0 -2.483555 -0.096637 -0.097470 9 7 0 -3.394564 0.881332 -0.328118 10 6 0 -4.632805 0.439846 -0.285167 11 7 0 -4.961374 -0.872532 -0.035120 12 6 0 -4.036053 -1.952493 0.215803 13 8 0 -4.468212 -3.069654 0.438867 14 6 0 -2.689969 -1.450116 0.168848 15 7 0 -1.490002 -2.107344 0.348168 16 6 0 -0.579435 -1.174652 0.203413 17 1 0 0.489854 -1.322907 0.249812 18 1 0 -5.934918 -1.152083 0.004176 19 7 0 -5.661046 1.314396 -0.475370 20 1 0 -5.424575 2.248151 -0.772404 21 1 0 -6.605402 0.996785 -0.622115 22 6 0 -0.098631 2.069669 1.048882 23 6 0 1.151003 2.858881 0.677947 24 8 0 0.714158 4.049571 0.027506 25 1 0 1.490268 4.495270 -0.347006 26 1 0 1.773787 3.103439 1.550873 27 1 0 0.114398 1.349541 1.845547 28 1 0 -0.917028 2.718758 1.368729 29 1 0 -1.038391 1.947691 -0.919368 30 1 0 2.353660 2.441307 -1.111224 31 1 0 2.463882 0.423534 1.184464 32 1 0 3.681275 1.679137 0.843612 33 8 0 2.864533 -2.009830 0.379978 34 1 0 2.813070 -2.918557 0.041177 35 8 0 5.064625 -0.908925 1.051451 36 1 0 5.882687 -1.431243 1.024575 37 8 0 4.828979 -1.937128 -1.347086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4106531 0.1241132 0.0997199 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2204.8127415260 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.47D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.001386 -0.000807 0.002132 Ang= 0.31 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) = -1531.25293376 A.U. after 12 cycles NFock= 12 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 -0.005830971 0.002307425 -0.001031277 2 8 -0.000406319 -0.000571471 -0.000003844 3 6 0.000750934 0.000830907 0.000831902 4 6 -0.001932711 0.000169870 -0.001440043 5 8 0.001840177 -0.001069379 -0.000130560 6 6 -0.002781421 -0.003073837 -0.001481973 7 7 0.001377786 0.004802598 0.001758837 8 6 -0.001392929 -0.000836221 -0.001550555 9 7 0.000265331 -0.001038777 0.002605086 10 6 -0.002039398 -0.000025820 -0.003671960 11 7 -0.000286251 0.002644397 0.000674560 12 6 0.002281237 -0.000304653 0.000249650 13 8 -0.000768507 -0.000730699 0.001280061 14 6 -0.000601428 -0.000513240 0.000328217 15 7 0.000654149 0.003045131 -0.000925540 16 6 -0.001112684 -0.003265898 -0.001402451 17 1 -0.000223902 -0.000008010 0.000022362 18 1 0.000140292 -0.000443129 -0.001098070 19 7 0.003566115 -0.001390000 0.002271624 20 1 -0.000776489 0.000626068 -0.000467412 21 1 -0.001482668 0.000214229 0.000211977 22 6 0.001054985 -0.000461726 0.001639736 23 6 0.000547980 0.002106256 0.002124181 24 8 -0.000326020 -0.000843771 -0.001062030 25 1 0.000139600 0.000057432 0.000114672 26 1 -0.000021768 -0.000127291 -0.000680376 27 1 -0.000336682 -0.000150221 -0.000320523 28 1 0.000360090 0.000550444 -0.000368426 29 1 0.000885145 -0.000185019 0.000504216 30 1 0.000398291 0.000125688 0.000496370 31 1 -0.000293065 -0.000404822 0.000289768 32 1 0.000069074 -0.000189948 -0.001010826 33 8 0.001911843 -0.001622366 -0.000600750 34 1 -0.000808953 -0.000012949 0.000525034 35 8 0.001383949 0.000510630 -0.000662598 36 1 -0.000371879 -0.000133174 0.000066802 37 8 0.004167068 -0.000588654 0.001914161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005830971 RMS 0.001494795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004621243 RMS 0.000710046 Search for a local minimum. Step number 9 out of a maximum of 215 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 DE= -8.42D-04 DEPred=-7.42D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 1.1378D+00 1.5974D+00 Trust test= 1.13D+00 RLast= 5.32D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00307 0.00479 0.00659 0.01015 Eigenvalues --- 0.01229 0.01344 0.01570 0.01624 0.01716 Eigenvalues --- 0.01821 0.02002 0.02010 0.02100 0.02114 Eigenvalues --- 0.02270 0.02389 0.02406 0.02521 0.03004 Eigenvalues --- 0.03142 0.03196 0.03536 0.03658 0.04582 Eigenvalues --- 0.04938 0.05162 0.05403 0.05625 0.05953 Eigenvalues --- 0.06171 0.06751 0.06966 0.07651 0.07857 Eigenvalues --- 0.08221 0.09022 0.11353 0.11982 0.13290 Eigenvalues --- 0.13547 0.14260 0.15471 0.15818 0.15990 Eigenvalues --- 0.15994 0.16006 0.16018 0.16041 0.16412 Eigenvalues --- 0.16466 0.17215 0.19448 0.20696 0.20852 Eigenvalues --- 0.21712 0.23181 0.23551 0.23778 0.24368 Eigenvalues --- 0.24957 0.25007 0.25125 0.25254 0.25793 Eigenvalues --- 0.27062 0.27786 0.29681 0.30354 0.31333 Eigenvalues --- 0.33138 0.34081 0.34120 0.34167 0.34292 Eigenvalues --- 0.34319 0.34345 0.34405 0.35915 0.37866 Eigenvalues --- 0.38670 0.39206 0.40084 0.41283 0.42115 Eigenvalues --- 0.43837 0.44428 0.45014 0.45294 0.45494 Eigenvalues --- 0.47269 0.48053 0.48341 0.48858 0.50211 Eigenvalues --- 0.51218 0.51239 0.52251 0.52850 0.53242 Eigenvalues --- 0.54007 0.60913 0.61782 0.82894 0.93352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-8.92687753D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.39144 0.97931 -1.37075 Iteration 1 RMS(Cart)= 0.07122690 RMS(Int)= 0.00272377 Iteration 2 RMS(Cart)= 0.00333876 RMS(Int)= 0.00122887 Iteration 3 RMS(Cart)= 0.00001790 RMS(Int)= 0.00122880 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00122880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01890 -0.00038 0.01284 -0.00569 0.00715 3.02604 R2 3.06049 0.00189 -0.01445 0.00979 -0.00467 3.05582 R3 3.06163 0.00121 -0.01340 0.00771 -0.00569 3.05594 R4 2.79203 -0.00462 0.00576 -0.00557 0.00019 2.79222 R5 2.71882 -0.00014 -0.00425 0.00174 -0.00251 2.71631 R6 2.88174 -0.00018 -0.00321 0.00309 -0.00012 2.88163 R7 2.06879 0.00004 0.00032 -0.00005 0.00026 2.06905 R8 2.07188 0.00002 0.00132 -0.00031 0.00101 2.07289 R9 2.70473 0.00012 0.00645 -0.00251 0.00388 2.70861 R10 2.91972 0.00072 -0.00362 0.00303 -0.00059 2.91913 R11 2.07550 -0.00003 -0.00017 0.00029 0.00012 2.07562 R12 2.69630 -0.00101 0.00062 0.00023 0.00081 2.69711 R13 2.75592 -0.00268 0.00614 -0.00723 -0.00109 2.75483 R14 2.89678 0.00142 -0.01274 0.00884 -0.00388 2.89290 R15 2.06749 0.00014 -0.00025 0.00019 -0.00006 2.06743 R16 2.59547 0.00050 -0.00126 0.00163 0.00039 2.59587 R17 2.62092 0.00182 -0.01082 0.00744 -0.00334 2.61758 R18 2.56304 0.00169 0.00064 0.00107 0.00170 2.56474 R19 2.63577 0.00014 -0.00459 0.00299 -0.00163 2.63414 R20 2.48554 -0.00145 -0.00821 0.00328 -0.00495 2.48060 R21 2.59988 -0.00191 0.01819 -0.01288 0.00530 2.60518 R22 2.57606 0.00221 -0.00092 0.00366 0.00275 2.57881 R23 2.72900 -0.00122 -0.02121 0.00965 -0.01155 2.71745 R24 1.91552 -0.00005 -0.00090 0.00064 -0.00027 1.91525 R25 2.30250 0.00007 0.00172 -0.00098 0.00074 2.30324 R26 2.71656 0.00073 0.00841 -0.00365 0.00477 2.72133 R27 2.60757 0.00118 -0.00693 0.00490 -0.00206 2.60550 R28 2.47835 -0.00196 0.00923 -0.00670 0.00253 2.48088 R29 2.04188 0.00000 0.00082 -0.00073 0.00009 2.04197 R30 1.90483 0.00028 0.00011 0.00061 0.00072 1.90555 R31 1.90311 0.00008 0.00144 -0.00027 0.00117 1.90428 R32 2.87961 0.00106 -0.00732 0.00630 -0.00095 2.87865 R33 2.06892 0.00014 0.00015 0.00015 0.00030 2.06922 R34 2.06438 -0.00023 0.00117 -0.00102 0.00014 2.06453 R35 2.69354 -0.00112 0.01141 -0.00778 0.00363 2.69717 R36 2.07841 0.00021 -0.00159 0.00125 -0.00034 2.07807 R37 1.83338 -0.00000 -0.00011 0.00008 -0.00002 1.83335 R38 1.83529 0.00020 -0.00228 0.00204 -0.00024 1.83505 R39 1.83485 -0.00000 -0.00235 0.00154 -0.00081 1.83404 A1 1.79141 0.00004 0.00958 0.00089 0.01054 1.80195 A2 1.77937 0.00078 0.00275 0.00443 0.00727 1.78664 A3 2.02164 -0.00032 -0.01738 0.00669 -0.01069 2.01095 A4 1.81238 -0.00042 -0.01362 0.00075 -0.01286 1.79952 A5 2.01145 0.00011 0.00728 -0.00567 0.00169 2.01314 A6 2.01513 -0.00013 0.01074 -0.00593 0.00485 2.01997 A7 2.13298 0.00056 -0.01722 0.01043 -0.00679 2.12619 A8 1.89209 -0.00118 0.00551 -0.00545 0.00008 1.89217 A9 1.93209 0.00036 -0.00265 0.00534 0.00270 1.93479 A10 1.89091 -0.00004 0.01488 -0.01288 0.00204 1.89295 A11 1.93507 -0.00032 -0.00468 -0.00017 -0.00489 1.93018 A12 1.91398 0.00143 -0.01088 0.01273 0.00177 1.91575 A13 1.89918 -0.00022 -0.00166 0.00027 -0.00152 1.89765 A14 1.93330 -0.00047 -0.01667 0.01017 -0.00646 1.92684 A15 1.96462 0.00045 0.00338 -0.00174 0.00183 1.96646 A16 1.88505 0.00030 0.00314 -0.00042 0.00254 1.88759 A17 1.85963 -0.00016 0.00328 -0.00251 0.00047 1.86009 A18 1.87867 0.00028 -0.00228 0.00340 0.00121 1.87988 A19 1.94116 -0.00043 0.00883 -0.00853 0.00022 1.94138 A20 1.92724 0.00091 -0.01082 0.00847 -0.00313 1.92411 A21 1.89583 -0.00053 -0.01256 0.00904 -0.00346 1.89237 A22 1.84793 -0.00038 0.00209 -0.00506 -0.00342 1.84451 A23 1.91935 0.00058 -0.00365 0.00647 0.00300 1.92235 A24 1.99587 0.00093 -0.00223 0.00431 0.00224 1.99812 A25 1.85975 -0.00003 0.00602 -0.00573 0.00016 1.85991 A26 1.94473 -0.00056 0.00956 -0.00809 0.00148 1.94621 A27 2.19257 0.00014 0.01056 -0.00464 0.00576 2.19833 A28 2.23411 0.00061 -0.01233 0.00761 -0.00490 2.22921 A29 1.85502 -0.00073 0.00305 -0.00316 -0.00011 1.85492 A30 2.19078 -0.00025 0.00891 -0.00589 0.00299 2.19377 A31 1.83649 0.00029 -0.00302 0.00271 -0.00026 1.83623 A32 2.25592 -0.00004 -0.00588 0.00318 -0.00273 2.25319 A33 1.96574 -0.00026 0.00293 -0.00200 0.00092 1.96667 A34 2.15430 0.00014 0.00322 -0.00160 0.00158 2.15588 A35 2.08312 -0.00061 0.01084 -0.00707 0.00373 2.08685 A36 2.04563 0.00047 -0.01414 0.00863 -0.00554 2.04009 A37 2.20423 0.00113 -0.00706 0.00552 -0.00158 2.20265 A38 2.09381 0.00055 -0.01884 0.01261 -0.00627 2.08754 A39 1.98496 -0.00168 0.02579 -0.01820 0.00754 1.99249 A40 2.08314 -0.00158 0.01699 -0.01237 0.00464 2.08778 A41 1.91024 -0.00005 0.00495 -0.00291 0.00210 1.91234 A42 2.28965 0.00164 -0.02205 0.01543 -0.00660 2.28305 A43 2.07594 -0.00093 0.00186 -0.00217 -0.00029 2.07564 A44 1.93725 -0.00034 0.00505 -0.00380 0.00125 1.93850 A45 2.26999 0.00127 -0.00691 0.00597 -0.00096 2.26904 A46 1.82421 0.00032 -0.00449 0.00297 -0.00146 1.82275 A47 1.97168 0.00046 -0.00062 0.00126 0.00067 1.97234 A48 2.11523 -0.00022 0.00229 -0.00145 0.00072 2.11595 A49 2.19539 -0.00023 -0.00050 -0.00033 -0.00095 2.19444 A50 2.04706 -0.00127 0.00776 -0.01522 -0.01681 2.03025 A51 2.12387 0.00028 -0.01433 0.00060 -0.02297 2.10091 A52 2.05917 0.00039 -0.01760 0.00337 -0.02487 2.03430 A53 1.78326 0.00003 -0.00257 0.00112 -0.00189 1.78137 A54 1.92424 -0.00037 0.00040 -0.00199 -0.00159 1.92265 A55 1.95897 0.00053 -0.00174 0.00449 0.00296 1.96192 A56 1.93716 -0.00015 -0.00596 0.00274 -0.00301 1.93415 A57 1.95832 -0.00012 0.01196 -0.00789 0.00411 1.96243 A58 1.90026 0.00006 -0.00219 0.00151 -0.00072 1.89954 A59 1.77967 -0.00035 -0.00029 0.00064 0.00022 1.77989 A60 1.95580 0.00016 0.00109 -0.00117 -0.00012 1.95567 A61 1.95902 -0.00018 0.00579 -0.00484 0.00106 1.96008 A62 1.86753 -0.00002 0.00268 -0.00240 0.00023 1.86776 A63 1.96743 0.00005 0.00166 -0.00063 0.00114 1.96857 A64 1.92834 0.00030 -0.01004 0.00776 -0.00230 1.92604 A65 1.89098 0.00020 -0.00530 0.00357 -0.00173 1.88926 A66 1.93384 -0.00055 -0.00372 -0.00337 -0.00710 1.92674 A67 1.92605 -0.00073 0.00962 -0.01108 -0.00145 1.92460 D1 0.99338 -0.00042 -0.03094 0.00613 -0.02472 0.96866 D2 -0.88010 -0.00022 -0.02002 0.00374 -0.01633 -0.89643 D3 -3.08271 -0.00045 -0.02510 0.00381 -0.02133 -3.10405 D4 2.39260 -0.00085 -0.15943 -0.00501 -0.16433 2.22827 D5 -2.04243 -0.00013 -0.15733 0.00025 -0.15716 -2.19959 D6 0.17896 -0.00055 -0.14912 -0.01062 -0.15977 0.01919 D7 -2.47687 0.00004 0.13089 -0.00531 0.12553 -2.35134 D8 1.94910 -0.00012 0.12366 -0.00790 0.11578 2.06488 D9 -0.27000 0.00014 0.11758 0.00283 0.12043 -0.14957 D10 -2.62400 0.00040 0.02573 0.00894 0.03471 -2.58929 D11 -0.49794 -0.00054 0.02187 0.00853 0.03039 -0.46755 D12 1.58322 -0.00062 0.02738 0.00405 0.03140 1.61462 D13 1.09111 -0.00005 -0.02218 0.01791 -0.00415 1.08696 D14 -3.11207 -0.00028 -0.02725 0.02056 -0.00678 -3.11885 D15 -0.96225 -0.00031 -0.01176 0.00829 -0.00347 -0.96573 D16 -1.03312 0.00047 -0.01959 0.01496 -0.00448 -1.03760 D17 1.04688 0.00025 -0.02466 0.01760 -0.00711 1.03977 D18 -3.08649 0.00022 -0.00916 0.00534 -0.00381 -3.09030 D19 -3.13073 0.00002 -0.00716 0.00646 -0.00063 -3.13136 D20 -1.05073 -0.00021 -0.01223 0.00911 -0.00326 -1.05399 D21 1.09909 -0.00023 0.00327 -0.00315 0.00004 1.09913 D22 2.03448 0.00009 0.02781 0.00058 0.02824 2.06272 D23 -0.10773 -0.00007 0.03157 -0.00176 0.02954 -0.07819 D24 -2.19144 0.00036 0.02069 0.00781 0.02841 -2.16304 D25 -1.66455 0.00038 0.00321 -0.01087 -0.00778 -1.67233 D26 2.62715 0.00052 -0.00018 -0.00796 -0.00811 2.61903 D27 0.44532 0.00014 0.00781 -0.01361 -0.00578 0.43955 D28 0.45788 -0.00004 -0.01322 -0.00099 -0.01437 0.44351 D29 -1.53361 0.00010 -0.01660 0.00193 -0.01471 -1.54832 D30 2.56775 -0.00028 -0.00861 -0.00372 -0.01237 2.55538 D31 2.50049 -0.00002 -0.00941 -0.00293 -0.01253 2.48796 D32 0.50900 0.00013 -0.01280 -0.00002 -0.01287 0.49613 D33 -1.67282 -0.00026 -0.00481 -0.00567 -0.01053 -1.68335 D34 -2.44165 -0.00046 -0.02856 -0.00300 -0.03146 -2.47312 D35 -0.29053 0.00013 -0.03715 0.00425 -0.03271 -0.32325 D36 1.81247 -0.00045 -0.02648 -0.00488 -0.03133 1.78114 D37 -2.60701 0.00006 0.05319 0.00825 0.06127 -2.54574 D38 0.60129 -0.00026 0.02878 0.01278 0.04142 0.64272 D39 1.61669 0.00033 0.06077 0.00568 0.06657 1.68327 D40 -1.45819 0.00001 0.03636 0.01022 0.04673 -1.41146 D41 -0.53991 0.00046 0.04563 0.01745 0.06308 -0.47683 D42 2.66839 0.00013 0.02122 0.02198 0.04324 2.71163 D43 0.56867 -0.00016 0.02812 -0.00564 0.02262 0.59129 D44 -1.49164 0.00016 0.03621 -0.00853 0.02778 -1.46386 D45 2.66987 -0.00002 0.03992 -0.01213 0.02781 2.69768 D46 2.65524 -0.00053 0.01256 0.00467 0.01730 2.67254 D47 0.59493 -0.00021 0.02065 0.00179 0.02247 0.61739 D48 -1.52675 -0.00039 0.02436 -0.00182 0.02249 -1.50426 D49 -1.51773 -0.00032 0.02605 -0.00591 0.02028 -1.49745 D50 2.70514 0.00000 0.03414 -0.00879 0.02545 2.73059 D51 0.58346 -0.00018 0.03784 -0.01240 0.02548 0.60894 D52 0.04438 0.00001 -0.01011 0.00288 -0.00746 0.03692 D53 -3.09708 0.00018 -0.01336 0.00551 -0.00816 -3.10524 D54 3.13123 0.00032 0.00902 -0.00047 0.00867 3.13990 D55 -0.01024 0.00048 0.00577 0.00217 0.00798 -0.00226 D56 3.10104 -0.00030 0.01133 -0.00341 0.00763 3.10867 D57 -0.08318 0.00001 0.03599 -0.01608 0.01973 -0.06345 D58 0.01593 -0.00059 -0.00990 0.00056 -0.00934 0.00659 D59 3.11489 -0.00028 0.01476 -0.01211 0.00277 3.11766 D60 3.14038 0.00001 0.00305 -0.00126 0.00168 -3.14112 D61 -0.00138 -0.00019 0.00715 -0.00455 0.00255 0.00117 D62 -3.13695 -0.00029 -0.00086 -0.00379 -0.00470 3.14153 D63 0.00224 -0.00024 -0.00048 -0.00412 -0.00464 -0.00240 D64 0.00478 -0.00012 -0.00439 -0.00102 -0.00543 -0.00065 D65 -3.13921 -0.00006 -0.00401 -0.00134 -0.00537 3.13860 D66 -0.00166 0.00024 -0.00616 0.00512 -0.00101 -0.00267 D67 3.12182 0.00003 -0.01462 0.00195 -0.01278 3.10904 D68 0.00127 0.00001 0.00327 -0.00048 0.00274 0.00402 D69 3.12037 -0.00016 -0.00650 -0.00477 -0.01107 3.10930 D70 -3.12258 0.00022 0.01151 0.00278 0.01414 -3.10844 D71 -0.00348 0.00005 0.00174 -0.00151 0.00033 -0.00315 D72 0.14791 0.00069 0.05358 0.01099 0.06227 0.21018 D73 2.93819 -0.00118 -0.08366 -0.02439 -0.10579 2.83240 D74 -3.01067 0.00049 0.04567 0.00792 0.05133 -2.95934 D75 -0.22040 -0.00138 -0.09157 -0.02746 -0.11672 -0.33712 D76 3.12686 0.00035 0.00457 0.00343 0.00792 3.13477 D77 0.00193 -0.00030 -0.00000 -0.00492 -0.00494 -0.00301 D78 0.00655 0.00049 0.01393 0.00717 0.02122 0.02778 D79 -3.11837 -0.00017 0.00936 -0.00118 0.00836 -3.11001 D80 -0.00441 0.00033 0.00040 0.00531 0.00576 0.00135 D81 3.14010 0.00027 -0.00008 0.00572 0.00569 -3.13740 D82 -3.12670 -0.00038 -0.00521 -0.00397 -0.00917 -3.13587 D83 0.01782 -0.00044 -0.00570 -0.00356 -0.00925 0.00857 D84 0.00711 -0.00011 -0.00538 0.00444 -0.00089 0.00622 D85 -3.13722 -0.00005 -0.00493 0.00405 -0.00082 -3.13804 D86 -0.01410 0.00043 0.00935 -0.00306 0.00627 -0.00783 D87 -3.11074 0.00010 -0.01681 0.01034 -0.00653 -3.11727 D88 -0.60794 0.00016 -0.00808 0.00263 -0.00528 -0.61322 D89 1.44791 0.00017 -0.00592 0.00065 -0.00523 1.44268 D90 -2.71195 0.00056 -0.01560 0.00831 -0.00724 -2.71919 D91 1.44314 -0.00032 -0.01171 0.00215 -0.00947 1.43367 D92 -2.78419 -0.00031 -0.00956 0.00017 -0.00942 -2.79361 D93 -0.66087 0.00008 -0.01924 0.00783 -0.01143 -0.67230 D94 -2.70958 -0.00044 -0.01031 0.00049 -0.00967 -2.71926 D95 -0.65373 -0.00042 -0.00816 -0.00149 -0.00962 -0.66335 D96 1.46959 -0.00003 -0.01784 0.00617 -0.01163 1.45796 D97 -1.04336 -0.00024 0.00283 0.00089 0.00362 -1.03974 D98 -2.98013 0.00010 0.00117 0.00203 0.00330 -2.97683 D99 1.15530 -0.00013 0.00352 -0.00037 0.00315 1.15844 Item Value Threshold Converged? Maximum Force 0.004621 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.415348 0.001800 NO RMS Displacement 0.071228 0.001200 NO Predicted change in Energy=-4.537081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.025967 -0.273127 0.162680 2 8 0 0.093414 0.280791 1.660387 3 6 0 1.342669 0.280179 2.371375 4 6 0 1.051869 0.088497 3.855958 5 8 0 0.421890 -1.178957 4.082087 6 6 0 1.238668 -1.993449 4.922634 7 7 0 1.158364 -3.369901 4.449245 8 6 0 1.198314 -4.496441 5.234288 9 7 0 1.279032 -4.515132 6.588961 10 6 0 1.301326 -5.733124 7.077953 11 7 0 1.245268 -6.868075 6.297385 12 6 0 1.160485 -6.908686 4.862446 13 8 0 1.124511 -7.984810 4.291318 14 6 0 1.137789 -5.565989 4.342412 15 7 0 1.059229 -5.121209 3.039717 16 6 0 1.079731 -3.812303 3.138985 17 1 0 1.013179 -3.115873 2.315474 18 1 0 1.294967 -7.780404 6.735996 19 7 0 1.419368 -5.915835 8.425151 20 1 0 1.296392 -5.096542 9.000001 21 1 0 1.175531 -6.799932 8.842736 22 6 0 2.640049 -1.380774 4.857205 23 6 0 2.332015 0.104783 4.720347 24 8 0 2.084720 0.602869 6.034837 25 1 0 1.741177 1.506873 5.957490 26 1 0 3.149028 0.667261 4.245609 27 1 0 3.172802 -1.750650 3.974959 28 1 0 3.233846 -1.603296 5.746838 29 1 0 0.847382 -1.991645 5.944305 30 1 0 0.349234 0.871771 4.170916 31 1 0 2.000813 -0.513199 2.002328 32 1 0 1.833731 1.247934 2.211515 33 8 0 0.555252 -1.777818 0.276747 34 1 0 -0.074982 -2.413468 -0.099717 35 8 0 1.160449 0.521675 -0.596149 36 1 0 0.843275 0.868631 -1.445238 37 8 0 -1.367292 -0.157674 -0.446227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.601313 0.000000 3 C 2.656623 1.437408 0.000000 4 C 3.864299 2.403361 1.524891 0.000000 5 O 4.047574 2.846646 2.429701 1.433335 0.000000 6 C 5.216893 4.138361 3.418936 2.346740 1.427250 7 N 5.419160 4.715867 4.204117 3.510534 2.340392 8 C 6.712411 6.067579 5.570746 4.789874 3.596679 9 N 7.809912 6.978353 6.386477 5.358574 4.260185 10 C 8.910347 8.183902 7.636322 6.658435 5.521690 11 N 9.096372 8.598535 8.156015 7.375084 6.160484 12 C 8.217428 7.942318 7.610415 7.070035 5.829603 13 O 8.822659 8.735280 8.487863 8.085364 6.845224 14 C 6.843894 6.516810 6.172896 5.676023 4.452676 15 N 5.740984 5.658353 5.449956 5.273267 4.127237 16 C 4.754654 4.462342 4.172143 3.966241 2.873449 17 H 3.714237 3.579446 3.412457 3.555640 2.687412 18 H 10.065414 9.601479 9.166526 8.382919 7.168305 19 N 10.109282 9.269216 8.662833 7.554110 6.503474 20 H 10.154419 9.177843 8.535219 7.307914 6.348079 21 H 10.926397 10.143656 9.593458 8.504923 7.404534 22 C 5.511179 4.412006 3.259036 2.384024 2.358341 23 C 5.145408 3.795480 2.554846 1.544735 2.388293 24 O 6.301159 4.817142 3.751763 2.465537 3.123002 25 H 6.314351 4.762719 3.811011 2.627427 3.531478 26 H 5.256923 4.021133 2.631638 2.210174 3.297354 27 H 5.191211 4.355069 3.169406 2.809800 2.811730 28 H 6.601406 5.487366 4.303230 3.346433 3.295233 29 H 6.094525 4.907585 4.262901 2.954657 2.075900 30 H 4.185395 2.591806 2.138982 1.098369 2.053936 31 H 2.747686 2.094161 1.094896 2.167596 2.694740 32 H 3.157504 2.065868 1.096926 2.158655 3.373742 33 O 1.617072 2.523019 3.040204 4.067003 3.854482 34 H 2.156922 3.222631 3.920684 4.814248 4.388437 35 O 1.617132 2.507696 2.982905 4.474448 5.032247 36 H 2.155132 3.248500 3.893868 5.362351 5.909442 37 O 1.477582 2.600718 3.933762 4.941835 4.974919 6 7 8 9 10 6 C 0.000000 7 N 1.457795 0.000000 8 C 2.522643 1.373674 0.000000 9 N 3.022774 2.429917 1.357204 0.000000 10 C 4.316770 3.537706 2.222408 1.312675 0.000000 11 N 5.064777 3.957321 2.599428 2.371180 1.378602 12 C 4.916228 3.562827 2.441029 2.953643 2.512022 13 O 6.025612 4.617734 3.614327 4.164337 3.587017 14 C 3.620756 2.198781 1.393929 2.484196 2.745517 15 N 3.655196 2.250262 2.286005 3.607322 4.091503 16 C 2.552429 1.385166 2.207351 3.526474 4.387953 17 H 2.847449 2.153738 3.234148 4.504585 5.441897 18 H 6.064677 4.969952 3.612324 3.268620 2.075652 19 N 5.261691 4.728396 3.499307 2.313710 1.364646 20 H 5.124202 4.869263 3.814490 2.480213 2.024729 21 H 6.202699 5.573883 4.281062 3.211001 2.066001 22 C 1.530856 2.513652 3.453718 3.830868 5.066247 23 C 2.374637 3.677551 4.766620 5.093536 6.379795 24 O 2.948502 4.376659 5.237323 5.210578 6.468895 25 H 3.684521 5.137840 6.071038 6.072634 7.339378 26 H 3.344729 4.505872 5.607725 5.987101 7.238861 27 H 2.167467 2.627714 3.608861 4.249910 5.384339 28 H 2.193688 3.018653 3.574406 3.606835 4.749945 29 H 1.094038 2.057062 2.627029 2.640055 3.935720 30 H 3.092839 4.327117 5.537995 5.977473 7.278872 31 H 3.361575 3.854591 5.191896 6.129734 7.314292 32 H 4.267414 5.175708 6.522174 7.258282 8.526479 33 O 4.700832 4.506464 5.690488 6.918149 7.903005 34 H 5.208272 4.809258 5.866146 7.140641 8.027035 35 O 6.065388 6.371842 7.692653 8.775494 9.901223 36 H 6.992685 7.267006 8.574738 9.681072 10.790634 37 O 6.243858 6.376754 7.594438 8.688172 9.737579 11 12 13 14 15 11 N 0.000000 12 C 1.438014 0.000000 13 O 2.299127 1.218821 0.000000 14 C 2.351360 1.440065 2.419397 0.000000 15 N 3.701155 2.554930 3.125856 1.378773 0.000000 16 C 4.397798 3.544633 4.328936 2.127680 1.312825 17 H 5.476175 4.571017 5.255749 3.182306 2.132609 18 H 1.013506 2.070789 2.459124 3.264595 4.559535 19 N 2.337619 3.707511 4.632081 4.107363 5.455642 20 H 3.231885 4.519037 5.526603 4.683873 5.965051 21 H 2.547218 3.981803 4.703397 4.666578 6.042074 22 C 5.842089 5.722495 6.799292 4.476362 4.448945 23 C 7.231100 7.112061 8.190460 5.807466 5.635201 24 O 7.522540 7.658471 8.815333 6.466513 6.541212 25 H 8.396500 8.506348 9.656524 7.279968 7.273921 26 H 8.038369 7.856829 8.885893 6.550408 6.271189 27 H 5.941135 5.607352 6.569653 4.339713 4.086874 28 H 5.654683 5.764385 6.876885 4.697744 4.942992 29 H 4.905359 5.044377 6.223118 3.927637 4.275006 30 H 8.076507 7.853143 8.891264 6.488141 6.139993 31 H 7.707322 7.056110 7.863355 5.634846 4.816276 32 H 9.105505 8.602973 9.490634 7.173186 6.469293 33 O 7.914223 6.908021 7.414013 5.587417 4.366494 34 H 7.906295 6.808556 7.194430 5.580477 4.298180 35 O 10.106256 9.219899 9.810653 7.838977 6.713562 36 H 10.952919 10.018691 10.553227 8.659560 7.485964 37 O 9.865660 8.952532 9.482482 7.645676 6.532725 16 17 18 19 20 16 C 0.000000 17 H 1.080562 0.000000 18 H 5.360097 6.432594 0.000000 19 N 5.699451 6.732973 2.518996 0.000000 20 H 6.003975 6.977547 3.511245 1.008373 0.000000 21 H 6.439556 7.496919 2.326788 1.007701 1.714899 22 C 3.361429 3.481045 6.803996 5.898057 5.724954 23 C 4.405960 4.230291 8.204540 7.127856 6.814817 24 O 5.374915 5.367579 8.449533 6.974940 6.472784 25 H 6.055998 5.929928 9.330525 7.828761 7.284216 26 H 5.056985 4.753880 9.000145 7.987330 7.697917 27 H 3.054540 3.046588 6.892571 6.342516 6.321943 28 H 4.039904 4.358154 6.549378 5.391074 5.151656 29 H 3.352402 3.802603 5.859765 4.677716 4.379415 30 H 4.851707 4.448010 9.073818 8.081787 7.735498 31 H 3.608943 2.801321 8.701615 8.413038 8.394681 32 H 5.199492 4.441501 10.112966 9.492131 9.307236 33 O 3.550580 2.481229 8.848735 9.179672 9.362606 34 H 3.712047 2.740551 8.798167 9.336650 9.585636 35 O 5.721985 4.661652 11.077137 11.085686 11.120654 36 H 6.556079 5.481615 11.913960 11.991057 12.037094 37 O 5.674326 4.695165 10.806385 10.937241 10.987213 21 22 23 24 25 21 H 0.000000 22 C 6.884515 0.000000 23 C 8.124447 1.523317 0.000000 24 O 7.969466 2.372773 1.427281 0.000000 25 H 8.811789 3.218246 1.960987 0.970169 0.000000 26 H 8.988172 2.197170 1.099667 2.082844 2.370133 27 H 7.292434 1.094985 2.169137 3.311506 4.073258 28 H 6.389543 1.092501 2.187354 2.504116 3.456239 29 H 5.623897 2.183713 2.845561 2.875883 3.610910 30 H 9.020183 3.285238 2.195806 2.560942 2.352170 31 H 9.327126 3.051497 2.806995 4.184946 4.448753 32 H 10.448659 3.815748 2.801663 3.885473 3.756054 33 O 9.948997 5.048229 5.142631 6.415805 6.668317 34 H 10.038542 5.745340 5.947120 7.169055 7.440246 35 O 11.945657 5.962181 5.459990 6.695584 6.652672 36 H 12.835875 6.928854 6.388603 7.587052 7.484248 37 O 11.699161 6.758783 6.359814 7.382344 7.310327 26 27 28 29 30 26 H 0.000000 27 H 2.433127 0.000000 28 H 2.723291 1.779043 0.000000 29 H 3.905499 3.056792 2.425905 0.000000 30 H 2.808247 3.858500 4.114666 3.404733 0.000000 31 H 2.782838 2.606936 4.090237 4.365247 3.057552 32 H 2.490928 3.727512 4.752720 5.039987 2.486862 33 O 5.334599 4.530903 6.093211 5.679108 4.714586 34 H 6.226314 5.252658 6.766604 6.128531 5.404725 35 O 5.236245 5.487081 7.003425 7.013724 4.848252 36 H 6.143516 6.454911 7.971902 7.923796 5.637844 37 O 6.564372 6.534287 7.849481 7.007648 5.032319 31 32 33 34 35 31 H 0.000000 32 H 1.781365 0.000000 33 O 2.581964 3.812218 0.000000 34 H 3.512626 4.731896 0.971067 0.000000 35 O 2.920490 2.977203 2.532958 3.223011 0.000000 36 H 3.890381 3.807456 3.170471 3.664123 0.970531 37 O 4.179228 4.391569 2.616053 2.622734 2.621729 36 37 36 H 0.000000 37 O 2.633995 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.121885 -1.254569 -0.277506 2 8 0 3.550847 0.199862 -0.627863 3 6 0 2.953134 1.040745 0.373035 4 6 0 1.874398 1.888901 -0.291986 5 8 0 0.842450 1.052472 -0.830427 6 6 0 -0.404723 1.337617 -0.197738 7 7 0 -1.122673 0.083110 -0.008193 8 6 0 -2.484571 -0.084451 -0.072506 9 7 0 -3.388782 0.884862 -0.363777 10 6 0 -4.624884 0.443173 -0.354946 11 7 0 -4.964041 -0.864938 -0.082252 12 6 0 -4.051740 -1.930876 0.232973 13 8 0 -4.485123 -3.046832 0.461770 14 6 0 -2.701660 -1.429979 0.219836 15 7 0 -1.511228 -2.084077 0.456566 16 6 0 -0.594172 -1.154808 0.318808 17 1 0 0.472326 -1.302119 0.410982 18 1 0 -5.940559 -1.135620 -0.063841 19 7 0 -5.651540 1.310337 -0.592143 20 1 0 -5.396501 2.218520 -0.948477 21 1 0 -6.561523 0.963840 -0.851630 22 6 0 -0.052643 2.069439 1.099951 23 6 0 1.186243 2.857822 0.694847 24 8 0 0.731968 4.046964 0.049320 25 1 0 1.498826 4.488739 -0.348163 26 1 0 1.829896 3.109030 1.550342 27 1 0 0.185987 1.347245 1.887659 28 1 0 -0.862764 2.715062 1.446984 29 1 0 -1.025985 1.956831 -0.851594 30 1 0 2.333937 2.432838 -1.128269 31 1 0 2.525989 0.439879 1.182543 32 1 0 3.731659 1.691175 0.790270 33 8 0 2.854007 -1.997748 0.397101 34 1 0 2.689088 -2.849202 -0.039703 35 8 0 5.085213 -0.953316 0.985965 36 1 0 5.932676 -1.414332 0.880124 37 8 0 4.749418 -1.973140 -1.405826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4094011 0.1241106 0.0999409 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2205.1675907234 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.45D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.000981 -0.000814 0.002324 Ang= 0.30 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) = -1531.25350130 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.007637671 0.002902544 0.000035910 2 8 -0.000390046 -0.000721465 -0.000888473 3 6 0.001193293 0.000970671 0.001430519 4 6 -0.002569643 -0.000671334 -0.001628365 5 8 0.001997174 0.000105498 0.000169018 6 6 -0.003399577 -0.003840339 -0.001721469 7 7 0.000534617 0.005426516 0.002588273 8 6 -0.000648089 -0.000993958 -0.001322907 9 7 -0.000074083 0.000298192 0.001795030 10 6 -0.001730975 -0.002067289 -0.005466809 11 7 0.000303669 0.004428861 0.003531125 12 6 0.000096501 -0.000092450 -0.002518810 13 8 0.000015461 -0.000711985 0.001596883 14 6 -0.000255655 -0.001595298 0.001134212 15 7 0.000359334 0.004317941 -0.001119894 16 6 0.000048726 -0.004675634 -0.002363838 17 1 -0.000370189 -0.000013641 0.000111781 18 1 0.000209665 -0.000798093 -0.001535271 19 7 0.003693563 -0.001732709 0.003999652 20 1 -0.000710585 0.001319329 -0.000399731 21 1 -0.001684657 -0.000270385 0.000311991 22 6 0.001810174 -0.000522561 0.001372831 23 6 0.000564627 0.002711259 0.003349289 24 8 -0.000241185 -0.001241880 -0.001956655 25 1 0.000150184 0.000100627 0.000191491 26 1 -0.000015569 -0.000202162 -0.000852603 27 1 -0.000261781 -0.000266088 -0.000209619 28 1 0.000235453 0.000826048 -0.000259950 29 1 0.000923951 -0.000238576 0.000553182 30 1 0.000485446 0.000180688 0.000468095 31 1 -0.000331840 -0.000318366 0.000081750 32 1 -0.000221805 -0.000315704 -0.000934554 33 8 0.002627329 -0.002378908 -0.000788258 34 1 -0.000815071 -0.000219280 0.000342512 35 8 0.002350526 0.000884469 -0.000715660 36 1 -0.000491690 -0.000391468 -0.000343592 37 8 0.004250418 -0.000193072 0.001962916 ------------------------------------------------------------------- Cartesian Forces: Max 0.007637671 RMS 0.001916590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004681889 RMS 0.000868712 Search for a local minimum. Step number 10 out of a maximum of 215 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 9 10 DE= -5.68D-04 DEPred=-4.54D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 1.9135D+00 1.3164D+00 Trust test= 1.25D+00 RLast= 4.39D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00322 0.00493 0.00676 0.01004 Eigenvalues --- 0.01226 0.01340 0.01570 0.01623 0.01733 Eigenvalues --- 0.01823 0.02008 0.02012 0.02118 0.02155 Eigenvalues --- 0.02274 0.02401 0.02410 0.02647 0.03134 Eigenvalues --- 0.03143 0.03206 0.03651 0.04086 0.04564 Eigenvalues --- 0.04931 0.05161 0.05408 0.05631 0.05968 Eigenvalues --- 0.06184 0.06734 0.06973 0.07671 0.07863 Eigenvalues --- 0.08221 0.09050 0.11337 0.11978 0.13269 Eigenvalues --- 0.13588 0.14336 0.15438 0.15930 0.15973 Eigenvalues --- 0.15995 0.16006 0.16022 0.16099 0.16452 Eigenvalues --- 0.16465 0.17148 0.19442 0.20700 0.20888 Eigenvalues --- 0.21693 0.23158 0.23633 0.23788 0.24678 Eigenvalues --- 0.24983 0.25013 0.25125 0.25247 0.25946 Eigenvalues --- 0.27185 0.28345 0.29817 0.30331 0.31700 Eigenvalues --- 0.32952 0.34080 0.34116 0.34167 0.34292 Eigenvalues --- 0.34322 0.34368 0.34406 0.35952 0.38115 Eigenvalues --- 0.38767 0.39549 0.40718 0.41174 0.42104 Eigenvalues --- 0.43815 0.44349 0.45013 0.45292 0.45850 Eigenvalues --- 0.47260 0.48053 0.48277 0.48843 0.50183 Eigenvalues --- 0.51223 0.51479 0.52190 0.52894 0.53734 Eigenvalues --- 0.55417 0.61299 0.63105 0.81069 0.93357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.15277476D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.39230 0.12110 1.45116 -1.96455 Iteration 1 RMS(Cart)= 0.11770844 RMS(Int)= 0.01245508 Iteration 2 RMS(Cart)= 0.01258898 RMS(Int)= 0.00388967 Iteration 3 RMS(Cart)= 0.00051817 RMS(Int)= 0.00385446 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00385446 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00385446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02604 -0.00069 0.02065 -0.00835 0.01230 3.03834 R2 3.05582 0.00304 -0.02196 0.01385 -0.00811 3.04771 R3 3.05594 0.00210 -0.02087 0.01105 -0.00982 3.04612 R4 2.79222 -0.00468 0.00814 -0.00746 0.00067 2.79290 R5 2.71631 0.00029 -0.00687 0.00269 -0.00418 2.71212 R6 2.88163 -0.00005 -0.00460 0.00441 -0.00020 2.88143 R7 2.06905 0.00000 0.00054 -0.00011 0.00044 2.06949 R8 2.07289 -0.00024 0.00221 -0.00054 0.00167 2.07456 R9 2.70861 -0.00043 0.01043 -0.00393 0.00633 2.71494 R10 2.91913 0.00104 -0.00526 0.00425 -0.00099 2.91813 R11 2.07562 -0.00005 -0.00021 0.00043 0.00022 2.07584 R12 2.69711 -0.00063 0.00107 0.00058 0.00153 2.69864 R13 2.75483 -0.00278 0.00814 -0.00968 -0.00154 2.75330 R14 2.89290 0.00197 -0.01928 0.01242 -0.00681 2.88609 R15 2.06743 0.00019 -0.00036 0.00025 -0.00011 2.06732 R16 2.59587 0.00053 -0.00164 0.00223 0.00065 2.59652 R17 2.61758 0.00257 -0.01639 0.01051 -0.00578 2.61180 R18 2.56474 0.00140 0.00154 0.00111 0.00263 2.56737 R19 2.63414 0.00028 -0.00704 0.00427 -0.00285 2.63130 R20 2.48060 -0.00023 -0.01334 0.00521 -0.00815 2.47244 R21 2.60518 -0.00303 0.02749 -0.01838 0.00912 2.61430 R22 2.57881 0.00407 -0.00023 0.00501 0.00478 2.58359 R23 2.71745 0.00085 -0.03400 0.01491 -0.01906 2.69839 R24 1.91525 0.00006 -0.00137 0.00093 -0.00044 1.91481 R25 2.30324 -0.00012 0.00270 -0.00148 0.00122 2.30446 R26 2.72133 -0.00001 0.01357 -0.00571 0.00787 2.72920 R27 2.60550 0.00166 -0.01047 0.00693 -0.00363 2.60188 R28 2.48088 -0.00288 0.01386 -0.00946 0.00441 2.48529 R29 2.04197 -0.00007 0.00120 -0.00105 0.00015 2.04212 R30 1.90555 0.00093 0.00043 0.00090 0.00133 1.90688 R31 1.90428 0.00077 0.00246 -0.00033 0.00213 1.90641 R32 2.87865 0.00110 -0.01064 0.00866 -0.00176 2.87689 R33 2.06922 0.00013 0.00033 0.00016 0.00049 2.06971 R34 2.06453 -0.00025 0.00169 -0.00140 0.00029 2.06482 R35 2.69717 -0.00201 0.01735 -0.01111 0.00624 2.70341 R36 2.07807 0.00025 -0.00236 0.00174 -0.00062 2.07745 R37 1.83335 0.00002 -0.00016 0.00012 -0.00004 1.83331 R38 1.83505 0.00054 -0.00331 0.00291 -0.00039 1.83466 R39 1.83404 0.00032 -0.00360 0.00225 -0.00135 1.83269 A1 1.80195 0.00056 0.01735 0.00117 0.01873 1.82069 A2 1.78664 0.00099 0.00653 0.00574 0.01256 1.79920 A3 2.01095 -0.00062 -0.02834 0.00980 -0.01856 1.99239 A4 1.79952 -0.00123 -0.02388 0.00123 -0.02261 1.77691 A5 2.01314 0.00035 0.01088 -0.00801 0.00309 2.01623 A6 2.01997 0.00000 0.01683 -0.00851 0.00844 2.02841 A7 2.12619 0.00157 -0.02665 0.01527 -0.01138 2.11481 A8 1.89217 -0.00088 0.00774 -0.00701 0.00076 1.89293 A9 1.93479 0.00021 -0.00293 0.00783 0.00493 1.93972 A10 1.89295 -0.00027 0.02183 -0.01850 0.00336 1.89632 A11 1.93018 -0.00005 -0.00838 0.00067 -0.00780 1.92238 A12 1.91575 0.00119 -0.01461 0.01656 0.00178 1.91753 A13 1.89765 -0.00018 -0.00286 0.00030 -0.00282 1.89484 A14 1.92684 -0.00019 -0.02599 0.01532 -0.01053 1.91630 A15 1.96646 0.00042 0.00546 -0.00247 0.00352 1.96998 A16 1.88759 0.00018 0.00544 -0.00146 0.00357 1.89117 A17 1.86009 -0.00022 0.00481 -0.00333 0.00060 1.86069 A18 1.87988 0.00027 -0.00277 0.00456 0.00210 1.88198 A19 1.94138 -0.00046 0.01253 -0.01196 0.00039 1.94177 A20 1.92411 0.00116 -0.01637 0.01167 -0.00695 1.91717 A21 1.89237 -0.00005 -0.01921 0.01351 -0.00545 1.88692 A22 1.84451 -0.00052 0.00177 -0.00685 -0.00634 1.83817 A23 1.92235 0.00045 -0.00404 0.00838 0.00485 1.92720 A24 1.99812 0.00076 -0.00230 0.00576 0.00391 2.00203 A25 1.85991 -0.00011 0.00867 -0.00827 0.00007 1.85998 A26 1.94621 -0.00050 0.01401 -0.01111 0.00294 1.94915 A27 2.19833 -0.00020 0.01696 -0.00697 0.00948 2.20782 A28 2.22921 0.00107 -0.01909 0.01096 -0.00866 2.22054 A29 1.85492 -0.00086 0.00426 -0.00433 -0.00017 1.85475 A30 2.19377 -0.00059 0.01361 -0.00838 0.00515 2.19892 A31 1.83623 0.00034 -0.00436 0.00373 -0.00051 1.83572 A32 2.25319 0.00025 -0.00923 0.00465 -0.00465 2.24854 A33 1.96667 -0.00022 0.00447 -0.00281 0.00165 1.96831 A34 2.15588 -0.00024 0.00507 -0.00237 0.00260 2.15848 A35 2.08685 -0.00079 0.01658 -0.01014 0.00631 2.09316 A36 2.04009 0.00102 -0.02185 0.01244 -0.00954 2.03055 A37 2.20265 0.00133 -0.01047 0.00771 -0.00284 2.19981 A38 2.08754 0.00098 -0.02873 0.01790 -0.01099 2.07655 A39 1.99249 -0.00231 0.03893 -0.02573 0.01297 2.00547 A40 2.08778 -0.00186 0.02556 -0.01746 0.00803 2.09582 A41 1.91234 -0.00029 0.00772 -0.00435 0.00347 1.91581 A42 2.28305 0.00215 -0.03338 0.02183 -0.01159 2.27147 A43 2.07564 -0.00083 0.00247 -0.00282 -0.00029 2.07535 A44 1.93850 -0.00055 0.00758 -0.00539 0.00217 1.94067 A45 2.26904 0.00138 -0.01005 0.00821 -0.00187 2.26716 A46 1.82275 0.00058 -0.00686 0.00426 -0.00250 1.82025 A47 1.97234 0.00050 -0.00061 0.00166 0.00100 1.97334 A48 2.11595 -0.00030 0.00349 -0.00206 0.00104 2.11699 A49 2.19444 -0.00021 -0.00101 -0.00024 -0.00164 2.19280 A50 2.03025 -0.00170 0.00457 -0.02226 -0.04341 1.98683 A51 2.10091 0.00010 -0.02867 -0.00014 -0.05386 2.04705 A52 2.03430 0.00060 -0.03397 0.00308 -0.06619 1.96811 A53 1.78137 -0.00015 -0.00431 0.00141 -0.00413 1.77724 A54 1.92265 -0.00035 -0.00007 -0.00234 -0.00241 1.92023 A55 1.96192 0.00066 -0.00131 0.00578 0.00502 1.96695 A56 1.93415 0.00002 -0.00953 0.00434 -0.00468 1.92948 A57 1.96243 -0.00025 0.01836 -0.01132 0.00720 1.96963 A58 1.89954 0.00005 -0.00333 0.00214 -0.00133 1.89821 A59 1.77989 -0.00017 -0.00036 0.00095 0.00019 1.78007 A60 1.95567 0.00009 0.00150 -0.00156 -0.00017 1.95551 A61 1.96008 -0.00024 0.00854 -0.00667 0.00216 1.96224 A62 1.86776 -0.00015 0.00385 -0.00337 0.00040 1.86816 A63 1.96857 -0.00001 0.00273 -0.00093 0.00208 1.97065 A64 1.92604 0.00042 -0.01492 0.01071 -0.00428 1.92176 A65 1.88926 0.00034 -0.00807 0.00510 -0.00297 1.88629 A66 1.92674 -0.00050 -0.00780 -0.00468 -0.01248 1.91426 A67 1.92460 -0.00099 0.01304 -0.01577 -0.00273 1.92187 D1 0.96866 -0.00069 -0.05254 0.01057 -0.04169 0.92697 D2 -0.89643 0.00014 -0.03413 0.00712 -0.02721 -0.92364 D3 -3.10405 -0.00022 -0.04306 0.00752 -0.03561 -3.13966 D4 2.22827 -0.00072 -0.28326 -0.00335 -0.28627 1.94201 D5 -2.19959 0.00013 -0.27769 0.00356 -0.27437 -2.47396 D6 0.01919 -0.00058 -0.26713 -0.01163 -0.27886 -0.25967 D7 -2.35134 -0.00001 0.22906 -0.00911 0.21978 -2.13156 D8 2.06488 -0.00054 0.21531 -0.01250 0.20288 2.26776 D9 -0.14957 -0.00004 0.20847 0.00241 0.21098 0.06141 D10 -2.58929 0.00013 0.04860 0.01356 0.06224 -2.52705 D11 -0.46755 -0.00037 0.04145 0.01471 0.05614 -0.41141 D12 1.61462 -0.00064 0.04960 0.00821 0.05775 1.67237 D13 1.08696 0.00013 -0.03297 0.02560 -0.00703 1.07994 D14 -3.11885 -0.00002 -0.04114 0.03023 -0.01116 -3.13002 D15 -0.96573 -0.00019 -0.01800 0.01232 -0.00572 -0.97144 D16 -1.03760 0.00047 -0.02919 0.02004 -0.00875 -1.04635 D17 1.03977 0.00033 -0.03736 0.02467 -0.01288 1.02688 D18 -3.09030 0.00015 -0.01422 0.00676 -0.00744 -3.09773 D19 -3.13136 -0.00003 -0.01036 0.00863 -0.00149 -3.13285 D20 -1.05399 -0.00018 -0.01853 0.01326 -0.00563 -1.05962 D21 1.09913 -0.00035 0.00461 -0.00465 -0.00018 1.09895 D22 2.06272 0.00019 0.04909 0.00158 0.05029 2.11301 D23 -0.07819 -0.00007 0.05490 -0.00236 0.05183 -0.02636 D24 -2.16304 0.00045 0.03913 0.01106 0.04995 -2.11308 D25 -1.67233 0.00017 0.00202 -0.01644 -0.01471 -1.68704 D26 2.61903 0.00039 -0.00285 -0.01241 -0.01521 2.60383 D27 0.43955 -0.00006 0.00917 -0.02026 -0.01105 0.42849 D28 0.44351 0.00003 -0.02369 -0.00117 -0.02525 0.41825 D29 -1.54832 0.00025 -0.02856 0.00286 -0.02575 -1.57407 D30 2.55538 -0.00019 -0.01653 -0.00499 -0.02159 2.53379 D31 2.48796 -0.00002 -0.01765 -0.00405 -0.02218 2.46578 D32 0.49613 0.00020 -0.02252 -0.00003 -0.02267 0.47346 D33 -1.68335 -0.00025 -0.01049 -0.00787 -0.01852 -1.70187 D34 -2.47312 -0.00040 -0.05125 -0.00451 -0.05553 -2.52864 D35 -0.32325 0.00018 -0.06388 0.00584 -0.05751 -0.38076 D36 1.78114 -0.00048 -0.04830 -0.00696 -0.05514 1.72600 D37 -2.54574 0.00004 0.09822 0.00497 0.10266 -2.44308 D38 0.64272 -0.00011 0.05573 0.01591 0.07122 0.71394 D39 1.68327 0.00025 0.11091 0.00074 0.11200 1.79527 D40 -1.41146 0.00011 0.06842 0.01169 0.08056 -1.33090 D41 -0.47683 0.00047 0.08818 0.01736 0.10556 -0.37127 D42 2.71163 0.00033 0.04569 0.02831 0.07412 2.78575 D43 0.59129 -0.00030 0.04760 -0.00794 0.03993 0.63122 D44 -1.46386 -0.00009 0.06094 -0.01266 0.04849 -1.41537 D45 2.69768 -0.00036 0.06615 -0.01769 0.04847 2.74615 D46 2.67254 -0.00028 0.02349 0.00749 0.03111 2.70365 D47 0.61739 -0.00007 0.03683 0.00277 0.03968 0.65707 D48 -1.50426 -0.00033 0.04204 -0.00226 0.03966 -1.46460 D49 -1.49745 -0.00025 0.04376 -0.00776 0.03638 -1.46107 D50 2.73059 -0.00004 0.05711 -0.01248 0.04494 2.77553 D51 0.60894 -0.00031 0.06232 -0.01751 0.04492 0.65386 D52 0.03692 -0.00006 -0.01685 0.00474 -0.01284 0.02408 D53 -3.10524 -0.00003 -0.02132 0.00709 -0.01507 -3.12031 D54 3.13990 0.00010 0.01669 -0.00390 0.01298 -3.13030 D55 -0.00226 0.00013 0.01222 -0.00155 0.01074 0.00848 D56 3.10867 -0.00008 0.01789 -0.00313 0.01389 3.12256 D57 -0.06345 -0.00013 0.05817 -0.02457 0.03309 -0.03036 D58 0.00659 -0.00020 -0.01893 0.00625 -0.01271 -0.00612 D59 3.11766 -0.00026 0.02135 -0.01519 0.00649 3.12415 D60 -3.14112 0.00001 0.00490 -0.00174 0.00296 -3.13816 D61 0.00117 -0.00003 0.01053 -0.00467 0.00573 0.00691 D62 3.14153 -0.00008 -0.00354 -0.00267 -0.00631 3.13523 D63 -0.00240 -0.00002 -0.00288 -0.00322 -0.00612 -0.00851 D64 -0.00065 -0.00005 -0.00839 -0.00021 -0.00863 -0.00928 D65 3.13860 0.00001 -0.00773 -0.00077 -0.00844 3.13016 D66 -0.00267 0.00008 -0.00857 0.00544 -0.00305 -0.00573 D67 3.10904 -0.00004 -0.02506 0.00265 -0.02265 3.08639 D68 0.00402 -0.00006 0.00582 -0.00174 0.00401 0.00802 D69 3.10930 -0.00022 -0.01321 -0.00639 -0.01882 3.09048 D70 -3.10844 0.00009 0.02185 0.00133 0.02272 -3.08572 D71 -0.00315 -0.00008 0.00282 -0.00331 -0.00011 -0.00326 D72 0.21018 0.00055 0.09792 0.01098 0.09776 0.30794 D73 2.83240 -0.00132 -0.15606 -0.02767 -0.17277 2.65963 D74 -2.95934 0.00042 0.08254 0.00815 0.07974 -2.87960 D75 -0.33712 -0.00146 -0.17144 -0.03050 -0.19079 -0.52791 D76 3.13477 0.00002 0.01020 0.00044 0.01091 -3.13750 D77 -0.00301 -0.00002 -0.00266 -0.00319 -0.00594 -0.00895 D78 0.02778 0.00012 0.02846 0.00411 0.03335 0.06113 D79 -3.11001 0.00008 0.01560 0.00049 0.01650 -3.09351 D80 0.00135 0.00006 0.00347 0.00385 0.00756 0.00891 D81 -3.13740 -0.00001 0.00264 0.00456 0.00733 -3.13007 D82 -3.13587 0.00003 -0.01191 -0.00019 -0.01158 3.13574 D83 0.00857 -0.00004 -0.01274 0.00052 -0.01181 -0.00324 D84 0.00622 -0.00010 -0.00832 0.00686 -0.00138 0.00484 D85 -3.13804 -0.00004 -0.00755 0.00620 -0.00116 -3.13920 D86 -0.00783 0.00018 0.01669 -0.00802 0.00866 0.00083 D87 -3.11727 0.00024 -0.02602 0.01460 -0.01159 -3.12886 D88 -0.61322 0.00020 -0.01322 0.00361 -0.00915 -0.62237 D89 1.44268 0.00017 -0.01017 0.00095 -0.00909 1.43359 D90 -2.71919 0.00059 -0.02448 0.01144 -0.01288 -2.73207 D91 1.43367 -0.00027 -0.01996 0.00357 -0.01614 1.41753 D92 -2.79361 -0.00031 -0.01690 0.00090 -0.01608 -2.80969 D93 -0.67230 0.00012 -0.03122 0.01139 -0.01987 -0.69217 D94 -2.71926 -0.00037 -0.01805 0.00147 -0.01618 -2.73543 D95 -0.66335 -0.00040 -0.01500 -0.00119 -0.01612 -0.67947 D96 1.45796 0.00002 -0.02931 0.00930 -0.01991 1.43805 D97 -1.03974 -0.00021 0.00512 0.00216 0.00700 -1.03274 D98 -2.97683 0.00002 0.00271 0.00365 0.00664 -2.97019 D99 1.15844 -0.00013 0.00597 0.00046 0.00643 1.16487 Item Value Threshold Converged? Maximum Force 0.004682 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.686648 0.001800 NO RMS Displacement 0.121093 0.001200 NO Predicted change in Energy=-3.041102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.090905 -0.314471 0.206271 2 8 0 0.040511 0.286552 1.691728 3 6 0 1.306503 0.329332 2.366423 4 6 0 1.070226 0.081824 3.852319 5 8 0 0.501721 -1.223629 4.043771 6 6 0 1.350808 -2.003323 4.886669 7 7 0 1.293155 -3.386555 4.432639 8 6 0 1.254973 -4.506698 5.227463 9 7 0 1.237836 -4.521510 6.585869 10 6 0 1.205206 -5.733013 7.078821 11 7 0 1.183181 -6.877109 6.301366 12 6 0 1.201423 -6.923585 4.874310 13 8 0 1.174328 -7.997580 4.297335 14 6 0 1.234901 -5.581345 4.342267 15 7 0 1.248744 -5.149637 3.034917 16 6 0 1.282850 -3.838108 3.126419 17 1 0 1.291306 -3.148872 2.294150 18 1 0 1.203498 -7.781411 6.758040 19 7 0 1.249752 -5.920114 8.432402 20 1 0 1.025562 -5.093490 8.965943 21 1 0 0.812173 -6.751912 8.798968 22 6 0 2.729249 -1.354094 4.782275 23 6 0 2.372006 0.122378 4.681960 24 8 0 2.144935 0.590184 6.014687 25 1 0 1.766131 1.481666 5.960349 26 1 0 3.158032 0.721083 4.200019 27 1 0 3.234015 -1.690353 3.870300 28 1 0 3.367273 -1.578944 5.640330 29 1 0 0.977870 -1.996748 5.915097 30 1 0 0.343656 0.821577 4.214994 31 1 0 1.994223 -0.421749 1.963658 32 1 0 1.749213 1.323121 2.219525 33 8 0 0.580681 -1.777303 0.307035 34 1 0 -0.103690 -2.458772 0.208025 35 8 0 1.025311 0.504848 -0.619025 36 1 0 0.614322 0.970954 -1.363594 37 8 0 -1.463449 -0.280245 -0.340771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607820 0.000000 3 C 2.652073 1.435193 0.000000 4 C 3.846940 2.402161 1.524787 0.000000 5 O 3.988005 2.832925 2.423398 1.436684 0.000000 6 C 5.180433 4.143435 3.434368 2.344449 1.428057 7 N 5.405137 4.751150 4.251734 3.523651 2.335772 8 C 6.678212 6.078781 5.619198 4.793713 3.570301 9 N 7.756546 6.964457 6.429550 5.356405 4.228492 10 C 8.847172 8.161645 7.679126 6.651381 5.480964 11 N 9.046640 8.594911 8.211685 7.378167 6.125599 12 C 8.193967 7.966344 7.674982 7.080780 5.802489 13 O 8.795896 8.757944 8.548881 8.092321 6.811983 14 C 6.826726 6.548598 6.232590 5.686708 4.429034 15 N 5.759750 5.728537 5.519902 5.297943 4.121816 16 C 4.778126 4.540327 4.236238 3.992244 2.878749 17 H 3.782007 3.705340 3.478988 3.593628 2.718672 18 H 10.017801 9.597504 9.223939 8.383999 7.131918 19 N 10.044393 9.242383 8.709472 7.551996 6.471213 20 H 10.040786 9.101065 8.546321 7.275646 6.283153 21 H 10.774537 10.032363 9.579458 8.440135 7.298643 22 C 5.474842 4.412766 3.270239 2.383072 2.350380 23 C 5.127237 3.795301 2.557310 1.544208 2.391022 24 O 6.289283 4.817548 3.752445 2.467644 3.142385 25 H 6.307465 4.756804 3.802031 2.624430 3.548327 26 H 5.251475 4.024832 2.635090 2.210991 3.295801 27 H 5.135490 4.341981 3.171131 2.796948 2.777292 28 H 6.564060 5.489889 4.313555 3.351352 3.299490 29 H 6.046738 4.891722 4.255789 2.929854 2.079975 30 H 4.189190 2.597118 2.141634 1.098487 2.058439 31 H 2.729043 2.095860 1.095126 2.162036 2.682805 32 H 3.181342 2.067053 1.097811 2.160523 3.371950 33 O 1.612780 2.543355 3.034107 4.032995 3.778357 34 H 2.144339 3.123936 3.797479 4.594952 4.074929 35 O 1.611935 2.521321 3.003793 4.491534 5.000344 36 H 2.148054 3.183183 3.847573 5.310757 5.836819 37 O 1.477938 2.591178 3.920857 4.912495 4.896536 6 7 8 9 10 6 C 0.000000 7 N 1.456983 0.000000 8 C 2.528282 1.374017 0.000000 9 N 3.039952 2.434663 1.358595 0.000000 10 C 4.328662 3.537779 2.221228 1.308360 0.000000 11 N 5.077722 3.960834 2.603320 2.373347 1.383429 12 C 4.922546 3.565680 2.443140 2.949699 2.505463 13 O 6.025744 4.614541 3.613572 4.162269 3.586904 14 C 3.621057 2.197422 1.392423 2.481332 2.740914 15 N 3.652218 2.250346 2.284878 3.606095 4.085998 16 C 2.543529 1.382107 2.205034 3.526593 4.383854 17 H 2.834957 2.151657 3.232543 4.506200 5.438591 18 H 6.075363 4.972956 3.615116 3.264625 2.073364 19 N 5.284287 4.734861 3.502772 2.316445 1.367177 20 H 5.127904 4.851400 3.791199 2.457026 2.000623 21 H 6.176189 5.533697 4.241781 3.170755 2.037532 22 C 1.527251 2.513067 3.508646 3.938248 5.174144 23 C 2.367141 3.679496 4.793087 5.145572 6.433660 24 O 2.937573 4.363812 5.233541 5.222882 6.480609 25 H 3.670208 5.124176 6.054660 6.058754 7.322377 26 H 3.340649 4.517142 5.657470 6.071592 7.331875 27 H 2.162736 2.638231 3.700040 4.401647 5.545609 28 H 2.194136 3.004653 3.633732 3.753297 4.898987 29 H 1.093979 2.056368 2.617150 2.625251 3.919899 30 H 3.073363 4.319409 5.499646 5.913475 7.204611 31 H 3.385167 3.921407 5.280693 6.224548 7.415994 32 H 4.282244 5.223687 6.578659 7.313425 8.584738 33 O 4.649433 4.485300 5.666999 6.883769 7.867322 34 H 4.920642 4.545253 5.588803 6.836043 7.722804 35 O 6.058840 6.382324 7.703879 8.787488 9.909596 36 H 6.960928 7.283200 8.594017 9.682453 10.796605 37 O 6.181841 6.327200 7.500529 8.559416 9.586695 11 12 13 14 15 11 N 0.000000 12 C 1.427929 0.000000 13 O 2.296013 1.219467 0.000000 14 C 2.349415 1.444230 2.417412 0.000000 15 N 3.695694 2.555876 3.116091 1.376854 0.000000 16 C 4.396106 3.547101 4.322503 2.125902 1.315159 17 H 5.474415 4.573157 5.247514 3.180391 2.133918 18 H 1.013274 2.069856 2.470354 3.267604 4.559597 19 N 2.337004 3.697203 4.628211 4.104168 5.452200 20 H 3.210313 4.485714 5.500161 4.654053 5.935490 21 H 2.528110 3.947648 4.684821 4.627214 5.998514 22 C 5.933099 5.775981 6.840238 4.505145 4.432979 23 C 7.282074 7.145129 8.216818 5.825878 5.636365 24 O 7.534429 7.658159 8.811417 6.458554 6.528992 25 H 8.386015 8.493917 9.642197 7.265433 7.266362 26 H 8.127006 7.919845 8.942016 6.590847 6.282372 27 H 6.084278 5.703174 6.648743 4.399889 4.075023 28 H 5.768689 5.817463 6.914588 4.717116 4.901651 29 H 4.899927 5.040530 6.218178 3.922906 4.278962 30 H 8.020444 7.820359 8.858574 6.465905 6.153630 31 H 7.819538 7.167587 7.969410 5.731996 4.904718 32 H 9.177450 8.680791 9.566779 7.241699 6.543082 33 O 7.893227 6.908657 7.413957 5.584070 4.388654 34 H 7.635873 6.588786 7.002442 5.351098 4.130515 35 O 10.119784 9.240637 9.822632 7.854940 6.736053 36 H 10.984867 10.078685 10.620468 8.710602 7.563797 37 O 9.728373 8.856217 9.382279 7.570574 6.516305 16 17 18 19 20 16 C 0.000000 17 H 1.080642 0.000000 18 H 5.361399 6.433850 0.000000 19 N 5.699939 6.734957 2.504008 0.000000 20 H 5.978481 6.954493 3.483018 1.009075 0.000000 21 H 6.394498 7.451451 2.319137 1.008828 1.680410 22 C 3.317267 3.388167 6.895069 6.029999 5.864190 23 C 4.392200 4.191733 8.255023 7.199791 6.882639 24 O 5.356777 5.343372 8.457096 7.002190 6.501312 25 H 6.046877 5.925231 9.314369 7.820744 7.267374 26 H 5.045310 4.700379 9.091539 8.103092 7.814777 27 H 2.995540 2.895798 7.040101 6.530004 6.513385 28 H 3.970943 4.239249 6.663467 5.579007 5.375439 29 H 3.355644 3.812727 5.850110 4.669426 4.347384 30 H 4.876449 4.511336 9.012093 8.003620 7.617384 31 H 3.678257 2.835581 8.819068 8.522377 8.473221 32 H 5.261011 4.495995 10.187660 9.555823 9.338669 33 O 3.562146 2.516906 8.834742 9.145060 9.282872 34 H 3.513130 2.602724 8.540605 9.025136 9.215101 35 O 5.740727 4.680493 11.095716 11.102200 11.100135 36 H 6.613185 5.550709 11.954579 11.993837 11.985238 37 O 5.676438 4.770797 10.666452 10.776740 10.769282 21 22 23 24 25 21 H 0.000000 22 C 6.996102 0.000000 23 C 8.163253 1.522385 0.000000 24 O 7.964599 2.374969 1.430583 0.000000 25 H 8.761256 3.218228 1.961894 0.970148 0.000000 26 H 9.082899 2.197553 1.099341 2.082432 2.369523 27 H 7.468365 1.095243 2.165143 3.314414 4.072431 28 H 6.577623 1.092653 2.191695 2.517811 3.468920 29 H 5.563789 2.182572 2.820451 2.839749 3.566899 30 H 8.865104 3.278171 2.195710 2.556765 2.346362 31 H 9.390935 3.058452 2.797849 4.178225 4.432669 32 H 10.458168 3.833489 2.809491 3.885492 3.744221 33 O 9.844453 4.982291 5.094860 6.374102 6.632204 34 H 9.647496 5.492688 5.727783 6.933237 7.218900 35 O 11.891366 5.960965 5.482728 6.728074 6.692619 36 H 12.765558 6.902931 6.352814 7.544985 7.431529 37 O 11.427850 6.706523 6.332507 7.360022 7.296480 26 27 28 29 30 26 H 0.000000 27 H 2.435059 0.000000 28 H 2.721839 1.778532 0.000000 29 H 3.883453 3.060272 2.441168 0.000000 30 H 2.816210 3.844839 4.115380 3.351945 0.000000 31 H 2.768001 2.604174 4.091733 4.373496 3.055937 32 H 2.503912 3.743090 4.768858 5.027301 2.491794 33 O 5.295280 4.443490 6.020670 5.626391 4.699203 34 H 6.056924 5.014280 6.506275 5.826999 5.197751 35 O 5.274319 5.463636 7.000464 6.996784 4.892107 36 H 6.122636 6.429540 7.945795 7.868848 5.587147 37 O 6.555876 6.464339 7.797182 6.931255 5.023408 31 32 33 34 35 31 H 0.000000 32 H 1.780469 0.000000 33 O 2.565156 3.825665 0.000000 34 H 3.410711 4.667129 0.970859 0.000000 35 O 2.909918 3.041540 2.502698 3.277453 0.000000 36 H 3.861910 3.775015 3.216372 3.840383 0.969819 37 O 4.157632 4.409886 2.615206 2.626042 2.624447 36 37 36 H 0.000000 37 O 2.632261 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.074769 -1.289917 -0.336681 2 8 0 3.555773 0.190996 -0.686858 3 6 0 3.014496 1.048023 0.329165 4 6 0 1.893928 1.878738 -0.286637 5 8 0 0.845563 1.013236 -0.751287 6 6 0 -0.380527 1.342565 -0.097381 7 7 0 -1.126685 0.109121 0.113955 8 6 0 -2.482326 -0.061118 -0.031584 9 7 0 -3.368598 0.890063 -0.425990 10 6 0 -4.599021 0.447700 -0.472669 11 7 0 -4.959515 -0.851079 -0.161071 12 6 0 -4.075372 -1.890396 0.259752 13 8 0 -4.511748 -3.002736 0.503424 14 6 0 -2.720983 -1.391009 0.304976 15 7 0 -1.552189 -2.037124 0.639917 16 6 0 -0.623625 -1.114242 0.514620 17 1 0 0.433717 -1.257583 0.685704 18 1 0 -5.940085 -1.105871 -0.178046 19 7 0 -5.619134 1.301043 -0.789449 20 1 0 -5.314299 2.153055 -1.235974 21 1 0 -6.436799 0.902588 -1.225788 22 6 0 0.027291 2.069228 1.182518 23 6 0 1.247038 2.854342 0.720492 24 8 0 0.765035 4.041469 0.084119 25 1 0 1.515272 4.474876 -0.352331 26 1 0 1.924999 3.116287 1.545298 27 1 0 0.306821 1.342982 1.953224 28 1 0 -0.766176 2.709936 1.574685 29 1 0 -0.998812 1.974734 -0.741489 30 1 0 2.298187 2.414296 -1.156364 31 1 0 2.631792 0.465907 1.174138 32 1 0 3.812236 1.708818 0.692688 33 8 0 2.830764 -1.979031 0.423998 34 1 0 2.454204 -2.679343 -0.133077 35 8 0 5.105140 -1.038065 0.877089 36 1 0 5.982946 -1.379312 0.645666 37 8 0 4.603462 -2.035840 -1.497881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4060702 0.1244032 0.1006332 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2206.5387857131 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.43D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 0.002159 -0.001270 0.004396 Ang= 0.58 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) = -1531.25363553 A.U. after 13 cycles NFock= 13 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 -0.011428313 0.003510970 0.001263953 2 8 -0.000592669 -0.001230523 -0.001886956 3 6 0.002200369 0.001347889 0.002449740 4 6 -0.003691099 -0.001784690 -0.002176223 5 8 0.002126071 0.001888126 0.000850655 6 6 -0.004556223 -0.005433781 -0.002069556 7 7 -0.000513019 0.006744965 0.003687679 8 6 0.000079619 -0.001180630 -0.001076610 9 7 -0.000261152 0.002362939 0.000460761 10 6 0.000113744 -0.005298294 -0.010615514 11 7 0.000739658 0.007729208 0.008516370 12 6 -0.002342407 -0.000053253 -0.007753338 13 8 0.000996680 -0.000633167 0.002329255 14 6 -0.000011169 -0.003231886 0.002438338 15 7 0.000077679 0.006426123 -0.001558774 16 6 0.001700180 -0.007187980 -0.003672635 17 1 -0.000489120 -0.000058106 0.000166098 18 1 0.000360210 -0.001417243 -0.002131584 19 7 0.000091032 -0.002032899 0.008355068 20 1 0.000857843 0.003581706 0.000293573 21 1 -0.001131636 -0.002725701 0.000736090 22 6 0.003135615 -0.000633004 0.001072275 23 6 0.000711184 0.003772710 0.005392783 24 8 -0.000145343 -0.001898550 -0.003499707 25 1 0.000174312 0.000175324 0.000328742 26 1 -0.000027008 -0.000339292 -0.001196362 27 1 -0.000121880 -0.000416756 -0.000036765 28 1 -0.000007802 0.001292053 -0.000068922 29 1 0.000989442 -0.000239098 0.000641597 30 1 0.000625567 0.000254286 0.000495059 31 1 -0.000559601 -0.000143157 -0.000320642 32 1 -0.000709879 -0.000540456 -0.000811696 33 8 0.004233031 -0.002865988 -0.001003920 34 1 -0.000877036 -0.001027102 0.000214615 35 8 0.004389955 0.000762249 -0.001282427 36 1 -0.000780124 -0.000354682 -0.000993045 37 8 0.004643287 0.000877688 0.002462026 ------------------------------------------------------------------- Cartesian Forces: Max 0.011428313 RMS 0.003079461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009446985 RMS 0.001434980 Search for a local minimum. Step number 11 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.34D-04 DEPred=-3.04D-04 R= 4.41D-01 Trust test= 4.41D-01 RLast= 7.59D-01 DXMaxT set to 1.32D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00333 0.00509 0.00688 0.01042 Eigenvalues --- 0.01235 0.01342 0.01573 0.01624 0.01808 Eigenvalues --- 0.01851 0.02013 0.02017 0.02118 0.02187 Eigenvalues --- 0.02274 0.02392 0.02411 0.02982 0.03145 Eigenvalues --- 0.03199 0.03637 0.03785 0.04054 0.04536 Eigenvalues --- 0.04919 0.05139 0.05414 0.05645 0.05989 Eigenvalues --- 0.06204 0.06701 0.06988 0.07719 0.07872 Eigenvalues --- 0.08219 0.09096 0.11315 0.12005 0.13220 Eigenvalues --- 0.13565 0.14320 0.15414 0.15884 0.15919 Eigenvalues --- 0.15930 0.15997 0.16009 0.16072 0.16274 Eigenvalues --- 0.16479 0.17099 0.19467 0.20683 0.21049 Eigenvalues --- 0.21686 0.23155 0.23631 0.23795 0.24604 Eigenvalues --- 0.24997 0.25009 0.25121 0.25226 0.25807 Eigenvalues --- 0.27195 0.28192 0.29668 0.30273 0.31541 Eigenvalues --- 0.32852 0.34080 0.34116 0.34167 0.34293 Eigenvalues --- 0.34320 0.34361 0.34403 0.35940 0.38059 Eigenvalues --- 0.38737 0.39518 0.40413 0.41178 0.42085 Eigenvalues --- 0.43783 0.44345 0.45014 0.45292 0.46063 Eigenvalues --- 0.47250 0.48056 0.48281 0.48768 0.50179 Eigenvalues --- 0.51223 0.51599 0.52156 0.52896 0.53729 Eigenvalues --- 0.55867 0.61129 0.62954 0.80868 0.93361 RFO step: Lambda=-9.52939467D-04 EMin= 1.10600170D-03 Quartic linear search produced a step of -0.36844. Iteration 1 RMS(Cart)= 0.05724508 RMS(Int)= 0.00076699 Iteration 2 RMS(Cart)= 0.00137696 RMS(Int)= 0.00051641 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00051641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03834 -0.00096 -0.00453 0.00061 -0.00392 3.03442 R2 3.04771 0.00488 0.00299 0.00544 0.00843 3.05614 R3 3.04612 0.00387 0.00362 0.00338 0.00700 3.05312 R4 2.79290 -0.00520 -0.00025 -0.00393 -0.00418 2.78872 R5 2.71212 0.00095 0.00154 0.00146 0.00301 2.71513 R6 2.88143 0.00005 0.00007 0.00003 0.00010 2.88153 R7 2.06949 -0.00014 -0.00016 -0.00005 -0.00021 2.06928 R8 2.07456 -0.00067 -0.00062 -0.00081 -0.00143 2.07313 R9 2.71494 -0.00116 -0.00233 -0.00234 -0.00465 2.71028 R10 2.91813 0.00163 0.00037 0.00407 0.00443 2.92256 R11 2.07584 -0.00008 -0.00008 -0.00003 -0.00011 2.07572 R12 2.69864 -0.00007 -0.00056 -0.00078 -0.00133 2.69731 R13 2.75330 -0.00294 0.00057 -0.00764 -0.00707 2.74622 R14 2.88609 0.00295 0.00251 0.00563 0.00813 2.89422 R15 2.06732 0.00026 0.00004 0.00035 0.00039 2.06771 R16 2.59652 0.00054 -0.00024 0.00123 0.00099 2.59750 R17 2.61180 0.00393 0.00213 0.00433 0.00646 2.61826 R18 2.56737 0.00111 -0.00097 0.00160 0.00063 2.56800 R19 2.63130 0.00058 0.00105 0.00128 0.00234 2.63364 R20 2.47244 0.00175 0.00300 0.00080 0.00380 2.47624 R21 2.61430 -0.00507 -0.00336 -0.00682 -0.01018 2.60412 R22 2.58359 0.00945 -0.00176 0.01224 0.01048 2.59407 R23 2.69839 0.00453 0.00702 0.00429 0.01132 2.70971 R24 1.91481 0.00031 0.00016 0.00049 0.00065 1.91546 R25 2.30446 -0.00057 -0.00045 -0.00025 -0.00070 2.30375 R26 2.72920 -0.00105 -0.00290 -0.00031 -0.00321 2.72599 R27 2.60188 0.00242 0.00134 0.00280 0.00414 2.60602 R28 2.48529 -0.00442 -0.00162 -0.00433 -0.00596 2.47933 R29 2.04212 -0.00017 -0.00006 0.00004 -0.00001 2.04211 R30 1.90688 0.00290 -0.00049 0.00410 0.00361 1.91049 R31 1.90641 0.00301 -0.00078 0.00434 0.00356 1.90997 R32 2.87689 0.00126 0.00065 0.00280 0.00342 2.88031 R33 2.06971 0.00010 -0.00018 0.00030 0.00012 2.06983 R34 2.06482 -0.00032 -0.00011 -0.00056 -0.00067 2.06415 R35 2.70341 -0.00352 -0.00230 -0.00425 -0.00654 2.69687 R36 2.07745 0.00032 0.00023 0.00069 0.00092 2.07837 R37 1.83331 0.00007 0.00001 -0.00000 0.00001 1.83332 R38 1.83466 0.00132 0.00015 0.00128 0.00142 1.83608 R39 1.83269 0.00092 0.00050 0.00068 0.00117 1.83387 A1 1.82069 0.00091 -0.00690 0.00849 0.00156 1.82225 A2 1.79920 0.00204 -0.00463 0.00886 0.00421 1.80341 A3 1.99239 -0.00162 0.00684 -0.00728 -0.00044 1.99196 A4 1.77691 -0.00322 0.00833 -0.01599 -0.00765 1.76926 A5 2.01623 0.00152 -0.00114 0.00409 0.00293 2.01916 A6 2.02841 0.00037 -0.00311 0.00224 -0.00087 2.02754 A7 2.11481 0.00345 0.00419 0.00685 0.01104 2.12585 A8 1.89293 -0.00065 -0.00028 -0.00203 -0.00230 1.89063 A9 1.93972 0.00002 -0.00182 0.00020 -0.00161 1.93810 A10 1.89632 -0.00062 -0.00124 -0.00395 -0.00518 1.89114 A11 1.92238 0.00035 0.00287 -0.00049 0.00238 1.92476 A12 1.91753 0.00106 -0.00066 0.00578 0.00512 1.92265 A13 1.89484 -0.00014 0.00104 0.00055 0.00157 1.89640 A14 1.91630 -0.00000 0.00388 -0.00280 0.00105 1.91735 A15 1.96998 0.00054 -0.00130 0.00280 0.00146 1.97144 A16 1.89117 0.00007 -0.00132 0.00212 0.00082 1.89199 A17 1.86069 -0.00034 -0.00022 0.00041 0.00028 1.86097 A18 1.88198 0.00034 -0.00077 0.00305 0.00225 1.88423 A19 1.94177 -0.00062 -0.00014 -0.00561 -0.00575 1.93602 A20 1.91717 0.00158 0.00256 0.00271 0.00551 1.92268 A21 1.88692 0.00076 0.00201 -0.00068 0.00128 1.88820 A22 1.83817 -0.00070 0.00234 -0.00140 0.00103 1.83920 A23 1.92720 0.00014 -0.00179 0.00271 0.00090 1.92809 A24 2.00203 0.00038 -0.00144 0.00239 0.00091 2.00294 A25 1.85998 -0.00012 -0.00002 0.00035 0.00034 1.86032 A26 1.94915 -0.00040 -0.00108 -0.00317 -0.00427 1.94488 A27 2.20782 -0.00079 -0.00349 -0.00031 -0.00376 2.20406 A28 2.22054 0.00198 0.00319 0.00298 0.00622 2.22677 A29 1.85475 -0.00119 0.00006 -0.00261 -0.00252 1.85222 A30 2.19892 -0.00117 -0.00190 -0.00283 -0.00473 2.19419 A31 1.83572 0.00048 0.00019 0.00172 0.00190 1.83762 A32 2.24854 0.00069 0.00171 0.00111 0.00282 2.25137 A33 1.96831 -0.00005 -0.00061 0.00019 -0.00043 1.96788 A34 2.15848 -0.00095 -0.00096 -0.00202 -0.00298 2.15551 A35 2.09316 -0.00083 -0.00233 -0.00176 -0.00406 2.08911 A36 2.03055 0.00178 0.00351 0.00354 0.00708 2.03763 A37 2.19981 0.00180 0.00105 0.00403 0.00510 2.20490 A38 2.07655 0.00152 0.00405 0.00585 0.00993 2.08647 A39 2.00547 -0.00332 -0.00478 -0.01041 -0.01516 1.99031 A40 2.09582 -0.00229 -0.00296 -0.00539 -0.00838 2.08743 A41 1.91581 -0.00078 -0.00128 -0.00167 -0.00297 1.91285 A42 2.27147 0.00309 0.00427 0.00720 0.01143 2.28290 A43 2.07535 -0.00070 0.00011 -0.00163 -0.00151 2.07384 A44 1.94067 -0.00090 -0.00080 -0.00182 -0.00262 1.93805 A45 2.26716 0.00160 0.00069 0.00346 0.00414 2.27130 A46 1.82025 0.00096 0.00092 0.00108 0.00200 1.82226 A47 1.97334 0.00064 -0.00037 0.00164 0.00127 1.97461 A48 2.11699 -0.00038 -0.00038 -0.00131 -0.00167 2.11532 A49 2.19280 -0.00027 0.00061 -0.00032 0.00031 2.19310 A50 1.98683 -0.00171 0.01600 -0.01918 0.00036 1.98720 A51 2.04705 0.00039 0.01985 -0.01299 0.01031 2.05735 A52 1.96811 0.00150 0.02439 -0.00794 0.02114 1.98925 A53 1.77724 -0.00039 0.00152 -0.00005 0.00156 1.77880 A54 1.92023 -0.00036 0.00089 -0.00276 -0.00187 1.91836 A55 1.96695 0.00089 -0.00185 0.00544 0.00355 1.97050 A56 1.92948 0.00019 0.00172 -0.00033 0.00138 1.93086 A57 1.96963 -0.00042 -0.00265 -0.00358 -0.00626 1.96337 A58 1.89821 0.00006 0.00049 0.00110 0.00160 1.89981 A59 1.78007 0.00011 -0.00007 0.00144 0.00142 1.78150 A60 1.95551 -0.00005 0.00006 -0.00024 -0.00018 1.95533 A61 1.96224 -0.00031 -0.00080 -0.00198 -0.00281 1.95943 A62 1.86816 -0.00033 -0.00015 -0.00268 -0.00284 1.86533 A63 1.97065 -0.00013 -0.00077 -0.00148 -0.00226 1.96839 A64 1.92176 0.00065 0.00158 0.00451 0.00610 1.92787 A65 1.88629 0.00060 0.00109 0.00236 0.00346 1.88975 A66 1.91426 0.00026 0.00460 -0.00502 -0.00043 1.91384 A67 1.92187 -0.00103 0.00101 -0.00752 -0.00652 1.91536 D1 0.92697 -0.00117 0.01536 -0.00970 0.00562 0.93259 D2 -0.92364 0.00134 0.01003 0.00193 0.01199 -0.91166 D3 -3.13966 0.00038 0.01312 -0.00286 0.01026 -3.12940 D4 1.94201 -0.00079 0.10547 -0.09097 0.01447 1.95647 D5 -2.47396 0.00061 0.10109 -0.08422 0.01691 -2.45706 D6 -0.25967 -0.00040 0.10274 -0.09089 0.01185 -0.24782 D7 -2.13156 -0.00015 -0.08098 0.05854 -0.02241 -2.15397 D8 2.26776 -0.00071 -0.07475 0.05185 -0.02291 2.24485 D9 0.06141 -0.00042 -0.07773 0.05748 -0.02027 0.04113 D10 -2.52705 0.00012 -0.02293 0.02653 0.00360 -2.52345 D11 -0.41141 0.00015 -0.02068 0.02473 0.00404 -0.40737 D12 1.67237 -0.00041 -0.02128 0.02302 0.00174 1.67411 D13 1.07994 0.00045 0.00259 0.01903 0.02159 1.10153 D14 -3.13002 0.00037 0.00411 0.01945 0.02360 -3.10642 D15 -0.97144 0.00000 0.00211 0.01571 0.01782 -0.95362 D16 -1.04635 0.00063 0.00322 0.02038 0.02358 -1.02278 D17 1.02688 0.00055 0.00475 0.02080 0.02558 1.05246 D18 -3.09773 0.00017 0.00274 0.01706 0.01981 -3.07792 D19 -3.13285 -0.00008 0.00055 0.01639 0.01690 -3.11595 D20 -1.05962 -0.00016 0.00207 0.01681 0.01891 -1.04071 D21 1.09895 -0.00053 0.00007 0.01307 0.01313 1.11209 D22 2.11301 0.00036 -0.01853 0.01416 -0.00436 2.10865 D23 -0.02636 -0.00009 -0.01910 0.01215 -0.00692 -0.03328 D24 -2.11308 0.00064 -0.01841 0.01691 -0.00149 -2.11457 D25 -1.68704 0.00000 0.00542 -0.00953 -0.00410 -1.69114 D26 2.60383 0.00034 0.00560 -0.00711 -0.00151 2.60231 D27 0.42849 -0.00024 0.00407 -0.01140 -0.00732 0.42117 D28 0.41825 0.00010 0.00930 -0.01105 -0.00174 0.41651 D29 -1.57407 0.00044 0.00949 -0.00863 0.00084 -1.57322 D30 2.53379 -0.00014 0.00796 -0.01291 -0.00496 2.52882 D31 2.46578 -0.00002 0.00817 -0.01016 -0.00197 2.46381 D32 0.47346 0.00032 0.00835 -0.00774 0.00062 0.47408 D33 -1.70187 -0.00026 0.00682 -0.01203 -0.00519 -1.70706 D34 -2.52864 -0.00010 0.02046 -0.00932 0.01114 -2.51751 D35 -0.38076 0.00036 0.02119 -0.00766 0.01350 -0.36726 D36 1.72600 -0.00046 0.02032 -0.01083 0.00949 1.73549 D37 -2.44308 0.00007 -0.03783 0.09032 0.05253 -2.39055 D38 0.71394 0.00019 -0.02624 0.08361 0.05741 0.77135 D39 1.79527 0.00020 -0.04126 0.09111 0.04980 1.84507 D40 -1.33090 0.00032 -0.02968 0.08439 0.05468 -1.27622 D41 -0.37127 0.00056 -0.03889 0.09334 0.05444 -0.31684 D42 2.78575 0.00068 -0.02731 0.08662 0.05931 2.84506 D43 0.63122 -0.00067 -0.01471 -0.00034 -0.01505 0.61617 D44 -1.41537 -0.00054 -0.01787 0.00122 -0.01664 -1.43201 D45 2.74615 -0.00097 -0.01786 -0.00194 -0.01979 2.72636 D46 2.70365 0.00001 -0.01146 -0.00079 -0.01225 2.69141 D47 0.65707 0.00014 -0.01462 0.00078 -0.01384 0.64323 D48 -1.46460 -0.00029 -0.01461 -0.00238 -0.01698 -1.48158 D49 -1.46107 -0.00018 -0.01340 -0.00103 -0.01444 -1.47551 D50 2.77553 -0.00006 -0.01656 0.00054 -0.01603 2.75949 D51 0.65386 -0.00048 -0.01655 -0.00262 -0.01918 0.63468 D52 0.02408 -0.00014 0.00473 -0.00346 0.00129 0.02537 D53 -3.12031 -0.00028 0.00555 -0.00549 0.00010 -3.12021 D54 -3.13030 -0.00021 -0.00478 0.00215 -0.00266 -3.13297 D55 0.00848 -0.00036 -0.00396 0.00012 -0.00385 0.00464 D56 3.12256 0.00023 -0.00512 0.00158 -0.00350 3.11906 D57 -0.03036 -0.00028 -0.01219 0.00251 -0.00965 -0.04001 D58 -0.00612 0.00033 0.00468 -0.00405 0.00062 -0.00550 D59 3.12415 -0.00017 -0.00239 -0.00312 -0.00553 3.11862 D60 -3.13816 -0.00003 -0.00109 0.00045 -0.00062 -3.13878 D61 0.00691 0.00015 -0.00211 0.00297 0.00086 0.00776 D62 3.13523 0.00021 0.00232 0.00012 0.00245 3.13768 D63 -0.00851 0.00028 0.00225 0.00362 0.00588 -0.00264 D64 -0.00928 0.00006 0.00318 -0.00200 0.00120 -0.00808 D65 3.13016 0.00013 0.00311 0.00150 0.00462 3.13479 D66 -0.00573 -0.00010 0.00113 -0.00013 0.00098 -0.00475 D67 3.08639 0.00003 0.00835 -0.00598 0.00238 3.08877 D68 0.00802 -0.00016 -0.00148 -0.00373 -0.00518 0.00284 D69 3.09048 -0.00031 0.00693 -0.01553 -0.00862 3.08186 D70 -3.08572 -0.00021 -0.00837 0.00207 -0.00627 -3.09199 D71 -0.00326 -0.00036 0.00004 -0.00973 -0.00971 -0.01297 D72 0.30794 -0.00109 -0.03602 -0.00478 -0.03940 0.26854 D73 2.65963 -0.00023 0.06366 -0.05453 0.00772 2.66735 D74 -2.87960 -0.00104 -0.02938 -0.01037 -0.03834 -2.91795 D75 -0.52791 -0.00019 0.07029 -0.06011 0.00878 -0.51913 D76 -3.13750 -0.00046 -0.00402 -0.00643 -0.01036 3.13533 D77 -0.00895 0.00033 0.00219 0.00432 0.00651 -0.00243 D78 0.06113 -0.00045 -0.01229 0.00448 -0.00779 0.05334 D79 -3.09351 0.00034 -0.00608 0.01524 0.00908 -3.08442 D80 0.00891 -0.00029 -0.00279 -0.00163 -0.00442 0.00449 D81 -3.13007 -0.00037 -0.00270 -0.00588 -0.00860 -3.13867 D82 3.13574 0.00054 0.00426 0.01041 0.01473 -3.13271 D83 -0.00324 0.00047 0.00435 0.00616 0.01056 0.00732 D84 0.00484 -0.00009 0.00051 -0.00595 -0.00545 -0.00061 D85 -3.13920 -0.00001 0.00043 -0.00196 -0.00153 -3.14074 D86 0.00083 -0.00015 -0.00319 0.00610 0.00292 0.00375 D87 -3.12886 0.00038 0.00427 0.00513 0.00942 -3.11944 D88 -0.62237 0.00038 0.00337 0.00702 0.01036 -0.61202 D89 1.43359 0.00023 0.00335 0.00634 0.00967 1.44326 D90 -2.73207 0.00074 0.00474 0.00924 0.01396 -2.71811 D91 1.41753 -0.00016 0.00595 0.00368 0.00961 1.42714 D92 -2.80969 -0.00030 0.00593 0.00299 0.00893 -2.80076 D93 -0.69217 0.00021 0.00732 0.00590 0.01322 -0.67895 D94 -2.73543 -0.00023 0.00596 0.00234 0.00827 -2.72716 D95 -0.67947 -0.00037 0.00594 0.00165 0.00759 -0.67188 D96 1.43805 0.00013 0.00733 0.00455 0.01188 1.44993 D97 -1.03274 -0.00018 -0.00258 -0.00318 -0.00574 -1.03847 D98 -2.97019 -0.00011 -0.00245 -0.00330 -0.00577 -2.97597 D99 1.16487 -0.00013 -0.00237 -0.00251 -0.00487 1.15999 Item Value Threshold Converged? Maximum Force 0.009447 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.300821 0.001800 NO RMS Displacement 0.057442 0.001200 NO Predicted change in Energy=-6.296609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.152876 -0.309492 0.233348 2 8 0 0.024368 0.288923 1.712840 3 6 0 1.302224 0.320059 2.368937 4 6 0 1.082993 0.072787 3.857538 5 8 0 0.533022 -1.236532 4.058053 6 6 0 1.397126 -2.011102 4.889144 7 7 0 1.356639 -3.388219 4.426745 8 6 0 1.280944 -4.509920 5.217579 9 7 0 1.202837 -4.520331 6.574222 10 6 0 1.145080 -5.732239 7.069210 11 7 0 1.156487 -6.871704 6.294301 12 6 0 1.234184 -6.925295 4.863493 13 8 0 1.242088 -8.006806 4.300941 14 6 0 1.297291 -5.585791 4.331843 15 7 0 1.377319 -5.150663 3.025692 16 6 0 1.407889 -3.842318 3.118754 17 1 0 1.450493 -3.152543 2.287990 18 1 0 1.161825 -7.780878 6.742400 19 7 0 1.125738 -5.910783 8.430135 20 1 0 0.912978 -5.070121 8.949861 21 1 0 0.677560 -6.741513 8.791469 22 6 0 2.769747 -1.339693 4.785310 23 6 0 2.392412 0.133172 4.678265 24 8 0 2.169750 0.601474 6.007847 25 1 0 1.783682 1.490034 5.956753 26 1 0 3.167276 0.736381 4.182945 27 1 0 3.280859 -1.674188 3.876150 28 1 0 3.409859 -1.545588 5.646114 29 1 0 1.031922 -2.017034 5.920566 30 1 0 0.354043 0.806583 4.227288 31 1 0 1.976001 -0.436672 1.953675 32 1 0 1.747242 1.310393 2.211691 33 8 0 0.493041 -1.789726 0.317956 34 1 0 -0.206218 -2.457411 0.221702 35 8 0 0.967365 0.478380 -0.623747 36 1 0 0.548015 0.933939 -1.370986 37 8 0 -1.533679 -0.242613 -0.283071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605744 0.000000 3 C 2.659773 1.436784 0.000000 4 C 3.848150 2.401485 1.524841 0.000000 5 O 3.994776 2.843548 2.422347 1.434221 0.000000 6 C 5.193691 4.154935 3.434351 2.346376 1.427356 7 N 5.416805 4.760420 4.241328 3.518159 2.333246 8 C 6.673979 6.073802 5.607487 4.784360 3.552317 9 N 7.731482 6.939074 6.412775 5.337740 4.190834 10 C 8.821558 8.136405 7.664697 6.634532 5.445462 11 N 9.028411 8.575900 8.194582 7.359971 6.094643 12 C 8.193353 7.964623 7.663068 7.071630 5.788125 13 O 8.817022 8.774977 8.548271 8.093314 6.811635 14 C 6.836665 6.556812 6.223512 5.682464 4.424379 15 N 5.794447 5.757009 5.510515 5.297455 4.135097 16 C 4.821039 4.577978 4.230694 3.997425 2.904788 17 H 3.856849 3.769393 3.476709 3.605730 2.765136 18 H 9.995890 9.576637 9.207176 8.367120 7.101378 19 N 10.009827 9.207140 8.694405 7.530842 6.427677 20 H 9.988856 9.048947 8.515522 7.239486 6.226600 21 H 10.737874 9.998033 9.565821 8.422751 7.261606 22 C 5.506669 4.430527 3.278302 2.387677 2.354248 23 C 5.141180 3.798110 2.560554 1.546550 2.391251 24 O 6.290412 4.811178 3.751461 2.466653 3.139878 25 H 6.304436 4.748541 3.804348 2.627976 3.550122 26 H 5.264654 4.022376 2.634838 2.211444 3.293521 27 H 5.188732 4.374751 3.188057 2.807647 2.788411 28 H 6.596898 5.504328 4.320030 3.351485 3.300552 29 H 6.055072 4.902811 4.260181 2.937013 2.080153 30 H 4.177816 2.588263 2.142247 1.098426 2.057910 31 H 2.740040 2.096035 1.095016 2.163725 2.674018 32 H 3.185642 2.064109 1.097054 2.163726 3.371974 33 O 1.617239 2.546790 3.051638 4.042974 3.780999 34 H 2.148613 3.133531 3.821041 4.613379 4.093240 35 O 1.615640 2.526812 3.015518 4.501087 5.004881 36 H 2.147383 3.193781 3.864285 5.325903 5.846849 37 O 1.475729 2.587219 3.923275 4.908267 4.909632 6 7 8 9 10 6 C 0.000000 7 N 1.453239 0.000000 8 C 2.522986 1.374540 0.000000 9 N 3.028773 2.432486 1.358929 0.000000 10 C 4.320078 3.538616 2.222849 1.310370 0.000000 11 N 5.065356 3.957587 2.598623 2.368429 1.378040 12 C 4.916961 3.566042 2.441639 2.951513 2.509285 13 O 6.026482 4.621719 3.615238 4.162313 3.584184 14 C 3.619248 2.200421 1.393662 2.484429 2.745504 15 N 3.650985 2.251575 2.285653 3.608300 4.091724 16 C 2.547106 1.385523 2.206099 3.527323 4.387137 17 H 2.841080 2.153747 3.233220 4.505991 5.441339 18 H 6.064672 4.969473 3.610877 3.265139 2.074610 19 N 5.274446 4.737486 3.508137 2.320283 1.372723 20 H 5.106997 4.846050 3.791985 2.455596 2.007267 21 H 6.174358 5.545858 4.256379 3.182098 2.050216 22 C 1.531554 2.514339 3.528984 3.971381 5.210585 23 C 2.373388 3.679168 4.804635 5.163800 6.455656 24 O 2.945164 4.367915 5.247937 5.242956 6.503257 25 H 3.680647 5.130364 6.066182 6.069855 7.335298 26 H 3.343772 4.511116 5.670308 6.100020 7.366332 27 H 2.165206 2.635086 3.720278 4.438276 5.587930 28 H 2.200182 3.016267 3.674668 3.818563 4.968146 29 H 1.094185 2.053556 2.602054 2.592870 3.890365 30 H 3.076593 4.317563 5.486805 5.882565 7.173455 31 H 3.380962 3.900169 5.265693 6.214781 7.409599 32 H 4.280615 5.209222 6.567255 7.302424 8.576523 33 O 4.664991 4.492564 5.659200 6.863008 7.845253 34 H 4.955292 4.581628 5.602073 6.826096 7.709661 35 O 6.064172 6.372566 7.687819 8.766602 9.888627 36 H 6.970185 7.276579 8.577993 9.659409 10.771783 37 O 6.202336 6.358548 7.509271 8.532869 9.558649 11 12 13 14 15 11 N 0.000000 12 C 1.433918 0.000000 13 O 2.295488 1.219095 0.000000 14 C 2.350455 1.442534 2.421841 0.000000 15 N 3.700615 2.558773 3.130830 1.379047 0.000000 16 C 4.395962 3.546694 4.332207 2.126856 1.312007 17 H 5.474406 4.573146 5.259208 3.181431 2.131207 18 H 1.013617 2.065805 2.453204 3.263057 4.558332 19 N 2.342243 3.709707 4.632179 4.114735 5.463431 20 H 3.218229 4.499250 5.508619 4.662586 5.942885 21 H 2.546010 3.971473 4.699414 4.648443 6.022013 22 C 5.956744 5.793360 6.857021 4.516980 4.422511 23 C 7.294338 7.155261 8.229511 5.833167 5.628528 24 O 7.546995 7.670533 8.824769 6.469345 6.527501 25 H 8.392018 8.503818 9.655309 7.276277 7.270152 26 H 8.147641 7.931032 8.953412 6.594610 6.261028 27 H 6.113475 5.721700 6.666264 4.409403 4.053717 28 H 5.819394 5.855537 6.946658 4.744839 4.898408 29 H 4.870628 5.024873 6.208439 3.915417 4.280097 30 H 7.992031 7.807775 8.858322 6.462438 6.162768 31 H 7.805272 7.149795 7.959598 5.712246 4.871278 32 H 9.163155 8.667286 9.561921 7.228752 6.522629 33 O 7.872951 6.898208 7.421409 5.582850 4.405641 34 H 7.630164 6.601740 7.038008 5.379643 4.198042 35 O 10.095488 9.219295 9.814601 7.838424 6.721056 36 H 10.956957 10.055203 10.610815 8.694283 7.552543 37 O 9.718212 8.877298 9.434020 7.606666 6.596269 16 17 18 19 20 16 C 0.000000 17 H 1.080635 0.000000 18 H 5.357576 6.430131 0.000000 19 N 5.706919 6.740868 2.519326 0.000000 20 H 5.979486 6.953168 3.504713 1.010988 0.000000 21 H 6.412363 7.468156 2.348078 1.010711 1.695306 22 C 3.300787 3.356108 6.921306 6.073086 5.891279 23 C 4.382451 4.170917 8.270863 7.225675 6.892714 24 O 5.354864 5.333601 8.474627 7.026161 6.511675 25 H 6.052225 5.926580 9.324899 7.830875 7.263088 26 H 5.019206 4.654237 9.116816 8.148085 7.843520 27 H 2.963520 2.838666 7.070881 6.582709 6.548417 28 H 3.958586 4.206949 6.718210 5.658879 5.437967 29 H 3.364991 3.828863 5.823589 4.633360 4.302571 30 H 4.894050 4.542880 8.984586 7.961310 7.559812 31 H 3.643979 2.786374 8.805233 8.522521 8.458456 32 H 5.242934 4.473441 10.174539 9.549906 9.317183 33 O 3.590898 2.579732 8.809918 9.120902 9.243761 34 H 3.593914 2.738146 8.528209 9.004346 9.179303 35 O 5.733132 4.679234 11.068572 11.082385 11.065387 36 H 6.611337 5.558948 11.922744 11.968540 11.945786 37 O 5.760478 4.897277 10.651217 10.729427 10.702242 21 22 23 24 25 21 H 0.000000 22 C 7.043167 0.000000 23 C 8.192707 1.524195 0.000000 24 O 7.993412 2.371228 1.427120 0.000000 25 H 8.775960 3.217446 1.961162 0.970154 0.000000 26 H 9.129955 2.197944 1.099827 2.084112 2.372492 27 H 7.524314 1.095305 2.167781 3.310185 4.072191 28 H 6.660056 1.092300 2.188644 2.505712 3.457737 29 H 5.539707 2.183491 2.831542 2.856371 3.586917 30 H 8.826674 3.279256 2.193584 2.551323 2.345639 31 H 9.391080 3.076302 2.814518 4.189462 4.446775 32 H 10.453271 3.833013 2.808217 3.884827 3.749545 33 O 9.816041 5.034200 5.130053 6.395627 6.649707 34 H 9.621616 5.561670 5.772777 6.962863 7.241051 35 O 11.868324 5.984302 5.501023 6.740839 6.707666 36 H 12.735966 6.928599 6.374674 7.562257 7.451971 37 O 11.378600 6.738809 6.338001 7.348708 7.276149 26 27 28 29 30 26 H 0.000000 27 H 2.432666 0.000000 28 H 2.721597 1.779312 0.000000 29 H 3.893631 3.058578 2.439707 0.000000 30 H 2.814458 3.852761 4.108989 3.361476 0.000000 31 H 2.786545 2.632491 4.113362 4.373220 3.057081 32 H 2.496363 3.745681 4.766150 5.033807 2.501491 33 O 5.335812 4.521728 6.079202 5.633054 4.694999 34 H 6.105097 5.111568 6.582680 5.848416 5.197333 35 O 5.292491 5.498625 7.026619 7.004234 4.900655 36 H 6.143754 6.465539 7.973575 7.880935 5.603081 37 O 6.557645 6.521372 7.828892 6.943773 5.000764 31 32 33 34 35 31 H 0.000000 32 H 1.780769 0.000000 33 O 2.589499 3.843175 0.000000 34 H 3.441685 4.687473 0.971612 0.000000 35 O 2.915094 3.056167 2.501219 3.272759 0.000000 36 H 3.869249 3.796767 3.205292 3.821881 0.970441 37 O 4.166359 4.404555 2.619615 2.631022 2.625093 36 37 36 H 0.000000 37 O 2.627029 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.069082 -1.296729 -0.380124 2 8 0 3.551875 0.191671 -0.689277 3 6 0 3.009175 1.033852 0.340557 4 6 0 1.890126 1.873053 -0.266576 5 8 0 0.831327 1.018384 -0.719870 6 6 0 -0.387545 1.350438 -0.055463 7 7 0 -1.129478 0.121723 0.171912 8 6 0 -2.479112 -0.059935 -0.014765 9 7 0 -3.349853 0.877337 -0.473042 10 6 0 -4.579788 0.431885 -0.549864 11 7 0 -4.946697 -0.851563 -0.207617 12 6 0 -4.076759 -1.883028 0.277571 13 8 0 -4.535798 -2.978904 0.550570 14 6 0 -2.727176 -1.379879 0.357401 15 7 0 -1.567229 -2.006710 0.761602 16 6 0 -0.638977 -1.088016 0.636256 17 1 0 0.412732 -1.222592 0.844987 18 1 0 -5.924228 -1.117580 -0.240596 19 7 0 -5.587354 1.280079 -0.936836 20 1 0 -5.260119 2.133189 -1.369521 21 1 0 -6.398322 0.876886 -1.385504 22 6 0 0.032529 2.091024 1.217615 23 6 0 1.260235 2.860060 0.743807 24 8 0 0.786040 4.046700 0.108436 25 1 0 1.535977 4.476226 -0.332357 26 1 0 1.947872 3.111890 1.564389 27 1 0 0.305322 1.370114 1.995796 28 1 0 -0.749105 2.748817 1.604239 29 1 0 -1.013408 1.979325 -0.695804 30 1 0 2.291204 2.407041 -1.138662 31 1 0 2.626208 0.437343 1.175167 32 1 0 3.810320 1.684396 0.712696 33 8 0 2.819789 -2.011860 0.356975 34 1 0 2.454837 -2.705368 -0.217382 35 8 0 5.090001 -1.087333 0.854450 36 1 0 5.962866 -1.441898 0.621757 37 8 0 4.607972 -2.004864 -1.557374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4017813 0.1242983 0.1009124 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2204.6827509197 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.45D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000093 0.000287 0.001041 Ang= 0.12 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) = -1531.25446232 A.U. after 11 cycles NFock= 11 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 -0.005165400 0.001168052 0.000827058 2 8 -0.000497961 -0.000870329 -0.001212240 3 6 0.001054900 0.000973873 0.001463955 4 6 -0.001949074 -0.001144207 -0.001323258 5 8 0.001131980 0.001666899 0.000188978 6 6 -0.002376686 -0.003163460 -0.001048289 7 7 -0.000001588 0.003436662 0.002544981 8 6 -0.000382735 -0.000985803 -0.000274259 9 7 -0.000374093 0.001183038 0.000155369 10 6 0.000178457 -0.002945773 -0.004665220 11 7 -0.000153245 0.004114319 0.005105526 12 6 0.000259490 -0.000040412 -0.004378569 13 8 -0.000020714 -0.000012754 0.001326875 14 6 -0.000047549 -0.001846716 0.001728031 15 7 -0.000734596 0.003748049 -0.000861694 16 6 0.001749234 -0.003962206 -0.001787711 17 1 -0.000595422 -0.000097248 -0.000324985 18 1 0.000266895 -0.000702271 -0.001100451 19 7 0.000527906 -0.001249361 0.003308681 20 1 0.000261152 0.001052227 -0.000371606 21 1 -0.000788975 -0.000290123 0.000019362 22 6 0.001376247 -0.000217585 -0.000167433 23 6 0.000449325 0.001857128 0.003161542 24 8 -0.000235006 -0.000973821 -0.001972507 25 1 0.000178368 0.000155494 0.000189844 26 1 -0.000095431 -0.000173256 -0.000630504 27 1 0.000081863 -0.000219473 0.000059117 28 1 -0.000114305 0.000687847 0.000008816 29 1 0.000610103 -0.000443477 0.000290533 30 1 0.000366759 0.000298691 0.000170166 31 1 -0.000427719 -0.000117851 -0.000163573 32 1 -0.000331015 -0.000274172 -0.000451326 33 8 0.002008362 -0.001118742 -0.000909998 34 1 -0.000226186 -0.000545961 0.000755199 35 8 0.002224429 0.000764557 -0.000374756 36 1 -0.000357295 -0.000360461 -0.000619351 37 8 0.002149526 0.000648625 0.001333697 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165400 RMS 0.001595775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003184942 RMS 0.000705006 Search for a local minimum. Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -8.27D-04 DEPred=-6.30D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.2139D+00 5.6465D-01 Trust test= 1.31D+00 RLast= 1.88D-01 DXMaxT set to 1.32D+00 ITU= 1 0 1 1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00349 0.00553 0.00699 0.01040 Eigenvalues --- 0.01235 0.01338 0.01567 0.01625 0.01842 Eigenvalues --- 0.01849 0.01982 0.02014 0.02032 0.02143 Eigenvalues --- 0.02303 0.02399 0.02416 0.03073 0.03089 Eigenvalues --- 0.03185 0.03635 0.03761 0.04001 0.04549 Eigenvalues --- 0.04925 0.05101 0.05430 0.05650 0.05940 Eigenvalues --- 0.06194 0.06701 0.07017 0.07634 0.07830 Eigenvalues --- 0.08171 0.09059 0.11246 0.12045 0.13159 Eigenvalues --- 0.13543 0.14300 0.14412 0.15516 0.15908 Eigenvalues --- 0.15949 0.15994 0.16005 0.16029 0.16157 Eigenvalues --- 0.16498 0.17088 0.19330 0.20339 0.21035 Eigenvalues --- 0.21376 0.22331 0.23221 0.23661 0.23913 Eigenvalues --- 0.24990 0.25013 0.25076 0.25194 0.25349 Eigenvalues --- 0.27322 0.28034 0.29065 0.30223 0.31536 Eigenvalues --- 0.32261 0.34080 0.34117 0.34169 0.34292 Eigenvalues --- 0.34305 0.34358 0.34395 0.35955 0.37644 Eigenvalues --- 0.38510 0.39129 0.39586 0.41208 0.42068 Eigenvalues --- 0.43655 0.44189 0.45015 0.45290 0.46081 Eigenvalues --- 0.46960 0.47700 0.48077 0.48673 0.50014 Eigenvalues --- 0.51204 0.51364 0.51774 0.52893 0.53553 Eigenvalues --- 0.53893 0.59687 0.62206 0.79564 0.93341 RFO step: Lambda=-6.65708681D-04 EMin= 1.07239733D-03 Quartic linear search produced a step of 0.56106. Iteration 1 RMS(Cart)= 0.08296415 RMS(Int)= 0.00182150 Iteration 2 RMS(Cart)= 0.00322021 RMS(Int)= 0.00010166 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00010155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03442 -0.00121 -0.00220 0.00039 -0.00181 3.03260 R2 3.05614 0.00223 0.00473 0.00303 0.00775 3.06389 R3 3.05312 0.00202 0.00393 0.00241 0.00634 3.05946 R4 2.78872 -0.00245 -0.00234 -0.00283 -0.00518 2.78355 R5 2.71513 -0.00002 0.00169 0.00021 0.00189 2.71702 R6 2.88153 -0.00053 0.00006 -0.00192 -0.00186 2.87967 R7 2.06928 -0.00012 -0.00012 -0.00037 -0.00049 2.06879 R8 2.07313 -0.00032 -0.00080 -0.00087 -0.00168 2.07146 R9 2.71028 -0.00080 -0.00261 -0.00185 -0.00447 2.70582 R10 2.92256 0.00063 0.00248 0.00306 0.00554 2.92810 R11 2.07572 0.00001 -0.00006 0.00015 0.00008 2.07581 R12 2.69731 0.00024 -0.00074 0.00171 0.00097 2.69828 R13 2.74622 -0.00147 -0.00397 -0.00644 -0.01040 2.73582 R14 2.89422 0.00156 0.00456 0.00440 0.00897 2.90319 R15 2.06771 0.00007 0.00022 0.00001 0.00023 2.06794 R16 2.59750 0.00043 0.00055 0.00168 0.00224 2.59974 R17 2.61826 0.00232 0.00362 0.00415 0.00781 2.62607 R18 2.56800 0.00010 0.00035 0.00012 0.00047 2.56847 R19 2.63364 0.00008 0.00131 0.00014 0.00142 2.63506 R20 2.47624 0.00062 0.00213 -0.00018 0.00194 2.47818 R21 2.60412 -0.00318 -0.00571 -0.00747 -0.01318 2.59093 R22 2.59407 0.00300 0.00588 0.00913 0.01501 2.60908 R23 2.70971 0.00237 0.00635 0.00423 0.01059 2.72030 R24 1.91546 0.00014 0.00036 0.00042 0.00078 1.91624 R25 2.30375 -0.00060 -0.00039 -0.00067 -0.00107 2.30269 R26 2.72599 -0.00085 -0.00180 -0.00101 -0.00280 2.72319 R27 2.60602 0.00131 0.00233 0.00228 0.00458 2.61060 R28 2.47933 -0.00263 -0.00334 -0.00430 -0.00763 2.47171 R29 2.04211 0.00016 -0.00001 0.00065 0.00064 2.04274 R30 1.91049 0.00063 0.00203 0.00230 0.00432 1.91481 R31 1.90997 0.00059 0.00200 0.00262 0.00462 1.91458 R32 2.88031 0.00085 0.00192 0.00254 0.00446 2.88477 R33 2.06983 0.00006 0.00007 0.00025 0.00031 2.07014 R34 2.06415 -0.00019 -0.00037 -0.00054 -0.00092 2.06323 R35 2.69687 -0.00192 -0.00367 -0.00383 -0.00750 2.68936 R36 2.07837 0.00012 0.00051 0.00037 0.00088 2.07925 R37 1.83332 0.00006 0.00001 0.00005 0.00006 1.83338 R38 1.83608 0.00046 0.00080 0.00069 0.00149 1.83757 R39 1.83387 0.00046 0.00066 0.00052 0.00118 1.83505 A1 1.82225 -0.00028 0.00088 0.00567 0.00660 1.82885 A2 1.80341 0.00108 0.00236 0.00886 0.01126 1.81467 A3 1.99196 -0.00096 -0.00025 -0.01292 -0.01320 1.97876 A4 1.76926 -0.00152 -0.00429 -0.01950 -0.02376 1.74550 A5 2.01916 0.00134 0.00164 0.01164 0.01329 2.03245 A6 2.02754 0.00025 -0.00049 0.00578 0.00534 2.03288 A7 2.12585 0.00009 0.00619 -0.00112 0.00507 2.13092 A8 1.89063 -0.00047 -0.00129 -0.00025 -0.00155 1.88908 A9 1.93810 -0.00029 -0.00090 -0.00631 -0.00722 1.93088 A10 1.89114 0.00003 -0.00291 0.00191 -0.00100 1.89014 A11 1.92476 -0.00002 0.00134 -0.00215 -0.00085 1.92391 A12 1.92265 0.00086 0.00287 0.00619 0.00905 1.93169 A13 1.89640 -0.00008 0.00088 0.00078 0.00163 1.89803 A14 1.91735 -0.00013 0.00059 -0.00195 -0.00136 1.91599 A15 1.97144 0.00009 0.00082 0.00085 0.00168 1.97312 A16 1.89199 0.00017 0.00046 0.00111 0.00157 1.89356 A17 1.86097 -0.00008 0.00016 -0.00033 -0.00019 1.86078 A18 1.88423 0.00014 0.00126 0.00279 0.00405 1.88828 A19 1.93602 -0.00018 -0.00323 -0.00242 -0.00564 1.93037 A20 1.92268 0.00106 0.00309 0.00228 0.00534 1.92801 A21 1.88820 0.00049 0.00072 0.00482 0.00554 1.89374 A22 1.83920 -0.00082 0.00058 -0.00435 -0.00380 1.83540 A23 1.92809 0.00034 0.00050 0.00415 0.00464 1.93273 A24 2.00294 0.00069 0.00051 0.00658 0.00708 2.01002 A25 1.86032 -0.00044 0.00019 -0.00643 -0.00623 1.85409 A26 1.94488 -0.00021 -0.00240 -0.00412 -0.00650 1.93838 A27 2.20406 -0.00033 -0.00211 -0.00015 -0.00234 2.20172 A28 2.22677 0.00102 0.00349 0.00314 0.00655 2.23332 A29 1.85222 -0.00069 -0.00142 -0.00268 -0.00408 1.84814 A30 2.19419 -0.00063 -0.00265 -0.00230 -0.00495 2.18924 A31 1.83762 0.00028 0.00107 0.00196 0.00303 1.84065 A32 2.25137 0.00036 0.00158 0.00035 0.00192 2.25329 A33 1.96788 -0.00024 -0.00024 -0.00072 -0.00098 1.96690 A34 2.15551 -0.00005 -0.00167 0.00055 -0.00112 2.15439 A35 2.08911 -0.00057 -0.00228 -0.00107 -0.00334 2.08576 A36 2.03763 0.00063 0.00397 0.00056 0.00453 2.04216 A37 2.20490 0.00066 0.00286 0.00184 0.00468 2.20959 A38 2.08647 0.00091 0.00557 0.00474 0.01026 2.09673 A39 1.99031 -0.00158 -0.00851 -0.00726 -0.01580 1.97450 A40 2.08743 -0.00111 -0.00470 -0.00332 -0.00806 2.07937 A41 1.91285 -0.00049 -0.00167 -0.00192 -0.00359 1.90925 A42 2.28290 0.00161 0.00642 0.00529 0.01166 2.29456 A43 2.07384 -0.00023 -0.00085 -0.00014 -0.00097 2.07287 A44 1.93805 -0.00050 -0.00147 -0.00199 -0.00350 1.93455 A45 2.27130 0.00072 0.00232 0.00214 0.00447 2.27577 A46 1.82226 0.00067 0.00112 0.00168 0.00282 1.82507 A47 1.97461 0.00024 0.00071 0.00106 0.00168 1.97629 A48 2.11532 0.00016 -0.00094 0.00178 0.00066 2.11598 A49 2.19310 -0.00041 0.00017 -0.00330 -0.00331 2.18980 A50 1.98720 -0.00113 0.00020 -0.02290 -0.02334 1.96386 A51 2.05735 -0.00000 0.00578 -0.01898 -0.01381 2.04354 A52 1.98925 0.00061 0.01186 -0.01466 -0.00370 1.98555 A53 1.77880 0.00007 0.00087 -0.00079 0.00007 1.77887 A54 1.91836 -0.00012 -0.00105 0.00168 0.00063 1.91900 A55 1.97050 0.00025 0.00199 0.00174 0.00373 1.97423 A56 1.93086 0.00004 0.00078 0.00267 0.00344 1.93430 A57 1.96337 -0.00032 -0.00351 -0.00591 -0.00941 1.95397 A58 1.89981 0.00006 0.00090 0.00070 0.00159 1.90141 A59 1.78150 -0.00017 0.00080 0.00001 0.00078 1.78227 A60 1.95533 -0.00001 -0.00010 0.00003 -0.00006 1.95527 A61 1.95943 -0.00012 -0.00158 -0.00229 -0.00387 1.95556 A62 1.86533 0.00010 -0.00159 -0.00034 -0.00193 1.86340 A63 1.96839 -0.00010 -0.00127 -0.00163 -0.00289 1.96550 A64 1.92787 0.00028 0.00342 0.00390 0.00733 1.93519 A65 1.88975 0.00035 0.00194 0.00237 0.00431 1.89405 A66 1.91384 0.00057 -0.00024 0.00048 0.00024 1.91408 A67 1.91536 -0.00049 -0.00366 -0.00576 -0.00941 1.90594 D1 0.93259 -0.00097 0.00315 -0.02749 -0.02430 0.90829 D2 -0.91166 0.00040 0.00673 -0.01118 -0.00448 -0.91614 D3 -3.12940 -0.00011 0.00576 -0.01685 -0.01110 -3.14050 D4 1.95647 -0.00083 0.00812 -0.12440 -0.11623 1.84024 D5 -2.45706 -0.00026 0.00949 -0.11970 -0.11021 -2.56727 D6 -0.24782 -0.00026 0.00665 -0.11991 -0.11332 -0.36114 D7 -2.15397 -0.00042 -0.01257 0.06684 0.05420 -2.09977 D8 2.24485 0.00005 -0.01285 0.06436 0.05157 2.29642 D9 0.04113 -0.00066 -0.01138 0.06081 0.04944 0.09057 D10 -2.52345 0.00063 0.00202 0.03642 0.03843 -2.48502 D11 -0.40737 0.00011 0.00227 0.02968 0.03195 -0.37542 D12 1.67411 -0.00014 0.00097 0.02807 0.02905 1.70316 D13 1.10153 -0.00033 0.01211 -0.02507 -0.01295 1.08858 D14 -3.10642 -0.00046 0.01324 -0.02626 -0.01303 -3.11945 D15 -0.95362 -0.00052 0.01000 -0.02798 -0.01798 -0.97160 D16 -1.02278 0.00035 0.01323 -0.01581 -0.00257 -1.02534 D17 1.05246 0.00022 0.01435 -0.01700 -0.00265 1.04982 D18 -3.07792 0.00016 0.01111 -0.01872 -0.00760 -3.08552 D19 -3.11595 -0.00008 0.00948 -0.01935 -0.00987 -3.12582 D20 -1.04071 -0.00022 0.01061 -0.02054 -0.00995 -1.05066 D21 1.11209 -0.00028 0.00737 -0.02226 -0.01490 1.09719 D22 2.10865 -0.00016 -0.00245 0.01316 0.01072 2.11937 D23 -0.03328 -0.00014 -0.00388 0.01347 0.00959 -0.02369 D24 -2.11457 0.00005 -0.00084 0.01503 0.01420 -2.10037 D25 -1.69114 0.00029 -0.00230 -0.00519 -0.00749 -1.69863 D26 2.60231 0.00027 -0.00085 -0.00481 -0.00566 2.59665 D27 0.42117 0.00001 -0.00411 -0.00825 -0.01236 0.40882 D28 0.41651 0.00013 -0.00098 -0.00731 -0.00829 0.40822 D29 -1.57322 0.00011 0.00047 -0.00693 -0.00646 -1.57968 D30 2.52882 -0.00016 -0.00279 -0.01037 -0.01316 2.51566 D31 2.46381 0.00014 -0.00110 -0.00546 -0.00656 2.45725 D32 0.47408 0.00013 0.00035 -0.00508 -0.00473 0.46935 D33 -1.70706 -0.00014 -0.00291 -0.00852 -0.01143 -1.71849 D34 -2.51751 -0.00036 0.00625 -0.02143 -0.01517 -2.53268 D35 -0.36726 0.00025 0.00757 -0.01351 -0.00593 -0.37319 D36 1.73549 -0.00030 0.00532 -0.01878 -0.01348 1.72201 D37 -2.39055 -0.00013 0.02947 0.05406 0.08358 -2.30697 D38 0.77135 -0.00021 0.03221 0.03081 0.06302 0.83436 D39 1.84507 0.00015 0.02794 0.05222 0.08017 1.92524 D40 -1.27622 0.00006 0.03068 0.02896 0.05960 -1.21662 D41 -0.31684 0.00029 0.03054 0.05798 0.08854 -0.22830 D42 2.84506 0.00020 0.03328 0.03472 0.06797 2.91303 D43 0.61617 -0.00032 -0.00844 0.00780 -0.00065 0.61552 D44 -1.43201 -0.00036 -0.00934 0.00444 -0.00490 -1.43691 D45 2.72636 -0.00053 -0.01110 0.00112 -0.00999 2.71637 D46 2.69141 0.00012 -0.00687 0.01456 0.00768 2.69909 D47 0.64323 0.00008 -0.00776 0.01119 0.00343 0.64666 D48 -1.48158 -0.00009 -0.00953 0.00788 -0.00166 -1.48324 D49 -1.47551 -0.00012 -0.00810 0.00769 -0.00042 -1.47594 D50 2.75949 -0.00016 -0.00900 0.00433 -0.00467 2.75482 D51 0.63468 -0.00032 -0.01076 0.00101 -0.00976 0.62491 D52 0.02537 -0.00019 0.00072 -0.01603 -0.01525 0.01012 D53 -3.12021 -0.00020 0.00006 -0.01582 -0.01570 -3.13591 D54 -3.13297 -0.00010 -0.00149 0.00321 0.00171 -3.13125 D55 0.00464 -0.00011 -0.00216 0.00342 0.00126 0.00590 D56 3.11906 0.00038 -0.00196 0.02567 0.02375 -3.14037 D57 -0.04001 -0.00030 -0.00541 -0.00155 -0.00696 -0.04697 D58 -0.00550 0.00031 0.00035 0.00614 0.00650 0.00100 D59 3.11862 -0.00038 -0.00310 -0.02107 -0.02422 3.09440 D60 -3.13878 0.00005 -0.00035 0.00385 0.00351 -3.13527 D61 0.00776 0.00006 0.00048 0.00359 0.00407 0.01183 D62 3.13768 -0.00004 0.00137 -0.00739 -0.00600 3.13168 D63 -0.00264 -0.00010 0.00330 -0.01151 -0.00818 -0.01081 D64 -0.00808 -0.00005 0.00067 -0.00718 -0.00649 -0.01457 D65 3.13479 -0.00012 0.00259 -0.01130 -0.00867 3.12612 D66 -0.00475 -0.00003 0.00055 -0.00126 -0.00073 -0.00548 D67 3.08877 0.00009 0.00134 -0.00022 0.00108 3.08985 D68 0.00284 -0.00000 -0.00291 0.00305 0.00017 0.00301 D69 3.08186 -0.00010 -0.00484 -0.01140 -0.01631 3.06555 D70 -3.09199 -0.00009 -0.00352 0.00209 -0.00140 -3.09339 D71 -0.01297 -0.00019 -0.00545 -0.01236 -0.01788 -0.03085 D72 0.26854 -0.00027 -0.02210 -0.00533 -0.02772 0.24082 D73 2.66735 -0.00069 0.00433 -0.08211 -0.07749 2.58986 D74 -2.91795 -0.00018 -0.02151 -0.00436 -0.02616 -2.94410 D75 -0.51913 -0.00060 0.00493 -0.08114 -0.07593 -0.59506 D76 3.13533 0.00001 -0.00581 0.00757 0.00182 3.13715 D77 -0.00243 0.00001 0.00365 -0.00585 -0.00219 -0.00462 D78 0.05334 0.00003 -0.00437 0.02098 0.01656 0.06990 D79 -3.08442 0.00004 0.00510 0.00756 0.01255 -3.07188 D80 0.00449 0.00001 -0.00248 0.00723 0.00473 0.00921 D81 -3.13867 0.00008 -0.00482 0.01224 0.00739 -3.13127 D82 -3.13271 0.00002 0.00827 -0.00815 0.00012 -3.13259 D83 0.00732 0.00010 0.00593 -0.00314 0.00279 0.01011 D84 -0.00061 0.00028 -0.00306 0.01495 0.01188 0.01127 D85 -3.14074 0.00020 -0.00086 0.01024 0.00938 -3.13136 D86 0.00375 -0.00036 0.00164 -0.01285 -0.01122 -0.00747 D87 -3.11944 0.00036 0.00528 0.01574 0.02097 -3.09847 D88 -0.61202 0.00002 0.00581 -0.00072 0.00508 -0.60693 D89 1.44326 -0.00003 0.00543 -0.00082 0.00460 1.44786 D90 -2.71811 0.00032 0.00783 0.00281 0.01065 -2.70746 D91 1.42714 -0.00006 0.00539 0.00194 0.00733 1.43447 D92 -2.80076 -0.00011 0.00501 0.00184 0.00684 -2.79392 D93 -0.67895 0.00024 0.00742 0.00547 0.01289 -0.66606 D94 -2.72716 -0.00017 0.00464 0.00062 0.00526 -2.72190 D95 -0.67188 -0.00022 0.00426 0.00052 0.00477 -0.66711 D96 1.44993 0.00013 0.00667 0.00415 0.01082 1.46075 D97 -1.03847 -0.00020 -0.00322 -0.00958 -0.01282 -1.05129 D98 -2.97597 -0.00005 -0.00324 -0.00942 -0.01265 -2.98862 D99 1.15999 -0.00015 -0.00274 -0.00957 -0.01229 1.14770 Item Value Threshold Converged? Maximum Force 0.003185 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.455418 0.001800 NO RMS Displacement 0.083249 0.001200 NO Predicted change in Energy=-4.853605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.211121 -0.355492 0.288453 2 8 0 -0.012385 0.274720 1.750872 3 6 0 1.277116 0.347134 2.382671 4 6 0 1.095509 0.070811 3.870218 5 8 0 0.585136 -1.253726 4.058205 6 6 0 1.474709 -2.021046 4.869804 7 7 0 1.452222 -3.392380 4.406262 8 6 0 1.316786 -4.512823 5.192955 9 7 0 1.169726 -4.513878 6.544153 10 6 0 1.069541 -5.723259 7.041270 11 7 0 1.103226 -6.860042 6.275500 12 6 0 1.252319 -6.927369 4.845304 13 8 0 1.269175 -8.017529 4.301173 14 6 0 1.358587 -5.592872 4.311966 15 7 0 1.502024 -5.158581 3.008403 16 6 0 1.559811 -3.855124 3.100338 17 1 0 1.634037 -3.170282 2.267280 18 1 0 1.087712 -7.772408 6.717771 19 7 0 0.976937 -5.890896 8.408589 20 1 0 0.773740 -5.024394 8.892958 21 1 0 0.436563 -6.680834 8.740966 22 6 0 2.834110 -1.314672 4.754513 23 6 0 2.420902 0.152388 4.668701 24 8 0 2.213085 0.599099 6.003847 25 1 0 1.816476 1.484028 5.974534 26 1 0 3.172176 0.774465 4.159530 27 1 0 3.342765 -1.630358 3.837089 28 1 0 3.489647 -1.504935 5.606645 29 1 0 1.129993 -2.043454 5.908157 30 1 0 0.359415 0.781794 4.269344 31 1 0 1.963685 -0.383455 1.942947 32 1 0 1.682831 1.352779 2.222489 33 8 0 0.498737 -1.811155 0.365241 34 1 0 -0.181195 -2.505099 0.406412 35 8 0 0.865226 0.434521 -0.627248 36 1 0 0.397955 0.898325 -1.341048 37 8 0 -1.609649 -0.331052 -0.173308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604784 0.000000 3 C 2.663509 1.437786 0.000000 4 C 3.836412 2.400133 1.523855 0.000000 5 O 3.956245 2.831424 2.418471 1.431858 0.000000 6 C 5.157991 4.148461 3.439935 2.349219 1.427870 7 N 5.380126 4.758550 4.255532 3.522538 2.333843 8 C 6.608482 6.044436 5.614130 4.775803 3.527702 9 N 7.637584 6.877762 6.399915 5.307995 4.141289 10 C 8.720869 8.070603 7.654757 6.605111 5.395373 11 N 8.937641 8.521836 8.193153 7.336359 6.051083 12 C 8.129951 7.940093 7.680076 7.067524 5.766704 13 O 8.774965 8.769711 8.581859 8.101674 6.802645 14 C 6.788430 6.547320 6.245998 5.686972 4.414839 15 N 5.779503 5.778891 5.545721 5.315497 4.146162 16 C 4.826005 4.620441 4.272463 4.027562 2.938498 17 H 3.904280 3.852976 3.537361 3.655694 2.825029 18 H 9.901199 9.520325 9.206299 8.344142 7.058264 19 N 9.898929 9.127912 8.678411 7.493518 6.370455 20 H 9.839009 8.927933 8.455208 7.161882 6.134195 21 H 10.577070 9.871307 9.514556 8.351233 7.169646 22 C 5.489914 4.432896 3.288079 2.392545 2.355089 23 C 5.135373 3.801260 2.563612 1.549483 2.391631 24 O 6.281222 4.811002 3.748659 2.465855 3.141449 25 H 6.310824 4.758832 3.805906 2.635360 3.561434 26 H 5.263909 4.024029 2.632697 2.211646 3.288860 27 H 5.181526 4.386190 3.208226 2.818729 2.791999 28 H 6.580279 5.504398 4.326600 3.351127 3.301054 29 H 6.019043 4.895098 4.262114 2.936750 2.083954 30 H 4.179285 2.595778 2.142579 1.098469 2.058852 31 H 2.732748 2.091636 1.094757 2.162050 2.670596 32 H 3.200897 2.063587 1.096167 2.168732 3.371743 33 O 1.621342 2.555797 3.055178 4.022785 3.735796 34 H 2.153049 3.092485 3.763975 4.501470 3.935580 35 O 1.618997 2.539919 3.039226 4.518021 4.988195 36 H 2.144365 3.180759 3.865594 5.322466 5.815349 37 O 1.472990 2.573068 3.914891 4.881544 4.855317 6 7 8 9 10 6 C 0.000000 7 N 1.447734 0.000000 8 C 2.517602 1.375726 0.000000 9 N 3.018389 2.430666 1.359178 0.000000 10 C 4.311126 3.538744 2.223186 1.311398 0.000000 11 N 5.052709 3.954811 2.593637 2.362431 1.371063 12 C 4.911422 3.567754 2.440297 2.952600 2.511086 13 O 6.026889 4.629963 3.616698 4.161300 3.579338 14 C 3.616989 2.204501 1.394415 2.486474 2.747662 15 N 3.648244 2.252988 2.285516 3.609375 4.095109 16 C 2.549920 1.389657 2.206961 3.527887 4.388763 17 H 2.849431 2.158154 3.234600 4.506937 5.443099 18 H 6.053340 4.965943 3.605889 3.264183 2.074607 19 N 5.267496 4.742056 3.514952 2.325826 1.380667 20 H 5.069243 4.822266 3.774470 2.436045 2.001164 21 H 6.146321 5.534903 4.250111 3.171626 2.050994 22 C 1.536303 2.519477 3.566886 4.025904 5.270541 23 C 2.378978 3.684100 4.822666 5.182355 6.479081 24 O 2.948969 4.366131 5.252871 5.246243 6.508161 25 H 3.690904 5.135320 6.068177 6.059507 7.323989 26 H 3.346754 4.514611 5.697882 6.137003 7.412551 27 H 2.169969 2.646286 3.775124 4.512757 5.673285 28 H 2.206645 3.025635 3.733612 3.913399 5.070436 29 H 1.094308 2.044290 2.577632 2.551287 3.850787 30 H 3.075768 4.317025 5.459175 5.820267 7.106586 31 H 3.389291 3.922135 5.294593 6.233928 7.436794 32 H 4.293516 5.228630 6.585054 7.304637 8.582953 33 O 4.613855 4.442889 5.592408 6.777455 7.758849 34 H 4.785206 4.410683 5.402397 6.597882 7.479454 35 O 6.051351 6.350272 7.652116 8.718277 9.836979 36 H 6.946711 7.249358 8.533344 9.594997 10.703254 37 O 6.148359 6.302320 7.405943 8.387207 9.397025 11 12 13 14 15 11 N 0.000000 12 C 1.439522 0.000000 13 O 2.294621 1.218529 0.000000 14 C 2.350829 1.441050 2.426329 0.000000 15 N 3.705123 2.562259 3.146277 1.381470 0.000000 16 C 4.395414 3.546568 4.341899 2.127980 1.307972 17 H 5.473749 4.572485 5.269312 3.182068 2.126035 18 H 1.014030 2.060903 2.435767 3.257553 4.556661 19 N 2.346330 3.721171 4.634527 4.125142 5.474853 20 H 3.213915 4.498206 5.503527 4.653031 5.930969 21 H 2.560288 3.987784 4.710813 4.652938 6.026171 22 C 6.005039 5.832039 6.898031 4.547088 4.427075 23 C 7.313840 7.177724 8.258880 5.853527 5.639797 24 O 7.546150 7.675482 8.833819 6.475580 6.529102 25 H 8.379905 8.505588 9.663294 7.283976 7.281556 26 H 8.188015 7.967081 8.996702 6.622335 6.270210 27 H 6.189586 5.783146 6.731352 4.456903 4.064899 28 H 5.900809 5.915071 7.003473 4.788407 4.904145 29 H 4.830650 4.999724 6.188000 3.898518 4.272118 30 H 7.935716 7.782044 8.846285 6.452637 6.179287 31 H 7.839489 7.193923 8.020141 5.754687 4.914281 32 H 9.176779 8.696283 9.607013 7.260379 6.561109 33 O 7.796655 6.842112 7.389466 5.533296 4.381569 34 H 7.420342 6.427690 6.903595 5.211394 4.079773 35 O 10.045657 9.181290 9.792326 7.808246 6.701213 36 H 10.895020 10.012111 10.587073 8.661121 7.538089 37 O 9.569458 8.768621 9.348290 7.524284 6.565883 16 17 18 19 20 16 C 0.000000 17 H 1.080974 0.000000 18 H 5.352926 6.425334 0.000000 19 N 5.715037 6.749015 2.532040 0.000000 20 H 5.961505 6.933791 3.518750 1.013276 0.000000 21 H 6.408042 7.461001 2.389319 1.013154 1.697228 22 C 3.288470 3.327130 6.971847 6.143548 5.927384 23 C 4.388780 4.174459 8.293279 7.252108 6.881610 24 O 5.356981 5.339051 8.476927 7.030710 6.484007 25 H 6.069055 5.953118 9.314779 7.811463 7.208609 26 H 5.015447 4.637619 9.161803 8.203695 7.860318 27 H 2.944709 2.784854 7.149012 6.681911 6.609173 28 H 3.940715 4.167497 6.803317 5.779382 5.528345 29 H 3.369086 3.844449 5.786033 4.591121 4.233433 30 H 4.930369 4.609970 8.927463 7.876514 7.433794 31 H 3.681733 2.824936 8.840979 8.550445 8.441382 32 H 5.282803 4.523545 10.189738 9.551803 9.273075 33 O 3.575534 2.598823 8.731441 9.031523 9.117153 34 H 3.480073 2.683350 8.317928 8.765828 8.903944 35 O 5.725242 4.686573 11.016011 11.030400 10.974627 36 H 6.608410 5.576871 11.857569 11.894711 11.830244 37 O 5.760322 4.953705 10.494594 10.547570 10.483566 21 22 23 24 25 21 H 0.000000 22 C 7.101812 0.000000 23 C 8.198406 1.526554 0.000000 24 O 7.977799 2.368338 1.423150 0.000000 25 H 8.730537 3.218190 1.960560 0.970183 0.000000 26 H 9.168130 2.198360 1.100294 2.086172 2.373949 27 H 7.615859 1.095470 2.172462 3.307794 4.074018 28 H 6.777552 1.091814 2.183729 2.492858 3.445104 29 H 5.478224 2.183124 2.832741 2.857505 3.594272 30 H 8.700125 3.279432 2.192115 2.545186 2.350283 31 H 9.391600 3.087023 2.815299 4.185514 4.445543 32 H 10.420300 3.853814 2.823055 3.892027 3.756717 33 O 9.688674 4.996616 5.105878 6.367276 6.637683 34 H 9.342547 5.423575 5.656877 6.833733 7.134971 35 O 11.771807 5.991621 5.526916 6.768695 6.752026 36 H 12.613173 6.927342 6.384811 7.571771 7.474823 37 O 11.134226 6.708049 6.318552 7.323641 7.268342 26 27 28 29 30 26 H 0.000000 27 H 2.432334 0.000000 28 H 2.718565 1.780066 0.000000 29 H 3.894724 3.058812 2.439032 0.000000 30 H 2.814913 3.860790 4.100715 3.355820 0.000000 31 H 2.777494 2.654130 4.124192 4.378759 3.056732 32 H 2.510921 3.776430 4.783683 5.042239 2.503411 33 O 5.313129 4.491649 6.042486 5.583580 4.688797 34 H 6.007207 4.995299 6.443434 5.674640 5.100801 35 O 5.324549 5.507470 7.036369 6.994425 4.934881 36 H 6.161818 6.471417 7.975253 7.857539 5.611734 37 O 6.546869 6.503682 7.796709 6.886376 4.985258 31 32 33 34 35 31 H 0.000000 32 H 1.780879 0.000000 33 O 2.583323 3.855117 0.000000 34 H 3.385680 4.653596 0.972400 0.000000 35 O 2.912318 3.103655 2.482420 3.287068 0.000000 36 H 3.857342 3.815263 3.203570 3.869409 0.971065 37 O 4.153311 4.406308 2.631735 2.665151 2.630051 36 37 36 H 0.000000 37 O 2.627824 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 4.007320 -1.331559 -0.426495 2 8 0 3.534212 0.172641 -0.724626 3 6 0 3.039775 1.037554 0.312044 4 6 0 1.902791 1.872025 -0.265067 5 8 0 0.831314 1.014477 -0.673437 6 6 0 -0.372282 1.357282 0.014061 7 7 0 -1.120454 0.143283 0.263816 8 6 0 -2.460301 -0.049301 0.018172 9 7 0 -3.304499 0.873516 -0.513901 10 6 0 -4.531854 0.427242 -0.633080 11 7 0 -4.915163 -0.836788 -0.265500 12 6 0 -4.073057 -1.859170 0.298251 13 8 0 -4.559985 -2.939846 0.580834 14 6 0 -2.727918 -1.357081 0.421270 15 7 0 -1.583225 -1.970018 0.892911 16 6 0 -0.654281 -1.054842 0.791382 17 1 0 0.389872 -1.191207 1.035620 18 1 0 -5.890765 -1.108313 -0.317760 19 7 0 -5.519585 1.270625 -1.101411 20 1 0 -5.143876 2.112595 -1.521717 21 1 0 -6.271843 0.849353 -1.633500 22 6 0 0.084394 2.113500 1.270965 23 6 0 1.305122 2.872105 0.756467 24 8 0 0.819579 4.052317 0.126623 25 1 0 1.558479 4.483977 -0.330489 26 1 0 2.017798 3.119849 1.557318 27 1 0 0.369532 1.401146 2.052824 28 1 0 -0.678155 2.787407 1.666473 29 1 0 -1.010999 1.986648 -0.613193 30 1 0 2.275093 2.401937 -1.152320 31 1 0 2.684028 0.452003 1.165899 32 1 0 3.862314 1.681359 0.644501 33 8 0 2.767108 -2.004845 0.371824 34 1 0 2.289408 -2.612566 -0.218123 35 8 0 5.069710 -1.174358 0.785019 36 1 0 5.931281 -1.520998 0.501291 37 8 0 4.479838 -2.044138 -1.625936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948866 0.1256504 0.1021905 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2206.4632873867 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002130 -0.000693 0.004020 Ang= 0.53 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) = -1531.25499540 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 0.001233055 -0.000719372 0.000334261 2 8 -0.000078887 0.000355939 -0.000067472 3 6 0.000158261 -0.000878568 -0.000117665 4 6 -0.000187306 -0.000176590 0.000104577 5 8 -0.000246364 0.000386389 -0.000150538 6 6 0.000401146 0.000340724 0.000664963 7 7 0.000678873 -0.000338384 -0.000340290 8 6 0.000119474 -0.000198248 0.000514108 9 7 -0.000026736 0.000394336 -0.000535582 10 6 -0.000134612 -0.000457124 0.001198796 11 7 0.000286033 -0.000230044 0.000864720 12 6 -0.000873639 -0.000030661 -0.001224172 13 8 0.000401346 0.000558693 0.000179061 14 6 -0.000441839 -0.000122105 0.000467847 15 7 0.000677459 -0.000152162 0.000020173 16 6 -0.000788071 0.000033647 -0.000070470 17 1 0.000251488 0.000161491 -0.000050765 18 1 0.000011278 0.000101306 0.000189999 19 7 -0.000072057 -0.000047615 -0.001314247 20 1 0.000075927 -0.000797138 -0.000203692 21 1 0.000177788 0.000966920 -0.000132456 22 6 -0.000365240 -0.000086992 -0.000830162 23 6 -0.000077822 -0.000234000 0.000107581 24 8 -0.000144321 -0.000036374 -0.000166519 25 1 0.000165719 0.000055116 -0.000040697 26 1 -0.000085998 0.000049396 0.000009092 27 1 0.000082750 0.000070911 0.000148819 28 1 -0.000098624 -0.000120704 0.000180595 29 1 -0.000079649 0.000130064 0.000027966 30 1 0.000020256 0.000118768 0.000108554 31 1 0.000221096 0.000079479 0.000057242 32 1 -0.000171443 0.000158063 0.000091168 33 8 -0.000657773 0.000292160 -0.000849914 34 1 0.000314288 -0.000249683 0.000957267 35 8 -0.000386742 0.000627506 0.000540959 36 1 0.000207249 -0.000246659 -0.000398639 37 8 -0.000566365 0.000241514 -0.000274469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314247 RMS 0.000435995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661547 RMS 0.000267858 Search for a local minimum. Step number 13 out of a maximum of 215 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 DE= -5.33D-04 DEPred=-4.85D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 2.2139D+00 9.9409D-01 Trust test= 1.10D+00 RLast= 3.31D-01 DXMaxT set to 1.32D+00 ITU= 1 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00351 0.00552 0.00695 0.01000 Eigenvalues --- 0.01216 0.01333 0.01570 0.01626 0.01827 Eigenvalues --- 0.01854 0.01903 0.02015 0.02026 0.02150 Eigenvalues --- 0.02370 0.02409 0.02459 0.02940 0.03079 Eigenvalues --- 0.03194 0.03634 0.03860 0.04103 0.04559 Eigenvalues --- 0.04935 0.05204 0.05472 0.05660 0.05893 Eigenvalues --- 0.06178 0.06708 0.07005 0.07629 0.07834 Eigenvalues --- 0.08203 0.08992 0.11332 0.12067 0.13083 Eigenvalues --- 0.13641 0.14282 0.14904 0.15621 0.15909 Eigenvalues --- 0.15958 0.15993 0.16024 0.16038 0.16181 Eigenvalues --- 0.16570 0.17203 0.19427 0.20632 0.21067 Eigenvalues --- 0.21253 0.22469 0.23509 0.23673 0.23901 Eigenvalues --- 0.25012 0.25056 0.25153 0.25222 0.25334 Eigenvalues --- 0.27356 0.28416 0.29230 0.30213 0.31720 Eigenvalues --- 0.32138 0.34084 0.34118 0.34170 0.34294 Eigenvalues --- 0.34315 0.34362 0.34393 0.35959 0.37170 Eigenvalues --- 0.38424 0.39326 0.39696 0.41271 0.42082 Eigenvalues --- 0.43894 0.44154 0.45017 0.45291 0.46248 Eigenvalues --- 0.47138 0.47812 0.48087 0.48689 0.50086 Eigenvalues --- 0.51222 0.51740 0.51895 0.52901 0.53783 Eigenvalues --- 0.56813 0.59763 0.62403 0.80165 0.93354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-3.34974060D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.48769 -1.48769 Iteration 1 RMS(Cart)= 0.13879268 RMS(Int)= 0.00487787 Iteration 2 RMS(Cart)= 0.00838430 RMS(Int)= 0.00037111 Iteration 3 RMS(Cart)= 0.00004681 RMS(Int)= 0.00036889 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00036889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03260 -0.00028 -0.00270 0.00646 0.00377 3.03637 R2 3.06389 -0.00018 0.01154 -0.01039 0.00114 3.06504 R3 3.05946 -0.00001 0.00944 -0.00943 0.00000 3.05947 R4 2.78355 0.00063 -0.00770 0.00614 -0.00156 2.78199 R5 2.71702 -0.00018 0.00282 -0.00280 0.00002 2.71704 R6 2.87967 -0.00029 -0.00277 0.00218 -0.00059 2.87908 R7 2.06879 0.00006 -0.00073 0.00083 0.00010 2.06889 R8 2.07146 0.00007 -0.00249 0.00226 -0.00024 2.07122 R9 2.70582 -0.00046 -0.00664 0.00494 -0.00172 2.70410 R10 2.92810 -0.00020 0.00824 -0.00615 0.00208 2.93018 R11 2.07581 0.00010 0.00012 0.00041 0.00053 2.07634 R12 2.69828 0.00004 0.00144 0.00041 0.00186 2.70014 R13 2.73582 0.00028 -0.01548 0.01031 -0.00517 2.73065 R14 2.90319 -0.00049 0.01335 -0.01234 0.00103 2.90422 R15 2.06794 0.00005 0.00035 -0.00001 0.00033 2.06828 R16 2.59974 -0.00000 0.00333 -0.00204 0.00132 2.60106 R17 2.62607 -0.00005 0.01162 -0.00989 0.00179 2.62786 R18 2.56847 -0.00060 0.00070 -0.00084 -0.00016 2.56831 R19 2.63506 -0.00010 0.00212 -0.00224 -0.00019 2.63488 R20 2.47818 0.00025 0.00289 -0.00327 -0.00039 2.47779 R21 2.59093 -0.00024 -0.01961 0.01492 -0.00469 2.58624 R22 2.60908 -0.00166 0.02233 -0.01394 0.00839 2.61747 R23 2.72030 0.00063 0.01576 -0.01304 0.00273 2.72304 R24 1.91624 -0.00001 0.00116 -0.00086 0.00030 1.91654 R25 2.30269 -0.00057 -0.00159 0.00065 -0.00094 2.30175 R26 2.72319 -0.00047 -0.00417 0.00361 -0.00056 2.72263 R27 2.61060 0.00004 0.00681 -0.00533 0.00142 2.61202 R28 2.47171 -0.00003 -0.01134 0.00882 -0.00251 2.46920 R29 2.04274 0.00016 0.00095 -0.00067 0.00028 2.04302 R30 1.91481 -0.00079 0.00643 -0.00445 0.00198 1.91679 R31 1.91458 -0.00089 0.00687 -0.00455 0.00232 1.91690 R32 2.88477 -0.00006 0.00663 -0.00547 0.00116 2.88593 R33 2.07014 -0.00011 0.00047 -0.00055 -0.00009 2.07005 R34 2.06323 0.00010 -0.00137 0.00136 -0.00000 2.06323 R35 2.68936 -0.00019 -0.01116 0.00852 -0.00264 2.68672 R36 2.07925 -0.00004 0.00131 -0.00108 0.00023 2.07949 R37 1.83338 -0.00002 0.00008 -0.00011 -0.00002 1.83336 R38 1.83757 -0.00000 0.00221 -0.00106 0.00116 1.83873 R39 1.83505 0.00008 0.00175 -0.00119 0.00056 1.83561 A1 1.82885 -0.00058 0.00982 0.00219 0.01213 1.84098 A2 1.81467 0.00005 0.01675 -0.00503 0.01184 1.82651 A3 1.97876 0.00003 -0.01964 0.00543 -0.01427 1.96449 A4 1.74550 0.00043 -0.03535 0.01439 -0.02092 1.72458 A5 2.03245 0.00021 0.01978 -0.01209 0.00772 2.04017 A6 2.03288 -0.00015 0.00794 -0.00335 0.00468 2.03756 A7 2.13092 -0.00053 0.00754 -0.00554 0.00200 2.13292 A8 1.88908 -0.00036 -0.00230 0.00178 -0.00054 1.88854 A9 1.93088 0.00023 -0.01075 0.01526 0.00449 1.93537 A10 1.89014 0.00009 -0.00148 -0.00357 -0.00506 1.88508 A11 1.92391 -0.00019 -0.00126 0.00067 -0.00062 1.92329 A12 1.93169 0.00023 0.01346 -0.01170 0.00174 1.93343 A13 1.89803 0.00001 0.00242 -0.00243 -0.00003 1.89800 A14 1.91599 -0.00042 -0.00202 -0.00221 -0.00419 1.91180 A15 1.97312 -0.00011 0.00250 -0.00137 0.00115 1.97427 A16 1.89356 0.00031 0.00233 0.00049 0.00281 1.89637 A17 1.86078 0.00023 -0.00028 0.00081 0.00046 1.86124 A18 1.88828 0.00004 0.00603 -0.00156 0.00448 1.89276 A19 1.93037 -0.00006 -0.00840 0.00374 -0.00463 1.92574 A20 1.92801 -0.00019 0.00794 -0.00756 0.00026 1.92827 A21 1.89374 -0.00022 0.00824 -0.00924 -0.00098 1.89276 A22 1.83540 0.00009 -0.00566 0.00261 -0.00310 1.83231 A23 1.93273 -0.00003 0.00690 -0.00504 0.00184 1.93458 A24 2.01002 -0.00025 0.01054 -0.00900 0.00153 2.01155 A25 1.85409 0.00032 -0.00927 0.01038 0.00112 1.85522 A26 1.93838 0.00007 -0.00967 0.00929 -0.00036 1.93802 A27 2.20172 0.00032 -0.00347 0.00594 0.00228 2.20400 A28 2.23332 -0.00042 0.00975 -0.01015 -0.00059 2.23273 A29 1.84814 0.00009 -0.00607 0.00421 -0.00189 1.84625 A30 2.18924 0.00001 -0.00737 0.00647 -0.00090 2.18834 A31 1.84065 -0.00009 0.00450 -0.00347 0.00104 1.84169 A32 2.25329 0.00009 0.00286 -0.00302 -0.00017 2.25312 A33 1.96690 -0.00014 -0.00145 0.00119 -0.00028 1.96662 A34 2.15439 0.00025 -0.00166 0.00225 0.00059 2.15498 A35 2.08576 -0.00005 -0.00498 0.00489 -0.00011 2.08566 A36 2.04216 -0.00021 0.00674 -0.00759 -0.00087 2.04129 A37 2.20959 -0.00036 0.00697 -0.00616 0.00078 2.21037 A38 2.09673 -0.00003 0.01527 -0.01414 0.00101 2.09774 A39 1.97450 0.00039 -0.02351 0.02074 -0.00287 1.97164 A40 2.07937 0.00019 -0.01200 0.01071 -0.00140 2.07797 A41 1.90925 -0.00008 -0.00535 0.00413 -0.00125 1.90800 A42 2.29456 -0.00012 0.01735 -0.01483 0.00241 2.29697 A43 2.07287 0.00024 -0.00145 0.00166 0.00025 2.07312 A44 1.93455 0.00008 -0.00520 0.00453 -0.00075 1.93380 A45 2.27577 -0.00032 0.00665 -0.00618 0.00047 2.27624 A46 1.82507 -0.00003 0.00419 -0.00392 0.00027 1.82535 A47 1.97629 -0.00004 0.00250 -0.00099 0.00136 1.97765 A48 2.11598 -0.00006 0.00098 -0.00136 -0.00068 2.11530 A49 2.18980 0.00011 -0.00492 0.00504 -0.00018 2.18961 A50 1.96386 0.00017 -0.03472 0.00853 -0.02843 1.93543 A51 2.04354 0.00009 -0.02055 -0.00475 -0.02743 2.01611 A52 1.98555 -0.00032 -0.00550 -0.02113 -0.03006 1.95549 A53 1.77887 0.00003 0.00010 -0.00046 -0.00037 1.77850 A54 1.91900 0.00006 0.00094 -0.00044 0.00050 1.91950 A55 1.97423 -0.00013 0.00555 -0.00404 0.00148 1.97572 A56 1.93430 -0.00009 0.00512 -0.00477 0.00033 1.93463 A57 1.95397 0.00011 -0.01399 0.01144 -0.00252 1.95145 A58 1.90141 0.00001 0.00237 -0.00182 0.00054 1.90195 A59 1.78227 -0.00017 0.00116 0.00049 0.00156 1.78384 A60 1.95527 -0.00005 -0.00008 -0.00005 -0.00011 1.95516 A61 1.95556 0.00010 -0.00575 0.00403 -0.00171 1.95385 A62 1.86340 0.00027 -0.00287 0.00225 -0.00058 1.86282 A63 1.96550 -0.00007 -0.00430 0.00327 -0.00102 1.96448 A64 1.93519 -0.00008 0.01090 -0.00908 0.00181 1.93700 A65 1.89405 -0.00008 0.00641 -0.00562 0.00078 1.89484 A66 1.91408 0.00080 0.00036 -0.00160 -0.00124 1.91284 A67 1.90594 0.00042 -0.01400 0.00894 -0.00506 1.90088 D1 0.90829 0.00007 -0.03615 0.01258 -0.02347 0.88483 D2 -0.91614 -0.00022 -0.00666 -0.00204 -0.00880 -0.92493 D3 -3.14050 -0.00008 -0.01651 0.00240 -0.01413 3.12856 D4 1.84024 -0.00065 -0.17291 -0.02889 -0.20165 1.63859 D5 -2.56727 -0.00062 -0.16396 -0.02890 -0.19289 -2.76016 D6 -0.36114 -0.00036 -0.16858 -0.02944 -0.19815 -0.55928 D7 -2.09977 -0.00041 0.08063 0.03935 0.11983 -1.97994 D8 2.29642 0.00006 0.07672 0.03376 0.11062 2.40703 D9 0.09057 -0.00043 0.07355 0.04021 0.11378 0.20435 D10 -2.48502 0.00058 0.05717 0.00924 0.06639 -2.41862 D11 -0.37542 0.00025 0.04753 0.02048 0.06803 -0.30739 D12 1.70316 0.00045 0.04321 0.02429 0.06750 1.77066 D13 1.08858 -0.00009 -0.01926 0.03020 0.01096 1.09953 D14 -3.11945 -0.00016 -0.01938 0.02882 0.00942 -3.11003 D15 -0.97160 -0.00008 -0.02675 0.03305 0.00630 -0.96529 D16 -1.02534 -0.00003 -0.00382 0.00995 0.00616 -1.01918 D17 1.04982 -0.00010 -0.00394 0.00858 0.00462 1.05444 D18 -3.08552 -0.00002 -0.01130 0.01281 0.00151 -3.08401 D19 -3.12582 -0.00007 -0.01468 0.02014 0.00548 -3.12034 D20 -1.05066 -0.00014 -0.01480 0.01877 0.00394 -1.04672 D21 1.09719 -0.00006 -0.02216 0.02300 0.00083 1.09802 D22 2.11937 -0.00030 0.01595 0.00570 0.02166 2.14103 D23 -0.02369 -0.00006 0.01427 0.00815 0.02243 -0.00125 D24 -2.10037 -0.00013 0.02113 0.00413 0.02529 -2.07508 D25 -1.69863 0.00044 -0.01114 -0.00061 -0.01174 -1.71037 D26 2.59665 0.00024 -0.00842 -0.00346 -0.01187 2.58479 D27 0.40882 0.00030 -0.01838 0.00553 -0.01286 0.39596 D28 0.40822 0.00001 -0.01233 -0.00363 -0.01594 0.39228 D29 -1.57968 -0.00019 -0.00961 -0.00647 -0.01607 -1.59575 D30 2.51566 -0.00013 -0.01958 0.00252 -0.01705 2.49861 D31 2.45725 0.00015 -0.00976 -0.00304 -0.01279 2.44446 D32 0.46935 -0.00005 -0.00704 -0.00588 -0.01292 0.45643 D33 -1.71849 0.00001 -0.01700 0.00311 -0.01391 -1.73240 D34 -2.53268 0.00037 -0.02257 0.00376 -0.01881 -2.55149 D35 -0.37319 0.00000 -0.00882 -0.01050 -0.01933 -0.39252 D36 1.72201 0.00013 -0.02005 -0.00052 -0.02062 1.70139 D37 -2.30697 0.00004 0.12434 0.01033 0.13474 -2.17223 D38 0.83436 -0.00006 0.09375 0.01634 0.11008 0.94444 D39 1.92524 0.00024 0.11926 0.01912 0.13840 2.06364 D40 -1.21662 0.00013 0.08867 0.02513 0.11374 -1.10288 D41 -0.22830 0.00007 0.13172 0.00526 0.13701 -0.09129 D42 2.91303 -0.00004 0.10113 0.01127 0.11234 3.02538 D43 0.61552 0.00004 -0.00097 0.00892 0.00792 0.62344 D44 -1.43691 0.00010 -0.00729 0.01481 0.00752 -1.42938 D45 2.71637 0.00013 -0.01486 0.02030 0.00542 2.72179 D46 2.69909 -0.00032 0.01143 -0.00597 0.00544 2.70453 D47 0.64666 -0.00026 0.00511 -0.00007 0.00504 0.65170 D48 -1.48324 -0.00023 -0.00247 0.00542 0.00294 -1.48031 D49 -1.47594 -0.00002 -0.00063 0.00842 0.00776 -1.46818 D50 2.75482 0.00004 -0.00695 0.01432 0.00736 2.76218 D51 0.62491 0.00007 -0.01453 0.01981 0.00526 0.63017 D52 0.01012 -0.00009 -0.02269 0.00750 -0.01509 -0.00497 D53 -3.13591 -0.00014 -0.02335 0.00375 -0.01951 3.12777 D54 -3.13125 0.00000 0.00255 0.00257 0.00512 -3.12613 D55 0.00590 -0.00005 0.00188 -0.00117 0.00071 0.00661 D56 -3.14037 -0.00004 0.03534 -0.02528 0.01011 -3.13026 D57 -0.04697 0.00024 -0.01036 0.03266 0.02228 -0.02469 D58 0.00100 -0.00013 0.00967 -0.02024 -0.01055 -0.00955 D59 3.09440 0.00015 -0.03603 0.03770 0.00162 3.09602 D60 -3.13527 0.00001 0.00522 -0.00158 0.00364 -3.13163 D61 0.01183 0.00008 0.00605 0.00306 0.00912 0.02096 D62 3.13168 0.00007 -0.00892 0.00906 0.00017 3.13185 D63 -0.01081 0.00021 -0.01217 0.02076 0.00863 -0.00219 D64 -0.01457 0.00001 -0.00965 0.00516 -0.00447 -0.01904 D65 3.12612 0.00015 -0.01290 0.01686 0.00399 3.13010 D66 -0.00548 -0.00006 -0.00108 -0.00294 -0.00404 -0.00952 D67 3.08985 -0.00010 0.00161 -0.01490 -0.01335 3.07650 D68 0.00301 -0.00006 0.00025 -0.00574 -0.00547 -0.00246 D69 3.06555 -0.00006 -0.02427 0.00248 -0.02194 3.04361 D70 -3.09339 -0.00002 -0.00208 0.00565 0.00360 -3.08978 D71 -0.03085 -0.00002 -0.02660 0.01387 -0.01286 -0.04371 D72 0.24082 -0.00001 -0.04123 0.04546 0.00302 0.24384 D73 2.58986 -0.00023 -0.11528 0.01688 -0.09717 2.49269 D74 -2.94410 -0.00004 -0.03892 0.03449 -0.00566 -2.94976 D75 -0.59506 -0.00025 -0.11297 0.00591 -0.10585 -0.70091 D76 3.13715 -0.00019 0.00270 -0.01427 -0.01156 3.12559 D77 -0.00462 0.00014 -0.00326 0.01282 0.00958 0.00495 D78 0.06990 -0.00018 0.02463 -0.02073 0.00375 0.07365 D79 -3.07188 0.00015 0.01867 0.00637 0.02489 -3.04699 D80 0.00921 -0.00011 0.00703 -0.01168 -0.00469 0.00453 D81 -3.13127 -0.00028 0.01100 -0.02604 -0.01507 3.13685 D82 -3.13259 0.00027 0.00018 0.01991 0.02002 -3.11257 D83 0.01011 0.00010 0.00415 0.00555 0.00964 0.01975 D84 0.01127 -0.00028 0.01768 -0.03240 -0.01472 -0.00345 D85 -3.13136 -0.00012 0.01395 -0.01893 -0.00499 -3.13634 D86 -0.00747 0.00025 -0.01669 0.03218 0.01546 0.00799 D87 -3.09847 -0.00003 0.03120 -0.02843 0.00269 -3.09578 D88 -0.60693 0.00001 0.00756 -0.00315 0.00440 -0.60253 D89 1.44786 -0.00001 0.00684 -0.00209 0.00476 1.45262 D90 -2.70746 0.00003 0.01584 -0.00986 0.00599 -2.70147 D91 1.43447 0.00007 0.01090 -0.00596 0.00493 1.43939 D92 -2.79392 0.00005 0.01018 -0.00489 0.00528 -2.78864 D93 -0.66606 0.00008 0.01917 -0.01266 0.00651 -0.65955 D94 -2.72190 0.00009 0.00782 -0.00370 0.00410 -2.71780 D95 -0.66711 0.00007 0.00710 -0.00264 0.00445 -0.66265 D96 1.46075 0.00011 0.01609 -0.01041 0.00569 1.46644 D97 -1.05129 -0.00014 -0.01907 0.01236 -0.00675 -1.05804 D98 -2.98862 -0.00006 -0.01882 0.01057 -0.00822 -2.99684 D99 1.14770 -0.00010 -0.01829 0.01059 -0.00769 1.14001 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.688320 0.001800 NO RMS Displacement 0.140094 0.001200 NO Predicted change in Energy=-2.043668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.317469 -0.435091 0.382181 2 8 0 -0.068498 0.263093 1.807763 3 6 0 1.240715 0.363891 2.393471 4 6 0 1.120480 0.063821 3.882325 5 8 0 0.668082 -1.281470 4.064366 6 6 0 1.599039 -2.018824 4.858880 7 7 0 1.607596 -3.388884 4.399661 8 6 0 1.375763 -4.506964 5.168223 9 7 0 1.103459 -4.504007 6.499754 10 6 0 0.936177 -5.710865 6.984242 11 7 0 1.016277 -6.846777 6.225095 12 6 0 1.285394 -6.919170 4.811332 13 8 0 1.342339 -8.011333 4.275104 14 6 0 1.470728 -5.587878 4.292594 15 7 0 1.751706 -5.157010 3.009649 16 6 0 1.819833 -3.855786 3.107090 17 1 0 1.985887 -3.173200 2.285309 18 1 0 0.962954 -7.759038 6.665003 19 7 0 0.728784 -5.877429 8.343568 20 1 0 0.505753 -4.992620 8.786539 21 1 0 0.072320 -6.607275 8.599202 22 6 0 2.931774 -1.268476 4.708205 23 6 0 2.468672 0.185117 4.638612 24 8 0 2.290228 0.622496 5.979594 25 1 0 1.871323 1.497462 5.965976 26 1 0 3.182772 0.830571 4.105352 27 1 0 3.425218 -1.565426 3.776386 28 1 0 3.616629 -1.436553 5.541740 29 1 0 1.280531 -2.047742 5.905594 30 1 0 0.375370 0.743257 4.318713 31 1 0 1.934822 -0.338764 1.921134 32 1 0 1.607057 1.384007 2.230785 33 8 0 0.420205 -1.876816 0.471496 34 1 0 -0.220277 -2.554453 0.749602 35 8 0 0.711365 0.308049 -0.623008 36 1 0 0.202182 0.819657 -1.273035 37 8 0 -1.737660 -0.436619 -0.005541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606777 0.000000 3 C 2.666758 1.437794 0.000000 4 C 3.816755 2.399414 1.523544 0.000000 5 O 3.904633 2.832046 2.413921 1.430948 0.000000 6 C 5.120746 4.158982 3.447313 2.349487 1.428854 7 N 5.345176 4.781648 4.271150 3.525066 2.331587 8 C 6.507947 6.010992 5.607381 4.755080 3.481827 9 N 7.483302 6.790692 6.369995 5.264625 4.062685 10 C 8.543572 7.968279 7.620406 6.557657 5.311976 11 N 8.776573 8.440367 8.168565 7.297657 5.980186 12 C 8.014351 7.901857 7.674049 7.046447 5.720375 13 O 8.678090 8.748963 8.584594 8.087744 6.766837 14 C 6.711199 6.540448 6.251650 5.677385 4.386511 15 N 5.786328 5.842533 5.578632 5.330768 4.160105 16 C 4.867683 4.713725 4.318600 4.056279 2.978256 17 H 4.052726 4.031955 3.616351 3.711832 2.912095 18 H 9.734143 9.434578 9.181782 8.304531 6.986354 19 N 9.700380 9.003245 8.638276 7.440065 6.279976 20 H 9.595937 8.755318 8.372796 7.070842 6.008153 21 H 10.284320 9.661544 9.406030 8.237178 7.020247 22 C 5.474175 4.445211 3.298833 2.395387 2.353507 23 C 5.124885 3.802239 2.565249 1.550582 2.392229 24 O 6.264951 4.805927 3.745482 2.465556 3.150325 25 H 6.301138 4.751559 3.800716 2.638312 3.575804 26 H 5.264560 4.021405 2.630573 2.211491 3.284214 27 H 5.177450 4.407380 3.225953 2.824444 2.786639 28 H 6.565143 5.514666 4.335685 3.351946 3.301607 29 H 5.971796 4.894084 4.260584 2.928812 2.086238 30 H 4.167111 2.594696 2.144597 1.098752 2.061527 31 H 2.729555 2.094845 1.094811 2.161365 2.662099 32 H 3.229591 2.059825 1.096043 2.169616 3.368748 33 O 1.621947 2.569757 3.063983 3.986253 3.650286 34 H 2.153170 3.013521 3.654249 4.297319 3.660236 35 O 1.619000 2.553204 3.063082 4.530457 4.949739 36 H 2.141067 3.142347 3.837908 5.290774 5.754967 37 O 1.472166 2.561985 3.907274 4.851279 4.802657 6 7 8 9 10 6 C 0.000000 7 N 1.444998 0.000000 8 C 2.517218 1.376422 0.000000 9 N 3.018974 2.430647 1.359093 0.000000 10 C 4.311348 3.538709 2.222732 1.311190 0.000000 11 N 5.051266 3.954604 2.592476 2.360426 1.368582 12 C 4.910604 3.568782 2.440138 2.952436 2.510675 13 O 6.026347 4.631729 3.616542 4.160224 3.577226 14 C 3.615977 2.205850 1.394317 2.486206 2.746969 15 N 3.645706 2.253702 2.285461 3.609359 4.095025 16 C 2.547930 1.390605 2.206694 3.527542 4.387992 17 H 2.847016 2.158728 3.234558 4.506803 5.442573 18 H 6.051177 4.964432 3.603713 3.262250 2.073076 19 N 5.271550 4.745479 3.518462 2.329446 1.385108 20 H 5.046310 4.799034 3.752998 2.413582 1.987313 21 H 6.113491 5.509198 4.228698 3.145579 2.039092 22 C 1.536849 2.518884 3.622235 4.125656 5.375646 23 C 2.379524 3.684024 4.846706 5.226427 6.527873 24 O 2.951324 4.365014 5.273133 5.287724 6.553949 25 H 3.696493 5.138022 6.077427 6.073892 7.339710 26 H 3.345902 4.513490 5.734479 6.205999 7.491701 27 H 2.170781 2.649004 3.845793 4.630611 5.802615 28 H 2.208168 3.025253 3.819479 4.079594 5.247417 29 H 1.094484 2.042906 2.569155 2.533301 3.834127 30 H 3.068914 4.312716 5.411771 5.728947 7.005372 31 H 3.400838 3.943780 5.313194 6.245333 7.449284 32 H 4.299559 5.242567 6.586773 7.290159 8.566367 33 O 4.545211 4.373410 5.467175 6.611267 7.575091 34 H 4.525812 4.166572 5.087618 6.214281 7.083153 35 O 6.021079 6.300614 7.560696 8.604845 9.702995 36 H 6.899895 7.201838 8.440378 9.464140 10.553155 37 O 6.107334 6.269961 7.282098 8.181349 9.155553 11 12 13 14 15 11 N 0.000000 12 C 1.440968 0.000000 13 O 2.294552 1.218032 0.000000 14 C 2.350726 1.440755 2.426916 0.000000 15 N 3.706111 2.562951 3.148986 1.382224 0.000000 16 C 4.394734 3.546038 4.342905 2.127777 1.306645 17 H 5.473319 4.572064 5.270765 3.182019 2.124855 18 H 1.014191 2.060447 2.432940 3.255779 4.555687 19 N 2.347385 3.724477 4.634910 4.128525 5.478692 20 H 3.203050 4.485722 5.492317 4.634765 5.912011 21 H 2.566087 3.989585 4.720397 4.641292 6.013876 22 C 6.089953 5.886556 6.941181 4.578714 4.404356 23 C 7.353497 7.204226 8.281458 5.868824 5.630798 24 O 7.581113 7.697484 8.851372 6.487396 6.520220 25 H 8.391935 8.515645 9.672437 7.291277 7.282594 26 H 8.254010 8.009802 9.033010 6.645498 6.252970 27 H 6.300147 5.857691 6.792409 4.501847 4.035840 28 H 6.041468 6.002270 7.071385 4.837227 4.871470 29 H 4.816912 4.992819 6.182777 3.894933 4.275050 30 H 7.851985 7.731985 8.807938 6.425244 6.198475 31 H 7.856338 7.216422 8.047392 5.778616 4.943065 32 H 9.167843 8.700888 9.618822 7.271645 6.588814 33 O 7.626251 6.708804 7.276679 5.429214 4.356006 34 H 7.066409 6.149427 6.681951 4.961245 3.971125 35 O 9.908633 9.060588 9.674799 7.713736 6.644199 36 H 10.754483 9.903651 10.491339 8.581488 7.514184 37 O 9.353883 8.623491 9.229660 7.436611 6.599178 16 17 18 19 20 16 C 0.000000 17 H 1.081120 0.000000 18 H 5.350548 6.423240 0.000000 19 N 5.718228 6.752456 2.532365 0.000000 20 H 5.939304 6.911373 3.516108 1.014323 0.000000 21 H 6.386532 7.437731 2.420933 1.014381 1.682281 22 C 3.239468 3.223833 7.059228 6.269886 6.032216 23 C 4.369834 4.129093 8.335649 7.314942 6.918621 24 O 5.341120 5.305438 8.513611 7.090523 6.526318 25 H 6.069031 5.947732 9.327195 7.832455 7.207047 26 H 4.981573 4.557990 9.233677 8.305528 7.936592 27 H 2.875929 2.622960 7.264137 6.835443 6.735768 28 H 3.874104 4.034799 6.948204 5.992601 5.731656 29 H 3.375129 3.856248 5.770308 4.573253 4.191948 30 H 4.970482 4.697567 8.839646 7.756148 7.271778 31 H 3.713375 2.858192 8.860547 8.566155 8.416318 32 H 5.316824 4.573251 10.181966 9.532363 9.211523 33 O 3.580730 2.724314 8.558892 8.835702 8.880061 34 H 3.378353 2.758334 7.967415 8.343333 8.429955 35 O 5.699109 4.711880 10.874571 10.893114 10.801802 36 H 6.607727 5.637936 11.712609 11.730615 11.621951 37 O 5.833947 5.157682 10.266806 10.266128 10.153361 21 22 23 24 25 21 H 0.000000 22 C 7.198549 0.000000 23 C 8.219815 1.527167 0.000000 24 O 8.003191 2.367232 1.421751 0.000000 25 H 8.709595 3.218223 1.959839 0.970171 0.000000 26 H 9.229905 2.198279 1.100416 2.086315 2.372038 27 H 7.740913 1.095424 2.173203 3.305954 4.073104 28 H 6.974709 1.091813 2.182489 2.488119 3.440132 29 H 5.431817 2.183483 2.828884 2.855720 3.594600 30 H 8.511448 3.276274 2.189924 2.537674 2.349505 31 H 9.346643 3.102587 2.818534 4.185861 4.442579 32 H 10.333090 3.863697 2.824421 3.885897 3.746246 33 O 9.410519 4.962636 5.080614 6.331089 6.609145 34 H 8.838959 5.221083 5.464439 6.614262 6.928446 35 O 11.544663 5.986441 5.548683 6.796031 6.795212 36 H 12.354645 6.898276 6.362954 7.549797 7.459808 37 O 10.742190 6.686928 6.296661 7.291602 7.240473 26 27 28 29 30 26 H 0.000000 27 H 2.430596 0.000000 28 H 2.718693 1.780372 0.000000 29 H 3.891539 3.060366 2.441986 0.000000 30 H 2.816851 3.863380 4.093058 3.335744 0.000000 31 H 2.774082 2.677300 4.140339 4.384590 3.057948 32 H 2.510612 3.793909 4.791280 5.038626 2.507401 33 O 5.307224 4.477651 6.009852 5.504434 4.654876 34 H 5.856636 4.840375 6.239883 5.393834 4.895737 35 O 5.360808 5.498142 7.034792 6.963932 4.972213 36 H 6.149071 6.447730 7.949219 7.804969 5.594951 37 O 6.535737 6.498652 7.774356 6.829841 4.955419 31 32 33 34 35 31 H 0.000000 32 H 1.780802 0.000000 33 O 2.600215 3.890589 0.000000 34 H 3.305483 4.587431 0.973012 0.000000 35 O 2.896182 3.178692 2.460965 3.308464 0.000000 36 H 3.814013 3.816925 3.218989 3.956532 0.971363 37 O 4.148346 4.416216 2.637824 2.712548 2.633158 36 37 36 H 0.000000 37 O 2.635859 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.901486 -1.400093 -0.493448 2 8 0 3.518879 0.135931 -0.769081 3 6 0 3.075684 1.015168 0.278665 4 6 0 1.927192 1.858113 -0.261332 5 8 0 0.829190 1.007144 -0.604632 6 6 0 -0.346372 1.395461 0.108731 7 7 0 -1.116803 0.208461 0.401110 8 6 0 -2.432474 -0.012524 0.062414 9 7 0 -3.230898 0.861883 -0.604718 10 6 0 -4.444975 0.400953 -0.785769 11 7 0 -4.855665 -0.832481 -0.357997 12 6 0 -4.058983 -1.810421 0.338652 13 8 0 -4.572632 -2.863523 0.671435 14 6 0 -2.729645 -1.290464 0.534304 15 7 0 -1.628049 -1.855004 1.149384 16 6 0 -0.693473 -0.947482 1.047925 17 1 0 0.327377 -1.058002 1.386261 18 1 0 -5.828106 -1.105941 -0.448336 19 7 0 -5.399191 1.208479 -1.382340 20 1 0 -4.967523 2.014279 -1.821885 21 1 0 -6.044469 0.735016 -2.005571 22 6 0 0.169217 2.161575 1.337203 23 6 0 1.388508 2.884338 0.768710 24 8 0 0.908138 4.066680 0.142063 25 1 0 1.640933 4.479628 -0.341381 26 1 0 2.135545 3.123143 1.540606 27 1 0 0.464775 1.456094 2.121355 28 1 0 -0.562640 2.860905 1.746324 29 1 0 -0.985776 2.031627 -0.511230 30 1 0 2.266228 2.372359 -1.171201 31 1 0 2.747248 0.445138 1.153769 32 1 0 3.920950 1.649816 0.568593 33 8 0 2.646593 -2.018228 0.327445 34 1 0 2.025639 -2.437961 -0.293033 35 8 0 4.981887 -1.343212 0.710985 36 1 0 5.843169 -1.642113 0.375726 37 8 0 4.310510 -2.108575 -1.717387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3825311 0.1279441 0.1046309 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2210.0481079231 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.47D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999951 0.006612 -0.000429 0.007410 Ang= 1.14 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) = -1531.25511595 A.U. after 13 cycles NFock= 13 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 0.002734612 -0.002733834 -0.000745227 2 8 0.000377478 0.000024974 0.000272931 3 6 -0.000358573 -0.000305334 -0.000170863 4 6 0.000750724 0.000190464 0.000337443 5 8 -0.001176534 0.000414271 -0.000031216 6 6 0.001050318 0.001087663 0.000663352 7 7 0.000904440 -0.001532954 -0.000604517 8 6 -0.000807297 0.000166736 0.000452705 9 7 0.000185480 0.000183368 -0.000845532 10 6 0.001046715 0.000266343 0.001883888 11 7 -0.000357382 -0.001357415 -0.000735580 12 6 0.002006736 -0.000433071 0.000426501 13 8 -0.000662504 0.000626072 -0.000467632 14 6 0.000213391 0.000572977 0.000118957 15 7 -0.001620290 -0.001043734 -0.000132301 16 6 0.000385095 0.001160947 0.000651668 17 1 0.000229833 -0.000118288 -0.000332413 18 1 -0.000288683 0.000336508 0.000582561 19 7 -0.002488039 0.001014506 -0.002461889 20 1 0.000823556 -0.000497855 0.000641636 21 1 0.000905708 -0.000297310 0.000421482 22 6 -0.000725988 -0.000143793 -0.000825317 23 6 -0.000106136 -0.000812718 -0.000816827 24 8 -0.000104962 0.000258636 0.000541662 25 1 0.000136634 0.000042263 -0.000049702 26 1 -0.000043746 0.000062559 0.000209902 27 1 0.000228042 0.000274016 0.000251747 28 1 -0.000087002 -0.000305720 0.000127432 29 1 -0.000477626 0.000026380 -0.000304975 30 1 -0.000104048 -0.000043958 -0.000173486 31 1 -0.000112543 0.000110124 -0.000138335 32 1 0.000079197 0.000183606 0.000332791 33 8 -0.001555894 0.001879555 0.000115921 34 1 0.001109391 -0.000329570 0.000844217 35 8 -0.000973583 0.000618102 0.000887351 36 1 0.000455762 -0.000311162 -0.000464898 37 8 -0.001572281 0.000766646 -0.000463437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734612 RMS 0.000844249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002532977 RMS 0.000510503 Search for a local minimum. Step number 14 out of a maximum of 215 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 DE= -1.21D-04 DEPred=-2.04D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 2.2139D+00 1.6421D+00 Trust test= 5.90D-01 RLast= 5.47D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00352 0.00560 0.00697 0.00930 Eigenvalues --- 0.01201 0.01332 0.01577 0.01629 0.01771 Eigenvalues --- 0.01858 0.01920 0.02018 0.02028 0.02181 Eigenvalues --- 0.02360 0.02410 0.02609 0.02955 0.03103 Eigenvalues --- 0.03307 0.03646 0.03891 0.04553 0.04748 Eigenvalues --- 0.04999 0.05204 0.05562 0.05811 0.05904 Eigenvalues --- 0.06198 0.06707 0.07000 0.07633 0.07927 Eigenvalues --- 0.08235 0.08964 0.11331 0.12083 0.13011 Eigenvalues --- 0.13591 0.14284 0.14914 0.15822 0.15906 Eigenvalues --- 0.15955 0.15995 0.16015 0.16121 0.16493 Eigenvalues --- 0.16682 0.17199 0.19450 0.20707 0.21047 Eigenvalues --- 0.21248 0.22763 0.23523 0.23682 0.23964 Eigenvalues --- 0.25010 0.25123 0.25157 0.25270 0.25593 Eigenvalues --- 0.27422 0.28857 0.29266 0.30201 0.32032 Eigenvalues --- 0.32351 0.34078 0.34126 0.34165 0.34299 Eigenvalues --- 0.34314 0.34372 0.34391 0.35993 0.36973 Eigenvalues --- 0.38403 0.39421 0.39628 0.41133 0.42118 Eigenvalues --- 0.43850 0.44202 0.45015 0.45291 0.46252 Eigenvalues --- 0.47121 0.47820 0.48115 0.48916 0.50078 Eigenvalues --- 0.51224 0.51745 0.51836 0.52899 0.53752 Eigenvalues --- 0.55689 0.59817 0.62368 0.80198 0.93265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-3.37477193D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.79344 0.72507 -0.51852 Iteration 1 RMS(Cart)= 0.02345548 RMS(Int)= 0.00024446 Iteration 2 RMS(Cart)= 0.00029024 RMS(Int)= 0.00013957 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03637 -0.00013 -0.00172 0.00198 0.00026 3.03663 R2 3.06504 -0.00153 0.00378 -0.00451 -0.00072 3.06432 R3 3.05947 -0.00045 0.00329 -0.00292 0.00037 3.05984 R4 2.78199 0.00164 -0.00236 0.00263 0.00027 2.78226 R5 2.71704 -0.00070 0.00098 -0.00095 0.00003 2.71707 R6 2.87908 -0.00046 -0.00084 0.00074 -0.00011 2.87897 R7 2.06889 -0.00008 -0.00027 0.00019 -0.00009 2.06880 R8 2.07122 0.00015 -0.00082 0.00077 -0.00005 2.07117 R9 2.70410 -0.00014 -0.00196 0.00112 -0.00084 2.70326 R10 2.93018 -0.00035 0.00244 -0.00226 0.00018 2.93036 R11 2.07634 -0.00003 -0.00007 0.00017 0.00010 2.07644 R12 2.70014 0.00024 0.00012 0.00106 0.00119 2.70133 R13 2.73065 0.00103 -0.00433 0.00449 0.00016 2.73081 R14 2.90422 -0.00063 0.00444 -0.00482 -0.00037 2.90385 R15 2.06828 -0.00015 0.00005 -0.00010 -0.00004 2.06823 R16 2.60106 -0.00004 0.00089 -0.00059 0.00031 2.60137 R17 2.62786 -0.00025 0.00368 -0.00310 0.00060 2.62846 R18 2.56831 -0.00062 0.00028 -0.00104 -0.00077 2.56754 R19 2.63488 -0.00021 0.00078 -0.00093 -0.00017 2.63471 R20 2.47779 0.00035 0.00109 -0.00016 0.00093 2.47871 R21 2.58624 0.00074 -0.00587 0.00463 -0.00124 2.58501 R22 2.61747 -0.00128 0.00605 -0.00542 0.00063 2.61810 R23 2.72304 0.00013 0.00493 -0.00196 0.00297 2.72600 R24 1.91654 -0.00003 0.00034 -0.00033 0.00001 1.91655 R25 2.30175 -0.00039 -0.00036 -0.00030 -0.00066 2.30109 R26 2.72263 -0.00005 -0.00134 0.00030 -0.00104 2.72159 R27 2.61202 -0.00038 0.00208 -0.00166 0.00040 2.61243 R28 2.46920 0.00069 -0.00344 0.00302 -0.00042 2.46879 R29 2.04302 0.00021 0.00027 -0.00034 -0.00006 2.04296 R30 1.91679 -0.00033 0.00183 -0.00189 -0.00005 1.91674 R31 1.91690 -0.00027 0.00191 -0.00191 0.00001 1.91691 R32 2.88593 -0.00003 0.00207 -0.00194 0.00013 2.88606 R33 2.07005 -0.00019 0.00018 -0.00061 -0.00043 2.06962 R34 2.06323 0.00009 -0.00048 0.00064 0.00016 2.06339 R35 2.68672 0.00055 -0.00334 0.00257 -0.00077 2.68595 R36 2.07949 -0.00009 0.00041 -0.00040 0.00001 2.07950 R37 1.83336 -0.00002 0.00003 -0.00007 -0.00004 1.83332 R38 1.83873 -0.00026 0.00053 -0.00034 0.00019 1.83892 R39 1.83561 -0.00009 0.00050 -0.00031 0.00019 1.83580 A1 1.84098 -0.00213 0.00092 -0.00326 -0.00227 1.83871 A2 1.82651 0.00018 0.00339 -0.00185 0.00160 1.82811 A3 1.96449 0.00025 -0.00390 0.00162 -0.00231 1.96217 A4 1.72458 0.00037 -0.00800 0.00491 -0.00306 1.72153 A5 2.04017 0.00140 0.00530 0.00029 0.00561 2.04578 A6 2.03756 -0.00033 0.00180 -0.00187 -0.00001 2.03755 A7 2.13292 -0.00253 0.00222 -0.00308 -0.00086 2.13206 A8 1.88854 -0.00017 -0.00069 0.00097 0.00028 1.88882 A9 1.93537 -0.00045 -0.00467 0.00412 -0.00056 1.93481 A10 1.88508 0.00065 0.00053 -0.00075 -0.00022 1.88486 A11 1.92329 -0.00025 -0.00031 0.00111 0.00079 1.92408 A12 1.93343 0.00020 0.00433 -0.00508 -0.00075 1.93268 A13 1.89800 0.00005 0.00085 -0.00042 0.00042 1.89842 A14 1.91180 -0.00043 0.00016 0.00021 0.00038 1.91219 A15 1.97427 -0.00024 0.00063 -0.00163 -0.00100 1.97327 A16 1.89637 0.00029 0.00023 0.00017 0.00040 1.89677 A17 1.86124 0.00032 -0.00019 0.00029 0.00008 1.86132 A18 1.89276 -0.00019 0.00118 -0.00114 0.00003 1.89279 A19 1.92574 0.00023 -0.00197 0.00209 0.00013 1.92587 A20 1.92827 -0.00034 0.00272 -0.00268 0.00000 1.92827 A21 1.89276 -0.00025 0.00307 -0.00208 0.00101 1.89377 A22 1.83231 0.00006 -0.00133 0.00155 0.00022 1.83252 A23 1.93458 -0.00005 0.00203 -0.00388 -0.00188 1.93270 A24 2.01155 0.00016 0.00336 -0.00290 0.00046 2.01201 A25 1.85522 -0.00002 -0.00346 0.00353 0.00008 1.85530 A26 1.93802 0.00008 -0.00330 0.00329 0.00001 1.93802 A27 2.20400 -0.00016 -0.00168 0.00065 -0.00115 2.20286 A28 2.23273 -0.00003 0.00352 -0.00231 0.00108 2.23381 A29 1.84625 0.00019 -0.00173 0.00153 -0.00022 1.84603 A30 2.18834 0.00014 -0.00238 0.00214 -0.00026 2.18808 A31 1.84169 -0.00008 0.00135 -0.00125 0.00014 1.84183 A32 2.25312 -0.00005 0.00103 -0.00088 0.00013 2.25325 A33 1.96662 0.00004 -0.00045 0.00027 -0.00018 1.96644 A34 2.15498 0.00013 -0.00070 0.00097 0.00028 2.15526 A35 2.08566 0.00043 -0.00171 0.00196 0.00025 2.08590 A36 2.04129 -0.00055 0.00253 -0.00291 -0.00038 2.04091 A37 2.21037 -0.00050 0.00227 -0.00257 -0.00034 2.21003 A38 2.09774 -0.00042 0.00511 -0.00538 -0.00032 2.09743 A39 1.97164 0.00092 -0.00760 0.00824 0.00060 1.97224 A40 2.07797 0.00064 -0.00389 0.00388 0.00001 2.07798 A41 1.90800 -0.00000 -0.00160 0.00088 -0.00069 1.90731 A42 2.29697 -0.00062 0.00555 -0.00479 0.00078 2.29775 A43 2.07312 0.00040 -0.00056 0.00134 0.00079 2.07390 A44 1.93380 0.00023 -0.00166 0.00156 -0.00009 1.93371 A45 2.27624 -0.00062 0.00222 -0.00292 -0.00070 2.27554 A46 1.82535 -0.00009 0.00141 -0.00128 0.00015 1.82550 A47 1.97765 -0.00024 0.00059 -0.00060 0.00003 1.97768 A48 2.11530 0.00044 0.00048 -0.00018 0.00027 2.11556 A49 2.18961 -0.00021 -0.00168 0.00134 -0.00037 2.18924 A50 1.93543 0.00129 -0.00623 0.01059 0.00351 1.93895 A51 2.01611 0.00080 -0.00150 0.00589 0.00359 2.01969 A52 1.95549 -0.00018 0.00429 -0.00187 0.00113 1.95662 A53 1.77850 0.00018 0.00011 -0.00012 -0.00000 1.77850 A54 1.91950 0.00021 0.00023 0.00231 0.00253 1.92203 A55 1.97572 -0.00029 0.00163 -0.00344 -0.00183 1.97389 A56 1.93463 -0.00017 0.00172 -0.00097 0.00073 1.93535 A57 1.95145 0.00012 -0.00436 0.00313 -0.00121 1.95024 A58 1.90195 -0.00003 0.00071 -0.00083 -0.00011 1.90183 A59 1.78384 -0.00025 0.00008 0.00009 0.00014 1.78397 A60 1.95516 0.00000 -0.00001 0.00048 0.00049 1.95566 A61 1.95385 0.00020 -0.00165 0.00101 -0.00064 1.95321 A62 1.86282 0.00034 -0.00088 0.00108 0.00022 1.86304 A63 1.96448 -0.00010 -0.00129 0.00076 -0.00053 1.96395 A64 1.93700 -0.00019 0.00342 -0.00309 0.00033 1.93733 A65 1.89484 -0.00009 0.00207 -0.00202 0.00005 1.89489 A66 1.91284 0.00182 0.00038 0.00681 0.00719 1.92003 A67 1.90088 0.00090 -0.00384 0.00574 0.00190 1.90278 D1 0.88483 -0.00050 -0.00775 -0.00172 -0.00942 0.87541 D2 -0.92493 -0.00026 -0.00051 -0.00534 -0.00588 -0.93082 D3 3.12856 -0.00014 -0.00284 -0.00269 -0.00553 3.12303 D4 1.63859 -0.00065 -0.01861 -0.02105 -0.03959 1.59900 D5 -2.76016 -0.00087 -0.01730 -0.02217 -0.03948 -2.79965 D6 -0.55928 -0.00022 -0.01783 -0.02071 -0.03861 -0.59790 D7 -1.97994 -0.00108 0.00335 0.00113 0.00440 -1.97554 D8 2.40703 0.00101 0.00389 0.00345 0.00742 2.41445 D9 0.20435 -0.00083 0.00213 0.00051 0.00266 0.20700 D10 -2.41862 0.00116 0.00621 0.01486 0.02107 -2.39755 D11 -0.30739 0.00047 0.00252 0.01938 0.02189 -0.28550 D12 1.77066 0.00066 0.00112 0.02081 0.02194 1.79260 D13 1.09953 -0.00093 -0.00898 -0.00576 -0.01473 1.08480 D14 -3.11003 -0.00098 -0.00870 -0.00630 -0.01501 -3.12504 D15 -0.96529 -0.00063 -0.01062 -0.00460 -0.01522 -0.98052 D16 -1.01918 -0.00012 -0.00260 -0.01211 -0.01470 -1.03388 D17 1.05444 -0.00016 -0.00233 -0.01264 -0.01498 1.03946 D18 -3.08401 0.00019 -0.00425 -0.01095 -0.01519 -3.09921 D19 -3.12034 -0.00014 -0.00625 -0.00902 -0.01526 -3.13560 D20 -1.04672 -0.00018 -0.00597 -0.00955 -0.01554 -1.06226 D21 1.09802 0.00016 -0.00790 -0.00786 -0.01575 1.08226 D22 2.14103 -0.00054 0.00108 -0.00338 -0.00228 2.13875 D23 -0.00125 -0.00019 0.00034 -0.00171 -0.00135 -0.00260 D24 -2.07508 -0.00054 0.00214 -0.00373 -0.00156 -2.07664 D25 -1.71037 0.00055 -0.00146 0.00219 0.00075 -1.70962 D26 2.58479 0.00029 -0.00048 0.00070 0.00022 2.58500 D27 0.39596 0.00038 -0.00375 0.00364 -0.00011 0.39585 D28 0.39228 0.00008 -0.00101 0.00167 0.00068 0.39296 D29 -1.59575 -0.00018 -0.00003 0.00017 0.00015 -1.59560 D30 2.49861 -0.00009 -0.00330 0.00312 -0.00018 2.49843 D31 2.44446 0.00017 -0.00076 0.00158 0.00083 2.44529 D32 0.45643 -0.00009 0.00022 0.00008 0.00030 0.45673 D33 -1.73240 -0.00000 -0.00305 0.00303 -0.00002 -1.73242 D34 -2.55149 0.00002 -0.00398 0.00415 0.00017 -2.55132 D35 -0.39252 0.00010 0.00092 0.00048 0.00139 -0.39113 D36 1.70139 0.00021 -0.00273 0.00328 0.00053 1.70192 D37 -2.17223 -0.00008 0.01551 -0.01300 0.00254 -2.16969 D38 0.94444 -0.00028 0.00994 -0.02087 -0.01094 0.93350 D39 2.06364 -0.00008 0.01298 -0.01171 0.00127 2.06491 D40 -1.10288 -0.00027 0.00741 -0.01958 -0.01220 -1.11508 D41 -0.09129 -0.00028 0.01761 -0.01672 0.00090 -0.09039 D42 3.02538 -0.00047 0.01204 -0.02459 -0.01258 3.01280 D43 0.62344 0.00006 -0.00197 0.00100 -0.00099 0.62245 D44 -1.42938 0.00008 -0.00409 0.00119 -0.00291 -1.43229 D45 2.72179 0.00016 -0.00630 0.00297 -0.00334 2.71845 D46 2.70453 -0.00013 0.00286 -0.00217 0.00068 2.70520 D47 0.65170 -0.00011 0.00074 -0.00198 -0.00124 0.65046 D48 -1.48031 -0.00002 -0.00147 -0.00020 -0.00167 -1.48198 D49 -1.46818 0.00003 -0.00182 0.00297 0.00112 -1.46706 D50 2.76218 0.00005 -0.00394 0.00316 -0.00080 2.76138 D51 0.63017 0.00014 -0.00615 0.00493 -0.00123 0.62894 D52 -0.00497 -0.00026 -0.00479 -0.00694 -0.01166 -0.01663 D53 3.12777 -0.00012 -0.00411 -0.00632 -0.01034 3.11743 D54 -3.12613 -0.00010 -0.00017 -0.00044 -0.00064 -3.12678 D55 0.00661 0.00004 0.00051 0.00018 0.00068 0.00728 D56 -3.13026 0.00050 0.01023 0.00294 0.01322 -3.11704 D57 -0.02469 0.00014 -0.00821 0.01932 0.01113 -0.01356 D58 -0.00955 0.00033 0.00555 -0.00366 0.00190 -0.00764 D59 3.09602 -0.00003 -0.01289 0.01272 -0.00018 3.09584 D60 -3.13163 0.00006 0.00107 0.00076 0.00184 -3.12978 D61 0.02096 -0.00012 0.00023 -0.00002 0.00020 0.02116 D62 3.13185 -0.00022 -0.00315 -0.00011 -0.00323 3.12862 D63 -0.00219 -0.00037 -0.00602 0.00310 -0.00290 -0.00509 D64 -0.01904 -0.00008 -0.00244 0.00057 -0.00185 -0.02089 D65 3.13010 -0.00023 -0.00532 0.00378 -0.00152 3.12859 D66 -0.00952 0.00008 0.00046 -0.00046 -0.00002 -0.00954 D67 3.07650 0.00026 0.00332 -0.00005 0.00325 3.07975 D68 -0.00246 0.00014 0.00122 0.00039 0.00163 -0.00083 D69 3.04361 0.00023 -0.00393 0.00490 0.00090 3.04451 D70 -3.08978 -0.00006 -0.00147 -0.00015 -0.00158 -3.09137 D71 -0.04371 0.00003 -0.00662 0.00436 -0.00232 -0.04603 D72 0.24384 -0.00090 -0.01500 -0.00088 -0.01632 0.22752 D73 2.49269 0.00074 -0.02011 0.01138 -0.00828 2.48441 D74 -2.94976 -0.00071 -0.01240 -0.00038 -0.01323 -2.96299 D75 -0.70091 0.00093 -0.01751 0.01187 -0.00519 -0.70611 D76 3.12559 0.00032 0.00333 -0.00137 0.00204 3.12763 D77 0.00495 -0.00031 -0.00311 0.00017 -0.00294 0.00201 D78 0.07365 0.00029 0.00781 -0.00500 0.00277 0.07642 D79 -3.04699 -0.00033 0.00137 -0.00347 -0.00222 -3.04920 D80 0.00453 0.00025 0.00342 -0.00057 0.00283 0.00736 D81 3.13685 0.00044 0.00695 -0.00449 0.00243 3.13927 D82 -3.11257 -0.00050 -0.00407 0.00106 -0.00299 -3.11556 D83 0.01975 -0.00031 -0.00055 -0.00285 -0.00339 0.01636 D84 -0.00345 0.00057 0.00920 -0.00520 0.00399 0.00054 D85 -3.13634 0.00039 0.00589 -0.00153 0.00436 -3.13199 D86 0.00799 -0.00055 -0.00901 0.00542 -0.00360 0.00439 D87 -3.09578 -0.00019 0.01032 -0.01175 -0.00142 -3.09720 D88 -0.60253 -0.00008 0.00173 -0.00160 0.00012 -0.60241 D89 1.45262 -0.00005 0.00140 -0.00058 0.00082 1.45345 D90 -2.70147 -0.00012 0.00428 -0.00323 0.00106 -2.70041 D91 1.43939 0.00018 0.00278 0.00058 0.00335 1.44275 D92 -2.78864 0.00021 0.00246 0.00160 0.00406 -2.78459 D93 -0.65955 0.00014 0.00534 -0.00105 0.00429 -0.65526 D94 -2.71780 0.00010 0.00188 0.00101 0.00288 -2.71493 D95 -0.66265 0.00013 0.00156 0.00203 0.00358 -0.65907 D96 1.46644 0.00006 0.00444 -0.00062 0.00382 1.47026 D97 -1.05804 -0.00016 -0.00525 -0.00139 -0.00666 -1.06470 D98 -2.99684 -0.00005 -0.00486 -0.00233 -0.00718 -3.00402 D99 1.14001 -0.00004 -0.00479 -0.00209 -0.00687 1.13314 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.157035 0.001800 NO RMS Displacement 0.023441 0.001200 NO Predicted change in Energy=-1.630440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.304469 -0.464463 0.393489 2 8 0 -0.067709 0.259576 1.808368 3 6 0 1.237999 0.377346 2.398757 4 6 0 1.117345 0.072557 3.886560 5 8 0 0.664505 -1.272636 4.064680 6 6 0 1.596983 -2.013810 4.854973 7 7 0 1.604774 -3.382591 4.391676 8 6 0 1.371337 -4.501982 5.158135 9 7 0 1.111008 -4.501749 6.491648 10 6 0 0.941058 -5.709721 6.973753 11 7 0 1.007753 -6.843156 6.210795 12 6 0 1.265968 -6.912395 4.793246 13 8 0 1.309456 -8.002578 4.252542 14 6 0 1.452072 -5.580396 4.278147 15 7 0 1.722301 -5.146521 2.993677 16 6 0 1.802845 -3.846561 3.095464 17 1 0 1.966773 -3.162537 2.274496 18 1 0 0.952264 -7.756321 6.648567 19 7 0 0.740873 -5.879754 8.334068 20 1 0 0.539248 -4.994779 8.786794 21 1 0 0.077572 -6.601660 8.594567 22 6 0 2.929449 -1.263036 4.706074 23 6 0 2.466302 0.190874 4.642154 24 8 0 2.289900 0.623832 5.984409 25 1 0 1.877001 1.501672 5.974132 26 1 0 3.179858 0.837612 4.109709 27 1 0 3.425119 -1.556264 3.774523 28 1 0 3.612709 -1.433536 5.540538 29 1 0 1.278688 -2.045578 5.901645 30 1 0 0.372830 0.751087 4.325496 31 1 0 1.943138 -0.314168 1.926427 32 1 0 1.590060 1.403079 2.240101 33 8 0 0.454047 -1.892940 0.510032 34 1 0 -0.163318 -2.572419 0.832701 35 8 0 0.718775 0.271980 -0.622590 36 1 0 0.207206 0.770646 -1.280900 37 8 0 -1.724193 -0.485761 0.004100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606914 0.000000 3 C 2.666261 1.437811 0.000000 4 C 3.809395 2.399627 1.523487 0.000000 5 O 3.881971 2.823960 2.413842 1.430502 0.000000 6 C 5.091251 4.149853 3.446664 2.349639 1.429481 7 N 5.305297 4.768234 4.271227 3.525731 2.333011 8 C 6.466200 5.997018 5.607119 4.754768 3.481943 9 N 7.449215 6.781792 6.369729 5.264105 4.064075 10 C 8.506700 7.958097 7.620442 6.557177 5.312900 11 N 8.732165 8.425365 8.168249 7.296654 5.979491 12 C 7.962409 7.881963 7.672984 7.045120 5.718342 13 O 8.620917 8.725466 8.582817 8.085707 6.763384 14 C 6.659487 6.520338 6.250809 5.676377 4.384361 15 N 5.726294 5.816784 5.576880 5.329352 4.156076 16 C 4.814564 4.692115 4.318083 4.056504 2.976622 17 H 3.997040 4.008397 3.616258 3.712965 2.910736 18 H 9.688993 9.419261 9.181452 8.303449 6.985517 19 N 9.668036 8.996106 8.638654 7.439897 6.281643 20 H 9.575134 8.756430 8.375858 7.072792 6.014016 21 H 10.250309 9.651433 9.404317 8.233568 7.018751 22 C 5.449251 4.438243 3.297813 2.395649 2.354029 23 C 5.114469 3.802140 2.564436 1.550679 2.392031 24 O 6.258876 4.809399 3.744884 2.465717 3.150216 25 H 6.306194 4.762173 3.802071 2.641478 3.579517 26 H 5.257968 4.022062 2.628691 2.211123 3.283622 27 H 5.151043 4.400328 3.227240 2.826912 2.790273 28 H 6.540298 5.508284 4.334666 3.351239 3.300902 29 H 5.945258 4.886863 4.259394 2.927985 2.085450 30 H 4.170969 2.602228 2.144883 1.098804 2.061203 31 H 2.724743 2.094427 1.094764 2.161853 2.669398 32 H 3.238353 2.059657 1.096014 2.169003 3.368262 33 O 1.621566 2.567340 3.055497 3.962838 3.614497 34 H 2.157848 2.996876 3.621786 4.238166 3.580561 35 O 1.619195 2.555048 3.067448 4.531122 4.935513 36 H 2.142634 3.143302 3.841496 5.293234 5.741023 37 O 1.472309 2.560245 3.905626 4.843506 4.776334 6 7 8 9 10 6 C 0.000000 7 N 1.445084 0.000000 8 C 2.516709 1.376586 0.000000 9 N 3.017403 2.430268 1.358686 0.000000 10 C 4.310362 3.538810 2.222665 1.311679 0.000000 11 N 5.050547 3.954888 2.592563 2.360450 1.367928 12 C 4.910144 3.568692 2.440151 2.952929 2.511295 13 O 6.025856 4.631506 3.616366 4.160382 3.577415 14 C 3.615835 2.206026 1.394229 2.485838 2.746662 15 N 3.646095 2.253811 2.285495 3.609046 4.094941 16 C 2.548965 1.390922 2.206896 3.527318 4.388071 17 H 2.848715 2.159147 3.234816 4.506683 5.442725 18 H 6.050544 4.964760 3.603850 3.262217 2.072304 19 N 5.270916 4.746009 3.518848 2.330324 1.385440 20 H 5.046206 4.801204 3.755314 2.416129 1.989902 21 H 6.110773 5.509905 4.229839 3.146408 2.041618 22 C 1.536652 2.519151 3.622546 4.121197 5.372994 23 C 2.379420 3.684376 4.846450 5.222850 6.525315 24 O 2.951765 4.365504 5.272614 5.283811 6.550730 25 H 3.699938 5.141430 6.079918 6.074178 7.340260 26 H 3.345372 4.513370 5.734214 6.201818 7.488827 27 H 2.172280 2.651415 3.848332 4.627501 5.801451 28 H 2.206778 3.024980 3.819076 4.071493 5.241906 29 H 1.094460 2.043023 2.568134 2.531600 3.832669 30 H 3.069780 4.313857 5.411565 5.729696 7.005582 31 H 3.403672 3.950590 5.320590 6.250561 7.455981 32 H 4.302642 5.247106 6.590334 7.291923 8.568581 33 O 4.494377 4.313976 5.408640 6.558751 7.522279 34 H 4.425989 4.055716 4.978731 6.113093 6.983898 35 O 5.999982 6.267675 7.525513 8.576405 9.671328 36 H 6.879942 7.168032 8.403391 9.435439 10.520122 37 O 6.074217 6.222899 7.230243 8.139706 9.108753 11 12 13 14 15 11 N 0.000000 12 C 1.442538 0.000000 13 O 2.295657 1.217683 0.000000 14 C 2.350981 1.440202 2.426512 0.000000 15 N 3.706615 2.562225 3.148371 1.382438 0.000000 16 C 4.395116 3.545425 4.342204 2.127901 1.306425 17 H 5.473676 4.571287 5.269794 3.182071 2.124425 18 H 1.014196 2.062241 2.434988 3.256279 4.556560 19 N 2.346839 3.725519 4.635572 4.128670 5.479107 20 H 3.204958 4.489298 5.495408 4.637250 5.914629 21 H 2.570199 3.994857 4.725811 4.643675 6.016023 22 C 6.090553 5.889823 6.946329 4.583160 4.412592 23 C 7.352930 7.205557 8.283884 5.871006 5.635495 24 O 7.579648 7.698183 8.852998 6.488893 6.524080 25 H 8.393316 8.518472 9.675574 7.294697 7.287353 26 H 8.253896 8.012041 9.037021 6.648642 6.259381 27 H 6.303198 5.864117 6.801433 4.510010 4.049600 28 H 6.041443 6.006957 7.079281 4.843390 4.883278 29 H 4.815157 4.991454 6.181127 3.893680 4.274216 30 H 7.850478 7.729517 8.803933 6.422981 6.194885 31 H 7.865013 7.225912 8.057543 5.788340 4.953729 32 H 9.170925 8.704635 9.622631 7.276097 6.594136 33 O 7.570332 6.648312 7.215662 5.365824 4.285178 34 H 6.966670 6.046831 6.584147 4.850619 3.853749 35 O 9.869338 9.013653 9.622065 7.668459 6.591253 36 H 10.711505 9.851159 10.430886 8.531613 7.455226 37 O 9.295325 8.554450 9.151766 7.369630 6.522161 16 17 18 19 20 16 C 0.000000 17 H 1.081087 0.000000 18 H 5.351099 6.423752 0.000000 19 N 5.718796 6.753112 2.531226 0.000000 20 H 5.941911 6.914113 3.516917 1.014294 0.000000 21 H 6.388057 7.439083 2.425952 1.014385 1.682903 22 C 3.246213 3.232247 7.060120 6.266282 6.024221 23 C 4.374163 4.135299 8.335221 7.311625 6.912494 24 O 5.344870 5.310787 8.512188 7.086396 6.518200 25 H 6.074193 5.954008 9.328474 7.832339 7.204479 26 H 4.986615 4.565169 9.233832 8.301618 7.928728 27 H 2.887621 2.637606 7.267452 6.832803 6.728632 28 H 3.882871 4.045440 6.948619 5.984990 5.715487 29 H 3.375341 3.857106 5.768625 4.572399 4.191496 30 H 4.969536 4.697202 8.837896 7.757072 7.276390 31 H 3.723456 2.869654 8.869390 8.571992 8.422805 32 H 5.323123 4.581259 10.185085 9.534002 9.213901 33 O 3.510035 2.648310 8.503474 8.785926 8.839312 34 H 3.257197 2.638996 7.870303 8.247820 8.344400 35 O 5.653452 4.663316 10.834107 10.865820 10.784595 36 H 6.558751 5.586308 11.667936 11.703001 11.606413 37 O 5.769879 5.093433 10.206538 10.225463 10.128678 21 22 23 24 25 21 H 0.000000 22 C 7.194059 0.000000 23 C 8.213776 1.527235 0.000000 24 O 7.994690 2.367158 1.421344 0.000000 25 H 8.704517 3.218576 1.959498 0.970151 0.000000 26 H 9.223931 2.197971 1.100423 2.086199 2.369491 27 H 7.739181 1.095198 2.173616 3.305319 4.072582 28 H 6.966620 1.091900 2.181754 2.485882 3.437460 29 H 5.427006 2.183294 2.828155 2.855722 3.598085 30 H 8.507352 3.276864 2.190145 2.538374 2.354551 31 H 9.352913 3.098322 2.811395 4.179390 4.436842 32 H 10.331636 3.870808 2.829682 3.888038 3.746338 33 O 9.363412 4.912348 5.046374 6.298675 6.588216 34 H 8.748679 5.126667 5.390976 6.540214 6.869894 35 O 11.515818 5.969759 5.547789 6.800344 6.809580 36 H 12.324470 6.884063 6.365706 7.559357 7.480515 37 O 10.697977 6.661014 6.287259 7.287540 7.249812 26 27 28 29 30 26 H 0.000000 27 H 2.429639 0.000000 28 H 2.718960 1.780186 0.000000 29 H 3.890792 3.061248 2.439805 0.000000 30 H 2.816639 3.865735 4.092154 3.335590 0.000000 31 H 2.760940 2.674795 4.135487 4.386528 3.058785 32 H 2.518460 3.805207 4.798997 5.039552 2.501123 33 O 5.276707 4.426909 5.957700 5.456448 4.642762 34 H 5.791711 4.750134 6.141594 5.296332 4.851058 35 O 5.363909 5.477352 7.019102 6.946238 4.983250 36 H 6.156282 6.428590 7.936491 7.788975 5.608876 37 O 6.531237 6.471281 7.748093 6.799365 4.960016 31 32 33 34 35 31 H 0.000000 32 H 1.781008 0.000000 33 O 2.591542 3.891967 0.000000 34 H 3.276140 4.567241 0.973112 0.000000 35 O 2.887928 3.198988 2.457600 3.314600 0.000000 36 H 3.804895 3.835323 3.219171 3.972491 0.971464 37 O 4.144165 4.421729 2.642130 2.734420 2.633439 36 37 36 H 0.000000 37 O 2.638196 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.867295 -1.412623 -0.489270 2 8 0 3.515775 0.128995 -0.775660 3 6 0 3.087479 1.022570 0.266159 4 6 0 1.936880 1.864184 -0.271260 5 8 0 0.838725 1.012787 -0.611135 6 6 0 -0.334885 1.399156 0.107735 7 7 0 -1.103854 0.211713 0.402575 8 6 0 -2.420275 -0.009116 0.066035 9 7 0 -3.222789 0.870275 -0.588695 10 6 0 -4.437394 0.408920 -0.768662 11 7 0 -4.844228 -0.828643 -0.351347 12 6 0 -4.042301 -1.812257 0.334461 13 8 0 -4.551834 -2.870084 0.657149 14 6 0 -2.713145 -1.292065 0.526626 15 7 0 -1.607052 -1.861446 1.129533 16 6 0 -0.675688 -0.950065 1.036302 17 1 0 0.346469 -1.062025 1.370083 18 1 0 -5.816615 -1.102605 -0.440810 19 7 0 -5.395111 1.219198 -1.356598 20 1 0 -4.970922 2.037424 -1.780111 21 1 0 -6.038946 0.753426 -1.987083 22 6 0 0.184379 2.165953 1.333985 23 6 0 1.400855 2.889906 0.760814 24 8 0 0.917481 4.071917 0.136781 25 1 0 1.649651 4.488990 -0.344022 26 1 0 2.150644 3.128453 1.530126 27 1 0 0.482402 1.463254 2.119385 28 1 0 -0.547226 2.865813 1.742880 29 1 0 -0.976313 2.034854 -0.510570 30 1 0 2.272820 2.378753 -1.182157 31 1 0 2.766905 0.463947 1.151416 32 1 0 3.938321 1.657416 0.538712 33 8 0 2.603537 -1.993342 0.344490 34 1 0 1.948357 -2.373964 -0.266093 35 8 0 4.952670 -1.371566 0.711592 36 1 0 5.807978 -1.687386 0.376258 37 8 0 4.257752 -2.135931 -1.710770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3816976 0.1291800 0.1052334 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2213.0469449852 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000141 -0.000669 0.001200 Ang= 0.16 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) = -1531.25534255 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.002428941 -0.002276437 -0.000712017 2 8 0.000525759 0.000433184 0.000380812 3 6 -0.000563566 -0.000421880 -0.000252103 4 6 0.000878052 0.000446901 0.000455888 5 8 -0.001016676 -0.000165980 -0.000042750 6 6 0.000977251 0.001285442 0.000484074 7 7 0.000623623 -0.001599156 -0.000611756 8 6 -0.000449019 0.000265263 0.000348731 9 7 0.000183613 -0.000132077 -0.000443707 10 6 0.000442955 0.000715100 0.002519544 11 7 -0.000048177 -0.001619622 -0.001499499 12 6 0.000997832 -0.000374887 0.001152214 13 8 -0.000364845 0.000387414 -0.000505249 14 6 0.000238899 0.000733471 -0.000289188 15 7 -0.001055777 -0.001342975 0.000113361 16 6 -0.000016085 0.001548205 0.000679721 17 1 0.000388079 -0.000069712 -0.000242555 18 1 -0.000240427 0.000340261 0.000552268 19 7 -0.001994380 0.001110963 -0.002481648 20 1 0.000661398 -0.000499465 0.000300819 21 1 0.000991825 -0.000298800 0.000159600 22 6 -0.000711477 -0.000046887 -0.000395868 23 6 -0.000094817 -0.000774980 -0.001098693 24 8 -0.000101564 0.000331681 0.000733273 25 1 0.000089152 0.000031814 -0.000042000 26 1 -0.000021309 0.000094459 0.000226636 27 1 0.000117764 0.000148729 0.000099657 28 1 -0.000024257 -0.000290734 0.000038695 29 1 -0.000333907 -0.000058101 -0.000280555 30 1 -0.000103237 -0.000121574 -0.000160252 31 1 -0.000039683 0.000147842 -0.000090292 32 1 0.000123566 0.000162122 0.000292909 33 8 -0.001523010 0.001436959 -0.000286319 34 1 0.000883483 -0.000035414 0.000750572 35 8 -0.001054308 0.000455320 0.000947163 36 1 0.000401086 -0.000449720 -0.000291368 37 8 -0.001196752 0.000503273 -0.000510118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519544 RMS 0.000801526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001973088 RMS 0.000411640 Search for a local minimum. Step number 15 out of a maximum of 215 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 DE= -2.27D-04 DEPred=-1.63D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.7617D+00 3.0673D-01 Trust test= 1.39D+00 RLast= 1.02D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00350 0.00618 0.00711 0.00909 Eigenvalues --- 0.01148 0.01326 0.01371 0.01584 0.01630 Eigenvalues --- 0.01847 0.01901 0.02019 0.02036 0.02153 Eigenvalues --- 0.02320 0.02412 0.02583 0.02748 0.03090 Eigenvalues --- 0.03444 0.03629 0.03882 0.04439 0.04557 Eigenvalues --- 0.04939 0.05194 0.05561 0.05739 0.05890 Eigenvalues --- 0.06191 0.06714 0.07005 0.07631 0.07784 Eigenvalues --- 0.08167 0.08959 0.11330 0.12093 0.13013 Eigenvalues --- 0.13408 0.14244 0.14376 0.15229 0.15859 Eigenvalues --- 0.15959 0.16004 0.16032 0.16093 0.16206 Eigenvalues --- 0.16723 0.17107 0.19447 0.20770 0.20989 Eigenvalues --- 0.21402 0.22165 0.23191 0.23665 0.23896 Eigenvalues --- 0.25009 0.25034 0.25143 0.25323 0.25703 Eigenvalues --- 0.27522 0.27786 0.29354 0.30217 0.31278 Eigenvalues --- 0.32376 0.34089 0.34113 0.34177 0.34293 Eigenvalues --- 0.34310 0.34356 0.34395 0.35928 0.37741 Eigenvalues --- 0.38488 0.39153 0.39565 0.41028 0.42040 Eigenvalues --- 0.43594 0.44228 0.45015 0.45291 0.46252 Eigenvalues --- 0.47112 0.47889 0.48070 0.48765 0.50077 Eigenvalues --- 0.51242 0.51747 0.51859 0.52902 0.53659 Eigenvalues --- 0.55029 0.59779 0.62561 0.79614 0.93270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-7.78566511D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.81311 -2.00000 1.15331 -0.96642 Iteration 1 RMS(Cart)= 0.11551398 RMS(Int)= 0.00575328 Iteration 2 RMS(Cart)= 0.00718282 RMS(Int)= 0.00032195 Iteration 3 RMS(Cart)= 0.00010554 RMS(Int)= 0.00030393 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00030393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03663 0.00027 -0.00199 0.00651 0.00452 3.04115 R2 3.06432 -0.00150 0.00597 -0.01174 -0.00577 3.05855 R3 3.05984 -0.00082 0.00680 -0.00887 -0.00207 3.05777 R4 2.78226 0.00128 -0.00422 0.00566 0.00143 2.78370 R5 2.71707 -0.00054 0.00188 -0.00279 -0.00091 2.71616 R6 2.87897 -0.00023 -0.00189 0.00224 0.00036 2.87933 R7 2.06880 -0.00008 -0.00065 0.00008 -0.00057 2.06823 R8 2.07117 0.00015 -0.00168 0.00188 0.00021 2.07137 R9 2.70326 0.00020 -0.00552 0.00476 -0.00078 2.70247 R10 2.93036 -0.00033 0.00530 -0.00490 0.00038 2.93074 R11 2.07644 -0.00007 0.00016 -0.00006 0.00010 2.07654 R12 2.70133 0.00013 0.00274 0.00231 0.00506 2.70638 R13 2.73081 0.00087 -0.00879 0.01002 0.00123 2.73204 R14 2.90385 -0.00064 0.00780 -0.01113 -0.00330 2.90055 R15 2.06823 -0.00017 0.00008 -0.00073 -0.00065 2.06759 R16 2.60137 -0.00009 0.00248 -0.00149 0.00107 2.60244 R17 2.62846 -0.00048 0.00830 -0.00774 0.00066 2.62912 R18 2.56754 -0.00040 -0.00091 -0.00162 -0.00255 2.56499 R19 2.63471 -0.00010 0.00111 -0.00188 -0.00083 2.63388 R20 2.47871 0.00002 0.00363 -0.00153 0.00210 2.48081 R21 2.58501 0.00108 -0.01411 0.01261 -0.00148 2.58353 R22 2.61810 -0.00197 0.01407 -0.01443 -0.00036 2.61774 R23 2.72600 -0.00049 0.01510 -0.00807 0.00705 2.73305 R24 1.91655 -0.00005 0.00072 -0.00083 -0.00011 1.91644 R25 2.30109 -0.00014 -0.00206 -0.00009 -0.00215 2.29894 R26 2.72159 0.00022 -0.00450 0.00258 -0.00191 2.71967 R27 2.61243 -0.00049 0.00489 -0.00456 0.00022 2.61265 R28 2.46879 0.00095 -0.00765 0.00800 0.00033 2.46911 R29 2.04296 0.00020 0.00045 -0.00044 0.00002 2.04298 R30 1.91674 -0.00043 0.00371 -0.00408 -0.00037 1.91637 R31 1.91691 -0.00039 0.00404 -0.00404 0.00000 1.91691 R32 2.88606 -0.00007 0.00432 -0.00416 0.00016 2.88622 R33 2.06962 -0.00007 -0.00046 -0.00070 -0.00116 2.06846 R34 2.06339 0.00006 -0.00059 0.00115 0.00055 2.06394 R35 2.68595 0.00077 -0.00815 0.00769 -0.00046 2.68549 R36 2.07950 -0.00007 0.00083 -0.00087 -0.00004 2.07946 R37 1.83332 -0.00001 -0.00001 -0.00007 -0.00008 1.83324 R38 1.83892 -0.00029 0.00157 -0.00109 0.00048 1.83939 R39 1.83580 -0.00024 0.00138 -0.00141 -0.00003 1.83577 A1 1.83871 -0.00136 -0.00001 -0.00311 -0.00294 1.83577 A2 1.82811 0.00010 0.01158 -0.00249 0.00919 1.83730 A3 1.96217 0.00026 -0.01428 0.00371 -0.01065 1.95153 A4 1.72153 0.00027 -0.02460 0.00678 -0.01770 1.70383 A5 2.04578 0.00083 0.02157 -0.00081 0.02082 2.06660 A6 2.03755 -0.00027 0.00427 -0.00417 0.00028 2.03783 A7 2.13206 -0.00141 0.00296 -0.00439 -0.00143 2.13063 A8 1.88882 -0.00015 -0.00088 0.00261 0.00174 1.89056 A9 1.93481 -0.00019 -0.00885 0.00973 0.00087 1.93568 A10 1.88486 0.00042 -0.00042 -0.00143 -0.00184 1.88302 A11 1.92408 -0.00024 0.00074 0.00109 0.00181 1.92589 A12 1.93268 0.00017 0.00705 -0.00997 -0.00292 1.92976 A13 1.89842 0.00001 0.00234 -0.00207 0.00024 1.89867 A14 1.91219 -0.00045 0.00017 -0.00039 -0.00019 1.91200 A15 1.97327 -0.00003 -0.00040 -0.00103 -0.00143 1.97184 A16 1.89677 0.00018 0.00172 -0.00143 0.00027 1.89704 A17 1.86132 0.00025 -0.00012 0.00121 0.00104 1.86237 A18 1.89279 -0.00008 0.00313 -0.00241 0.00072 1.89352 A19 1.92587 0.00012 -0.00435 0.00399 -0.00033 1.92554 A20 1.92827 -0.00040 0.00512 -0.00725 -0.00221 1.92606 A21 1.89377 -0.00019 0.00736 -0.00291 0.00448 1.89824 A22 1.83252 0.00016 -0.00270 0.00320 0.00047 1.83300 A23 1.93270 -0.00008 0.00073 -0.00749 -0.00680 1.92590 A24 2.01201 -0.00004 0.00739 -0.00618 0.00119 2.01320 A25 1.85530 0.00001 -0.00608 0.00396 -0.00210 1.85320 A26 1.93802 0.00014 -0.00621 0.00859 0.00240 1.94042 A27 2.20286 0.00003 -0.00476 0.00231 -0.00305 2.19980 A28 2.23381 -0.00029 0.00841 -0.00653 0.00123 2.23505 A29 1.84603 0.00025 -0.00399 0.00398 -0.00023 1.84580 A30 2.18808 0.00019 -0.00509 0.00539 0.00023 2.18830 A31 1.84183 -0.00010 0.00298 -0.00305 0.00006 1.84189 A32 2.25325 -0.00009 0.00213 -0.00234 -0.00027 2.25298 A33 1.96644 0.00001 -0.00121 0.00068 -0.00053 1.96592 A34 2.15526 0.00016 -0.00069 0.00220 0.00152 2.15678 A35 2.08590 0.00032 -0.00276 0.00449 0.00171 2.08762 A36 2.04091 -0.00047 0.00385 -0.00684 -0.00301 2.03790 A37 2.21003 -0.00041 0.00377 -0.00548 -0.00176 2.20827 A38 2.09743 -0.00043 0.00915 -0.01307 -0.00405 2.09338 A39 1.97224 0.00085 -0.01365 0.01924 0.00549 1.97773 A40 2.07798 0.00060 -0.00751 0.00954 0.00194 2.07992 A41 1.90731 0.00005 -0.00449 0.00232 -0.00220 1.90512 A42 2.29775 -0.00064 0.01224 -0.01178 0.00038 2.29813 A43 2.07390 0.00029 0.00044 0.00262 0.00310 2.07700 A44 1.93371 0.00023 -0.00340 0.00366 0.00022 1.93393 A45 2.27554 -0.00051 0.00296 -0.00631 -0.00333 2.27221 A46 1.82550 -0.00013 0.00294 -0.00278 0.00012 1.82561 A47 1.97768 -0.00025 0.00142 -0.00182 -0.00030 1.97738 A48 2.11556 0.00036 0.00125 0.00096 0.00208 2.11765 A49 2.18924 -0.00011 -0.00384 0.00221 -0.00175 2.18749 A50 1.93895 0.00089 -0.01087 0.01917 0.00649 1.94544 A51 2.01969 0.00050 -0.00172 0.00885 0.00539 2.02508 A52 1.95662 0.00004 0.00410 -0.00354 -0.00217 1.95446 A53 1.77850 0.00018 0.00013 0.00010 0.00023 1.77873 A54 1.92203 0.00008 0.00511 0.00189 0.00699 1.92902 A55 1.97389 -0.00021 0.00001 -0.00532 -0.00536 1.96852 A56 1.93535 -0.00014 0.00458 -0.00280 0.00173 1.93708 A57 1.95024 0.00011 -0.01082 0.00839 -0.00241 1.94783 A58 1.90183 -0.00001 0.00124 -0.00214 -0.00089 1.90094 A59 1.78397 -0.00018 0.00071 0.00055 0.00118 1.78515 A60 1.95566 -0.00001 0.00086 0.00034 0.00123 1.95689 A61 1.95321 0.00017 -0.00458 0.00306 -0.00152 1.95169 A62 1.86304 0.00025 -0.00136 0.00191 0.00058 1.86362 A63 1.96395 -0.00005 -0.00356 0.00267 -0.00088 1.96307 A64 1.93733 -0.00017 0.00734 -0.00772 -0.00038 1.93695 A65 1.89489 -0.00007 0.00410 -0.00416 -0.00006 1.89483 A66 1.92003 0.00117 0.01350 0.00971 0.02321 1.94324 A67 1.90278 0.00061 -0.00470 0.00929 0.00458 1.90737 D1 0.87541 -0.00022 -0.03618 0.00069 -0.03539 0.84001 D2 -0.93082 -0.00010 -0.01335 -0.00480 -0.01824 -0.94906 D3 3.12303 0.00001 -0.01811 -0.00014 -0.01827 3.10476 D4 1.59900 -0.00055 -0.14642 -0.07237 -0.21865 1.38035 D5 -2.79965 -0.00069 -0.14205 -0.07350 -0.21548 -3.01513 D6 -0.59790 -0.00036 -0.14249 -0.07414 -0.21684 -0.81473 D7 -1.97554 -0.00083 0.03797 0.01990 0.05766 -1.91788 D8 2.41445 0.00050 0.04262 0.02159 0.06442 2.47887 D9 0.20700 -0.00059 0.03133 0.01994 0.05127 0.25828 D10 -2.39755 0.00102 0.06294 0.06280 0.12574 -2.27181 D11 -0.28550 0.00051 0.05785 0.07178 0.12963 -0.15587 D12 1.79260 0.00067 0.05523 0.07405 0.12929 1.92189 D13 1.08480 -0.00055 -0.04127 0.01470 -0.02655 1.05825 D14 -3.12504 -0.00057 -0.04156 0.01530 -0.02628 3.13187 D15 -0.98052 -0.00030 -0.04616 0.01868 -0.02748 -1.00799 D16 -1.03388 -0.00008 -0.03029 0.00044 -0.02983 -1.06371 D17 1.03946 -0.00009 -0.03058 0.00104 -0.02956 1.00990 D18 -3.09921 0.00017 -0.03517 0.00441 -0.03076 -3.12996 D19 -3.13560 -0.00004 -0.03823 0.00880 -0.02942 3.11817 D20 -1.06226 -0.00006 -0.03852 0.00940 -0.02915 -1.09140 D21 1.08226 0.00021 -0.04311 0.01278 -0.03034 1.05192 D22 2.13875 -0.00026 0.00217 0.00369 0.00589 2.14464 D23 -0.00260 -0.00011 0.00263 0.00443 0.00709 0.00449 D24 -2.07664 -0.00035 0.00617 0.00033 0.00653 -2.07011 D25 -1.70962 0.00041 -0.00369 -0.00222 -0.00589 -1.71551 D26 2.58500 0.00022 -0.00286 -0.00486 -0.00771 2.57729 D27 0.39585 0.00033 -0.00974 0.00277 -0.00697 0.38888 D28 0.39296 -0.00001 -0.00380 -0.00251 -0.00628 0.38668 D29 -1.59560 -0.00020 -0.00297 -0.00515 -0.00811 -1.60371 D30 2.49843 -0.00009 -0.00985 0.00247 -0.00737 2.49106 D31 2.44529 0.00011 -0.00244 -0.00257 -0.00499 2.44029 D32 0.45673 -0.00008 -0.00161 -0.00521 -0.00682 0.44991 D33 -1.73242 0.00003 -0.00849 0.00242 -0.00608 -1.73850 D34 -2.55132 0.00014 -0.01084 0.00123 -0.00962 -2.56094 D35 -0.39113 0.00007 0.00039 -0.00583 -0.00546 -0.39660 D36 1.70192 0.00029 -0.00821 0.00235 -0.00590 1.69602 D37 -2.16969 0.00005 0.06020 0.02541 0.08569 -2.08399 D38 0.93350 -0.00005 0.02050 0.01602 0.03652 0.97002 D39 2.06491 0.00002 0.05392 0.02724 0.08117 2.14608 D40 -1.11508 -0.00009 0.01422 0.01785 0.03200 -1.08308 D41 -0.09039 -0.00014 0.06159 0.01725 0.07888 -0.01151 D42 3.01280 -0.00025 0.02189 0.00786 0.02971 3.04251 D43 0.62245 0.00005 -0.00390 0.00518 0.00124 0.62370 D44 -1.43229 0.00008 -0.01141 0.00753 -0.00390 -1.43620 D45 2.71845 0.00019 -0.01672 0.01264 -0.00410 2.71436 D46 2.70520 -0.00011 0.00763 0.00024 0.00785 2.71305 D47 0.65046 -0.00008 0.00012 0.00259 0.00270 0.65315 D48 -1.48198 0.00003 -0.00519 0.00770 0.00250 -1.47948 D49 -1.46706 -0.00002 0.00018 0.00768 0.00782 -1.45924 D50 2.76138 0.00001 -0.00734 0.01003 0.00267 2.76405 D51 0.62894 0.00012 -0.01265 0.01514 0.00247 0.63142 D52 -0.01663 -0.00015 -0.03306 -0.00886 -0.04168 -0.05831 D53 3.11743 -0.00008 -0.03027 -0.00897 -0.03896 3.07847 D54 -3.12678 -0.00005 -0.00047 -0.00098 -0.00151 -3.12829 D55 0.00728 0.00001 0.00232 -0.00108 0.00121 0.00850 D56 -3.11704 0.00029 0.04503 0.00566 0.05089 -3.06615 D57 -0.01356 0.00022 0.00929 0.04250 0.05190 0.03834 D58 -0.00764 0.00020 0.01170 -0.00219 0.00953 0.00189 D59 3.09584 0.00013 -0.02404 0.03465 0.01054 3.10638 D60 -3.12978 0.00003 0.00605 -0.00024 0.00583 -3.12395 D61 0.02116 -0.00006 0.00260 -0.00011 0.00245 0.02361 D62 3.12862 -0.00013 -0.01169 -0.00001 -0.01167 3.11695 D63 -0.00509 -0.00021 -0.01478 0.00386 -0.01088 -0.01597 D64 -0.02089 -0.00005 -0.00879 -0.00008 -0.00881 -0.02970 D65 3.12859 -0.00013 -0.01187 0.00380 -0.00802 3.12057 D66 -0.00954 0.00005 0.00001 0.00004 0.00001 -0.00953 D67 3.07975 0.00012 0.00944 -0.00377 0.00565 3.08540 D68 -0.00083 0.00006 0.00415 0.00018 0.00438 0.00355 D69 3.04451 0.00016 -0.01004 0.01064 0.00047 3.04498 D70 -3.09137 -0.00003 -0.00490 0.00359 -0.00124 -3.09260 D71 -0.04603 0.00007 -0.01908 0.01405 -0.00515 -0.05117 D72 0.22752 -0.00058 -0.05694 0.01369 -0.04418 0.18334 D73 2.48441 0.00075 -0.07173 0.03454 -0.03624 2.44817 D74 -2.96299 -0.00050 -0.04822 0.01037 -0.03880 -3.00179 D75 -0.70611 0.00084 -0.06302 0.03122 -0.03086 -0.73696 D76 3.12763 0.00020 0.00762 0.00382 0.01155 3.13918 D77 0.00201 -0.00016 -0.00924 -0.00032 -0.00955 -0.00754 D78 0.07642 0.00017 0.02032 -0.00457 0.01566 0.09209 D79 -3.04920 -0.00020 0.00346 -0.00871 -0.00544 -3.05464 D80 0.00736 0.00015 0.01057 0.00027 0.01080 0.01816 D81 3.13927 0.00025 0.01436 -0.00442 0.00986 -3.13405 D82 -3.11556 -0.00030 -0.00904 -0.00487 -0.01388 -3.12944 D83 0.01636 -0.00020 -0.00525 -0.00956 -0.01482 0.00154 D84 0.00054 0.00032 0.02146 -0.00509 0.01635 0.01689 D85 -3.13199 0.00023 0.01790 -0.00069 0.01722 -3.11477 D86 0.00439 -0.00032 -0.02025 0.00444 -0.01582 -0.01143 D87 -3.09720 -0.00025 0.01719 -0.03420 -0.01697 -3.11417 D88 -0.60241 -0.00001 0.00431 -0.00157 0.00272 -0.59969 D89 1.45345 -0.00000 0.00505 -0.00017 0.00487 1.45832 D90 -2.70041 -0.00008 0.01109 -0.00685 0.00425 -2.69616 D91 1.44275 0.00011 0.01224 -0.00054 0.01168 1.45442 D92 -2.78459 0.00012 0.01298 0.00085 0.01383 -2.77075 D93 -0.65526 0.00005 0.01902 -0.00583 0.01320 -0.64205 D94 -2.71493 0.00008 0.00953 0.00058 0.01008 -2.70485 D95 -0.65907 0.00009 0.01027 0.00198 0.01223 -0.64684 D96 1.47026 0.00001 0.01631 -0.00470 0.01160 1.48186 D97 -1.06470 -0.00011 -0.02320 0.00238 -0.02086 -1.08556 D98 -3.00402 -0.00003 -0.02371 0.00052 -0.02316 -3.02718 D99 1.13314 -0.00003 -0.02290 0.00068 -0.02222 1.11092 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.900101 0.001800 NO RMS Displacement 0.117000 0.001200 NO Predicted change in Energy=-4.715635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.333548 -0.599491 0.500688 2 8 0 -0.095297 0.260711 1.839778 3 6 0 1.210135 0.427564 2.417642 4 6 0 1.122778 0.095596 3.902145 5 8 0 0.698810 -1.260443 4.065118 6 6 0 1.659301 -1.993725 4.833771 7 7 0 1.685338 -3.360623 4.363607 8 6 0 1.393319 -4.480101 5.110629 9 7 0 1.093605 -4.485338 6.434452 10 6 0 0.877650 -5.694086 6.898891 11 7 0 0.937091 -6.821880 6.128419 12 6 0 1.241538 -6.884327 4.715940 13 8 0 1.260707 -7.966643 4.160776 14 6 0 1.469378 -5.551673 4.222597 15 7 0 1.780146 -5.112839 2.948900 16 6 0 1.909158 -3.818178 3.068933 17 1 0 2.129459 -3.134232 2.261186 18 1 0 0.843646 -7.735001 6.559639 19 7 0 0.625588 -5.873643 8.249129 20 1 0 0.469128 -4.988357 8.718369 21 1 0 -0.086247 -6.557798 8.481942 22 6 0 2.973937 -1.218106 4.672248 23 6 0 2.484087 0.228003 4.633266 24 8 0 2.328365 0.644884 5.982891 25 1 0 1.919235 1.524477 5.989220 26 1 0 3.175641 0.891995 4.093126 27 1 0 3.467313 -1.490319 3.733849 28 1 0 3.668082 -1.385381 5.498727 29 1 0 1.352885 -2.038040 5.883172 30 1 0 0.374582 0.752865 4.366564 31 1 0 1.941117 -0.221161 1.925029 32 1 0 1.511164 1.471652 2.273604 33 8 0 0.462071 -1.988175 0.741798 34 1 0 -0.046598 -2.593949 1.309014 35 8 0 0.670683 0.035267 -0.597880 36 1 0 0.152961 0.506321 -1.271515 37 8 0 -1.759681 -0.662875 0.137290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609308 0.000000 3 C 2.666929 1.437330 0.000000 4 C 3.764830 2.400901 1.523675 0.000000 5 O 3.769321 2.810098 2.413503 1.430088 0.000000 6 C 4.968998 4.138247 3.449938 2.349690 1.432157 7 N 5.159641 4.759667 4.285202 3.531978 2.339463 8 C 6.268394 5.948928 5.600975 4.740319 3.455667 9 N 7.235062 6.711892 6.347042 5.234346 4.021138 10 C 8.267945 7.874063 7.593862 6.523879 5.264926 11 N 8.485518 8.343942 8.148550 7.269268 5.936630 12 C 7.729709 7.817353 7.664653 7.028206 5.687371 13 O 8.379310 8.655353 8.573435 8.067565 6.730378 14 C 6.451919 6.473781 6.251107 5.666962 4.362708 15 N 5.552635 5.798489 5.594928 5.335598 4.154056 16 C 4.688876 4.708078 4.351912 4.078021 2.999888 17 H 3.948502 4.080779 3.681851 3.760045 2.968502 18 H 9.434626 9.332208 9.160672 8.273961 6.939993 19 N 9.422046 8.901110 8.605414 7.401032 6.228397 20 H 9.350760 8.671003 8.341490 7.033480 5.966812 21 H 9.963082 9.518954 9.340858 8.167247 6.941658 22 C 5.359483 4.430574 3.301890 2.397010 2.355122 23 C 5.069715 3.802350 2.563546 1.550880 2.392797 24 O 6.220032 4.815299 3.742815 2.466710 3.156513 25 H 6.301607 4.782605 3.802921 2.651778 3.598248 26 H 5.238754 4.021831 2.624149 2.210197 3.281534 27 H 5.068871 4.398386 3.241223 2.835541 2.797711 28 H 6.450663 5.500958 4.338359 3.349766 3.299609 29 H 5.821048 4.871398 4.255523 2.920585 2.082736 30 H 4.156358 2.616801 2.145289 1.098856 2.061409 31 H 2.710347 2.094385 1.094462 2.163100 2.683918 32 H 3.291781 2.057984 1.096123 2.167146 3.366569 33 O 1.618514 2.563925 3.033784 3.842711 3.410292 34 H 2.171082 2.903992 3.455137 3.914770 3.151187 35 O 1.618101 2.565098 3.088410 4.523080 4.839752 36 H 2.144811 3.130831 3.838450 5.279773 5.647925 37 O 1.473068 2.553753 3.899855 4.801873 4.672162 6 7 8 9 10 6 C 0.000000 7 N 1.445733 0.000000 8 C 2.515843 1.377153 0.000000 9 N 3.015017 2.429718 1.357337 0.000000 10 C 4.309104 3.539079 2.222061 1.312789 0.000000 11 N 5.050623 3.956607 2.593833 2.361691 1.367143 12 C 4.909827 3.568976 2.441131 2.954711 2.512840 13 O 6.023915 4.629997 3.616045 4.161372 3.578900 14 C 3.615052 2.206178 1.393790 2.484065 2.744626 15 N 3.646398 2.254029 2.285403 3.607516 4.093260 16 C 2.550629 1.391270 2.207432 3.526605 4.387667 17 H 2.853068 2.160711 3.236139 4.507175 5.443179 18 H 6.050303 4.966506 3.605016 3.261666 2.069198 19 N 5.271338 4.747170 3.518743 2.332270 1.385250 20 H 5.047220 4.805480 3.758754 2.420594 1.993851 21 H 6.098103 5.506462 4.227492 3.143145 2.044785 22 C 1.534907 2.519151 3.651184 4.161227 5.420955 23 C 2.378350 3.686319 4.856325 5.233860 6.541012 24 O 2.954721 4.368026 5.282104 5.296009 6.567052 25 H 3.712193 5.153788 6.091262 6.082580 7.349834 26 H 3.342936 4.514302 5.750774 6.223535 7.518614 27 H 2.175351 2.658959 3.890472 4.679518 5.864768 28 H 2.201692 3.020157 3.860370 4.136816 5.320894 29 H 1.094119 2.041771 2.561664 2.521984 3.824161 30 H 3.067987 4.317276 5.382880 5.677317 6.944706 31 H 3.417921 3.983505 5.346654 6.263895 7.471492 32 H 4.311060 5.267763 6.594389 7.278237 8.552335 33 O 4.263523 4.061710 5.115037 6.248277 7.198352 34 H 3.961600 3.594152 4.481429 5.580997 6.458468 35 O 5.881922 6.097372 7.314221 8.370688 9.437685 36 H 6.767112 7.004001 8.193574 9.229485 10.282303 37 O 5.959659 6.083400 7.017602 7.899792 8.831073 11 12 13 14 15 11 N 0.000000 12 C 1.446266 0.000000 13 O 2.299310 1.216545 0.000000 14 C 2.351365 1.439189 2.424757 0.000000 15 N 3.706873 2.559433 3.143669 1.382554 0.000000 16 C 4.396316 3.543955 4.338476 2.128227 1.306598 17 H 5.475033 4.569183 5.264539 3.182273 2.123642 18 H 1.014136 2.069104 2.445841 3.258869 4.559627 19 N 2.343843 3.726165 4.636664 4.126573 5.477614 20 H 3.207590 4.495637 5.501675 4.640020 5.917857 21 H 2.579928 4.006546 4.740422 4.644812 6.015471 22 C 6.137708 5.925300 6.981369 4.609304 4.423122 23 C 7.370857 7.220526 8.298923 5.882426 5.644220 24 O 7.596670 7.712028 8.866701 6.498754 6.531234 25 H 8.405098 8.531618 9.688046 7.307204 7.301840 26 H 8.285976 8.037402 9.063499 6.667004 6.270143 27 H 6.368794 5.917255 6.855228 4.552495 4.072509 28 H 6.116400 6.061294 7.134324 4.880655 4.894882 29 H 4.808135 4.986114 6.174421 3.888019 4.271638 30 H 7.797264 7.694179 8.766835 6.400508 6.196117 31 H 7.889617 7.257850 8.090366 5.823720 5.000274 32 H 9.163615 8.709770 9.628373 7.288855 6.624492 33 O 7.253002 6.354028 6.933203 5.082238 4.046251 34 H 6.486117 5.627946 6.221530 4.419873 3.517247 35 O 9.609087 8.743188 9.328639 7.422183 6.349296 36 H 10.443966 9.573729 10.125611 8.283568 7.213501 37 O 9.005529 8.287208 8.868834 7.142611 6.343320 16 17 18 19 20 16 C 0.000000 17 H 1.081097 0.000000 18 H 5.353675 6.426281 0.000000 19 N 5.718996 6.754366 2.523208 0.000000 20 H 5.946354 6.920238 3.513464 1.014099 0.000000 21 H 6.386534 7.438277 2.438392 1.014386 1.681512 22 C 3.234926 3.193416 7.111280 6.323199 6.071240 23 C 4.375987 4.130030 8.355321 7.332023 6.925210 24 O 5.346569 5.307765 8.529918 7.108198 6.532458 25 H 6.088690 5.970428 9.339176 7.843016 7.208889 26 H 4.983842 4.545438 9.270757 8.339604 7.955918 27 H 2.879043 2.580899 7.339262 6.904831 6.787549 28 H 3.862152 3.988423 7.029982 6.079965 5.794897 29 H 3.376132 3.863093 5.759540 4.564928 4.186137 30 H 4.993316 4.756231 8.779150 7.684265 7.204775 31 H 3.774662 2.938445 8.896170 8.583439 8.428664 32 H 5.364070 4.647215 10.177334 9.510232 9.184364 33 O 3.295228 2.530250 8.186505 8.454798 8.522137 34 H 2.901901 2.435931 7.402162 7.705415 7.803698 35 O 5.461536 4.510876 10.565844 10.638929 10.586308 36 H 6.373775 5.444276 11.389618 11.470396 11.405666 37 O 5.657813 5.073849 9.901456 9.931946 9.864700 21 22 23 24 25 21 H 0.000000 22 C 7.238149 0.000000 23 C 8.213770 1.527319 0.000000 24 O 7.997139 2.367547 1.421100 0.000000 25 H 8.692456 3.220027 1.959213 0.970110 0.000000 26 H 9.241268 2.197406 1.100402 2.085702 2.360882 27 H 7.800738 1.094583 2.174469 3.303707 4.070902 28 H 7.053259 1.092193 2.180338 2.480167 3.430207 29 H 5.408597 2.183217 2.824328 2.856499 3.608813 30 H 8.402053 3.276403 2.190119 2.537999 2.369462 31 H 9.341108 3.099651 2.798413 4.167282 4.423277 32 H 10.274592 3.889473 2.839233 3.887181 3.738330 33 O 9.005106 4.727675 4.913605 6.155088 6.480547 34 H 8.195399 4.725243 5.041669 6.162436 6.536839 35 O 11.246538 5.886440 5.539898 6.813669 6.867788 36 H 12.045286 6.801461 6.354372 7.574826 7.541528 37 O 10.352957 6.578850 6.246361 7.252131 7.250105 26 27 28 29 30 26 H 0.000000 27 H 2.426844 0.000000 28 H 2.721149 1.779358 0.000000 29 H 3.887391 3.064375 2.435959 0.000000 30 H 2.817810 3.872620 4.086689 3.323601 0.000000 31 H 2.731998 2.685492 4.136319 4.394765 3.060041 32 H 2.533208 3.838242 4.818334 5.037059 2.487761 33 O 5.185580 4.269860 5.768036 5.218214 4.545314 34 H 5.503263 4.409693 5.728279 4.815652 4.552710 35 O 5.386495 5.377027 6.940551 6.838715 5.024771 36 H 6.169660 6.326544 7.859439 7.687856 5.647817 37 O 6.513344 6.398544 7.663395 6.677896 4.944306 31 32 33 34 35 31 H 0.000000 32 H 1.781005 0.000000 33 O 2.590357 3.926503 0.000000 34 H 3.156043 4.459391 0.973365 0.000000 35 O 2.836340 3.318889 2.435688 3.326186 0.000000 36 H 3.734249 3.917199 3.220480 4.038642 0.971448 37 O 4.133645 4.451794 2.656696 2.834896 2.633352 36 37 36 H 0.000000 37 O 2.647631 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.685843 -1.495480 -0.514413 2 8 0 3.515840 0.077019 -0.811429 3 6 0 3.150617 1.012852 0.216553 4 6 0 1.992782 1.860108 -0.296440 5 8 0 0.876521 1.016390 -0.591825 6 6 0 -0.273201 1.431960 0.154174 7 7 0 -1.060344 0.264960 0.483812 8 6 0 -2.362495 0.031421 0.101174 9 7 0 -3.142747 0.893955 -0.598543 10 6 0 -4.350530 0.424989 -0.810076 11 7 0 -4.770369 -0.803498 -0.381551 12 6 0 -3.989519 -1.770178 0.358376 13 8 0 -4.500867 -2.827422 0.675771 14 6 0 -2.668238 -1.242818 0.576030 15 7 0 -1.579902 -1.800903 1.220639 16 6 0 -0.652407 -0.882884 1.155878 17 1 0 0.353261 -0.981934 1.540054 18 1 0 -5.739501 -1.077297 -0.501083 19 7 0 -5.288801 1.215471 -1.453274 20 1 0 -4.864382 2.046530 -1.850269 21 1 0 -5.889493 0.740967 -2.118852 22 6 0 0.289640 2.205454 1.354531 23 6 0 1.500785 2.903914 0.739725 24 8 0 1.019927 4.088455 0.119110 25 1 0 1.750418 4.499789 -0.369050 26 1 0 2.275691 3.136597 1.485556 27 1 0 0.595658 1.514906 2.146749 28 1 0 -0.422530 2.923751 1.766535 29 1 0 -0.915663 2.069329 -0.460724 30 1 0 2.306170 2.360623 -1.223132 31 1 0 2.863041 0.491619 1.134955 32 1 0 4.024207 1.640938 0.425915 33 8 0 2.362728 -1.915080 0.317987 34 1 0 1.596896 -2.034508 -0.270806 35 8 0 4.744843 -1.586674 0.705609 36 1 0 5.582453 -1.952653 0.376699 37 8 0 4.014342 -2.250844 -1.735659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3725444 0.1347795 0.1089713 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2225.9443339505 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.47D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999937 0.004894 -0.001720 0.009996 Ang= 1.29 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) = -1531.25586756 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.001012246 -0.002203685 -0.000390117 2 8 0.000784673 0.001491655 0.000357823 3 6 -0.001085897 -0.000748359 -0.000149715 4 6 0.001205928 0.001319213 0.000444491 5 8 -0.000503891 -0.001576450 -0.000266615 6 6 0.000476633 0.000604026 0.000136809 7 7 0.000433125 -0.000468034 -0.000070649 8 6 0.000498171 0.000149769 0.000043338 9 7 0.000128913 -0.000880645 0.000643827 10 6 -0.000522982 0.001373445 0.002940010 11 7 0.001068038 -0.001541248 -0.003091873 12 6 -0.003079081 -0.000055455 0.002722411 13 8 0.000904475 -0.000418372 -0.000391215 14 6 0.000137742 0.001164098 -0.001292180 15 7 0.001547546 -0.001470341 0.000830990 16 6 -0.001458692 0.001466919 0.000129710 17 1 0.000306266 -0.000273896 -0.000072398 18 1 -0.000130569 0.000179192 0.000216263 19 7 -0.001227592 0.001421844 -0.001656477 20 1 0.000341785 -0.000176922 -0.000342439 21 1 0.001228210 -0.000709610 -0.000287148 22 6 -0.000413101 0.000103308 0.000785890 23 6 -0.000138278 -0.000484721 -0.001261636 24 8 -0.000006211 0.000284329 0.000888398 25 1 -0.000051645 -0.000018153 -0.000044815 26 1 0.000015341 0.000063003 0.000215218 27 1 -0.000095038 -0.000016603 -0.000270731 28 1 0.000127657 -0.000149221 -0.000230973 29 1 0.000006217 -0.000087504 -0.000097553 30 1 -0.000092798 -0.000313147 -0.000084573 31 1 0.000162353 0.000243748 -0.000159481 32 1 0.000009694 0.000015541 0.000148598 33 8 -0.001495152 0.000671297 -0.000931831 34 1 0.000441603 0.000602082 0.000539814 35 8 -0.000834867 0.000796022 0.000519036 36 1 0.000175961 -0.000629538 -0.000088150 37 8 0.000123214 0.000272416 -0.000382059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003091873 RMS 0.000918095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360605 RMS 0.000458018 Search for a local minimum. Step number 16 out of a maximum of 215 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= -5.25D-04 DEPred=-4.72D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 2.7617D+00 1.5181D+00 Trust test= 1.11D+00 RLast= 5.06D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00347 0.00621 0.00711 0.00876 Eigenvalues --- 0.01104 0.01303 0.01337 0.01583 0.01630 Eigenvalues --- 0.01859 0.01925 0.02022 0.02037 0.02183 Eigenvalues --- 0.02308 0.02413 0.02536 0.03026 0.03112 Eigenvalues --- 0.03617 0.03834 0.03889 0.04408 0.04587 Eigenvalues --- 0.04934 0.05201 0.05578 0.05756 0.05895 Eigenvalues --- 0.06193 0.06720 0.07068 0.07632 0.08153 Eigenvalues --- 0.08167 0.09282 0.11343 0.12141 0.12973 Eigenvalues --- 0.13151 0.14227 0.14307 0.15326 0.15881 Eigenvalues --- 0.15972 0.16004 0.16043 0.16122 0.16320 Eigenvalues --- 0.16923 0.17209 0.19597 0.20643 0.21007 Eigenvalues --- 0.21365 0.22050 0.23159 0.23659 0.23894 Eigenvalues --- 0.25004 0.25024 0.25142 0.25330 0.25575 Eigenvalues --- 0.27533 0.28094 0.29538 0.30289 0.31398 Eigenvalues --- 0.33031 0.34097 0.34119 0.34202 0.34297 Eigenvalues --- 0.34310 0.34358 0.34421 0.35924 0.38253 Eigenvalues --- 0.39048 0.39551 0.40457 0.41388 0.42258 Eigenvalues --- 0.43906 0.44408 0.45015 0.45292 0.46260 Eigenvalues --- 0.47106 0.48010 0.48138 0.49196 0.50121 Eigenvalues --- 0.51255 0.51747 0.51924 0.52904 0.53657 Eigenvalues --- 0.55355 0.59824 0.62871 0.80101 0.93379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-5.85310235D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.00223 -0.19846 -0.98425 0.73589 -0.55541 Iteration 1 RMS(Cart)= 0.14312641 RMS(Int)= 0.01325143 Iteration 2 RMS(Cart)= 0.01531312 RMS(Int)= 0.00073776 Iteration 3 RMS(Cart)= 0.00070709 RMS(Int)= 0.00021824 Iteration 4 RMS(Cart)= 0.00000175 RMS(Int)= 0.00021823 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04115 0.00095 0.00306 0.00271 0.00576 3.04692 R2 3.05855 -0.00167 -0.00226 -0.00589 -0.00814 3.05041 R3 3.05777 -0.00064 0.00175 -0.00353 -0.00178 3.05599 R4 2.78370 -0.00004 -0.00094 0.00220 0.00126 2.78496 R5 2.71616 -0.00015 0.00016 -0.00205 -0.00189 2.71427 R6 2.87933 0.00059 -0.00066 0.00114 0.00048 2.87981 R7 2.06823 0.00004 -0.00093 0.00045 -0.00048 2.06775 R8 2.07137 -0.00000 -0.00073 0.00077 0.00004 2.07141 R9 2.70247 0.00153 -0.00363 0.00451 0.00083 2.70331 R10 2.93074 -0.00025 0.00323 -0.00213 0.00107 2.93181 R11 2.07654 -0.00016 0.00013 -0.00004 0.00009 2.07662 R12 2.70638 0.00048 0.00622 0.00014 0.00637 2.71276 R13 2.73204 0.00013 -0.00349 0.00361 0.00012 2.73216 R14 2.90055 -0.00032 0.00119 -0.00526 -0.00401 2.89655 R15 2.06759 -0.00009 -0.00061 -0.00003 -0.00065 2.06694 R16 2.60244 0.00005 0.00233 -0.00073 0.00177 2.60421 R17 2.62912 -0.00022 0.00516 -0.00338 0.00195 2.63107 R18 2.56499 0.00034 -0.00288 0.00044 -0.00246 2.56254 R19 2.63388 -0.00001 -0.00014 -0.00093 -0.00115 2.63273 R20 2.48081 -0.00076 0.00399 -0.00208 0.00191 2.48272 R21 2.58353 0.00151 -0.00896 0.00747 -0.00149 2.58204 R22 2.61774 -0.00236 0.00697 -0.00661 0.00035 2.61810 R23 2.73305 -0.00208 0.01483 -0.00854 0.00630 2.73935 R24 1.91644 -0.00006 0.00027 -0.00036 -0.00009 1.91635 R25 2.29894 0.00057 -0.00311 0.00082 -0.00229 2.29665 R26 2.71967 0.00095 -0.00422 0.00304 -0.00117 2.71850 R27 2.61265 -0.00066 0.00283 -0.00283 -0.00021 2.61244 R28 2.46911 0.00096 -0.00379 0.00384 -0.00000 2.46911 R29 2.04298 -0.00006 0.00027 -0.00020 0.00007 2.04305 R30 1.91637 -0.00037 0.00163 -0.00159 0.00004 1.91641 R31 1.91691 -0.00045 0.00215 -0.00174 0.00041 1.91732 R32 2.88622 -0.00026 0.00253 -0.00237 0.00017 2.88638 R33 2.06846 0.00019 -0.00132 0.00022 -0.00109 2.06737 R34 2.06394 -0.00007 0.00018 0.00025 0.00043 2.06438 R35 2.68549 0.00089 -0.00477 0.00443 -0.00034 2.68515 R36 2.07946 -0.00006 0.00042 -0.00063 -0.00021 2.07925 R37 1.83324 0.00000 -0.00007 -0.00001 -0.00008 1.83316 R38 1.83939 -0.00029 0.00125 -0.00079 0.00046 1.83986 R39 1.83577 -0.00034 0.00068 -0.00058 0.00010 1.83587 A1 1.83577 -0.00016 -0.00330 -0.00193 -0.00504 1.83073 A2 1.83730 0.00007 0.01462 -0.00163 0.01301 1.85031 A3 1.95153 0.00010 -0.01728 0.00275 -0.01457 1.93696 A4 1.70383 0.00052 -0.02962 0.00934 -0.02011 1.68372 A5 2.06660 0.00003 0.03137 -0.00459 0.02684 2.09345 A6 2.03783 -0.00051 0.00239 -0.00333 -0.00066 2.03717 A7 2.13063 0.00147 0.00033 -0.00213 -0.00180 2.12883 A8 1.89056 0.00039 0.00121 0.00172 0.00293 1.89349 A9 1.93568 0.00030 -0.00441 0.00561 0.00118 1.93686 A10 1.88302 -0.00050 -0.00166 -0.00225 -0.00390 1.87911 A11 1.92589 0.00011 0.00209 0.00098 0.00307 1.92896 A12 1.92976 -0.00028 0.00118 -0.00465 -0.00346 1.92630 A13 1.89867 -0.00004 0.00149 -0.00150 -0.00003 1.89864 A14 1.91200 0.00027 0.00012 0.00129 0.00144 1.91344 A15 1.97184 0.00047 -0.00151 0.00179 0.00033 1.97217 A16 1.89704 -0.00048 0.00096 -0.00287 -0.00194 1.89511 A17 1.86237 -0.00031 0.00092 0.00024 0.00106 1.86343 A18 1.89352 0.00012 0.00219 -0.00170 0.00052 1.89404 A19 1.92554 -0.00006 -0.00253 0.00119 -0.00132 1.92422 A20 1.92606 -0.00038 0.00070 -0.00544 -0.00493 1.92113 A21 1.89824 0.00048 0.00855 0.00012 0.00867 1.90692 A22 1.83300 0.00017 -0.00090 -0.00045 -0.00145 1.83154 A23 1.92590 -0.00025 -0.00608 -0.00219 -0.00826 1.91764 A24 2.01320 -0.00035 0.00522 -0.00168 0.00352 2.01672 A25 1.85320 -0.00026 -0.00570 0.00090 -0.00476 1.84844 A26 1.94042 0.00022 -0.00114 0.00310 0.00196 1.94238 A27 2.19980 -0.00059 -0.00569 -0.00025 -0.00705 2.19275 A28 2.23505 0.00057 0.00586 -0.00074 0.00384 2.23889 A29 1.84580 0.00001 -0.00233 0.00146 -0.00136 1.84443 A30 2.18830 0.00014 -0.00257 0.00252 -0.00018 2.18813 A31 1.84189 0.00003 0.00167 -0.00130 0.00059 1.84248 A32 2.25298 -0.00017 0.00093 -0.00123 -0.00041 2.25257 A33 1.96592 0.00005 -0.00116 0.00090 -0.00024 1.96567 A34 2.15678 0.00002 0.00102 0.00012 0.00114 2.15792 A35 2.08762 -0.00002 0.00008 0.00177 0.00182 2.08944 A36 2.03790 0.00001 -0.00065 -0.00206 -0.00273 2.03517 A37 2.20827 0.00004 0.00043 -0.00174 -0.00134 2.20694 A38 2.09338 -0.00030 0.00121 -0.00547 -0.00434 2.08904 A39 1.97773 0.00026 -0.00227 0.00779 0.00545 1.98318 A40 2.07992 0.00030 -0.00227 0.00448 0.00204 2.08196 A41 1.90512 0.00024 -0.00452 0.00235 -0.00228 1.90284 A42 2.29813 -0.00053 0.00705 -0.00667 0.00021 2.29834 A43 2.07700 -0.00018 0.00316 -0.00028 0.00296 2.07997 A44 1.93393 0.00020 -0.00166 0.00217 0.00039 1.93432 A45 2.27221 -0.00003 -0.00150 -0.00194 -0.00340 2.26881 A46 1.82561 -0.00006 0.00175 -0.00142 0.00017 1.82578 A47 1.97738 -0.00018 0.00042 -0.00048 0.00013 1.97751 A48 2.11765 0.00038 0.00279 0.00149 0.00412 2.12177 A49 2.18749 -0.00018 -0.00386 0.00009 -0.00392 2.18357 A50 1.94544 -0.00004 0.00150 0.00472 0.00525 1.95069 A51 2.02508 -0.00002 0.00556 -0.00025 0.00439 2.02948 A52 1.95446 0.00068 0.00211 -0.00323 -0.00255 1.95191 A53 1.77873 0.00010 0.00033 -0.00193 -0.00167 1.77706 A54 1.92902 -0.00006 0.00930 -0.00073 0.00857 1.93758 A55 1.96852 -0.00004 -0.00504 0.00011 -0.00498 1.96354 A56 1.93708 0.00010 0.00417 -0.00212 0.00200 1.93909 A57 1.94783 -0.00010 -0.00816 0.00517 -0.00300 1.94483 A58 1.90094 -0.00000 -0.00020 -0.00060 -0.00077 1.90018 A59 1.78515 0.00046 0.00144 0.00089 0.00223 1.78738 A60 1.95689 -0.00004 0.00162 -0.00058 0.00108 1.95797 A61 1.95169 -0.00015 -0.00388 0.00230 -0.00156 1.95013 A62 1.86362 -0.00041 -0.00021 -0.00035 -0.00055 1.86307 A63 1.96307 0.00014 -0.00273 0.00226 -0.00043 1.96264 A64 1.93695 0.00003 0.00362 -0.00413 -0.00052 1.93642 A65 1.89483 -0.00008 0.00223 -0.00245 -0.00022 1.89460 A66 1.94324 -0.00022 0.02940 -0.00471 0.02470 1.96794 A67 1.90737 0.00007 0.00181 0.00254 0.00434 1.91171 D1 0.84001 0.00019 -0.05231 0.00392 -0.04834 0.79167 D2 -0.94906 -0.00034 -0.02391 -0.00506 -0.02902 -0.97807 D3 3.10476 0.00018 -0.02637 -0.00150 -0.02787 3.07689 D4 1.38035 -0.00056 -0.27912 -0.01392 -0.29303 1.08732 D5 -3.01513 -0.00035 -0.27410 -0.01301 -0.28688 2.98118 D6 -0.81473 -0.00058 -0.27553 -0.01264 -0.28841 -1.10315 D7 -1.91788 -0.00027 0.06980 0.01801 0.08760 -1.83028 D8 2.47887 -0.00029 0.07921 0.01735 0.09681 2.57568 D9 0.25828 -0.00042 0.06045 0.01805 0.07846 0.33674 D10 -2.27181 -0.00008 0.15232 0.01400 0.16632 -2.10549 D11 -0.15587 0.00051 0.15298 0.01980 0.17277 0.01690 D12 1.92189 0.00032 0.15117 0.01984 0.17102 2.09291 D13 1.05825 0.00069 -0.04762 0.02603 -0.02154 1.03671 D14 3.13187 0.00078 -0.04734 0.02836 -0.01901 3.11286 D15 -1.00799 0.00067 -0.05090 0.02903 -0.02187 -1.02986 D16 -1.06371 -0.00000 -0.04425 0.01742 -0.02679 -1.09051 D17 1.00990 0.00008 -0.04397 0.01975 -0.02426 0.98564 D18 -3.12996 -0.00003 -0.04753 0.02041 -0.02712 3.12610 D19 3.11817 0.00016 -0.04822 0.02167 -0.02651 3.09166 D20 -1.09140 0.00024 -0.04794 0.02400 -0.02397 -1.11538 D21 1.05192 0.00014 -0.05150 0.02467 -0.02683 1.02509 D22 2.14464 0.00075 0.00611 0.02275 0.02885 2.17348 D23 0.00449 0.00022 0.00730 0.01967 0.02695 0.03144 D24 -2.07011 0.00041 0.00862 0.01903 0.02764 -2.04247 D25 -1.71551 -0.00062 -0.00734 -0.01312 -0.02047 -1.73598 D26 2.57729 -0.00037 -0.00856 -0.01295 -0.02150 2.55579 D27 0.38888 -0.00026 -0.01162 -0.00879 -0.02042 0.36846 D28 0.38668 -0.00021 -0.00747 -0.01028 -0.01777 0.36891 D29 -1.60371 0.00003 -0.00869 -0.01011 -0.01880 -1.62251 D30 2.49106 0.00015 -0.01176 -0.00595 -0.01772 2.47334 D31 2.44029 -0.00028 -0.00567 -0.01154 -0.01723 2.42306 D32 0.44991 -0.00004 -0.00689 -0.01137 -0.01827 0.43164 D33 -1.73850 0.00008 -0.00995 -0.00721 -0.01719 -1.75569 D34 -2.56094 -0.00008 -0.01454 -0.01922 -0.03377 -2.59471 D35 -0.39660 -0.00013 -0.00417 -0.02142 -0.02559 -0.42219 D36 1.69602 0.00010 -0.00925 -0.01915 -0.02839 1.66763 D37 -2.08399 0.00043 0.11003 0.01337 0.12347 -1.96052 D38 0.97002 0.00046 0.04294 0.02153 0.06449 1.03452 D39 2.14608 0.00009 0.10192 0.01492 0.11683 2.26291 D40 -1.08308 0.00013 0.03483 0.02308 0.05785 -1.02524 D41 -0.01151 0.00024 0.10423 0.01136 0.11561 0.10410 D42 3.04251 0.00028 0.03714 0.01951 0.05662 3.09913 D43 0.62370 0.00006 -0.00134 0.01449 0.01314 0.63684 D44 -1.43620 -0.00009 -0.01033 0.01830 0.00794 -1.42825 D45 2.71436 -0.00002 -0.01332 0.01952 0.00620 2.72056 D46 2.71305 0.00057 0.01169 0.01336 0.02503 2.73808 D47 0.65315 0.00043 0.00270 0.01716 0.01984 0.67299 D48 -1.47948 0.00050 -0.00029 0.01838 0.01810 -1.46138 D49 -1.45924 0.00014 0.00710 0.01574 0.02283 -1.43641 D50 2.76405 -0.00001 -0.00189 0.01955 0.01764 2.78169 D51 0.63142 0.00006 -0.00488 0.02077 0.01590 0.64732 D52 -0.05831 0.00019 -0.05689 0.01075 -0.04565 -0.10396 D53 3.07847 0.00007 -0.05255 0.00794 -0.04407 3.03440 D54 -3.12829 0.00013 -0.00200 0.00416 0.00208 -3.12620 D55 0.00850 0.00001 0.00233 0.00135 0.00366 0.01216 D56 -3.06615 -0.00047 0.07300 -0.02513 0.04834 -3.01781 D57 0.03834 0.00024 0.05307 0.00576 0.05913 0.09747 D58 0.00189 -0.00047 0.01660 -0.01833 -0.00170 0.00019 D59 3.10638 0.00024 -0.00333 0.01256 0.00909 3.11547 D60 -3.12395 -0.00002 0.00862 0.00011 0.00871 -3.11524 D61 0.02361 0.00013 0.00323 0.00360 0.00675 0.03036 D62 3.11695 0.00023 -0.01766 0.00879 -0.00886 3.10809 D63 -0.01597 0.00042 -0.01934 0.01473 -0.00455 -0.02052 D64 -0.02970 0.00011 -0.01311 0.00585 -0.00720 -0.03690 D65 3.12057 0.00029 -0.01479 0.01179 -0.00289 3.11767 D66 -0.00953 -0.00010 0.00032 -0.00357 -0.00326 -0.01279 D67 3.08540 -0.00020 0.01129 -0.00810 0.00320 3.08860 D68 0.00355 -0.00017 0.00678 -0.00615 0.00068 0.00422 D69 3.04498 -0.00004 -0.00391 0.00199 -0.00200 3.04298 D70 -3.09260 -0.00007 -0.00394 -0.00183 -0.00571 -3.09832 D71 -0.05117 0.00006 -0.01463 0.00631 -0.00839 -0.05957 D72 0.18334 0.00005 -0.07333 0.02920 -0.04462 0.13872 D73 2.44817 0.00098 -0.06848 0.02885 -0.03913 2.40904 D74 -3.00179 -0.00004 -0.06303 0.02502 -0.03851 -3.04030 D75 -0.73696 0.00088 -0.05817 0.02467 -0.03302 -0.76999 D76 3.13918 -0.00033 0.01631 -0.01350 0.00275 -3.14125 D77 -0.00754 0.00037 -0.01488 0.01426 -0.00060 -0.00814 D78 0.09209 -0.00042 0.02644 -0.02056 0.00575 0.09784 D79 -3.05464 0.00027 -0.00475 0.00720 0.00240 -3.05224 D80 0.01816 -0.00031 0.01657 -0.01317 0.00334 0.02150 D81 -3.13405 -0.00053 0.01866 -0.02041 -0.00188 -3.13593 D82 -3.12944 0.00051 -0.01986 0.01934 -0.00057 -3.13000 D83 0.00154 0.00028 -0.01777 0.01210 -0.00579 -0.00425 D84 0.01689 -0.00069 0.02885 -0.02533 0.00349 0.02038 D85 -3.11477 -0.00048 0.02687 -0.01854 0.00835 -3.10642 D86 -0.01143 0.00071 -0.02777 0.02671 -0.00106 -0.01249 D87 -3.11417 -0.00005 -0.00699 -0.00566 -0.01251 -3.12668 D88 -0.59969 -0.00004 0.00485 -0.00243 0.00241 -0.59727 D89 1.45832 -0.00005 0.00724 -0.00282 0.00442 1.46274 D90 -2.69616 -0.00021 0.00994 -0.00681 0.00314 -2.69302 D91 1.45442 -0.00001 0.01758 -0.00525 0.01232 1.46674 D92 -2.77075 -0.00001 0.01997 -0.00565 0.01432 -2.75643 D93 -0.64205 -0.00017 0.02267 -0.00964 0.01304 -0.62901 D94 -2.70485 -0.00001 0.01459 -0.00391 0.01066 -2.69419 D95 -0.64684 -0.00001 0.01698 -0.00430 0.01266 -0.63418 D96 1.48186 -0.00017 0.01968 -0.00829 0.01138 1.49324 D97 -1.08556 0.00020 -0.03216 0.01133 -0.02088 -1.10644 D98 -3.02718 -0.00009 -0.03453 0.01076 -0.02373 -3.05091 D99 1.11092 -0.00001 -0.03324 0.01071 -0.02253 1.08839 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 1.005412 0.001800 NO RMS Displacement 0.149043 0.001200 NO Predicted change in Energy=-3.473196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.394299 -0.741944 0.651685 2 8 0 -0.147837 0.267977 1.884168 3 6 0 1.158988 0.486648 2.438638 4 6 0 1.129263 0.101007 3.912667 5 8 0 0.756944 -1.274125 4.042293 6 6 0 1.753340 -1.985812 4.791585 7 7 0 1.810810 -3.354366 4.328894 8 6 0 1.433341 -4.463670 5.054218 9 7 0 1.055308 -4.458694 6.356486 10 6 0 0.777472 -5.661264 6.806710 11 7 0 0.846807 -6.790844 6.041094 12 6 0 1.230779 -6.862825 4.645128 13 8 0 1.247414 -7.942818 4.088015 14 6 0 1.524679 -5.536940 4.170643 15 7 0 1.922603 -5.109565 2.917586 16 6 0 2.091876 -3.820500 3.047401 17 1 0 2.393013 -3.149948 2.254603 18 1 0 0.702965 -7.698261 6.470376 19 7 0 0.436033 -5.834163 8.138235 20 1 0 0.313768 -4.946641 8.613411 21 1 0 -0.330537 -6.471673 8.326304 22 6 0 3.039748 -1.172254 4.610731 23 6 0 2.506879 0.259186 4.608471 24 8 0 2.379244 0.650684 5.968418 25 1 0 1.964556 1.527088 5.999693 26 1 0 3.163367 0.951071 4.059875 27 1 0 3.525936 -1.413036 3.660736 28 1 0 3.752778 -1.331437 5.422908 29 1 0 1.460669 -2.037274 5.844220 30 1 0 0.373754 0.716555 4.420498 31 1 0 1.913986 -0.097989 1.904346 32 1 0 1.393512 1.551633 2.327551 33 8 0 0.449232 -2.066449 1.025588 34 1 0 0.134776 -2.495456 1.841055 35 8 0 0.576578 -0.237751 -0.539277 36 1 0 0.049637 0.215558 -1.217997 37 8 0 -1.829857 -0.848756 0.335997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.612358 0.000000 3 C 2.667459 1.436330 0.000000 4 C 3.696730 2.402847 1.523931 0.000000 5 O 3.620055 2.802537 2.415300 1.430529 0.000000 6 C 4.826834 4.140907 3.464488 2.348783 1.435528 7 N 5.020868 4.788983 4.330281 3.546457 2.349506 8 C 6.047628 5.910823 5.605549 4.715069 3.413898 9 N 6.961346 6.617447 6.310046 5.173837 3.947909 10 C 7.965995 7.761670 7.551320 6.457786 5.185500 11 N 8.196052 8.252049 8.126318 7.218559 5.868345 12 C 7.486898 7.769931 7.673885 7.002983 5.641055 13 O 8.145930 8.615151 8.589771 8.046604 6.686862 14 C 6.249602 6.459284 6.278311 5.657681 4.333299 15 N 5.438608 5.854284 5.668342 5.363734 4.163451 16 C 4.625800 4.804693 4.448865 4.129591 3.042347 17 H 4.017080 4.274968 3.844674 3.861988 3.064517 18 H 9.135178 9.231366 9.135404 8.219013 6.867898 19 N 9.092226 8.757304 8.541705 7.318623 6.137888 20 H 9.031606 8.525728 8.268183 6.945558 5.880382 21 H 9.577767 9.325094 9.235883 8.050548 6.822746 22 C 5.258506 4.434987 3.317710 2.399675 2.354717 23 C 5.007519 3.803869 2.564512 1.551447 2.394551 24 O 6.156264 4.818059 3.738352 2.467935 3.169653 25 H 6.270079 4.794279 3.796389 2.662160 3.624436 26 H 5.209515 4.020496 2.619472 2.209493 3.277603 27 H 4.987283 4.413457 3.271814 2.846021 2.798606 28 H 6.349040 5.504144 4.351901 3.348963 3.299152 29 H 5.664027 4.856283 4.249610 2.900512 2.079559 30 H 4.113523 2.627974 2.144113 1.098902 2.062203 31 H 2.704074 2.094146 1.094207 2.165350 2.700529 32 H 3.356380 2.054292 1.096146 2.164888 3.366077 33 O 1.614205 2.557967 3.003126 3.673627 3.134162 34 H 2.183878 2.778182 3.209215 3.467305 2.593104 35 O 1.617159 2.579462 3.119605 4.498892 4.700786 36 H 2.146998 3.108886 3.830813 5.244276 5.512721 37 O 1.473735 2.544232 3.890707 4.738250 4.539726 6 7 8 9 10 6 C 0.000000 7 N 1.445796 0.000000 8 C 2.512201 1.378091 0.000000 9 N 3.008539 2.429290 1.356037 0.000000 10 C 4.303718 3.539652 2.221626 1.313800 0.000000 11 N 5.046921 3.958575 2.594935 2.362598 1.366355 12 C 4.907115 3.570116 2.442198 2.956245 2.514293 13 O 6.019709 4.629183 3.615603 4.161970 3.580173 14 C 3.612252 2.206931 1.393182 2.482103 2.742739 15 N 3.646691 2.254997 2.285115 3.605810 4.091574 16 C 2.553989 1.392301 2.207861 3.525876 4.387308 17 H 2.863681 2.164123 3.238006 4.508626 5.444112 18 H 6.045965 4.968167 3.605763 3.260662 2.065921 19 N 5.267368 4.748735 3.519096 2.334534 1.385437 20 H 5.044326 4.809736 3.762255 2.425219 1.997468 21 H 6.079451 5.502932 4.224913 3.138923 2.047832 22 C 1.532786 2.520185 3.689261 4.217386 5.485565 23 C 2.375157 3.690587 4.863800 5.236507 6.547888 24 O 2.954286 4.364812 5.280825 5.292366 6.565752 25 H 3.720834 5.161763 6.088127 6.064949 7.330269 26 H 3.338991 4.520904 5.770713 6.243708 7.547223 27 H 2.179218 2.675230 3.953115 4.758897 5.958074 28 H 2.196481 3.010041 3.914921 4.234105 5.432749 29 H 1.093776 2.038025 2.551911 2.507989 3.811358 30 H 3.056755 4.318092 5.325323 5.567384 6.821552 31 H 3.453380 4.061166 5.404802 6.290836 7.501657 32 H 4.326021 5.314917 6.604557 7.243668 8.512829 33 O 3.986218 3.797954 4.790094 5.874405 6.815556 34 H 3.403691 3.120282 3.985543 5.009071 5.923945 35 O 5.732241 5.910644 7.062551 8.099203 9.133366 36 H 6.622968 6.827451 7.946728 8.957276 9.973099 37 O 5.829619 5.956154 6.780684 7.589606 8.475171 11 12 13 14 15 11 N 0.000000 12 C 1.449599 0.000000 13 O 2.302618 1.215334 0.000000 14 C 2.351675 1.438570 2.423211 0.000000 15 N 3.706796 2.556744 3.138966 1.382441 0.000000 16 C 4.397197 3.542593 4.334686 2.128275 1.306597 17 H 5.475801 4.566274 5.257890 3.181658 2.121540 18 H 1.014090 2.075589 2.455988 3.261179 4.561926 19 N 2.341361 3.727139 4.637785 4.124958 5.476322 20 H 3.209678 4.501105 5.507085 4.642515 5.920922 21 H 2.590403 4.017681 4.755764 4.645973 6.015497 22 C 6.198668 5.971278 7.023264 4.641077 4.429128 23 C 7.383169 7.235525 8.314446 5.895040 5.658972 24 O 7.598025 7.715108 8.869343 6.499921 6.534261 25 H 8.392799 8.530177 9.687514 7.310226 7.317534 26 H 8.320393 8.070589 9.097963 6.692672 6.290917 27 H 6.462559 5.994746 6.929090 4.612117 4.097228 28 H 6.215461 6.128759 7.195079 4.921265 4.888807 29 H 4.797084 4.977612 6.164835 3.879771 4.268201 30 H 7.694879 7.630987 8.709683 6.363431 6.212999 31 H 7.940143 7.330871 8.170317 5.905070 5.112987 32 H 9.148017 8.729305 9.657390 7.325440 6.708178 33 O 6.901687 6.059465 6.674374 4.805442 3.874408 34 H 6.049601 5.304523 5.996711 4.075468 3.344968 35 O 9.290713 8.437870 9.012764 7.152877 6.123419 36 H 10.120255 9.266868 9.805485 8.019004 6.997713 37 O 8.661471 8.006568 8.594938 6.923619 6.236991 16 17 18 19 20 16 C 0.000000 17 H 1.081135 0.000000 18 H 5.355638 6.427764 0.000000 19 N 5.719549 6.756620 2.515526 0.000000 20 H 5.950658 6.927179 3.509343 1.014119 0.000000 21 H 6.384639 7.437549 2.452980 1.014602 1.680263 22 C 3.218022 3.143387 7.176880 6.399689 6.139903 23 C 4.387825 4.144376 8.369096 7.340064 6.924588 24 O 5.348495 5.313889 8.530343 7.108968 6.526272 25 H 6.109741 6.006991 9.323101 7.816506 7.173966 26 H 4.994105 4.546516 9.309943 8.373218 7.977338 27 H 2.868552 2.505511 7.440920 7.010126 6.879926 28 H 3.820610 3.897961 7.136876 6.216780 5.922483 29 H 3.376465 3.872036 5.745691 4.552884 4.177106 30 H 5.042044 4.870149 8.667151 7.532421 7.046695 31 H 3.898116 3.109116 8.948706 8.599384 8.430995 32 H 5.464953 4.807202 10.158760 9.446206 9.105243 33 O 3.140494 2.542190 7.837563 8.048950 8.117199 34 H 2.653536 2.387261 6.987319 7.133877 7.204523 35 O 5.291170 4.425618 10.237696 10.326606 10.296330 36 H 6.217244 5.373731 11.052893 11.148431 11.107414 37 O 5.618093 5.177757 9.537374 9.532233 9.481739 21 22 23 24 25 21 H 0.000000 22 C 7.297133 0.000000 23 C 8.196199 1.527408 0.000000 24 O 7.976873 2.366999 1.420921 0.000000 25 H 8.640645 3.220512 1.958874 0.970065 0.000000 26 H 9.246995 2.197096 1.100291 2.085094 2.351986 27 H 7.888581 1.094004 2.175547 3.301400 4.068532 28 H 7.178106 1.092420 2.178452 2.472445 3.420758 29 H 5.388233 2.182486 2.809868 2.843294 3.603158 30 H 8.211088 3.272815 2.189690 2.534242 2.383585 31 H 9.322193 3.121843 2.791306 4.158564 4.406279 32 H 10.165177 3.916959 2.848263 3.878052 3.716359 33 O 8.562388 4.512606 4.741259 5.961486 6.320715 34 H 7.621369 4.226208 4.568754 5.654286 6.068214 35 O 10.875807 5.784729 5.520174 6.810948 6.913702 36 H 11.660072 6.696332 6.323581 7.567097 7.581694 37 O 9.884845 6.487762 6.187798 7.189507 7.219395 26 27 28 29 30 26 H 0.000000 27 H 2.424824 0.000000 28 H 2.723069 1.778585 0.000000 29 H 3.874697 3.069626 2.435052 0.000000 30 H 2.822586 3.879259 4.076384 3.285109 0.000000 31 H 2.703291 2.722616 4.157262 4.414627 3.060525 32 H 2.548334 3.887657 4.843497 5.025110 2.473396 33 O 5.067431 4.103299 5.548881 4.923725 4.390469 34 H 5.096477 3.997854 5.222504 4.241845 4.126457 35 O 5.408972 5.264990 6.843395 6.690960 5.054820 36 H 6.171890 6.207979 7.759386 7.545938 5.669980 37 O 6.483743 6.329046 7.568055 6.525385 4.897881 31 32 33 34 35 31 H 0.000000 32 H 1.780799 0.000000 33 O 2.606253 3.959456 0.000000 34 H 2.986209 4.266149 0.973610 0.000000 35 O 2.789174 3.476778 2.410219 3.310348 0.000000 36 H 3.650087 4.020200 3.225043 4.088355 0.971502 37 O 4.127921 4.485338 2.674427 2.972643 2.632558 36 37 36 H 0.000000 37 O 2.660857 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.469348 -1.592095 -0.555337 2 8 0 3.526182 -0.009567 -0.858775 3 6 0 3.238197 0.969474 0.151961 4 6 0 2.063545 1.818691 -0.318558 5 8 0 0.924422 0.982383 -0.540826 6 6 0 -0.191281 1.454650 0.229183 7 7 0 -1.020843 0.331723 0.604932 8 6 0 -2.297605 0.087969 0.147115 9 7 0 -3.021773 0.921572 -0.639982 10 6 0 -4.221489 0.454397 -0.901704 11 7 0 -4.682306 -0.747529 -0.443505 12 6 0 -3.957204 -1.687357 0.388534 13 8 0 -4.495698 -2.724582 0.722037 14 6 0 -2.646081 -1.160359 0.658191 15 7 0 -1.606657 -1.697704 1.394399 16 6 0 -0.668218 -0.789599 1.351118 17 1 0 0.304813 -0.878419 1.813907 18 1 0 -5.647222 -1.011814 -0.609238 19 7 0 -5.109208 1.217731 -1.642455 20 1 0 -4.665579 2.046091 -2.023834 21 1 0 -5.650771 0.723015 -2.343443 22 6 0 0.432823 2.233923 1.392222 23 6 0 1.636411 2.890330 0.718812 24 8 0 1.161749 4.077666 0.099178 25 1 0 1.888625 4.473637 -0.406672 26 1 0 2.445520 3.114179 1.430059 27 1 0 0.749174 1.558167 2.192297 28 1 0 -0.247797 2.980167 1.808465 29 1 0 -0.822423 2.100323 -0.388159 30 1 0 2.336122 2.297229 -1.269499 31 1 0 3.006031 0.489390 1.107422 32 1 0 4.132322 1.591052 0.277327 33 8 0 2.099955 -1.806998 0.271851 34 1 0 1.308443 -1.564495 -0.240611 35 8 0 4.473935 -1.844619 0.686532 36 1 0 5.292090 -2.257256 0.363779 37 8 0 3.719624 -2.373421 -1.779587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3632142 0.1408240 0.1138003 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2240.8711191353 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.51D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999864 0.006813 -0.001011 0.014962 Ang= 1.89 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) = -1531.25629449 A.U. after 13 cycles NFock= 13 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 0.000365143 -0.003258129 0.000650815 2 8 0.001340238 0.002923429 0.000489693 3 6 -0.001621506 -0.001415365 -0.000108502 4 6 0.001383932 0.003096425 0.000401276 5 8 -0.000293313 -0.003461858 -0.001085679 6 6 0.000849063 -0.001059164 0.000827985 7 7 -0.000819794 0.001399285 -0.000158359 8 6 0.000839566 -0.000696948 0.000143848 9 7 0.000103315 -0.001459845 0.001692699 10 6 -0.001771869 0.002120175 0.003219096 11 7 0.001724959 -0.001493279 -0.004419716 12 6 -0.004595411 0.000303063 0.004452893 13 8 0.001168558 -0.001187884 -0.000455279 14 6 0.000643525 0.001649642 -0.001845054 15 7 0.002443746 -0.000866780 0.001541869 16 6 -0.000820871 0.000285767 -0.001025340 17 1 0.000012211 -0.000292192 0.000030460 18 1 -0.000056206 0.000010894 -0.000120937 19 7 -0.000526131 0.001664480 -0.000930745 20 1 0.000144881 0.000016972 -0.000976500 21 1 0.001542702 -0.001022527 -0.000684267 22 6 -0.000132469 0.000174922 0.001897461 23 6 -0.000138265 -0.000356392 -0.001242140 24 8 0.000049973 0.000345355 0.000946624 25 1 -0.000174871 -0.000038325 0.000018398 26 1 0.000021549 0.000013524 0.000165589 27 1 -0.000413246 -0.000203417 -0.000651499 28 1 0.000232636 -0.000032587 -0.000457280 29 1 0.000298354 0.000251919 0.000078044 30 1 -0.000032122 -0.000604175 0.000083356 31 1 0.000386621 0.000299268 -0.000376196 32 1 -0.000067397 -0.000181291 0.000159595 33 8 -0.001673683 -0.000121272 -0.001412172 34 1 -0.000658668 0.002028851 0.000624879 35 8 -0.001063591 0.001939356 -0.000669388 36 1 0.000011144 -0.000715838 -0.000019713 37 8 0.001297297 -0.000056060 -0.000785814 ------------------------------------------------------------------- Cartesian Forces: Max 0.004595411 RMS 0.001349025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004499856 RMS 0.001037952 Search for a local minimum. Step number 17 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.27D-04 DEPred=-3.47D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 2.7617D+00 2.0274D+00 Trust test= 1.23D+00 RLast= 6.76D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00357 0.00644 0.00695 0.00738 Eigenvalues --- 0.01253 0.01324 0.01568 0.01617 0.01638 Eigenvalues --- 0.01858 0.02005 0.02032 0.02068 0.02218 Eigenvalues --- 0.02301 0.02414 0.02502 0.03033 0.03110 Eigenvalues --- 0.03619 0.03802 0.03876 0.04369 0.04604 Eigenvalues --- 0.04915 0.05199 0.05577 0.05735 0.05897 Eigenvalues --- 0.06196 0.06711 0.07039 0.07618 0.08150 Eigenvalues --- 0.08478 0.09733 0.11377 0.12176 0.12950 Eigenvalues --- 0.12975 0.14229 0.14398 0.15545 0.15887 Eigenvalues --- 0.15991 0.16043 0.16097 0.16150 0.16716 Eigenvalues --- 0.17129 0.17460 0.20251 0.20520 0.21070 Eigenvalues --- 0.21953 0.23073 0.23639 0.23832 0.24616 Eigenvalues --- 0.24969 0.25112 0.25145 0.25370 0.26419 Eigenvalues --- 0.27555 0.28346 0.29629 0.30391 0.31746 Eigenvalues --- 0.33415 0.34098 0.34127 0.34218 0.34310 Eigenvalues --- 0.34321 0.34360 0.34469 0.35937 0.38244 Eigenvalues --- 0.39000 0.39612 0.41042 0.41882 0.43003 Eigenvalues --- 0.44212 0.45014 0.45290 0.46163 0.46645 Eigenvalues --- 0.47151 0.47995 0.48697 0.50018 0.51211 Eigenvalues --- 0.51643 0.51909 0.52900 0.53470 0.54681 Eigenvalues --- 0.59753 0.61399 0.70453 0.85284 0.94458 RFO step: Lambda=-2.54456571D-03 EMin= 1.11519978D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.21451094 RMS(Int)= 0.07422921 Iteration 2 RMS(Cart)= 0.16141215 RMS(Int)= 0.04378534 Iteration 3 RMS(Cart)= 0.05823941 RMS(Int)= 0.01708124 Iteration 4 RMS(Cart)= 0.01668209 RMS(Int)= 0.00121995 Iteration 5 RMS(Cart)= 0.00115088 RMS(Int)= 0.00049539 Iteration 6 RMS(Cart)= 0.00000392 RMS(Int)= 0.00049538 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04692 0.00161 0.01153 0.00278 0.01431 3.06122 R2 3.05041 -0.00297 -0.01629 -0.01119 -0.02747 3.02293 R3 3.05599 0.00026 -0.00356 -0.00073 -0.00429 3.05170 R4 2.78496 -0.00109 0.00252 0.00243 0.00495 2.78991 R5 2.71427 0.00036 -0.00378 -0.00269 -0.00647 2.70780 R6 2.87981 0.00173 0.00097 0.00130 0.00227 2.88208 R7 2.06775 0.00029 -0.00096 0.00013 -0.00083 2.06692 R8 2.07141 -0.00021 0.00009 0.00006 0.00014 2.07156 R9 2.70331 0.00402 0.00167 0.00613 0.00750 2.71081 R10 2.93181 -0.00019 0.00214 -0.00058 0.00141 2.93322 R11 2.07662 -0.00028 0.00017 -0.00024 -0.00007 2.07656 R12 2.71276 0.00204 0.01274 0.00633 0.01902 2.73177 R13 2.73216 -0.00055 0.00024 0.00292 0.00316 2.73532 R14 2.89655 -0.00024 -0.00802 -0.00619 -0.01388 2.88267 R15 2.06694 -0.00002 -0.00130 -0.00059 -0.00189 2.06504 R16 2.60421 0.00067 0.00354 0.00121 0.00515 2.60936 R17 2.63107 0.00069 0.00390 0.00158 0.00591 2.63698 R18 2.56254 0.00103 -0.00491 -0.00186 -0.00673 2.55580 R19 2.63273 -0.00028 -0.00230 -0.00147 -0.00393 2.62881 R20 2.48272 -0.00148 0.00382 0.00118 0.00499 2.48771 R21 2.58204 0.00187 -0.00298 0.00311 0.00008 2.58212 R22 2.61810 -0.00286 0.00071 -0.00855 -0.00784 2.61026 R23 2.73935 -0.00348 0.01260 0.00073 0.01328 2.75263 R24 1.91635 -0.00005 -0.00017 -0.00028 -0.00045 1.91590 R25 2.29665 0.00128 -0.00458 -0.00100 -0.00557 2.29107 R26 2.71850 0.00162 -0.00234 0.00031 -0.00202 2.71648 R27 2.61244 -0.00058 -0.00043 -0.00153 -0.00250 2.60994 R28 2.46911 0.00044 -0.00001 0.00140 0.00129 2.47040 R29 2.04305 -0.00020 0.00014 0.00052 0.00066 2.04371 R30 1.91641 -0.00046 0.00008 -0.00228 -0.00220 1.91420 R31 1.91732 -0.00065 0.00082 -0.00245 -0.00163 1.91569 R32 2.88638 -0.00062 0.00034 -0.00177 -0.00128 2.88510 R33 2.06737 0.00043 -0.00219 -0.00039 -0.00258 2.06479 R34 2.06438 -0.00018 0.00086 0.00024 0.00110 2.06547 R35 2.68515 0.00102 -0.00068 0.00244 0.00177 2.68692 R36 2.07925 -0.00006 -0.00042 -0.00064 -0.00107 2.07818 R37 1.83316 0.00004 -0.00017 0.00003 -0.00014 1.83302 R38 1.83986 -0.00016 0.00093 -0.00042 0.00051 1.84036 R39 1.83587 -0.00033 0.00020 -0.00012 0.00008 1.83596 A1 1.83073 -0.00092 -0.01009 -0.01891 -0.02850 1.80222 A2 1.85031 0.00011 0.02601 0.00563 0.03144 1.88175 A3 1.93696 0.00083 -0.02914 -0.00119 -0.03000 1.90696 A4 1.68372 0.00283 -0.04022 0.00784 -0.03199 1.65173 A5 2.09345 -0.00091 0.05369 0.01433 0.06808 2.16153 A6 2.03717 -0.00171 -0.00133 -0.00835 -0.00930 2.02787 A7 2.12883 0.00450 -0.00360 -0.00117 -0.00477 2.12406 A8 1.89349 0.00213 0.00586 0.00724 0.01298 1.90646 A9 1.93686 0.00069 0.00237 0.00296 0.00510 1.94196 A10 1.87911 -0.00207 -0.00781 -0.00661 -0.01438 1.86474 A11 1.92896 0.00023 0.00614 0.00369 0.00970 1.93865 A12 1.92630 -0.00109 -0.00692 -0.00655 -0.01341 1.91288 A13 1.89864 0.00005 -0.00005 -0.00109 -0.00109 1.89755 A14 1.91344 0.00150 0.00289 0.00646 0.00946 1.92290 A15 1.97217 0.00058 0.00066 0.00003 0.00129 1.97346 A16 1.89511 -0.00112 -0.00388 -0.00532 -0.00942 1.88569 A17 1.86343 -0.00108 0.00212 -0.00002 0.00121 1.86464 A18 1.89404 0.00042 0.00105 0.00009 0.00155 1.89559 A19 1.92422 -0.00026 -0.00264 -0.00102 -0.00374 1.92048 A20 1.92113 -0.00074 -0.00985 -0.00768 -0.01928 1.90186 A21 1.90692 0.00172 0.01735 0.01229 0.02979 1.93671 A22 1.83154 0.00016 -0.00290 -0.00118 -0.00508 1.82646 A23 1.91764 -0.00055 -0.01653 -0.00814 -0.02429 1.89335 A24 2.01672 -0.00120 0.00704 -0.00020 0.00699 2.02371 A25 1.84844 -0.00036 -0.00953 -0.00446 -0.01394 1.83450 A26 1.94238 0.00028 0.00392 0.00154 0.00543 1.94782 A27 2.19275 -0.00184 -0.01410 -0.00940 -0.02601 2.16674 A28 2.23889 0.00213 0.00768 0.00832 0.01243 2.25132 A29 1.84443 -0.00023 -0.00273 0.00081 -0.00303 1.84141 A30 2.18813 -0.00001 -0.00035 0.00057 -0.00021 2.18792 A31 1.84248 0.00006 0.00118 -0.00105 0.00077 1.84326 A32 2.25257 -0.00005 -0.00082 0.00050 -0.00057 2.25200 A33 1.96567 0.00002 -0.00049 -0.00029 -0.00065 1.96502 A34 2.15792 -0.00013 0.00228 0.00036 0.00258 2.16050 A35 2.08944 -0.00026 0.00364 0.00094 0.00454 2.09398 A36 2.03517 0.00038 -0.00546 -0.00115 -0.00667 2.02850 A37 2.20694 0.00040 -0.00267 -0.00149 -0.00420 2.20274 A38 2.08904 -0.00011 -0.00869 -0.00423 -0.01290 2.07613 A39 1.98318 -0.00028 0.01090 0.00636 0.01727 2.00045 A40 2.08196 0.00001 0.00408 0.00308 0.00712 2.08908 A41 1.90284 0.00045 -0.00455 -0.00040 -0.00497 1.89787 A42 2.29834 -0.00045 0.00042 -0.00272 -0.00234 2.29600 A43 2.07997 -0.00068 0.00592 0.00133 0.00738 2.08735 A44 1.93432 0.00024 0.00078 0.00160 0.00222 1.93654 A45 2.26881 0.00044 -0.00680 -0.00294 -0.00977 2.25904 A46 1.82578 0.00031 0.00034 0.00050 0.00076 1.82655 A47 1.97751 -0.00037 0.00026 -0.00196 -0.00109 1.97642 A48 2.12177 0.00041 0.00825 0.00519 0.01287 2.13464 A49 2.18357 -0.00002 -0.00785 -0.00303 -0.01145 2.17212 A50 1.95069 -0.00082 0.01050 0.01769 0.02725 1.97794 A51 2.02948 -0.00052 0.00878 0.01598 0.02385 2.05333 A52 1.95191 0.00125 -0.00509 0.01419 0.00779 1.95970 A53 1.77706 0.00018 -0.00334 -0.00253 -0.00668 1.77037 A54 1.93758 -0.00022 0.01713 0.00517 0.02246 1.96004 A55 1.96354 0.00000 -0.00995 -0.00411 -0.01391 1.94964 A56 1.93909 0.00047 0.00401 0.00187 0.00610 1.94519 A57 1.94483 -0.00050 -0.00600 -0.00013 -0.00620 1.93863 A58 1.90018 0.00007 -0.00153 -0.00025 -0.00178 1.89840 A59 1.78738 0.00149 0.00446 0.00274 0.00664 1.79402 A60 1.95797 -0.00013 0.00215 -0.00018 0.00208 1.96005 A61 1.95013 -0.00066 -0.00313 -0.00001 -0.00295 1.94718 A62 1.86307 -0.00128 -0.00109 -0.00049 -0.00165 1.86142 A63 1.96264 0.00034 -0.00086 0.00150 0.00103 1.96367 A64 1.93642 0.00029 -0.00104 -0.00308 -0.00424 1.93218 A65 1.89460 0.00002 -0.00044 -0.00072 -0.00116 1.89344 A66 1.96794 -0.00360 0.04939 0.00532 0.05471 2.02265 A67 1.91171 -0.00018 0.00869 0.00566 0.01435 1.92606 D1 0.79167 0.00156 -0.09668 -0.01621 -0.11325 0.67843 D2 -0.97807 -0.00124 -0.05803 -0.02007 -0.07800 -1.05607 D3 3.07689 0.00029 -0.05574 -0.01276 -0.06826 3.00864 D4 1.08732 -0.00099 -0.58606 -0.14817 -0.73486 0.35247 D5 2.98118 -0.00017 -0.57376 -0.14368 -0.71685 2.26432 D6 -1.10315 -0.00062 -0.57683 -0.14015 -0.71694 -1.82008 D7 -1.83028 -0.00036 0.17520 0.01662 0.19150 -1.63878 D8 2.57568 -0.00036 0.19361 0.03286 0.22685 2.80253 D9 0.33674 -0.00036 0.15692 0.01383 0.17069 0.50743 D10 -2.10549 -0.00113 0.33264 0.12464 0.45723 -1.64826 D11 0.01690 0.00098 0.34554 0.13583 0.48142 0.49831 D12 2.09291 0.00016 0.34204 0.13215 0.47420 2.56711 D13 1.03671 0.00268 -0.04308 0.03533 -0.00737 1.02935 D14 3.11286 0.00271 -0.03801 0.03974 0.00153 3.11439 D15 -1.02986 0.00196 -0.04373 0.03464 -0.00909 -1.03895 D16 -1.09051 0.00031 -0.05359 0.02465 -0.02869 -1.11919 D17 0.98564 0.00034 -0.04852 0.02906 -0.01979 0.96585 D18 3.12610 -0.00041 -0.05424 0.02396 -0.03041 3.09569 D19 3.09166 0.00081 -0.05301 0.02788 -0.02481 3.06685 D20 -1.11538 0.00085 -0.04795 0.03229 -0.01591 -1.13129 D21 1.02509 0.00010 -0.05367 0.02719 -0.02653 0.99856 D22 2.17348 0.00162 0.05769 0.03282 0.09017 2.26366 D23 0.03144 0.00069 0.05390 0.02899 0.08222 0.11366 D24 -2.04247 0.00137 0.05529 0.03016 0.08515 -1.95732 D25 -1.73598 -0.00203 -0.04094 -0.02495 -0.06618 -1.80216 D26 2.55579 -0.00130 -0.04300 -0.02580 -0.06880 2.48699 D27 0.36846 -0.00107 -0.04084 -0.02155 -0.06247 0.30598 D28 0.36891 -0.00055 -0.03554 -0.01692 -0.05280 0.31611 D29 -1.62251 0.00019 -0.03760 -0.01777 -0.05542 -1.67793 D30 2.47334 0.00042 -0.03544 -0.01352 -0.04909 2.42425 D31 2.42306 -0.00080 -0.03447 -0.01737 -0.05226 2.37080 D32 0.43164 -0.00007 -0.03654 -0.01822 -0.05488 0.37676 D33 -1.75569 0.00016 -0.03437 -0.01397 -0.04855 -1.80424 D34 -2.59471 -0.00005 -0.06755 -0.03587 -0.10342 -2.69813 D35 -0.42219 -0.00042 -0.05119 -0.02990 -0.08087 -0.50306 D36 1.66763 -0.00028 -0.05678 -0.03294 -0.08945 1.57819 D37 -1.96052 0.00043 0.24695 0.03374 0.28044 -1.68008 D38 1.03452 0.00103 0.12898 0.03101 0.16009 1.19461 D39 2.26291 -0.00024 0.23366 0.02645 0.25999 2.52291 D40 -1.02524 0.00035 0.11570 0.02373 0.13964 -0.88559 D41 0.10410 0.00047 0.23121 0.02800 0.25907 0.36316 D42 3.09913 0.00106 0.11325 0.02528 0.13872 -3.04534 D43 0.63684 0.00014 0.02627 0.01832 0.04467 0.68150 D44 -1.42825 -0.00041 0.01589 0.01524 0.03117 -1.39708 D45 2.72056 -0.00034 0.01240 0.01472 0.02715 2.74771 D46 2.73808 0.00171 0.05007 0.03279 0.08287 2.82095 D47 0.67299 0.00116 0.03968 0.02971 0.06937 0.74236 D48 -1.46138 0.00122 0.03619 0.02919 0.06536 -1.39602 D49 -1.43641 0.00056 0.04567 0.02792 0.07375 -1.36266 D50 2.78169 0.00001 0.03528 0.02484 0.06025 2.84194 D51 0.64732 0.00007 0.03179 0.02432 0.05624 0.70355 D52 -0.10396 0.00085 -0.09130 -0.00436 -0.09416 -0.19812 D53 3.03440 0.00075 -0.08815 -0.00083 -0.08717 2.94723 D54 -3.12620 0.00016 0.00417 -0.00291 0.00087 -3.12533 D55 0.01216 0.00006 0.00732 0.00063 0.00786 0.02002 D56 -3.01781 -0.00106 0.09667 0.00552 0.10389 -2.91393 D57 0.09747 -0.00010 0.11826 0.01308 0.13272 0.23018 D58 0.00019 -0.00072 -0.00340 0.00236 -0.00104 -0.00085 D59 3.11547 0.00024 0.01819 0.00993 0.02779 -3.13992 D60 -3.11524 -0.00005 0.01742 0.00363 0.02118 -3.09406 D61 0.03036 0.00007 0.01350 -0.00076 0.01251 0.04287 D62 3.10809 0.00031 -0.01771 -0.00381 -0.02165 3.08644 D63 -0.02052 0.00056 -0.00910 -0.00327 -0.01226 -0.03278 D64 -0.03690 0.00020 -0.01440 -0.00009 -0.01431 -0.05121 D65 3.11767 0.00045 -0.00579 0.00045 -0.00492 3.11275 D66 -0.01279 -0.00003 -0.00653 0.00047 -0.00602 -0.01881 D67 3.08860 -0.00035 0.00640 0.00494 0.01148 3.10008 D68 0.00422 -0.00028 0.00135 0.00065 0.00206 0.00628 D69 3.04298 -0.00017 -0.00401 0.00905 0.00505 3.04802 D70 -3.09832 0.00004 -0.01142 -0.00374 -0.01507 -3.11338 D71 -0.05957 0.00015 -0.01678 0.00466 -0.01208 -0.07165 D72 0.13872 0.00068 -0.08924 -0.01560 -0.10525 0.03348 D73 2.40904 0.00121 -0.07826 0.03740 -0.04044 2.36860 D74 -3.04030 0.00037 -0.07702 -0.01141 -0.08885 -3.12915 D75 -0.76999 0.00090 -0.06604 0.04160 -0.02404 -0.79403 D76 -3.14125 -0.00046 0.00550 0.00416 0.00962 -3.13163 D77 -0.00814 0.00049 -0.00120 -0.00136 -0.00258 -0.01071 D78 0.09784 -0.00057 0.01150 -0.00329 0.00822 0.10606 D79 -3.05224 0.00038 0.00480 -0.00881 -0.00397 -3.05621 D80 0.02150 -0.00042 0.00668 0.00104 0.00765 0.02915 D81 -3.13593 -0.00073 -0.00376 0.00042 -0.00355 -3.13949 D82 -3.13000 0.00070 -0.00113 -0.00537 -0.00644 -3.13644 D83 -0.00425 0.00038 -0.01157 -0.00598 -0.01765 -0.02189 D84 0.02038 -0.00097 0.00698 0.00464 0.01151 0.03189 D85 -3.10642 -0.00067 0.01671 0.00521 0.02189 -3.08452 D86 -0.01249 0.00104 -0.00212 -0.00425 -0.00629 -0.01877 D87 -3.12668 0.00003 -0.02502 -0.01228 -0.03627 3.12024 D88 -0.59727 -0.00021 0.00483 -0.00129 0.00368 -0.59359 D89 1.46274 -0.00020 0.00884 -0.00044 0.00839 1.47113 D90 -2.69302 -0.00050 0.00627 -0.00368 0.00264 -2.69038 D91 1.46674 -0.00015 0.02463 0.00414 0.02884 1.49558 D92 -2.75643 -0.00015 0.02864 0.00500 0.03355 -2.72288 D93 -0.62901 -0.00044 0.02608 0.00175 0.02780 -0.60122 D94 -2.69419 -0.00008 0.02131 0.00504 0.02649 -2.66770 D95 -0.63418 -0.00007 0.02532 0.00589 0.03120 -0.60298 D96 1.49324 -0.00037 0.02276 0.00265 0.02545 1.51869 D97 -1.10644 0.00068 -0.04175 -0.00418 -0.04623 -1.15267 D98 -3.05091 -0.00031 -0.04746 -0.00707 -0.05418 -3.10510 D99 1.08839 -0.00007 -0.04506 -0.00673 -0.05183 1.03656 Item Value Threshold Converged? Maximum Force 0.004500 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 1.714699 0.001800 NO RMS Displacement 0.359646 0.001200 NO Predicted change in Energy=-1.518571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.581805 -1.015670 1.103778 2 8 0 -0.266042 0.317841 1.967615 3 6 0 1.046030 0.594665 2.472643 4 6 0 1.152810 0.078218 3.903693 5 8 0 0.898796 -1.333129 3.940557 6 6 0 1.962309 -1.983005 4.672905 7 7 0 2.104576 -3.363960 4.263167 8 6 0 1.531472 -4.431744 4.925014 9 7 0 0.951168 -4.375965 6.145392 10 6 0 0.536789 -5.553796 6.562550 11 7 0 0.657590 -6.703556 5.834195 12 6 0 1.254928 -6.825314 4.511272 13 8 0 1.291097 -7.907503 3.965897 14 6 0 1.690824 -5.525181 4.079926 15 7 0 2.307027 -5.152862 2.901297 16 6 0 2.551545 -3.876689 3.044747 17 1 0 3.050519 -3.262669 2.307447 18 1 0 0.388369 -7.584028 6.258676 19 7 0 -0.035339 -5.680874 7.813342 20 1 0 -0.113839 -4.801392 8.309753 21 1 0 -0.875562 -6.242659 7.891411 22 6 0 3.181506 -1.092748 4.453868 23 6 0 2.557304 0.298646 4.526687 24 8 0 2.488456 0.642714 5.904565 25 1 0 2.064021 1.511307 5.983838 26 1 0 3.134566 1.048886 3.966949 27 1 0 3.654387 -1.268338 3.484637 28 1 0 3.928660 -1.229960 5.239733 29 1 0 1.680206 -2.026483 5.727743 30 1 0 0.389005 0.587870 4.507320 31 1 0 1.817631 0.152120 1.836164 32 1 0 1.165926 1.684283 2.465018 33 8 0 0.290491 -2.140638 1.833494 34 1 0 0.559481 -1.943240 2.748435 35 8 0 0.339650 -0.975384 -0.221805 36 1 0 -0.149238 -0.577774 -0.961261 37 8 0 -2.037787 -1.119039 0.882290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619930 0.000000 3 C 2.667737 1.432905 0.000000 4 C 3.470592 2.412252 1.525131 0.000000 5 O 3.215630 2.824013 2.427517 1.434497 0.000000 6 C 4.488532 4.192617 3.510713 2.344273 1.445591 7 N 4.765799 4.944193 4.471824 3.589383 2.383748 8 C 5.544127 5.876719 5.613784 4.639638 3.312227 9 N 6.249757 6.400566 6.181040 4.990554 3.758044 10 C 7.186378 7.498940 7.402043 6.258481 4.981960 11 N 7.500999 8.068677 8.044560 7.068560 5.699608 12 C 6.981158 7.733577 7.697775 6.930970 5.533231 13 O 7.693949 8.606632 8.635783 7.987161 6.586118 14 C 5.861569 6.513992 6.360160 5.631926 4.268493 15 N 5.356564 6.117274 5.899825 5.449882 4.201612 16 C 4.665905 5.166536 4.752567 4.282002 3.162872 17 H 4.437522 4.892353 4.350206 4.160628 3.319652 18 H 8.405804 9.015598 9.036459 8.052350 6.686401 19 N 8.190299 8.379160 8.311126 7.061458 5.896945 20 H 8.153329 8.151836 8.033342 6.695399 5.669581 21 H 8.572028 8.860194 8.933340 7.744009 6.546837 22 C 5.039003 4.478482 3.366433 2.406130 2.352028 23 C 4.826772 3.810577 2.567230 1.552195 2.399351 24 O 5.935006 4.815846 3.723035 2.471051 3.207538 25 H 6.099262 4.794121 3.768956 2.685340 3.691011 26 H 5.125578 4.011969 2.607921 2.207613 3.267011 27 H 4.865968 4.493003 3.361315 2.871708 2.793805 28 H 6.123425 5.540574 4.392675 3.346890 3.298269 29 H 5.245902 4.839659 4.227088 2.834620 2.070115 30 H 3.885603 2.636684 2.138139 1.098867 2.066723 31 H 2.767203 2.094382 1.093765 2.173045 2.734720 32 H 3.492461 2.040859 1.096221 2.156247 3.369473 33 O 1.599668 2.524250 2.908820 3.154781 2.337054 34 H 2.206313 2.530545 2.598799 2.402697 1.381494 35 O 1.614890 2.613973 3.197511 4.334863 4.214959 36 H 2.154821 3.064977 3.820337 5.078723 5.069197 37 O 1.476356 2.526190 3.869875 4.554362 4.245274 6 7 8 9 10 6 C 0.000000 7 N 1.447467 0.000000 8 C 2.499100 1.380816 0.000000 9 N 2.986115 2.428431 1.352474 0.000000 10 C 4.284089 3.541257 2.220342 1.316441 0.000000 11 N 5.033337 3.964190 2.598347 2.366582 1.366397 12 C 4.896373 3.572735 2.444757 2.960056 2.517981 13 O 6.004171 4.625355 3.613667 4.163834 3.584902 14 C 3.601713 2.208086 1.391104 2.476678 2.737889 15 N 3.647659 2.257398 2.284060 3.600843 4.086473 16 C 2.565957 1.395429 2.209987 3.524838 4.387125 17 H 2.901229 2.174835 3.244364 4.514037 5.447385 18 H 6.030209 4.973570 3.608633 3.259025 2.058206 19 N 5.246635 4.748797 3.515346 2.336245 1.381289 20 H 5.047808 4.833470 3.781553 2.449426 2.010509 21 H 6.046234 5.507475 4.227615 3.141666 2.057945 22 C 1.525442 2.520822 3.754129 4.314530 5.598394 23 C 2.362484 3.699876 4.856705 5.201141 6.517537 24 O 2.947579 4.346837 5.255993 5.254369 6.529831 25 H 3.733512 5.170163 6.060080 5.993707 7.251416 26 H 3.326398 4.541127 5.790087 6.240341 7.555197 27 H 2.187660 2.720231 4.072910 4.903505 6.128468 28 H 2.180575 2.972359 4.012104 4.425271 5.652450 29 H 1.092774 2.028279 2.540034 2.495194 3.800821 30 H 3.018626 4.315061 5.164903 5.257278 6.478108 31 H 3.553419 4.281997 5.534861 6.310607 7.519093 32 H 4.354078 5.440511 6.602348 7.093510 8.341186 33 O 3.298799 3.269668 4.043105 4.901597 5.837318 34 H 2.381825 2.588469 3.445999 4.196533 5.252057 35 O 5.254189 5.379147 6.313209 7.244246 8.187075 36 H 6.178764 6.335389 7.233679 8.132753 9.046500 37 O 5.578168 5.799066 6.329079 6.873257 7.652507 11 12 13 14 15 11 N 0.000000 12 C 1.456628 0.000000 13 O 2.311138 1.212384 0.000000 14 C 2.352360 1.437502 2.418315 0.000000 15 N 3.705022 2.548730 3.123065 1.381121 0.000000 16 C 4.399916 3.539251 4.322581 2.128371 1.307281 17 H 5.477569 4.557788 5.236460 3.179530 2.116192 18 H 1.013852 2.092843 2.485234 3.268362 4.567692 19 N 2.333034 3.725345 4.638980 4.116099 5.467509 20 H 3.215854 4.516442 5.521853 4.655332 5.935951 21 H 2.606744 4.037798 4.782863 4.650648 6.018119 22 C 6.305284 6.047918 7.088910 4.691313 4.433927 23 C 7.372199 7.242046 8.322178 5.904857 5.694161 24 O 7.571308 7.696383 8.848634 6.481393 6.530026 25 H 8.335731 8.504254 9.663513 7.299063 7.346582 26 H 8.349993 8.113714 9.144140 6.731680 6.346819 27 H 6.636476 6.139330 7.063659 4.725533 4.152733 28 H 6.404181 6.243996 7.291707 4.980159 4.846353 29 H 4.788745 4.968847 6.151577 3.867337 4.260979 30 H 7.416039 7.463588 8.560273 6.264726 6.262118 31 H 8.020613 7.493826 8.352875 6.105922 5.432941 32 H 9.053486 8.752618 9.709309 7.406741 6.945431 33 O 6.079522 5.481499 6.229373 4.296803 3.778904 34 H 5.673812 5.236973 6.131061 3.985361 3.657725 35 O 8.341953 7.580332 8.154531 6.405561 5.574555 36 H 9.184465 8.423305 8.948541 7.299057 6.471787 37 O 7.935568 7.521506 8.165375 6.598598 6.263028 16 17 18 19 20 16 C 0.000000 17 H 1.081484 0.000000 18 H 5.362185 6.432216 0.000000 19 N 5.717215 6.759076 2.493694 0.000000 20 H 5.973243 6.957622 3.493164 1.012954 0.000000 21 H 6.390072 7.448161 2.462238 1.013741 1.682998 22 C 3.183206 3.054969 7.293535 6.533380 6.283405 23 C 4.430531 4.225074 8.357070 7.299216 6.888903 24 O 5.348603 5.339213 8.497944 7.071120 6.495780 25 H 6.156821 6.105725 9.252485 7.712449 7.071289 26 H 5.044964 4.620662 9.344561 8.374528 7.977333 27 H 2.865879 2.393280 7.632176 7.198767 7.068504 28 H 3.703996 3.674417 7.344800 6.492102 6.206605 29 H 3.373568 3.886430 5.730361 4.543940 4.193506 30 H 5.171846 5.172016 8.357462 7.099789 6.614794 31 H 4.269731 3.660997 9.024931 8.554763 8.377065 32 H 5.760247 5.296117 10.044801 9.181130 8.823985 33 O 3.097317 3.016843 7.015861 6.956868 7.013204 34 H 2.791835 2.853179 6.646018 6.322736 6.288931 35 O 4.896980 4.356329 9.255981 9.319111 9.361168 36 H 5.850228 5.303919 10.074925 10.151269 10.187832 37 O 5.774324 5.702375 8.751448 8.535784 8.510494 21 22 23 24 25 21 H 0.000000 22 C 7.402572 0.000000 23 C 8.117549 1.526731 0.000000 24 O 7.916598 2.365728 1.421855 0.000000 25 H 8.509052 3.220355 1.958869 0.969991 0.000000 26 H 9.200497 2.196791 1.099727 2.082496 2.329752 27 H 8.042634 1.092638 2.178278 3.296599 4.062228 28 H 7.432301 1.093000 2.173865 2.454200 3.397811 29 H 5.384194 2.179109 2.760083 2.794486 3.567753 30 H 7.727052 3.259662 2.187589 2.522499 2.416303 31 H 9.209370 3.203471 2.794190 4.152419 4.371648 32 H 9.820887 3.966105 2.847174 3.829417 3.635738 33 O 7.408415 4.040099 4.282736 5.399233 5.805813 34 H 6.855257 3.241427 3.489918 4.513232 4.966424 35 O 9.749112 5.472827 5.393451 6.690891 6.904136 36 H 10.535097 6.378297 6.181508 7.455641 7.582689 37 O 8.759567 6.324387 6.033765 6.986694 7.054739 26 27 28 29 30 26 H 0.000000 27 H 2.423296 0.000000 28 H 2.728315 1.776812 0.000000 29 H 3.830595 3.082807 2.434779 0.000000 30 H 2.835956 3.892828 4.045997 3.160930 0.000000 31 H 2.660593 2.847601 4.236847 4.462016 3.060380 32 H 2.556378 3.993749 4.881040 4.967861 2.444734 33 O 4.776344 3.847463 5.066367 4.136365 3.821493 34 H 4.131424 3.252065 4.250494 3.184215 3.086950 35 O 5.427236 4.981065 6.540198 6.188620 4.981046 36 H 6.141388 5.891557 7.450297 7.084377 5.617277 37 O 6.400645 6.260618 7.389053 6.174572 4.684410 31 32 33 34 35 31 H 0.000000 32 H 1.779804 0.000000 33 O 2.754796 3.974322 0.000000 34 H 2.608776 3.688771 0.973878 0.000000 35 O 2.773252 3.869830 2.363152 3.131676 0.000000 36 H 3.496699 4.311142 3.232114 4.016046 0.971546 37 O 4.170128 4.541742 2.714651 3.302667 2.625237 36 37 36 H 0.000000 37 O 2.694117 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 2.928864 -1.814369 -0.615751 2 8 0 3.596764 -0.361623 -0.875772 3 6 0 3.451530 0.712492 0.061458 4 6 0 2.268747 1.582556 -0.350896 5 8 0 1.068114 0.798559 -0.391049 6 6 0 0.038408 1.477080 0.363304 7 7 0 -0.945285 0.537565 0.858096 8 6 0 -2.141843 0.263360 0.225868 9 7 0 -2.663378 0.969747 -0.802822 10 6 0 -3.843816 0.522430 -1.176306 11 7 0 -4.465106 -0.551803 -0.604412 12 6 0 -3.949123 -1.361541 0.490965 13 8 0 -4.598254 -2.299295 0.902208 14 6 0 -2.658976 -0.854812 0.871961 15 7 0 -1.796441 -1.300708 1.854155 16 6 0 -0.802566 -0.451770 1.831784 17 1 0 0.051894 -0.492510 2.493483 18 1 0 -5.408925 -0.783846 -0.892957 19 7 0 -4.537881 1.163981 -2.183601 20 1 0 -4.032906 1.945608 -2.583770 21 1 0 -4.978593 0.587948 -2.891860 22 6 0 0.796103 2.270393 1.423269 23 6 0 2.006327 2.756781 0.629738 24 8 0 1.602401 3.942146 -0.043631 25 1 0 2.343885 4.256693 -0.584135 26 1 0 2.879021 2.951457 1.269978 27 1 0 1.097019 1.648887 2.270050 28 1 0 0.206801 3.111868 1.796488 29 1 0 -0.511383 2.134499 -0.314698 30 1 0 2.467508 1.971428 -1.359252 31 1 0 3.326156 0.335556 1.080538 32 1 0 4.374994 1.301371 0.015246 33 8 0 1.512641 -1.455755 0.035900 34 1 0 1.188244 -0.551342 -0.122980 35 8 0 3.554117 -2.408420 0.749545 36 1 0 4.317832 -2.975762 0.552661 37 8 0 3.090891 -2.648062 -1.823364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3498234 0.1540391 0.1273287 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2281.0151410394 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.62D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998463 0.028011 0.003789 0.047681 Ang= 6.36 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) = -1531.24137143 A.U. after 15 cycles NFock= 15 Conv=0.61D-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 0.009024477 -0.021810296 0.007758995 2 8 0.004295018 0.012459395 0.001386637 3 6 -0.005902327 -0.003973846 -0.001274757 4 6 0.001236387 0.015634407 -0.000154450 5 8 0.012169526 0.007980551 0.034611647 6 6 0.008973851 -0.015675841 0.007481169 7 7 -0.004072871 0.010260908 -0.002481776 8 6 0.000362721 -0.005436599 0.000264773 9 7 -0.000376891 -0.002240574 0.004447432 10 6 -0.004251899 0.003433808 0.000748555 11 7 0.003977912 -0.000173077 -0.005928089 12 6 -0.009077695 0.003358270 0.006805291 13 8 0.001745797 -0.004203701 -0.000372691 14 6 0.000592953 0.002453493 -0.001351278 15 7 0.007735074 0.004671239 0.002919903 16 6 -0.001327338 -0.005939154 -0.005483531 17 1 -0.002214584 0.001038923 0.000309773 18 1 0.000440210 -0.000680241 -0.001211852 19 7 0.001125285 0.000898325 0.003573498 20 1 -0.000304319 0.001077002 -0.002660153 21 1 0.001713843 -0.001464152 -0.001621177 22 6 0.000905262 0.001064289 0.004458822 23 6 0.000865018 0.000105551 0.000466176 24 8 -0.000332562 0.000122793 -0.000234269 25 1 -0.000280735 0.000082744 0.000434261 26 1 -0.000440079 -0.000346427 -0.000329039 27 1 -0.001459904 -0.000784504 -0.001629210 28 1 0.000097027 0.000301430 -0.000956955 29 1 -0.000070916 0.002412413 -0.000067767 30 1 0.000269555 -0.002948266 0.000203642 31 1 0.001054174 -0.000316735 -0.001920704 32 1 0.000379791 -0.001176140 0.000538008 33 8 -0.022367055 -0.010795716 -0.046364640 34 1 -0.006325397 0.002699854 0.009707964 35 8 -0.001783105 0.010011935 -0.010549053 36 1 -0.000348069 -0.000493009 -0.000919243 37 8 0.003971868 -0.001609052 -0.000605914 ------------------------------------------------------------------- Cartesian Forces: Max 0.046364640 RMS 0.007773190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121350731 RMS 0.016492982 Search for a local minimum. Step number 18 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 DE= 1.49D-02 DEPred=-1.52D-03 R=-9.83D+00 Trust test=-9.83D+00 RLast= 1.69D+00 DXMaxT set to 1.01D+00 ITU= -1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00401 0.00636 0.00737 0.01003 Eigenvalues --- 0.01297 0.01344 0.01571 0.01628 0.01728 Eigenvalues --- 0.01901 0.01993 0.02044 0.02073 0.02203 Eigenvalues --- 0.02352 0.02415 0.02746 0.03001 0.03157 Eigenvalues --- 0.03508 0.03668 0.04058 0.04502 0.04618 Eigenvalues --- 0.05049 0.05249 0.05569 0.05706 0.06038 Eigenvalues --- 0.06233 0.06668 0.07012 0.07551 0.08065 Eigenvalues --- 0.08550 0.09355 0.11451 0.12291 0.12713 Eigenvalues --- 0.13094 0.14158 0.14712 0.15761 0.15980 Eigenvalues --- 0.16019 0.16049 0.16097 0.16373 0.16790 Eigenvalues --- 0.17245 0.17718 0.20337 0.20592 0.21267 Eigenvalues --- 0.21694 0.23560 0.23637 0.24364 0.24683 Eigenvalues --- 0.24751 0.25042 0.25155 0.25490 0.27033 Eigenvalues --- 0.27606 0.29190 0.30235 0.30505 0.31749 Eigenvalues --- 0.34094 0.34127 0.34169 0.34310 0.34316 Eigenvalues --- 0.34348 0.34402 0.35898 0.37475 0.38147 Eigenvalues --- 0.39569 0.40910 0.41619 0.41989 0.42802 Eigenvalues --- 0.44371 0.45014 0.45294 0.46080 0.46486 Eigenvalues --- 0.47399 0.48239 0.48882 0.50153 0.51206 Eigenvalues --- 0.51765 0.52219 0.52901 0.53772 0.54358 Eigenvalues --- 0.59899 0.62676 0.80227 0.93107 1.06622 RFO step: Lambda=-1.63880932D-02 EMin= 2.10309235D-03 Quartic linear search produced a step of -0.62667. Iteration 1 RMS(Cart)= 0.17652014 RMS(Int)= 0.01191837 Iteration 2 RMS(Cart)= 0.05414416 RMS(Int)= 0.00107993 Iteration 3 RMS(Cart)= 0.00196771 RMS(Int)= 0.00020752 Iteration 4 RMS(Cart)= 0.00000338 RMS(Int)= 0.00020752 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06122 0.04343 -0.00897 0.01747 0.00851 3.06973 R2 3.02293 -0.02667 0.01722 -0.01864 -0.00143 3.02151 R3 3.05170 0.00843 0.00269 -0.00032 0.00236 3.05406 R4 2.78991 -0.00371 -0.00310 0.00303 -0.00008 2.78983 R5 2.70780 0.02819 0.00406 0.00240 0.00645 2.71425 R6 2.88208 0.03581 -0.00142 0.01200 0.01058 2.89266 R7 2.06692 0.00199 0.00052 0.00057 0.00109 2.06801 R8 2.07156 -0.00113 -0.00009 0.00053 0.00044 2.07200 R9 2.71081 -0.00185 -0.00470 -0.00037 -0.00501 2.70580 R10 2.93322 0.00693 -0.00089 0.00144 0.00054 2.93376 R11 2.07656 -0.00144 0.00004 -0.00046 -0.00042 2.07614 R12 2.73177 0.00308 -0.01192 0.00406 -0.00780 2.72397 R13 2.73532 -0.00654 -0.00198 -0.00053 -0.00251 2.73280 R14 2.88267 -0.00182 0.00870 -0.00721 0.00146 2.88413 R15 2.06504 -0.00014 0.00119 -0.00074 0.00044 2.06549 R16 2.60936 0.00284 -0.00323 0.00192 -0.00147 2.60790 R17 2.63698 0.00240 -0.00370 0.00263 -0.00123 2.63574 R18 2.55580 0.00279 0.00422 -0.00139 0.00281 2.55861 R19 2.62881 -0.00182 0.00246 -0.00248 0.00004 2.62884 R20 2.48771 -0.00321 -0.00313 -0.00054 -0.00367 2.48404 R21 2.58212 0.00180 -0.00005 0.00365 0.00361 2.58573 R22 2.61026 -0.00174 0.00491 -0.00280 0.00211 2.61237 R23 2.75263 -0.00610 -0.00832 -0.00449 -0.01280 2.73983 R24 1.91590 -0.00003 0.00028 0.00005 0.00033 1.91623 R25 2.29107 0.00397 0.00349 -0.00061 0.00288 2.29396 R26 2.71648 0.00239 0.00127 0.00224 0.00350 2.71999 R27 2.60994 0.00212 0.00156 -0.00217 -0.00040 2.60954 R28 2.47040 -0.00465 -0.00081 0.00002 -0.00075 2.46966 R29 2.04371 -0.00064 -0.00041 0.00282 0.00240 2.04611 R30 1.91420 -0.00034 0.00138 0.00008 0.00146 1.91567 R31 1.91569 -0.00073 0.00102 0.00033 0.00135 1.91704 R32 2.88510 -0.00166 0.00080 0.00038 0.00112 2.88622 R33 2.06479 0.00094 0.00162 -0.00001 0.00161 2.06639 R34 2.06547 -0.00066 -0.00069 -0.00006 -0.00075 2.06472 R35 2.68692 0.00027 -0.00111 0.00289 0.00179 2.68870 R36 2.07818 -0.00030 0.00067 -0.00107 -0.00040 2.07778 R37 1.83302 0.00023 0.00009 0.00015 0.00024 1.83325 R38 1.84036 0.00792 -0.00032 0.00210 0.00178 1.84215 R39 1.83596 0.00067 -0.00005 0.00031 0.00026 1.83621 A1 1.80222 0.06377 0.01786 0.03244 0.05022 1.85245 A2 1.88175 -0.02055 -0.01970 -0.00226 -0.02215 1.85959 A3 1.90696 -0.01369 0.01880 -0.01858 0.00002 1.90699 A4 1.65173 -0.00137 0.02005 -0.00750 0.01252 1.66424 A5 2.16153 -0.02049 -0.04266 0.01237 -0.03045 2.13108 A6 2.02787 -0.00248 0.00583 -0.01211 -0.00660 2.02127 A7 2.12406 0.12135 0.00299 0.04977 0.05276 2.17682 A8 1.90646 0.09276 -0.00813 0.06207 0.05378 1.96025 A9 1.94196 -0.02950 -0.00320 -0.00830 -0.01228 1.92968 A10 1.86474 -0.03135 0.00901 -0.02139 -0.01184 1.85289 A11 1.93865 0.00878 -0.00608 0.01592 0.00942 1.94807 A12 1.91288 -0.05260 0.00841 -0.04332 -0.03468 1.87820 A13 1.89755 0.00868 0.00069 -0.00791 -0.00741 1.89014 A14 1.92290 0.04008 -0.00593 0.02404 0.01802 1.94092 A15 1.97346 -0.01879 -0.00081 -0.01245 -0.01335 1.96010 A16 1.88569 -0.00544 0.00590 0.00130 0.00724 1.89293 A17 1.86464 -0.01471 -0.00076 -0.00662 -0.00704 1.85759 A18 1.89559 -0.00636 -0.00097 -0.00655 -0.00772 1.88787 A19 1.92048 0.00583 0.00234 0.00041 0.00279 1.92327 A20 1.90186 0.01087 0.01208 0.00191 0.01461 1.91647 A21 1.93671 0.00176 -0.01867 -0.00507 -0.02385 1.91286 A22 1.82646 -0.00297 0.00318 -0.00529 -0.00176 1.82470 A23 1.89335 -0.00007 0.01522 -0.00462 0.01053 1.90388 A24 2.02371 0.00047 -0.00438 0.00468 0.00012 2.02383 A25 1.83450 0.00095 0.00873 0.00671 0.01546 1.84996 A26 1.94782 -0.00010 -0.00340 0.00277 -0.00067 1.94714 A27 2.16674 -0.00095 0.01630 -0.00447 0.01282 2.17956 A28 2.25132 0.00138 -0.00779 -0.00251 -0.00897 2.24234 A29 1.84141 -0.00025 0.00190 -0.00091 0.00141 1.84282 A30 2.18792 -0.00028 0.00013 0.00084 0.00114 2.18906 A31 1.84326 -0.00099 -0.00049 -0.00069 -0.00143 1.84183 A32 2.25200 0.00127 0.00036 -0.00015 0.00030 2.25230 A33 1.96502 -0.00045 0.00041 -0.00026 0.00010 1.96512 A34 2.16050 -0.00095 -0.00162 0.00049 -0.00110 2.15939 A35 2.09398 -0.00089 -0.00284 0.00259 -0.00022 2.09375 A36 2.02850 0.00181 0.00418 -0.00295 0.00126 2.02976 A37 2.20274 0.00169 0.00263 -0.00109 0.00155 2.20429 A38 2.07613 0.00054 0.00809 -0.00615 0.00193 2.07806 A39 2.00045 -0.00221 -0.01082 0.00745 -0.00338 1.99707 A40 2.08908 -0.00125 -0.00446 0.00489 0.00041 2.08949 A41 1.89787 0.00099 0.00312 0.00021 0.00330 1.90117 A42 2.29600 0.00030 0.00147 -0.00494 -0.00350 2.29250 A43 2.08735 -0.00252 -0.00463 0.00065 -0.00403 2.08332 A44 1.93654 0.00032 -0.00139 0.00229 0.00096 1.93750 A45 2.25904 0.00220 0.00612 -0.00295 0.00317 2.26221 A46 1.82655 0.00115 -0.00048 -0.00027 -0.00070 1.82584 A47 1.97642 -0.00017 0.00068 -0.00061 -0.00018 1.97624 A48 2.13464 -0.00115 -0.00806 0.00595 -0.00193 2.13272 A49 2.17212 0.00132 0.00717 -0.00534 0.00202 2.17415 A50 1.97794 -0.00285 -0.01708 0.00656 -0.01015 1.96779 A51 2.05333 -0.00191 -0.01495 0.00240 -0.01219 2.04114 A52 1.95970 0.00254 -0.00488 0.00069 -0.00367 1.95604 A53 1.77037 -0.00474 0.00419 -0.00241 0.00208 1.77245 A54 1.96004 0.00436 -0.01407 0.00751 -0.00663 1.95341 A55 1.94964 -0.00215 0.00872 -0.00501 0.00360 1.95324 A56 1.94519 0.00093 -0.00383 -0.00470 -0.00861 1.93658 A57 1.93863 0.00200 0.00388 0.00493 0.00883 1.94746 A58 1.89840 -0.00050 0.00112 -0.00037 0.00076 1.89916 A59 1.79402 0.00898 -0.00416 0.00206 -0.00198 1.79204 A60 1.96005 0.00193 -0.00131 0.00338 0.00208 1.96213 A61 1.94718 -0.00685 0.00185 -0.00380 -0.00203 1.94515 A62 1.86142 -0.00869 0.00104 0.00432 0.00536 1.86679 A63 1.96367 0.00275 -0.00065 -0.00340 -0.00413 1.95954 A64 1.93218 0.00225 0.00266 -0.00195 0.00075 1.93293 A65 1.89344 0.00074 0.00073 -0.00026 0.00047 1.89391 A66 2.02265 -0.00896 -0.03428 0.00714 -0.02715 1.99550 A67 1.92606 0.00060 -0.00899 0.00483 -0.00416 1.92190 D1 0.67843 -0.00410 0.07097 -0.06146 0.00931 0.68773 D2 -1.05607 -0.01986 0.04888 -0.06446 -0.01541 -1.07148 D3 3.00864 0.00637 0.04277 -0.03536 0.00745 3.01608 D4 0.35247 0.01692 0.46051 -0.29619 0.16420 0.51666 D5 2.26432 0.00597 0.44923 -0.29514 0.15404 2.41837 D6 -1.82008 -0.01059 0.44928 -0.31075 0.13869 -1.68139 D7 -1.63878 0.03285 -0.12001 0.13286 0.01281 -1.62597 D8 2.80253 -0.03099 -0.14216 0.10139 -0.04085 2.76168 D9 0.50743 -0.00325 -0.10697 0.09810 -0.00875 0.49868 D10 -1.64826 -0.07512 -0.28653 0.01245 -0.27400 -1.92226 D11 0.49831 -0.01970 -0.30169 0.06988 -0.23195 0.26637 D12 2.56711 -0.04465 -0.29716 0.04271 -0.25440 2.31271 D13 1.02935 0.02387 0.00462 0.00039 0.00535 1.03470 D14 3.11439 0.02062 -0.00096 0.00047 -0.00007 3.11432 D15 -1.03895 0.01194 0.00569 -0.00618 -0.00017 -1.03912 D16 -1.11919 -0.00852 0.01798 -0.04244 -0.02465 -1.14384 D17 0.96585 -0.01176 0.01240 -0.04235 -0.03007 0.93578 D18 3.09569 -0.02045 0.01906 -0.04901 -0.03016 3.06553 D19 3.06685 0.00941 0.01555 -0.01442 0.00093 3.06778 D20 -1.13129 0.00616 0.00997 -0.01434 -0.00450 -1.13579 D21 0.99856 -0.00252 0.01662 -0.02099 -0.00459 0.99397 D22 2.26366 -0.01196 -0.05651 0.00736 -0.04905 2.21461 D23 0.11366 -0.00372 -0.05152 0.01234 -0.03896 0.07469 D24 -1.95732 0.00084 -0.05336 0.01894 -0.03442 -1.99173 D25 -1.80216 -0.02193 0.04147 -0.02133 0.02018 -1.78198 D26 2.48699 -0.01760 0.04311 -0.02897 0.01412 2.50111 D27 0.30598 -0.01674 0.03915 -0.02604 0.01311 0.31910 D28 0.31611 0.00652 0.03309 -0.00348 0.02969 0.34580 D29 -1.67793 0.01085 0.03473 -0.01111 0.02364 -1.65429 D30 2.42425 0.01171 0.03076 -0.00818 0.02263 2.44688 D31 2.37080 -0.00634 0.03275 -0.01484 0.01800 2.38880 D32 0.37676 -0.00201 0.03439 -0.02247 0.01194 0.38870 D33 -1.80424 -0.00116 0.03043 -0.01954 0.01093 -1.79331 D34 -2.69813 0.00025 0.06481 -0.01634 0.04842 -2.64972 D35 -0.50306 -0.00009 0.05068 -0.01713 0.03357 -0.46949 D36 1.57819 -0.00181 0.05605 -0.01896 0.03700 1.61519 D37 -1.68008 -0.00150 -0.17574 0.12277 -0.05279 -1.73287 D38 1.19461 -0.00052 -0.10032 0.07888 -0.02142 1.17319 D39 2.52291 0.00074 -0.16293 0.13034 -0.03254 2.49037 D40 -0.88559 0.00172 -0.08751 0.08646 -0.00117 -0.88676 D41 0.36316 -0.00017 -0.16235 0.11859 -0.04374 0.31942 D42 -3.04534 0.00081 -0.08693 0.07471 -0.01237 -3.05770 D43 0.68150 -0.00044 -0.02799 0.01284 -0.01513 0.66638 D44 -1.39708 -0.00078 -0.01953 0.01631 -0.00322 -1.40030 D45 2.74771 -0.00173 -0.01702 0.01500 -0.00201 2.74570 D46 2.82095 -0.00012 -0.05193 0.00535 -0.04656 2.77439 D47 0.74236 -0.00046 -0.04347 0.00882 -0.03465 0.70771 D48 -1.39602 -0.00141 -0.04096 0.00751 -0.03344 -1.42947 D49 -1.36266 0.00141 -0.04622 0.02001 -0.02626 -1.38891 D50 2.84194 0.00107 -0.03776 0.02348 -0.01435 2.82759 D51 0.70355 0.00013 -0.03524 0.02217 -0.01314 0.69041 D52 -0.19812 0.00176 0.05900 -0.03747 0.02101 -0.17710 D53 2.94723 0.00174 0.05462 -0.03666 0.01732 2.96456 D54 -3.12533 0.00072 -0.00055 -0.00214 -0.00255 -3.12788 D55 0.02002 0.00070 -0.00493 -0.00133 -0.00624 0.01378 D56 -2.91393 -0.00290 -0.06510 0.04410 -0.02163 -2.93556 D57 0.23018 -0.00149 -0.08317 0.04610 -0.03761 0.19258 D58 -0.00085 -0.00220 0.00065 0.00613 0.00680 0.00595 D59 -3.13992 -0.00079 -0.01742 0.00812 -0.00917 3.13409 D60 -3.09406 -0.00010 -0.01327 0.00941 -0.00393 -3.09800 D61 0.04287 -0.00008 -0.00784 0.00841 0.00064 0.04351 D62 3.08644 0.00045 0.01357 -0.00437 0.00924 3.09568 D63 -0.03278 0.00090 0.00769 -0.00354 0.00411 -0.02867 D64 -0.05121 0.00043 0.00897 -0.00352 0.00537 -0.04584 D65 3.11275 0.00089 0.00308 -0.00269 0.00024 3.11299 D66 -0.01881 0.00025 0.00377 -0.00599 -0.00223 -0.02104 D67 3.10008 -0.00061 -0.00719 0.00153 -0.00572 3.09436 D68 0.00628 -0.00063 -0.00129 -0.00081 -0.00212 0.00416 D69 3.04802 -0.00061 -0.00316 0.00222 -0.00094 3.04708 D70 -3.11338 0.00023 0.00944 -0.00813 0.00127 -3.11211 D71 -0.07165 0.00025 0.00757 -0.00511 0.00245 -0.06920 D72 0.03348 0.00253 0.06595 -0.02795 0.03817 0.07165 D73 2.36860 0.00119 0.02534 -0.01677 0.00840 2.37700 D74 -3.12915 0.00170 0.05568 -0.02095 0.03491 -3.09424 D75 -0.79403 0.00036 0.01507 -0.00976 0.00513 -0.78889 D76 -3.13163 -0.00092 -0.00603 -0.00128 -0.00733 -3.13896 D77 -0.01071 0.00080 0.00161 0.00561 0.00724 -0.00347 D78 0.10606 -0.00107 -0.00515 -0.00354 -0.00872 0.09734 D79 -3.05621 0.00065 0.00249 0.00336 0.00586 -3.05035 D80 0.02915 -0.00069 -0.00480 -0.00344 -0.00821 0.02094 D81 -3.13949 -0.00128 0.00223 -0.00436 -0.00206 -3.14154 D82 -3.13644 0.00129 0.00403 0.00474 0.00873 -3.12771 D83 -0.02189 0.00069 0.01106 0.00382 0.01489 -0.00701 D84 0.03189 -0.00214 -0.00721 0.00713 -0.00004 0.03185 D85 -3.08452 -0.00155 -0.01372 0.00799 -0.00572 -3.09024 D86 -0.01877 0.00269 0.00394 -0.00807 -0.00418 -0.02295 D87 3.12024 0.00124 0.02273 -0.01009 0.01223 3.13247 D88 -0.59359 -0.00691 -0.00231 -0.00797 -0.01037 -0.60396 D89 1.47113 -0.00423 -0.00526 -0.00141 -0.00670 1.46443 D90 -2.69038 -0.00561 -0.00166 -0.00299 -0.00469 -2.69507 D91 1.49558 -0.00408 -0.01807 -0.00272 -0.02081 1.47476 D92 -2.72288 -0.00141 -0.02102 0.00384 -0.01714 -2.74003 D93 -0.60122 -0.00278 -0.01742 0.00226 -0.01514 -0.61635 D94 -2.66770 -0.00269 -0.01660 -0.00302 -0.01970 -2.68740 D95 -0.60298 -0.00001 -0.01955 0.00354 -0.01603 -0.61901 D96 1.51869 -0.00138 -0.01595 0.00196 -0.01402 1.50467 D97 -1.15267 0.00432 0.02897 -0.01387 0.01519 -1.13748 D98 -3.10510 -0.00238 0.03396 -0.02038 0.01349 -3.09160 D99 1.03656 -0.00152 0.03248 -0.01782 0.01466 1.05122 Item Value Threshold Converged? Maximum Force 0.121351 0.000450 NO RMS Force 0.016493 0.000300 NO Maximum Displacement 1.314699 0.001800 NO RMS Displacement 0.220529 0.001200 NO Predicted change in Energy=-1.930592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.551471 -0.855022 0.763328 2 8 0 -0.245097 0.253046 1.910977 3 6 0 1.047470 0.498027 2.487405 4 6 0 1.130414 0.038131 3.945058 5 8 0 0.861428 -1.363345 4.062100 6 6 0 1.932198 -2.007869 4.780326 7 7 0 2.040032 -3.386203 4.356203 8 6 0 1.519324 -4.465540 5.040603 9 7 0 1.005192 -4.427067 6.292559 10 6 0 0.627357 -5.611336 6.719943 11 7 0 0.719027 -6.753628 5.972257 12 6 0 1.237085 -6.856335 4.622018 13 8 0 1.260534 -7.935638 4.066923 14 6 0 1.643737 -5.549219 4.177243 15 7 0 2.191221 -5.160567 2.970543 16 6 0 2.430215 -3.883633 3.112933 17 1 0 2.872775 -3.252869 2.352252 18 1 0 0.484429 -7.642550 6.400075 19 7 0 0.131554 -5.756781 8.002157 20 1 0 0.045643 -4.873282 8.491739 21 1 0 -0.694005 -6.335837 8.112914 22 6 0 3.152956 -1.130493 4.517100 23 6 0 2.539061 0.267481 4.556048 24 8 0 2.480718 0.657184 5.923195 25 1 0 2.051566 1.525491 5.977941 26 1 0 3.118823 0.993748 3.968387 27 1 0 3.599328 -1.334564 3.539950 28 1 0 3.918193 -1.254968 5.286971 29 1 0 1.681436 -2.038705 5.843733 30 1 0 0.372278 0.582045 4.525066 31 1 0 1.833311 0.043854 1.876038 32 1 0 1.186395 1.585567 2.474219 33 8 0 0.327205 -2.137298 1.137785 34 1 0 0.490610 -2.247392 2.092488 35 8 0 0.330554 -0.438914 -0.525390 36 1 0 -0.194922 0.116849 -1.124695 37 8 0 -2.009048 -0.939415 0.544567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.624431 0.000000 3 C 2.712894 1.436320 0.000000 4 C 3.708081 2.464895 1.530731 0.000000 5 O 3.624440 2.909372 2.445196 1.431847 0.000000 6 C 4.861475 4.252706 3.509949 2.350882 1.441461 7 N 5.102108 4.944196 4.423215 3.566863 2.359568 8 C 5.968174 5.930665 5.601648 4.651292 3.318721 9 N 6.764251 6.531840 6.223949 5.046229 3.792362 10 C 7.713198 7.634023 7.444138 6.314232 5.016408 11 N 7.971239 8.155796 8.052240 7.099772 5.720501 12 C 7.355554 7.751768 7.660233 6.928442 5.534218 13 O 8.020737 8.600556 8.582947 7.975762 6.584402 14 C 6.205581 6.509219 6.307160 5.615682 4.259907 15 N 5.561643 6.030383 5.793209 5.394576 4.168782 16 C 4.856293 5.070907 4.637048 4.214516 3.116707 17 H 4.472115 4.712461 4.173635 4.050128 3.246445 18 H 8.883498 9.111786 9.049586 8.089330 6.710937 19 N 8.768945 8.565182 8.388922 7.144142 5.946347 20 H 8.731053 8.346867 8.118291 6.780192 5.710242 21 H 9.169300 9.059742 9.021130 7.831155 6.599557 22 C 5.281048 4.500314 3.347359 2.404910 2.347839 23 C 5.019574 3.840331 2.560718 1.552481 2.391241 24 O 6.172938 4.867370 3.726149 2.473777 3.188779 25 H 6.295620 4.840865 3.774617 2.682047 3.665003 26 H 5.211661 4.012173 2.594138 2.206246 3.265043 27 H 5.016843 4.466951 3.313339 2.853759 2.787394 28 H 6.371906 5.568161 4.376255 3.353289 3.294825 29 H 5.674283 4.942694 4.254628 2.867375 2.074305 30 H 4.131482 2.706077 2.148256 1.098645 2.058676 31 H 2.780878 2.089201 1.094344 2.185164 2.775542 32 H 3.450188 2.035196 1.096456 2.135664 3.364974 33 O 1.598912 2.576645 3.047161 3.641211 3.071810 34 H 2.188902 2.612738 2.829024 3.010811 2.190529 35 O 1.616141 2.597319 3.235546 4.566427 4.709720 36 H 2.153205 3.039140 3.838763 5.240717 5.496334 37 O 1.476316 2.529933 3.896558 4.730239 4.559867 6 7 8 9 10 6 C 0.000000 7 N 1.446138 0.000000 8 C 2.505665 1.380039 0.000000 9 N 2.999785 2.429767 1.353959 0.000000 10 C 4.295311 3.540358 2.220053 1.314500 0.000000 11 N 5.041300 3.961847 2.596883 2.365876 1.368308 12 C 4.900598 3.571721 2.443516 2.957334 2.514573 13 O 6.008204 4.624787 3.613392 4.162778 3.583546 14 C 3.603897 2.206289 1.391125 2.478210 2.739016 15 N 3.644435 2.256386 2.284657 3.602843 4.087403 16 C 2.558653 1.394775 2.210033 3.526475 4.387000 17 H 2.886218 2.174180 3.244939 4.515820 5.448026 18 H 6.038978 4.971298 3.607294 3.259154 2.061207 19 N 5.260880 4.749201 3.516250 2.335403 1.382407 20 H 5.054134 4.826142 3.774696 2.440540 2.005586 21 H 6.060891 5.503469 4.223261 3.137573 2.052138 22 C 1.526214 2.520461 3.750380 4.316544 5.595456 23 C 2.365545 3.693018 4.865814 5.235171 6.549622 24 O 2.951191 4.358744 5.286355 5.306903 6.585142 25 H 3.732715 5.172515 6.087227 6.052010 7.315274 26 H 3.328218 4.527491 5.788944 6.265338 7.576649 27 H 2.184306 2.703128 4.047393 4.885691 6.102110 28 H 2.183512 2.989312 4.015351 4.422555 5.644550 29 H 1.093008 2.038894 2.561411 2.522504 3.826555 30 H 3.034166 4.307773 5.201885 5.349375 6.575752 31 H 3.557279 4.237835 5.517943 6.338815 7.543137 32 H 4.334412 5.384148 6.581266 7.124908 8.374611 33 O 3.982569 3.853797 4.698281 5.681056 6.581756 34 H 3.059415 2.970186 3.830119 4.759871 5.722601 35 O 5.759992 5.953048 6.971884 7.927480 8.907126 36 H 6.626337 6.877982 7.870694 8.780838 9.748159 37 O 5.883593 6.075392 6.715452 7.368092 8.180021 11 12 13 14 15 11 N 0.000000 12 C 1.449855 0.000000 13 O 2.306659 1.213909 0.000000 14 C 2.351120 1.439355 2.419507 0.000000 15 N 3.703443 2.552132 3.125580 1.380911 0.000000 16 C 4.397814 3.540883 4.324003 2.127317 1.306887 17 H 5.477078 4.562048 5.240968 3.180306 2.118043 18 H 1.014025 2.084734 2.476255 3.266040 4.564546 19 N 2.336519 3.722440 4.637680 4.118221 5.469446 20 H 3.215110 4.508522 5.516609 4.650341 5.930400 21 H 2.598773 4.023230 4.769656 4.644708 6.012468 22 C 6.297709 6.038778 7.077707 4.681707 4.422473 23 C 7.390139 7.242117 8.316553 5.897381 5.665556 24 O 7.617486 7.726102 8.875313 6.501409 6.530557 25 H 8.385672 8.529766 9.684559 7.311658 7.332619 26 H 8.354421 8.098887 9.121233 6.710433 6.303311 27 H 6.601402 6.102542 7.022951 4.689754 4.116465 28 H 6.398401 6.245463 7.292669 4.984499 4.858186 29 H 4.813860 4.989949 6.173170 3.886170 4.273303 30 H 7.485098 7.489111 8.576119 6.271362 6.221148 31 H 8.014138 7.450402 8.294597 6.050946 5.330294 32 H 9.055212 8.710988 9.653784 7.349463 6.838591 33 O 6.695980 5.936082 6.562903 4.755288 3.996712 34 H 5.950710 5.310188 6.070199 4.071605 3.485634 35 O 9.068956 8.276528 8.840537 7.067845 6.162600 36 H 9.919954 9.148806 9.690914 7.974681 7.093361 37 O 8.408763 7.884981 8.487891 6.912992 6.430065 16 17 18 19 20 16 C 0.000000 17 H 1.082755 0.000000 18 H 5.359183 6.431047 0.000000 19 N 5.718132 6.760569 2.499462 0.000000 20 H 5.966334 6.950663 3.498062 1.013727 0.000000 21 H 6.385441 7.443913 2.455610 1.014456 1.682158 22 C 3.173928 3.044594 7.285158 6.532766 6.281848 23 C 4.396155 4.166648 8.377980 7.345985 6.937885 24 O 5.340331 5.309789 8.549747 7.140000 6.566054 25 H 6.132720 6.054150 9.310590 7.798421 7.161508 26 H 4.999483 4.550406 9.350871 8.412177 8.020424 27 H 2.836709 2.370317 7.594314 7.175845 7.047795 28 H 3.721612 3.700957 7.336957 6.478981 6.193494 29 H 3.379599 3.883803 5.757206 4.570013 4.209820 30 H 5.115808 5.067561 8.436362 7.233866 6.752909 31 H 4.160692 3.489363 9.020377 8.606548 8.434541 32 H 5.645103 5.125351 10.053021 9.250992 8.901044 33 O 3.372469 3.033044 7.617363 7.762637 7.851466 34 H 2.735080 2.598687 6.903845 6.882508 6.931357 35 O 5.432501 4.760469 9.993905 10.051785 10.052533 36 H 6.391611 5.731922 10.830142 10.858432 10.836747 37 O 5.913711 5.696665 9.243183 9.132625 9.102451 21 22 23 24 25 21 H 0.000000 22 C 7.404364 0.000000 23 C 8.167487 1.527323 0.000000 24 O 7.985993 2.371664 1.422801 0.000000 25 H 8.596322 3.225114 1.960107 0.970116 0.000000 26 H 9.243246 2.194231 1.099515 2.083682 2.336685 27 H 8.022309 1.093488 2.173285 3.301242 4.064392 28 H 7.421156 1.092603 2.180391 2.475366 3.419457 29 H 5.408997 2.179489 2.777076 2.813002 3.585875 30 H 7.865539 3.265734 2.189716 2.530994 2.412664 31 H 9.272886 3.177383 2.780386 4.144248 4.366748 32 H 9.903505 3.926538 2.810883 3.799026 3.609460 33 O 8.205061 4.518661 4.728614 5.945325 6.310036 34 H 7.373210 3.770186 4.073066 5.203019 5.636309 35 O 10.509221 5.819875 5.585473 6.885411 7.008144 36 H 11.279170 6.677875 6.306203 7.558027 7.581453 37 O 9.387789 6.516427 6.183354 7.185873 7.217057 26 27 28 29 30 26 H 0.000000 27 H 2.415674 0.000000 28 H 2.726606 1.777665 0.000000 29 H 3.844318 3.079211 2.434606 0.000000 30 H 2.832473 3.880424 4.065541 3.212648 0.000000 31 H 2.633014 2.790601 4.203348 4.483606 3.072721 32 H 2.513377 3.935122 4.841790 4.973332 2.424008 33 O 5.060523 4.137821 5.557827 4.897919 4.344022 34 H 4.575095 3.548595 4.789358 3.941251 3.733250 35 O 5.479142 5.292831 6.879000 6.704472 5.152786 36 H 6.139165 6.185616 7.740094 7.531675 5.697186 37 O 6.461790 6.370427 7.597509 6.550517 4.881591 31 32 33 34 35 31 H 0.000000 32 H 1.775725 0.000000 33 O 2.751508 4.047713 0.000000 34 H 2.664490 3.914257 0.974822 0.000000 35 O 2.873708 3.718688 2.377115 3.185828 0.000000 36 H 3.622631 4.125210 3.236142 4.050908 0.971681 37 O 4.183701 4.506656 2.691637 3.217942 2.620887 36 37 36 H 0.000000 37 O 2.682011 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.338868 -1.705118 -0.576942 2 8 0 3.547173 -0.124457 -0.888222 3 6 0 3.270506 0.935688 0.040521 4 6 0 2.053131 1.766881 -0.372098 5 8 0 0.878267 0.953742 -0.465291 6 6 0 -0.176977 1.527006 0.331978 7 7 0 -1.065663 0.480158 0.785475 8 6 0 -2.275388 0.163924 0.201462 9 7 0 -2.903008 0.895728 -0.749201 10 6 0 -4.066895 0.388823 -1.090265 11 7 0 -4.576820 -0.765798 -0.561971 12 6 0 -3.945537 -1.603880 0.438619 13 8 0 -4.506887 -2.609383 0.822579 14 6 0 -2.675174 -1.028845 0.795349 15 7 0 -1.730348 -1.472918 1.699239 16 6 0 -0.801779 -0.553417 1.684076 17 1 0 0.096130 -0.577022 2.288693 18 1 0 -5.517235 -1.049454 -0.813776 19 7 0 -4.863265 1.045592 -2.009774 20 1 0 -4.416386 1.868320 -2.398439 21 1 0 -5.303941 0.477241 -2.725248 22 6 0 0.548744 2.307115 1.424721 23 6 0 1.730908 2.888419 0.651876 24 8 0 1.271233 4.080024 0.024866 25 1 0 1.993393 4.444688 -0.510514 26 1 0 2.591862 3.097980 1.302855 27 1 0 0.892179 1.654915 2.232436 28 1 0 -0.079314 3.093632 1.849829 29 1 0 -0.782601 2.184915 -0.296546 30 1 0 2.248179 2.201699 -1.362002 31 1 0 3.163171 0.539669 1.055034 32 1 0 4.145610 1.595968 0.019541 33 8 0 1.984154 -1.817521 0.264863 34 1 0 1.329746 -1.122492 0.067470 35 8 0 4.315266 -2.063200 0.660125 36 1 0 5.168916 -2.388317 0.328849 37 8 0 3.559764 -2.478531 -1.814903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3456649 0.1433490 0.1172920 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2239.4250959489 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.59D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999748 0.019559 0.002706 0.010659 Ang= 2.57 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999271 -0.008053 -0.001264 -0.037298 Ang= -4.38 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) = -1531.25435431 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 -0.002643940 0.004262758 -0.000096433 2 8 0.002846764 -0.001383122 0.006883401 3 6 -0.002232578 0.001371889 -0.003385274 4 6 -0.002470401 0.002688580 -0.001516112 5 8 -0.001100025 -0.005549600 -0.007189035 6 6 0.000796482 -0.005751169 0.000025392 7 7 -0.001174051 0.005339430 -0.000524799 8 6 0.001453943 -0.001455158 -0.000660204 9 7 0.000285166 -0.001697089 0.003379504 10 6 -0.003652275 0.002230573 0.000913793 11 7 0.002105096 -0.000002497 -0.003539880 12 6 -0.005284471 0.001714936 0.004584769 13 8 0.000881173 -0.002704181 -0.000165287 14 6 -0.000035691 0.000626288 -0.001842914 15 7 0.005699472 0.001182506 0.002223697 16 6 -0.003342188 -0.001479646 -0.003215352 17 1 -0.001154257 0.000266268 0.000760831 18 1 0.000339949 -0.000496201 -0.001056268 19 7 0.000277581 0.001042299 0.001939286 20 1 -0.000110284 0.000474191 -0.002164937 21 1 0.001842950 -0.001179704 -0.001062677 22 6 0.001338883 0.000654067 0.004232225 23 6 0.001106731 0.002236058 -0.000475939 24 8 -0.000187115 -0.000563197 -0.000636205 25 1 -0.000250509 -0.000151097 0.000090992 26 1 0.000392157 0.000151992 0.000077977 27 1 -0.001016227 -0.000680402 -0.000863901 28 1 0.000570379 0.000911927 -0.000759711 29 1 0.000429648 0.000509113 0.000246876 30 1 0.000199729 -0.000433532 -0.000074988 31 1 0.001403788 -0.001213541 0.000194442 32 1 0.001117313 -0.000270555 -0.001203659 33 8 0.002552176 -0.003876381 0.004965053 34 1 -0.005106400 0.000863017 0.004111383 35 8 -0.000623831 0.005837675 -0.003878898 36 1 -0.000505138 -0.000954167 -0.000345118 37 8 0.005250004 -0.002522329 0.000027972 ------------------------------------------------------------------- Cartesian Forces: Max 0.007189035 RMS 0.002471490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014743299 RMS 0.002932894 Search for a local minimum. Step number 19 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 17 DE= 1.94D-03 DEPred=-1.93D-02 R=-1.00D-01 Trust test=-1.00D-01 RLast= 1.25D+00 DXMaxT set to 5.07D-01 ITU= -1 -1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69396. Iteration 1 RMS(Cart)= 0.12595068 RMS(Int)= 0.02499049 Iteration 2 RMS(Cart)= 0.02659589 RMS(Int)= 0.00238139 Iteration 3 RMS(Cart)= 0.00237410 RMS(Int)= 0.00005939 Iteration 4 RMS(Cart)= 0.00001433 RMS(Int)= 0.00005872 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06973 -0.00564 -0.01583 0.00000 -0.01583 3.05390 R2 3.02151 0.00314 0.02006 0.00000 0.02006 3.04156 R3 3.05406 0.00401 0.00134 0.00000 0.00134 3.05540 R4 2.78983 -0.00504 -0.00338 0.00000 -0.00338 2.78645 R5 2.71425 -0.00666 0.00001 0.00000 0.00001 2.71426 R6 2.89266 -0.00640 -0.00892 0.00000 -0.00892 2.88375 R7 2.06801 0.00140 -0.00018 0.00000 -0.00018 2.06783 R8 2.07200 -0.00011 -0.00041 0.00000 -0.00041 2.07159 R9 2.70580 0.00501 -0.00173 0.00000 -0.00172 2.70408 R10 2.93376 0.00009 -0.00136 0.00000 -0.00136 2.93241 R11 2.07614 -0.00039 0.00034 0.00000 0.00034 2.07648 R12 2.72397 0.00191 -0.00778 0.00000 -0.00777 2.71619 R13 2.73280 -0.00369 -0.00045 0.00000 -0.00045 2.73236 R14 2.88413 0.00177 0.00862 0.00000 0.00861 2.89274 R15 2.06549 0.00013 0.00101 0.00000 0.00101 2.06649 R16 2.60790 0.00091 -0.00256 0.00000 -0.00259 2.60531 R17 2.63574 0.00058 -0.00324 0.00000 -0.00328 2.63247 R18 2.55861 0.00210 0.00272 0.00000 0.00272 2.56133 R19 2.62884 -0.00003 0.00270 0.00000 0.00271 2.63155 R20 2.48404 -0.00194 -0.00092 0.00000 -0.00092 2.48313 R21 2.58573 0.00112 -0.00256 0.00000 -0.00256 2.58317 R22 2.61237 -0.00195 0.00397 0.00000 0.00397 2.61634 R23 2.73983 -0.00394 -0.00034 0.00000 -0.00033 2.73950 R24 1.91623 -0.00009 0.00008 0.00000 0.00008 1.91631 R25 2.29396 0.00250 0.00187 0.00000 0.00187 2.29582 R26 2.71999 0.00181 -0.00103 0.00000 -0.00103 2.71896 R27 2.60954 0.00065 0.00201 0.00000 0.00205 2.61159 R28 2.46966 -0.00136 -0.00038 0.00000 -0.00037 2.46929 R29 2.04611 -0.00085 -0.00212 0.00000 -0.00212 2.04399 R30 1.91567 -0.00062 0.00051 0.00000 0.00051 1.91618 R31 1.91704 -0.00094 0.00019 0.00000 0.00019 1.91724 R32 2.88622 0.00014 0.00011 0.00000 0.00011 2.88633 R33 2.06639 0.00048 0.00068 0.00000 0.00068 2.06707 R34 2.06472 -0.00024 -0.00024 0.00000 -0.00024 2.06448 R35 2.68870 -0.00070 -0.00247 0.00000 -0.00247 2.68624 R36 2.07778 0.00027 0.00102 0.00000 0.00102 2.07880 R37 1.83325 -0.00002 -0.00007 0.00000 -0.00007 1.83319 R38 1.84215 0.00307 -0.00159 0.00000 -0.00159 1.84056 R39 1.83621 -0.00006 -0.00023 0.00000 -0.00023 1.83598 A1 1.85245 -0.01248 -0.01507 0.00000 -0.01506 1.83739 A2 1.85959 -0.00152 -0.00644 0.00000 -0.00644 1.85315 A3 1.90699 0.00743 0.02080 0.00000 0.02088 1.92787 A4 1.66424 0.01474 0.01351 0.00000 0.01350 1.67774 A5 2.13108 -0.00490 -0.02612 0.00000 -0.02612 2.10496 A6 2.02127 -0.00371 0.01103 0.00000 0.01103 2.03230 A7 2.17682 -0.01458 -0.03331 0.00000 -0.03331 2.14352 A8 1.96025 -0.01168 -0.04633 0.00000 -0.04621 1.91404 A9 1.92968 0.00613 0.00498 0.00000 0.00541 1.93510 A10 1.85289 0.00214 0.01819 0.00000 0.01798 1.87088 A11 1.94807 -0.00214 -0.01327 0.00000 -0.01303 1.93504 A12 1.87820 0.00760 0.03338 0.00000 0.03324 1.91144 A13 1.89014 -0.00145 0.00590 0.00000 0.00592 1.89605 A14 1.94092 -0.00531 -0.01907 0.00000 -0.01908 1.92184 A15 1.96010 0.00248 0.00837 0.00000 0.00834 1.96844 A16 1.89293 0.00080 0.00151 0.00000 0.00153 1.89446 A17 1.85759 0.00164 0.00405 0.00000 0.00408 1.86167 A18 1.88787 0.00175 0.00428 0.00000 0.00428 1.89215 A19 1.92327 -0.00141 0.00066 0.00000 0.00068 1.92395 A20 1.91647 -0.00230 0.00324 0.00000 0.00335 1.91982 A21 1.91286 0.00028 -0.00412 0.00000 -0.00415 1.90871 A22 1.82470 0.00043 0.00475 0.00000 0.00480 1.82950 A23 1.90388 -0.00010 0.00955 0.00000 0.00953 1.91342 A24 2.02383 -0.00063 -0.00493 0.00000 -0.00494 2.01889 A25 1.84996 0.00053 -0.00106 0.00000 -0.00104 1.84892 A26 1.94714 -0.00050 -0.00330 0.00000 -0.00330 1.94384 A27 2.17956 -0.00040 0.00915 0.00000 0.00937 2.18894 A28 2.24234 0.00090 -0.00240 0.00000 -0.00214 2.24020 A29 1.84282 -0.00042 0.00112 0.00000 0.00121 1.84403 A30 2.18906 -0.00022 -0.00064 0.00000 -0.00061 2.18844 A31 1.84183 0.00005 0.00045 0.00000 0.00040 1.84223 A32 2.25230 0.00017 0.00019 0.00000 0.00021 2.25251 A33 1.96512 -0.00014 0.00039 0.00000 0.00038 1.96550 A34 2.15939 -0.00033 -0.00102 0.00000 -0.00102 2.15838 A35 2.09375 -0.00074 -0.00299 0.00000 -0.00299 2.09077 A36 2.02976 0.00106 0.00375 0.00000 0.00376 2.03352 A37 2.20429 0.00112 0.00184 0.00000 0.00184 2.20613 A38 2.07806 0.00059 0.00762 0.00000 0.00762 2.08568 A39 1.99707 -0.00171 -0.00964 0.00000 -0.00964 1.98743 A40 2.08949 -0.00105 -0.00522 0.00000 -0.00522 2.08427 A41 1.90117 0.00056 0.00116 0.00000 0.00116 1.90233 A42 2.29250 0.00049 0.00405 0.00000 0.00405 2.29656 A43 2.08332 -0.00137 -0.00233 0.00000 -0.00234 2.08098 A44 1.93750 -0.00031 -0.00220 0.00000 -0.00219 1.93531 A45 2.26221 0.00167 0.00458 0.00000 0.00458 2.26679 A46 1.82584 0.00043 -0.00004 0.00000 -0.00003 1.82581 A47 1.97624 0.00031 0.00088 0.00000 0.00083 1.97707 A48 2.13272 -0.00091 -0.00759 0.00000 -0.00756 2.12516 A49 2.17415 0.00063 0.00654 0.00000 0.00657 2.18072 A50 1.96779 -0.00231 -0.01187 0.00000 -0.01181 1.95598 A51 2.04114 -0.00102 -0.00809 0.00000 -0.00804 2.03310 A52 1.95604 0.00198 -0.00286 0.00000 -0.00278 1.95325 A53 1.77245 0.00151 0.00320 0.00000 0.00324 1.77569 A54 1.95341 -0.00183 -0.01098 0.00000 -0.01099 1.94241 A55 1.95324 0.00101 0.00715 0.00000 0.00713 1.96037 A56 1.93658 -0.00021 0.00174 0.00000 0.00173 1.93831 A57 1.94746 -0.00088 -0.00183 0.00000 -0.00183 1.94563 A58 1.89916 0.00040 0.00071 0.00000 0.00071 1.89987 A59 1.79204 -0.00036 -0.00324 0.00000 -0.00320 1.78884 A60 1.96213 -0.00058 -0.00289 0.00000 -0.00288 1.95924 A61 1.94515 0.00061 0.00345 0.00000 0.00344 1.94859 A62 1.86679 0.00026 -0.00258 0.00000 -0.00257 1.86421 A63 1.95954 -0.00014 0.00215 0.00000 0.00214 1.96167 A64 1.93293 0.00015 0.00243 0.00000 0.00243 1.93536 A65 1.89391 0.00012 0.00048 0.00000 0.00048 1.89439 A66 1.99550 -0.00769 -0.01913 0.00000 -0.01913 1.97637 A67 1.92190 -0.00044 -0.00707 0.00000 -0.00707 1.91483 D1 0.68773 0.01113 0.07213 0.00000 0.07208 0.75981 D2 -1.07148 -0.00010 0.06482 0.00000 0.06481 -1.00667 D3 3.01608 0.00083 0.04220 0.00000 0.04226 3.05834 D4 0.51666 0.00013 0.39601 0.00000 0.39594 0.91260 D5 2.41837 0.00102 0.39057 0.00000 0.39055 2.80892 D6 -1.68139 0.00574 0.40128 0.00000 0.40137 -1.28002 D7 -1.62597 -0.00546 -0.14178 0.00000 -0.14177 -1.76774 D8 2.76168 0.00301 -0.12907 0.00000 -0.12910 2.63258 D9 0.49868 0.00055 -0.11238 0.00000 -0.11237 0.38631 D10 -1.92226 0.00976 -0.12715 0.00000 -0.12710 -2.04937 D11 0.26637 0.00288 -0.17312 0.00000 -0.17312 0.09325 D12 2.31271 0.00556 -0.15253 0.00000 -0.15258 2.16013 D13 1.03470 -0.00019 0.00140 0.00000 0.00121 1.03591 D14 3.11432 -0.00008 -0.00101 0.00000 -0.00116 3.11316 D15 -1.03912 0.00031 0.00642 0.00000 0.00626 -1.03286 D16 -1.14384 0.00231 0.03701 0.00000 0.03710 -1.10674 D17 0.93578 0.00243 0.03460 0.00000 0.03473 0.97051 D18 3.06553 0.00282 0.04203 0.00000 0.04215 3.10768 D19 3.06778 0.00057 0.01657 0.00000 0.01660 3.08438 D20 -1.13579 0.00068 0.01416 0.00000 0.01424 -1.12155 D21 0.99397 0.00108 0.02160 0.00000 0.02165 1.01562 D22 2.21461 0.00211 -0.02854 0.00000 -0.02852 2.18608 D23 0.07469 0.00117 -0.03002 0.00000 -0.02998 0.04471 D24 -1.99173 0.00105 -0.03521 0.00000 -0.03519 -2.02692 D25 -1.78198 0.00214 0.03192 0.00000 0.03193 -1.75005 D26 2.50111 0.00229 0.03794 0.00000 0.03794 2.53905 D27 0.31910 0.00207 0.03425 0.00000 0.03426 0.35335 D28 0.34580 -0.00184 0.01603 0.00000 0.01604 0.36185 D29 -1.65429 -0.00169 0.02205 0.00000 0.02205 -1.63224 D30 2.44688 -0.00192 0.01837 0.00000 0.01837 2.46525 D31 2.38880 0.00043 0.02378 0.00000 0.02379 2.41259 D32 0.38870 0.00057 0.02980 0.00000 0.02980 0.41851 D33 -1.79331 0.00035 0.02611 0.00000 0.02612 -1.76719 D34 -2.64972 0.00050 0.03817 0.00000 0.03817 -2.61154 D35 -0.46949 0.00017 0.03283 0.00000 0.03283 -0.43666 D36 1.61519 -0.00023 0.03640 0.00000 0.03639 1.65158 D37 -1.73287 -0.00027 -0.15798 0.00000 -0.15795 -1.89082 D38 1.17319 0.00014 -0.09623 0.00000 -0.09623 1.07696 D39 2.49037 -0.00061 -0.15784 0.00000 -0.15784 2.33252 D40 -0.88676 -0.00020 -0.09610 0.00000 -0.09612 -0.98288 D41 0.31942 0.00005 -0.14943 0.00000 -0.14942 0.17001 D42 -3.05770 0.00046 -0.08768 0.00000 -0.08770 3.13778 D43 0.66638 -0.00030 -0.02050 0.00000 -0.02049 0.64589 D44 -1.40030 -0.00009 -0.01940 0.00000 -0.01940 -1.41970 D45 2.74570 -0.00001 -0.01745 0.00000 -0.01745 2.72826 D46 2.77439 -0.00001 -0.02520 0.00000 -0.02519 2.74920 D47 0.70771 0.00020 -0.02409 0.00000 -0.02409 0.68362 D48 -1.42947 0.00028 -0.02215 0.00000 -0.02214 -1.45161 D49 -1.38891 -0.00018 -0.03296 0.00000 -0.03296 -1.42187 D50 2.82759 0.00003 -0.03185 0.00000 -0.03187 2.79573 D51 0.69041 0.00011 -0.02991 0.00000 -0.02992 0.66050 D52 -0.17710 0.00118 0.05076 0.00000 0.05068 -0.12642 D53 2.96456 0.00114 0.04847 0.00000 0.04838 3.01293 D54 -3.12788 0.00069 0.00116 0.00000 0.00118 -3.12670 D55 0.01378 0.00064 -0.00113 0.00000 -0.00113 0.01266 D56 -2.93556 -0.00221 -0.05708 0.00000 -0.05717 -2.99274 D57 0.19258 -0.00057 -0.06600 0.00000 -0.06608 0.12649 D58 0.00595 -0.00190 -0.00400 0.00000 -0.00399 0.00196 D59 3.13409 -0.00026 -0.01292 0.00000 -0.01290 3.12119 D60 -3.09800 -0.00022 -0.01197 0.00000 -0.01198 -3.10998 D61 0.04351 -0.00016 -0.00913 0.00000 -0.00912 0.03439 D62 3.09568 0.00030 0.00861 0.00000 0.00862 3.10430 D63 -0.02867 0.00070 0.00566 0.00000 0.00565 -0.02302 D64 -0.04584 0.00025 0.00620 0.00000 0.00619 -0.03964 D65 3.11299 0.00065 0.00325 0.00000 0.00323 3.11622 D66 -0.02104 0.00029 0.00572 0.00000 0.00572 -0.01532 D67 3.09436 -0.00049 -0.00400 0.00000 -0.00401 3.09035 D68 0.00416 -0.00049 0.00004 0.00000 0.00004 0.00420 D69 3.04708 -0.00050 -0.00285 0.00000 -0.00284 3.04424 D70 -3.11211 0.00029 0.00958 0.00000 0.00957 -3.10255 D71 -0.06920 0.00028 0.00668 0.00000 0.00668 -0.06251 D72 0.07165 0.00182 0.04655 0.00000 0.04657 0.11822 D73 2.37700 0.00132 0.02223 0.00000 0.02221 2.39921 D74 -3.09424 0.00108 0.03743 0.00000 0.03746 -3.05678 D75 -0.78889 0.00058 0.01312 0.00000 0.01309 -0.77580 D76 -3.13896 -0.00052 -0.00159 0.00000 -0.00158 -3.14054 D77 -0.00347 0.00048 -0.00324 0.00000 -0.00324 -0.00671 D78 0.09734 -0.00061 0.00034 0.00000 0.00035 0.09769 D79 -3.05035 0.00038 -0.00131 0.00000 -0.00131 -3.05166 D80 0.02094 -0.00034 0.00039 0.00000 0.00039 0.02133 D81 -3.14154 -0.00086 0.00389 0.00000 0.00390 -3.13764 D82 -3.12771 0.00080 -0.00159 0.00000 -0.00159 -3.12930 D83 -0.00701 0.00028 0.00192 0.00000 0.00192 -0.00508 D84 0.03185 -0.00180 -0.00796 0.00000 -0.00795 0.02389 D85 -3.09024 -0.00130 -0.01122 0.00000 -0.01122 -3.10146 D86 -0.02295 0.00226 0.00726 0.00000 0.00725 -0.01570 D87 3.13247 0.00059 0.01668 0.00000 0.01662 -3.13409 D88 -0.60396 0.00150 0.00464 0.00000 0.00463 -0.59933 D89 1.46443 0.00079 -0.00118 0.00000 -0.00118 1.46325 D90 -2.69507 0.00106 0.00142 0.00000 0.00142 -2.69366 D91 1.47476 0.00012 -0.00557 0.00000 -0.00557 1.46919 D92 -2.74003 -0.00059 -0.01138 0.00000 -0.01138 -2.75141 D93 -0.61635 -0.00032 -0.00878 0.00000 -0.00878 -0.62513 D94 -2.68740 -0.00013 -0.00471 0.00000 -0.00472 -2.69213 D95 -0.61901 -0.00085 -0.01053 0.00000 -0.01053 -0.62954 D96 1.50467 -0.00058 -0.00793 0.00000 -0.00794 1.49673 D97 -1.13748 -0.00018 0.02154 0.00000 0.02156 -1.11592 D98 -3.09160 0.00039 0.02824 0.00000 0.02822 -3.06338 D99 1.05122 0.00031 0.02579 0.00000 0.02579 1.07701 Item Value Threshold Converged? Maximum Force 0.014743 0.000450 NO RMS Force 0.002933 0.000300 NO Maximum Displacement 0.632569 0.001800 NO RMS Displacement 0.130818 0.001200 NO Predicted change in Energy=-8.600055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.441720 -0.774229 0.683937 2 8 0 -0.177389 0.266628 1.891568 3 6 0 1.125320 0.493766 2.452276 4 6 0 1.130636 0.082895 3.921925 5 8 0 0.789497 -1.301128 4.047169 6 6 0 1.809733 -1.993996 4.785425 7 7 0 1.881001 -3.365458 4.333052 8 6 0 1.458968 -4.465740 5.048591 9 7 0 1.040619 -4.450460 6.337722 10 6 0 0.731225 -5.647478 6.782759 11 7 0 0.805156 -6.781085 6.022475 12 6 0 1.228453 -6.862588 4.638370 13 8 0 1.244935 -7.942457 4.081965 14 6 0 1.558049 -5.542349 4.170916 15 7 0 2.000939 -5.126819 2.929509 16 6 0 2.193464 -3.841155 3.061580 17 1 0 2.538034 -3.182356 2.275972 18 1 0 0.633186 -7.683068 6.452815 19 7 0 0.343749 -5.812090 8.101710 20 1 0 0.235092 -4.924848 8.580447 21 1 0 -0.442620 -6.431083 8.268434 22 6 0 3.077054 -1.160712 4.578560 23 6 0 2.519480 0.261205 4.590719 24 8 0 2.414637 0.650063 5.953968 25 1 0 1.995790 1.524143 5.994073 26 1 0 3.152656 0.964493 4.029834 27 1 0 3.550381 -1.389066 3.619229 28 1 0 3.807286 -1.310838 5.377139 29 1 0 1.531306 -2.040412 5.841907 30 1 0 0.373870 0.676354 4.453455 31 1 0 1.891251 -0.051385 1.892328 32 1 0 1.330136 1.567668 2.371477 33 8 0 0.415383 -2.084207 1.057972 34 1 0 0.236230 -2.417308 1.955517 35 8 0 0.501090 -0.294434 -0.538807 36 1 0 -0.030578 0.189860 -1.192038 37 8 0 -1.884771 -0.877378 0.399005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.616053 0.000000 3 C 2.681501 1.436327 0.000000 4 C 3.700207 2.422197 1.526012 0.000000 5 O 3.620062 2.835373 2.424480 1.430937 0.000000 6 C 4.835191 4.175342 3.478644 2.349528 1.437348 7 N 5.042374 4.836306 4.359126 3.552916 2.352566 8 C 6.024125 5.919440 5.607929 4.697580 3.386120 9 N 6.904875 6.595662 6.288819 5.137654 3.902306 10 C 7.894301 7.728259 7.524844 6.417248 5.135914 11 N 8.132467 8.228005 8.110012 7.185574 5.825119 12 C 7.449505 7.768335 7.674997 6.983022 5.609994 13 O 8.110172 8.614518 8.593023 8.027762 6.657018 14 C 6.236431 6.476990 6.290919 5.646951 4.312070 15 N 5.473044 5.908613 5.708365 5.374332 4.165653 16 C 4.690780 4.885054 4.505965 4.155475 3.065004 17 H 4.148805 4.406447 3.942171 3.918137 3.119862 18 H 9.064625 9.201069 9.116311 8.183095 6.822076 19 N 9.001131 8.705646 8.502398 7.269157 6.081675 20 H 8.946541 8.477185 8.228509 6.897921 5.830036 21 H 9.461744 9.251709 9.178218 7.987440 6.756748 22 C 5.263006 4.455180 3.326807 2.401306 2.352661 23 C 5.010366 3.815566 2.563338 1.551762 2.393569 24 O 6.161218 4.834120 3.734785 2.469724 3.175549 25 H 6.278655 4.809844 3.789950 2.668236 3.636996 26 H 5.209388 4.018507 2.611583 2.208489 3.273814 27 H 4.993078 4.429718 3.284472 2.848414 2.795236 28 H 6.353593 5.524060 4.359399 3.350313 3.297873 29 H 5.665749 4.883365 4.251645 2.890553 2.077958 30 H 4.120516 2.652363 2.145399 1.098823 2.061128 31 H 2.724971 2.092941 1.094249 2.171597 2.723795 32 H 3.386997 2.048328 1.096241 2.155978 3.366040 33 O 1.609525 2.563726 3.015632 3.661987 3.112631 34 H 2.185461 2.716373 3.084088 3.304200 2.434537 35 O 1.616847 2.584927 3.155550 4.520712 4.704018 36 H 2.148903 3.088053 3.835294 5.245234 5.508616 37 O 1.474525 2.540010 3.893149 4.735586 4.543167 6 7 8 9 10 6 C 0.000000 7 N 1.445900 0.000000 8 C 2.510341 1.378670 0.000000 9 N 3.005891 2.429439 1.355399 0.000000 10 C 4.301216 3.539868 2.221138 1.314014 0.000000 11 N 5.045364 3.959559 2.595524 2.363607 1.366954 12 C 4.905375 3.570568 2.442601 2.956592 2.514385 13 O 6.016481 4.627802 3.614933 4.162238 3.581217 14 C 3.609956 2.206682 1.392558 2.480928 2.741608 15 N 3.646308 2.255374 2.285010 3.604940 4.090330 16 C 2.555560 1.393041 2.208576 3.526105 4.387268 17 H 2.870536 2.167210 3.240197 4.510893 5.445413 18 H 6.044005 4.969124 3.606239 3.260215 2.064486 19 N 5.265425 4.748888 3.518225 2.334805 1.384510 20 H 5.046938 4.814673 3.765987 2.429760 2.000006 21 H 6.073895 5.503137 4.224453 3.138553 2.049190 22 C 1.530770 2.520262 3.709763 4.250196 5.521999 23 C 2.372253 3.691440 4.866040 5.238210 6.550987 24 O 2.953379 4.363089 5.282466 5.296275 6.571133 25 H 3.724614 5.165304 6.087759 6.060226 7.324842 26 H 3.335718 4.522999 5.778743 6.253700 7.560429 27 H 2.180781 2.683746 3.985349 4.802212 6.007464 28 H 2.192498 3.003690 3.946638 4.293530 5.499488 29 H 1.093541 2.038303 2.552803 2.508972 3.812645 30 H 3.050029 4.315343 5.288927 5.502658 6.748645 31 H 3.485741 4.115862 5.443840 6.311654 7.521850 32 H 4.329273 5.337317 6.601935 7.213376 8.477997 33 O 3.980736 3.809959 4.762963 5.819436 6.750544 34 H 3.265499 3.042521 3.906184 4.897395 5.829347 35 O 5.740078 5.922022 7.038206 8.052968 9.072671 36 H 6.624653 6.842589 7.927093 8.909395 9.912227 37 O 5.842677 5.987345 6.758371 7.522844 8.387467 11 12 13 14 15 11 N 0.000000 12 C 1.449679 0.000000 13 O 2.303860 1.214898 0.000000 14 C 2.351507 1.438810 2.422079 0.000000 15 N 3.705798 2.555354 3.134887 1.381995 0.000000 16 C 4.397442 3.542114 4.331463 2.128014 1.306691 17 H 5.476314 4.565089 5.252835 3.181314 2.120500 18 H 1.014070 2.078398 2.462204 3.262684 4.562767 19 N 2.339886 3.725717 4.637775 4.122914 5.474262 20 H 3.211512 4.503507 5.510181 4.644942 5.923860 21 H 2.593025 4.019459 4.760108 4.645662 6.014667 22 C 6.231774 5.994355 7.042395 4.655351 4.428024 23 C 7.388010 7.239989 8.317654 5.897612 5.662094 24 O 7.603755 7.718663 8.871528 6.500692 6.533825 25 H 8.390187 8.530181 9.686922 7.311008 7.323037 26 H 8.335188 8.083073 9.109109 6.700871 6.296130 27 H 6.510432 6.032365 6.962480 4.639343 4.104544 28 H 6.273185 6.165881 7.226444 4.941632 4.880112 29 H 4.799363 4.979318 6.165513 3.880270 4.269488 30 H 7.632904 7.589476 8.670678 6.336748 6.216638 31 H 7.970357 7.373773 8.214697 5.954299 5.181487 32 H 9.127271 8.730312 9.663100 7.337729 6.751113 33 O 6.845355 6.026048 6.644680 4.791123 3.908212 34 H 5.992194 5.286088 6.005542 4.052294 3.377026 35 O 9.231442 8.394811 8.966442 7.130166 6.134387 36 H 10.066863 9.236657 9.776329 8.008947 7.027181 37 O 8.585621 7.967880 8.560058 6.916812 6.289669 16 17 18 19 20 16 C 0.000000 17 H 1.081631 0.000000 18 H 5.356793 6.428909 0.000000 19 N 5.719173 6.757930 2.510616 0.000000 20 H 5.955460 6.934424 3.506149 1.013999 0.000000 21 H 6.384983 7.439633 2.453834 1.014557 1.680890 22 C 3.204174 3.111189 7.212936 6.443513 6.185513 23 C 4.390206 4.149278 8.374783 7.344779 6.930477 24 O 5.346575 5.313221 8.536011 7.117640 6.536700 25 H 6.117599 6.022411 9.318792 7.809718 7.167906 26 H 4.995179 4.544243 9.327319 8.390006 7.994035 27 H 2.857435 2.458673 7.493576 7.066701 6.935890 28 H 3.790612 3.838074 7.199813 6.299258 6.006898 29 H 3.378069 3.877297 5.746251 4.554400 4.183270 30 H 5.065188 4.930992 8.599106 7.443828 6.958791 31 H 3.977542 3.220014 8.979051 8.610279 8.439457 32 H 5.520592 4.902128 10.135047 9.395177 9.050038 33 O 3.203573 2.682368 7.778111 7.969723 8.042971 34 H 2.661105 2.446690 6.936245 7.022236 7.083605 35 O 5.329741 4.517987 10.173108 10.253186 10.230947 36 H 6.268070 5.476924 10.993969 11.069655 11.033235 37 O 5.701340 5.328896 9.450192 9.415378 9.370796 21 22 23 24 25 21 H 0.000000 22 C 7.333491 0.000000 23 C 8.190626 1.527379 0.000000 24 O 7.978929 2.368428 1.421496 0.000000 25 H 8.625787 3.221996 1.959251 0.970081 0.000000 26 H 9.251286 2.196204 1.100053 2.084666 2.347292 27 H 7.936063 1.093846 2.174844 3.301359 4.067361 28 H 7.255219 1.092476 2.179041 2.473325 3.420416 29 H 5.390957 2.181571 2.799893 2.833987 3.597909 30 H 8.107798 3.270729 2.189711 2.533172 2.392253 31 H 9.316772 3.138882 2.788135 4.154862 4.395171 32 H 10.094394 3.920076 2.836620 3.853879 3.683502 33 O 8.462995 4.509088 4.733760 5.953489 6.315297 34 H 7.511602 4.065669 4.396811 5.490158 5.911093 35 O 10.775739 5.794262 5.540276 6.834461 6.944053 36 H 11.554532 6.691877 6.320455 7.566787 7.584633 37 O 9.739166 6.493741 6.185811 7.188574 7.220169 26 27 28 29 30 26 H 0.000000 27 H 2.421987 0.000000 28 H 2.724133 1.778304 0.000000 29 H 3.865467 3.072655 2.434825 0.000000 30 H 2.825621 3.879706 4.073140 3.263169 0.000000 31 H 2.681806 2.743044 4.171488 4.436774 3.064543 32 H 2.536838 3.902390 4.843146 5.010249 2.458357 33 O 5.061541 4.107489 5.546017 4.912560 4.376269 34 H 4.923912 3.848222 5.067959 4.113794 3.978616 35 O 5.430302 5.271210 6.852913 6.695020 5.087367 36 H 6.164493 6.201980 7.754700 7.542544 5.680832 37 O 6.476966 6.338181 7.574247 6.530499 4.894294 31 32 33 34 35 31 H 0.000000 32 H 1.779260 0.000000 33 O 2.647018 3.987262 0.000000 34 H 2.888023 4.153274 0.973981 0.000000 35 O 2.811056 3.553096 2.400070 3.286091 0.000000 36 H 3.642106 4.055679 3.229985 4.095804 0.971557 37 O 4.143745 4.494945 2.679811 3.048403 2.629002 36 37 36 H 0.000000 37 O 2.666167 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.431134 -1.624601 -0.566748 2 8 0 3.534339 -0.040965 -0.871826 3 6 0 3.250955 0.962171 0.116327 4 6 0 2.060776 1.804588 -0.333697 5 8 0 0.910527 0.973254 -0.516427 6 6 0 -0.186675 1.473338 0.265899 7 7 0 -1.032944 0.370800 0.664479 8 6 0 -2.291450 0.108862 0.166200 9 7 0 -2.988343 0.916453 -0.670008 10 6 0 -4.178487 0.439570 -0.957710 11 7 0 -4.653720 -0.750089 -0.480815 12 6 0 -3.955100 -1.664072 0.401304 13 8 0 -4.500191 -2.693161 0.747464 14 6 0 -2.654882 -1.125035 0.699713 15 7 0 -1.641966 -1.639014 1.486947 16 6 0 -0.705475 -0.728289 1.455257 17 1 0 0.247105 -0.801235 1.962403 18 1 0 -5.612548 -1.018109 -0.673561 19 7 0 -5.040787 1.175592 -1.752429 20 1 0 -4.595448 2.003389 -2.132716 21 1 0 -5.552657 0.661380 -2.461585 22 6 0 0.469964 2.252130 1.408512 23 6 0 1.665788 2.889145 0.703457 24 8 0 1.192774 4.078504 0.085126 25 1 0 1.916874 4.467189 -0.430297 26 1 0 2.492142 3.108833 1.395550 27 1 0 0.796836 1.582446 2.209248 28 1 0 -0.195151 3.009000 1.830737 29 1 0 -0.812047 2.123730 -0.351947 30 1 0 2.307755 2.271987 -1.297000 31 1 0 3.058472 0.505169 1.091765 32 1 0 4.140247 1.598118 0.196785 33 8 0 2.067788 -1.807460 0.268968 34 1 0 1.294190 -1.405020 -0.164883 35 8 0 4.431755 -1.911169 0.670520 36 1 0 5.259613 -2.297406 0.339774 37 8 0 3.667937 -2.402889 -1.796552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580042 0.1415053 0.1147750 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2240.3618874439 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.53D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 0.004781 0.000533 0.003139 Ang= 0.66 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999860 -0.014804 -0.002173 -0.007520 Ang= -1.92 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) = -1531.25660488 A.U. after 11 cycles NFock= 11 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 -0.000632783 -0.000948090 0.000434455 2 8 0.001637344 0.001472840 0.002744545 3 6 -0.001630714 -0.000639086 -0.001298972 4 6 0.000096775 0.003016402 -0.000453455 5 8 -0.000703759 -0.004184099 -0.002829447 6 6 0.000830022 -0.002403902 0.000524095 7 7 -0.000954386 0.002670100 -0.000124857 8 6 0.000995072 -0.000974692 -0.000108224 9 7 0.000192835 -0.001521291 0.002174860 10 6 -0.002411767 0.002111981 0.002607029 11 7 0.001825261 -0.001030519 -0.004150522 12 6 -0.004799909 0.000647321 0.004499653 13 8 0.001097322 -0.001600857 -0.000338409 14 6 0.000501252 0.001374725 -0.001857784 15 7 0.003404221 -0.000161771 0.001716888 16 6 -0.001578184 -0.000338163 -0.001726329 17 1 -0.000432031 -0.000068651 0.000156087 18 1 0.000052201 -0.000138573 -0.000417359 19 7 -0.000192285 0.001499579 -0.000112250 20 1 0.000034205 0.000142332 -0.001337566 21 1 0.001629518 -0.001069706 -0.000807880 22 6 0.000245871 0.000302515 0.002571499 23 6 0.000245281 0.000386156 -0.000996323 24 8 -0.000008556 0.000064605 0.000465631 25 1 -0.000200041 -0.000072866 0.000037269 26 1 0.000127387 0.000048567 0.000141958 27 1 -0.000593886 -0.000349733 -0.000720938 28 1 0.000339960 0.000242102 -0.000545747 29 1 0.000368910 0.000262193 0.000122439 30 1 0.000039422 -0.000552679 0.000053790 31 1 0.000569068 -0.000193095 -0.000154043 32 1 0.000298589 -0.000239432 -0.000206845 33 8 -0.000110942 -0.001145099 0.000829488 34 1 -0.001665218 0.002128239 0.001079647 35 8 -0.000834293 0.002594587 -0.001420263 36 1 -0.000166989 -0.000850595 -0.000017662 37 8 0.002385227 -0.000481345 -0.000534457 ------------------------------------------------------------------- Cartesian Forces: Max 0.004799909 RMS 0.001459665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421169 RMS 0.001181941 Search for a local minimum. Step number 20 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 20 ITU= 0 -1 -1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00384 0.00565 0.00652 0.00727 Eigenvalues --- 0.01267 0.01318 0.01572 0.01629 0.01696 Eigenvalues --- 0.01885 0.01987 0.02043 0.02055 0.02203 Eigenvalues --- 0.02359 0.02415 0.02681 0.02993 0.03144 Eigenvalues --- 0.03567 0.03673 0.04131 0.04545 0.04622 Eigenvalues --- 0.05003 0.05223 0.05564 0.05763 0.06025 Eigenvalues --- 0.06218 0.06701 0.07038 0.07587 0.08101 Eigenvalues --- 0.08521 0.09383 0.11486 0.12230 0.12829 Eigenvalues --- 0.13133 0.14286 0.14730 0.15752 0.15981 Eigenvalues --- 0.16012 0.16063 0.16090 0.16430 0.16713 Eigenvalues --- 0.17303 0.17684 0.20457 0.20726 0.21122 Eigenvalues --- 0.21711 0.23615 0.23741 0.24491 0.24731 Eigenvalues --- 0.25011 0.25156 0.25461 0.25562 0.27335 Eigenvalues --- 0.27579 0.29130 0.30240 0.30441 0.31940 Eigenvalues --- 0.34094 0.34127 0.34174 0.34310 0.34345 Eigenvalues --- 0.34350 0.34402 0.35900 0.37379 0.38225 Eigenvalues --- 0.39629 0.40850 0.41636 0.42206 0.42803 Eigenvalues --- 0.44380 0.45014 0.45294 0.46145 0.46466 Eigenvalues --- 0.47390 0.48302 0.49045 0.50157 0.51294 Eigenvalues --- 0.51875 0.52459 0.52900 0.54042 0.54289 Eigenvalues --- 0.60126 0.62672 0.81061 0.93411 1.33443 RFO step: Lambda=-2.03574622D-03 EMin= 2.39215559D-03 Quartic linear search produced a step of 0.00058. Iteration 1 RMS(Cart)= 0.06275790 RMS(Int)= 0.00237891 Iteration 2 RMS(Cart)= 0.00319638 RMS(Int)= 0.00069772 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00069769 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05390 -0.00095 0.00000 0.00594 0.00594 3.05984 R2 3.04156 -0.00130 -0.00001 -0.02146 -0.02147 3.02010 R3 3.05540 0.00102 -0.00000 -0.00079 -0.00079 3.05461 R4 2.78645 -0.00220 0.00000 0.00413 0.00413 2.79058 R5 2.71426 -0.00221 -0.00000 -0.00589 -0.00589 2.70837 R6 2.88375 -0.00094 0.00000 0.00422 0.00422 2.88797 R7 2.06783 0.00057 0.00000 0.00099 0.00099 2.06882 R8 2.07159 -0.00016 0.00000 0.00051 0.00051 2.07211 R9 2.70408 0.00437 0.00000 0.01105 0.01106 2.71514 R10 2.93241 -0.00019 0.00000 -0.00347 -0.00347 2.92894 R11 2.07648 -0.00030 -0.00000 -0.00158 -0.00158 2.07489 R12 2.71619 0.00185 0.00000 0.00762 0.00762 2.72381 R13 2.73236 -0.00154 0.00000 0.00653 0.00653 2.73889 R14 2.89274 0.00038 -0.00000 -0.00933 -0.00933 2.88340 R15 2.06649 0.00001 -0.00000 -0.00153 -0.00153 2.06497 R16 2.60531 0.00077 0.00000 0.00101 0.00103 2.60633 R17 2.63247 0.00079 0.00000 0.00051 0.00055 2.63301 R18 2.56133 0.00134 -0.00000 -0.00169 -0.00172 2.55961 R19 2.63155 -0.00020 -0.00000 -0.00237 -0.00242 2.62914 R20 2.48313 -0.00160 0.00000 0.00013 0.00013 2.48325 R21 2.58317 0.00163 0.00000 0.01200 0.01203 2.59520 R22 2.61634 -0.00263 -0.00000 -0.02546 -0.02546 2.59089 R23 2.73950 -0.00362 0.00000 -0.00838 -0.00835 2.73115 R24 1.91631 -0.00006 -0.00000 -0.00075 -0.00075 1.91556 R25 2.29582 0.00159 -0.00000 0.00033 0.00033 2.29615 R26 2.71896 0.00171 0.00000 0.00359 0.00359 2.72255 R27 2.61159 -0.00022 -0.00000 -0.00492 -0.00495 2.60664 R28 2.46929 -0.00016 0.00000 0.00463 0.00463 2.47392 R29 2.04399 -0.00029 0.00000 0.00075 0.00075 2.04474 R30 1.91618 -0.00051 -0.00000 -0.00648 -0.00648 1.90970 R31 1.91724 -0.00074 -0.00000 -0.00736 -0.00736 1.90987 R32 2.88633 -0.00033 -0.00000 -0.00308 -0.00309 2.88324 R33 2.06707 0.00045 -0.00000 0.00021 0.00021 2.06728 R34 2.06448 -0.00020 0.00000 0.00001 0.00001 2.06449 R35 2.68624 0.00050 0.00000 0.00670 0.00670 2.69294 R36 2.07880 0.00003 -0.00000 -0.00134 -0.00134 2.07746 R37 1.83319 0.00002 0.00000 0.00012 0.00012 1.83330 R38 1.84056 0.00057 0.00000 0.00041 0.00041 1.84097 R39 1.83598 -0.00032 0.00000 -0.00108 -0.00108 1.83490 A1 1.83739 -0.00525 0.00000 -0.02630 -0.02621 1.81118 A2 1.85315 0.00069 0.00000 -0.00745 -0.00729 1.84586 A3 1.92787 0.00244 -0.00001 0.00760 0.00753 1.93539 A4 1.67774 0.00542 -0.00000 0.03643 0.03641 1.71415 A5 2.10496 -0.00108 0.00001 0.00958 0.00961 2.11457 A6 2.03230 -0.00224 -0.00000 -0.02078 -0.02098 2.01132 A7 2.14352 -0.00209 0.00001 0.01278 0.01279 2.15631 A8 1.91404 -0.00287 0.00001 0.02436 0.02428 1.93832 A9 1.93510 0.00231 -0.00000 -0.00139 -0.00169 1.93341 A10 1.87088 -0.00030 -0.00000 -0.00865 -0.00851 1.86237 A11 1.93504 -0.00052 0.00000 0.00785 0.00768 1.94272 A12 1.91144 0.00187 -0.00001 -0.01946 -0.01938 1.89206 A13 1.89605 -0.00044 -0.00000 -0.00395 -0.00396 1.89209 A14 1.92184 -0.00066 0.00000 0.01665 0.01667 1.93851 A15 1.96844 0.00102 -0.00000 -0.00410 -0.00412 1.96433 A16 1.89446 -0.00040 -0.00000 -0.00771 -0.00769 1.88677 A17 1.86167 -0.00013 -0.00000 -0.00202 -0.00204 1.85964 A18 1.89215 0.00073 -0.00000 -0.00632 -0.00628 1.88586 A19 1.92395 -0.00056 -0.00000 0.00366 0.00363 1.92758 A20 1.91982 -0.00127 -0.00000 -0.00722 -0.00722 1.91260 A21 1.90871 0.00111 0.00000 0.01231 0.01231 1.92102 A22 1.82950 0.00023 -0.00000 0.00079 0.00075 1.83025 A23 1.91342 -0.00030 -0.00000 -0.01087 -0.01084 1.90257 A24 2.01889 -0.00094 0.00000 -0.00027 -0.00030 2.01859 A25 1.84892 -0.00005 0.00000 -0.00605 -0.00603 1.84289 A26 1.94384 -0.00001 0.00000 0.00372 0.00372 1.94756 A27 2.18894 -0.00121 -0.00000 -0.01189 -0.01187 2.17706 A28 2.24020 0.00156 0.00000 0.00713 0.00705 2.24725 A29 1.84403 -0.00028 -0.00000 0.00235 0.00226 1.84629 A30 2.18844 -0.00005 0.00000 0.00179 0.00186 2.19031 A31 1.84223 0.00003 -0.00000 -0.00239 -0.00246 1.83977 A32 2.25251 0.00002 -0.00000 0.00061 0.00060 2.25311 A33 1.96550 -0.00003 -0.00000 -0.00029 -0.00034 1.96516 A34 2.15838 -0.00019 0.00000 0.00002 0.00004 2.15842 A35 2.09077 -0.00041 0.00000 0.00120 0.00119 2.09195 A36 2.03352 0.00059 -0.00000 -0.00109 -0.00110 2.03242 A37 2.20613 0.00062 -0.00000 -0.00261 -0.00267 2.20346 A38 2.08568 0.00010 -0.00000 -0.00791 -0.00808 2.07760 A39 1.98743 -0.00072 0.00000 0.01292 0.01278 2.00021 A40 2.08427 -0.00031 0.00000 0.00733 0.00711 2.09138 A41 1.90233 0.00048 -0.00000 0.00174 0.00161 1.90394 A42 2.29656 -0.00017 -0.00000 -0.00880 -0.00901 2.28755 A43 2.08098 -0.00090 0.00000 0.00071 0.00076 2.08175 A44 1.93531 0.00010 0.00000 0.00373 0.00360 1.93891 A45 2.26679 0.00079 -0.00000 -0.00453 -0.00448 2.26231 A46 1.82581 0.00038 0.00000 0.00064 0.00049 1.82630 A47 1.97707 -0.00020 -0.00000 -0.00370 -0.00405 1.97302 A48 2.12516 0.00004 0.00000 0.00987 0.00960 2.13475 A49 2.18072 0.00018 -0.00000 -0.00525 -0.00551 2.17521 A50 1.95598 -0.00129 0.00000 0.04773 0.04281 1.99879 A51 2.03310 -0.00068 0.00000 0.04581 0.04100 2.07410 A52 1.95325 0.00147 0.00000 0.05247 0.04625 1.99950 A53 1.77569 0.00066 -0.00000 -0.00123 -0.00125 1.77444 A54 1.94241 -0.00072 0.00000 0.00511 0.00513 1.94754 A55 1.96037 0.00027 -0.00000 -0.00548 -0.00547 1.95490 A56 1.93831 0.00021 -0.00000 -0.00047 -0.00046 1.93785 A57 1.94563 -0.00060 0.00000 0.00389 0.00389 1.94952 A58 1.89987 0.00019 -0.00000 -0.00164 -0.00164 1.89822 A59 1.78884 0.00077 0.00000 0.00233 0.00233 1.79117 A60 1.95924 -0.00022 0.00000 -0.00081 -0.00081 1.95843 A61 1.94859 -0.00024 -0.00000 0.00192 0.00190 1.95050 A62 1.86421 -0.00071 0.00000 0.00038 0.00038 1.86460 A63 1.96167 0.00019 -0.00000 0.00341 0.00341 1.96509 A64 1.93536 0.00022 -0.00000 -0.00648 -0.00648 1.92888 A65 1.89439 0.00005 -0.00000 -0.00234 -0.00234 1.89205 A66 1.97637 -0.00520 0.00000 0.01073 0.01074 1.98711 A67 1.91483 -0.00044 0.00000 0.01445 0.01445 1.92928 D1 0.75981 0.00349 -0.00002 -0.00497 -0.00499 0.75482 D2 -1.00667 -0.00084 -0.00002 -0.03312 -0.03319 -1.03986 D3 3.05834 -0.00009 -0.00001 -0.00699 -0.00694 3.05140 D4 0.91260 -0.00146 -0.00010 -0.06035 -0.06030 0.85230 D5 2.80892 -0.00005 -0.00010 -0.06180 -0.06227 2.74665 D6 -1.28002 0.00082 -0.00010 -0.05388 -0.05377 -1.33379 D7 -1.76774 -0.00238 0.00004 -0.08626 -0.08635 -1.85409 D8 2.63258 0.00121 0.00003 -0.06916 -0.06921 2.56337 D9 0.38631 -0.00017 0.00003 -0.09624 -0.09601 0.29030 D10 -2.04937 0.00249 0.00003 0.08447 0.08447 -1.96489 D11 0.09325 0.00141 0.00004 0.11010 0.11015 0.20340 D12 2.16013 0.00199 0.00004 0.09935 0.09941 2.25954 D13 1.03591 0.00152 -0.00000 0.03454 0.03464 1.07055 D14 3.11316 0.00157 0.00000 0.04069 0.04080 -3.12923 D15 -1.03286 0.00125 -0.00000 0.03715 0.03728 -0.99558 D16 -1.10674 0.00091 -0.00001 0.01438 0.01429 -1.09245 D17 0.97051 0.00097 -0.00001 0.02053 0.02045 0.99096 D18 3.10768 0.00065 -0.00001 0.01699 0.01693 3.12461 D19 3.08438 0.00058 -0.00000 0.02688 0.02683 3.11121 D20 -1.12155 0.00063 -0.00000 0.03303 0.03298 -1.08857 D21 1.01562 0.00032 -0.00001 0.02949 0.02946 1.04508 D22 2.18608 0.00153 0.00001 0.00966 0.00968 2.19576 D23 0.04471 0.00076 0.00001 0.00608 0.00607 0.05078 D24 -2.02692 0.00111 0.00001 0.00618 0.00617 -2.02075 D25 -1.75005 -0.00059 -0.00001 -0.01700 -0.01702 -1.76707 D26 2.53905 -0.00009 -0.00001 -0.01838 -0.01839 2.52066 D27 0.35335 -0.00003 -0.00001 -0.01064 -0.01065 0.34270 D28 0.36185 -0.00088 -0.00000 -0.00017 -0.00019 0.36166 D29 -1.63224 -0.00038 -0.00001 -0.00155 -0.00156 -1.63380 D30 2.46525 -0.00031 -0.00000 0.00619 0.00618 2.47143 D31 2.41259 -0.00038 -0.00001 -0.00691 -0.00692 2.40568 D32 0.41851 0.00011 -0.00001 -0.00829 -0.00829 0.41022 D33 -1.76719 0.00018 -0.00001 -0.00054 -0.00055 -1.76774 D34 -2.61154 0.00016 -0.00001 -0.01775 -0.01779 -2.62934 D35 -0.43666 -0.00020 -0.00001 -0.01065 -0.01064 -0.44730 D36 1.65158 -0.00023 -0.00001 -0.01134 -0.01133 1.64025 D37 -1.89082 0.00009 0.00004 -0.00141 -0.00137 -1.89219 D38 1.07696 0.00061 0.00002 -0.02208 -0.02204 1.05492 D39 2.33252 -0.00040 0.00004 -0.01126 -0.01124 2.32129 D40 -0.98288 0.00012 0.00002 -0.03193 -0.03190 -1.01479 D41 0.17001 0.00028 0.00004 -0.01124 -0.01122 0.15879 D42 3.13778 0.00079 0.00002 -0.03191 -0.03188 3.10590 D43 0.64589 0.00004 0.00001 0.01107 0.01108 0.65696 D44 -1.41970 -0.00024 0.00000 0.01001 0.01002 -1.40968 D45 2.72826 -0.00015 0.00000 0.01235 0.01236 2.74062 D46 2.74920 0.00104 0.00001 0.02695 0.02696 2.77616 D47 0.68362 0.00076 0.00001 0.02589 0.02590 0.70952 D48 -1.45161 0.00085 0.00001 0.02824 0.02824 -1.42337 D49 -1.42187 0.00026 0.00001 0.02163 0.02164 -1.40024 D50 2.79573 -0.00002 0.00001 0.02057 0.02058 2.81630 D51 0.66050 0.00007 0.00001 0.02291 0.02292 0.68342 D52 -0.12642 0.00094 -0.00001 -0.00717 -0.00701 -0.13343 D53 3.01293 0.00088 -0.00001 -0.00417 -0.00399 3.00895 D54 -3.12670 0.00034 -0.00000 0.00887 0.00893 -3.11776 D55 0.01266 0.00027 0.00000 0.01187 0.01196 0.02461 D56 -2.99274 -0.00142 0.00001 -0.01425 -0.01407 -3.00681 D57 0.12649 -0.00032 0.00002 0.02882 0.02905 0.15554 D58 0.00196 -0.00111 0.00000 -0.03302 -0.03297 -0.03101 D59 3.12119 -0.00001 0.00000 0.01006 0.01015 3.13134 D60 -3.10998 -0.00008 0.00000 0.00617 0.00620 -3.10377 D61 0.03439 0.00000 0.00000 0.00246 0.00245 0.03684 D62 3.10430 0.00028 -0.00000 0.00448 0.00447 3.10877 D63 -0.02302 0.00057 -0.00000 0.01074 0.01070 -0.01232 D64 -0.03964 0.00021 -0.00000 0.00763 0.00764 -0.03200 D65 3.11622 0.00050 -0.00000 0.01389 0.01387 3.13010 D66 -0.01532 0.00007 -0.00000 -0.00026 -0.00026 -0.01558 D67 3.09035 -0.00039 0.00000 0.00453 0.00447 3.09482 D68 0.00420 -0.00035 -0.00000 -0.01273 -0.01274 -0.00854 D69 3.04424 -0.00028 0.00000 0.01876 0.01855 3.06279 D70 -3.10255 0.00012 -0.00000 -0.01741 -0.01737 -3.11992 D71 -0.06251 0.00019 -0.00000 0.01408 0.01392 -0.04859 D72 0.11822 0.00103 -0.00001 -0.01117 -0.01289 0.10533 D73 2.39921 0.00125 -0.00001 0.15836 0.16011 2.55932 D74 -3.05678 0.00058 -0.00001 -0.00671 -0.00847 -3.06525 D75 -0.77580 0.00080 -0.00000 0.16283 0.16453 -0.61127 D76 -3.14054 -0.00047 0.00000 -0.01141 -0.01162 3.13102 D77 -0.00671 0.00048 0.00000 0.02055 0.02057 0.01386 D78 0.09769 -0.00058 -0.00000 -0.04039 -0.04070 0.05699 D79 -3.05166 0.00038 0.00000 -0.00843 -0.00851 -3.06017 D80 0.02133 -0.00039 -0.00000 -0.01700 -0.01708 0.00426 D81 -3.13764 -0.00075 -0.00000 -0.02453 -0.02454 3.12101 D82 -3.12930 0.00072 0.00000 0.02033 0.02007 -3.10923 D83 -0.00508 0.00036 -0.00000 0.01280 0.01261 0.00752 D84 0.02389 -0.00121 0.00000 -0.03001 -0.03000 -0.00610 D85 -3.10146 -0.00086 0.00000 -0.02296 -0.02301 -3.12447 D86 -0.01570 0.00142 -0.00000 0.03866 0.03856 0.02286 D87 -3.13409 0.00028 -0.00000 -0.00625 -0.00596 -3.14005 D88 -0.59933 0.00028 -0.00000 -0.00764 -0.00765 -0.60697 D89 1.46325 0.00010 0.00000 -0.00732 -0.00732 1.45593 D90 -2.69366 0.00000 -0.00000 -0.01302 -0.01303 -2.70669 D91 1.46919 -0.00010 0.00000 -0.00260 -0.00259 1.46660 D92 -2.75141 -0.00029 0.00000 -0.00227 -0.00227 -2.75368 D93 -0.62513 -0.00038 0.00000 -0.00797 -0.00798 -0.63311 D94 -2.69213 -0.00013 0.00000 -0.00233 -0.00232 -2.69444 D95 -0.62954 -0.00032 0.00000 -0.00200 -0.00200 -0.63154 D96 1.49673 -0.00041 0.00000 -0.00771 -0.00770 1.48903 D97 -1.11592 0.00037 -0.00001 -0.00696 -0.00697 -1.12290 D98 -3.06338 -0.00005 -0.00001 -0.00955 -0.00955 -3.07293 D99 1.07701 0.00005 -0.00001 -0.01007 -0.01008 1.06694 Item Value Threshold Converged? Maximum Force 0.005421 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.324631 0.001800 NO RMS Displacement 0.063299 0.001200 NO Predicted change in Energy=-1.178441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.458467 -0.691742 0.653755 2 8 0 -0.147887 0.369737 1.836379 3 6 0 1.141788 0.526225 2.441634 4 6 0 1.123763 0.066808 3.899079 5 8 0 0.785976 -1.326247 3.997373 6 6 0 1.801312 -2.017522 4.751565 7 7 0 1.894201 -3.395959 4.313474 8 6 0 1.468987 -4.483967 5.046726 9 7 0 1.040468 -4.447840 6.331133 10 6 0 0.738129 -5.639100 6.796217 11 7 0 0.828387 -6.791404 6.054558 12 6 0 1.248368 -6.889149 4.675121 13 8 0 1.295869 -7.975731 4.133381 14 6 0 1.582269 -5.574305 4.189996 15 7 0 2.048274 -5.185876 2.951192 16 6 0 2.207288 -3.890106 3.048894 17 1 0 2.563320 -3.252367 2.250572 18 1 0 0.643740 -7.681251 6.503564 19 7 0 0.340134 -5.781909 8.100422 20 1 0 0.216556 -4.911585 8.598938 21 1 0 -0.337732 -6.496217 8.327789 22 6 0 3.063347 -1.179692 4.568618 23 6 0 2.499037 0.237647 4.593135 24 8 0 2.368747 0.606312 5.963487 25 1 0 1.952614 1.481593 6.007005 26 1 0 3.138086 0.955923 4.059979 27 1 0 3.551857 -1.391271 3.612930 28 1 0 3.782863 -1.341979 5.374521 29 1 0 1.497098 -2.062493 5.800135 30 1 0 0.352876 0.642024 4.428635 31 1 0 1.907567 -0.004370 1.866669 32 1 0 1.372527 1.597952 2.419262 33 8 0 0.293972 -2.019817 1.127240 34 1 0 0.109689 -2.269030 2.050815 35 8 0 0.524865 -0.291253 -0.565061 36 1 0 0.025281 0.136503 -1.279381 37 8 0 -1.897642 -0.705591 0.323203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619197 0.000000 3 C 2.690869 1.433208 0.000000 4 C 3.689307 2.442047 1.528246 0.000000 5 O 3.623675 2.901441 2.445113 1.436790 0.000000 6 C 4.863779 4.242251 3.498772 2.351646 1.441380 7 N 5.122634 4.948393 4.410605 3.571562 2.368922 8 C 6.115083 6.039789 5.656464 4.705935 3.396887 9 N 6.970488 6.695077 6.315045 5.128730 3.905835 10 C 7.977345 7.841628 7.558873 6.410889 5.141645 11 N 8.248063 8.368279 8.166954 7.195026 5.839670 12 C 7.582383 7.918297 7.745166 7.000222 5.623080 13 O 8.260871 8.775391 8.670006 8.047791 6.670391 14 C 6.364670 6.623035 6.361389 5.667188 4.326336 15 N 5.635531 6.077069 5.805985 5.417000 4.193402 16 C 4.803381 5.016304 4.583451 4.189750 3.081089 17 H 4.270576 4.543329 4.041660 3.975779 3.149635 18 H 9.180869 9.339577 9.171150 8.188173 6.832810 19 N 9.055408 8.793130 8.512172 7.243814 6.073442 20 H 9.021566 8.588211 8.266693 6.906235 5.861167 21 H 9.622750 9.450702 9.281729 8.051257 6.836945 22 C 5.288424 4.491980 3.335656 2.400839 2.352492 23 C 5.012915 3.824050 2.560149 1.549928 2.394844 24 O 6.153969 4.839672 3.730320 2.470390 3.178923 25 H 6.260510 4.800254 3.779158 2.670573 3.644671 26 H 5.220380 4.010690 2.605549 2.207694 3.277902 27 H 5.032768 4.466026 3.295019 2.846667 2.793228 28 H 6.379445 5.558706 4.366610 3.351480 3.298199 29 H 5.673484 4.932857 4.255259 2.878769 2.073090 30 H 4.084964 2.654184 2.141019 1.097985 2.060984 31 H 2.746227 2.089442 1.094775 2.179474 2.746858 32 H 3.422317 2.039589 1.096513 2.143862 3.374228 33 O 1.598166 2.531420 2.988102 3.567303 2.993455 34 H 2.182296 2.659967 3.005232 3.146516 2.266118 35 O 1.616430 2.580004 3.176331 4.518344 4.685637 36 H 2.158012 3.129272 3.904410 5.294145 5.528329 37 O 1.476713 2.551015 3.904261 4.744721 4.592009 6 7 8 9 10 6 C 0.000000 7 N 1.449359 0.000000 8 C 2.506174 1.379212 0.000000 9 N 2.996726 2.430281 1.354487 0.000000 10 C 4.292643 3.540084 2.220180 1.314082 0.000000 11 N 5.043245 3.961865 2.598145 2.369338 1.373320 12 C 4.903503 3.570752 2.443699 2.957294 2.514361 13 O 6.011478 4.622201 3.613389 4.164296 3.586309 14 C 3.607498 2.204028 1.391279 2.479302 2.740284 15 N 3.652506 2.254629 2.284625 3.603384 4.087310 16 C 2.563294 1.393330 2.211130 3.527837 4.388603 17 H 2.891447 2.173454 3.245440 4.516549 5.448917 18 H 6.040471 4.972311 3.609160 3.262219 2.065172 19 N 5.245997 4.738022 3.504857 2.323916 1.371038 20 H 5.068464 4.845288 3.790732 2.456995 2.012740 21 H 6.117483 5.541467 4.251912 3.175203 2.058602 22 C 1.525832 2.518699 3.699839 4.228392 5.500469 23 C 2.365948 3.694203 4.853905 5.205944 6.518475 24 O 2.945377 4.354987 5.249854 5.238697 6.508266 25 H 3.720595 5.163523 6.061678 6.007932 7.266505 26 H 3.332662 4.533254 5.775116 6.225657 7.532670 27 H 2.180158 2.693949 3.994858 4.799826 6.007864 28 H 2.184256 2.985247 3.915810 4.252319 5.454986 29 H 1.092733 2.036169 2.536130 2.486032 3.789503 30 H 3.045561 4.323685 5.282379 5.477135 6.723569 31 H 3.519475 4.182095 5.511072 6.358281 7.577481 32 H 4.323789 5.366501 6.625904 7.208648 8.481457 33 O 3.925279 3.821857 4.776512 5.790774 6.740459 34 H 3.196701 3.094201 3.965995 4.892309 5.854156 35 O 5.733745 5.942591 7.068406 8.068492 9.101283 36 H 6.645782 6.873949 7.965718 8.942412 9.953945 37 O 5.917248 6.126860 6.922570 7.663690 8.554923 11 12 13 14 15 11 N 0.000000 12 C 1.445262 0.000000 13 O 2.304797 1.215071 0.000000 14 C 2.350799 1.440712 2.419106 0.000000 15 N 3.700909 2.552043 3.122015 1.379375 0.000000 16 C 4.399195 3.543785 4.324250 2.128214 1.309142 17 H 5.477690 4.564398 5.240379 3.180444 2.120046 18 H 1.013671 2.082355 2.475835 3.266902 4.562780 19 N 2.333030 3.712621 4.632893 4.108215 5.457799 20 H 3.222099 4.513505 5.522237 4.662953 5.943691 21 H 2.571876 4.001511 4.738214 4.653779 6.026427 22 C 6.220480 5.991945 7.035592 4.652911 4.438012 23 C 7.371186 7.236168 8.313758 5.897608 5.684520 24 O 7.556931 7.687462 8.840352 6.477951 6.536518 25 H 8.349169 8.505245 9.663475 7.295504 7.335004 26 H 8.326712 8.092873 9.119956 6.714265 6.335518 27 H 6.522291 6.054831 6.979647 4.659406 4.134934 28 H 6.235993 6.138724 7.192512 4.915110 4.863832 29 H 4.782730 4.962272 6.146946 3.864276 4.263308 30 H 7.624014 7.588230 8.674221 6.341223 6.246730 31 H 8.047787 7.464727 8.309920 6.043828 5.295658 32 H 9.159299 8.782665 9.726227 7.390586 6.838121 33 O 6.879834 6.099897 6.746377 4.865653 4.053185 34 H 6.082627 5.434066 6.189551 4.203502 3.616183 35 O 9.282426 8.456666 9.039967 7.186050 6.216280 36 H 10.120649 9.290416 9.834670 8.059257 7.093516 37 O 8.792996 8.189809 8.807435 7.125044 6.523000 16 17 18 19 20 16 C 0.000000 17 H 1.082029 0.000000 18 H 5.362109 6.433331 0.000000 19 N 5.708163 6.749954 2.499927 0.000000 20 H 5.984097 6.968648 3.499161 1.010571 0.000000 21 H 6.413711 7.474706 2.386501 1.010660 1.700534 22 C 3.223157 3.149500 7.201999 6.408582 6.186657 23 C 4.416802 4.203800 8.354688 7.293626 6.911640 24 O 5.360848 5.358451 8.482396 7.034993 6.482647 25 H 6.137623 6.074054 9.269165 7.729226 7.113700 26 H 5.037129 4.616711 9.316311 8.339790 7.972774 27 H 2.893126 2.509363 7.508446 7.051982 6.955366 28 H 3.792615 3.859524 7.163463 6.244670 5.988113 29 H 3.378441 3.892560 5.726559 4.523709 4.194093 30 H 5.087507 4.979589 8.582939 7.399263 6.946408 31 H 4.072644 3.335698 9.057183 8.642713 8.500807 32 H 5.586773 4.997203 10.164461 9.370366 9.049791 33 O 3.294164 2.816203 7.815308 7.923430 8.012152 34 H 2.832661 2.650879 7.028820 6.999368 7.062041 35 O 5.370563 4.566320 10.227006 10.260215 10.267492 36 H 6.301483 5.512409 11.048710 11.095378 11.095087 37 O 5.866939 5.486438 9.659985 9.553102 9.520924 21 22 23 24 25 21 H 0.000000 22 C 7.346030 0.000000 23 C 8.206085 1.525745 0.000000 24 O 7.959955 2.370219 1.425044 0.000000 25 H 8.618421 3.222595 1.960868 0.970143 0.000000 26 H 9.264443 2.196622 1.099345 2.082655 2.339355 27 H 7.963622 1.093960 2.173156 3.303817 4.067250 28 H 7.229611 1.092483 2.180365 2.478395 3.423800 29 H 5.423426 2.179245 2.784129 2.812290 3.579222 30 H 8.163017 3.268776 2.190111 2.533926 2.399018 31 H 9.430352 3.165082 2.800362 4.167677 4.399147 32 H 10.166182 3.897937 2.800925 3.812785 3.636198 33 O 8.502066 4.496481 4.687312 5.881371 6.230816 34 H 7.580877 4.031140 4.296022 5.355365 5.754562 35 O 10.877888 5.795505 5.548340 6.843059 6.955106 36 H 11.680003 6.720216 6.373080 7.627036 7.656062 37 O 10.001903 6.546735 6.201033 7.192771 7.205126 26 27 28 29 30 26 H 0.000000 27 H 2.424949 0.000000 28 H 2.724722 1.777357 0.000000 29 H 3.851210 3.075132 2.434134 0.000000 30 H 2.826983 3.877259 4.073792 3.241090 0.000000 31 H 2.692016 2.770670 4.196541 4.458308 3.065707 32 H 2.494264 3.887129 4.815233 4.984443 2.447665 33 O 5.054204 4.145786 5.538161 4.825482 4.241235 34 H 4.858832 3.880616 5.039707 4.003118 3.766617 35 O 5.456681 5.275255 6.855451 6.678191 5.083068 36 H 6.234563 6.221377 7.783299 7.557868 5.739713 37 O 6.487117 6.402304 7.628167 6.585000 4.871906 31 32 33 34 35 31 H 0.000000 32 H 1.777375 0.000000 33 O 2.685605 3.990094 0.000000 34 H 2.897406 4.084613 0.974197 0.000000 35 O 2.812023 3.632328 2.430046 3.305568 0.000000 36 H 3.668852 4.198912 3.242488 4.109005 0.970986 37 O 4.165767 4.515947 2.678961 3.075445 2.613280 36 37 36 H 0.000000 37 O 2.641028 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.518280 -1.585094 -0.570496 2 8 0 3.641740 0.010835 -0.814564 3 6 0 3.265679 0.992482 0.159618 4 6 0 2.045285 1.786897 -0.304148 5 8 0 0.908470 0.927457 -0.486848 6 6 0 -0.203784 1.427683 0.281424 7 7 0 -1.063737 0.332195 0.682705 8 6 0 -2.317807 0.086799 0.163747 9 7 0 -2.992418 0.902102 -0.681721 10 6 0 -4.186240 0.442060 -0.981656 11 7 0 -4.686610 -0.744814 -0.505244 12 6 0 -4.004794 -1.668832 0.372310 13 8 0 -4.564675 -2.685374 0.732274 14 6 0 -2.703669 -1.140300 0.693837 15 7 0 -1.719397 -1.660875 1.508014 16 6 0 -0.755080 -0.776359 1.468331 17 1 0 0.183716 -0.865975 1.998818 18 1 0 -5.642587 -0.999666 -0.725894 19 7 0 -5.019502 1.177795 -1.784224 20 1 0 -4.599142 2.009832 -2.174436 21 1 0 -5.648555 0.692405 -2.408822 22 6 0 0.431754 2.219946 1.420096 23 6 0 1.618957 2.871698 0.717483 24 8 0 1.126812 4.047690 0.080625 25 1 0 1.851059 4.447607 -0.426040 26 1 0 2.434761 3.121623 1.410707 27 1 0 0.766172 1.563961 2.229167 28 1 0 -0.252623 2.965180 1.832131 29 1 0 -0.819474 2.065512 -0.357455 30 1 0 2.284477 2.245237 -1.272797 31 1 0 3.089475 0.525156 1.133831 32 1 0 4.112397 1.682674 0.254715 33 8 0 2.089502 -1.754185 0.125303 34 1 0 1.369485 -1.286039 -0.334560 35 8 0 4.441536 -1.905029 0.717171 36 1 0 5.260189 -2.351742 0.446862 37 8 0 3.864903 -2.333472 -1.795430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3628975 0.1382618 0.1132613 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2235.2957891810 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.51D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 -0.003908 0.003703 -0.003168 Ang= -0.72 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) = -1531.25737605 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 -0.005647300 0.007258682 0.000413519 2 8 -0.001545797 0.002070948 0.003576204 3 6 0.000038978 -0.000355005 -0.002021851 4 6 -0.002040038 0.001032587 -0.001799713 5 8 0.000672764 -0.003053787 -0.004182726 6 6 -0.001003110 -0.005629848 -0.000404001 7 7 -0.004639299 0.007156749 -0.000580614 8 6 0.000917821 -0.001470621 -0.001395376 9 7 0.000069613 -0.000956331 0.002638693 10 6 -0.001862701 -0.000340265 -0.003159792 11 7 -0.000440260 0.002512613 -0.001121950 12 6 0.001247214 0.001360402 0.003662822 13 8 -0.001143623 -0.002212664 -0.000024783 14 6 0.000511234 -0.001204775 0.000095667 15 7 -0.000197299 0.004156074 -0.001004367 16 6 0.002960205 -0.004483957 -0.000906540 17 1 -0.001243840 0.000694130 0.000883423 18 1 0.000620156 -0.001003522 -0.001598239 19 7 0.001862083 -0.000509373 0.004507294 20 1 -0.001100156 0.001214810 -0.001290835 21 1 -0.000067231 -0.000400706 -0.000690260 22 6 0.001450908 0.000733005 0.002758476 23 6 0.000678952 0.002072258 0.001557917 24 8 -0.000010900 -0.000564467 -0.001038020 25 1 -0.000219720 -0.000130632 0.000088975 26 1 0.000223032 -0.000147848 -0.000437428 27 1 -0.000979784 -0.000680981 -0.000887683 28 1 0.000498135 0.000766222 -0.000482661 29 1 0.001104017 0.000445208 0.000757535 30 1 0.000085880 -0.000245661 0.000605892 31 1 0.000709545 -0.000517514 0.000496459 32 1 0.000371435 -0.000281426 -0.000670253 33 8 0.003053338 -0.007671575 -0.002845289 34 1 -0.000576528 0.003455038 0.002327513 35 8 0.002596682 -0.000648485 -0.000135600 36 1 -0.001430855 -0.001040567 0.001053045 37 8 0.004476449 -0.001378719 0.001254546 ------------------------------------------------------------------- Cartesian Forces: Max 0.007671575 RMS 0.002222508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008589072 RMS 0.001561573 Search for a local minimum. Step number 21 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -7.71D-04 DEPred=-1.18D-03 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 8.5244D-01 1.1859D+00 Trust test= 6.54D-01 RLast= 3.95D-01 DXMaxT set to 8.52D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00385 0.00638 0.00731 0.00872 Eigenvalues --- 0.01275 0.01306 0.01571 0.01624 0.01641 Eigenvalues --- 0.01883 0.01935 0.02029 0.02045 0.02195 Eigenvalues --- 0.02345 0.02413 0.02674 0.02997 0.03222 Eigenvalues --- 0.03645 0.03865 0.04087 0.04285 0.04613 Eigenvalues --- 0.04963 0.05294 0.05530 0.05728 0.06043 Eigenvalues --- 0.06241 0.06692 0.06965 0.07539 0.08110 Eigenvalues --- 0.08500 0.09289 0.11606 0.12238 0.13337 Eigenvalues --- 0.13626 0.14762 0.14870 0.15868 0.15992 Eigenvalues --- 0.16011 0.16075 0.16094 0.16504 0.16853 Eigenvalues --- 0.17402 0.18114 0.20149 0.20832 0.21131 Eigenvalues --- 0.22032 0.23617 0.23783 0.24433 0.24757 Eigenvalues --- 0.25041 0.25197 0.25242 0.25559 0.27587 Eigenvalues --- 0.27823 0.29006 0.30049 0.30261 0.32072 Eigenvalues --- 0.34079 0.34130 0.34136 0.34311 0.34320 Eigenvalues --- 0.34349 0.34375 0.35583 0.35924 0.38218 Eigenvalues --- 0.39610 0.40214 0.41335 0.41931 0.42792 Eigenvalues --- 0.44151 0.45014 0.45292 0.46136 0.46383 Eigenvalues --- 0.47207 0.48335 0.49179 0.50082 0.51328 Eigenvalues --- 0.51798 0.52179 0.52898 0.53787 0.54527 Eigenvalues --- 0.60173 0.62333 0.80288 0.93250 1.35956 RFO step: Lambda=-1.62829426D-03 EMin= 2.14047694D-03 Quartic linear search produced a step of -0.19344. Iteration 1 RMS(Cart)= 0.04370045 RMS(Int)= 0.00216042 Iteration 2 RMS(Cart)= 0.00243737 RMS(Int)= 0.00012636 Iteration 3 RMS(Cart)= 0.00002093 RMS(Int)= 0.00012522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05984 -0.00197 -0.00115 0.00728 0.00613 3.06597 R2 3.02010 0.00452 0.00415 -0.00706 -0.00291 3.01719 R3 3.05461 -0.00040 0.00015 -0.00068 -0.00052 3.05409 R4 2.79058 -0.00463 -0.00080 -0.00141 -0.00221 2.78838 R5 2.70837 -0.00344 0.00114 -0.00708 -0.00594 2.70243 R6 2.88797 -0.00300 -0.00082 -0.00087 -0.00169 2.88628 R7 2.06882 0.00049 -0.00019 0.00199 0.00180 2.07062 R8 2.07211 -0.00018 -0.00010 -0.00031 -0.00041 2.07170 R9 2.71514 0.00209 -0.00214 0.00754 0.00539 2.72053 R10 2.92894 0.00041 0.00067 0.00091 0.00157 2.93051 R11 2.07489 0.00010 0.00031 -0.00086 -0.00055 2.07434 R12 2.72381 -0.00025 -0.00147 0.00496 0.00349 2.72730 R13 2.73889 -0.00445 -0.00126 -0.00888 -0.01015 2.72875 R14 2.88340 0.00184 0.00181 0.00025 0.00207 2.88548 R15 2.06497 0.00040 0.00030 -0.00013 0.00017 2.06514 R16 2.60633 0.00111 -0.00020 0.00276 0.00257 2.60890 R17 2.63301 0.00060 -0.00011 0.00081 0.00070 2.63371 R18 2.55961 0.00190 0.00033 0.00161 0.00195 2.56156 R19 2.62914 -0.00001 0.00047 -0.00102 -0.00054 2.62859 R20 2.48325 -0.00105 -0.00002 -0.00087 -0.00089 2.48237 R21 2.59520 -0.00073 -0.00233 0.00493 0.00260 2.59780 R22 2.59089 0.00217 0.00492 -0.00345 0.00147 2.59236 R23 2.73115 -0.00227 0.00161 -0.00810 -0.00649 2.72466 R24 1.91556 0.00006 0.00015 0.00009 0.00023 1.91579 R25 2.29615 0.00195 -0.00006 0.00195 0.00189 2.29804 R26 2.72255 0.00078 -0.00070 0.00387 0.00317 2.72572 R27 2.60664 0.00157 0.00096 -0.00012 0.00084 2.60748 R28 2.47392 -0.00249 -0.00090 -0.00143 -0.00233 2.47159 R29 2.04474 -0.00065 -0.00015 -0.00109 -0.00124 2.04350 R30 1.90970 0.00054 0.00125 0.00018 0.00143 1.91113 R31 1.90987 0.00017 0.00142 -0.00034 0.00108 1.91095 R32 2.88324 0.00042 0.00060 -0.00079 -0.00018 2.88306 R33 2.06728 0.00047 -0.00004 0.00114 0.00110 2.06839 R34 2.06449 -0.00014 -0.00000 -0.00035 -0.00035 2.06414 R35 2.69294 -0.00107 -0.00130 0.00115 -0.00015 2.69280 R36 2.07746 0.00024 0.00026 -0.00022 0.00004 2.07750 R37 1.83330 -0.00002 -0.00002 0.00001 -0.00002 1.83329 R38 1.84097 0.00143 -0.00008 0.00430 0.00422 1.84519 R39 1.83490 -0.00050 0.00021 -0.00097 -0.00077 1.83413 A1 1.81118 -0.00172 0.00507 0.00198 0.00703 1.81821 A2 1.84586 0.00250 0.00141 0.00782 0.00921 1.85507 A3 1.93539 0.00046 -0.00146 -0.00441 -0.00585 1.92954 A4 1.71415 -0.00096 -0.00704 0.00160 -0.00547 1.70869 A5 2.11457 -0.00083 -0.00186 0.00082 -0.00105 2.11352 A6 2.01132 0.00071 0.00406 -0.00560 -0.00151 2.00981 A7 2.15631 -0.00814 -0.00247 0.00146 -0.00101 2.15529 A8 1.93832 -0.00859 -0.00470 0.00371 -0.00098 1.93734 A9 1.93341 0.00392 0.00033 0.00651 0.00689 1.94031 A10 1.86237 0.00206 0.00165 -0.00312 -0.00151 1.86086 A11 1.94272 -0.00047 -0.00149 0.00124 -0.00022 1.94251 A12 1.89206 0.00433 0.00375 -0.00633 -0.00260 1.88945 A13 1.89209 -0.00094 0.00077 -0.00270 -0.00193 1.89016 A14 1.93851 -0.00297 -0.00322 0.00311 -0.00010 1.93841 A15 1.96433 0.00156 0.00080 0.00005 0.00087 1.96520 A16 1.88677 0.00059 0.00149 0.00063 0.00210 1.88887 A17 1.85964 0.00099 0.00039 0.00025 0.00060 1.86023 A18 1.88586 0.00067 0.00122 -0.00327 -0.00205 1.88381 A19 1.92758 -0.00090 -0.00070 -0.00093 -0.00162 1.92596 A20 1.91260 -0.00069 0.00140 -0.00375 -0.00245 1.91015 A21 1.92102 -0.00069 -0.00238 -0.00165 -0.00402 1.91700 A22 1.83025 -0.00002 -0.00014 -0.00411 -0.00428 1.82597 A23 1.90257 0.00063 0.00210 0.00167 0.00378 1.90635 A24 2.01859 0.00017 0.00006 0.00092 0.00099 2.01958 A25 1.84289 0.00067 0.00117 0.00369 0.00485 1.84774 A26 1.94756 -0.00075 -0.00072 -0.00053 -0.00126 1.94631 A27 2.17706 0.00100 0.00230 0.00006 0.00233 2.17939 A28 2.24725 -0.00024 -0.00136 0.00208 0.00070 2.24796 A29 1.84629 -0.00065 -0.00044 -0.00081 -0.00124 1.84505 A30 2.19031 -0.00011 -0.00036 -0.00002 -0.00040 2.18991 A31 1.83977 0.00014 0.00048 -0.00036 0.00013 1.83991 A32 2.25311 -0.00003 -0.00012 0.00038 0.00026 2.25337 A33 1.96516 0.00013 0.00007 0.00160 0.00168 1.96684 A34 2.15842 -0.00059 -0.00001 -0.00302 -0.00305 2.15537 A35 2.09195 -0.00124 -0.00023 -0.00156 -0.00181 2.09014 A36 2.03242 0.00182 0.00021 0.00423 0.00442 2.03684 A37 2.20346 0.00118 0.00052 0.00163 0.00216 2.20562 A38 2.07760 0.00130 0.00156 0.00172 0.00331 2.08091 A39 2.00021 -0.00249 -0.00247 -0.00322 -0.00567 1.99454 A40 2.09138 -0.00177 -0.00138 0.00020 -0.00114 2.09024 A41 1.90394 0.00054 -0.00031 0.00208 0.00179 1.90573 A42 2.28755 0.00124 0.00174 -0.00232 -0.00054 2.28701 A43 2.08175 -0.00123 -0.00015 -0.00266 -0.00282 2.07893 A44 1.93891 -0.00068 -0.00070 0.00022 -0.00045 1.93846 A45 2.26231 0.00192 0.00087 0.00244 0.00330 2.26561 A46 1.82630 0.00043 -0.00009 0.00074 0.00068 1.82698 A47 1.97302 0.00076 0.00078 -0.00011 0.00074 1.97376 A48 2.13475 -0.00156 -0.00186 -0.00128 -0.00309 2.13166 A49 2.17521 0.00081 0.00107 0.00132 0.00243 2.17764 A50 1.99879 -0.00184 -0.00828 -0.00054 -0.00795 1.99085 A51 2.07410 -0.00069 -0.00793 0.00060 -0.00649 2.06761 A52 1.99950 0.00102 -0.00895 0.01047 0.00265 2.00215 A53 1.77444 0.00077 0.00024 0.00127 0.00148 1.77592 A54 1.94754 -0.00133 -0.00099 -0.00648 -0.00747 1.94007 A55 1.95490 0.00080 0.00106 0.00591 0.00698 1.96188 A56 1.93785 -0.00015 0.00009 -0.00324 -0.00315 1.93469 A57 1.94952 -0.00042 -0.00075 0.00180 0.00103 1.95054 A58 1.89822 0.00032 0.00032 0.00063 0.00096 1.89918 A59 1.79117 -0.00071 -0.00045 0.00064 0.00016 1.79133 A60 1.95843 0.00004 0.00016 -0.00134 -0.00118 1.95725 A61 1.95050 0.00018 -0.00037 0.00186 0.00151 1.95201 A62 1.86460 0.00026 -0.00007 -0.00209 -0.00215 1.86244 A63 1.96509 -0.00001 -0.00066 0.00125 0.00060 1.96568 A64 1.92888 0.00019 0.00125 -0.00042 0.00083 1.92971 A65 1.89205 0.00015 0.00045 -0.00015 0.00030 1.89236 A66 1.98711 -0.00610 -0.00208 -0.02163 -0.02371 1.96340 A67 1.92928 -0.00342 -0.00279 -0.00922 -0.01202 1.91726 D1 0.75482 0.00022 0.00097 -0.02495 -0.02397 0.73086 D2 -1.03986 0.00106 0.00642 -0.02984 -0.02344 -1.06330 D3 3.05140 -0.00178 0.00134 -0.02543 -0.02409 3.02730 D4 0.85230 -0.00237 0.01166 -0.16180 -0.15016 0.70214 D5 2.74665 -0.00043 0.01205 -0.15259 -0.14048 2.60616 D6 -1.33379 -0.00083 0.01040 -0.15813 -0.14777 -1.48156 D7 -1.85409 -0.00190 0.01670 0.02280 0.03952 -1.81457 D8 2.56337 -0.00033 0.01339 0.01830 0.03172 2.59509 D9 0.29030 0.00100 0.01857 0.01939 0.03792 0.32822 D10 -1.96489 0.00446 -0.01634 0.07349 0.05715 -1.90774 D11 0.20340 0.00050 -0.02131 0.08248 0.06118 0.26458 D12 2.25954 0.00270 -0.01923 0.08093 0.06170 2.32124 D13 1.07055 -0.00057 -0.00670 0.04056 0.03386 1.10440 D14 -3.12923 -0.00031 -0.00789 0.04307 0.03514 -3.09409 D15 -0.99558 -0.00003 -0.00721 0.04236 0.03513 -0.96045 D16 -1.09245 0.00095 -0.00276 0.02852 0.02579 -1.06667 D17 0.99096 0.00121 -0.00396 0.03102 0.02707 1.01802 D18 3.12461 0.00149 -0.00327 0.03032 0.02705 -3.13152 D19 3.11121 -0.00035 -0.00519 0.03509 0.02992 3.14113 D20 -1.08857 -0.00009 -0.00638 0.03759 0.03121 -1.05736 D21 1.04508 0.00020 -0.00570 0.03689 0.03119 1.07628 D22 2.19576 0.00137 -0.00187 0.02371 0.02184 2.21760 D23 0.05078 0.00059 -0.00117 0.02161 0.02044 0.07122 D24 -2.02075 0.00077 -0.00119 0.02427 0.02308 -1.99767 D25 -1.76707 0.00131 0.00329 -0.01779 -0.01450 -1.78157 D26 2.52066 0.00139 0.00356 -0.01514 -0.01158 2.50908 D27 0.34270 0.00096 0.00206 -0.01499 -0.01294 0.32977 D28 0.36166 -0.00077 0.00004 -0.01373 -0.01369 0.34797 D29 -1.63380 -0.00069 0.00030 -0.01108 -0.01077 -1.64457 D30 2.47143 -0.00111 -0.00120 -0.01093 -0.01212 2.45930 D31 2.40568 0.00013 0.00134 -0.01797 -0.01664 2.38904 D32 0.41022 0.00020 0.00160 -0.01532 -0.01372 0.39650 D33 -1.76774 -0.00022 0.00011 -0.01517 -0.01507 -1.78281 D34 -2.62934 0.00022 0.00344 -0.01791 -0.01447 -2.64380 D35 -0.44730 0.00001 0.00206 -0.02035 -0.01826 -0.46556 D36 1.64025 -0.00056 0.00219 -0.02238 -0.02019 1.62006 D37 -1.89219 -0.00071 0.00026 -0.00790 -0.00765 -1.89984 D38 1.05492 0.00007 0.00426 0.00224 0.00650 1.06142 D39 2.32129 -0.00028 0.00217 -0.00196 0.00022 2.32151 D40 -1.01479 0.00050 0.00617 0.00819 0.01438 -1.00041 D41 0.15879 0.00006 0.00217 -0.00471 -0.00254 0.15625 D42 3.10590 0.00084 0.00617 0.00544 0.01161 3.11752 D43 0.65696 0.00002 -0.00214 0.01201 0.00987 0.66683 D44 -1.40968 0.00036 -0.00194 0.01798 0.01604 -1.39364 D45 2.74062 0.00034 -0.00239 0.01761 0.01522 2.75584 D46 2.77616 -0.00077 -0.00521 0.00751 0.00230 2.77846 D47 0.70952 -0.00043 -0.00501 0.01348 0.00847 0.71799 D48 -1.42337 -0.00045 -0.00546 0.01310 0.00765 -1.41572 D49 -1.40024 -0.00035 -0.00419 0.01271 0.00853 -1.39171 D50 2.81630 -0.00000 -0.00398 0.01868 0.01470 2.83100 D51 0.68342 -0.00002 -0.00443 0.01830 0.01388 0.69730 D52 -0.13343 0.00062 0.00136 0.01501 0.01634 -0.11709 D53 3.00895 0.00060 0.00077 0.01353 0.01426 3.02321 D54 -3.11776 -0.00000 -0.00173 0.00654 0.00480 -3.11296 D55 0.02461 -0.00002 -0.00231 0.00506 0.00273 0.02734 D56 -3.00681 -0.00047 0.00272 -0.01949 -0.01679 -3.02359 D57 0.15554 -0.00118 -0.00562 -0.01569 -0.02134 0.13421 D58 -0.03101 0.00033 0.00638 -0.01082 -0.00445 -0.03546 D59 3.13134 -0.00037 -0.00196 -0.00702 -0.00900 3.12234 D60 -3.10377 -0.00025 -0.00120 -0.00502 -0.00622 -3.10999 D61 0.03684 -0.00023 -0.00047 -0.00317 -0.00364 0.03320 D62 3.10877 -0.00005 -0.00086 0.00195 0.00108 3.10985 D63 -0.01232 -0.00030 -0.00207 0.00162 -0.00044 -0.01276 D64 -0.03200 -0.00007 -0.00148 0.00039 -0.00109 -0.03309 D65 3.13010 -0.00032 -0.00268 0.00006 -0.00262 3.12748 D66 -0.01558 0.00030 0.00005 0.00673 0.00677 -0.00881 D67 3.09482 -0.00010 -0.00086 -0.00681 -0.00763 3.08719 D68 -0.00854 -0.00007 0.00247 -0.00822 -0.00575 -0.01429 D69 3.06279 -0.00025 -0.00359 -0.00601 -0.00956 3.05323 D70 -3.11992 0.00037 0.00336 0.00498 0.00834 -3.11157 D71 -0.04859 0.00019 -0.00269 0.00720 0.00453 -0.04406 D72 0.10533 0.00176 0.00249 0.03660 0.03942 0.14475 D73 2.55932 0.00001 -0.03097 0.05550 0.02422 2.58353 D74 -3.06525 0.00135 0.00164 0.02390 0.02585 -3.03940 D75 -0.61127 -0.00040 -0.03183 0.04280 0.01065 -0.60062 D76 3.13102 0.00046 0.00225 0.00312 0.00541 3.13644 D77 0.01386 -0.00023 -0.00398 0.00449 0.00051 0.01437 D78 0.05699 0.00050 0.00787 0.00083 0.00876 0.06576 D79 -3.06017 -0.00019 0.00165 0.00219 0.00386 -3.05631 D80 0.00426 0.00030 0.00330 -0.00077 0.00255 0.00680 D81 3.12101 0.00056 0.00475 -0.00042 0.00433 3.12534 D82 -3.10923 -0.00044 -0.00388 0.00074 -0.00309 -3.11232 D83 0.00752 -0.00018 -0.00244 0.00109 -0.00131 0.00622 D84 -0.00610 0.00049 0.00580 -0.00799 -0.00219 -0.00830 D85 -3.12447 0.00027 0.00445 -0.00829 -0.00383 -3.12830 D86 0.02286 -0.00050 -0.00746 0.01154 0.00410 0.02696 D87 -3.14005 0.00019 0.00115 0.00760 0.00871 -3.13134 D88 -0.60697 0.00073 0.00148 0.00018 0.00167 -0.60531 D89 1.45593 0.00055 0.00142 -0.00190 -0.00048 1.45545 D90 -2.70669 0.00096 0.00252 -0.00307 -0.00054 -2.70723 D91 1.46660 -0.00046 0.00050 -0.00809 -0.00758 1.45902 D92 -2.75368 -0.00064 0.00044 -0.01017 -0.00973 -2.76341 D93 -0.63311 -0.00024 0.00154 -0.01133 -0.00979 -0.64290 D94 -2.69444 -0.00046 0.00045 -0.00831 -0.00786 -2.70230 D95 -0.63154 -0.00064 0.00039 -0.01039 -0.01001 -0.64155 D96 1.48903 -0.00023 0.00149 -0.01156 -0.01007 1.47896 D97 -1.12290 -0.00022 0.00135 0.00162 0.00295 -1.11994 D98 -3.07293 0.00047 0.00185 0.00268 0.00454 -3.06839 D99 1.06694 0.00020 0.00195 0.00274 0.00469 1.07162 Item Value Threshold Converged? Maximum Force 0.008589 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.239873 0.001800 NO RMS Displacement 0.043541 0.001200 NO Predicted change in Energy=-9.641853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.496439 -0.678972 0.687501 2 8 0 -0.133823 0.416415 1.828096 3 6 0 1.159581 0.533573 2.426810 4 6 0 1.135752 0.059506 3.878533 5 8 0 0.805923 -1.339436 3.960633 6 6 0 1.808796 -2.024524 4.740248 7 7 0 1.908976 -3.399374 4.310295 8 6 0 1.477805 -4.488349 5.041184 9 7 0 1.016970 -4.447979 6.315323 10 6 0 0.709204 -5.637169 6.780813 11 7 0 0.832165 -6.793794 6.048081 12 6 0 1.287941 -6.897536 4.684126 13 8 0 1.355372 -7.988694 4.151534 14 6 0 1.622049 -5.582550 4.194559 15 7 0 2.112140 -5.196227 2.963921 16 6 0 2.252535 -3.899099 3.055446 17 1 0 2.611382 -3.260028 2.260344 18 1 0 0.649784 -7.685012 6.495567 19 7 0 0.288456 -5.771995 8.079535 20 1 0 0.122189 -4.893670 8.552490 21 1 0 -0.376507 -6.502020 8.297432 22 6 0 3.071418 -1.183134 4.568904 23 6 0 2.505347 0.233524 4.584779 24 8 0 2.360764 0.601653 5.953759 25 1 0 1.939502 1.474640 5.993664 26 1 0 3.149019 0.952101 4.057576 27 1 0 3.561494 -1.396145 3.613667 28 1 0 3.789834 -1.341167 5.376380 29 1 0 1.489922 -2.060621 5.784891 30 1 0 0.357693 0.622023 4.410633 31 1 0 1.915447 -0.005197 1.844566 32 1 0 1.413821 1.599946 2.417858 33 8 0 0.216891 -2.016461 1.189000 34 1 0 0.138950 -2.142095 2.154172 35 8 0 0.474248 -0.366178 -0.566244 36 1 0 -0.026753 0.079901 -1.267698 37 8 0 -1.940319 -0.652905 0.384576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.622443 0.000000 3 C 2.690328 1.430063 0.000000 4 C 3.659520 2.437929 1.527354 0.000000 5 O 3.584097 2.917850 2.446600 1.439640 0.000000 6 C 4.852770 4.267620 3.509606 2.353448 1.443226 7 N 5.129449 4.989448 4.424611 3.570454 2.362697 8 C 6.112574 6.080953 5.670619 4.706563 3.396273 9 N 6.940332 6.717281 6.321134 5.125375 3.905400 10 C 7.947689 7.866765 7.565597 6.407595 5.141331 11 N 8.239664 8.410025 8.179922 7.194916 5.840219 12 C 7.604444 7.979487 7.767454 7.005182 5.625679 13 O 8.298239 8.846577 8.697244 8.055823 6.674652 14 C 6.390034 6.683623 6.383242 5.671785 4.327217 15 N 5.691429 6.151114 5.833221 5.423336 4.192192 16 C 4.851108 5.081807 4.608505 4.194667 3.076350 17 H 4.335233 4.608604 4.065323 3.976848 3.136773 18 H 9.172353 9.382561 9.184761 8.189175 6.834955 19 N 9.010945 8.806545 8.513070 7.236901 6.072949 20 H 8.944520 8.572049 8.249552 6.885284 5.846813 21 H 9.582971 9.475017 9.291036 8.054018 6.845308 22 C 5.296138 4.510450 3.345261 2.401576 2.350934 23 C 5.003214 3.820729 2.560848 1.550760 2.398292 24 O 6.126752 4.824767 3.726506 2.470049 3.187148 25 H 6.223120 4.771841 3.770455 2.668782 3.652018 26 H 5.225626 4.004321 2.606228 2.209530 3.278816 27 H 5.054069 4.486536 3.301761 2.841355 2.777908 28 H 6.387193 5.574451 4.374111 3.354039 3.302737 29 H 5.642515 4.942518 4.256252 2.873077 2.077470 30 H 4.035325 2.636923 2.141589 1.097694 2.061730 31 H 2.758617 2.092256 1.095725 2.179250 2.736599 32 H 3.440451 2.035625 1.096298 2.140993 3.374857 33 O 1.596628 2.539751 2.987225 3.519593 2.913292 34 H 2.166928 2.593590 2.876669 2.968852 2.086244 35 O 1.616152 2.591345 3.199626 4.513849 4.642182 36 H 2.149255 3.115870 3.906737 5.275939 5.481178 37 O 1.475545 2.547670 3.897157 4.709297 4.560850 6 7 8 9 10 6 C 0.000000 7 N 1.443990 0.000000 8 C 2.504107 1.380571 0.000000 9 N 2.996829 2.432156 1.355517 0.000000 10 C 4.292344 3.542689 2.221901 1.313612 0.000000 11 N 5.040850 3.962513 2.597262 2.368210 1.374698 12 C 4.901091 3.572475 2.442892 2.955429 2.513873 13 O 6.010283 4.625316 3.613708 4.163312 3.586128 14 C 3.604470 2.204990 1.390991 2.480123 2.743169 15 N 3.647884 2.254480 2.284403 3.604326 4.090394 16 C 2.559198 1.393702 2.211465 3.529119 4.391027 17 H 2.884534 2.171426 3.244510 4.516218 5.450112 18 H 6.038674 4.972693 3.608255 3.262775 2.068467 19 N 5.244599 4.739471 3.506262 2.322972 1.371818 20 H 5.060616 4.839602 3.785663 2.450345 2.009034 21 H 6.121853 5.545008 4.253997 3.176416 2.055935 22 C 1.526928 2.515922 3.699607 4.234376 5.505545 23 C 2.368150 3.691740 4.853889 5.208312 6.520256 24 O 2.945180 4.348943 5.246002 5.237871 6.506503 25 H 3.719177 5.156614 6.056205 6.002661 7.260239 26 H 3.335046 4.531765 5.775719 6.229278 7.535728 27 H 2.176234 2.688686 3.992655 4.804918 6.012709 28 H 2.190012 2.985026 3.919514 4.268802 5.469768 29 H 1.092823 2.035263 2.539116 2.490887 3.793822 30 H 3.036207 4.311401 5.269549 5.455951 6.702149 31 H 3.531859 4.195271 5.523454 6.366572 7.585557 32 H 4.322764 5.368398 6.629727 7.205909 8.479841 33 O 3.891733 3.810260 4.747574 5.729886 6.679841 34 H 3.080584 3.059838 3.953768 4.837685 5.826366 35 O 5.717515 5.919405 7.031548 8.019452 9.045319 36 H 6.625199 6.853204 7.933133 8.893439 9.899751 37 O 5.908391 6.145847 6.933845 7.636878 8.530810 11 12 13 14 15 11 N 0.000000 12 C 1.441828 0.000000 13 O 2.301831 1.216071 0.000000 14 C 2.350866 1.442391 2.421259 0.000000 15 N 3.701702 2.555947 3.127458 1.379821 0.000000 16 C 4.399155 3.545936 4.327943 2.128167 1.307909 17 H 5.477232 4.567021 5.245421 3.180264 2.119700 18 H 1.013793 2.075736 2.466692 3.265009 4.561257 19 N 2.338054 3.714110 4.634788 4.111861 5.461396 20 H 3.222825 4.509844 5.519813 4.660010 5.939996 21 H 2.570136 3.997849 4.732661 4.655450 6.028665 22 C 6.219463 5.987358 7.030978 4.647113 4.427313 23 C 7.370481 7.234913 8.313544 5.895694 5.680140 24 O 7.552361 7.681195 8.834755 6.471851 6.528121 25 H 8.342431 8.498985 9.658641 7.289820 7.328684 26 H 8.326392 8.091537 9.119419 6.712083 6.330334 27 H 6.519987 6.048159 6.972659 4.650255 4.118667 28 H 6.239402 6.132856 7.184461 4.907680 4.847278 29 H 4.785900 4.964698 6.150448 3.866600 4.263455 30 H 7.609251 7.581815 8.672194 6.335772 6.246846 31 H 8.057796 7.480722 8.328986 6.059325 5.313985 32 H 9.163609 8.795398 9.744284 7.401911 6.853744 33 O 6.841940 6.098192 6.763158 4.870816 4.105267 34 H 6.105847 5.507728 6.296972 4.266086 3.725170 35 O 9.229932 8.419449 9.007583 7.154944 6.202751 36 H 10.075021 9.264840 9.817361 8.038542 7.093588 37 O 8.801845 8.240341 8.880617 7.176896 6.611900 16 17 18 19 20 16 C 0.000000 17 H 1.081375 0.000000 18 H 5.360632 6.431599 0.000000 19 N 5.710237 6.750478 2.509811 0.000000 20 H 5.978715 6.961032 3.507261 1.011329 0.000000 21 H 6.416032 7.475589 2.387355 1.011233 1.703098 22 C 3.215212 3.139199 7.200747 6.413038 6.191525 23 C 4.413768 4.197517 8.354487 7.293435 6.907264 24 O 5.354317 5.349459 8.478788 7.031129 6.477901 25 H 6.132551 6.066810 9.263612 7.719490 7.099689 26 H 5.034093 4.610978 9.316099 8.341009 7.971134 27 H 2.879195 2.491637 7.505548 7.057253 6.960853 28 H 3.780614 3.844536 7.166371 6.260905 6.013283 29 H 3.378084 3.888275 5.731027 4.525838 4.190044 30 H 5.086011 4.977266 8.569661 7.372184 6.901688 31 H 4.091740 3.354269 9.067153 8.647421 8.491713 32 H 5.599059 5.007825 10.169657 9.363042 9.026022 33 O 3.342423 2.903071 7.776858 7.847843 7.906218 34 H 2.892508 2.715505 7.059220 6.950428 6.964906 35 O 5.362880 4.575075 10.171790 10.198376 10.186925 36 H 6.302157 5.528288 11.000903 11.032444 11.008846 37 O 5.937285 5.570779 9.669715 9.507099 9.431482 21 22 23 24 25 21 H 0.000000 22 C 7.353955 0.000000 23 C 8.213187 1.525650 0.000000 24 O 7.965402 2.368189 1.424967 0.000000 25 H 8.619649 3.221015 1.960996 0.970134 0.000000 26 H 9.271981 2.196977 1.099367 2.083188 2.341883 27 H 7.969659 1.094544 2.171250 3.302875 4.066528 28 H 7.247438 1.092298 2.180869 2.479951 3.425425 29 H 5.433456 2.179389 2.781089 2.806169 3.569842 30 H 8.148511 3.263119 2.189447 2.528625 2.394799 31 H 9.439345 3.185251 2.813136 4.177564 4.405168 32 H 10.169392 3.888466 2.784616 3.794191 3.616411 33 O 8.426279 4.501834 4.672342 5.844112 6.183848 34 H 7.550780 3.917895 4.141407 5.186663 5.573550 35 O 10.813745 5.812267 5.569384 6.856098 6.969072 36 H 11.616184 6.727544 6.378606 7.623773 7.651067 37 O 9.963481 6.550363 6.179920 7.147660 7.144321 26 27 28 29 30 26 H 0.000000 27 H 2.425170 0.000000 28 H 2.721941 1.778291 0.000000 29 H 3.848728 3.073622 2.444195 0.000000 30 H 2.832861 3.869431 4.070181 3.219799 0.000000 31 H 2.708418 2.788176 4.215667 4.464527 3.066709 32 H 2.473720 3.875438 4.800879 4.974179 2.458230 33 O 5.063443 4.177340 5.545818 4.769148 4.166575 34 H 4.717786 3.794783 4.934883 3.874775 3.574887 35 O 5.501996 5.297506 6.874481 6.651289 5.075375 36 H 6.261373 6.235539 7.792916 7.524703 5.717092 37 O 6.478297 6.422568 7.630627 6.550696 4.807852 31 32 33 34 35 31 H 0.000000 32 H 1.776732 0.000000 33 O 2.712940 4.002641 0.000000 34 H 2.796092 3.962033 0.976431 0.000000 35 O 2.831849 3.695038 2.422921 3.266033 0.000000 36 H 3.669546 4.238999 3.238744 4.083372 0.970581 37 O 4.173491 4.523255 2.675807 3.110067 2.610825 36 37 36 H 0.000000 37 O 2.632252 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.512567 -1.585329 -0.585236 2 8 0 3.689803 0.015863 -0.777829 3 6 0 3.283233 0.977913 0.199024 4 6 0 2.061393 1.760132 -0.278522 5 8 0 0.925921 0.891925 -0.450235 6 6 0 -0.197470 1.418732 0.286901 7 7 0 -1.067260 0.339594 0.691910 8 6 0 -2.317668 0.092232 0.161562 9 7 0 -2.970186 0.889362 -0.719477 10 6 0 -4.161881 0.432262 -1.030117 11 7 0 -4.682806 -0.734434 -0.522916 12 6 0 -4.028596 -1.636104 0.392436 13 8 0 -4.606388 -2.637321 0.769991 14 6 0 -2.724712 -1.114356 0.721310 15 7 0 -1.757192 -1.621409 1.564345 16 6 0 -0.782069 -0.751404 1.510930 17 1 0 0.151771 -0.837941 2.049285 18 1 0 -5.638886 -0.987620 -0.745596 19 7 0 -4.974554 1.159758 -1.862101 20 1 0 -4.521868 1.958832 -2.285588 21 1 0 -5.610274 0.662094 -2.471021 22 6 0 0.430064 2.225226 1.421483 23 6 0 1.629167 2.860934 0.724607 24 8 0 1.148115 4.029194 0.065600 25 1 0 1.878139 4.417609 -0.441705 26 1 0 2.437752 3.117352 1.423926 27 1 0 0.754910 1.572246 2.237645 28 1 0 -0.251199 2.978718 1.823035 29 1 0 -0.795189 2.052801 -0.372607 30 1 0 2.297889 2.204265 -1.254098 31 1 0 3.097608 0.502957 1.168856 32 1 0 4.117303 1.680092 0.313663 33 8 0 2.059423 -1.743422 0.057103 34 1 0 1.407143 -1.135077 -0.340217 35 8 0 4.377280 -1.983227 0.720865 36 1 0 5.203250 -2.415170 0.450261 37 8 0 3.880640 -2.299853 -1.822657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3630503 0.1377938 0.1136547 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2235.9895846647 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.52D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.001200 0.001678 0.002332 Ang= 0.36 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) = -1531.25886026 A.U. after 12 cycles NFock= 12 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 -0.004378783 0.005049781 -0.000714058 2 8 -0.001620592 0.000611021 0.001760042 3 6 0.001016428 0.000167191 -0.000940108 4 6 -0.001358626 0.001368590 -0.001267137 5 8 0.000542271 -0.001426362 -0.003734952 6 6 0.000022331 -0.004543183 -0.000088269 7 7 -0.004734255 0.004108465 -0.000537564 8 6 0.000493740 -0.001228885 -0.000784865 9 7 -0.000154070 -0.000211565 0.001557420 10 6 0.000469851 -0.001149612 -0.003396800 11 7 -0.001055034 0.002729503 0.001018555 12 6 0.001311910 0.001215099 0.001137311 13 8 -0.000780816 -0.001098604 0.000472587 14 6 0.000565967 -0.001468734 0.000780111 15 7 -0.000760953 0.003389178 -0.001157486 16 6 0.003362152 -0.003970736 -0.000305181 17 1 -0.000924321 0.000692675 0.000364759 18 1 0.000267743 -0.000764550 -0.001293104 19 7 0.001101996 -0.000563879 0.003085653 20 1 -0.001012038 0.000349312 -0.000957631 21 1 -0.000084756 0.000229565 -0.000306823 22 6 0.001197945 0.000673719 0.001227379 23 6 0.000231960 0.000975586 0.002217293 24 8 -0.000021485 -0.000297112 -0.001094794 25 1 -0.000173582 -0.000035582 0.000160924 26 1 0.000027904 -0.000214652 -0.000450604 27 1 -0.000670071 -0.000546923 -0.000444913 28 1 0.000161136 0.000445293 -0.000250204 29 1 0.000504333 0.000550437 0.000485342 30 1 0.000066107 -0.000012899 0.000346662 31 1 0.000119491 -0.000440156 0.000347403 32 1 0.000342691 -0.000166370 -0.000722441 33 8 0.001965231 -0.005723384 0.000423761 34 1 0.000161176 0.001567278 0.003031521 35 8 0.001849885 0.000950779 -0.000534168 36 1 -0.001010728 -0.000366391 -0.000084559 37 8 0.002957864 -0.000843892 0.000648940 ------------------------------------------------------------------- Cartesian Forces: Max 0.005723384 RMS 0.001665884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009752851 RMS 0.001510466 Search for a local minimum. Step number 22 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 DE= -1.48D-03 DEPred=-9.64D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 1.4336D+00 9.5897D-01 Trust test= 1.54D+00 RLast= 3.20D-01 DXMaxT set to 9.59D-01 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00399 0.00617 0.00717 0.00737 Eigenvalues --- 0.01141 0.01281 0.01368 0.01580 0.01629 Eigenvalues --- 0.01864 0.01898 0.02039 0.02076 0.02190 Eigenvalues --- 0.02335 0.02416 0.02667 0.03017 0.03158 Eigenvalues --- 0.03641 0.03708 0.04140 0.04254 0.04602 Eigenvalues --- 0.04966 0.05267 0.05532 0.05745 0.06053 Eigenvalues --- 0.06249 0.06708 0.06940 0.07554 0.08158 Eigenvalues --- 0.08377 0.09307 0.11605 0.12005 0.13234 Eigenvalues --- 0.13315 0.13878 0.14873 0.15377 0.15972 Eigenvalues --- 0.16018 0.16040 0.16120 0.16162 0.16524 Eigenvalues --- 0.16827 0.18031 0.20042 0.20882 0.21564 Eigenvalues --- 0.21949 0.23624 0.23757 0.24173 0.24683 Eigenvalues --- 0.24916 0.25058 0.25198 0.25663 0.27589 Eigenvalues --- 0.28500 0.29206 0.29860 0.30581 0.31840 Eigenvalues --- 0.33799 0.34101 0.34135 0.34263 0.34316 Eigenvalues --- 0.34348 0.34362 0.34757 0.35930 0.38208 Eigenvalues --- 0.39171 0.40394 0.41061 0.41889 0.43795 Eigenvalues --- 0.44141 0.45014 0.45292 0.46137 0.46458 Eigenvalues --- 0.47116 0.48628 0.49050 0.50062 0.51262 Eigenvalues --- 0.51841 0.52411 0.52899 0.53705 0.55239 Eigenvalues --- 0.59872 0.62234 0.78508 0.92933 1.32759 RFO step: Lambda=-1.96170665D-03 EMin= 1.85329661D-03 Quartic linear search produced a step of 0.95777. Iteration 1 RMS(Cart)= 0.11056829 RMS(Int)= 0.00380843 Iteration 2 RMS(Cart)= 0.00623724 RMS(Int)= 0.00020173 Iteration 3 RMS(Cart)= 0.00003262 RMS(Int)= 0.00020026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06597 -0.00272 0.00587 0.00031 0.00618 3.07216 R2 3.01719 0.00552 -0.00278 0.01136 0.00857 3.02576 R3 3.05409 0.00110 -0.00050 0.00428 0.00377 3.05786 R4 2.78838 -0.00304 -0.00211 -0.00465 -0.00676 2.78161 R5 2.70243 -0.00193 -0.00569 -0.00193 -0.00762 2.69481 R6 2.88628 -0.00279 -0.00162 -0.00267 -0.00429 2.88199 R7 2.07062 0.00011 0.00172 0.00109 0.00281 2.07343 R8 2.07170 -0.00008 -0.00039 -0.00102 -0.00141 2.07029 R9 2.72053 0.00153 0.00516 0.00980 0.01487 2.73539 R10 2.93051 0.00014 0.00150 0.00093 0.00236 2.93287 R11 2.07434 0.00011 -0.00053 -0.00066 -0.00118 2.07316 R12 2.72730 0.00023 0.00334 0.00370 0.00707 2.73437 R13 2.72875 -0.00218 -0.00972 -0.00958 -0.01929 2.70945 R14 2.88548 0.00130 0.00198 0.00601 0.00806 2.89353 R15 2.06514 0.00030 0.00016 0.00086 0.00102 2.06615 R16 2.60890 0.00036 0.00246 0.00124 0.00393 2.61283 R17 2.63371 0.00079 0.00067 0.00137 0.00228 2.63599 R18 2.56156 0.00081 0.00186 0.00263 0.00451 2.56607 R19 2.62859 -0.00012 -0.00052 0.00001 -0.00059 2.62800 R20 2.48237 -0.00078 -0.00085 -0.00207 -0.00293 2.47943 R21 2.59780 -0.00191 0.00249 -0.00185 0.00061 2.59842 R22 2.59236 0.00172 0.00141 -0.00158 -0.00016 2.59220 R23 2.72466 -0.00092 -0.00622 -0.00837 -0.01460 2.71006 R24 1.91579 0.00005 0.00022 0.00025 0.00047 1.91626 R25 2.29804 0.00074 0.00181 0.00282 0.00463 2.30267 R26 2.72572 -0.00022 0.00304 0.00117 0.00422 2.72995 R27 2.60748 0.00132 0.00081 0.00297 0.00349 2.61098 R28 2.47159 -0.00208 -0.00223 -0.00416 -0.00645 2.46514 R29 2.04350 -0.00017 -0.00118 -0.00156 -0.00275 2.04075 R30 1.91113 0.00002 0.00137 -0.00107 0.00030 1.91143 R31 1.91095 -0.00018 0.00104 -0.00205 -0.00102 1.90994 R32 2.88306 0.00082 -0.00017 0.00114 0.00104 2.88410 R33 2.06839 0.00019 0.00106 0.00161 0.00267 2.07106 R34 2.06414 -0.00014 -0.00034 -0.00092 -0.00126 2.06288 R35 2.69280 -0.00096 -0.00014 -0.00111 -0.00125 2.69155 R36 2.07750 0.00009 0.00004 -0.00002 0.00002 2.07752 R37 1.83329 0.00005 -0.00002 0.00018 0.00016 1.83345 R38 1.84519 0.00278 0.00404 0.01096 0.01501 1.86019 R39 1.83413 0.00041 -0.00073 0.00094 0.00020 1.83433 A1 1.81821 -0.00476 0.00674 -0.01369 -0.00703 1.81118 A2 1.85507 0.00098 0.00882 -0.00356 0.00527 1.86034 A3 1.92954 0.00166 -0.00560 0.00684 0.00119 1.93073 A4 1.70869 0.00249 -0.00524 0.02607 0.02083 1.72952 A5 2.11352 -0.00024 -0.00101 -0.01110 -0.01214 2.10138 A6 2.00981 -0.00032 -0.00145 -0.00402 -0.00544 2.00437 A7 2.15529 -0.00975 -0.00097 -0.02089 -0.02187 2.13343 A8 1.93734 -0.00813 -0.00094 -0.02358 -0.02452 1.91282 A9 1.94031 0.00313 0.00660 0.00726 0.01373 1.95403 A10 1.86086 0.00224 -0.00144 0.00601 0.00464 1.86550 A11 1.94251 -0.00061 -0.00021 -0.00476 -0.00498 1.93753 A12 1.88945 0.00466 -0.00249 0.01650 0.01406 1.90351 A13 1.89016 -0.00091 -0.00185 0.00001 -0.00187 1.88829 A14 1.93841 -0.00362 -0.00010 -0.01304 -0.01302 1.92539 A15 1.96520 0.00256 0.00084 0.02000 0.02093 1.98613 A16 1.88887 0.00031 0.00201 -0.00247 -0.00058 1.88829 A17 1.86023 0.00062 0.00057 -0.00209 -0.00170 1.85853 A18 1.88381 0.00094 -0.00197 -0.00028 -0.00224 1.88157 A19 1.92596 -0.00089 -0.00155 -0.00291 -0.00447 1.92148 A20 1.91015 -0.00005 -0.00234 0.00219 -0.00058 1.90957 A21 1.91700 0.00007 -0.00385 0.00575 0.00188 1.91888 A22 1.82597 -0.00045 -0.00410 -0.00658 -0.01079 1.81518 A23 1.90635 0.00024 0.00362 0.00008 0.00368 1.91003 A24 2.01958 0.00018 0.00095 -0.00112 -0.00011 2.01947 A25 1.84774 0.00044 0.00465 0.00506 0.00968 1.85742 A26 1.94631 -0.00047 -0.00120 -0.00309 -0.00432 1.94199 A27 2.17939 0.00062 0.00223 0.00510 0.00561 2.18500 A28 2.24796 -0.00007 0.00067 0.00638 0.00533 2.25328 A29 1.84505 -0.00044 -0.00119 0.00004 -0.00180 1.84325 A30 2.18991 -0.00038 -0.00038 -0.00281 -0.00343 2.18648 A31 1.83991 0.00016 0.00013 -0.00002 0.00049 1.84040 A32 2.25337 0.00022 0.00025 0.00283 0.00293 2.25630 A33 1.96684 -0.00027 0.00161 -0.00058 0.00107 1.96791 A34 2.15537 0.00002 -0.00292 -0.00192 -0.00489 2.15047 A35 2.09014 -0.00081 -0.00174 -0.00485 -0.00661 2.08353 A36 2.03684 0.00080 0.00423 0.00718 0.01140 2.04824 A37 2.20562 0.00066 0.00207 0.00271 0.00476 2.21038 A38 2.08091 0.00113 0.00317 0.01178 0.01496 2.09587 A39 1.99454 -0.00179 -0.00543 -0.01422 -0.01965 1.97489 A40 2.09024 -0.00145 -0.00109 -0.00648 -0.00767 2.08257 A41 1.90573 0.00031 0.00172 0.00364 0.00529 1.91102 A42 2.28701 0.00115 -0.00052 0.00320 0.00258 2.28959 A43 2.07893 -0.00093 -0.00270 -0.00622 -0.00884 2.07009 A44 1.93846 -0.00047 -0.00043 -0.00122 -0.00175 1.93670 A45 2.26561 0.00140 0.00316 0.00760 0.01073 2.27634 A46 1.82698 0.00024 0.00065 0.00136 0.00195 1.82893 A47 1.97376 0.00052 0.00071 0.00044 0.00146 1.97522 A48 2.13166 -0.00112 -0.00296 -0.00750 -0.01080 2.12086 A49 2.17764 0.00061 0.00233 0.00742 0.00941 2.18705 A50 1.99085 -0.00114 -0.00761 -0.00797 -0.01570 1.97514 A51 2.06761 -0.00025 -0.00621 -0.00144 -0.00777 2.05984 A52 2.00215 0.00025 0.00253 0.00993 0.01230 2.01444 A53 1.77592 0.00087 0.00142 0.00432 0.00559 1.78151 A54 1.94007 -0.00110 -0.00716 -0.01559 -0.02275 1.91732 A55 1.96188 0.00042 0.00668 0.00740 0.01413 1.97601 A56 1.93469 -0.00014 -0.00302 0.00190 -0.00112 1.93357 A57 1.95054 -0.00036 0.00098 -0.00072 0.00013 1.95067 A58 1.89918 0.00030 0.00092 0.00247 0.00346 1.90264 A59 1.79133 -0.00058 0.00016 0.00271 0.00269 1.79402 A60 1.95725 -0.00008 -0.00113 -0.00302 -0.00416 1.95309 A61 1.95201 0.00016 0.00145 -0.00111 0.00041 1.95242 A62 1.86244 0.00057 -0.00206 -0.00260 -0.00459 1.85785 A63 1.96568 -0.00024 0.00057 0.00190 0.00250 1.96819 A64 1.92971 0.00013 0.00079 0.00203 0.00280 1.93251 A65 1.89236 0.00029 0.00029 0.00259 0.00288 1.89524 A66 1.96340 -0.00270 -0.02271 -0.02300 -0.04571 1.91769 A67 1.91726 -0.00147 -0.01151 -0.01041 -0.02192 1.89535 D1 0.73086 0.00145 -0.02295 0.00555 -0.01739 0.71346 D2 -1.06330 0.00011 -0.02245 -0.01686 -0.03932 -1.10262 D3 3.02730 -0.00119 -0.02308 -0.01379 -0.03687 2.99044 D4 0.70214 -0.00174 -0.14382 0.04014 -0.10361 0.59853 D5 2.60616 -0.00104 -0.13455 0.04139 -0.09316 2.51300 D6 -1.48156 0.00050 -0.14153 0.05137 -0.09023 -1.57179 D7 -1.81457 -0.00255 0.03785 -0.08188 -0.04398 -1.85855 D8 2.59509 0.00143 0.03038 -0.07552 -0.04517 2.54992 D9 0.32822 0.00010 0.03632 -0.07838 -0.04208 0.28614 D10 -1.90774 0.00537 0.05474 0.01770 0.07250 -1.83524 D11 0.26458 0.00091 0.05859 -0.00046 0.05805 0.32263 D12 2.32124 0.00284 0.05909 0.00707 0.06619 2.38743 D13 1.10440 -0.00130 0.03243 0.01561 0.04823 1.15263 D14 -3.09409 -0.00129 0.03366 0.01742 0.05101 -3.04308 D15 -0.96045 -0.00054 0.03364 0.02505 0.05877 -0.90169 D16 -1.06667 0.00105 0.02470 0.02700 0.05177 -1.01489 D17 1.01802 0.00106 0.02592 0.02881 0.05456 1.07258 D18 -3.13152 0.00182 0.02591 0.03644 0.06231 -3.06921 D19 3.14113 -0.00039 0.02866 0.01945 0.04821 -3.09385 D20 -1.05736 -0.00038 0.02989 0.02126 0.05099 -1.00637 D21 1.07628 0.00037 0.02988 0.02889 0.05874 1.13502 D22 2.21760 0.00171 0.02092 0.03528 0.05621 2.27381 D23 0.07122 0.00034 0.01958 0.01991 0.03948 0.11070 D24 -1.99767 0.00057 0.02210 0.02457 0.04675 -1.95092 D25 -1.78157 0.00187 -0.01389 -0.01135 -0.02525 -1.80682 D26 2.50908 0.00156 -0.01109 -0.00852 -0.01961 2.48947 D27 0.32977 0.00132 -0.01239 -0.00802 -0.02043 0.30933 D28 0.34797 -0.00064 -0.01311 -0.01676 -0.02981 0.31816 D29 -1.64457 -0.00096 -0.01031 -0.01392 -0.02417 -1.66874 D30 2.45930 -0.00119 -0.01161 -0.01343 -0.02499 2.43431 D31 2.38904 0.00036 -0.01594 -0.01979 -0.03574 2.35330 D32 0.39650 0.00005 -0.01314 -0.01696 -0.03010 0.36640 D33 -1.78281 -0.00019 -0.01444 -0.01646 -0.03093 -1.81374 D34 -2.64380 0.00027 -0.01385 -0.01104 -0.02485 -2.66865 D35 -0.46556 0.00025 -0.01749 -0.01320 -0.03058 -0.49614 D36 1.62006 -0.00043 -0.01934 -0.02039 -0.03970 1.58036 D37 -1.89984 -0.00072 -0.00733 -0.02238 -0.02990 -1.92975 D38 1.06142 0.00016 0.00623 0.07320 0.07953 1.14095 D39 2.32151 -0.00031 0.00022 -0.01737 -0.01726 2.30425 D40 -1.00041 0.00058 0.01377 0.07822 0.09217 -0.90823 D41 0.15625 -0.00016 -0.00243 -0.01653 -0.01910 0.13715 D42 3.11752 0.00073 0.01112 0.07906 0.09034 -3.07533 D43 0.66683 -0.00031 0.00945 0.00254 0.01198 0.67881 D44 -1.39364 -0.00014 0.01536 0.00486 0.02021 -1.37343 D45 2.75584 -0.00002 0.01458 0.00776 0.02240 2.77824 D46 2.77846 -0.00043 0.00220 0.00439 0.00658 2.78503 D47 0.71799 -0.00026 0.00811 0.00670 0.01480 0.73279 D48 -1.41572 -0.00015 0.00733 0.00960 0.01700 -1.39872 D49 -1.39171 -0.00009 0.00817 0.00785 0.01600 -1.37571 D50 2.83100 0.00008 0.01408 0.01017 0.02423 2.85523 D51 0.69730 0.00020 0.01329 0.01307 0.02642 0.72372 D52 -0.11709 0.00050 0.01565 0.06627 0.08183 -0.03526 D53 3.02321 0.00057 0.01366 0.06826 0.08187 3.10509 D54 -3.11296 -0.00022 0.00460 -0.01142 -0.00679 -3.11975 D55 0.02734 -0.00015 0.00261 -0.00944 -0.00674 0.02060 D56 -3.02359 -0.00027 -0.01608 -0.06428 -0.08028 -3.10387 D57 0.13421 -0.00110 -0.02044 -0.08725 -0.10747 0.02674 D58 -0.03546 0.00057 -0.00426 0.01736 0.01304 -0.02242 D59 3.12234 -0.00026 -0.00862 -0.00560 -0.01414 3.10819 D60 -3.10999 -0.00010 -0.00595 -0.01081 -0.01669 -3.12668 D61 0.03320 -0.00018 -0.00349 -0.01328 -0.01674 0.01646 D62 3.10985 -0.00002 0.00104 0.00779 0.00875 3.11860 D63 -0.01276 -0.00030 -0.00043 -0.00041 -0.00089 -0.01365 D64 -0.03309 0.00005 -0.00104 0.00987 0.00879 -0.02431 D65 3.12748 -0.00023 -0.00251 0.00167 -0.00085 3.12663 D66 -0.00881 0.00009 0.00649 0.00245 0.00892 0.00011 D67 3.08719 0.00020 -0.00731 0.01373 0.00645 3.09364 D68 -0.01429 0.00015 -0.00551 0.01183 0.00629 -0.00800 D69 3.05323 0.00007 -0.00916 0.01595 0.00676 3.05999 D70 -3.11157 0.00008 0.00799 0.00115 0.00914 -3.10243 D71 -0.04406 0.00000 0.00434 0.00528 0.00961 -0.03444 D72 0.14475 0.00112 0.03775 0.05461 0.09234 0.23709 D73 2.58353 -0.00034 0.02319 0.05920 0.08246 2.66599 D74 -3.03940 0.00121 0.02476 0.06493 0.08962 -2.94978 D75 -0.60062 -0.00025 0.01020 0.06952 0.07975 -0.52088 D76 3.13644 0.00023 0.00518 0.00228 0.00740 -3.13935 D77 0.01437 -0.00027 0.00049 -0.01426 -0.01378 0.00059 D78 0.06576 0.00021 0.00839 -0.00259 0.00575 0.07151 D79 -3.05631 -0.00030 0.00369 -0.01913 -0.01543 -3.07174 D80 0.00680 0.00018 0.00244 0.00405 0.00649 0.01329 D81 3.12534 0.00048 0.00415 0.01386 0.01809 -3.13976 D82 -3.11232 -0.00036 -0.00296 -0.01484 -0.01790 -3.13022 D83 0.00622 -0.00006 -0.00125 -0.00504 -0.00630 -0.00008 D84 -0.00830 0.00063 -0.00210 0.01065 0.00857 0.00028 D85 -3.12830 0.00035 -0.00367 0.00153 -0.00224 -3.13054 D86 0.02696 -0.00073 0.00393 -0.01718 -0.01323 0.01373 D87 -3.13134 0.00010 0.00835 0.00633 0.01495 -3.11640 D88 -0.60531 0.00056 0.00160 0.00638 0.00806 -0.59724 D89 1.45545 0.00044 -0.00046 0.00316 0.00273 1.45818 D90 -2.70723 0.00085 -0.00052 0.00509 0.00463 -2.70260 D91 1.45902 -0.00030 -0.00726 -0.00848 -0.01570 1.44332 D92 -2.76341 -0.00042 -0.00932 -0.01170 -0.02103 -2.78444 D93 -0.64290 -0.00001 -0.00937 -0.00977 -0.01913 -0.66203 D94 -2.70230 -0.00027 -0.00753 -0.00449 -0.01197 -2.71428 D95 -0.64155 -0.00039 -0.00959 -0.00772 -0.01730 -0.65885 D96 1.47896 0.00002 -0.00964 -0.00578 -0.01540 1.46356 D97 -1.11994 -0.00012 0.00283 0.01320 0.01596 -1.10398 D98 -3.06839 0.00029 0.00435 0.01291 0.01732 -3.05107 D99 1.07162 0.00014 0.00449 0.01103 0.01552 1.08714 Item Value Threshold Converged? Maximum Force 0.009753 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.596163 0.001800 NO RMS Displacement 0.111086 0.001200 NO Predicted change in Energy=-1.899526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.578589 -0.652480 0.796951 2 8 0 -0.127719 0.494512 1.857174 3 6 0 1.192180 0.558307 2.393235 4 6 0 1.182562 0.065097 3.836335 5 8 0 0.852388 -1.343450 3.883869 6 6 0 1.821741 -2.037170 4.704124 7 7 0 1.924781 -3.405349 4.287957 8 6 0 1.489178 -4.495415 5.018521 9 7 0 0.933603 -4.438567 6.256265 10 6 0 0.625629 -5.623066 6.729145 11 7 0 0.846103 -6.790813 6.037448 12 6 0 1.418583 -6.915263 4.728470 13 8 0 1.551449 -8.022813 4.238095 14 6 0 1.744005 -5.603621 4.217943 15 7 0 2.305599 -5.224898 3.013705 16 6 0 2.390203 -3.924837 3.079949 17 1 0 2.765691 -3.283066 2.296772 18 1 0 0.655441 -7.685065 6.475903 19 7 0 0.107564 -5.728431 7.994907 20 1 0 -0.193287 -4.841465 8.376858 21 1 0 -0.494331 -6.514635 8.197668 22 6 0 3.096172 -1.200954 4.558797 23 6 0 2.545904 0.222591 4.561058 24 8 0 2.382016 0.589417 5.927522 25 1 0 1.955719 1.460157 5.965022 26 1 0 3.204893 0.934299 4.043529 27 1 0 3.583480 -1.428035 3.603765 28 1 0 3.810120 -1.360238 5.369084 29 1 0 1.474984 -2.054715 5.740894 30 1 0 0.401559 0.611266 4.379743 31 1 0 1.908841 -0.010639 1.787783 32 1 0 1.491557 1.612040 2.377219 33 8 0 0.112686 -1.983243 1.358142 34 1 0 0.132618 -1.960637 2.342053 35 8 0 0.322847 -0.435771 -0.529270 36 1 0 -0.236282 -0.053293 -1.224483 37 8 0 -2.032362 -0.606806 0.570801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625714 0.000000 3 C 2.673902 1.426032 0.000000 4 C 3.585307 2.412118 1.525086 0.000000 5 O 3.471915 2.906236 2.440108 1.447508 0.000000 6 C 4.790089 4.279595 3.531722 2.362442 1.446966 7 N 5.102183 5.032930 4.453903 3.577548 2.358970 8 C 6.071693 6.124365 5.702669 4.721212 3.409959 9 N 6.813611 6.694302 6.321283 5.118695 3.900591 10 C 7.832484 7.856743 7.571689 6.405757 5.144136 11 N 8.195834 8.455707 8.210336 7.208440 5.857619 12 C 7.659504 8.095688 7.833188 7.041097 5.663835 13 O 8.408349 9.001845 8.784543 8.106280 6.725180 14 C 6.450692 6.801751 6.450072 5.709221 4.365277 15 N 5.842905 6.322203 5.922005 5.470099 4.234931 16 C 4.973342 5.231229 4.690993 4.236755 3.110421 17 H 4.511503 4.778616 4.152276 4.010829 3.153049 18 H 9.123080 9.426107 9.214633 8.204279 6.853723 19 N 8.834402 8.743692 8.489888 7.212095 6.056687 20 H 8.668970 8.425154 8.178068 6.825222 5.789343 21 H 9.441534 9.458563 9.303885 8.070072 6.867581 22 C 5.287360 4.535069 3.377846 2.405565 2.347424 23 C 4.969578 3.812243 2.577737 1.552008 2.403969 24 O 6.052293 4.782836 3.729325 2.467117 3.201915 25 H 6.131469 4.706124 3.762178 2.659939 3.661796 26 H 5.231910 4.009971 2.629801 2.210942 3.278401 27 H 5.079617 4.529875 3.336054 2.836889 2.746721 28 H 6.376997 5.592870 4.403420 3.359310 3.309732 29 H 5.534076 4.914316 4.256135 2.864692 2.083763 30 H 3.923538 2.580141 2.138715 1.097068 2.066411 31 H 2.753364 2.099421 1.097213 2.174806 2.699269 32 H 3.451203 2.035036 1.095553 2.148844 3.378380 33 O 1.601164 2.538916 2.948932 3.388476 2.708466 34 H 2.145794 2.516077 2.733198 2.727427 1.810023 35 O 1.618150 2.600682 3.207018 4.477553 4.536528 36 H 2.135976 3.131850 3.937314 5.257282 5.380052 37 O 1.471967 2.548592 3.882838 4.631512 4.454306 6 7 8 9 10 6 C 0.000000 7 N 1.433780 0.000000 8 C 2.500482 1.382648 0.000000 9 N 2.994101 2.433970 1.357905 0.000000 10 C 4.288362 3.544779 2.223410 1.312060 0.000000 11 N 5.032568 3.960508 2.592414 2.364021 1.375022 12 C 4.894785 3.573483 2.438192 2.950150 2.510229 13 O 6.009839 4.632800 3.613237 4.159514 3.580678 14 C 3.600276 2.206803 1.390677 2.483718 2.749050 15 N 3.640501 2.253774 2.284289 3.607615 4.096990 16 C 2.554287 1.394908 2.212570 3.531938 4.394808 17 H 2.870304 2.164926 3.241480 4.513238 5.449899 18 H 6.033090 4.971348 3.604574 3.265787 2.077706 19 N 5.233839 4.737137 3.505433 2.317103 1.371731 20 H 5.041168 4.823665 3.772117 2.434978 1.999120 21 H 6.133248 5.550279 4.256587 3.180895 2.050796 22 C 1.531193 2.510950 3.694218 4.247381 5.510814 23 C 2.377268 3.690844 4.856493 5.215328 6.523785 24 O 2.951198 4.342280 5.242038 5.242767 6.505570 25 H 3.720095 5.146518 6.048335 5.993704 7.247418 26 H 3.343520 4.531112 5.777203 6.238802 7.540834 27 H 2.164615 2.670051 3.974475 4.808421 6.009589 28 H 2.203193 2.984262 3.916504 4.305526 5.492036 29 H 1.093362 2.034098 2.545396 2.498290 3.798838 30 H 3.022640 4.296723 5.260146 5.413430 6.666093 31 H 3.552388 4.216063 5.543194 6.365923 7.587031 32 H 4.340535 5.386353 6.654133 7.208895 8.487394 33 O 3.757575 3.726914 4.648022 5.540228 6.508386 34 H 2.904888 3.014230 3.927955 4.701359 5.736116 35 O 5.674467 5.881349 6.972734 7.901828 8.926606 36 H 6.581763 6.803930 7.853964 8.749906 9.748100 37 O 5.829615 6.108034 6.877844 7.470197 8.375738 11 12 13 14 15 11 N 0.000000 12 C 1.434100 0.000000 13 O 2.291944 1.218518 0.000000 14 C 2.350798 1.444625 2.426926 0.000000 15 N 3.704759 2.566038 3.145823 1.381669 0.000000 16 C 4.398279 3.550256 4.340301 2.128596 1.304494 17 H 5.475561 4.573917 5.263869 3.181151 2.120469 18 H 1.014043 2.056332 2.434068 3.258184 4.556562 19 N 2.346431 3.714425 4.632777 4.118127 5.467840 20 H 3.217627 4.495497 5.504038 4.650865 5.929153 21 H 2.557261 3.981843 4.705107 4.655996 6.031293 22 C 6.204493 5.957887 7.001912 4.618226 4.382287 23 C 7.365928 7.228267 8.311434 5.891139 5.668085 24 O 7.539158 7.660689 8.815583 6.456272 6.504032 25 H 8.325563 8.483233 9.647405 7.279702 7.315917 26 H 8.319673 8.079336 9.110521 6.701419 6.309118 27 H 6.494261 6.005115 6.929835 4.603955 4.049360 28 H 6.222801 6.081788 7.125352 4.858010 4.769381 29 H 4.786863 4.965190 6.154871 3.871238 4.263513 30 H 7.598446 7.602933 8.711465 6.360280 6.289057 31 H 8.072164 7.520760 8.386101 6.100352 5.371108 32 H 9.188135 8.845824 9.813095 7.451024 6.914586 33 O 6.748817 6.114679 6.844017 4.893547 4.249480 34 H 6.123365 5.647744 6.508305 4.403052 3.978487 35 O 9.153258 8.415954 9.044359 7.159776 6.278512 36 H 9.965007 9.233789 9.825934 8.021700 7.153244 37 O 8.741381 8.306135 9.016092 7.247811 6.790616 16 17 18 19 20 16 C 0.000000 17 H 1.079920 0.000000 18 H 5.355485 6.426188 0.000000 19 N 5.711410 6.746421 2.536919 0.000000 20 H 5.964215 6.939135 3.524207 1.011488 0.000000 21 H 6.420174 7.476052 2.378310 1.010695 1.709455 22 C 3.178824 3.092113 7.188613 6.421579 6.217028 23 C 4.406709 4.179106 8.352935 7.290507 6.907109 24 O 5.337343 5.322188 8.470469 7.025840 6.490447 25 H 6.124588 6.050643 9.251314 7.694928 7.081357 26 H 5.020300 4.585872 9.311799 8.342590 7.980276 27 H 2.816436 2.412084 7.481512 7.060986 6.978386 28 H 3.719338 3.771897 7.154054 6.299602 6.098599 29 H 3.378699 3.877725 5.736962 4.521792 4.182990 30 H 5.120586 5.009363 8.560809 7.303944 6.786976 31 H 4.149982 3.420825 9.079995 8.629377 8.436334 32 H 5.653176 5.058849 10.194826 9.346463 8.971181 33 O 3.452751 3.099839 7.680940 7.620571 7.584551 34 H 3.082088 2.946853 7.080335 6.793501 6.695091 35 O 5.428997 4.696923 10.086393 10.035945 9.949655 36 H 6.357312 5.642917 10.878192 10.831554 10.729127 37 O 6.071593 5.758703 9.601889 9.269718 9.069126 21 22 23 24 25 21 H 0.000000 22 C 7.373486 0.000000 23 C 8.237608 1.526199 0.000000 24 O 7.993403 2.364077 1.424305 0.000000 25 H 8.636247 3.218635 1.962397 0.970218 0.000000 26 H 9.296652 2.199234 1.099377 2.084587 2.351403 27 H 7.975335 1.095956 2.171990 3.303555 4.070232 28 H 7.286768 1.091631 2.180940 2.480421 3.427619 29 H 5.459379 2.180484 2.779390 2.801602 3.554668 30 H 8.133734 3.252252 2.186815 2.513624 2.376791 31 H 9.442660 3.241161 2.855048 4.209680 4.428856 32 H 10.191380 3.904742 2.794882 3.800438 3.620890 33 O 8.226852 4.444925 4.587474 5.713814 6.039629 34 H 7.444473 3.778059 3.938835 4.941474 5.305793 35 O 10.666762 5.845106 5.593466 6.854294 6.959644 36 H 11.427705 6.772644 6.425663 7.643280 7.667097 37 O 9.769190 6.523725 6.129484 7.043589 7.019598 26 27 28 29 30 26 H 0.000000 27 H 2.432559 0.000000 28 H 2.718142 1.781099 0.000000 29 H 3.848096 3.066888 2.464428 0.000000 30 H 2.841843 3.858174 4.060039 3.180004 0.000000 31 H 2.767861 2.848020 4.273406 4.471417 3.062176 32 H 2.484239 3.888780 4.812632 4.975910 2.489929 33 O 5.028429 4.171029 5.490611 4.590150 3.993119 34 H 4.551324 3.712685 4.800773 3.655533 3.292294 35 O 5.576179 5.357079 6.914210 6.577488 5.020049 36 H 6.369378 6.308127 7.845802 7.446516 5.679422 37 O 6.470216 6.435136 7.597749 6.413094 4.681422 31 32 33 34 35 31 H 0.000000 32 H 1.776133 0.000000 33 O 2.702208 3.983198 0.000000 34 H 2.695306 3.822561 0.984372 0.000000 35 O 2.839867 3.742605 2.449727 3.256670 0.000000 36 H 3.698258 4.327935 3.242906 4.061308 0.970688 37 O 4.167678 4.539210 2.667530 3.107625 2.605076 36 37 36 H 0.000000 37 O 2.599101 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.475415 -1.599854 -0.605904 2 8 0 3.756483 -0.003026 -0.724595 3 6 0 3.336655 0.919833 0.278222 4 6 0 2.122608 1.697767 -0.218562 5 8 0 0.988650 0.812165 -0.377071 6 6 0 -0.164391 1.384268 0.283916 7 7 0 -1.060059 0.342413 0.693847 8 6 0 -2.305139 0.099759 0.143747 9 7 0 -2.884234 0.834292 -0.840639 10 6 0 -4.077715 0.396431 -1.165265 11 7 0 -4.669737 -0.690652 -0.566561 12 6 0 -4.107884 -1.509497 0.468068 13 8 0 -4.752864 -2.447238 0.903304 14 6 0 -2.791669 -1.020826 0.808246 15 7 0 -1.876688 -1.481938 1.735173 16 6 0 -0.863726 -0.665788 1.637645 17 1 0 0.052810 -0.737997 2.204192 18 1 0 -5.622029 -0.945734 -0.803952 19 7 0 -4.809824 1.073742 -2.107024 20 1 0 -4.262195 1.744222 -2.630156 21 1 0 -5.488219 0.553063 -2.645706 22 6 0 0.435855 2.226537 1.413004 23 6 0 1.667418 2.828549 0.742096 24 8 0 1.218399 3.979373 0.033130 25 1 0 1.962925 4.340660 -0.473304 26 1 0 2.454919 3.097017 1.460705 27 1 0 0.725577 1.577959 2.247586 28 1 0 -0.242445 2.998476 1.781348 29 1 0 -0.717923 2.006928 -0.424135 30 1 0 2.362982 2.114771 -1.204406 31 1 0 3.120918 0.420314 1.231015 32 1 0 4.167216 1.616268 0.437539 33 8 0 1.984105 -1.682563 -0.028945 34 1 0 1.445884 -0.939138 -0.384791 35 8 0 4.283076 -2.115462 0.698029 36 1 0 5.058810 -2.618689 0.402672 37 8 0 3.827308 -2.282937 -1.861394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3643056 0.1367219 0.1152552 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2239.3913727579 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.51D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999923 0.008420 0.004197 0.008051 Ang= 1.42 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) = -1531.25995998 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 0.000175617 -0.003081036 0.000275719 2 8 -0.001595653 0.000518889 -0.002991474 3 6 0.002784562 -0.000432234 0.001630425 4 6 0.000307942 0.000055496 0.000550193 5 8 0.001503130 0.003067977 0.001930982 6 6 0.001580742 0.000575933 0.001822163 7 7 -0.002651885 -0.001874865 -0.000520888 8 6 -0.000209474 0.000365581 0.000807916 9 7 0.000512605 0.001442688 -0.001908021 10 6 0.002164317 -0.002333922 -0.003032278 11 7 -0.001457522 0.001978378 0.004546410 12 6 0.000800926 -0.000182578 -0.004834481 13 8 0.000439294 0.001383313 0.000991831 14 6 -0.000160698 -0.001276184 0.001705547 15 7 -0.000261423 0.000129282 -0.000713225 16 6 0.001213783 -0.000905532 0.000942193 17 1 -0.000211320 0.000361901 -0.000923273 18 1 -0.000437977 -0.000022825 -0.000053355 19 7 0.001280975 -0.000823862 0.000434223 20 1 -0.000944651 -0.000649266 0.000762527 21 1 -0.001195593 0.000816245 0.000565507 22 6 0.000015963 -0.000160291 -0.002348958 23 6 -0.000972427 -0.001048165 0.001990873 24 8 0.000089894 0.000209796 -0.000673074 25 1 0.000017218 0.000032882 0.000046971 26 1 0.000000769 -0.000343382 -0.000395070 27 1 0.000252161 0.000715787 0.000701994 28 1 -0.000299653 -0.000343607 0.000277090 29 1 -0.000556443 0.000318215 -0.000320528 30 1 -0.000045748 0.000168679 0.000267261 31 1 -0.001063457 0.000170995 0.000013968 32 1 0.000023909 0.000190653 0.000005185 33 8 -0.001656836 0.001529959 -0.001082556 34 1 0.002388614 -0.002593807 0.000814776 35 8 0.000610087 0.001153161 0.000746179 36 1 -0.000161130 0.000095844 -0.001031116 37 8 -0.002280617 0.000789900 -0.001001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834481 RMS 0.001362766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006328783 RMS 0.001109440 Search for a local minimum. Step number 23 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -1.10D-03 DEPred=-1.90D-03 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 1.6128D+00 1.3321D+00 Trust test= 5.79D-01 RLast= 4.44D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00399 0.00641 0.00736 0.00860 Eigenvalues --- 0.01141 0.01311 0.01341 0.01581 0.01628 Eigenvalues --- 0.01846 0.01911 0.02038 0.02075 0.02186 Eigenvalues --- 0.02341 0.02415 0.02665 0.03013 0.03189 Eigenvalues --- 0.03620 0.03682 0.04156 0.04289 0.04542 Eigenvalues --- 0.04995 0.05242 0.05517 0.05783 0.06053 Eigenvalues --- 0.06273 0.06746 0.07041 0.07657 0.08194 Eigenvalues --- 0.08438 0.09427 0.11461 0.12087 0.13081 Eigenvalues --- 0.13590 0.14004 0.14808 0.15529 0.15992 Eigenvalues --- 0.16001 0.16061 0.16152 0.16196 0.16739 Eigenvalues --- 0.17079 0.18465 0.20224 0.20995 0.21801 Eigenvalues --- 0.21954 0.23651 0.23746 0.24520 0.24870 Eigenvalues --- 0.25023 0.25086 0.25237 0.26016 0.27614 Eigenvalues --- 0.28742 0.29223 0.30006 0.30581 0.31783 Eigenvalues --- 0.34094 0.34117 0.34147 0.34312 0.34348 Eigenvalues --- 0.34349 0.34375 0.35772 0.36003 0.38187 Eigenvalues --- 0.39137 0.40320 0.41011 0.41874 0.43996 Eigenvalues --- 0.44125 0.45014 0.45298 0.46149 0.46355 Eigenvalues --- 0.47152 0.48456 0.49109 0.50053 0.51209 Eigenvalues --- 0.51796 0.52365 0.52900 0.53772 0.55103 Eigenvalues --- 0.59746 0.62382 0.79315 0.93103 1.32642 RFO step: Lambda=-7.03608699D-04 EMin= 2.24691281D-03 Quartic linear search produced a step of -0.24621. Iteration 1 RMS(Cart)= 0.03038911 RMS(Int)= 0.00047999 Iteration 2 RMS(Cart)= 0.00064192 RMS(Int)= 0.00004656 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00004656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07216 0.00258 -0.00152 0.00350 0.00198 3.07414 R2 3.02576 0.00111 -0.00211 0.00462 0.00251 3.02827 R3 3.05786 0.00065 -0.00093 0.00255 0.00162 3.05948 R4 2.78161 0.00243 0.00166 -0.00019 0.00148 2.78309 R5 2.69481 0.00401 0.00188 0.00370 0.00558 2.70038 R6 2.88199 0.00194 0.00106 0.00065 0.00171 2.88370 R7 2.07343 -0.00079 -0.00069 -0.00089 -0.00158 2.07185 R8 2.07029 0.00019 0.00035 0.00000 0.00035 2.07065 R9 2.73539 -0.00265 -0.00366 -0.00131 -0.00495 2.73045 R10 2.93287 -0.00000 -0.00058 0.00111 0.00055 2.93343 R11 2.07316 0.00025 0.00029 0.00033 0.00062 2.07378 R12 2.73437 -0.00072 -0.00174 0.00069 -0.00106 2.73331 R13 2.70945 0.00180 0.00475 -0.00209 0.00266 2.71211 R14 2.89353 -0.00038 -0.00198 0.00184 -0.00016 2.89337 R15 2.06615 -0.00013 -0.00025 -0.00007 -0.00032 2.06583 R16 2.61283 -0.00085 -0.00097 0.00001 -0.00100 2.61182 R17 2.63599 0.00061 -0.00056 0.00246 0.00185 2.63784 R18 2.56607 -0.00155 -0.00111 -0.00082 -0.00195 2.56412 R19 2.62800 0.00007 0.00015 0.00018 0.00035 2.62834 R20 2.47943 0.00118 0.00072 0.00060 0.00131 2.48075 R21 2.59842 -0.00264 -0.00015 -0.00585 -0.00600 2.59242 R22 2.59220 0.00200 0.00004 0.00627 0.00631 2.59851 R23 2.71006 0.00279 0.00360 0.00296 0.00656 2.71662 R24 1.91626 0.00008 -0.00012 0.00030 0.00019 1.91645 R25 2.30267 -0.00161 -0.00114 -0.00056 -0.00170 2.30096 R26 2.72995 -0.00170 -0.00104 -0.00193 -0.00296 2.72698 R27 2.61098 0.00027 -0.00086 0.00184 0.00104 2.61202 R28 2.46514 -0.00029 0.00159 -0.00249 -0.00089 2.46425 R29 2.04075 0.00081 0.00068 0.00123 0.00191 2.04266 R30 1.91143 -0.00000 -0.00007 0.00102 0.00094 1.91238 R31 1.90994 0.00019 0.00025 0.00125 0.00150 1.91144 R32 2.88410 0.00026 -0.00026 0.00127 0.00100 2.88510 R33 2.07106 -0.00065 -0.00066 -0.00087 -0.00152 2.06953 R34 2.06288 0.00006 0.00031 -0.00019 0.00012 2.06300 R35 2.69155 -0.00055 0.00031 -0.00230 -0.00200 2.68955 R36 2.07752 -0.00004 -0.00000 0.00023 0.00023 2.07775 R37 1.83345 0.00002 -0.00004 0.00002 -0.00002 1.83343 R38 1.86019 0.00080 -0.00369 0.00387 0.00018 1.86037 R39 1.83433 0.00087 -0.00005 0.00127 0.00122 1.83555 A1 1.81118 0.00417 0.00173 0.00652 0.00825 1.81942 A2 1.86034 -0.00261 -0.00130 -0.00430 -0.00560 1.85474 A3 1.93073 -0.00081 -0.00029 -0.00276 -0.00310 1.92763 A4 1.72952 -0.00167 -0.00513 -0.00244 -0.00756 1.72196 A5 2.10138 0.00072 0.00299 0.00570 0.00868 2.11005 A6 2.00437 0.00009 0.00134 -0.00289 -0.00156 2.00281 A7 2.13343 0.00394 0.00538 -0.00106 0.00432 2.13775 A8 1.91282 0.00322 0.00604 -0.00383 0.00221 1.91503 A9 1.95403 -0.00229 -0.00338 -0.00412 -0.00746 1.94657 A10 1.86550 -0.00024 -0.00114 0.00365 0.00249 1.86799 A11 1.93753 0.00099 0.00123 0.00063 0.00185 1.93939 A12 1.90351 -0.00219 -0.00346 0.00314 -0.00034 1.90317 A13 1.88829 0.00038 0.00046 0.00091 0.00138 1.88968 A14 1.92539 0.00066 0.00321 -0.00812 -0.00494 1.92045 A15 1.98613 0.00023 -0.00515 0.00614 0.00095 1.98708 A16 1.88829 -0.00005 0.00014 0.00506 0.00523 1.89352 A17 1.85853 -0.00078 0.00042 -0.00322 -0.00277 1.85577 A18 1.88157 -0.00022 0.00055 0.00012 0.00068 1.88225 A19 1.92148 0.00014 0.00110 -0.00046 0.00064 1.92212 A20 1.90957 0.00165 0.00014 0.00429 0.00452 1.91409 A21 1.91888 -0.00033 -0.00046 -0.00340 -0.00385 1.91503 A22 1.81518 -0.00072 0.00266 -0.00565 -0.00296 1.81221 A23 1.91003 0.00006 -0.00091 -0.00099 -0.00189 1.90815 A24 2.01947 0.00101 0.00003 0.00369 0.00369 2.02316 A25 1.85742 -0.00006 -0.00238 0.00565 0.00326 1.86068 A26 1.94199 0.00001 0.00106 0.00012 0.00118 1.94317 A27 2.18500 0.00008 -0.00138 0.00151 0.00049 2.18549 A28 2.25328 -0.00005 -0.00131 0.00178 0.00082 2.25410 A29 1.84325 -0.00001 0.00044 -0.00105 -0.00047 1.84277 A30 2.18648 -0.00037 0.00084 -0.00191 -0.00102 2.18546 A31 1.84040 0.00014 -0.00012 0.00079 0.00059 1.84099 A32 2.25630 0.00023 -0.00072 0.00113 0.00043 2.25673 A33 1.96791 -0.00034 -0.00026 -0.00109 -0.00137 1.96654 A34 2.15047 0.00050 0.00121 0.00067 0.00188 2.15235 A35 2.08353 0.00057 0.00163 0.00029 0.00192 2.08545 A36 2.04824 -0.00106 -0.00281 -0.00098 -0.00379 2.04445 A37 2.21038 -0.00046 -0.00117 0.00067 -0.00047 2.20991 A38 2.09587 0.00015 -0.00368 0.00387 0.00017 2.09604 A39 1.97489 0.00032 0.00484 -0.00459 0.00023 1.97512 A40 2.08257 0.00011 0.00189 -0.00242 -0.00060 2.08197 A41 1.91102 -0.00038 -0.00130 -0.00047 -0.00180 1.90922 A42 2.28959 0.00027 -0.00064 0.00292 0.00221 2.29180 A43 2.07009 0.00044 0.00218 -0.00077 0.00140 2.07150 A44 1.93670 0.00004 0.00043 -0.00063 -0.00018 1.93652 A45 2.27634 -0.00049 -0.00264 0.00140 -0.00125 2.27509 A46 1.82893 -0.00023 -0.00048 0.00022 -0.00025 1.82868 A47 1.97522 0.00006 -0.00036 0.00080 0.00037 1.97559 A48 2.12086 0.00017 0.00266 -0.00174 0.00098 2.12184 A49 2.18705 -0.00024 -0.00232 0.00083 -0.00142 2.18563 A50 1.97514 0.00106 0.00387 -0.00749 -0.00375 1.97139 A51 2.05984 0.00056 0.00191 -0.00687 -0.00508 2.05476 A52 2.01444 -0.00162 -0.00303 -0.01127 -0.01447 1.99997 A53 1.78151 -0.00038 -0.00138 0.00048 -0.00087 1.78064 A54 1.91732 0.00082 0.00560 0.00014 0.00574 1.92306 A55 1.97601 -0.00046 -0.00348 0.00089 -0.00260 1.97340 A56 1.93357 -0.00040 0.00028 -0.00275 -0.00247 1.93110 A57 1.95067 0.00051 -0.00003 0.00024 0.00024 1.95091 A58 1.90264 -0.00010 -0.00085 0.00085 -0.00002 1.90262 A59 1.79402 0.00004 -0.00066 0.00080 0.00017 1.79419 A60 1.95309 0.00007 0.00102 0.00096 0.00198 1.95508 A61 1.95242 -0.00016 -0.00010 -0.00278 -0.00291 1.94951 A62 1.85785 0.00046 0.00113 0.00257 0.00369 1.86154 A63 1.96819 -0.00042 -0.00062 -0.00456 -0.00519 1.96300 A64 1.93251 0.00003 -0.00069 0.00297 0.00230 1.93480 A65 1.89524 0.00009 -0.00071 0.00152 0.00082 1.89605 A66 1.91769 0.00633 0.01125 0.01343 0.02468 1.94238 A67 1.89535 0.00095 0.00540 -0.00147 0.00392 1.89927 D1 0.71346 -0.00292 0.00428 -0.03391 -0.02963 0.68383 D2 -1.10262 -0.00178 0.00968 -0.03224 -0.02254 -1.12515 D3 2.99044 0.00038 0.00908 -0.02399 -0.01493 2.97551 D4 0.59853 0.00122 0.02551 -0.08136 -0.05583 0.54271 D5 2.51300 -0.00101 0.02294 -0.08502 -0.06209 2.45091 D6 -1.57179 -0.00185 0.02222 -0.08733 -0.06514 -1.63694 D7 -1.85855 0.00188 0.01083 0.02064 0.03146 -1.82708 D8 2.54992 -0.00132 0.01112 0.01563 0.02676 2.57668 D9 0.28614 -0.00104 0.01036 0.01201 0.02237 0.30851 D10 -1.83524 -0.00348 -0.01785 0.00479 -0.01308 -1.84832 D11 0.32263 -0.00148 -0.01429 -0.00003 -0.01430 0.30833 D12 2.38743 -0.00246 -0.01630 0.00104 -0.01527 2.37215 D13 1.15263 -0.00036 -0.01187 -0.00103 -0.01296 1.13968 D14 -3.04308 -0.00073 -0.01256 -0.00684 -0.01940 -3.06247 D15 -0.90169 -0.00044 -0.01447 0.00042 -0.01406 -0.91575 D16 -1.01489 -0.00041 -0.01275 0.00649 -0.00628 -1.02118 D17 1.07258 -0.00077 -0.01343 0.00067 -0.01272 1.05986 D18 -3.06921 -0.00048 -0.01534 0.00794 -0.00738 -3.07660 D19 -3.09385 -0.00009 -0.01187 0.00299 -0.00890 -3.10275 D20 -1.00637 -0.00046 -0.01256 -0.00282 -0.01534 -1.02171 D21 1.13502 -0.00016 -0.01446 0.00445 -0.01001 1.12501 D22 2.27381 -0.00044 -0.01384 0.00992 -0.00391 2.26990 D23 0.11070 -0.00062 -0.00972 0.00939 -0.00034 0.11036 D24 -1.95092 -0.00027 -0.01151 0.01154 0.00002 -1.95090 D25 -1.80682 0.00037 0.00622 0.00339 0.00961 -1.79721 D26 2.48947 -0.00021 0.00483 -0.00043 0.00440 2.49386 D27 0.30933 -0.00019 0.00503 -0.00297 0.00207 0.31140 D28 0.31816 0.00080 0.00734 -0.00526 0.00207 0.32023 D29 -1.66874 0.00022 0.00595 -0.00908 -0.00315 -1.67189 D30 2.43431 0.00024 0.00615 -0.01162 -0.00547 2.42884 D31 2.35330 0.00018 0.00880 -0.00714 0.00166 2.35496 D32 0.36640 -0.00041 0.00741 -0.01097 -0.00356 0.36284 D33 -1.81374 -0.00038 0.00761 -0.01350 -0.00588 -1.81962 D34 -2.66865 -0.00037 0.00612 -0.00786 -0.00176 -2.67041 D35 -0.49614 0.00021 0.00753 -0.00877 -0.00126 -0.49740 D36 1.58036 -0.00014 0.00978 -0.01216 -0.00239 1.57796 D37 -1.92975 -0.00050 0.00736 -0.02703 -0.01963 -1.94938 D38 1.14095 -0.00018 -0.01958 0.02094 0.00134 1.14229 D39 2.30425 0.00001 0.00425 -0.01969 -0.01541 2.28884 D40 -0.90823 0.00033 -0.02269 0.02828 0.00556 -0.90267 D41 0.13715 -0.00064 0.00470 -0.02679 -0.02207 0.11508 D42 -3.07533 -0.00032 -0.02224 0.02119 -0.00109 -3.07643 D43 0.67881 -0.00025 -0.00295 0.00408 0.00113 0.67994 D44 -1.37343 0.00004 -0.00498 0.00692 0.00195 -1.37148 D45 2.77824 -0.00011 -0.00552 0.00511 -0.00042 2.77782 D46 2.78503 -0.00060 -0.00162 -0.00205 -0.00367 2.78136 D47 0.73279 -0.00030 -0.00364 0.00079 -0.00285 0.72994 D48 -1.39872 -0.00046 -0.00419 -0.00102 -0.00522 -1.40394 D49 -1.37571 0.00008 -0.00394 0.00841 0.00447 -1.37124 D50 2.85523 0.00038 -0.00596 0.01125 0.00529 2.86052 D51 0.72372 0.00023 -0.00651 0.00944 0.00292 0.72664 D52 -0.03526 -0.00002 -0.02015 0.02991 0.00977 -0.02549 D53 3.10509 0.00010 -0.02016 0.03341 0.01326 3.11835 D54 -3.11975 -0.00027 0.00167 -0.00881 -0.00715 -3.12690 D55 0.02060 -0.00016 0.00166 -0.00530 -0.00366 0.01693 D56 -3.10387 0.00002 0.01977 -0.03627 -0.01652 -3.12040 D57 0.02674 -0.00051 0.02646 -0.04775 -0.02134 0.00540 D58 -0.02242 0.00029 -0.00321 0.00449 0.00129 -0.02114 D59 3.10819 -0.00023 0.00348 -0.00699 -0.00353 3.10466 D60 -3.12668 0.00014 0.00411 0.00007 0.00417 -3.12251 D61 0.01646 -0.00001 0.00412 -0.00429 -0.00018 0.01629 D62 3.11860 0.00006 -0.00215 0.00431 0.00217 3.12077 D63 -0.01365 -0.00002 0.00022 0.00469 0.00492 -0.00873 D64 -0.02431 0.00018 -0.00216 0.00801 0.00586 -0.01845 D65 3.12663 0.00010 0.00021 0.00838 0.00860 3.13523 D66 0.00011 -0.00017 -0.00220 -0.00176 -0.00396 -0.00385 D67 3.09364 0.00003 -0.00159 -0.00218 -0.00377 3.08987 D68 -0.00800 0.00018 -0.00155 0.00403 0.00249 -0.00551 D69 3.05999 0.00025 -0.00166 0.00295 0.00130 3.06129 D70 -3.10243 -0.00006 -0.00225 0.00441 0.00216 -3.10027 D71 -0.03444 0.00001 -0.00237 0.00333 0.00097 -0.03347 D72 0.23709 -0.00001 -0.02273 0.02157 -0.00122 0.23587 D73 2.66599 -0.00068 -0.02030 -0.01614 -0.03639 2.62960 D74 -2.94978 0.00022 -0.02207 0.02122 -0.00090 -2.95068 D75 -0.52088 -0.00044 -0.01963 -0.01650 -0.03607 -0.55695 D76 -3.13935 -0.00034 -0.00182 -0.01570 -0.01748 3.12636 D77 0.00059 0.00001 0.00339 -0.00034 0.00305 0.00364 D78 0.07151 -0.00041 -0.00142 -0.01498 -0.01636 0.05515 D79 -3.07174 -0.00005 0.00380 0.00039 0.00417 -3.06757 D80 0.01329 -0.00017 -0.00160 -0.00487 -0.00647 0.00683 D81 -3.13976 -0.00007 -0.00445 -0.00535 -0.00982 3.13360 D82 -3.13022 0.00024 0.00441 0.01292 0.01737 -3.11285 D83 -0.00008 0.00034 0.00155 0.01244 0.01401 0.01393 D84 0.00028 0.00019 -0.00211 -0.00201 -0.00412 -0.00385 D85 -3.13054 0.00009 0.00055 -0.00155 -0.00098 -3.13152 D86 0.01373 -0.00030 0.00326 -0.00157 0.00169 0.01542 D87 -3.11640 0.00025 -0.00368 0.01044 0.00670 -3.10970 D88 -0.59724 -0.00059 -0.00198 -0.00089 -0.00290 -0.60014 D89 1.45818 -0.00030 -0.00067 0.00161 0.00093 1.45911 D90 -2.70260 -0.00021 -0.00114 0.00428 0.00312 -2.69948 D91 1.44332 -0.00001 0.00387 -0.00167 0.00219 1.44551 D92 -2.78444 0.00028 0.00518 0.00083 0.00602 -2.77842 D93 -0.66203 0.00037 0.00471 0.00350 0.00820 -0.65383 D94 -2.71428 -0.00006 0.00295 -0.00235 0.00059 -2.71369 D95 -0.65885 0.00023 0.00426 0.00015 0.00442 -0.65443 D96 1.46356 0.00032 0.00379 0.00282 0.00660 1.47016 D97 -1.10398 0.00014 -0.00393 0.00297 -0.00095 -1.10493 D98 -3.05107 -0.00020 -0.00426 0.00015 -0.00413 -3.05520 D99 1.08714 0.00001 -0.00382 0.00231 -0.00151 1.08563 Item Value Threshold Converged? Maximum Force 0.006329 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.252451 0.001800 NO RMS Displacement 0.030400 0.001200 NO Predicted change in Energy=-4.937289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.564201 -0.663627 0.779298 2 8 0 -0.130029 0.479540 1.852155 3 6 0 1.187917 0.558055 2.398820 4 6 0 1.175379 0.071484 3.845104 5 8 0 0.841875 -1.333616 3.891753 6 6 0 1.806910 -2.036190 4.708567 7 7 0 1.895344 -3.404526 4.284781 8 6 0 1.471081 -4.495540 5.019587 9 7 0 0.932760 -4.439461 6.263843 10 6 0 0.637199 -5.626048 6.741318 11 7 0 0.848553 -6.791149 6.048616 12 6 0 1.402587 -6.915064 4.727893 13 8 0 1.546701 -8.023041 4.243940 14 6 0 1.720352 -5.603543 4.216664 15 7 0 2.273868 -5.223910 3.008345 16 6 0 2.353987 -3.923960 3.073034 17 1 0 2.717718 -3.281628 2.283403 18 1 0 0.667128 -7.685649 6.490698 19 7 0 0.139883 -5.737068 8.018491 20 1 0 -0.156480 -4.850034 8.405089 21 1 0 -0.480838 -6.510835 8.216237 22 6 0 3.084890 -1.205965 4.560990 23 6 0 2.540311 0.220311 4.569296 24 8 0 2.382383 0.588788 5.934918 25 1 0 1.963274 1.462944 5.973696 26 1 0 3.202534 0.926052 4.047491 27 1 0 3.571417 -1.427926 3.605282 28 1 0 3.798530 -1.371768 5.370325 29 1 0 1.460329 -2.051911 5.745246 30 1 0 0.396849 0.620181 4.390174 31 1 0 1.907519 -0.009689 1.797259 32 1 0 1.481050 1.613675 2.379271 33 8 0 0.171794 -1.989784 1.296596 34 1 0 0.266209 -1.987072 2.276520 35 8 0 0.320054 -0.396957 -0.550425 36 1 0 -0.246112 0.009647 -1.226899 37 8 0 -2.021197 -0.641766 0.565577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.626763 0.000000 3 C 2.680537 1.428982 0.000000 4 C 3.600791 2.417115 1.525990 0.000000 5 O 3.480418 2.896911 2.434546 1.444890 0.000000 6 C 4.790120 4.270798 3.528199 2.363618 1.446405 7 N 5.084319 5.010565 4.445148 3.576913 2.356466 8 C 6.066793 6.111268 5.699774 4.724887 3.415504 9 N 6.824812 6.692465 6.322869 5.124235 3.909136 10 C 7.849501 7.859437 7.576523 6.414013 5.156247 11 N 8.204152 8.451676 8.212611 7.215124 5.868285 12 C 7.651152 8.080776 7.830592 7.045764 5.671515 13 O 8.403608 8.990325 8.784555 8.112847 6.735668 14 C 6.437192 6.783709 6.446187 5.713229 4.371449 15 N 5.815451 6.296415 5.914552 5.472481 4.238561 16 C 4.940326 5.201124 4.680036 4.236600 3.109126 17 H 4.459513 4.737301 4.134825 4.007628 3.146479 18 H 9.134826 9.424534 9.218098 8.211613 6.865375 19 N 8.868002 8.760295 8.503390 7.226942 6.075619 20 H 8.708900 8.446657 8.193296 6.840223 5.807935 21 H 9.460700 9.459912 9.305712 8.073214 6.874178 22 C 5.283105 4.529284 3.374204 2.406367 2.344204 23 C 4.978295 3.818477 2.579536 1.552302 2.399674 24 O 6.068881 4.795112 3.732516 2.468154 3.200520 25 H 6.155665 4.726109 3.768255 2.662301 3.662345 26 H 5.234162 4.015575 2.629109 2.209209 3.271554 27 H 5.066920 4.518028 3.328775 2.836678 2.746154 28 H 6.372788 5.589136 4.401063 3.360089 3.305971 29 H 5.539557 4.908527 4.252610 2.863659 2.081795 30 H 3.950975 2.595943 2.143628 1.097396 2.064896 31 H 2.751959 2.096177 1.096374 2.176302 2.697274 32 H 3.453849 2.039532 1.095739 2.149524 3.373822 33 O 1.602492 2.548981 2.956161 3.427959 2.759421 34 H 2.163969 2.534022 2.709645 2.743119 1.835040 35 O 1.619007 2.596770 3.219205 4.502410 4.569746 36 H 2.139931 3.116865 3.937388 5.267796 5.402654 37 O 1.472750 2.547376 3.885713 4.634881 4.442892 6 7 8 9 10 6 C 0.000000 7 N 1.435186 0.000000 8 C 2.501583 1.382118 0.000000 9 N 2.993115 2.431943 1.356874 0.000000 10 C 4.288051 3.542974 2.222109 1.312755 0.000000 11 N 5.032277 3.959306 2.591576 2.363017 1.371848 12 C 4.895637 3.572539 2.438006 2.951015 2.510232 13 O 6.010489 4.631836 3.612563 4.159204 3.579060 14 C 3.602148 2.207020 1.390860 2.483209 2.747291 15 N 3.642851 2.254491 2.284750 3.607242 4.095790 16 C 2.556939 1.395885 2.212531 3.530848 4.393265 17 H 2.874388 2.167237 3.242590 4.513376 5.449576 18 H 6.032535 4.970171 3.603790 3.264928 2.075009 19 N 5.237469 4.739514 3.508120 2.321902 1.375070 20 H 5.043501 4.824564 3.773095 2.437201 2.000064 21 H 6.128621 5.545426 4.253231 3.178158 2.051399 22 C 1.531106 2.514952 3.692695 4.241093 5.502923 23 C 2.376777 3.692746 4.856466 5.212407 6.520692 24 O 2.953916 4.348186 5.245827 5.243367 6.505393 25 H 3.724103 5.152603 6.054429 5.998711 7.252691 26 H 3.340609 4.529786 5.773782 6.233204 7.534432 27 H 2.168112 2.679158 3.977679 4.806226 6.005713 28 H 2.201348 2.988751 3.911265 4.292057 5.474718 29 H 1.093193 2.037588 2.549122 2.499534 3.800547 30 H 3.024227 4.295912 5.265048 5.421975 6.678399 31 H 3.548597 4.208661 5.540463 6.365800 7.589528 32 H 4.342041 5.383767 6.655364 7.213250 8.494300 33 O 3.783821 3.728453 4.672003 5.590485 6.563841 34 H 2.879413 2.948960 3.907498 4.728345 5.771845 35 O 5.705683 5.908149 7.010583 7.946792 8.978502 36 H 6.605308 6.827958 7.890756 8.791787 9.799682 37 O 5.810610 6.066680 6.847320 7.457787 8.369583 11 12 13 14 15 11 N 0.000000 12 C 1.437574 0.000000 13 O 2.293867 1.217618 0.000000 14 C 2.350849 1.443058 2.425875 0.000000 15 N 3.705538 2.564367 3.144932 1.382221 0.000000 16 C 4.397863 3.548299 4.338801 2.128469 1.304023 17 H 5.476071 4.572413 5.262698 3.181749 2.120143 18 H 1.014141 2.059656 2.436268 3.258171 4.557253 19 N 2.343865 3.716198 4.631635 4.119417 5.469807 20 H 3.214184 4.496311 5.503087 4.651148 5.930533 21 H 2.558209 3.984876 4.709228 4.654568 6.030483 22 C 6.197461 5.954143 6.995647 4.617274 4.383190 23 C 7.362812 7.227249 8.309390 5.891855 5.669841 24 O 7.538504 7.663205 8.815973 6.460313 6.508769 25 H 8.329362 8.488664 9.651399 7.285699 7.321462 26 H 8.312697 8.073776 9.103112 6.697843 6.305893 27 H 6.492152 6.006060 6.928413 4.608254 4.055794 28 H 6.207426 6.073005 7.111886 4.853625 4.768915 29 H 4.788182 4.968762 6.157579 3.875341 4.267793 30 H 7.608040 7.609565 8.720598 6.365257 6.291745 31 H 8.073639 7.518496 8.386313 6.097520 5.365542 32 H 9.192672 8.846557 9.815681 7.451276 6.912081 33 O 6.789168 6.127563 6.854006 4.897354 4.219996 34 H 6.135714 5.620114 6.476366 4.354027 3.878580 35 O 9.203931 8.456846 9.091081 7.196840 6.307274 36 H 10.019093 9.280591 9.882729 8.062707 7.188720 37 O 8.724340 8.270517 8.985738 7.207556 6.738750 16 17 18 19 20 16 C 0.000000 17 H 1.080930 0.000000 18 H 5.355018 6.426636 0.000000 19 N 5.713769 6.750234 2.531621 0.000000 20 H 5.965809 6.942331 3.519082 1.011988 0.000000 21 H 6.417218 7.473758 2.382331 1.011491 1.702684 22 C 3.183666 3.103320 7.180227 6.415472 6.209897 23 C 4.410045 4.185732 8.348939 7.290361 6.906112 24 O 5.343789 5.331616 8.468607 7.027556 6.490637 25 H 6.130680 6.057922 9.254407 7.703643 7.089339 26 H 5.019185 4.588205 9.303706 8.339415 7.977143 27 H 2.827651 2.431538 7.477942 7.058367 6.974682 28 H 3.725310 3.787454 7.136246 6.281268 6.078670 29 H 3.382885 3.882988 5.737933 4.526765 4.185491 30 H 5.120006 5.004901 8.571584 7.324297 6.808008 31 H 4.141069 3.405634 9.082252 8.638932 8.447039 32 H 5.648781 5.050003 10.200183 9.361248 8.987298 33 O 3.414489 3.020659 7.724437 7.695909 7.669385 34 H 2.957158 2.772331 7.098859 6.859202 6.777505 35 O 5.450329 4.701138 10.140163 10.098295 10.012903 36 H 6.381473 5.651459 10.936767 10.892702 10.788871 37 O 6.016841 5.690090 9.589079 9.283227 9.090910 21 22 23 24 25 21 H 0.000000 22 C 7.363213 0.000000 23 C 8.230178 1.526728 0.000000 24 O 7.987935 2.366925 1.423249 0.000000 25 H 8.636193 3.221310 1.962001 0.970208 0.000000 26 H 9.287248 2.196137 1.099496 2.085372 2.352507 27 H 7.969796 1.095150 2.170066 3.302748 4.068494 28 H 7.267889 1.091694 2.181623 2.483550 3.430425 29 H 5.454900 2.181121 2.777086 2.803471 3.557998 30 H 8.140054 3.254159 2.187786 2.515862 2.381487 31 H 9.443116 3.233495 2.852633 4.207599 4.428813 32 H 10.194451 3.909293 2.803517 3.808598 3.629759 33 O 8.291396 4.444859 4.604884 5.748893 6.083256 34 H 7.503515 3.711320 3.911636 4.949457 5.334019 35 O 10.717989 5.867314 5.614455 6.876377 6.980227 36 H 11.478004 6.787705 6.434625 7.650882 7.670856 37 O 9.764798 6.507978 6.130277 7.052347 7.039430 26 27 28 29 30 26 H 0.000000 27 H 2.423394 0.000000 28 H 2.717550 1.780481 0.000000 29 H 3.845246 3.070098 2.463807 0.000000 30 H 2.843037 3.858585 4.062018 3.179195 0.000000 31 H 2.759750 2.837058 4.265910 4.467354 3.066280 32 H 2.493850 3.888968 4.819750 4.976619 2.491236 33 O 5.025426 4.147668 5.489119 4.631919 4.053738 34 H 4.499404 3.605919 4.735770 3.669085 3.358924 35 O 5.585685 5.376259 6.935801 6.608674 5.044798 36 H 6.368056 6.323773 7.860712 7.468116 5.686621 37 O 6.470637 6.413672 7.582067 6.398321 4.697552 31 32 33 34 35 31 H 0.000000 32 H 1.776492 0.000000 33 O 2.680332 3.983875 0.000000 34 H 2.614122 3.801549 0.984465 0.000000 35 O 2.860357 3.738138 2.443474 3.243915 0.000000 36 H 3.712684 4.308185 3.246598 4.064887 0.971332 37 O 4.165498 4.543373 2.675958 3.157436 2.605158 36 37 36 H 0.000000 37 O 2.605424 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.477764 -1.595043 -0.606842 2 8 0 3.744981 0.004515 -0.734778 3 6 0 3.331501 0.934336 0.268445 4 6 0 2.117264 1.716735 -0.223618 5 8 0 0.989492 0.828568 -0.387924 6 6 0 -0.168042 1.382970 0.279039 7 7 0 -1.052876 0.324206 0.673813 8 6 0 -2.303507 0.088002 0.134943 9 7 0 -2.894690 0.838189 -0.828816 10 6 0 -4.093617 0.405369 -1.142771 11 7 0 -4.676222 -0.690461 -0.558226 12 6 0 -4.098912 -1.529790 0.456101 13 8 0 -4.744793 -2.464131 0.894779 14 6 0 -2.781981 -1.042512 0.788772 15 7 0 -1.858439 -1.512524 1.703482 16 6 0 -0.847155 -0.695166 1.604971 17 1 0 0.077027 -0.777032 2.159582 18 1 0 -5.631843 -0.941142 -0.787200 19 7 0 -4.844684 1.099625 -2.061860 20 1 0 -4.304111 1.780711 -2.579568 21 1 0 -5.507696 0.576982 -2.618971 22 6 0 0.428941 2.215496 1.416932 23 6 0 1.654419 2.834436 0.749090 24 8 0 1.200378 3.991224 0.055312 25 1 0 1.943220 4.364088 -0.445150 26 1 0 2.440465 3.095108 1.472328 27 1 0 0.728129 1.564155 2.244938 28 1 0 -0.255477 2.978014 1.793676 29 1 0 -0.724384 2.009786 -0.422854 30 1 0 2.353906 2.145052 -1.205872 31 1 0 3.118867 0.432015 1.219495 32 1 0 4.164574 1.628599 0.425388 33 8 0 2.011528 -1.700104 0.031198 34 1 0 1.446301 -0.942971 -0.245282 35 8 0 4.336127 -2.097540 0.670613 36 1 0 5.122498 -2.571117 0.353072 37 8 0 3.801908 -2.273670 -1.873092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3645518 0.1367126 0.1148725 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2238.4684061449 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.48D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.002791 -0.001065 -0.001390 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) = -1531.26033909 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.001047378 -0.001571220 0.000414994 2 8 -0.000249746 -0.000134012 -0.001042381 3 6 0.000802089 0.000041328 0.000992191 4 6 0.000586736 -0.000052921 0.000260332 5 8 -0.000318013 0.000218993 -0.000648808 6 6 0.001424797 0.000921766 0.000620732 7 7 -0.001738984 -0.001381984 -0.000366646 8 6 -0.000105205 0.000521994 0.000403059 9 7 0.000085239 0.000602078 -0.000731629 10 6 0.000558647 -0.001141205 -0.000650253 11 7 -0.001119644 0.000514300 0.001675864 12 6 0.002581257 -0.000292570 -0.001539040 13 8 -0.000613048 0.000739611 0.000061055 14 6 -0.000009180 -0.000588706 0.000677108 15 7 -0.001262343 -0.000193484 -0.000506367 16 6 0.001556265 0.000078545 0.000748048 17 1 -0.000106108 0.000070853 -0.000316584 18 1 -0.000206979 0.000063476 0.000000181 19 7 0.000954328 0.000032630 -0.000382512 20 1 -0.000479359 -0.000419915 0.000440010 21 1 -0.000562782 0.000549458 0.000167138 22 6 -0.000021409 -0.000018131 -0.000774031 23 6 -0.000295409 -0.000404000 0.000816437 24 8 0.000043947 0.000022748 -0.000446754 25 1 0.000017425 0.000010122 -0.000011392 26 1 0.000053288 -0.000017019 -0.000051317 27 1 0.000197486 0.000135484 0.000262645 28 1 -0.000100402 -0.000132538 0.000183032 29 1 -0.000235016 -0.000101548 -0.000199737 30 1 0.000066227 0.000169869 -0.000157749 31 1 -0.000158791 0.000068482 0.000217556 32 1 -0.000181381 0.000076162 -0.000280009 33 8 -0.000370492 0.001555406 0.000055450 34 1 -0.000987390 -0.000631958 0.001078699 35 8 0.000016349 0.001279974 -0.000110068 36 1 0.000028655 -0.000191978 -0.000446738 37 8 -0.000898431 -0.000400088 -0.000412514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581257 RMS 0.000685453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343832 RMS 0.000483601 Search for a local minimum. Step number 24 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 24 DE= -3.79D-04 DEPred=-4.94D-04 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 2.2403D+00 4.8087D-01 Trust test= 7.68D-01 RLast= 1.60D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 0 1 1 1 1 -1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00394 0.00645 0.00737 0.00786 Eigenvalues --- 0.00970 0.01313 0.01332 0.01582 0.01626 Eigenvalues --- 0.01864 0.01912 0.02035 0.02073 0.02190 Eigenvalues --- 0.02338 0.02415 0.02784 0.03202 0.03485 Eigenvalues --- 0.03633 0.03703 0.04178 0.04464 0.04520 Eigenvalues --- 0.05065 0.05446 0.05531 0.05809 0.06042 Eigenvalues --- 0.06293 0.06741 0.07005 0.07661 0.08194 Eigenvalues --- 0.08503 0.09370 0.11470 0.12118 0.12959 Eigenvalues --- 0.13630 0.13987 0.15003 0.15617 0.15984 Eigenvalues --- 0.16000 0.16057 0.16136 0.16200 0.16741 Eigenvalues --- 0.17366 0.17893 0.20017 0.20503 0.21546 Eigenvalues --- 0.22187 0.23654 0.23819 0.24251 0.24929 Eigenvalues --- 0.25071 0.25098 0.25299 0.26077 0.27608 Eigenvalues --- 0.29021 0.29913 0.30486 0.31301 0.31785 Eigenvalues --- 0.34027 0.34103 0.34148 0.34288 0.34316 Eigenvalues --- 0.34349 0.34364 0.35174 0.35939 0.38199 Eigenvalues --- 0.39161 0.40283 0.41336 0.41953 0.43195 Eigenvalues --- 0.44085 0.45014 0.45293 0.46124 0.46424 Eigenvalues --- 0.47141 0.48431 0.49846 0.50261 0.51225 Eigenvalues --- 0.51804 0.52270 0.52899 0.53729 0.54335 Eigenvalues --- 0.59737 0.62247 0.78903 0.93004 1.33631 RFO step: Lambda=-3.95396564D-04 EMin= 2.73209070D-03 Quartic linear search produced a step of -0.18491. Iteration 1 RMS(Cart)= 0.03177207 RMS(Int)= 0.00094903 Iteration 2 RMS(Cart)= 0.00104965 RMS(Int)= 0.00004080 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00004079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07414 -0.00010 -0.00037 -0.00254 -0.00290 3.07123 R2 3.02827 -0.00102 -0.00046 0.00688 0.00642 3.03469 R3 3.05948 0.00066 -0.00030 0.00112 0.00082 3.06030 R4 2.78309 0.00094 -0.00027 0.00019 -0.00008 2.78301 R5 2.70038 0.00148 -0.00103 0.00695 0.00591 2.70630 R6 2.88370 -0.00042 -0.00032 -0.00116 -0.00147 2.88223 R7 2.07185 -0.00026 0.00029 -0.00170 -0.00140 2.07044 R8 2.07065 0.00003 -0.00006 0.00010 0.00003 2.07068 R9 2.73045 -0.00010 0.00091 -0.00396 -0.00305 2.72740 R10 2.93343 0.00002 -0.00010 0.00042 0.00032 2.93374 R11 2.07378 -0.00004 -0.00011 0.00061 0.00050 2.07428 R12 2.73331 0.00052 0.00020 -0.00298 -0.00278 2.73052 R13 2.71211 0.00088 -0.00049 0.00146 0.00097 2.71308 R14 2.89337 -0.00026 0.00003 0.00234 0.00237 2.89574 R15 2.06583 -0.00011 0.00006 0.00008 0.00014 2.06597 R16 2.61182 -0.00056 0.00019 -0.00189 -0.00167 2.61016 R17 2.63784 0.00010 -0.00034 0.00025 -0.00005 2.63779 R18 2.56412 -0.00069 0.00036 -0.00098 -0.00062 2.56350 R19 2.62834 0.00012 -0.00006 0.00145 0.00136 2.62971 R20 2.48075 0.00044 -0.00024 0.00104 0.00079 2.48154 R21 2.59242 -0.00071 0.00111 -0.00600 -0.00490 2.58752 R22 2.59851 0.00023 -0.00117 0.00497 0.00381 2.60231 R23 2.71662 0.00147 -0.00121 0.00591 0.00469 2.72131 R24 1.91645 -0.00002 -0.00003 0.00013 0.00009 1.91654 R25 2.30096 -0.00077 0.00031 -0.00083 -0.00051 2.30045 R26 2.72698 -0.00081 0.00055 -0.00351 -0.00296 2.72403 R27 2.61202 -0.00008 -0.00019 0.00147 0.00122 2.61324 R28 2.46425 0.00012 0.00016 -0.00084 -0.00069 2.46356 R29 2.04266 0.00024 -0.00035 0.00072 0.00037 2.04303 R30 1.91238 -0.00006 -0.00017 0.00057 0.00040 1.91278 R31 1.91144 -0.00004 -0.00028 0.00061 0.00034 1.91178 R32 2.88510 -0.00003 -0.00018 0.00048 0.00029 2.88539 R33 2.06953 -0.00017 0.00028 -0.00086 -0.00058 2.06896 R34 2.06300 0.00009 -0.00002 0.00014 0.00012 2.06313 R35 2.68955 -0.00044 0.00037 -0.00263 -0.00226 2.68729 R36 2.07775 0.00005 -0.00004 0.00061 0.00057 2.07832 R37 1.83343 0.00000 0.00000 -0.00005 -0.00005 1.83338 R38 1.86037 0.00098 -0.00003 0.00080 0.00076 1.86113 R39 1.83555 0.00021 -0.00023 0.00061 0.00038 1.83594 A1 1.81942 -0.00119 -0.00152 0.00703 0.00551 1.82494 A2 1.85474 -0.00143 0.00104 -0.00994 -0.00889 1.84585 A3 1.92763 0.00153 0.00057 0.00773 0.00833 1.93596 A4 1.72196 0.00234 0.00140 -0.00093 0.00047 1.72244 A5 2.11005 -0.00108 -0.00160 -0.00761 -0.00922 2.10083 A6 2.00281 -0.00039 0.00029 0.00237 0.00266 2.00546 A7 2.13775 -0.00086 -0.00080 -0.00514 -0.00594 2.13181 A8 1.91503 0.00149 -0.00041 -0.00695 -0.00738 1.90765 A9 1.94657 -0.00032 0.00138 -0.00187 -0.00054 1.94603 A10 1.86799 -0.00078 -0.00046 0.00244 0.00200 1.87000 A11 1.93939 -0.00111 -0.00034 -0.00472 -0.00509 1.93430 A12 1.90317 0.00062 0.00006 0.01039 0.01047 1.91364 A13 1.88968 0.00012 -0.00026 0.00148 0.00123 1.89090 A14 1.92045 -0.00066 0.00091 -0.01020 -0.00928 1.91117 A15 1.98708 0.00042 -0.00018 0.00550 0.00532 1.99240 A16 1.89352 0.00004 -0.00097 0.00233 0.00136 1.89488 A17 1.85577 0.00004 0.00051 -0.00093 -0.00041 1.85535 A18 1.88225 0.00030 -0.00013 0.00339 0.00326 1.88551 A19 1.92212 -0.00014 -0.00012 -0.00028 -0.00041 1.92171 A20 1.91409 -0.00017 -0.00084 0.00359 0.00274 1.91684 A21 1.91503 -0.00004 0.00071 -0.00479 -0.00408 1.91095 A22 1.81221 0.00010 0.00055 -0.00028 0.00026 1.81247 A23 1.90815 -0.00013 0.00035 0.00160 0.00195 1.91010 A24 2.02316 0.00010 -0.00068 0.00174 0.00106 2.02422 A25 1.86068 -0.00011 -0.00060 0.00117 0.00057 1.86125 A26 1.94317 0.00007 -0.00022 0.00044 0.00022 1.94339 A27 2.18549 -0.00009 -0.00009 0.00238 0.00198 2.18747 A28 2.25410 -0.00007 -0.00015 -0.00064 -0.00110 2.25300 A29 1.84277 0.00016 0.00009 0.00001 -0.00006 1.84272 A30 2.18546 -0.00011 0.00019 -0.00112 -0.00095 2.18451 A31 1.84099 0.00001 -0.00011 0.00077 0.00070 1.84169 A32 2.25673 0.00010 -0.00008 0.00035 0.00025 2.25698 A33 1.96654 -0.00012 0.00025 -0.00093 -0.00068 1.96586 A34 2.15235 0.00022 -0.00035 0.00121 0.00085 2.15320 A35 2.08545 -0.00013 -0.00035 -0.00143 -0.00178 2.08367 A36 2.04445 -0.00009 0.00070 0.00023 0.00093 2.04538 A37 2.20991 -0.00030 0.00009 -0.00000 0.00007 2.20997 A38 2.09604 0.00006 -0.00003 0.00404 0.00401 2.10005 A39 1.97512 0.00024 -0.00004 -0.00418 -0.00421 1.97091 A40 2.08197 0.00014 0.00011 -0.00293 -0.00284 2.07913 A41 1.90922 -0.00023 0.00033 -0.00096 -0.00066 1.90856 A42 2.29180 0.00010 -0.00041 0.00411 0.00368 2.29549 A43 2.07150 0.00032 -0.00026 0.00044 0.00020 2.07169 A44 1.93652 0.00002 0.00003 -0.00105 -0.00106 1.93546 A45 2.27509 -0.00034 0.00023 0.00067 0.00092 2.27601 A46 1.82868 -0.00006 0.00005 -0.00020 -0.00021 1.82847 A47 1.97559 -0.00012 -0.00007 0.00090 0.00078 1.97637 A48 2.12184 0.00016 -0.00018 -0.00262 -0.00293 2.11891 A49 2.18563 -0.00005 0.00026 0.00131 0.00144 2.18706 A50 1.97139 0.00070 0.00069 -0.00480 -0.00419 1.96720 A51 2.05476 0.00011 0.00094 -0.00610 -0.00524 2.04951 A52 1.99997 -0.00084 0.00268 -0.01414 -0.01158 1.98840 A53 1.78064 -0.00003 0.00016 -0.00053 -0.00037 1.78027 A54 1.92306 0.00015 -0.00106 0.00141 0.00035 1.92341 A55 1.97340 -0.00012 0.00048 -0.00050 -0.00002 1.97339 A56 1.93110 -0.00004 0.00046 -0.00035 0.00011 1.93120 A57 1.95091 0.00007 -0.00004 -0.00054 -0.00059 1.95032 A58 1.90262 -0.00004 0.00000 0.00048 0.00048 1.90310 A59 1.79419 0.00011 -0.00003 0.00002 -0.00002 1.79417 A60 1.95508 -0.00016 -0.00037 0.00079 0.00043 1.95550 A61 1.94951 0.00008 0.00054 -0.00161 -0.00107 1.94844 A62 1.86154 0.00026 -0.00068 0.00199 0.00131 1.86285 A63 1.96300 -0.00026 0.00096 -0.00360 -0.00263 1.96036 A64 1.93480 -0.00002 -0.00042 0.00229 0.00186 1.93667 A65 1.89605 -0.00002 -0.00015 0.00054 0.00039 1.89645 A66 1.94238 0.00013 -0.00456 0.00780 0.00324 1.94562 A67 1.89927 0.00055 -0.00073 -0.00281 -0.00353 1.89574 D1 0.68383 0.00210 0.00548 0.01799 0.02344 0.70727 D2 -1.12515 0.00044 0.00417 0.01976 0.02392 -1.10123 D3 2.97551 0.00091 0.00276 0.01862 0.02141 2.99692 D4 0.54271 0.00116 0.01032 0.09692 0.10722 0.64993 D5 2.45091 0.00010 0.01148 0.08783 0.09931 2.55022 D6 -1.63694 0.00091 0.01205 0.08546 0.09754 -1.53940 D7 -1.82708 -0.00067 -0.00582 -0.02876 -0.03458 -1.86167 D8 2.57668 0.00013 -0.00495 -0.03346 -0.03841 2.53827 D9 0.30851 -0.00001 -0.00414 -0.02468 -0.02881 0.27970 D10 -1.84832 0.00144 0.00242 -0.03340 -0.03099 -1.87931 D11 0.30833 0.00087 0.00264 -0.04567 -0.04302 0.26530 D12 2.37215 0.00035 0.00282 -0.04343 -0.04061 2.33155 D13 1.13968 -0.00002 0.00240 -0.00171 0.00072 1.14039 D14 -3.06247 -0.00017 0.00359 -0.00649 -0.00290 -3.06537 D15 -0.91575 -0.00003 0.00260 -0.00135 0.00127 -0.91448 D16 -1.02118 0.00010 0.00116 0.00883 0.00998 -1.01119 D17 1.05986 -0.00004 0.00235 0.00404 0.00637 1.06623 D18 -3.07660 0.00010 0.00137 0.00918 0.01053 -3.06606 D19 -3.10275 0.00024 0.00165 0.00328 0.00493 -3.09782 D20 -1.02171 0.00010 0.00284 -0.00151 0.00132 -1.02039 D21 1.12501 0.00023 0.00185 0.00364 0.00548 1.13050 D22 2.26990 0.00007 0.00072 -0.00516 -0.00442 2.26548 D23 0.11036 -0.00006 0.00006 -0.00519 -0.00514 0.10523 D24 -1.95090 -0.00007 -0.00000 -0.00608 -0.00609 -1.95699 D25 -1.79721 0.00054 -0.00178 0.01371 0.01194 -1.78527 D26 2.49386 0.00025 -0.00081 0.01104 0.01023 2.50410 D27 0.31140 0.00033 -0.00038 0.00865 0.00826 0.31967 D28 0.32023 -0.00001 -0.00038 0.00364 0.00326 0.32349 D29 -1.67189 -0.00030 0.00058 0.00097 0.00156 -1.67033 D30 2.42884 -0.00022 0.00101 -0.00142 -0.00041 2.42842 D31 2.35496 0.00029 -0.00031 0.00698 0.00667 2.36163 D32 0.36284 0.00000 0.00066 0.00431 0.00497 0.36781 D33 -1.81962 0.00009 0.00109 0.00192 0.00300 -1.81662 D34 -2.67041 -0.00011 0.00032 0.00582 0.00614 -2.66427 D35 -0.49740 0.00005 0.00023 0.00510 0.00534 -0.49206 D36 1.57796 0.00013 0.00044 0.00622 0.00667 1.58463 D37 -1.94938 -0.00009 0.00363 -0.05045 -0.04683 -1.99621 D38 1.14229 0.00022 -0.00025 0.00265 0.00241 1.14470 D39 2.28884 -0.00025 0.00285 -0.04772 -0.04488 2.24396 D40 -0.90267 0.00005 -0.00103 0.00538 0.00436 -0.89832 D41 0.11508 -0.00033 0.00408 -0.05044 -0.04636 0.06873 D42 -3.07643 -0.00002 0.00020 0.00267 0.00288 -3.07355 D43 0.67994 -0.00006 -0.00021 -0.00357 -0.00378 0.67617 D44 -1.37148 -0.00007 -0.00036 -0.00349 -0.00385 -1.37533 D45 2.77782 -0.00005 0.00008 -0.00479 -0.00472 2.77311 D46 2.78136 0.00001 0.00068 -0.00877 -0.00809 2.77327 D47 0.72994 0.00001 0.00053 -0.00869 -0.00816 0.72178 D48 -1.40394 0.00002 0.00097 -0.00999 -0.00903 -1.41297 D49 -1.37124 -0.00001 -0.00083 -0.00550 -0.00633 -1.37757 D50 2.86052 -0.00001 -0.00098 -0.00543 -0.00640 2.85412 D51 0.72664 0.00000 -0.00054 -0.00673 -0.00727 0.71937 D52 -0.02549 0.00010 -0.00181 0.03094 0.02918 0.00369 D53 3.11835 0.00015 -0.00245 0.03144 0.02905 -3.13579 D54 -3.12690 -0.00014 0.00132 -0.01178 -0.01045 -3.13735 D55 0.01693 -0.00009 0.00068 -0.01127 -0.01058 0.00635 D56 -3.12040 0.00017 0.00306 -0.02348 -0.02037 -3.14076 D57 0.00540 -0.00034 0.00395 -0.05033 -0.04632 -0.04092 D58 -0.02114 0.00043 -0.00024 0.02162 0.02138 0.00025 D59 3.10466 -0.00008 0.00065 -0.00523 -0.00457 3.10009 D60 -3.12251 -0.00005 -0.00077 -0.00616 -0.00693 -3.12944 D61 0.01629 -0.00011 0.00003 -0.00679 -0.00676 0.00952 D62 3.12077 -0.00010 -0.00040 0.00348 0.00307 3.12384 D63 -0.00873 -0.00025 -0.00091 -0.00121 -0.00213 -0.01086 D64 -0.01845 -0.00004 -0.00108 0.00401 0.00293 -0.01552 D65 3.13523 -0.00019 -0.00159 -0.00068 -0.00227 3.13297 D66 -0.00385 0.00004 0.00073 -0.00038 0.00035 -0.00350 D67 3.08987 0.00016 0.00070 -0.00016 0.00054 3.09040 D68 -0.00551 0.00019 -0.00046 0.01062 0.01016 0.00465 D69 3.06129 0.00018 -0.00024 0.00791 0.00765 3.06894 D70 -3.10027 0.00008 -0.00040 0.01044 0.01004 -3.09022 D71 -0.03347 0.00006 -0.00018 0.00773 0.00754 -0.02594 D72 0.23587 -0.00002 0.00023 0.01572 0.01592 0.25179 D73 2.62960 -0.00040 0.00673 -0.02062 -0.01385 2.61574 D74 -2.95068 0.00010 0.00017 0.01597 0.01609 -2.93458 D75 -0.55695 -0.00028 0.00667 -0.02038 -0.01368 -0.57063 D76 3.12636 0.00022 0.00323 -0.00143 0.00175 3.12811 D77 0.00364 -0.00032 -0.00056 -0.01228 -0.01284 -0.00920 D78 0.05515 0.00024 0.00302 0.00083 0.00381 0.05896 D79 -3.06757 -0.00030 -0.00077 -0.01001 -0.01078 -3.07834 D80 0.00683 0.00023 0.00120 0.00516 0.00634 0.01317 D81 3.13360 0.00042 0.00182 0.01089 0.01270 -3.13688 D82 -3.11285 -0.00040 -0.00321 -0.00732 -0.01057 -3.12342 D83 0.01393 -0.00021 -0.00259 -0.00158 -0.00421 0.00972 D84 -0.00385 0.00050 0.00076 0.01399 0.01475 0.01090 D85 -3.13152 0.00032 0.00018 0.00859 0.00877 -3.12275 D86 0.01542 -0.00057 -0.00031 -0.02185 -0.02217 -0.00675 D87 -3.10970 -0.00004 -0.00124 0.00620 0.00502 -3.10468 D88 -0.60014 0.00001 0.00054 -0.00001 0.00052 -0.59962 D89 1.45911 -0.00001 -0.00017 0.00172 0.00155 1.46066 D90 -2.69948 -0.00002 -0.00058 0.00371 0.00314 -2.69634 D91 1.44551 0.00016 -0.00041 0.00117 0.00077 1.44628 D92 -2.77842 0.00013 -0.00111 0.00291 0.00179 -2.77663 D93 -0.65383 0.00013 -0.00152 0.00490 0.00338 -0.65044 D94 -2.71369 0.00013 -0.00011 0.00116 0.00105 -2.71264 D95 -0.65443 0.00011 -0.00082 0.00289 0.00207 -0.65236 D96 1.47016 0.00011 -0.00122 0.00489 0.00367 1.47383 D97 -1.10493 0.00006 0.00017 0.00855 0.00872 -1.09620 D98 -3.05520 -0.00013 0.00076 0.00704 0.00780 -3.04740 D99 1.08563 0.00003 0.00028 0.00879 0.00907 1.09470 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.199982 0.001800 NO RMS Displacement 0.031829 0.001200 NO Predicted change in Energy=-2.299138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.547148 -0.645688 0.762461 2 8 0 -0.119343 0.483060 1.850704 3 6 0 1.203692 0.554717 2.394198 4 6 0 1.178887 0.084519 3.844910 5 8 0 0.827792 -1.314610 3.891987 6 6 0 1.778873 -2.031289 4.710304 7 7 0 1.850168 -3.397956 4.276288 8 6 0 1.456151 -4.493623 5.019307 9 7 0 0.937752 -4.442654 6.271859 10 6 0 0.661543 -5.632746 6.753334 11 7 0 0.872610 -6.793749 6.058796 12 6 0 1.418409 -6.913696 4.731590 13 8 0 1.560862 -8.021486 4.247400 14 6 0 1.709852 -5.600108 4.214434 15 7 0 2.234732 -5.212993 2.995025 16 6 0 2.310178 -3.913315 3.063348 17 1 0 2.648861 -3.264354 2.267750 18 1 0 0.701635 -7.691640 6.498273 19 7 0 0.184942 -5.747082 8.040245 20 1 0 -0.126247 -4.862693 8.421770 21 1 0 -0.434801 -6.521190 8.240618 22 6 0 3.068700 -1.215370 4.573360 23 6 0 2.540325 0.217165 4.579113 24 8 0 2.377624 0.588089 5.942261 25 1 0 1.961810 1.463912 5.978108 26 1 0 3.215018 0.913304 4.059750 27 1 0 3.560101 -1.441830 3.621558 28 1 0 3.773724 -1.389715 5.388517 29 1 0 1.427428 -2.049425 5.745382 30 1 0 0.404333 0.647441 4.381605 31 1 0 1.912513 -0.037428 1.804837 32 1 0 1.513504 1.604940 2.352612 33 8 0 0.165838 -1.990567 1.274149 34 1 0 0.160383 -2.049975 2.257210 35 8 0 0.367563 -0.365824 -0.544279 36 1 0 -0.191203 0.025629 -1.235962 37 8 0 -1.999531 -0.618816 0.520132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625226 0.000000 3 C 2.677494 1.432112 0.000000 4 C 3.607477 2.412695 1.525210 0.000000 5 O 3.483081 2.880195 2.424676 1.443276 0.000000 6 C 4.787038 4.254703 3.518893 2.363374 1.444931 7 N 5.066467 4.982442 4.425361 3.572722 2.352291 8 C 6.077874 6.106522 5.695671 4.734498 3.431007 9 N 6.853857 6.702741 6.330932 5.142327 3.931990 10 C 7.888108 7.877097 7.588194 6.435348 5.182784 11 N 8.238055 8.464276 8.218202 7.232266 5.892202 12 C 7.674980 8.085554 7.828581 7.058228 5.692409 13 O 8.425610 8.994140 8.781411 8.124975 6.756175 14 C 6.446429 6.777767 6.438271 5.721316 4.387197 15 N 5.795125 6.268665 5.889865 5.468158 4.240449 16 C 4.912819 5.167320 4.651385 4.227687 3.104413 17 H 4.397475 4.677606 4.085316 3.982864 3.123450 18 H 9.170848 9.439260 9.224852 8.230234 6.890222 19 N 8.917753 8.787359 8.522228 7.252333 6.104761 20 H 8.753589 8.470894 8.212716 6.864833 5.832497 21 H 9.510888 9.486308 9.323827 8.097014 6.900233 22 C 5.284112 4.523400 3.370491 2.406604 2.344309 23 C 4.984359 3.819523 2.583482 1.552470 2.398175 24 O 6.075099 4.794447 3.737376 2.467678 3.197790 25 H 6.160216 4.725330 3.774360 2.658238 3.654871 26 H 5.239891 4.022805 2.635921 2.208816 3.269647 27 H 5.067324 4.514359 3.323443 2.837218 2.748604 28 H 6.373689 5.583851 4.399072 3.359951 3.305111 29 H 5.540662 4.896377 4.249947 2.868325 2.081968 30 H 3.959256 2.589734 2.144146 1.097660 2.066080 31 H 2.739792 2.097964 1.095631 2.171399 2.676566 32 H 3.440958 2.043701 1.095756 2.156525 3.371001 33 O 1.605888 2.555891 2.968185 3.455584 2.783555 34 H 2.169539 2.580651 2.809213 2.848544 1.912771 35 O 1.619440 2.587204 3.190792 4.486205 4.559875 36 H 2.138003 3.121204 3.924758 5.262687 5.397264 37 O 1.472706 2.553362 3.892293 4.653082 4.455030 6 7 8 9 10 6 C 0.000000 7 N 1.435699 0.000000 8 C 2.502543 1.381236 0.000000 9 N 2.993429 2.430268 1.356547 0.000000 10 C 4.288693 3.541592 2.221678 1.313175 0.000000 11 N 5.031975 3.957824 2.590683 2.361628 1.369255 12 C 4.895741 3.571293 2.437408 2.951187 2.510205 13 O 6.012010 4.632662 3.612841 4.158694 3.576948 14 C 3.603765 2.207485 1.391580 2.483714 2.747004 15 N 3.643244 2.254747 2.285039 3.607384 4.095852 16 C 2.556710 1.395860 2.211763 3.529631 4.392088 17 H 2.871132 2.165637 3.241100 4.511006 5.447860 18 H 6.032980 4.969111 3.603324 3.265413 2.075019 19 N 5.237961 4.739066 3.509016 2.322809 1.377084 20 H 5.041955 4.820446 3.770537 2.435292 1.999319 21 H 6.125575 5.539999 4.250126 3.174937 2.050199 22 C 1.532361 2.517291 3.680506 4.223884 5.482691 23 C 2.377513 3.692847 4.853939 5.210331 6.517555 24 O 2.955903 4.352268 5.246404 5.243114 6.503965 25 H 3.722530 5.152322 6.055346 6.001876 7.256323 26 H 3.340115 4.527325 5.766214 6.226207 7.525052 27 H 2.169240 2.679361 3.961534 4.785996 5.981090 28 H 2.202504 2.995022 3.891235 4.259515 5.436148 29 H 1.093266 2.038501 2.549924 2.498901 3.800360 30 H 3.028695 4.297298 5.286163 5.455883 6.718035 31 H 3.526341 4.171943 5.513507 6.349052 7.573647 32 H 4.341808 5.370553 6.656352 7.229480 8.513301 33 O 3.796143 3.718944 4.685766 5.620114 6.597928 34 H 2.938967 2.957888 3.908915 4.737787 5.770836 35 O 5.690010 5.884709 7.012648 7.962750 9.004557 36 H 6.593193 6.802428 7.890869 8.809511 9.827168 37 O 5.816267 6.054132 6.870112 7.505447 8.430517 11 12 13 14 15 11 N 0.000000 12 C 1.440056 0.000000 13 O 2.293945 1.217346 0.000000 14 C 2.351048 1.441492 2.426181 0.000000 15 N 3.706867 2.564065 3.148043 1.382865 0.000000 16 C 4.397296 3.546909 4.340567 2.128535 1.303658 17 H 5.475740 4.571893 5.266218 3.182305 2.120760 18 H 1.014189 2.059158 2.431769 3.256828 4.557063 19 N 2.344043 3.718820 4.631602 4.121138 5.471849 20 H 3.210972 4.495554 5.499970 4.649379 5.928448 21 H 2.558116 3.987697 4.709495 4.653825 6.029430 22 C 6.176378 5.934594 6.978756 4.604479 4.378086 23 C 7.356878 7.220188 8.303297 5.887559 5.664745 24 O 7.534599 7.659151 8.812742 6.459496 6.508393 25 H 8.329576 8.487249 9.650331 7.285219 7.318083 26 H 8.299502 8.058604 9.088560 6.686853 6.294928 27 H 6.465739 5.979994 6.905107 4.589794 4.046087 28 H 6.170034 6.040979 7.083734 4.833783 4.766000 29 H 4.786926 4.968801 6.158511 3.876973 4.269001 30 H 7.642222 7.636859 8.746762 6.384684 6.294255 31 H 8.051425 7.489531 8.356731 6.065529 5.320418 32 H 9.202420 8.845096 9.811245 7.444303 6.886005 33 O 6.816372 6.144918 6.867190 4.904900 4.198305 34 H 6.120680 5.600086 6.448344 4.339934 3.853826 35 O 9.228970 8.474295 9.110066 7.200334 6.285542 36 H 10.042366 9.292833 9.894092 8.060381 7.157483 37 O 8.778143 8.309284 9.020446 7.226386 6.720159 16 17 18 19 20 16 C 0.000000 17 H 1.081126 0.000000 18 H 5.353677 6.425720 0.000000 19 N 5.713915 6.749558 2.534946 0.000000 20 H 5.962397 6.937426 3.519683 1.012198 0.000000 21 H 6.414050 7.469344 2.386882 1.011668 1.696653 22 C 3.183456 3.112946 7.158935 6.393103 6.190389 23 C 4.405834 4.180329 8.343450 7.286941 6.905185 24 O 5.343718 5.330752 8.465931 7.024513 6.490636 25 H 6.126317 6.049405 9.256497 7.707665 7.096295 26 H 5.010769 4.580898 9.290240 8.329853 7.972040 27 H 2.825269 2.446375 7.450265 7.032189 6.952230 28 H 3.730540 3.810351 7.098137 6.236799 6.039203 29 H 3.383288 3.880964 5.738310 4.525796 4.182276 30 H 5.115715 4.980806 8.608654 7.370461 6.853176 31 H 4.094446 3.342088 9.059886 8.629308 8.439404 32 H 5.620584 5.000626 10.211368 9.389700 9.019631 33 O 3.390633 2.962293 7.751179 7.738980 7.708626 34 H 2.956944 2.768998 7.078697 6.863869 6.781987 35 O 5.419725 4.638244 10.167434 10.133377 10.042695 36 H 6.344782 5.582647 10.962290 10.932232 10.824588 37 O 5.991266 5.626774 9.646725 9.360723 9.162727 21 22 23 24 25 21 H 0.000000 22 C 7.339960 0.000000 23 C 8.225778 1.526882 0.000000 24 O 7.983359 2.367265 1.422051 0.000000 25 H 8.638550 3.221347 1.961185 0.970181 0.000000 26 H 9.277529 2.194643 1.099799 2.085867 2.356650 27 H 7.943227 1.094845 2.170050 3.302194 4.068316 28 H 7.223447 1.091759 2.181393 2.483433 3.431303 29 H 5.448924 2.182443 2.781395 2.810358 3.561357 30 H 8.184460 3.256637 2.187832 2.516554 2.375117 31 H 9.432302 3.223203 2.855796 4.210211 4.435386 32 H 10.222450 3.912097 2.817372 3.829656 3.655830 33 O 8.331806 4.462323 4.629801 5.773451 6.106241 34 H 7.493142 3.810435 4.024336 5.045308 5.425645 35 O 10.756706 5.848769 5.595526 6.857514 6.959245 36 H 11.520666 6.776081 6.427521 7.644745 7.664655 37 O 9.843389 6.517016 6.146908 7.072170 7.058292 26 27 28 29 30 26 H 0.000000 27 H 2.420279 0.000000 28 H 2.716924 1.780589 0.000000 29 H 3.848974 3.070521 2.463266 0.000000 30 H 2.841517 3.860258 4.064071 3.190563 0.000000 31 H 2.772191 2.826193 4.258586 4.450993 3.063231 32 H 2.507554 3.883502 4.826311 4.987252 2.502774 33 O 5.048717 4.163227 5.505079 4.646181 4.083167 34 H 4.621792 3.713403 4.826724 3.711165 3.442182 35 O 5.562486 5.357638 6.917251 6.596792 5.029154 36 H 6.358842 6.310405 7.849050 7.460897 5.683166 37 O 6.485970 6.419167 7.591175 6.410455 4.721541 31 32 33 34 35 31 H 0.000000 32 H 1.776693 0.000000 33 O 2.673435 3.988353 0.000000 34 H 2.706463 3.898517 0.984869 0.000000 35 O 2.830735 3.686335 2.446868 3.275305 0.000000 36 H 3.698115 4.275291 3.239319 4.078480 0.971535 37 O 4.158433 4.543621 2.671903 3.119437 2.607702 36 37 36 H 0.000000 37 O 2.601775 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.498639 -1.578089 -0.606861 2 8 0 3.741457 0.024014 -0.732019 3 6 0 3.322302 0.940009 0.285923 4 6 0 2.117497 1.731157 -0.212873 5 8 0 0.998873 0.838565 -0.399965 6 6 0 -0.169858 1.372232 0.261166 7 7 0 -1.041772 0.295033 0.636188 8 6 0 -2.304760 0.073880 0.122606 9 7 0 -2.910806 0.840525 -0.818236 10 6 0 -4.116507 0.414726 -1.117252 11 7 0 -4.690772 -0.686598 -0.540913 12 6 0 -4.101715 -1.537960 0.460065 13 8 0 -4.743830 -2.478346 0.890521 14 6 0 -2.777328 -1.062263 0.772492 15 7 0 -1.835165 -1.551218 1.658815 16 6 0 -0.828048 -0.729347 1.559981 17 1 0 0.109087 -0.822664 2.090926 18 1 0 -5.648586 -0.938253 -0.759639 19 7 0 -4.881682 1.126995 -2.013656 20 1 0 -4.341143 1.803247 -2.538105 21 1 0 -5.545866 0.609104 -2.574120 22 6 0 0.407141 2.201061 1.413661 23 6 0 1.634412 2.836433 0.764447 24 8 0 1.180122 3.995394 0.076944 25 1 0 1.923814 4.374418 -0.417540 26 1 0 2.409936 3.094226 1.500425 27 1 0 0.702828 1.545910 2.239513 28 1 0 -0.288086 2.954836 1.788389 29 1 0 -0.729383 1.998840 -0.438494 30 1 0 2.367381 2.171532 -1.186775 31 1 0 3.087012 0.420508 1.221425 32 1 0 4.159657 1.621995 0.471426 33 8 0 2.024496 -1.715643 0.015119 34 1 0 1.417168 -1.026978 -0.341055 35 8 0 4.353953 -2.053095 0.683641 36 1 0 5.136648 -2.539057 0.375241 37 8 0 3.842743 -2.262020 -1.864913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3668381 0.1363532 0.1143488 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2238.0110511725 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.47D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.003162 -0.000219 -0.001784 Ang= -0.42 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) = -1531.26032249 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 0.001818002 -0.001661843 0.000320856 2 8 0.000234214 -0.000661009 -0.000832223 3 6 0.000186185 0.000006267 0.000932765 4 6 0.000606172 -0.000813982 0.000067459 5 8 -0.001029331 -0.000769338 0.000277592 6 6 0.000742911 0.002135437 0.000193720 7 7 0.000558402 -0.002021369 0.000127802 8 6 -0.000061036 0.000466397 0.000469869 9 7 -0.000178901 0.000096572 -0.000530592 10 6 0.000000544 0.000221750 0.000935897 11 7 0.000139614 -0.000812977 0.000104622 12 6 -0.000094456 -0.000473816 -0.001049971 13 8 0.000237064 0.000532684 -0.000069257 14 6 -0.000252276 0.000367925 -0.000103931 15 7 0.000722318 -0.001040681 0.000719660 16 6 -0.000845508 0.001221827 -0.000456943 17 1 -0.000061049 -0.000161596 -0.000287398 18 1 -0.000175157 0.000262288 0.000393986 19 7 0.000394502 0.000191594 -0.000849772 20 1 0.000001128 -0.000085913 0.000389434 21 1 -0.000350047 0.000006162 0.000064963 22 6 -0.000485753 -0.000204349 -0.000298684 23 6 -0.000036955 -0.000375519 -0.000482907 24 8 -0.000031215 0.000122778 0.000081373 25 1 0.000047558 0.000035509 -0.000033501 26 1 -0.000001527 0.000147377 0.000183140 27 1 0.000216039 0.000039544 0.000133071 28 1 -0.000070572 -0.000161209 0.000136680 29 1 0.000000842 -0.000280477 -0.000072957 30 1 0.000063343 0.000134821 -0.000149133 31 1 -0.000135423 0.000125130 -0.000115167 32 1 -0.000481425 0.000082093 0.000022260 33 8 -0.001122803 0.001361000 0.001916796 34 1 0.000685023 0.001618206 -0.001805840 35 8 -0.000470767 0.000402231 0.000153611 36 1 0.000266213 -0.000321158 -0.000376632 37 8 -0.001035873 0.000267641 -0.000110650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135437 RMS 0.000653026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003709670 RMS 0.000549470 Search for a local minimum. Step number 25 out of a maximum of 215 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 22 23 24 25 DE= 1.66D-05 DEPred=-2.30D-04 R=-7.22D-02 Trust test=-7.22D-02 RLast= 2.39D-01 DXMaxT set to 6.66D-01 ITU= -1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 0 1 1 1 1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00332 0.00481 0.00613 0.00646 0.00755 Eigenvalues --- 0.01054 0.01316 0.01395 0.01587 0.01623 Eigenvalues --- 0.01844 0.01924 0.02030 0.02073 0.02187 Eigenvalues --- 0.02333 0.02417 0.02740 0.03207 0.03394 Eigenvalues --- 0.03627 0.03973 0.04187 0.04504 0.04550 Eigenvalues --- 0.05069 0.05482 0.05551 0.05818 0.06034 Eigenvalues --- 0.06293 0.06738 0.06954 0.07737 0.08228 Eigenvalues --- 0.08512 0.09393 0.11409 0.12230 0.13416 Eigenvalues --- 0.13685 0.14214 0.14958 0.15677 0.15939 Eigenvalues --- 0.15994 0.16017 0.16111 0.16232 0.16732 Eigenvalues --- 0.17318 0.17914 0.19964 0.21419 0.22061 Eigenvalues --- 0.22625 0.23665 0.23925 0.24096 0.24937 Eigenvalues --- 0.25088 0.25167 0.25399 0.26104 0.27599 Eigenvalues --- 0.28929 0.29879 0.30474 0.31685 0.32471 Eigenvalues --- 0.33846 0.34102 0.34148 0.34244 0.34314 Eigenvalues --- 0.34357 0.34364 0.34858 0.35947 0.38214 Eigenvalues --- 0.39214 0.40103 0.41580 0.42081 0.42504 Eigenvalues --- 0.44097 0.45015 0.45291 0.46125 0.46581 Eigenvalues --- 0.47137 0.48508 0.50002 0.51079 0.51611 Eigenvalues --- 0.51855 0.52894 0.53441 0.53943 0.55027 Eigenvalues --- 0.59767 0.62225 0.78745 0.92955 1.33734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 RFO step: Lambda=-3.74277116D-04. DidBck=T Rises=T En-DIIS coefs: 0.49048 0.50952 Iteration 1 RMS(Cart)= 0.01984863 RMS(Int)= 0.00059179 Iteration 2 RMS(Cart)= 0.00077562 RMS(Int)= 0.00001957 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00001953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07123 -0.00126 0.00148 0.00185 0.00333 3.07456 R2 3.03469 -0.00265 -0.00327 -0.00321 -0.00648 3.02820 R3 3.06030 0.00008 -0.00042 0.00154 0.00112 3.06142 R4 2.78301 0.00104 0.00004 0.00144 0.00148 2.78449 R5 2.70630 -0.00012 -0.00301 0.00521 0.00220 2.70850 R6 2.88223 0.00027 0.00075 0.00170 0.00245 2.88468 R7 2.07044 -0.00009 0.00072 -0.00126 -0.00054 2.06990 R8 2.07068 -0.00006 -0.00002 0.00005 0.00004 2.07072 R9 2.72740 0.00076 0.00155 -0.00066 0.00089 2.72829 R10 2.93374 -0.00023 -0.00016 0.00033 0.00017 2.93391 R11 2.07428 -0.00005 -0.00025 0.00010 -0.00016 2.07412 R12 2.73052 0.00029 0.00142 0.00122 0.00263 2.73316 R13 2.71308 0.00122 -0.00049 0.00228 0.00179 2.71487 R14 2.89574 -0.00049 -0.00121 -0.00117 -0.00238 2.89336 R15 2.06597 -0.00006 -0.00007 -0.00041 -0.00048 2.06550 R16 2.61016 -0.00018 0.00085 -0.00101 -0.00018 2.60998 R17 2.63779 0.00007 0.00002 0.00126 0.00126 2.63905 R18 2.56350 -0.00026 0.00031 -0.00195 -0.00164 2.56187 R19 2.62971 0.00003 -0.00069 0.00040 -0.00028 2.62942 R20 2.48154 0.00023 -0.00040 0.00160 0.00120 2.48274 R21 2.58752 0.00061 0.00250 -0.00331 -0.00081 2.58671 R22 2.60231 -0.00040 -0.00194 -0.00021 -0.00215 2.60016 R23 2.72131 0.00078 -0.00239 0.00565 0.00326 2.72457 R24 1.91654 -0.00003 -0.00005 -0.00003 -0.00008 1.91646 R25 2.30045 -0.00043 0.00026 -0.00126 -0.00100 2.29945 R26 2.72403 -0.00014 0.00151 -0.00303 -0.00152 2.72250 R27 2.61324 -0.00037 -0.00062 0.00045 -0.00015 2.61309 R28 2.46356 0.00058 0.00035 -0.00037 -0.00001 2.46355 R29 2.04303 0.00010 -0.00019 0.00107 0.00089 2.04392 R30 1.91278 0.00007 -0.00020 -0.00046 -0.00066 1.91211 R31 1.91178 0.00022 -0.00017 -0.00043 -0.00060 1.91117 R32 2.88539 -0.00018 -0.00015 0.00006 -0.00009 2.88530 R33 2.06896 -0.00003 0.00029 -0.00086 -0.00057 2.06839 R34 2.06313 0.00008 -0.00006 0.00024 0.00018 2.06331 R35 2.68729 0.00009 0.00115 -0.00154 -0.00039 2.68690 R36 2.07832 0.00001 -0.00029 0.00021 -0.00008 2.07824 R37 1.83338 0.00001 0.00003 0.00001 0.00003 1.83341 R38 1.86113 -0.00190 -0.00039 0.00139 0.00100 1.86214 R39 1.83594 -0.00001 -0.00020 0.00061 0.00042 1.83635 A1 1.82494 -0.00371 -0.00281 -0.00091 -0.00371 1.82122 A2 1.84585 0.00154 0.00453 -0.00602 -0.00150 1.84436 A3 1.93596 0.00041 -0.00424 0.00390 -0.00036 1.93560 A4 1.72244 0.00068 -0.00024 0.00525 0.00500 1.72744 A5 2.10083 0.00120 0.00470 0.00023 0.00494 2.10577 A6 2.00546 -0.00025 -0.00135 -0.00328 -0.00464 2.00082 A7 2.13181 -0.00161 0.00303 0.00370 0.00673 2.13854 A8 1.90765 0.00072 0.00376 0.01029 0.01405 1.92170 A9 1.94603 -0.00032 0.00027 -0.00357 -0.00333 1.94271 A10 1.87000 -0.00045 -0.00102 -0.00525 -0.00626 1.86374 A11 1.93430 -0.00043 0.00259 -0.00079 0.00179 1.93609 A12 1.91364 0.00035 -0.00534 -0.00034 -0.00566 1.90799 A13 1.89090 0.00014 -0.00063 -0.00061 -0.00125 1.88966 A14 1.91117 0.00054 0.00473 -0.00016 0.00456 1.91573 A15 1.99240 -0.00054 -0.00271 0.00129 -0.00142 1.99098 A16 1.89488 -0.00005 -0.00069 0.00025 -0.00044 1.89444 A17 1.85535 0.00003 0.00021 -0.00217 -0.00196 1.85339 A18 1.88551 -0.00014 -0.00166 0.00117 -0.00049 1.88502 A19 1.92171 0.00017 0.00021 -0.00039 -0.00018 1.92154 A20 1.91684 -0.00053 -0.00140 0.00164 0.00024 1.91708 A21 1.91095 -0.00001 0.00208 -0.00197 0.00011 1.91105 A22 1.81247 0.00031 -0.00013 -0.00056 -0.00069 1.81178 A23 1.91010 0.00000 -0.00099 -0.00199 -0.00299 1.90711 A24 2.02422 -0.00013 -0.00054 0.00270 0.00216 2.02637 A25 1.86125 -0.00016 -0.00029 0.00057 0.00028 1.86153 A26 1.94339 0.00001 -0.00011 0.00087 0.00076 1.94414 A27 2.18747 -0.00028 -0.00101 -0.00121 -0.00207 2.18539 A28 2.25300 -0.00001 0.00056 0.00076 0.00147 2.25447 A29 1.84272 0.00030 0.00003 0.00047 0.00057 1.84329 A30 2.18451 0.00016 0.00049 -0.00064 -0.00015 2.18436 A31 1.84169 -0.00016 -0.00036 -0.00016 -0.00054 1.84115 A32 2.25698 0.00000 -0.00013 0.00080 0.00068 2.25767 A33 1.96586 0.00008 0.00035 -0.00108 -0.00073 1.96513 A34 2.15320 -0.00001 -0.00043 0.00105 0.00062 2.15382 A35 2.08367 0.00012 0.00091 -0.00103 -0.00013 2.08354 A36 2.04538 -0.00011 -0.00048 0.00013 -0.00035 2.04503 A37 2.20997 -0.00027 -0.00004 -0.00067 -0.00070 2.20927 A38 2.10005 -0.00034 -0.00204 0.00113 -0.00092 2.09913 A39 1.97091 0.00062 0.00215 -0.00030 0.00184 1.97276 A40 2.07913 0.00050 0.00145 -0.00063 0.00083 2.07996 A41 1.90856 -0.00015 0.00033 -0.00121 -0.00086 1.90770 A42 2.29549 -0.00034 -0.00188 0.00186 -0.00001 2.29548 A43 2.07169 0.00035 -0.00010 0.00111 0.00100 2.07269 A44 1.93546 0.00022 0.00054 0.00009 0.00066 1.93612 A45 2.27601 -0.00057 -0.00047 -0.00119 -0.00167 2.27434 A46 1.82847 0.00003 0.00011 0.00005 0.00019 1.82866 A47 1.97637 -0.00038 -0.00040 -0.00049 -0.00085 1.97552 A48 2.11891 0.00049 0.00149 0.00035 0.00192 2.12083 A49 2.18706 -0.00009 -0.00073 -0.00042 -0.00109 2.18598 A50 1.96720 0.00050 0.00213 0.00475 0.00690 1.97410 A51 2.04951 -0.00004 0.00267 0.00213 0.00481 2.05432 A52 1.98840 -0.00029 0.00590 -0.00563 0.00029 1.98868 A53 1.78027 -0.00000 0.00019 -0.00067 -0.00048 1.77979 A54 1.92341 0.00019 -0.00018 0.00387 0.00369 1.92710 A55 1.97339 -0.00021 0.00001 -0.00303 -0.00302 1.97037 A56 1.93120 0.00008 -0.00005 -0.00041 -0.00047 1.93073 A57 1.95032 -0.00001 0.00030 0.00025 0.00054 1.95086 A58 1.90310 -0.00004 -0.00024 0.00005 -0.00019 1.90291 A59 1.79417 0.00012 0.00001 0.00140 0.00141 1.79558 A60 1.95550 -0.00007 -0.00022 0.00068 0.00046 1.95596 A61 1.94844 0.00002 0.00055 -0.00183 -0.00128 1.94716 A62 1.86285 -0.00003 -0.00067 0.00275 0.00208 1.86493 A63 1.96036 0.00006 0.00134 -0.00314 -0.00180 1.95856 A64 1.93667 -0.00009 -0.00095 0.00034 -0.00061 1.93606 A65 1.89645 -0.00006 -0.00020 0.00021 0.00001 1.89646 A66 1.94562 -0.00186 -0.00165 0.00549 0.00383 1.94945 A67 1.89574 0.00078 0.00180 0.00177 0.00357 1.89931 D1 0.70727 0.00003 -0.01194 0.00061 -0.01132 0.69595 D2 -1.10123 0.00008 -0.01219 -0.00277 -0.01496 -1.11620 D3 2.99692 -0.00089 -0.01091 0.00289 -0.00803 2.98889 D4 0.64993 -0.00171 -0.05463 -0.03330 -0.08792 0.56201 D5 2.55022 -0.00077 -0.05060 -0.03821 -0.08882 2.46140 D6 -1.53940 0.00020 -0.04970 -0.03800 -0.08770 -1.62709 D7 -1.86167 -0.00182 0.01762 -0.01425 0.00337 -1.85830 D8 2.53827 0.00152 0.01957 -0.01358 0.00599 2.54426 D9 0.27970 -0.00033 0.01468 -0.01578 -0.00109 0.27861 D10 -1.87931 0.00105 0.01579 0.02471 0.04049 -1.83881 D11 0.26530 0.00079 0.02192 0.02847 0.05037 0.31567 D12 2.33155 0.00050 0.02069 0.02249 0.04321 2.37475 D13 1.14039 -0.00014 -0.00036 0.00738 0.00702 1.14741 D14 -3.06537 -0.00006 0.00148 0.00533 0.00682 -3.05854 D15 -0.91448 -0.00025 -0.00065 0.00592 0.00528 -0.90920 D16 -1.01119 0.00006 -0.00509 0.00536 0.00027 -1.01093 D17 1.06623 0.00014 -0.00325 0.00332 0.00007 1.06630 D18 -3.06606 -0.00005 -0.00537 0.00390 -0.00147 -3.06754 D19 -3.09782 -0.00007 -0.00251 0.00682 0.00430 -3.09351 D20 -1.02039 0.00001 -0.00067 0.00478 0.00411 -1.01628 D21 1.13050 -0.00018 -0.00279 0.00536 0.00256 1.13306 D22 2.26548 -0.00038 0.00225 -0.00092 0.00132 2.26680 D23 0.10523 -0.00007 0.00262 -0.00104 0.00158 0.10681 D24 -1.95699 -0.00021 0.00310 -0.00004 0.00307 -1.95392 D25 -1.78527 -0.00034 -0.00608 0.00220 -0.00388 -1.78915 D26 2.50410 -0.00034 -0.00521 -0.00205 -0.00726 2.49683 D27 0.31967 -0.00018 -0.00421 -0.00160 -0.00582 0.31385 D28 0.32349 0.00004 -0.00166 0.00127 -0.00039 0.32310 D29 -1.67033 0.00004 -0.00079 -0.00298 -0.00378 -1.67411 D30 2.42842 0.00020 0.00021 -0.00254 -0.00233 2.42610 D31 2.36163 -0.00002 -0.00340 0.00124 -0.00216 2.35947 D32 0.36781 -0.00002 -0.00253 -0.00301 -0.00554 0.36227 D33 -1.81662 0.00014 -0.00153 -0.00257 -0.00409 -1.82071 D34 -2.66427 -0.00005 -0.00313 -0.00151 -0.00464 -2.66891 D35 -0.49206 -0.00003 -0.00272 0.00030 -0.00243 -0.49449 D36 1.58463 0.00015 -0.00340 0.00006 -0.00334 1.58130 D37 -1.99621 0.00006 0.02386 -0.03457 -0.01071 -2.00692 D38 1.14470 -0.00003 -0.00123 0.00072 -0.00051 1.14419 D39 2.24396 -0.00024 0.02287 -0.03416 -0.01130 2.23267 D40 -0.89832 -0.00033 -0.00222 0.00113 -0.00109 -0.89941 D41 0.06873 -0.00003 0.02362 -0.03766 -0.01403 0.05469 D42 -3.07355 -0.00012 -0.00147 -0.00236 -0.00383 -3.07738 D43 0.67617 0.00017 0.00192 -0.00026 0.00166 0.67783 D44 -1.37533 -0.00000 0.00196 -0.00110 0.00086 -1.37447 D45 2.77311 0.00006 0.00240 -0.00188 0.00053 2.77364 D46 2.77327 0.00029 0.00412 -0.00158 0.00253 2.77581 D47 0.72178 0.00012 0.00416 -0.00242 0.00173 0.72351 D48 -1.41297 0.00018 0.00460 -0.00320 0.00140 -1.41157 D49 -1.37757 -0.00002 0.00322 0.00198 0.00520 -1.37236 D50 2.85412 -0.00019 0.00326 0.00114 0.00440 2.85852 D51 0.71937 -0.00013 0.00370 0.00037 0.00407 0.72344 D52 0.00369 0.00008 -0.01487 0.02090 0.00600 0.00969 D53 -3.13579 0.00010 -0.01480 0.02257 0.00773 -3.12806 D54 -3.13735 0.00015 0.00533 -0.00754 -0.00221 -3.13957 D55 0.00635 0.00017 0.00539 -0.00586 -0.00048 0.00587 D56 -3.14076 -0.00031 0.01038 -0.01997 -0.00963 3.13279 D57 -0.04092 -0.00003 0.02360 -0.03380 -0.01024 -0.05116 D58 0.00025 -0.00039 -0.01090 0.00992 -0.00098 -0.00073 D59 3.10009 -0.00011 0.00233 -0.00391 -0.00159 3.09851 D60 -3.12944 0.00007 0.00353 -0.00197 0.00156 -3.12788 D61 0.00952 0.00005 0.00345 -0.00406 -0.00061 0.00891 D62 3.12384 -0.00001 -0.00156 0.00228 0.00072 3.12456 D63 -0.01086 0.00007 0.00109 0.00062 0.00171 -0.00915 D64 -0.01552 0.00001 -0.00149 0.00405 0.00255 -0.01296 D65 3.13297 0.00010 0.00115 0.00239 0.00354 3.13651 D66 -0.00350 -0.00006 -0.00018 -0.00190 -0.00208 -0.00557 D67 3.09040 -0.00001 -0.00027 0.00198 0.00171 3.09211 D68 0.00465 0.00001 -0.00517 0.00811 0.00294 0.00759 D69 3.06894 0.00003 -0.00390 0.01088 0.00699 3.07592 D70 -3.09022 -0.00004 -0.00512 0.00435 -0.00077 -3.09099 D71 -0.02594 -0.00002 -0.00384 0.00711 0.00328 -0.02266 D72 0.25179 -0.00022 -0.00811 0.00213 -0.00598 0.24581 D73 2.61574 -0.00015 0.00706 0.00111 0.00816 2.62391 D74 -2.93458 -0.00018 -0.00820 0.00580 -0.00240 -2.93698 D75 -0.57063 -0.00011 0.00697 0.00477 0.01174 -0.55889 D76 3.12811 -0.00010 -0.00089 -0.00477 -0.00564 3.12247 D77 -0.00920 0.00005 0.00654 -0.00736 -0.00082 -0.01001 D78 0.05896 -0.00008 -0.00194 -0.00741 -0.00934 0.04962 D79 -3.07834 0.00006 0.00549 -0.01000 -0.00452 -3.08286 D80 0.01317 -0.00005 -0.00323 0.00161 -0.00161 0.01155 D81 -3.13688 -0.00015 -0.00647 0.00366 -0.00281 -3.13969 D82 -3.12342 0.00011 0.00539 -0.00140 0.00401 -3.11941 D83 0.00972 0.00001 0.00214 0.00065 0.00281 0.01253 D84 0.01090 -0.00030 -0.00752 0.00525 -0.00226 0.00864 D85 -3.12275 -0.00021 -0.00447 0.00333 -0.00114 -3.12390 D86 -0.00675 0.00043 0.01130 -0.00932 0.00198 -0.00477 D87 -3.10468 0.00012 -0.00256 0.00512 0.00253 -3.10215 D88 -0.59962 -0.00011 -0.00027 -0.00131 -0.00157 -0.60119 D89 1.46066 -0.00015 -0.00079 0.00125 0.00047 1.46113 D90 -2.69634 -0.00024 -0.00160 0.00160 0.00000 -2.69634 D91 1.44628 0.00014 -0.00039 0.00261 0.00222 1.44850 D92 -2.77663 0.00011 -0.00091 0.00517 0.00426 -2.77237 D93 -0.65044 0.00001 -0.00172 0.00552 0.00380 -0.64665 D94 -2.71264 0.00014 -0.00054 0.00255 0.00202 -2.71062 D95 -0.65236 0.00010 -0.00106 0.00511 0.00406 -0.64830 D96 1.47383 0.00001 -0.00187 0.00546 0.00360 1.47742 D97 -1.09620 0.00003 -0.00444 0.00130 -0.00314 -1.09935 D98 -3.04740 -0.00006 -0.00398 -0.00221 -0.00619 -3.05359 D99 1.09470 -0.00007 -0.00462 -0.00034 -0.00496 1.08974 Item Value Threshold Converged? Maximum Force 0.003710 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.138178 0.001800 NO RMS Displacement 0.019668 0.001200 NO Predicted change in Energy=-1.929871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.554885 -0.630629 0.757325 2 8 0 -0.106825 0.512424 1.824921 3 6 0 1.208530 0.564314 2.391865 4 6 0 1.175213 0.082166 3.839847 5 8 0 0.824663 -1.317795 3.880274 6 6 0 1.771929 -2.037478 4.702832 7 7 0 1.842097 -3.405094 4.268487 8 6 0 1.453305 -4.499180 5.016397 9 7 0 0.937185 -4.445012 6.268818 10 6 0 0.667933 -5.635193 6.755715 11 7 0 0.881354 -6.797772 6.065393 12 6 0 1.426709 -6.920197 4.736359 13 8 0 1.577830 -8.028356 4.256998 14 6 0 1.711999 -5.607463 4.215859 15 7 0 2.236760 -5.223651 2.995442 16 6 0 2.305038 -3.923248 3.057087 17 1 0 2.639753 -3.277133 2.256871 18 1 0 0.709763 -7.693983 6.507954 19 7 0 0.192626 -5.746505 8.042152 20 1 0 -0.120132 -4.864787 8.427629 21 1 0 -0.416915 -6.525656 8.252418 22 6 0 3.061603 -1.222485 4.573208 23 6 0 2.533257 0.209996 4.581339 24 8 0 2.365188 0.579634 5.943972 25 1 0 1.954431 1.457895 5.978957 26 1 0 3.211088 0.906159 4.066204 27 1 0 3.559647 -1.444308 3.624117 28 1 0 3.760978 -1.400922 5.392464 29 1 0 1.413226 -2.054611 5.735168 30 1 0 0.398435 0.642009 4.376379 31 1 0 1.920249 -0.021850 1.800553 32 1 0 1.522930 1.613707 2.366341 33 8 0 0.123327 -1.974626 1.306479 34 1 0 0.183192 -1.976854 2.290057 35 8 0 0.372231 -0.395738 -0.550267 36 1 0 -0.171473 -0.003562 -1.253752 37 8 0 -2.004709 -0.571265 0.501095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.626988 0.000000 3 C 2.685004 1.433275 0.000000 4 C 3.606003 2.426658 1.526509 0.000000 5 O 3.482551 2.905487 2.430031 1.443749 0.000000 6 C 4.791692 4.279497 3.525239 2.365101 1.446325 7 N 5.076557 5.011612 4.436137 3.576233 2.354292 8 C 6.094112 6.142939 5.708507 4.738178 3.436156 9 N 6.866757 6.739017 6.340169 5.143140 3.936659 10 C 7.907061 7.918723 7.600612 6.437997 5.189667 11 N 8.262689 8.508647 8.234207 7.236916 5.899840 12 C 7.701824 8.128472 7.846156 7.063998 5.699319 13 O 8.457100 9.038694 8.800516 8.131216 6.763195 14 C 6.470633 6.817457 6.455329 5.727251 4.393317 15 N 5.822225 6.305955 5.909493 5.476458 4.246487 16 C 4.930457 5.197163 4.667233 4.234685 3.107656 17 H 4.411160 4.700107 4.101626 3.991939 3.125538 18 H 9.195653 9.483814 9.240694 8.234313 6.897367 19 N 8.933065 8.827107 8.531368 7.252464 6.110169 20 H 8.772153 8.515300 8.226234 6.870080 5.843990 21 H 9.536603 9.536428 9.341083 8.103639 6.912234 22 C 5.290581 4.538934 3.374135 2.407987 2.343745 23 C 4.986618 3.828752 2.583455 1.552558 2.396859 24 O 6.073950 4.804367 3.735713 2.467966 3.198797 25 H 6.158250 4.732727 3.771217 2.660000 3.658592 26 H 5.243373 4.023298 2.632586 2.207938 3.267349 27 H 5.080350 4.528679 3.328778 2.839400 2.749865 28 H 6.380012 5.598943 4.402356 3.361005 3.303873 29 H 5.538962 4.918359 4.251863 2.866131 2.080849 30 H 3.952971 2.604231 2.144898 1.097577 2.066065 31 H 2.754129 2.096442 1.095346 2.173619 2.684217 32 H 3.455908 2.040113 1.095776 2.153543 3.372429 33 O 1.602457 2.550915 2.966807 3.428529 2.747312 34 H 2.169412 2.548915 2.742119 2.761434 1.837018 35 O 1.620035 2.587618 3.205813 4.488460 4.548030 36 H 2.141179 3.122282 3.939216 5.269314 5.392376 37 O 1.473488 2.555164 3.897366 4.656838 4.470068 6 7 8 9 10 6 C 0.000000 7 N 1.436646 0.000000 8 C 2.501963 1.381142 0.000000 9 N 2.990875 2.429325 1.355682 0.000000 10 C 4.286804 3.540947 2.220937 1.313809 0.000000 11 N 5.030915 3.957546 2.590569 2.362198 1.368826 12 C 4.895023 3.570350 2.437304 2.952051 2.510931 13 O 6.010580 4.630823 3.612102 4.159111 3.577532 14 C 3.603544 2.206836 1.391430 2.483198 2.746218 15 N 3.644578 2.254674 2.285371 3.606961 4.095148 16 C 2.559065 1.396527 2.212700 3.529656 4.392119 17 H 2.876211 2.167770 3.242845 4.512028 5.448680 18 H 6.031808 4.969101 3.603382 3.265688 2.074067 19 N 5.234705 4.737458 3.507182 2.322276 1.375946 20 H 5.044570 4.824884 3.774371 2.440204 2.002465 21 H 6.126528 5.541909 4.251607 3.177631 2.051814 22 C 1.531102 2.518696 3.676923 4.215795 5.474027 23 C 2.376030 3.693840 4.850970 5.202320 6.509499 24 O 2.956629 4.354185 5.242735 5.233716 6.493356 25 H 3.725510 5.156257 6.055112 5.996926 7.250539 26 H 3.337884 4.527909 5.762843 6.217490 7.516009 27 H 2.170579 2.685121 3.963251 4.782884 5.977661 28 H 2.199344 2.993683 3.881493 4.243618 5.417973 29 H 1.093013 2.039335 2.548363 2.495078 3.797044 30 H 3.028648 4.298237 5.287173 5.454297 6.718417 31 H 3.536662 4.188454 5.532284 6.363660 7.591544 32 H 4.341928 5.376652 6.662960 7.230526 8.517286 33 O 3.775852 3.711320 4.680353 5.602676 6.587148 34 H 2.889506 2.950596 3.925333 4.742452 5.793144 35 O 5.678865 5.868314 6.999621 7.950830 8.995370 36 H 6.587452 6.791171 7.884494 8.805945 9.827076 37 O 5.836726 6.084549 6.911897 7.545017 8.479778 11 12 13 14 15 11 N 0.000000 12 C 1.441781 0.000000 13 O 2.295585 1.216816 0.000000 14 C 2.351082 1.440687 2.424957 0.000000 15 N 3.706694 2.562272 3.145168 1.382788 0.000000 16 C 4.397689 3.545859 4.338263 2.128621 1.303653 17 H 5.476469 4.570695 5.263299 3.182577 2.120572 18 H 1.014148 2.061869 2.435600 3.257567 4.557631 19 N 2.342453 3.718707 4.631742 4.119266 5.470022 20 H 3.212408 4.499211 5.503218 4.652664 5.932316 21 H 2.557856 3.989648 4.711741 4.655016 6.031004 22 C 6.169597 5.929874 6.972908 4.601865 4.379388 23 C 7.351192 7.217211 8.299909 5.886499 5.668113 24 O 7.526130 7.654184 8.807003 6.457027 6.510640 25 H 8.325563 8.486163 9.648623 7.286053 7.322849 26 H 8.293068 8.055120 9.084575 6.685577 6.298446 27 H 6.464725 5.980958 6.904913 4.593019 4.053233 28 H 6.153947 6.028406 7.069534 4.824698 4.762585 29 H 4.784299 4.967064 6.156112 3.875606 4.269323 30 H 7.644366 7.640281 8.751026 6.388045 6.300190 31 H 8.073493 7.513303 8.381856 6.089018 5.346651 32 H 9.211276 8.857413 9.825833 7.456659 6.903245 33 O 6.817962 6.158048 6.889760 4.917914 4.227927 34 H 6.162941 5.653969 6.514181 4.384893 3.905945 35 O 9.220206 8.463385 9.100556 7.188394 6.273537 36 H 10.041893 9.288458 9.890690 8.054056 7.148746 37 O 8.835166 8.367857 9.085681 7.278508 6.771745 16 17 18 19 20 16 C 0.000000 17 H 1.081594 0.000000 18 H 5.354607 6.426907 0.000000 19 N 5.712917 6.749497 2.532561 0.000000 20 H 5.967467 6.943764 3.518270 1.011848 0.000000 21 H 6.416620 7.472798 2.382760 1.011350 1.696250 22 C 3.188280 3.124892 7.152249 6.382112 6.184364 23 C 4.411251 4.192202 8.337257 7.275691 6.898394 24 O 5.349174 5.342728 8.456432 7.010165 6.479744 25 H 6.133265 6.061689 9.251265 7.698318 7.090565 26 H 5.016215 4.593478 9.283384 8.317284 7.963848 27 H 2.835615 2.464714 7.449616 7.026006 6.950840 28 H 3.733079 3.822206 7.082150 6.215953 6.022757 29 H 3.385151 3.885547 5.735379 4.521296 4.183016 30 H 5.120277 4.987534 8.609837 7.368402 6.856117 31 H 4.116776 3.364934 9.082209 8.643721 8.457856 32 H 5.634421 5.017927 10.219946 9.389209 9.022735 33 O 3.409050 2.988673 7.753083 7.720179 7.689153 34 H 2.979767 2.779661 7.124148 6.877278 6.789842 35 O 5.402968 4.617803 10.158581 10.123863 10.040788 36 H 6.330907 5.562709 10.961899 10.932876 10.833433 37 O 6.028499 5.654688 9.704835 9.406323 9.209555 21 22 23 24 25 21 H 0.000000 22 C 7.332141 0.000000 23 C 8.218841 1.526833 0.000000 24 O 7.972087 2.368886 1.421846 0.000000 25 H 8.633018 3.222793 1.961027 0.970200 0.000000 26 H 9.269233 2.193291 1.099755 2.085229 2.354193 27 H 7.940675 1.094544 2.169441 3.302242 4.067526 28 H 7.203960 1.091855 2.181806 2.484953 3.432262 29 H 5.447587 2.181681 2.777452 2.808750 3.562307 30 H 8.189255 3.256923 2.187718 2.515821 2.378035 31 H 9.454544 3.229834 2.856974 4.210424 4.432817 32 H 10.230256 3.909189 2.810228 3.818134 3.641629 33 O 8.321647 4.457656 4.615739 5.749480 6.080065 34 H 7.523396 3.750613 3.943995 4.964658 5.342543 35 O 10.755738 5.845188 5.600922 6.862824 6.969223 36 H 11.531055 6.774365 6.435019 7.653888 7.679024 37 O 9.902468 6.532512 6.152390 7.074283 7.056858 26 27 28 29 30 26 H 0.000000 27 H 2.416947 0.000000 28 H 2.717346 1.780300 0.000000 29 H 3.844985 3.071828 2.461036 0.000000 30 H 2.842007 3.861591 4.063582 3.185572 0.000000 31 H 2.767786 2.834855 4.265202 4.457621 3.064556 32 H 2.498006 3.883514 4.822268 4.981725 2.499788 33 O 5.044727 4.178634 5.500629 4.613407 4.043111 34 H 4.542534 3.669302 4.770449 3.658937 3.355222 35 O 5.573674 5.355801 6.914481 6.583480 5.034823 36 H 6.369556 6.307981 7.847865 7.454064 5.695607 37 O 6.488245 6.440306 7.606377 6.424804 4.718576 31 32 33 34 35 31 H 0.000000 32 H 1.775676 0.000000 33 O 2.699328 3.994788 0.000000 34 H 2.660643 3.833125 0.985400 0.000000 35 O 2.839455 3.724054 2.449968 3.256240 0.000000 36 H 3.701948 4.311803 3.244500 4.071640 0.971756 37 O 4.170821 4.549450 2.673313 3.156418 2.604998 36 37 36 H 0.000000 37 O 2.600486 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.515892 -1.569422 -0.609559 2 8 0 3.778016 0.033453 -0.705338 3 6 0 3.327383 0.949564 0.300618 4 6 0 2.115719 1.728829 -0.204202 5 8 0 1.001474 0.830355 -0.392913 6 6 0 -0.173543 1.361105 0.262447 7 7 0 -1.045517 0.280822 0.632044 8 6 0 -2.309385 0.066044 0.118176 9 7 0 -2.911933 0.837045 -0.820102 10 6 0 -4.120619 0.417173 -1.118230 11 7 0 -4.698882 -0.683213 -0.545128 12 6 0 -4.111895 -1.539483 0.455363 13 8 0 -4.758062 -2.475234 0.888354 14 6 0 -2.786654 -1.068346 0.767368 15 7 0 -1.847891 -1.561291 1.654966 16 6 0 -0.836130 -0.745161 1.556059 17 1 0 0.100841 -0.845319 2.087000 18 1 0 -5.656287 -0.932294 -0.768352 19 7 0 -4.882148 1.132812 -2.013307 20 1 0 -4.345468 1.811822 -2.537478 21 1 0 -5.555672 0.623711 -2.570094 22 6 0 0.395299 2.192352 1.415582 23 6 0 1.621824 2.832446 0.769725 24 8 0 1.167660 3.989683 0.079663 25 1 0 1.913781 4.373345 -0.407569 26 1 0 2.392763 3.093391 1.509335 27 1 0 0.691345 1.542391 2.245000 28 1 0 -0.306426 2.943075 1.784560 29 1 0 -0.728980 1.984910 -0.442561 30 1 0 2.365019 2.169325 -1.178106 31 1 0 3.096314 0.430403 1.237027 32 1 0 4.153216 1.644953 0.488126 33 8 0 2.024494 -1.694398 -0.036862 34 1 0 1.454854 -0.949001 -0.338369 35 8 0 4.331427 -2.068905 0.698086 36 1 0 5.120634 -2.556160 0.408183 37 8 0 3.897276 -2.240400 -1.864749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3680058 0.1357208 0.1139911 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2237.0253062556 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001619 0.000969 -0.000578 Ang= -0.23 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) = -1531.26050951 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.001392683 -0.000630853 -0.000105264 2 8 0.000544877 -0.000550600 0.001002998 3 6 -0.000383257 0.000345527 -0.000236109 4 6 -0.000138428 -0.000477779 -0.000394833 5 8 -0.000969823 -0.000314050 0.000337019 6 6 0.000302179 0.000627547 -0.000544133 7 7 0.000754976 -0.000780189 0.000157507 8 6 0.000109348 0.000411039 -0.000100730 9 7 -0.000253249 -0.000300641 0.000108910 10 6 -0.000608383 0.000739090 0.000702045 11 7 0.000263969 -0.000893791 -0.000677817 12 6 0.000259315 -0.000226183 0.000160662 13 8 -0.000096320 -0.000024867 -0.000248248 14 6 -0.000159620 0.000370470 -0.000321318 15 7 0.000418243 -0.000599964 0.000545033 16 6 -0.000674475 0.001102625 -0.000380077 17 1 -0.000158522 -0.000172193 0.000103364 18 1 0.000029533 0.000175596 0.000290441 19 7 0.000407093 0.000013127 0.000026171 20 1 0.000093789 0.000235584 0.000063405 21 1 -0.000329630 -0.000204763 -0.000132973 22 6 -0.000439224 0.000008426 0.000256801 23 6 0.000447905 0.000309683 -0.000721745 24 8 -0.000104035 -0.000092399 0.000051122 25 1 0.000058021 0.000014563 -0.000017747 26 1 0.000001695 0.000197863 0.000186121 27 1 0.000088555 -0.000219391 -0.000074222 28 1 -0.000008424 0.000029036 0.000059476 29 1 0.000088468 -0.000337337 0.000020369 30 1 0.000044247 0.000046448 -0.000112806 31 1 0.000254171 -0.000157000 -0.000118173 32 1 -0.000277771 -0.000047102 0.000033087 33 8 -0.000502516 0.001012237 0.000412153 34 1 -0.000279577 0.000295318 -0.000397991 35 8 -0.000372268 0.000492546 -0.000216917 36 1 0.000240513 -0.000374280 0.000030811 37 8 -0.000044058 -0.000023341 0.000253610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392683 RMS 0.000409954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001423153 RMS 0.000278797 Search for a local minimum. Step number 26 out of a maximum of 215 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 22 23 24 25 26 DE= -1.87D-04 DEPred=-1.93D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.1201D+00 5.4051D-01 Trust test= 9.69D-01 RLast= 1.80D-01 DXMaxT set to 6.66D-01 ITU= 1 -1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 0 1 1 1 1 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00354 0.00586 0.00643 0.00751 0.00800 Eigenvalues --- 0.01082 0.01297 0.01367 0.01587 0.01620 Eigenvalues --- 0.01809 0.01902 0.02014 0.02065 0.02188 Eigenvalues --- 0.02328 0.02418 0.02715 0.03210 0.03405 Eigenvalues --- 0.03618 0.04010 0.04257 0.04501 0.04549 Eigenvalues --- 0.05056 0.05475 0.05537 0.05800 0.06030 Eigenvalues --- 0.06292 0.06732 0.06980 0.07736 0.08226 Eigenvalues --- 0.08533 0.09529 0.11535 0.12109 0.13512 Eigenvalues --- 0.13615 0.14045 0.14966 0.15725 0.15988 Eigenvalues --- 0.15996 0.16037 0.16101 0.16228 0.16883 Eigenvalues --- 0.17411 0.19015 0.20439 0.21432 0.22244 Eigenvalues --- 0.22574 0.23702 0.23811 0.24033 0.24931 Eigenvalues --- 0.25090 0.25204 0.25520 0.26053 0.27626 Eigenvalues --- 0.29013 0.29797 0.30516 0.30977 0.31938 Eigenvalues --- 0.34089 0.34103 0.34154 0.34313 0.34329 Eigenvalues --- 0.34361 0.34416 0.35562 0.35951 0.38224 Eigenvalues --- 0.39192 0.40102 0.41314 0.41786 0.43462 Eigenvalues --- 0.44120 0.45015 0.45288 0.46139 0.46872 Eigenvalues --- 0.47154 0.48527 0.50024 0.50429 0.51467 Eigenvalues --- 0.51824 0.52885 0.52910 0.54004 0.54917 Eigenvalues --- 0.59773 0.62251 0.78902 0.93020 1.32013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 RFO step: Lambda=-7.45541708D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94636 0.13482 -0.08119 Iteration 1 RMS(Cart)= 0.01334436 RMS(Int)= 0.00003689 Iteration 2 RMS(Cart)= 0.00006764 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07456 -0.00065 -0.00041 -0.00047 -0.00089 3.07368 R2 3.02820 -0.00142 0.00087 -0.00320 -0.00233 3.02587 R3 3.06142 0.00009 0.00001 -0.00015 -0.00014 3.06128 R4 2.78449 -0.00000 -0.00009 0.00015 0.00007 2.78456 R5 2.70850 -0.00129 0.00036 -0.00175 -0.00139 2.70711 R6 2.88468 -0.00050 -0.00025 -0.00028 -0.00053 2.88415 R7 2.06990 0.00031 -0.00009 0.00050 0.00042 2.07032 R8 2.07072 -0.00013 0.00000 -0.00025 -0.00025 2.07046 R9 2.72829 0.00047 -0.00030 0.00134 0.00104 2.72933 R10 2.93391 -0.00009 0.00002 -0.00044 -0.00042 2.93349 R11 2.07412 -0.00006 0.00005 -0.00016 -0.00011 2.07401 R12 2.73316 0.00023 -0.00037 0.00062 0.00026 2.73341 R13 2.71487 0.00007 -0.00002 0.00098 0.00096 2.71583 R14 2.89336 -0.00014 0.00032 -0.00108 -0.00076 2.89260 R15 2.06550 -0.00000 0.00004 -0.00001 0.00002 2.06552 R16 2.60998 0.00001 -0.00013 -0.00010 -0.00022 2.60976 R17 2.63905 -0.00035 -0.00007 -0.00057 -0.00064 2.63842 R18 2.56187 0.00032 0.00004 0.00039 0.00043 2.56230 R19 2.62942 0.00005 0.00013 -0.00014 -0.00002 2.62940 R20 2.48274 -0.00004 0.00000 -0.00019 -0.00019 2.48255 R21 2.58671 0.00091 -0.00035 0.00203 0.00167 2.58838 R22 2.60016 -0.00011 0.00042 -0.00053 -0.00010 2.60006 R23 2.72457 0.00017 0.00021 -0.00011 0.00009 2.72466 R24 1.91646 -0.00003 0.00001 -0.00010 -0.00009 1.91637 R25 2.29945 0.00011 0.00001 0.00002 0.00003 2.29948 R26 2.72250 0.00027 -0.00016 0.00061 0.00045 2.72296 R27 2.61309 -0.00024 0.00011 -0.00062 -0.00052 2.61257 R28 2.46355 0.00042 -0.00006 0.00085 0.00079 2.46434 R29 2.04392 -0.00023 -0.00002 -0.00036 -0.00037 2.04354 R30 1.91211 0.00020 0.00007 0.00029 0.00036 1.91247 R31 1.91117 0.00033 0.00006 0.00053 0.00059 1.91176 R32 2.88530 -0.00008 0.00003 -0.00029 -0.00026 2.88504 R33 2.06839 0.00015 -0.00002 0.00031 0.00030 2.06868 R34 2.06331 0.00003 0.00000 0.00010 0.00010 2.06340 R35 2.68690 0.00002 -0.00016 0.00039 0.00023 2.68713 R36 2.07824 0.00004 0.00005 0.00000 0.00005 2.07829 R37 1.83341 -0.00001 -0.00001 0.00001 -0.00000 1.83341 R38 1.86214 -0.00041 0.00001 -0.00099 -0.00098 1.86116 R39 1.83635 -0.00031 0.00001 -0.00044 -0.00043 1.83592 A1 1.82122 -0.00108 0.00065 -0.00484 -0.00419 1.81703 A2 1.84436 0.00046 -0.00064 0.00239 0.00175 1.84610 A3 1.93560 0.00013 0.00070 -0.00063 0.00006 1.93567 A4 1.72744 0.00068 -0.00023 0.00241 0.00218 1.72961 A5 2.10577 -0.00013 -0.00101 0.00003 -0.00099 2.10478 A6 2.00082 -0.00002 0.00046 0.00083 0.00130 2.00212 A7 2.13854 -0.00124 -0.00084 -0.00155 -0.00239 2.13614 A8 1.92170 -0.00025 -0.00135 0.00117 -0.00018 1.92151 A9 1.94271 0.00012 0.00013 0.00013 0.00027 1.94297 A10 1.86374 0.00000 0.00050 -0.00200 -0.00151 1.86223 A11 1.93609 -0.00004 -0.00051 0.00099 0.00048 1.93657 A12 1.90799 0.00013 0.00115 -0.00112 0.00003 1.90802 A13 1.88966 0.00004 0.00017 0.00069 0.00086 1.89051 A14 1.91573 0.00043 -0.00100 0.00441 0.00342 1.91914 A15 1.99098 -0.00079 0.00051 -0.00294 -0.00243 1.98855 A16 1.89444 0.00013 0.00013 -0.00127 -0.00114 1.89330 A17 1.85339 0.00026 0.00007 0.00117 0.00125 1.85464 A18 1.88502 -0.00022 0.00029 -0.00087 -0.00058 1.88444 A19 1.92154 0.00020 -0.00002 -0.00033 -0.00035 1.92118 A20 1.91708 -0.00042 0.00021 -0.00140 -0.00120 1.91588 A21 1.91105 0.00010 -0.00034 0.00197 0.00164 1.91269 A22 1.81178 0.00013 0.00006 0.00183 0.00189 1.81367 A23 1.90711 0.00006 0.00032 0.00074 0.00106 1.90817 A24 2.02637 -0.00016 -0.00003 -0.00112 -0.00115 2.02522 A25 1.86153 -0.00013 0.00003 -0.00244 -0.00241 1.85912 A26 1.94414 0.00003 -0.00002 -0.00066 -0.00069 1.94346 A27 2.18539 0.00003 0.00027 -0.00024 -0.00000 2.18539 A28 2.25447 -0.00028 -0.00017 -0.00057 -0.00077 2.25370 A29 1.84329 0.00025 -0.00004 0.00083 0.00078 1.84406 A30 2.18436 0.00026 -0.00007 0.00100 0.00093 2.18529 A31 1.84115 -0.00013 0.00009 -0.00054 -0.00045 1.84070 A32 2.25767 -0.00012 -0.00002 -0.00046 -0.00048 2.25718 A33 1.96513 0.00020 -0.00002 0.00056 0.00055 1.96568 A34 2.15382 -0.00016 0.00004 -0.00034 -0.00030 2.15352 A35 2.08354 0.00004 -0.00014 0.00036 0.00022 2.08376 A36 2.04503 0.00012 0.00009 -0.00007 0.00003 2.04506 A37 2.20927 -0.00006 0.00004 -0.00022 -0.00018 2.20909 A38 2.09913 -0.00027 0.00037 -0.00200 -0.00162 2.09751 A39 1.97276 0.00033 -0.00044 0.00220 0.00176 1.97452 A40 2.07996 0.00020 -0.00028 0.00108 0.00081 2.08077 A41 1.90770 -0.00004 -0.00001 -0.00006 -0.00007 1.90762 A42 2.29548 -0.00017 0.00030 -0.00104 -0.00074 2.29474 A43 2.07269 0.00017 -0.00004 0.00053 0.00049 2.07319 A44 1.93612 0.00004 -0.00012 0.00033 0.00021 1.93632 A45 2.27434 -0.00021 0.00016 -0.00087 -0.00071 2.27363 A46 1.82866 0.00006 -0.00003 0.00021 0.00017 1.82883 A47 1.97552 -0.00022 0.00011 -0.00081 -0.00070 1.97481 A48 2.12083 0.00016 -0.00034 0.00112 0.00076 2.12159 A49 2.18598 0.00006 0.00017 -0.00006 0.00010 2.18608 A50 1.97410 -0.00005 -0.00071 0.00114 0.00044 1.97454 A51 2.05432 -0.00022 -0.00068 0.00001 -0.00067 2.05365 A52 1.98868 0.00013 -0.00096 0.00088 -0.00007 1.98862 A53 1.77979 0.00017 -0.00000 0.00069 0.00068 1.78047 A54 1.92710 -0.00010 -0.00017 -0.00040 -0.00057 1.92653 A55 1.97037 -0.00007 0.00016 -0.00079 -0.00063 1.96973 A56 1.93073 0.00011 0.00003 0.00119 0.00122 1.93195 A57 1.95086 -0.00013 -0.00008 -0.00025 -0.00033 1.95054 A58 1.90291 0.00002 0.00005 -0.00034 -0.00029 1.90262 A59 1.79558 -0.00013 -0.00008 -0.00044 -0.00052 1.79506 A60 1.95596 -0.00000 0.00001 -0.00077 -0.00076 1.95521 A61 1.94716 0.00009 -0.00002 0.00109 0.00107 1.94823 A62 1.86493 -0.00010 -0.00000 -0.00058 -0.00058 1.86435 A63 1.95856 0.00021 -0.00012 0.00167 0.00155 1.96011 A64 1.93606 -0.00007 0.00018 -0.00095 -0.00076 1.93529 A65 1.89646 -0.00003 0.00003 -0.00026 -0.00023 1.89623 A66 1.94945 -0.00070 0.00006 -0.00243 -0.00237 1.94708 A67 1.89931 0.00031 -0.00048 0.00255 0.00208 1.90138 D1 0.69595 0.00066 0.00251 0.00306 0.00557 0.70152 D2 -1.11620 0.00014 0.00274 0.00134 0.00409 -1.11211 D3 2.98889 -0.00022 0.00217 -0.00088 0.00129 2.99018 D4 0.56201 -0.00039 0.01342 -0.00339 0.01003 0.57204 D5 2.46140 0.00004 0.01283 -0.00130 0.01153 2.47293 D6 -1.62709 0.00052 0.01262 0.00185 0.01446 -1.61263 D7 -1.85830 -0.00059 -0.00299 -0.00957 -0.01256 -1.87086 D8 2.54426 0.00022 -0.00344 -0.00584 -0.00927 2.53499 D9 0.27861 -0.00011 -0.00228 -0.00812 -0.01040 0.26821 D10 -1.83881 0.00017 -0.00469 -0.00250 -0.00719 -1.84600 D11 0.31567 0.00003 -0.00619 -0.00033 -0.00652 0.30915 D12 2.37475 0.00015 -0.00561 -0.00063 -0.00625 2.36851 D13 1.14741 -0.00009 -0.00032 -0.00668 -0.00701 1.14041 D14 -3.05854 0.00004 -0.00060 -0.00399 -0.00459 -3.06314 D15 -0.90920 -0.00015 -0.00018 -0.00740 -0.00759 -0.91678 D16 -1.01093 -0.00003 0.00080 -0.00835 -0.00755 -1.01848 D17 1.06630 0.00009 0.00051 -0.00565 -0.00514 1.06117 D18 -3.06754 -0.00009 0.00093 -0.00907 -0.00813 -3.07567 D19 -3.09351 -0.00015 0.00017 -0.00910 -0.00893 -3.10244 D20 -1.01628 -0.00003 -0.00011 -0.00640 -0.00651 -1.02280 D21 1.13306 -0.00021 0.00031 -0.00982 -0.00951 1.12356 D22 2.26680 -0.00052 -0.00043 -0.00465 -0.00507 2.26173 D23 0.10681 0.00001 -0.00050 -0.00441 -0.00492 0.10190 D24 -1.95392 -0.00025 -0.00066 -0.00421 -0.00486 -1.95879 D25 -1.78915 -0.00033 0.00118 -0.00242 -0.00124 -1.79039 D26 2.49683 -0.00014 0.00122 -0.00117 0.00005 2.49688 D27 0.31385 -0.00012 0.00098 -0.00017 0.00082 0.31467 D28 0.32310 -0.00008 0.00029 0.00214 0.00242 0.32552 D29 -1.67411 0.00010 0.00033 0.00338 0.00371 -1.67040 D30 2.42610 0.00013 0.00009 0.00439 0.00448 2.43058 D31 2.35947 -0.00009 0.00066 0.00159 0.00225 2.36173 D32 0.36227 0.00010 0.00070 0.00284 0.00354 0.36581 D33 -1.82071 0.00012 0.00046 0.00385 0.00431 -1.81640 D34 -2.66891 0.00009 0.00075 0.00369 0.00443 -2.66448 D35 -0.49449 0.00003 0.00056 0.00452 0.00509 -0.48940 D36 1.58130 0.00015 0.00072 0.00508 0.00580 1.58710 D37 -2.00692 0.00001 -0.00323 -0.00476 -0.00799 -2.01491 D38 1.14419 -0.00011 0.00022 -0.00823 -0.00800 1.13619 D39 2.23267 -0.00013 -0.00304 -0.00784 -0.01087 2.22179 D40 -0.89941 -0.00025 0.00041 -0.01130 -0.01089 -0.91030 D41 0.05469 0.00005 -0.00301 -0.00422 -0.00723 0.04746 D42 -3.07738 -0.00007 0.00044 -0.00768 -0.00724 -3.08463 D43 0.67783 0.00009 -0.00040 -0.00237 -0.00277 0.67506 D44 -1.37447 -0.00008 -0.00036 -0.00393 -0.00429 -1.37877 D45 2.77364 0.00002 -0.00041 -0.00264 -0.00305 2.77058 D46 2.77581 0.00022 -0.00079 0.00076 -0.00004 2.77577 D47 0.72351 0.00004 -0.00076 -0.00081 -0.00156 0.72195 D48 -1.41157 0.00014 -0.00081 0.00049 -0.00032 -1.41189 D49 -1.37236 -0.00006 -0.00079 -0.00396 -0.00476 -1.37712 D50 2.85852 -0.00024 -0.00076 -0.00553 -0.00628 2.85224 D51 0.72344 -0.00014 -0.00081 -0.00423 -0.00504 0.71840 D52 0.00969 0.00008 0.00205 0.00101 0.00306 0.01274 D53 -3.12806 0.00009 0.00194 0.00049 0.00243 -3.12562 D54 -3.13957 0.00017 -0.00073 0.00379 0.00306 -3.13651 D55 0.00587 0.00018 -0.00083 0.00327 0.00244 0.00831 D56 3.13279 -0.00021 -0.00114 -0.00396 -0.00510 3.12769 D57 -0.05116 -0.00000 -0.00321 0.00226 -0.00095 -0.05211 D58 -0.00073 -0.00031 0.00179 -0.00690 -0.00511 -0.00584 D59 3.09851 -0.00010 -0.00029 -0.00067 -0.00096 3.09755 D60 -3.12788 0.00001 -0.00065 0.00092 0.00027 -3.12762 D61 0.00891 0.00000 -0.00052 0.00156 0.00104 0.00996 D62 3.12456 -0.00006 0.00021 -0.00056 -0.00035 3.12421 D63 -0.00915 -0.00001 -0.00026 0.00092 0.00066 -0.00850 D64 -0.01296 -0.00006 0.00010 -0.00112 -0.00101 -0.01398 D65 3.13651 -0.00001 -0.00037 0.00037 -0.00000 3.13650 D66 -0.00557 0.00004 0.00014 0.00002 0.00016 -0.00541 D67 3.09211 -0.00003 -0.00005 -0.00121 -0.00126 3.09085 D68 0.00759 -0.00004 0.00067 -0.00209 -0.00143 0.00616 D69 3.07592 -0.00007 0.00025 -0.00238 -0.00214 3.07379 D70 -3.09099 0.00003 0.00086 -0.00090 -0.00004 -3.09103 D71 -0.02266 0.00000 0.00044 -0.00118 -0.00075 -0.02341 D72 0.24581 -0.00005 0.00161 -0.00552 -0.00390 0.24191 D73 2.62391 -0.00015 -0.00156 -0.00270 -0.00426 2.61964 D74 -2.93698 -0.00013 0.00144 -0.00668 -0.00524 -2.94223 D75 -0.55889 -0.00023 -0.00174 -0.00386 -0.00561 -0.56449 D76 3.12247 0.00007 0.00044 0.00027 0.00072 3.12319 D77 -0.01001 -0.00001 -0.00100 0.00234 0.00134 -0.00867 D78 0.04962 0.00012 0.00081 0.00069 0.00150 0.05112 D79 -3.08286 0.00004 -0.00063 0.00275 0.00212 -3.08074 D80 0.01155 0.00006 0.00060 -0.00080 -0.00020 0.01136 D81 -3.13969 -0.00000 0.00118 -0.00261 -0.00143 -3.14112 D82 -3.11941 -0.00005 -0.00107 0.00159 0.00052 -3.11890 D83 0.01253 -0.00010 -0.00049 -0.00022 -0.00071 0.01181 D84 0.00864 -0.00017 0.00132 -0.00499 -0.00367 0.00497 D85 -3.12390 -0.00012 0.00077 -0.00329 -0.00252 -3.12641 D86 -0.00477 0.00030 -0.00191 0.00729 0.00538 0.00061 D87 -3.10215 0.00008 0.00027 0.00076 0.00103 -3.10111 D88 -0.60119 0.00004 0.00013 0.00048 0.00061 -0.60058 D89 1.46113 -0.00007 0.00010 -0.00083 -0.00073 1.46040 D90 -2.69634 -0.00009 0.00025 -0.00138 -0.00112 -2.69746 D91 1.44850 0.00006 -0.00006 0.00090 0.00085 1.44935 D92 -2.77237 -0.00004 -0.00008 -0.00041 -0.00049 -2.77286 D93 -0.64665 -0.00007 0.00007 -0.00095 -0.00088 -0.64753 D94 -2.71062 0.00008 -0.00002 0.00113 0.00111 -2.70951 D95 -0.64830 -0.00003 -0.00005 -0.00018 -0.00023 -0.64853 D96 1.47742 -0.00005 0.00010 -0.00073 -0.00062 1.47680 D97 -1.09935 -0.00013 0.00088 -0.00321 -0.00234 -1.10168 D98 -3.05359 0.00009 0.00097 -0.00199 -0.00102 -3.05461 D99 1.08974 -0.00006 0.00100 -0.00309 -0.00209 1.08765 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.066266 0.001800 NO RMS Displacement 0.013338 0.001200 NO Predicted change in Energy=-3.736088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.540697 -0.622603 0.744432 2 8 0 -0.103896 0.514936 1.821825 3 6 0 1.208813 0.567210 2.392996 4 6 0 1.170727 0.083293 3.839974 5 8 0 0.812110 -1.315118 3.882866 6 6 0 1.759764 -2.038368 4.702078 7 7 0 1.827334 -3.406387 4.266908 8 6 0 1.447031 -4.500822 5.018449 9 7 0 0.939607 -4.448275 6.274733 10 6 0 0.677678 -5.638925 6.764204 11 7 0 0.890307 -6.801780 6.072346 12 6 0 1.425254 -6.922500 4.738880 13 8 0 1.576684 -8.029805 4.257608 14 6 0 1.702500 -5.608631 4.216237 15 7 0 2.217588 -5.224168 2.992219 16 6 0 2.279290 -3.922887 3.051050 17 1 0 2.604686 -3.276475 2.247504 18 1 0 0.726171 -7.697620 6.518358 19 7 0 0.213394 -5.751378 8.054504 20 1 0 -0.095437 -4.869900 8.444169 21 1 0 -0.395383 -6.530536 8.268428 22 6 0 3.051760 -1.227706 4.573197 23 6 0 2.529029 0.206689 4.581277 24 8 0 2.361101 0.575752 5.944211 25 1 0 1.954568 1.455968 5.979396 26 1 0 3.209296 0.901777 4.067844 27 1 0 3.549910 -1.452538 3.624689 28 1 0 3.749673 -1.408779 5.393190 29 1 0 1.403738 -2.058123 5.735306 30 1 0 0.396704 0.647933 4.375339 31 1 0 1.923527 -0.017117 1.803071 32 1 0 1.520534 1.617321 2.370027 33 8 0 0.137405 -1.963973 1.296536 34 1 0 0.178894 -1.970016 2.280525 35 8 0 0.394103 -0.379488 -0.556072 36 1 0 -0.146844 0.004274 -1.265979 37 8 0 -1.989396 -0.568283 0.480631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.626520 0.000000 3 C 2.682201 1.432541 0.000000 4 C 3.606889 2.425676 1.526228 0.000000 5 O 3.487038 2.904489 2.433155 1.444299 0.000000 6 C 4.791605 4.276500 3.524833 2.364664 1.446461 7 N 5.075910 5.008479 4.436619 3.576489 2.356178 8 C 6.104004 6.146675 5.712678 4.741229 3.441131 9 N 6.885586 6.749130 6.347869 5.149425 3.943851 10 C 7.930043 7.931455 7.609578 6.444998 5.197643 11 N 8.283518 8.519959 8.242637 7.243366 5.907910 12 C 7.714226 8.134062 7.851482 7.067811 5.705387 13 O 8.467133 9.042676 8.804588 8.133977 6.768458 14 C 6.476561 6.818677 6.458246 5.729080 4.397521 15 N 5.816793 6.300510 5.909040 5.475742 4.248446 16 C 4.915759 5.185060 4.662609 4.230932 3.105639 17 H 4.381290 4.678934 4.091887 3.985002 3.120042 18 H 9.219493 9.496974 9.249809 8.240994 6.905762 19 N 8.961593 8.843848 8.542136 7.261001 6.118940 20 H 8.804757 8.535336 8.238927 6.880109 5.853683 21 H 9.567409 9.554179 9.352654 8.112129 6.920389 22 C 5.285011 4.534867 3.372159 2.407202 2.345257 23 C 4.983204 3.826472 2.580992 1.552334 2.398225 24 O 6.074058 4.803538 3.733492 2.467249 3.197483 25 H 6.160492 4.733731 3.769391 2.660032 3.657809 26 H 5.237485 4.021379 2.630396 2.208530 3.270373 27 H 5.071266 4.524552 3.328240 2.840006 2.753378 28 H 6.374660 5.595116 4.400189 3.360017 3.304410 29 H 5.545302 4.920258 4.254575 2.869189 2.081734 30 H 3.959352 2.605517 2.143763 1.097517 2.066073 31 H 2.749497 2.096158 1.095567 2.173882 2.691765 32 H 3.450869 2.038272 1.095642 2.153218 3.374869 33 O 1.601224 2.545417 2.959227 3.424636 2.750517 34 H 2.166314 2.542708 2.740602 2.762552 1.843191 35 O 1.619959 2.588898 3.202654 4.488043 4.555689 36 H 2.142393 3.130041 3.942436 5.273803 5.401018 37 O 1.473523 2.554853 3.895513 4.657909 4.470056 6 7 8 9 10 6 C 0.000000 7 N 1.437154 0.000000 8 C 2.502313 1.381025 0.000000 9 N 2.992249 2.430010 1.355909 0.000000 10 C 4.288039 3.541528 2.221451 1.313711 0.000000 11 N 5.032264 3.958070 2.591341 2.362705 1.369711 12 C 4.895712 3.570361 2.437860 2.952370 2.511647 13 O 6.010689 4.630217 3.612397 4.159569 3.578763 14 C 3.603623 2.206362 1.391420 2.483111 2.746509 15 N 3.644522 2.254209 2.285300 3.606957 4.095267 16 C 2.558751 1.396190 2.212989 3.530285 4.392887 17 H 2.876062 2.167752 3.243043 4.512669 5.449322 18 H 6.032771 4.969534 3.604010 3.265449 2.073890 19 N 5.236073 4.738108 3.507618 2.322294 1.375892 20 H 5.046046 4.825808 3.775047 2.440396 2.002845 21 H 6.127241 5.541925 4.251658 3.176921 2.051614 22 C 1.530698 2.517872 3.672423 4.210520 5.467689 23 C 2.376267 3.693985 4.850000 5.202187 6.508754 24 O 2.956031 4.353812 5.240626 5.231704 6.490648 25 H 3.725570 5.156675 6.055110 5.998121 7.251474 26 H 3.338839 4.528766 5.761710 6.216502 7.514002 27 H 2.169928 2.682767 3.956855 4.776071 5.969264 28 H 2.198580 2.992379 3.873412 4.232272 5.404717 29 H 1.093026 2.037999 2.546082 2.493837 3.795779 30 H 3.030001 4.300694 5.294001 5.465691 6.731285 31 H 3.537869 4.191288 5.537988 6.371736 7.600638 32 H 4.342782 5.378654 6.667174 7.237102 8.524805 33 O 3.772969 3.709383 4.690773 5.621185 6.610034 34 H 2.892705 2.954020 3.938194 4.761738 5.814899 35 O 5.680234 5.871747 7.012085 7.969473 9.018234 36 H 6.589784 6.792852 7.894958 8.824280 9.849334 37 O 5.834207 6.079322 6.918503 7.563400 8.503410 11 12 13 14 15 11 N 0.000000 12 C 1.441830 0.000000 13 O 2.296178 1.216831 0.000000 14 C 2.351256 1.440928 2.424793 0.000000 15 N 3.706443 2.561825 3.143814 1.382515 0.000000 16 C 4.398355 3.546241 4.337766 2.128869 1.304071 17 H 5.476887 4.570724 5.262267 3.182578 2.120838 18 H 1.014099 2.063024 2.438177 3.258352 4.558064 19 N 2.343183 3.719341 4.633164 4.119479 5.470052 20 H 3.213937 4.500537 5.505295 4.653354 5.932903 21 H 2.559169 3.990747 4.714184 4.655241 6.030969 22 C 6.163572 5.924834 6.967352 4.597872 4.378018 23 C 7.350329 7.215851 8.297684 5.885096 5.667125 24 O 7.523804 7.651955 8.804291 6.454939 6.509525 25 H 8.326565 8.486329 9.648173 7.285659 7.322337 26 H 8.290991 8.053099 9.081552 6.684151 6.298226 27 H 6.455920 5.972945 6.895988 4.586498 4.049728 28 H 6.141799 6.019316 7.060412 4.818184 4.761212 29 H 4.783250 4.965430 6.154225 3.873362 4.267402 30 H 7.656480 7.648629 8.758387 6.393356 6.301603 31 H 8.082444 7.520077 8.387384 6.094034 5.349198 32 H 9.218763 8.862792 9.830216 7.460294 6.904996 33 O 6.839561 6.172137 6.901723 4.925211 4.222720 34 H 6.183038 5.667806 6.525620 4.394073 3.905417 35 O 9.242726 8.480024 9.115776 7.199360 6.275858 36 H 10.062260 9.301077 9.900858 8.060985 7.145586 37 O 8.855306 8.376670 9.091578 7.279420 6.758998 16 17 18 19 20 16 C 0.000000 17 H 1.081396 0.000000 18 H 5.355653 6.427716 0.000000 19 N 5.713655 6.750161 2.531906 0.000000 20 H 5.968407 6.944661 3.518492 1.012036 0.000000 21 H 6.416754 7.472674 2.383844 1.011662 1.696633 22 C 3.190241 3.131482 7.145055 6.374906 6.176961 23 C 4.411050 4.193406 8.335508 7.274891 6.897936 24 O 5.349282 5.344588 8.452889 7.007036 6.476070 25 H 6.132922 6.061822 9.251358 7.699584 7.091843 26 H 5.017585 4.597497 9.280117 8.314647 7.961516 27 H 2.836576 2.473224 7.439616 7.016810 6.942211 28 H 3.737430 3.833356 7.068034 6.200486 6.006055 29 H 3.383661 3.884768 5.733777 4.520589 4.182290 30 H 5.117642 4.980345 8.622606 7.383836 6.873431 31 H 4.115708 3.359302 9.091629 8.653711 8.469350 32 H 5.633240 5.013944 10.227795 9.397851 9.032751 33 O 3.391656 2.952029 7.777453 7.747279 7.719279 34 H 2.969693 2.755429 7.145921 6.902081 6.817264 35 O 5.396382 4.597744 10.183953 10.150462 10.070143 36 H 6.320242 5.538844 10.985319 10.960324 10.864952 37 O 6.006838 5.617983 9.729126 9.438236 9.247103 21 22 23 24 25 21 H 0.000000 22 C 7.325130 0.000000 23 C 8.218119 1.526697 0.000000 24 O 7.968658 2.368364 1.421969 0.000000 25 H 8.634013 3.222317 1.960979 0.970200 0.000000 26 H 9.267033 2.194288 1.099783 2.084821 2.352764 27 H 7.931942 1.094701 2.170320 3.302636 4.068066 28 H 7.188941 1.091905 2.181492 2.483972 3.431153 29 H 5.445734 2.180840 2.779827 2.810246 3.565365 30 H 8.204508 3.256761 2.187217 2.515040 2.377575 31 H 9.465876 3.226768 2.852218 4.206186 4.428615 32 H 10.239601 3.910599 2.810083 3.816570 3.638951 33 O 8.351325 4.446578 4.606643 5.744206 6.076780 34 H 7.548716 3.749764 3.943937 4.966443 5.345281 35 O 10.785661 5.838837 5.594092 6.858224 6.965364 36 H 11.561593 6.770880 6.433636 7.655273 7.682370 37 O 9.936756 6.526652 6.150776 7.077170 7.063205 26 27 28 29 30 26 H 0.000000 27 H 2.419752 0.000000 28 H 2.717943 1.780285 0.000000 29 H 3.847269 3.070422 2.458068 0.000000 30 H 2.840715 3.862403 4.063063 3.191609 0.000000 31 H 2.761659 2.832639 4.261511 4.460758 3.064318 32 H 2.499300 3.888004 4.823468 4.984740 2.494791 33 O 5.032810 4.162578 5.489926 4.616832 4.045777 34 H 4.541480 3.665830 4.770129 3.666541 3.359962 35 O 5.563052 5.346898 6.907460 6.589281 5.037302 36 H 6.365442 6.301343 7.843729 7.461621 5.703877 37 O 6.485026 6.430468 7.601090 6.429976 4.726669 31 32 33 34 35 31 H 0.000000 32 H 1.776297 0.000000 33 O 2.690178 3.986364 0.000000 34 H 2.661864 3.831057 0.984881 0.000000 35 O 2.834785 3.717277 2.451254 3.259199 0.000000 36 H 3.702157 4.313074 3.243653 4.072054 0.971527 37 O 4.166966 4.546019 2.671505 3.147373 2.606044 36 37 36 H 0.000000 37 O 2.602589 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.527809 -1.560415 -0.607631 2 8 0 3.778818 0.043467 -0.708241 3 6 0 3.326574 0.955712 0.299458 4 6 0 2.112771 1.732557 -0.203101 5 8 0 1.000450 0.833390 -0.403697 6 6 0 -0.175401 1.354360 0.258279 7 7 0 -1.044762 0.269000 0.621069 8 6 0 -2.312522 0.060679 0.114492 9 7 0 -2.922229 0.840972 -0.811731 10 6 0 -4.133530 0.425184 -1.104485 11 7 0 -4.708570 -0.680799 -0.536823 12 6 0 -4.113594 -1.547702 0.449766 13 8 0 -4.755999 -2.487612 0.879374 14 6 0 -2.785407 -1.080105 0.755618 15 7 0 -1.840778 -1.582276 1.631316 16 6 0 -0.827201 -0.767994 1.530277 17 1 0 0.114042 -0.875281 2.051783 18 1 0 -5.668568 -0.924669 -0.754375 19 7 0 -4.901982 1.150732 -1.985475 20 1 0 -4.370167 1.837773 -2.504479 21 1 0 -5.577777 0.646712 -2.544693 22 6 0 0.389700 2.178882 1.417529 23 6 0 1.615186 2.827403 0.778461 24 8 0 1.157643 3.987733 0.095611 25 1 0 1.903405 4.377957 -0.386937 26 1 0 2.384683 3.086855 1.520136 27 1 0 0.685145 1.523485 2.243082 28 1 0 -0.314946 2.925016 1.790376 29 1 0 -0.735778 1.981349 -0.439981 30 1 0 2.364179 2.181701 -1.172435 31 1 0 3.097970 0.434139 1.235390 32 1 0 4.151130 1.652625 0.486139 33 8 0 2.037906 -1.687125 -0.034872 34 1 0 1.465756 -0.949237 -0.348173 35 8 0 4.347652 -2.053303 0.699726 36 1 0 5.133632 -2.546393 0.411695 37 8 0 3.908400 -2.231933 -1.862814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695285 0.1354561 0.1136840 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2236.9230923060 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002212 -0.000251 -0.000893 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) = -1531.26056058 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.000413453 0.000088691 -0.000044551 2 8 0.000211132 -0.000325745 0.000498868 3 6 -0.000209351 0.000161543 -0.000331884 4 6 -0.000160909 -0.000141242 -0.000195736 5 8 -0.000420749 -0.000046200 0.000127889 6 6 0.000114479 0.000199318 -0.000171556 7 7 0.000235851 -0.000192174 -0.000063177 8 6 0.000086649 0.000180832 -0.000074697 9 7 -0.000195233 -0.000176148 0.000055124 10 6 -0.000235676 0.000480891 0.000203181 11 7 0.000040198 -0.000370911 -0.000308742 12 6 0.000355568 -0.000140878 0.000211751 13 8 -0.000161319 0.000008937 -0.000125797 14 6 0.000030149 0.000211299 -0.000180199 15 7 -0.000115160 -0.000291458 0.000109843 16 6 -0.000040318 0.000400751 0.000060784 17 1 -0.000107654 -0.000077414 0.000041709 18 1 0.000052538 0.000078305 0.000165269 19 7 0.000184410 -0.000216605 0.000169650 20 1 0.000104441 0.000105284 -0.000078592 21 1 -0.000182150 -0.000002356 -0.000133579 22 6 -0.000154088 0.000045019 -0.000001288 23 6 0.000223865 0.000150183 -0.000401605 24 8 -0.000038316 -0.000052936 0.000123331 25 1 0.000046315 0.000004527 -0.000002201 26 1 -0.000038647 0.000060638 0.000069511 27 1 0.000069737 -0.000098262 -0.000028041 28 1 -0.000015740 0.000015796 0.000023131 29 1 -0.000074736 -0.000104097 -0.000006928 30 1 -0.000023600 -0.000049348 -0.000053811 31 1 0.000196626 -0.000025379 -0.000041980 32 1 0.000036923 -0.000044522 0.000173673 33 8 -0.000103977 -0.000030462 0.000090509 34 1 -0.000054239 0.000174655 -0.000006739 35 8 -0.000166423 0.000262751 0.000123895 36 1 0.000037878 -0.000279371 0.000021850 37 8 0.000058073 0.000036088 -0.000018865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498868 RMS 0.000174664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773151 RMS 0.000138114 Search for a local minimum. Step number 27 out of a maximum of 215 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 22 23 24 25 26 27 DE= -5.11D-05 DEPred=-3.74D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 1.1201D+00 1.5537D-01 Trust test= 1.37D+00 RLast= 5.18D-02 DXMaxT set to 6.66D-01 ITU= 1 1 -1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 0 1 1 1 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00316 0.00606 0.00646 0.00751 0.00809 Eigenvalues --- 0.00997 0.01141 0.01362 0.01588 0.01623 Eigenvalues --- 0.01719 0.01891 0.02001 0.02064 0.02190 Eigenvalues --- 0.02317 0.02411 0.02659 0.03177 0.03413 Eigenvalues --- 0.03607 0.04102 0.04225 0.04515 0.04702 Eigenvalues --- 0.05075 0.05528 0.05606 0.05743 0.06084 Eigenvalues --- 0.06294 0.06734 0.06988 0.07726 0.08225 Eigenvalues --- 0.08563 0.09538 0.11459 0.12275 0.13625 Eigenvalues --- 0.13643 0.14031 0.15232 0.15698 0.15996 Eigenvalues --- 0.16008 0.16083 0.16177 0.16215 0.16936 Eigenvalues --- 0.17390 0.17878 0.20128 0.21495 0.22135 Eigenvalues --- 0.22562 0.23703 0.23924 0.24137 0.24927 Eigenvalues --- 0.25090 0.25174 0.25548 0.26103 0.27603 Eigenvalues --- 0.29028 0.29915 0.30512 0.31233 0.32004 Eigenvalues --- 0.34056 0.34105 0.34145 0.34312 0.34341 Eigenvalues --- 0.34347 0.34369 0.35252 0.35970 0.38228 Eigenvalues --- 0.39230 0.40228 0.41386 0.41953 0.43423 Eigenvalues --- 0.44102 0.45015 0.45283 0.46116 0.46562 Eigenvalues --- 0.47151 0.48469 0.50020 0.50570 0.51672 Eigenvalues --- 0.51822 0.52896 0.53470 0.53943 0.55121 Eigenvalues --- 0.59749 0.62251 0.79107 0.93041 1.29950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 RFO step: Lambda=-4.44866958D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13276 -0.78582 -0.18946 -0.15748 Iteration 1 RMS(Cart)= 0.02283532 RMS(Int)= 0.00008920 Iteration 2 RMS(Cart)= 0.00023046 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07368 -0.00034 -0.00031 -0.00000 -0.00031 3.07337 R2 3.02587 -0.00016 -0.00388 0.00201 -0.00187 3.02401 R3 3.06128 -0.00019 0.00036 -0.00068 -0.00033 3.06095 R4 2.78456 -0.00005 0.00057 -0.00051 0.00006 2.78462 R5 2.70711 -0.00063 0.00012 -0.00070 -0.00058 2.70653 R6 2.88415 -0.00043 0.00002 -0.00082 -0.00081 2.88335 R7 2.07032 0.00016 0.00006 0.00041 0.00047 2.07079 R8 2.07046 -0.00004 -0.00027 0.00000 -0.00027 2.07019 R9 2.72933 0.00008 0.00101 -0.00040 0.00061 2.72994 R10 2.93349 -0.00006 -0.00037 0.00010 -0.00027 2.93321 R11 2.07401 -0.00003 -0.00010 -0.00006 -0.00016 2.07385 R12 2.73341 0.00002 0.00077 -0.00040 0.00037 2.73378 R13 2.71583 -0.00001 0.00186 -0.00095 0.00092 2.71674 R14 2.89260 -0.00000 -0.00132 0.00068 -0.00064 2.89196 R15 2.06552 0.00002 -0.00012 0.00019 0.00007 2.06559 R16 2.60976 -0.00003 -0.00057 0.00013 -0.00043 2.60932 R17 2.63842 -0.00018 -0.00029 -0.00013 -0.00040 2.63801 R18 2.56230 0.00013 -0.00018 0.00038 0.00020 2.56250 R19 2.62940 0.00004 0.00010 0.00009 0.00018 2.62958 R20 2.48255 -0.00009 0.00033 -0.00044 -0.00011 2.48245 R21 2.58838 0.00031 0.00084 -0.00013 0.00071 2.58909 R22 2.60006 -0.00007 -0.00026 0.00047 0.00021 2.60027 R23 2.72466 0.00001 0.00197 -0.00084 0.00114 2.72580 R24 1.91637 -0.00001 -0.00012 0.00006 -0.00006 1.91631 R25 2.29948 0.00002 -0.00040 0.00015 -0.00025 2.29923 R26 2.72296 0.00015 -0.00048 0.00062 0.00014 2.72310 R27 2.61257 -0.00018 -0.00044 -0.00014 -0.00060 2.61198 R28 2.46434 0.00019 0.00078 -0.00010 0.00068 2.46501 R29 2.04354 -0.00011 -0.00006 -0.00027 -0.00032 2.04322 R30 1.91247 0.00003 0.00024 0.00002 0.00026 1.91273 R31 1.91176 0.00008 0.00051 0.00005 0.00056 1.91232 R32 2.88504 -0.00005 -0.00028 -0.00015 -0.00042 2.88462 R33 2.06868 0.00008 0.00005 0.00022 0.00027 2.06895 R34 2.06340 0.00000 0.00019 -0.00012 0.00007 2.06347 R35 2.68713 0.00010 -0.00023 0.00041 0.00018 2.68731 R36 2.07829 -0.00002 0.00012 -0.00016 -0.00004 2.07825 R37 1.83341 -0.00002 0.00000 -0.00003 -0.00003 1.83338 R38 1.86116 -0.00001 -0.00064 0.00054 -0.00010 1.86106 R39 1.83592 -0.00015 -0.00028 -0.00011 -0.00039 1.83552 A1 1.81703 -0.00042 -0.00517 0.00309 -0.00208 1.81494 A2 1.84610 0.00019 0.00006 0.00026 0.00033 1.84644 A3 1.93567 0.00011 0.00126 -0.00062 0.00063 1.93630 A4 1.72961 0.00021 0.00428 -0.00191 0.00237 1.73199 A5 2.10478 -0.00001 -0.00086 0.00022 -0.00065 2.10413 A6 2.00212 -0.00007 0.00028 -0.00081 -0.00053 2.00159 A7 2.13614 -0.00077 -0.00131 0.00045 -0.00086 2.13528 A8 1.92151 -0.00050 0.00350 -0.00278 0.00071 1.92223 A9 1.94297 0.00020 -0.00094 0.00205 0.00110 1.94407 A10 1.86223 0.00029 -0.00357 0.00315 -0.00042 1.86181 A11 1.93657 -0.00002 0.00036 0.00051 0.00087 1.93744 A12 1.90802 0.00007 -0.00028 -0.00229 -0.00257 1.90545 A13 1.89051 -0.00002 0.00073 -0.00058 0.00015 1.89066 A14 1.91914 0.00006 0.00399 -0.00066 0.00334 1.92248 A15 1.98855 -0.00040 -0.00241 -0.00117 -0.00359 1.98496 A16 1.89330 0.00016 -0.00123 0.00135 0.00011 1.89341 A17 1.85464 0.00021 0.00067 0.00030 0.00096 1.85560 A18 1.88444 -0.00013 -0.00031 -0.00079 -0.00110 1.88333 A19 1.92118 0.00012 -0.00053 0.00094 0.00040 1.92158 A20 1.91588 -0.00021 -0.00084 0.00008 -0.00079 1.91509 A21 1.91269 0.00003 0.00125 0.00027 0.00152 1.91421 A22 1.81367 0.00006 0.00194 -0.00036 0.00158 1.81525 A23 1.90817 -0.00001 0.00047 -0.00083 -0.00036 1.90781 A24 2.02522 -0.00012 -0.00039 -0.00082 -0.00121 2.02401 A25 1.85912 -0.00001 -0.00255 0.00090 -0.00165 1.85747 A26 1.94346 0.00006 -0.00048 0.00075 0.00026 1.94372 A27 2.18539 0.00003 -0.00041 0.00012 -0.00038 2.18501 A28 2.25370 -0.00007 -0.00054 0.00044 -0.00019 2.25351 A29 1.84406 0.00004 0.00107 -0.00054 0.00049 1.84455 A30 2.18529 0.00009 0.00085 -0.00015 0.00069 2.18598 A31 1.84070 -0.00003 -0.00058 0.00026 -0.00030 1.84040 A32 2.25718 -0.00006 -0.00027 -0.00011 -0.00039 2.25680 A33 1.96568 0.00006 0.00026 -0.00002 0.00024 1.96592 A34 2.15352 -0.00001 0.00001 0.00012 0.00013 2.15365 A35 2.08376 0.00008 -0.00008 0.00051 0.00043 2.08419 A36 2.04506 -0.00007 0.00006 -0.00065 -0.00059 2.04447 A37 2.20909 -0.00003 -0.00044 0.00020 -0.00024 2.20885 A38 2.09751 -0.00014 -0.00153 -0.00014 -0.00166 2.09585 A39 1.97452 0.00016 0.00197 -0.00019 0.00178 1.97630 A40 2.08077 0.00007 0.00075 -0.00030 0.00045 2.08121 A41 1.90762 -0.00002 -0.00049 0.00008 -0.00041 1.90721 A42 2.29474 -0.00005 -0.00026 0.00024 -0.00002 2.29473 A43 2.07319 0.00006 0.00094 -0.00028 0.00066 2.07385 A44 1.93632 0.00003 0.00029 -0.00005 0.00023 1.93656 A45 2.27363 -0.00009 -0.00124 0.00034 -0.00089 2.27274 A46 1.82883 -0.00002 0.00023 -0.00026 -0.00004 1.82879 A47 1.97481 -0.00002 -0.00097 0.00059 -0.00038 1.97443 A48 2.12159 0.00003 0.00106 -0.00060 0.00044 2.12203 A49 2.18608 -0.00001 -0.00003 -0.00011 -0.00017 2.18592 A50 1.97454 -0.00017 0.00223 -0.00413 -0.00192 1.97262 A51 2.05365 -0.00013 0.00008 -0.00224 -0.00217 2.05148 A52 1.98862 0.00013 -0.00180 0.00022 -0.00160 1.98702 A53 1.78047 0.00007 0.00055 -0.00001 0.00053 1.78100 A54 1.92653 -0.00006 0.00069 -0.00029 0.00040 1.92693 A55 1.96973 -0.00000 -0.00177 0.00033 -0.00143 1.96830 A56 1.93195 0.00007 0.00124 0.00042 0.00166 1.93362 A57 1.95054 -0.00007 -0.00027 -0.00043 -0.00070 1.94983 A58 1.90262 0.00000 -0.00032 -0.00002 -0.00034 1.90228 A59 1.79506 -0.00012 -0.00011 -0.00067 -0.00078 1.79427 A60 1.95521 0.00004 -0.00063 0.00075 0.00012 1.95532 A61 1.94823 0.00006 0.00060 -0.00023 0.00037 1.94859 A62 1.86435 -0.00003 0.00027 -0.00083 -0.00055 1.86380 A63 1.96011 0.00008 0.00071 0.00028 0.00100 1.96111 A64 1.93529 -0.00004 -0.00078 0.00060 -0.00019 1.93510 A65 1.89623 -0.00000 -0.00020 0.00024 0.00004 1.89627 A66 1.94708 -0.00034 -0.00084 -0.00082 -0.00166 1.94542 A67 1.90138 0.00002 0.00303 -0.00156 0.00147 1.90286 D1 0.70152 0.00032 0.00607 0.00251 0.00858 0.71010 D2 -1.11211 0.00018 0.00321 0.00341 0.00662 -1.10548 D3 2.99018 0.00008 0.00205 0.00462 0.00667 2.99686 D4 0.57204 -0.00015 -0.00225 -0.00086 -0.00311 0.56894 D5 2.47293 0.00001 -0.00212 -0.00041 -0.00253 2.47040 D6 -1.61263 0.00009 0.00132 -0.00295 -0.00163 -1.61426 D7 -1.87086 -0.00033 -0.01851 0.00214 -0.01637 -1.88723 D8 2.53499 0.00000 -0.01448 -0.00057 -0.01504 2.51994 D9 0.26821 -0.00010 -0.01670 0.00104 -0.01566 0.25255 D10 -1.84600 0.00032 0.00103 -0.00085 0.00017 -1.84583 D11 0.30915 0.00008 0.00331 -0.00075 0.00256 0.31172 D12 2.36851 0.00033 0.00152 0.00157 0.00309 2.37160 D13 1.14041 -0.00013 -0.00539 0.00225 -0.00313 1.13728 D14 -3.06314 -0.00010 -0.00329 0.00138 -0.00191 -3.06505 D15 -0.91678 -0.00010 -0.00656 0.00279 -0.00376 -0.92055 D16 -1.01848 -0.00002 -0.00689 0.00125 -0.00564 -1.02411 D17 1.06117 0.00001 -0.00479 0.00038 -0.00442 1.05674 D18 -3.07567 0.00000 -0.00806 0.00179 -0.00628 -3.08194 D19 -3.10244 -0.00003 -0.00784 0.00311 -0.00473 -3.10717 D20 -1.02280 0.00001 -0.00575 0.00224 -0.00351 -1.02631 D21 1.12356 -0.00000 -0.00901 0.00365 -0.00536 1.11819 D22 2.26173 -0.00030 -0.00598 -0.00255 -0.00853 2.25320 D23 0.10190 0.00003 -0.00583 -0.00092 -0.00675 0.09515 D24 -1.95879 -0.00015 -0.00540 -0.00177 -0.00716 -1.96595 D25 -1.79039 -0.00001 -0.00087 0.00266 0.00179 -1.78860 D26 2.49688 0.00007 -0.00085 0.00367 0.00282 2.49970 D27 0.31467 0.00004 0.00021 0.00248 0.00269 0.31736 D28 0.32552 -0.00004 0.00312 0.00132 0.00445 0.32997 D29 -1.67040 0.00004 0.00314 0.00233 0.00548 -1.66492 D30 2.43058 0.00001 0.00420 0.00115 0.00535 2.43593 D31 2.36173 -0.00002 0.00285 0.00103 0.00389 2.36561 D32 0.36581 0.00006 0.00287 0.00204 0.00491 0.37072 D33 -1.81640 0.00003 0.00393 0.00086 0.00479 -1.81162 D34 -2.66448 0.00009 0.00438 0.00134 0.00571 -2.65877 D35 -0.48940 -0.00001 0.00576 0.00029 0.00605 -0.48334 D36 1.58710 0.00009 0.00647 0.00057 0.00704 1.59414 D37 -2.01491 -0.00004 -0.02014 -0.00172 -0.02185 -2.03676 D38 1.13619 -0.00007 -0.00886 -0.00333 -0.01220 1.12398 D39 2.22179 -0.00005 -0.02330 -0.00092 -0.02422 2.19758 D40 -0.91030 -0.00008 -0.01203 -0.00254 -0.01456 -0.92486 D41 0.04746 -0.00004 -0.02036 -0.00205 -0.02240 0.02506 D42 -3.08463 -0.00007 -0.00908 -0.00366 -0.01275 -3.09738 D43 0.67506 0.00006 -0.00316 0.00068 -0.00248 0.67258 D44 -1.37877 -0.00002 -0.00517 0.00033 -0.00485 -1.38361 D45 2.77058 0.00002 -0.00402 0.00033 -0.00369 2.76689 D46 2.77577 0.00007 -0.00044 0.00030 -0.00014 2.77563 D47 0.72195 -0.00001 -0.00245 -0.00006 -0.00251 0.71944 D48 -1.41189 0.00003 -0.00130 -0.00006 -0.00136 -1.41324 D49 -1.37712 0.00001 -0.00458 0.00150 -0.00308 -1.38021 D50 2.85224 -0.00008 -0.00660 0.00114 -0.00545 2.84679 D51 0.71840 -0.00003 -0.00544 0.00114 -0.00430 0.71411 D52 0.01274 0.00003 0.01014 -0.00077 0.00937 0.02211 D53 -3.12562 0.00003 0.01001 -0.00155 0.00847 -3.11715 D54 -3.13651 0.00006 0.00105 0.00054 0.00159 -3.13491 D55 0.00831 0.00006 0.00093 -0.00024 0.00069 0.00900 D56 3.12769 -0.00001 -0.01232 0.00360 -0.00873 3.11897 D57 -0.05211 -0.00004 -0.01192 0.00029 -0.01164 -0.06375 D58 -0.00584 -0.00004 -0.00276 0.00223 -0.00053 -0.00637 D59 3.09755 -0.00007 -0.00236 -0.00109 -0.00344 3.09411 D60 -3.12762 0.00000 -0.00025 0.00019 -0.00006 -3.12768 D61 0.00996 0.00000 -0.00009 0.00116 0.00106 0.01102 D62 3.12421 -0.00005 0.00033 -0.00088 -0.00055 3.12366 D63 -0.00850 -0.00006 0.00100 -0.00167 -0.00066 -0.00916 D64 -0.01398 -0.00005 0.00020 -0.00170 -0.00150 -0.01548 D65 3.13650 -0.00006 0.00087 -0.00249 -0.00162 3.13489 D66 -0.00541 0.00003 -0.00048 0.00047 -0.00001 -0.00542 D67 3.09085 0.00000 -0.00075 -0.00013 -0.00088 3.08997 D68 0.00616 -0.00001 0.00100 -0.00158 -0.00057 0.00559 D69 3.07379 -0.00004 0.00121 -0.00393 -0.00272 3.07107 D70 -3.09103 0.00001 0.00127 -0.00101 0.00026 -3.09078 D71 -0.02341 -0.00002 0.00148 -0.00337 -0.00189 -0.02530 D72 0.24191 -0.00003 -0.00399 -0.00137 -0.00537 0.23654 D73 2.61964 -0.00018 -0.00418 -0.00859 -0.01276 2.60689 D74 -2.94223 -0.00005 -0.00424 -0.00192 -0.00617 -2.94839 D75 -0.56449 -0.00020 -0.00443 -0.00914 -0.01356 -0.57805 D76 3.12319 0.00009 -0.00087 0.00295 0.00207 3.12526 D77 -0.00867 -0.00003 -0.00079 0.00094 0.00016 -0.00851 D78 0.05112 0.00012 -0.00094 0.00516 0.00421 0.05534 D79 -3.08074 0.00000 -0.00086 0.00316 0.00230 -3.07844 D80 0.01136 0.00006 0.00022 0.00053 0.00074 0.01210 D81 -3.14112 0.00007 -0.00059 0.00149 0.00089 -3.14022 D82 -3.11890 -0.00008 0.00031 -0.00180 -0.00149 -3.12038 D83 0.01181 -0.00007 -0.00050 -0.00084 -0.00134 0.01048 D84 0.00497 0.00004 -0.00262 0.00297 0.00035 0.00531 D85 -3.12641 0.00002 -0.00186 0.00207 0.00020 -3.12621 D86 0.00061 0.00000 0.00329 -0.00317 0.00012 0.00073 D87 -3.10111 0.00003 0.00284 0.00030 0.00314 -3.09797 D88 -0.60058 0.00004 0.00023 -0.00109 -0.00086 -0.60145 D89 1.46040 0.00001 -0.00042 -0.00091 -0.00133 1.45906 D90 -2.69746 0.00000 -0.00078 -0.00055 -0.00133 -2.69879 D91 1.44935 0.00003 0.00185 -0.00125 0.00061 1.44995 D92 -2.77286 0.00001 0.00120 -0.00106 0.00014 -2.77272 D93 -0.64753 -0.00000 0.00085 -0.00071 0.00014 -0.64739 D94 -2.70951 0.00003 0.00212 -0.00127 0.00085 -2.70865 D95 -0.64853 0.00001 0.00148 -0.00109 0.00039 -0.64814 D96 1.47680 -0.00000 0.00112 -0.00073 0.00039 1.47719 D97 -1.10168 -0.00010 -0.00236 -0.00178 -0.00414 -1.10583 D98 -3.05461 0.00004 -0.00208 -0.00089 -0.00296 -3.05757 D99 1.08765 -0.00002 -0.00266 -0.00106 -0.00372 1.08394 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.112678 0.001800 NO RMS Displacement 0.022801 0.001200 NO Predicted change in Energy=-2.227442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.523773 -0.606501 0.727553 2 8 0 -0.090512 0.527889 1.809442 3 6 0 1.217210 0.571433 2.391906 4 6 0 1.164637 0.086720 3.837714 5 8 0 0.793386 -1.308692 3.881577 6 6 0 1.736862 -2.039512 4.699238 7 7 0 1.799136 -3.407382 4.261221 8 6 0 1.436349 -4.502997 5.019251 9 7 0 0.944022 -4.452763 6.281738 10 6 0 0.697133 -5.644584 6.775999 11 7 0 0.909953 -6.807223 6.083093 12 6 0 1.428908 -6.925708 4.742475 13 8 0 1.580971 -8.032069 4.259571 14 6 0 1.689122 -5.610156 4.215125 15 7 0 2.184563 -5.224114 2.983871 16 6 0 2.237910 -3.921984 3.039987 17 1 0 2.545060 -3.274644 2.230262 18 1 0 0.759870 -7.702765 6.534555 19 7 0 0.250601 -5.759319 8.072469 20 1 0 -0.054535 -4.877902 8.465521 21 1 0 -0.358794 -6.537280 8.290351 22 6 0 3.033819 -1.236629 4.575631 23 6 0 2.520566 0.200943 4.584510 24 8 0 2.349481 0.567574 5.947807 25 1 0 1.951074 1.451452 5.983703 26 1 0 3.206877 0.893429 4.075669 27 1 0 3.535058 -1.464429 3.629299 28 1 0 3.726657 -1.423384 5.398696 29 1 0 1.379049 -2.061621 5.731841 30 1 0 0.392509 0.658160 4.368405 31 1 0 1.934927 -0.014666 1.806940 32 1 0 1.533973 1.620004 2.375247 33 8 0 0.131432 -1.951925 1.294383 34 1 0 0.159405 -1.952181 2.278814 35 8 0 0.430963 -0.374931 -0.560299 36 1 0 -0.098333 -0.000659 -1.283642 37 8 0 -1.968007 -0.538635 0.443031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.626358 0.000000 3 C 2.681161 1.432235 0.000000 4 C 3.606160 2.425679 1.525801 0.000000 5 O 3.489392 2.906554 2.435901 1.444620 0.000000 6 C 4.789392 4.275719 3.522904 2.364430 1.446656 7 N 5.072243 5.006831 4.434404 3.576409 2.358000 8 C 6.119104 6.159870 5.718461 4.747143 3.451273 9 N 6.913547 6.773374 6.359871 5.160313 3.958364 10 C 7.965966 7.961565 7.624278 6.457549 5.214107 11 N 8.317833 8.548035 8.256139 7.254864 5.924028 12 C 7.737244 8.152756 7.859842 7.075492 5.718033 13 O 8.487883 9.059242 8.811398 8.140395 6.779894 14 C 6.488192 6.828617 6.462110 5.733404 4.406381 15 N 5.809338 6.296093 5.905468 5.474875 4.251091 16 C 4.895577 5.170799 4.653239 4.225872 3.102293 17 H 4.335303 4.645706 4.072053 3.973441 3.108081 18 H 9.258832 9.528563 9.264612 8.253052 6.922686 19 N 9.005498 8.880927 8.560464 7.276317 6.137285 20 H 8.851057 8.574804 8.258413 6.895684 5.871181 21 H 9.612350 9.591183 9.370658 8.125528 6.935628 22 C 5.278374 4.530648 3.367166 2.406162 2.346582 23 C 4.979567 3.824347 2.577501 1.552190 2.399221 24 O 6.073311 4.804291 3.731821 2.467300 3.195483 25 H 6.163372 4.737668 3.770145 2.662000 3.657536 26 H 5.232343 4.017733 2.626311 2.208652 3.272911 27 H 5.062635 4.519510 3.323897 2.840492 2.757655 28 H 6.368126 5.591153 4.395156 3.358723 3.304373 29 H 5.548063 4.924468 4.256093 2.872117 2.081677 30 H 3.961659 2.607408 2.143409 1.097433 2.065481 31 H 2.749646 2.096849 1.095817 2.174320 2.698470 32 H 3.450585 2.037597 1.095499 2.150855 3.375613 33 O 1.600237 2.542445 2.958177 3.419375 2.746909 34 H 2.164255 2.536438 2.738680 2.756408 1.839799 35 O 1.619787 2.588956 3.198329 4.482624 4.553409 36 H 2.143116 3.137927 3.945580 5.275511 5.402370 37 O 1.473557 2.555297 3.895636 4.661374 4.476816 6 7 8 9 10 6 C 0.000000 7 N 1.437639 0.000000 8 C 2.502294 1.380795 0.000000 9 N 2.992771 2.430335 1.356017 0.000000 10 C 4.288417 3.541694 2.221672 1.313654 0.000000 11 N 5.032882 3.958381 2.591970 2.363071 1.370087 12 C 4.896082 3.570335 2.438481 2.952948 2.512368 13 O 6.010686 4.629830 3.612807 4.160083 3.579618 14 C 3.603629 2.206001 1.391514 2.483067 2.746508 15 N 3.644805 2.254038 2.285301 3.606916 4.095055 16 C 2.558879 1.395976 2.213043 3.530555 4.393078 17 H 2.876556 2.167675 3.242923 4.512841 5.449328 18 H 6.032854 4.969752 3.604481 3.265018 2.073243 19 N 5.236852 4.738690 3.508060 2.322637 1.376005 20 H 5.044844 4.824382 3.773602 2.438600 2.001822 21 H 6.125176 5.539568 4.249817 3.174440 2.050646 22 C 1.530359 2.517036 3.663042 4.197805 5.452687 23 C 2.376340 3.693912 4.846811 5.198369 6.503670 24 O 2.954848 4.352899 5.235143 5.224041 6.481286 25 H 3.725932 5.157354 6.053972 5.996893 7.249402 26 H 3.339450 4.529144 5.757303 6.210396 7.505746 27 H 2.170023 2.681011 3.945813 4.762251 5.952247 28 H 2.197303 2.990893 3.856619 4.207132 5.375269 29 H 1.093063 2.037221 2.543892 2.491826 3.793798 30 H 3.032190 4.303339 5.305728 5.485120 6.753806 31 H 3.536187 4.189565 5.541898 6.379844 7.610497 32 H 4.339834 5.376042 6.670190 7.244806 8.534704 33 O 3.765384 3.701583 4.699512 5.638102 6.633541 34 H 2.890407 2.955717 3.955659 4.784551 5.843601 35 O 5.669121 5.857876 7.013067 7.981567 9.036668 36 H 6.581771 6.778765 7.896376 8.839836 9.871397 37 O 5.839006 6.082733 6.946049 7.608601 8.560384 11 12 13 14 15 11 N 0.000000 12 C 1.442432 0.000000 13 O 2.296899 1.216698 0.000000 14 C 2.351463 1.441002 2.424734 0.000000 15 N 3.706217 2.561079 3.142665 1.382199 0.000000 16 C 4.398700 3.546167 4.337251 2.128859 1.304429 17 H 5.476952 4.570260 5.261241 3.182283 2.120924 18 H 1.014070 2.064699 2.440943 3.259183 4.558598 19 N 2.343174 3.719911 4.633948 4.119551 5.469962 20 H 3.213795 4.500576 5.505785 4.652140 5.931434 21 H 2.560190 3.991764 4.716383 4.654137 6.029245 22 C 6.149372 5.913476 6.956197 4.589762 4.376639 23 C 7.345353 7.211506 8.292822 5.881888 5.666232 24 O 7.515196 7.645231 8.797420 6.450008 6.508130 25 H 8.324634 8.484699 9.646076 7.284421 7.322342 26 H 8.282853 8.046410 9.074244 6.679794 6.297736 27 H 6.438768 5.958238 6.881104 4.575776 4.046683 28 H 6.114568 5.998821 7.041043 4.804316 4.759725 29 H 4.781649 4.963937 6.152609 3.871521 4.266327 30 H 7.677229 7.663492 8.771794 6.402850 6.303137 31 H 8.091655 7.525684 8.391628 6.096661 5.346571 32 H 9.227984 8.868146 9.834399 7.462201 6.901858 33 O 6.863801 6.189612 6.918212 4.933537 4.216270 34 H 6.213477 5.693613 6.550517 4.412495 3.912021 35 O 9.259508 8.486931 9.120605 7.196890 6.257062 36 H 10.080414 9.306065 9.902061 8.055922 7.120938 37 O 8.910003 8.415399 9.127583 7.302302 6.756731 16 17 18 19 20 16 C 0.000000 17 H 1.081224 0.000000 18 H 5.356389 6.428226 0.000000 19 N 5.714111 6.750521 2.530122 0.000000 20 H 5.967034 6.943110 3.517348 1.012173 0.000000 21 H 6.414746 7.470063 2.385913 1.011958 1.696112 22 C 3.194184 3.145337 7.128755 6.358373 6.158575 23 C 4.411800 4.197950 8.328944 7.269341 6.891157 24 O 5.350140 5.349862 8.442134 6.996360 6.463078 25 H 6.133642 6.064414 9.247815 7.697387 7.088202 26 H 5.019934 4.606122 9.269763 8.305001 7.950841 27 H 2.840680 2.492845 7.420176 6.998250 6.922862 28 H 3.744714 3.855166 7.037231 6.167038 5.969634 29 H 3.382997 3.884850 5.731512 4.519392 4.178470 30 H 5.113504 4.967099 8.644780 7.411090 6.901752 31 H 4.108447 3.343488 9.101536 8.665728 8.482082 32 H 5.625926 5.000089 10.237827 9.410622 9.046413 33 O 3.371278 2.907070 7.805542 7.775146 7.747331 34 H 2.963054 2.728115 7.179213 6.933185 6.846967 35 O 5.367374 4.545874 10.205013 10.175896 10.098410 36 H 6.287177 5.482155 11.008321 10.991848 10.901174 37 O 5.990072 5.572047 9.791462 9.507160 9.319386 21 22 23 24 25 21 H 0.000000 22 C 7.307933 0.000000 23 C 8.211432 1.526473 0.000000 24 O 7.956206 2.367770 1.422064 0.000000 25 H 8.629946 3.221922 1.961080 0.970184 0.000000 26 H 9.257051 2.194780 1.099763 2.084757 2.351388 27 H 7.913363 1.094842 2.171425 3.303046 4.068733 28 H 7.155733 1.091942 2.180823 2.482347 3.429229 29 H 5.440368 2.180756 2.781838 2.810880 3.568239 30 H 8.229245 3.257252 2.187322 2.516438 2.380677 31 H 9.478411 3.219690 2.846815 4.202100 4.426637 32 H 10.252430 3.905327 2.804986 3.812592 3.636391 33 O 8.379103 4.438704 4.600841 5.737768 6.073203 34 H 7.578274 3.748285 3.940464 4.960556 5.340506 35 O 10.813523 5.821955 5.582754 6.850144 6.962067 36 H 11.595542 6.757890 6.429190 7.655622 7.689148 37 O 10.007684 6.525630 6.151920 7.082864 7.072389 26 27 28 29 30 26 H 0.000000 27 H 2.422074 0.000000 28 H 2.718123 1.780214 0.000000 29 H 3.849179 3.070130 2.455523 0.000000 30 H 2.839316 3.863584 4.063357 3.198348 0.000000 31 H 2.754927 2.825459 4.253879 4.461375 3.064776 32 H 2.493582 3.884677 4.817813 4.984485 2.490134 33 O 5.028912 4.156219 5.481823 4.610815 4.041079 34 H 4.540184 3.668343 4.768498 3.663728 3.351807 35 O 5.550372 5.326832 6.889882 6.582919 5.035959 36 H 6.359718 6.283402 7.829964 7.459706 5.711445 37 O 6.482768 6.425972 7.600697 6.441566 4.734228 31 32 33 34 35 31 H 0.000000 32 H 1.776481 0.000000 33 O 2.695975 3.986737 0.000000 34 H 2.670039 3.828740 0.984828 0.000000 35 O 2.827635 3.716696 2.452851 3.259145 0.000000 36 H 3.699465 4.321856 3.241364 4.070130 0.971318 37 O 4.167456 4.545002 2.670174 3.145488 2.605481 36 37 36 H 0.000000 37 O 2.601249 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.548003 -1.543949 -0.606083 2 8 0 3.790528 0.061605 -0.697839 3 6 0 3.324499 0.965767 0.310430 4 6 0 2.110189 1.737782 -0.197028 5 8 0 1.003186 0.835920 -0.416386 6 6 0 -0.177765 1.341542 0.248834 7 7 0 -1.041758 0.247280 0.599424 8 6 0 -2.316561 0.050484 0.106734 9 7 0 -2.936537 0.845671 -0.799958 10 6 0 -4.152850 0.437619 -1.082382 11 7 0 -4.723908 -0.675083 -0.522984 12 6 0 -4.117795 -1.558480 0.442857 13 8 0 -4.755900 -2.503952 0.866247 14 6 0 -2.784080 -1.098786 0.736747 15 7 0 -1.829303 -1.617404 1.591096 16 6 0 -0.814412 -0.804330 1.488906 17 1 0 0.134332 -0.924175 1.993453 18 1 0 -5.688285 -0.910284 -0.730338 19 7 0 -4.931685 1.178213 -1.941641 20 1 0 -4.404542 1.874625 -2.453132 21 1 0 -5.608213 0.680837 -2.506430 22 6 0 0.376881 2.158540 1.417970 23 6 0 1.600999 2.821000 0.791232 24 8 0 1.138194 3.983841 0.116044 25 1 0 1.883991 4.385320 -0.357095 26 1 0 2.365279 3.079849 1.538462 27 1 0 0.670782 1.497752 2.239955 28 1 0 -0.334741 2.897083 1.792787 29 1 0 -0.741741 1.970738 -0.444585 30 1 0 2.367336 2.196889 -1.160073 31 1 0 3.093563 0.439367 1.243375 32 1 0 4.142167 1.668470 0.504714 33 8 0 2.050296 -1.678270 -0.058735 34 1 0 1.482233 -0.940010 -0.378365 35 8 0 4.351404 -2.036574 0.711329 36 1 0 5.136697 -2.536817 0.434689 37 8 0 3.950895 -2.209818 -1.857350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3721509 0.1350205 0.1131945 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2236.7945785833 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 -0.003676 0.000018 -0.001430 Ang= -0.45 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) = -1531.26058677 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000266892 0.000707789 -0.000284678 2 8 0.000137656 -0.000227421 0.000212102 3 6 -0.000250066 0.000076321 -0.000334630 4 6 -0.000067488 0.000072747 0.000062955 5 8 0.000065165 0.000091374 0.000083440 6 6 -0.000170040 -0.000177791 -0.000006103 7 7 0.000046312 0.000178647 -0.000171303 8 6 0.000109306 -0.000096477 -0.000096313 9 7 -0.000136903 -0.000144277 0.000118982 10 6 0.000036945 0.000298963 -0.000189675 11 7 0.000090657 -0.000060062 -0.000322210 12 6 -0.000113055 0.000021481 0.000467945 13 8 -0.000026556 -0.000074013 -0.000068573 14 6 0.000040856 0.000074926 -0.000106297 15 7 -0.000121997 0.000021912 -0.000015346 16 6 0.000075527 -0.000019128 0.000104006 17 1 -0.000014361 0.000023911 0.000019086 18 1 0.000077670 0.000001039 0.000039417 19 7 -0.000050156 -0.000255507 0.000325530 20 1 0.000061599 0.000054463 -0.000079300 21 1 -0.000042504 0.000082979 -0.000087048 22 6 0.000096474 0.000068165 0.000021853 23 6 0.000030278 -0.000012098 -0.000155046 24 8 -0.000011564 -0.000027513 0.000111517 25 1 0.000017740 0.000008998 -0.000006310 26 1 -0.000055329 0.000003160 0.000020576 27 1 -0.000035956 -0.000044906 -0.000008287 28 1 0.000023931 0.000007312 -0.000018379 29 1 -0.000024797 0.000026620 -0.000009781 30 1 -0.000045744 -0.000038562 -0.000065269 31 1 0.000032529 0.000025980 -0.000012934 32 1 0.000133849 0.000029516 0.000035518 33 8 0.000121691 -0.000593975 0.000028409 34 1 0.000120236 -0.000059363 0.000158301 35 8 0.000132644 0.000074513 0.000248438 36 1 -0.000120803 -0.000151527 0.000014876 37 8 0.000103148 0.000031805 -0.000035470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707789 RMS 0.000152414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714043 RMS 0.000090722 Search for a local minimum. Step number 28 out of a maximum of 215 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 22 23 24 25 26 27 28 DE= -2.62D-05 DEPred=-2.23D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 1.1201D+00 2.0725D-01 Trust test= 1.18D+00 RLast= 6.91D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 -1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 0 1 1 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00297 0.00593 0.00657 0.00746 0.00764 Eigenvalues --- 0.00865 0.01147 0.01371 0.01580 0.01628 Eigenvalues --- 0.01663 0.01889 0.02002 0.02064 0.02191 Eigenvalues --- 0.02313 0.02409 0.02611 0.03158 0.03422 Eigenvalues --- 0.03612 0.04148 0.04239 0.04526 0.04717 Eigenvalues --- 0.05087 0.05528 0.05633 0.05757 0.06107 Eigenvalues --- 0.06302 0.06736 0.06994 0.07700 0.08237 Eigenvalues --- 0.08564 0.09599 0.11527 0.12310 0.13656 Eigenvalues --- 0.13712 0.14057 0.15180 0.15704 0.15999 Eigenvalues --- 0.16012 0.16071 0.16142 0.16292 0.16928 Eigenvalues --- 0.17399 0.18095 0.20104 0.21476 0.22118 Eigenvalues --- 0.22669 0.23706 0.23910 0.24199 0.24985 Eigenvalues --- 0.25091 0.25212 0.25539 0.26113 0.27599 Eigenvalues --- 0.29033 0.29939 0.30598 0.31564 0.31925 Eigenvalues --- 0.34043 0.34104 0.34142 0.34315 0.34324 Eigenvalues --- 0.34364 0.34389 0.35250 0.35958 0.38230 Eigenvalues --- 0.39239 0.40266 0.41560 0.42275 0.43639 Eigenvalues --- 0.44137 0.45016 0.45302 0.46157 0.47099 Eigenvalues --- 0.47166 0.48557 0.50013 0.51282 0.51846 Eigenvalues --- 0.52026 0.52896 0.53774 0.54002 0.58411 Eigenvalues --- 0.59756 0.62285 0.79090 0.93082 1.27931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 RFO step: Lambda=-1.13910974D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48190 -0.46119 -0.01505 0.00016 -0.00583 Iteration 1 RMS(Cart)= 0.00944789 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00004852 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07337 -0.00012 -0.00016 -0.00014 -0.00031 3.07306 R2 3.02401 0.00071 -0.00095 0.00166 0.00072 3.02473 R3 3.06095 -0.00021 -0.00015 -0.00005 -0.00020 3.06075 R4 2.78462 -0.00009 0.00004 -0.00016 -0.00012 2.78450 R5 2.70653 -0.00034 -0.00026 -0.00019 -0.00045 2.70608 R6 2.88335 -0.00005 -0.00039 0.00042 0.00003 2.88337 R7 2.07079 0.00001 0.00023 -0.00014 0.00009 2.07088 R8 2.07019 0.00007 -0.00013 0.00020 0.00007 2.07026 R9 2.72994 -0.00011 0.00030 -0.00014 0.00016 2.73010 R10 2.93321 -0.00001 -0.00014 0.00006 -0.00008 2.93313 R11 2.07385 -0.00002 -0.00008 -0.00005 -0.00013 2.07372 R12 2.73378 -0.00013 0.00018 -0.00012 0.00006 2.73385 R13 2.71674 -0.00008 0.00048 -0.00031 0.00016 2.71691 R14 2.89196 0.00008 -0.00032 0.00051 0.00019 2.89215 R15 2.06559 -0.00000 0.00003 -0.00003 -0.00000 2.06559 R16 2.60932 0.00006 -0.00022 0.00020 -0.00002 2.60930 R17 2.63801 -0.00008 -0.00020 0.00011 -0.00009 2.63792 R18 2.56250 0.00011 0.00009 0.00019 0.00028 2.56279 R19 2.62958 -0.00005 0.00009 -0.00012 -0.00002 2.62956 R20 2.48245 -0.00015 -0.00004 -0.00024 -0.00028 2.48216 R21 2.58909 0.00004 0.00034 -0.00034 -0.00000 2.58909 R22 2.60027 0.00017 0.00011 0.00099 0.00110 2.60137 R23 2.72580 -0.00031 0.00060 -0.00062 -0.00003 2.72577 R24 1.91631 0.00001 -0.00003 0.00003 0.00000 1.91632 R25 2.29923 0.00009 -0.00013 0.00010 -0.00003 2.29920 R26 2.72310 0.00011 0.00005 0.00014 0.00020 2.72330 R27 2.61198 -0.00002 -0.00029 0.00017 -0.00012 2.61185 R28 2.46501 0.00001 0.00034 -0.00023 0.00011 2.46512 R29 2.04322 -0.00000 -0.00016 0.00010 -0.00006 2.04316 R30 1.91273 -0.00000 0.00013 0.00013 0.00026 1.91299 R31 1.91232 -0.00006 0.00028 -0.00003 0.00025 1.91258 R32 2.88462 0.00005 -0.00021 0.00020 -0.00001 2.88461 R33 2.06895 -0.00000 0.00013 -0.00009 0.00004 2.06899 R34 2.06347 0.00000 0.00004 -0.00000 0.00004 2.06351 R35 2.68731 0.00010 0.00008 -0.00005 0.00002 2.68734 R36 2.07825 -0.00004 -0.00001 -0.00008 -0.00009 2.07816 R37 1.83338 0.00000 -0.00001 0.00001 -0.00000 1.83338 R38 1.86106 0.00016 -0.00006 0.00030 0.00024 1.86130 R39 1.83552 -0.00000 -0.00019 0.00014 -0.00006 1.83547 A1 1.81494 0.00017 -0.00108 0.00078 -0.00030 1.81464 A2 1.84644 -0.00004 0.00014 -0.00037 -0.00024 1.84620 A3 1.93630 -0.00001 0.00035 -0.00005 0.00030 1.93660 A4 1.73199 -0.00015 0.00122 -0.00082 0.00040 1.73238 A5 2.10413 -0.00001 -0.00036 0.00009 -0.00027 2.10387 A6 2.00159 0.00004 -0.00024 0.00031 0.00006 2.00165 A7 2.13528 -0.00022 -0.00046 -0.00011 -0.00058 2.13470 A8 1.92223 -0.00034 0.00038 -0.00037 0.00001 1.92223 A9 1.94407 0.00007 0.00051 -0.00054 -0.00002 1.94405 A10 1.86181 0.00023 -0.00026 0.00064 0.00039 1.86220 A11 1.93744 0.00006 0.00041 -0.00019 0.00021 1.93766 A12 1.90545 0.00006 -0.00121 0.00095 -0.00026 1.90519 A13 1.89066 -0.00006 0.00009 -0.00042 -0.00033 1.89033 A14 1.92248 -0.00009 0.00165 -0.00100 0.00066 1.92314 A15 1.98496 0.00000 -0.00176 0.00087 -0.00089 1.98407 A16 1.89341 0.00003 0.00003 0.00006 0.00009 1.89350 A17 1.85560 0.00003 0.00048 -0.00061 -0.00014 1.85546 A18 1.88333 -0.00002 -0.00053 0.00010 -0.00043 1.88290 A19 1.92158 0.00006 0.00018 0.00054 0.00073 1.92231 A20 1.91509 0.00007 -0.00039 0.00081 0.00041 1.91550 A21 1.91421 -0.00003 0.00075 -0.00044 0.00031 1.91452 A22 1.81525 -0.00003 0.00080 -0.00055 0.00024 1.81549 A23 1.90781 0.00001 -0.00016 0.00016 0.00000 1.90782 A24 2.02401 -0.00001 -0.00059 0.00012 -0.00047 2.02354 A25 1.85747 0.00005 -0.00084 0.00074 -0.00010 1.85737 A26 1.94372 0.00001 0.00012 -0.00007 0.00005 1.94377 A27 2.18501 0.00004 -0.00018 0.00000 -0.00020 2.18481 A28 2.25351 -0.00001 -0.00011 0.00019 0.00007 2.25357 A29 1.84455 -0.00003 0.00025 -0.00021 0.00004 1.84459 A30 2.18598 0.00001 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2.12194 A49 2.18592 0.00002 -0.00008 0.00019 0.00011 2.18602 A50 1.97262 -0.00015 -0.00090 -0.00146 -0.00238 1.97025 A51 2.05148 -0.00005 -0.00106 -0.00112 -0.00220 2.04928 A52 1.98702 0.00008 -0.00084 -0.00088 -0.00174 1.98527 A53 1.78100 -0.00000 0.00027 -0.00020 0.00007 1.78107 A54 1.92693 -0.00005 0.00020 -0.00060 -0.00040 1.92652 A55 1.96830 0.00003 -0.00072 0.00055 -0.00017 1.96814 A56 1.93362 0.00000 0.00082 -0.00011 0.00071 1.93433 A57 1.94983 0.00002 -0.00035 0.00023 -0.00011 1.94972 A58 1.90228 -0.00000 -0.00017 0.00009 -0.00008 1.90220 A59 1.79427 -0.00005 -0.00038 0.00016 -0.00023 1.79405 A60 1.95532 0.00004 0.00004 0.00017 0.00021 1.95553 A61 1.94859 -0.00000 0.00019 -0.00041 -0.00022 1.94837 A62 1.86380 0.00001 -0.00026 0.00002 -0.00024 1.86356 A63 1.96111 0.00001 0.00049 -0.00008 0.00040 1.96151 A64 1.93510 -0.00001 -0.00010 0.00016 0.00006 1.93517 A65 1.89627 -0.00001 0.00002 -0.00002 0.00000 1.89627 A66 1.94542 0.00019 -0.00081 0.00108 0.00027 1.94569 A67 1.90286 -0.00020 0.00075 -0.00119 -0.00043 1.90242 D1 0.71010 0.00002 0.00432 0.00094 0.00526 0.71536 D2 -1.10548 0.00014 0.00333 0.00168 0.00501 -1.10047 D3 2.99686 0.00012 0.00332 0.00158 0.00490 3.00176 D4 0.56894 0.00001 -0.00116 -0.00134 -0.00250 0.56643 D5 2.47040 -0.00004 -0.00091 -0.00180 -0.00271 2.46769 D6 -1.61426 -0.00011 -0.00042 -0.00203 -0.00245 -1.61671 D7 -1.88723 -0.00005 -0.00833 -0.00122 -0.00955 -1.89677 D8 2.51994 -0.00016 -0.00763 -0.00167 -0.00930 2.51065 D9 0.25255 -0.00007 -0.00794 -0.00136 -0.00930 0.24326 D10 -1.84583 0.00011 -0.00002 -0.00117 -0.00119 -1.84702 D11 0.31172 -0.00002 0.00113 -0.00206 -0.00093 0.31079 D12 2.37160 0.00008 0.00137 -0.00248 -0.00111 2.37049 D13 1.13728 -0.00012 -0.00161 0.00024 -0.00137 1.13591 D14 -3.06505 -0.00015 -0.00099 -0.00067 -0.00167 -3.06672 D15 -0.92055 -0.00005 -0.00193 0.00066 -0.00128 -0.92182 D16 -1.02411 -0.00001 -0.00281 0.00132 -0.00149 -1.02560 D17 1.05674 -0.00003 -0.00220 0.00041 -0.00179 1.05495 D18 -3.08194 0.00006 -0.00314 0.00174 -0.00140 -3.08334 D19 -3.10717 -0.00000 -0.00241 0.00136 -0.00104 -3.10821 D20 -1.02631 -0.00003 -0.00180 0.00045 -0.00135 -1.02766 D21 1.11819 0.00006 -0.00274 0.00178 -0.00095 1.11724 D22 2.25320 -0.00004 -0.00423 -0.00038 -0.00462 2.24858 D23 0.09515 -0.00000 -0.00337 -0.00046 -0.00383 0.09131 D24 -1.96595 -0.00007 -0.00357 -0.00082 -0.00439 -1.97034 D25 -1.78860 0.00010 0.00089 0.00194 0.00282 -1.78577 D26 2.49970 0.00010 0.00138 0.00176 0.00313 2.50283 D27 0.31736 0.00008 0.00133 0.00173 0.00306 0.32042 D28 0.32997 0.00000 0.00221 0.00079 0.00301 0.33298 D29 -1.66492 0.00000 0.00270 0.00062 0.00332 -1.66160 D30 2.43593 -0.00002 0.00266 0.00059 0.00324 2.43917 D31 2.36561 0.00002 0.00195 0.00085 0.00279 2.36841 D32 0.37072 0.00002 0.00244 0.00067 0.00311 0.37383 D33 -1.81162 -0.00000 0.00239 0.00064 0.00303 -1.80859 D34 -2.65877 0.00006 0.00285 0.00052 0.00337 -2.65540 D35 -0.48334 0.00001 0.00304 0.00008 0.00312 -0.48022 D36 1.59414 0.00001 0.00353 -0.00022 0.00331 1.59745 D37 -2.03676 -0.00004 -0.01103 0.00142 -0.00961 -2.04637 D38 1.12398 -0.00004 -0.00603 0.00238 -0.00366 1.12033 D39 2.19758 0.00003 -0.01222 0.00238 -0.00984 2.18774 D40 -0.92486 0.00003 -0.00722 0.00334 -0.00389 -0.92875 D41 0.02506 -0.00001 -0.01130 0.00180 -0.00950 0.01556 D42 -3.09738 -0.00002 -0.00630 0.00276 -0.00355 -3.10092 D43 0.67258 -0.00001 -0.00126 0.00019 -0.00108 0.67151 D44 -1.38361 0.00001 -0.00244 0.00068 -0.00176 -1.38537 D45 2.76689 0.00002 -0.00187 0.00062 -0.00125 2.76565 D46 2.77563 -0.00008 -0.00010 -0.00069 -0.00079 2.77484 D47 0.71944 -0.00006 -0.00128 -0.00019 -0.00147 0.71796 D48 -1.41324 -0.00004 -0.00070 -0.00026 -0.00096 -1.41420 D49 -1.38021 -0.00001 -0.00159 0.00035 -0.00124 -1.38145 D50 2.84679 0.00001 -0.00277 0.00085 -0.00192 2.84486 D51 0.71411 0.00002 -0.00219 0.00078 -0.00141 0.71269 D52 0.02211 -0.00001 0.00478 0.00054 0.00532 0.02744 D53 -3.11715 -0.00003 0.00435 -0.00000 0.00434 -3.11281 D54 -3.13491 -0.00000 0.00076 -0.00023 0.00053 -3.13439 D55 0.00900 -0.00002 0.00032 -0.00077 -0.00045 0.00855 D56 3.11897 0.00005 -0.00448 0.00008 -0.00441 3.11456 D57 -0.06375 0.00000 -0.00596 -0.00112 -0.00707 -0.07082 D58 -0.00637 0.00005 -0.00024 0.00089 0.00065 -0.00572 D59 3.09411 -0.00001 -0.00171 -0.00030 -0.00202 3.09209 D60 -3.12768 -0.00000 -0.00006 -0.00012 -0.00018 -3.12785 D61 0.01102 0.00002 0.00049 0.00056 0.00105 0.01207 D62 3.12366 -0.00000 -0.00025 0.00018 -0.00007 3.12359 D63 -0.00916 -0.00001 -0.00031 0.00047 0.00016 -0.00900 D64 -0.01548 -0.00002 -0.00071 -0.00039 -0.00110 -0.01659 D65 3.13489 -0.00003 -0.00077 -0.00010 -0.00088 3.13401 D66 -0.00542 -0.00000 -0.00001 -0.00016 -0.00017 -0.00558 D67 3.08997 0.00000 -0.00044 0.00008 -0.00036 3.08962 D68 0.00559 -0.00001 -0.00023 -0.00039 -0.00062 0.00497 D69 3.07107 -0.00003 -0.00127 -0.00183 -0.00310 3.06797 D70 -3.09078 -0.00002 0.00018 -0.00063 -0.00045 -3.09123 D71 -0.02530 -0.00004 -0.00086 -0.00207 -0.00293 -0.02823 D72 0.23654 -0.00001 -0.00261 -0.00066 -0.00328 0.23327 D73 2.60689 -0.00011 -0.00627 -0.00509 -0.01136 2.59553 D74 -2.94839 -0.00001 -0.00300 -0.00043 -0.00344 -2.95184 D75 -0.57805 -0.00011 -0.00666 -0.00487 -0.01152 -0.58958 D76 3.12526 0.00003 0.00099 -0.00003 0.00096 3.12622 D77 -0.00851 0.00001 0.00003 0.00052 0.00055 -0.00796 D78 0.05534 0.00005 0.00203 0.00129 0.00333 0.05866 D79 -3.07844 0.00003 0.00106 0.00185 0.00291 -3.07553 D80 0.01210 0.00000 0.00038 -0.00015 0.00023 0.01233 D81 -3.14022 0.00001 0.00046 -0.00051 -0.00005 -3.14027 D82 -3.12038 -0.00001 -0.00075 0.00049 -0.00026 -3.12064 D83 0.01048 -0.00001 -0.00067 0.00013 -0.00053 0.00994 D84 0.00531 0.00003 0.00016 0.00006 0.00023 0.00554 D85 -3.12621 0.00003 0.00009 0.00040 0.00049 -3.12572 D86 0.00073 -0.00005 0.00005 -0.00059 -0.00054 0.00019 D87 -3.09797 0.00001 0.00158 0.00067 0.00225 -3.09573 D88 -0.60145 0.00002 -0.00041 -0.00078 -0.00119 -0.60263 D89 1.45906 0.00004 -0.00064 -0.00051 -0.00115 1.45791 D90 -2.69879 0.00005 -0.00065 -0.00035 -0.00099 -2.69978 D91 1.44995 -0.00004 0.00033 -0.00163 -0.00130 1.44865 D92 -2.77272 -0.00002 0.00009 -0.00136 -0.00127 -2.77399 D93 -0.64739 -0.00001 0.00009 -0.00120 -0.00111 -0.64849 D94 -2.70865 -0.00003 0.00045 -0.00143 -0.00098 -2.70963 D95 -0.64814 -0.00000 0.00022 -0.00116 -0.00094 -0.64908 D96 1.47719 0.00000 0.00022 -0.00100 -0.00078 1.47641 D97 -1.10583 -0.00003 -0.00201 -0.00037 -0.00238 -1.10821 D98 -3.05757 0.00001 -0.00144 -0.00065 -0.00209 -3.05966 D99 1.08394 -0.00001 -0.00181 -0.00066 -0.00247 1.08147 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.049169 0.001800 NO RMS Displacement 0.009444 0.001200 NO Predicted change in Energy=-5.701638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.516822 -0.602023 0.722236 2 8 0 -0.085269 0.531750 1.805209 3 6 0 1.220578 0.572518 2.391479 4 6 0 1.162375 0.089572 3.837677 5 8 0 0.785581 -1.304394 3.883027 6 6 0 1.727497 -2.039105 4.699057 7 7 0 1.786603 -3.406455 4.258700 8 6 0 1.431586 -4.503110 5.018879 9 7 0 0.945493 -4.454382 6.284000 10 6 0 0.705203 -5.646801 6.779675 11 7 0 0.918218 -6.808879 6.085888 12 6 0 1.429815 -6.925979 4.742339 13 8 0 1.582154 -8.031863 4.258469 14 6 0 1.682903 -5.609575 4.213366 15 7 0 2.170075 -5.222081 2.979346 16 6 0 2.220269 -3.919756 3.035151 17 1 0 2.519041 -3.271437 2.223116 18 1 0 0.775940 -7.704583 6.539554 19 7 0 0.265901 -5.763306 8.079070 20 1 0 -0.036739 -4.881231 8.472926 21 1 0 -0.347793 -6.538386 8.295777 22 6 0 3.026738 -1.239561 4.576560 23 6 0 2.517460 0.199413 4.586569 24 8 0 2.345593 0.564466 5.950204 25 1 0 1.951334 1.450168 5.986924 26 1 0 3.206012 0.890925 4.079537 27 1 0 3.527684 -1.468666 3.630366 28 1 0 3.718639 -1.428915 5.399844 29 1 0 1.369936 -2.062258 5.731724 30 1 0 0.391124 0.664452 4.365783 31 1 0 1.938588 -0.015934 1.809155 32 1 0 1.540483 1.620173 2.374861 33 8 0 0.127713 -1.949983 1.296299 34 1 0 0.150943 -1.947792 2.280978 35 8 0 0.447935 -0.377007 -0.559160 36 1 0 -0.076617 -0.009256 -1.289231 37 8 0 -1.958645 -0.527765 0.427601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.626196 0.000000 3 C 2.680388 1.431996 0.000000 4 C 3.606103 2.425502 1.525816 0.000000 5 O 3.490012 2.906395 2.436542 1.444705 0.000000 6 C 4.787200 4.274315 3.521712 2.364869 1.446689 7 N 5.067266 5.003297 4.431605 3.576189 2.358354 8 C 6.121758 6.162657 5.719244 4.749783 3.455324 9 N 6.921868 6.781117 6.363734 5.165177 3.963921 10 C 7.977199 7.971490 7.629010 6.462997 5.220491 11 N 8.327855 8.556637 8.259849 7.259662 5.930391 12 C 7.742290 8.157202 7.861156 7.078693 5.723257 13 O 8.491947 9.062795 8.812023 8.143156 6.784860 14 C 6.488633 6.829460 6.461524 5.735187 4.410090 15 N 5.801629 6.290608 5.901229 5.474107 4.252262 16 C 4.883503 5.161800 4.646958 4.223494 3.101184 17 H 4.312178 4.628316 4.060830 3.967837 3.103135 18 H 9.271396 9.539019 9.269014 8.258227 6.929620 19 N 9.020782 8.894514 8.567541 7.283492 6.144813 20 H 8.866527 8.588432 8.264879 6.901615 5.876831 21 H 9.624319 9.601209 9.374726 8.129274 6.939133 22 C 5.274380 4.527970 3.364583 2.405908 2.346908 23 C 4.978176 3.823690 2.576728 1.552147 2.399127 24 O 6.073366 4.805325 3.732325 2.467448 3.193665 25 H 6.166055 4.741095 3.772466 2.663258 3.656908 26 H 5.230665 4.016728 2.625428 2.208420 3.273611 27 H 5.056315 4.515118 3.320242 2.840030 2.758614 28 H 6.364189 5.588857 4.392755 3.358668 3.304401 29 H 5.548614 4.925852 4.256946 2.874172 2.081708 30 H 3.962798 2.607892 2.143438 1.097366 2.065189 31 H 2.748442 2.096658 1.095863 2.174521 2.700093 32 H 3.449903 2.037704 1.095535 2.150706 3.376024 33 O 1.600616 2.542312 2.959186 3.418904 2.746040 34 H 2.164875 2.535801 2.740126 2.756294 1.839371 35 O 1.619680 2.588511 3.194502 4.478872 4.550503 36 H 2.142697 3.141389 3.945732 5.275420 5.401206 37 O 1.473492 2.555370 3.895498 4.663742 4.480391 6 7 8 9 10 6 C 0.000000 7 N 1.437726 0.000000 8 C 2.502233 1.380783 0.000000 9 N 2.992848 2.430526 1.356168 0.000000 10 C 4.288301 3.541735 2.221725 1.313505 0.000000 11 N 5.032790 3.958434 2.592031 2.362974 1.370087 12 C 4.896124 3.570469 2.438600 2.952977 2.512388 13 O 6.010690 4.629924 3.612892 4.160106 3.579670 14 C 3.603629 2.206025 1.391501 2.483097 2.746493 15 N 3.644807 2.253951 2.285165 3.606896 4.094965 16 C 2.558957 1.395929 2.213030 3.530708 4.393128 17 H 2.876711 2.167555 3.242817 4.512891 5.449274 18 H 6.032456 4.969672 3.604407 3.264638 2.072951 19 N 5.237406 4.739462 3.508801 2.323231 1.376585 20 H 5.043044 4.822784 3.772187 2.436879 2.000919 21 H 6.122643 5.537385 4.248129 3.172209 2.049949 22 C 1.530459 2.516824 3.659360 4.193091 5.446743 23 C 2.376480 3.693770 4.845589 5.197130 6.501708 24 O 2.953979 4.352226 5.232887 5.221162 6.477556 25 H 3.726088 5.157585 6.053823 5.996973 7.249018 26 H 3.339894 4.529272 5.755569 6.208214 7.502443 27 H 2.169833 2.679776 3.940742 4.756468 5.944860 28 H 2.197289 2.990927 3.850509 4.198276 5.364260 29 H 1.093063 2.037223 2.543562 2.491469 3.793286 30 H 3.034170 4.304778 5.311572 5.494483 6.764424 31 H 3.534023 4.185571 5.540228 6.380462 7.611437 32 H 4.339030 5.373678 6.670629 7.248145 8.538676 33 O 3.761118 3.694461 4.698526 5.640739 6.638326 34 H 2.888073 2.952026 3.958004 4.789414 5.850482 35 O 5.661156 5.846482 7.007625 7.981315 9.038551 36 H 6.575311 6.766985 7.890605 8.840683 9.874229 37 O 5.840987 6.082027 6.955348 7.625598 8.581926 11 12 13 14 15 11 N 0.000000 12 C 1.442418 0.000000 13 O 2.296946 1.216683 0.000000 14 C 2.351471 1.441106 2.424802 0.000000 15 N 3.706168 2.561133 3.142719 1.382134 0.000000 16 C 4.398792 3.546362 4.337409 2.128953 1.304486 17 H 5.476964 4.570402 5.261375 3.182312 2.121007 18 H 1.014071 2.064887 2.441401 3.259262 4.558674 19 N 2.343397 3.720252 4.634206 4.120096 5.470465 20 H 3.213365 4.499895 5.505356 4.650968 5.930062 21 H 2.561164 3.992122 4.717523 4.653225 6.027999 22 C 6.143390 5.908722 6.951502 4.586374 4.375549 23 C 7.343139 7.209608 8.290739 5.880485 5.665372 24 O 7.511460 7.642274 8.794412 6.447833 6.506991 25 H 8.324000 8.484151 9.645349 7.284060 7.322041 26 H 8.279277 8.043518 9.071113 6.677895 6.297018 27 H 6.430924 5.951454 6.874239 4.570584 4.044139 28 H 6.103854 5.990721 7.033223 4.798945 4.758674 29 H 4.781202 4.963693 6.152373 3.871281 4.266179 30 H 7.686825 7.670419 8.778153 6.407445 6.303820 31 H 8.091706 7.524038 8.389356 6.093802 5.341058 32 H 9.230810 8.868704 9.834201 7.461209 6.897697 33 O 6.868328 6.191220 6.919474 4.931583 4.208386 34 H 6.220628 5.698785 6.555513 4.414711 3.909677 35 O 9.259957 8.482866 9.115526 7.189013 6.241917 36 H 10.080524 9.300013 9.893974 8.045996 7.102247 37 O 8.930003 8.428272 9.139163 7.308740 6.752358 16 17 18 19 20 16 C 0.000000 17 H 1.081194 0.000000 18 H 5.356477 6.428282 0.000000 19 N 5.714836 6.751165 2.529586 0.000000 20 H 5.965561 6.941438 3.517057 1.012309 0.000000 21 H 6.412984 7.467858 2.388956 1.012093 1.695376 22 C 3.195275 3.150393 7.121513 6.352485 6.150474 23 C 4.411664 4.199132 8.325874 7.267812 6.887717 24 O 5.349906 5.351208 8.437316 6.992702 6.457186 25 H 6.133627 6.064824 9.246427 7.697530 7.086554 26 H 5.020467 4.609066 9.264971 8.301765 7.945759 27 H 2.841032 2.499540 7.410947 6.991004 6.913834 28 H 3.747156 3.863357 7.024416 6.155208 5.955265 29 H 3.383027 3.884956 5.730728 4.519588 4.176067 30 H 5.111881 4.960875 8.655294 7.424301 6.914209 31 H 4.101492 3.332655 9.101854 8.668448 8.484037 32 H 5.620401 4.990837 10.241107 9.416917 9.052198 33 O 3.358929 2.885079 7.812000 7.782448 7.753917 34 H 2.956269 2.713534 7.187957 6.941846 6.854232 35 O 5.348954 4.517551 10.207482 10.181569 10.104529 36 H 6.266417 5.451225 11.010667 10.999612 10.910428 37 O 5.980656 5.549890 9.815327 9.534383 9.347387 21 22 23 24 25 21 H 0.000000 22 C 7.300520 0.000000 23 C 8.207669 1.526470 0.000000 24 O 7.950255 2.367566 1.422077 0.000000 25 H 8.627502 3.221841 1.961091 0.970184 0.000000 26 H 9.252074 2.195026 1.099716 2.084776 2.350552 27 H 7.904901 1.094860 2.171949 3.303424 4.069132 28 H 7.143458 1.091961 2.180756 2.482280 3.428869 29 H 5.436974 2.180878 2.782687 2.810573 3.569354 30 H 8.238430 3.258244 2.187764 2.518003 2.383213 31 H 9.478723 3.215566 2.845259 4.201286 4.427570 32 H 10.255970 3.903141 2.804407 3.813896 3.639327 33 O 8.382854 4.434992 4.599637 5.735876 6.073597 34 H 7.582882 3.747197 3.940386 4.958946 5.340560 35 O 10.816917 5.811182 5.576174 6.845385 6.960603 36 H 11.600667 6.749219 6.426337 7.655435 7.693175 37 O 10.031481 6.524918 6.153155 7.086507 7.078576 26 27 28 29 30 26 H 0.000000 27 H 2.423406 0.000000 28 H 2.718024 1.780196 0.000000 29 H 3.849960 3.069843 2.455132 0.000000 30 H 2.838454 3.863812 4.064950 3.202939 0.000000 31 H 2.753796 2.820011 4.249488 4.460645 3.064951 32 H 2.492331 3.881518 4.815789 4.985771 2.489619 33 O 5.029224 4.152027 5.477713 4.607463 4.040593 34 H 4.541649 3.667804 4.767076 3.661514 3.350809 35 O 5.543658 5.313068 6.878498 6.577641 5.034176 36 H 6.356858 6.270829 7.820686 7.456617 5.714180 37 O 6.482516 6.422056 7.600449 6.447313 4.738363 31 32 33 34 35 31 H 0.000000 32 H 1.776333 0.000000 33 O 2.698672 3.988135 0.000000 34 H 2.674017 3.830145 0.984955 0.000000 35 O 2.821583 3.713605 2.453471 3.259134 0.000000 36 H 3.696091 4.323843 3.239311 4.068919 0.971288 37 O 4.166424 4.544156 2.670249 3.146720 2.605389 36 37 36 H 0.000000 37 O 2.599691 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.553373 -1.538480 -0.605314 2 8 0 3.793867 0.067391 -0.693929 3 6 0 3.323569 0.968560 0.314697 4 6 0 2.110398 1.740790 -0.195197 5 8 0 1.004912 0.838953 -0.422712 6 6 0 -0.178042 1.337640 0.244253 7 7 0 -1.038947 0.239164 0.589575 8 6 0 -2.316943 0.046724 0.103515 9 7 0 -2.941455 0.847606 -0.795243 10 6 0 -4.159778 0.442587 -1.072629 11 7 0 -4.728861 -0.672559 -0.516091 12 6 0 -4.117906 -1.562522 0.440606 13 8 0 -4.754248 -2.510129 0.861825 14 6 0 -2.781815 -1.106006 0.729121 15 7 0 -1.822424 -1.630745 1.574408 16 6 0 -0.807395 -0.817849 1.471461 17 1 0 0.144880 -0.942668 1.968023 18 1 0 -5.695581 -0.903553 -0.717177 19 7 0 -4.943595 1.189016 -1.923195 20 1 0 -4.417436 1.889253 -2.430733 21 1 0 -5.616530 0.692348 -2.493117 22 6 0 0.373036 2.150902 1.417804 23 6 0 1.596359 2.819202 0.795737 24 8 0 1.131048 3.982972 0.123853 25 1 0 1.876799 4.389552 -0.344981 26 1 0 2.358743 3.077695 1.544955 27 1 0 0.666715 1.486914 2.237311 28 1 0 -0.340994 2.886092 1.794680 29 1 0 -0.743718 1.968215 -0.446523 30 1 0 2.370887 2.203548 -1.155516 31 1 0 3.090018 0.439694 1.245648 32 1 0 4.139699 1.671751 0.513824 33 8 0 2.051205 -1.675302 -0.069831 34 1 0 1.484921 -0.936408 -0.391536 35 8 0 4.347508 -2.030419 0.717829 36 1 0 5.130973 -2.536393 0.446587 37 8 0 3.966724 -2.203014 -1.853799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3730912 0.1349574 0.1130599 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2236.9619273317 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001360 -0.000034 -0.000461 Ang= -0.16 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) = -1531.26059464 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.000203797 0.000522531 -0.000113169 2 8 0.000055699 -0.000187652 0.000117162 3 6 -0.000138892 0.000037434 -0.000273031 4 6 0.000039250 0.000038996 0.000114577 5 8 0.000099242 0.000042398 0.000068409 6 6 -0.000174967 -0.000074752 0.000014392 7 7 0.000061571 0.000143935 -0.000117370 8 6 0.000046973 -0.000099616 -0.000065531 9 7 -0.000070160 -0.000089133 0.000084775 10 6 0.000038208 0.000216253 -0.000079969 11 7 0.000106085 -0.000055125 -0.000289343 12 6 -0.000218511 0.000058965 0.000449044 13 8 0.000029233 -0.000071898 -0.000056060 14 6 0.000064032 0.000075272 -0.000092779 15 7 -0.000104885 0.000006241 -0.000051042 16 6 0.000017909 -0.000057177 0.000104650 17 1 0.000050220 0.000018183 0.000025447 18 1 0.000041324 -0.000004787 0.000021040 19 7 -0.000060884 -0.000145418 0.000108789 20 1 0.000046069 0.000005571 -0.000050003 21 1 0.000009592 0.000054455 -0.000039095 22 6 0.000083729 0.000050308 0.000035509 23 6 -0.000034119 -0.000049228 -0.000131806 24 8 -0.000013639 -0.000009734 0.000096557 25 1 0.000003809 0.000002587 -0.000006672 26 1 -0.000017937 -0.000001239 0.000013630 27 1 -0.000036492 0.000005672 -0.000011067 28 1 0.000016870 0.000002792 -0.000027855 29 1 -0.000020408 0.000029641 -0.000017662 30 1 -0.000039491 -0.000010923 -0.000041849 31 1 0.000021964 0.000028933 0.000015011 32 1 0.000099610 0.000023184 0.000023331 33 8 0.000026031 -0.000455488 0.000029916 34 1 0.000108420 -0.000013945 0.000046596 35 8 0.000119754 0.000046991 0.000185263 36 1 -0.000103020 -0.000087211 -0.000018178 37 8 0.000051606 0.000002982 -0.000071617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522531 RMS 0.000116001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476403 RMS 0.000062493 Search for a local minimum. Step number 29 out of a maximum of 215 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 22 23 24 25 26 27 28 29 DE= -7.87D-06 DEPred=-5.70D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 1.1201D+00 1.1201D-01 Trust test= 1.38D+00 RLast= 3.73D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 -1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 0 1 ITU= 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00318 0.00496 0.00676 0.00704 0.00750 Eigenvalues --- 0.00824 0.01156 0.01374 0.01531 0.01624 Eigenvalues --- 0.01635 0.01889 0.02002 0.02066 0.02189 Eigenvalues --- 0.02335 0.02406 0.02533 0.03145 0.03472 Eigenvalues --- 0.03612 0.04146 0.04322 0.04528 0.04713 Eigenvalues --- 0.05090 0.05529 0.05614 0.05777 0.06082 Eigenvalues --- 0.06305 0.06748 0.07004 0.07688 0.08233 Eigenvalues --- 0.08569 0.09574 0.11553 0.12238 0.13636 Eigenvalues --- 0.13756 0.14053 0.15093 0.15736 0.15932 Eigenvalues --- 0.16008 0.16024 0.16105 0.16253 0.16942 Eigenvalues --- 0.17510 0.18526 0.20065 0.21472 0.22059 Eigenvalues --- 0.22650 0.23701 0.23949 0.24346 0.24984 Eigenvalues --- 0.25097 0.25238 0.25662 0.26083 0.27589 Eigenvalues --- 0.29028 0.29859 0.30634 0.31035 0.31916 Eigenvalues --- 0.34037 0.34105 0.34139 0.34305 0.34317 Eigenvalues --- 0.34361 0.34414 0.35179 0.35961 0.38240 Eigenvalues --- 0.39220 0.40134 0.41667 0.41771 0.42918 Eigenvalues --- 0.44115 0.45015 0.45294 0.46176 0.47095 Eigenvalues --- 0.47255 0.48599 0.50012 0.51079 0.51573 Eigenvalues --- 0.51855 0.52896 0.53221 0.54450 0.55260 Eigenvalues --- 0.59755 0.62255 0.78980 0.92968 1.28019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 RFO step: Lambda=-7.09882625D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89041 -0.86449 -0.11469 -0.00182 0.00640 RFO-DIIS coefs: 0.08419 Iteration 1 RMS(Cart)= 0.00447616 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07306 -0.00005 -0.00026 -0.00008 -0.00034 3.07272 R2 3.02473 0.00048 0.00084 0.00018 0.00102 3.02575 R3 3.06075 -0.00013 -0.00035 0.00012 -0.00023 3.06052 R4 2.78450 -0.00004 -0.00024 0.00014 -0.00010 2.78439 R5 2.70608 -0.00012 -0.00099 0.00029 -0.00070 2.70538 R6 2.88337 0.00003 -0.00005 0.00023 0.00019 2.88356 R7 2.07088 -0.00001 0.00022 -0.00013 0.00008 2.07097 R8 2.07026 0.00005 0.00007 0.00008 0.00015 2.07041 R9 2.73010 -0.00009 0.00024 -0.00017 0.00007 2.73017 R10 2.93313 -0.00004 -0.00008 -0.00026 -0.00035 2.93279 R11 2.07372 0.00000 -0.00013 0.00005 -0.00008 2.07364 R12 2.73385 -0.00014 0.00004 -0.00012 -0.00008 2.73377 R13 2.71691 -0.00003 -0.00016 0.00027 0.00011 2.71702 R14 2.89215 0.00006 0.00024 0.00010 0.00034 2.89248 R15 2.06559 -0.00001 0.00003 -0.00009 -0.00006 2.06553 R16 2.60930 0.00004 0.00014 -0.00002 0.00011 2.60941 R17 2.63792 -0.00005 -0.00014 0.00004 -0.00011 2.63782 R18 2.56279 0.00005 0.00042 -0.00009 0.00033 2.56311 R19 2.62956 -0.00004 -0.00010 -0.00006 -0.00017 2.62939 R20 2.48216 -0.00011 -0.00041 0.00001 -0.00040 2.48176 R21 2.58909 0.00001 0.00036 -0.00016 0.00020 2.58929 R22 2.60137 0.00003 0.00087 -0.00010 0.00076 2.60213 R23 2.72577 -0.00033 -0.00069 -0.00027 -0.00096 2.72482 R24 1.91632 0.00001 0.00001 0.00001 0.00002 1.91634 R25 2.29920 0.00009 0.00010 0.00001 0.00011 2.29931 R26 2.72330 0.00009 0.00052 -0.00008 0.00044 2.72374 R27 2.61185 -0.00002 -0.00017 0.00001 -0.00014 2.61171 R28 2.46512 0.00001 0.00010 -0.00002 0.00009 2.46521 R29 2.04316 0.00001 -0.00014 0.00008 -0.00006 2.04310 R30 1.91299 -0.00003 0.00023 -0.00011 0.00013 1.91311 R31 1.91258 -0.00006 0.00022 -0.00010 0.00011 1.91269 R32 2.88461 0.00000 -0.00001 -0.00014 -0.00015 2.88446 R33 2.06899 -0.00001 0.00011 -0.00011 0.00000 2.06899 R34 2.06351 -0.00001 -0.00000 -0.00002 -0.00002 2.06349 R35 2.68734 0.00009 0.00023 -0.00001 0.00022 2.68755 R36 2.07816 -0.00002 -0.00013 0.00003 -0.00009 2.07807 R37 1.83338 0.00000 -0.00000 0.00000 0.00000 1.83338 R38 1.86130 0.00005 0.00014 -0.00003 0.00011 1.86141 R39 1.83547 0.00004 -0.00009 0.00016 0.00007 1.83554 A1 1.81464 0.00019 -0.00008 0.00009 0.00001 1.81465 A2 1.84620 -0.00007 0.00053 -0.00077 -0.00024 1.84596 A3 1.93660 0.00001 -0.00039 0.00071 0.00032 1.93692 A4 1.73238 -0.00011 -0.00027 0.00044 0.00017 1.73255 A5 2.10387 -0.00003 0.00016 -0.00023 -0.00006 2.10380 A6 2.00165 0.00001 0.00013 -0.00035 -0.00023 2.00143 A7 2.13470 0.00008 -0.00043 0.00055 0.00011 2.13482 A8 1.92223 -0.00020 -0.00061 0.00016 -0.00045 1.92178 A9 1.94405 0.00007 0.00033 0.00014 0.00047 1.94451 A10 1.86220 0.00013 0.00087 -0.00017 0.00070 1.86290 A11 1.93766 0.00004 0.00044 -0.00015 0.00029 1.93795 A12 1.90519 0.00001 -0.00067 0.00016 -0.00050 1.90469 A13 1.89033 -0.00004 -0.00036 -0.00015 -0.00051 1.88982 A14 1.92314 -0.00008 0.00074 -0.00052 0.00022 1.92336 A15 1.98407 0.00006 -0.00099 0.00063 -0.00036 1.98371 A16 1.89350 -0.00001 0.00011 -0.00025 -0.00014 1.89336 A17 1.85546 0.00000 0.00000 -0.00016 -0.00016 1.85530 A18 1.88290 0.00000 -0.00059 0.00022 -0.00037 1.88253 A19 1.92231 0.00002 0.00074 0.00008 0.00082 1.92313 A20 1.91550 0.00006 0.00020 0.00021 0.00041 1.91591 A21 1.91452 -0.00003 0.00050 -0.00032 0.00018 1.91470 A22 1.81549 -0.00002 0.00013 -0.00005 0.00008 1.81557 A23 1.90782 -0.00000 0.00001 -0.00032 -0.00031 1.90751 A24 2.02354 0.00000 -0.00063 0.00033 -0.00030 2.02324 A25 1.85737 0.00003 0.00001 0.00009 0.00010 1.85747 A26 1.94377 0.00001 0.00002 0.00021 0.00023 1.94400 A27 2.18481 0.00002 -0.00016 -0.00012 -0.00022 2.18459 A28 2.25357 0.00003 0.00008 0.00022 0.00037 2.25394 A29 1.84459 -0.00005 -0.00007 -0.00011 -0.00015 1.84444 A30 2.18609 -0.00001 0.00013 -0.00010 0.00003 2.18612 A31 1.84045 0.00002 0.00007 0.00005 0.00011 1.84056 A32 2.25664 -0.00002 -0.00019 0.00005 -0.00014 2.25650 A33 1.96599 -0.00003 0.00014 -0.00015 -0.00001 1.96597 A34 2.15370 0.00003 -0.00005 0.00017 0.00012 2.15383 A35 2.08451 0.00005 0.00044 0.00014 0.00058 2.08509 A36 2.04409 -0.00008 -0.00040 -0.00030 -0.00071 2.04338 A37 2.20890 0.00002 0.00011 -0.00012 -0.00000 2.20890 A38 2.09534 -0.00001 -0.00060 0.00005 -0.00056 2.09478 A39 1.97661 -0.00001 0.00035 0.00007 0.00041 1.97702 A40 2.08132 0.00001 0.00020 0.00010 0.00030 2.08162 A41 1.90713 0.00005 0.00006 0.00011 0.00017 1.90731 A42 2.29470 -0.00006 -0.00027 -0.00021 -0.00047 2.29423 A43 2.07390 -0.00006 -0.00008 -0.00007 -0.00015 2.07375 A44 1.93647 0.00000 -0.00006 0.00005 -0.00000 1.93646 A45 2.27277 0.00006 0.00014 0.00001 0.00016 2.27293 A46 1.82892 -0.00002 0.00010 -0.00012 -0.00002 1.82889 A47 1.97430 0.00005 -0.00005 0.00012 0.00007 1.97437 A48 2.12194 -0.00004 -0.00006 -0.00003 -0.00008 2.12186 A49 2.18602 -0.00000 0.00006 -0.00011 -0.00004 2.18598 A50 1.97025 -0.00007 -0.00248 0.00065 -0.00183 1.96841 A51 2.04928 -0.00001 -0.00195 0.00047 -0.00149 2.04779 A52 1.98527 0.00004 -0.00064 -0.00022 -0.00087 1.98440 A53 1.78107 -0.00002 0.00009 -0.00018 -0.00009 1.78098 A54 1.92652 -0.00002 -0.00066 0.00030 -0.00036 1.92616 A55 1.96814 0.00003 0.00015 0.00003 0.00017 1.96831 A56 1.93433 -0.00002 0.00060 -0.00046 0.00014 1.93447 A57 1.94972 0.00003 -0.00009 0.00021 0.00012 1.94984 A58 1.90220 -0.00000 -0.00007 0.00008 0.00000 1.90221 A59 1.79405 -0.00002 -0.00030 0.00003 -0.00028 1.79377 A60 1.95553 0.00001 0.00018 -0.00013 0.00005 1.95558 A61 1.94837 0.00000 -0.00007 0.00008 0.00000 1.94838 A62 1.86356 0.00001 -0.00048 0.00016 -0.00032 1.86324 A63 1.96151 -0.00001 0.00063 -0.00020 0.00044 1.96195 A64 1.93517 0.00000 0.00002 0.00006 0.00008 1.93525 A65 1.89627 -0.00001 -0.00001 -0.00009 -0.00010 1.89617 A66 1.94569 0.00011 -0.00021 0.00073 0.00052 1.94621 A67 1.90242 -0.00014 -0.00056 -0.00000 -0.00056 1.90186 D1 0.71536 0.00001 0.00346 0.00192 0.00538 0.72074 D2 -1.10047 0.00008 0.00361 0.00166 0.00528 -1.09519 D3 3.00176 0.00011 0.00335 0.00217 0.00552 3.00728 D4 0.56643 0.00002 -0.00426 -0.00057 -0.00484 0.56159 D5 2.46769 -0.00004 -0.00381 -0.00123 -0.00504 2.46265 D6 -1.61671 -0.00014 -0.00378 -0.00146 -0.00524 -1.62194 D7 -1.89677 -0.00000 -0.00520 -0.00276 -0.00796 -1.90474 D8 2.51065 -0.00015 -0.00515 -0.00281 -0.00797 2.50268 D9 0.24326 -0.00003 -0.00523 -0.00264 -0.00787 0.23538 D10 -1.84702 0.00001 -0.00148 -0.00005 -0.00153 -1.84855 D11 0.31079 -0.00003 -0.00112 -0.00003 -0.00115 0.30963 D12 2.37049 0.00003 -0.00085 -0.00024 -0.00109 2.36940 D13 1.13591 -0.00004 -0.00137 0.00105 -0.00032 1.13559 D14 -3.06672 -0.00005 -0.00150 0.00089 -0.00061 -3.06733 D15 -0.92182 0.00001 -0.00115 0.00123 0.00009 -0.92174 D16 -1.02560 -0.00002 -0.00167 0.00086 -0.00080 -1.02640 D17 1.05495 -0.00002 -0.00180 0.00070 -0.00109 1.05386 D18 -3.08334 0.00003 -0.00144 0.00105 -0.00039 -3.08373 D19 -3.10821 0.00000 -0.00107 0.00104 -0.00003 -3.10824 D20 -1.02766 -0.00001 -0.00120 0.00088 -0.00032 -1.02798 D21 1.11724 0.00005 -0.00084 0.00122 0.00038 1.11762 D22 2.24858 0.00003 -0.00363 -0.00076 -0.00439 2.24419 D23 0.09131 -0.00000 -0.00286 -0.00111 -0.00398 0.08733 D24 -1.97034 -0.00003 -0.00343 -0.00123 -0.00466 -1.97500 D25 -1.78577 0.00007 0.00202 0.00149 0.00351 -1.78227 D26 2.50283 0.00006 0.00266 0.00135 0.00400 2.50684 D27 0.32042 0.00005 0.00255 0.00131 0.00386 0.32428 D28 0.33298 0.00001 0.00234 0.00111 0.00345 0.33643 D29 -1.66160 0.00000 0.00298 0.00096 0.00394 -1.65765 D30 2.43917 -0.00001 0.00287 0.00093 0.00380 2.44297 D31 2.36841 0.00002 0.00202 0.00131 0.00334 2.37174 D32 0.37383 0.00001 0.00266 0.00117 0.00383 0.37766 D33 -1.80859 0.00000 0.00256 0.00113 0.00369 -1.80490 D34 -2.65540 0.00003 0.00266 0.00053 0.00319 -2.65221 D35 -0.48022 0.00001 0.00225 0.00072 0.00297 -0.47725 D36 1.59745 0.00001 0.00235 0.00079 0.00314 1.60059 D37 -2.04637 0.00000 -0.00350 0.00316 -0.00035 -2.04672 D38 1.12033 -0.00000 -0.00302 0.00316 0.00015 1.12047 D39 2.18774 0.00005 -0.00362 0.00324 -0.00038 2.18735 D40 -0.92875 0.00004 -0.00314 0.00324 0.00011 -0.92864 D41 0.01556 0.00000 -0.00322 0.00266 -0.00056 0.01500 D42 -3.10092 -0.00001 -0.00274 0.00267 -0.00007 -3.10099 D43 0.67151 -0.00002 -0.00061 -0.00007 -0.00068 0.67082 D44 -1.38537 0.00002 -0.00106 0.00042 -0.00064 -1.38601 D45 2.76565 0.00001 -0.00059 0.00008 -0.00051 2.76514 D46 2.77484 -0.00007 -0.00025 -0.00032 -0.00057 2.77427 D47 0.71796 -0.00003 -0.00071 0.00017 -0.00053 0.71743 D48 -1.41420 -0.00003 -0.00023 -0.00017 -0.00040 -1.41460 D49 -1.38145 -0.00001 -0.00070 0.00022 -0.00048 -1.38192 D50 2.84486 0.00003 -0.00116 0.00072 -0.00044 2.84442 D51 0.71269 0.00002 -0.00068 0.00038 -0.00030 0.71239 D52 0.02744 -0.00003 0.00171 -0.00099 0.00072 0.02816 D53 -3.11281 -0.00004 0.00072 -0.00057 0.00015 -3.11266 D54 -3.13439 -0.00002 0.00132 -0.00099 0.00033 -3.13406 D55 0.00855 -0.00003 0.00033 -0.00057 -0.00024 0.00831 D56 3.11456 0.00006 -0.00111 0.00161 0.00050 3.11506 D57 -0.07082 0.00004 -0.00169 0.00114 -0.00055 -0.07137 D58 -0.00572 0.00005 -0.00069 0.00162 0.00092 -0.00479 D59 3.09209 0.00003 -0.00127 0.00115 -0.00013 3.09196 D60 -3.12785 0.00001 0.00026 0.00041 0.00068 -3.12718 D61 0.01207 0.00002 0.00149 -0.00011 0.00138 0.01345 D62 3.12359 0.00000 -0.00037 -0.00035 -0.00072 3.12287 D63 -0.00900 0.00000 0.00009 -0.00055 -0.00046 -0.00946 D64 -0.01659 -0.00001 -0.00141 0.00009 -0.00132 -0.01790 D65 3.13401 -0.00001 -0.00095 -0.00011 -0.00106 3.13295 D66 -0.00558 -0.00001 -0.00000 -0.00021 -0.00021 -0.00579 D67 3.08962 -0.00001 -0.00043 0.00006 -0.00037 3.08924 D68 0.00497 -0.00001 -0.00156 0.00057 -0.00100 0.00397 D69 3.06797 -0.00002 -0.00392 0.00052 -0.00340 3.06457 D70 -3.09123 -0.00001 -0.00117 0.00030 -0.00087 -3.09210 D71 -0.02823 -0.00002 -0.00352 0.00026 -0.00327 -0.03150 D72 0.23327 -0.00001 -0.00351 -0.00074 -0.00425 0.22902 D73 2.59553 -0.00004 -0.00964 0.00021 -0.00943 2.58610 D74 -2.95184 -0.00001 -0.00390 -0.00048 -0.00439 -2.95622 D75 -0.58958 -0.00004 -0.01003 0.00046 -0.00956 -0.59914 D76 3.12622 0.00000 0.00121 -0.00008 0.00113 3.12736 D77 -0.00796 0.00002 0.00153 -0.00052 0.00101 -0.00695 D78 0.05866 0.00001 0.00346 -0.00004 0.00343 0.06209 D79 -3.07553 0.00003 0.00378 -0.00048 0.00331 -3.07222 D80 0.01233 -0.00001 -0.00015 0.00020 0.00005 0.01238 D81 -3.14027 -0.00001 -0.00071 0.00045 -0.00026 -3.14054 D82 -3.12064 0.00001 0.00022 -0.00031 -0.00010 -3.12074 D83 0.00994 0.00001 -0.00035 -0.00006 -0.00041 0.00953 D84 0.00554 0.00003 -0.00050 0.00151 0.00100 0.00654 D85 -3.12572 0.00003 0.00003 0.00127 0.00130 -3.12443 D86 0.00019 -0.00005 0.00073 -0.00191 -0.00118 -0.00099 D87 -3.09573 -0.00003 0.00134 -0.00142 -0.00008 -3.09580 D88 -0.60263 0.00002 -0.00103 -0.00065 -0.00169 -0.60432 D89 1.45791 0.00002 -0.00117 -0.00072 -0.00189 1.45602 D90 -2.69978 0.00003 -0.00108 -0.00066 -0.00174 -2.70152 D91 1.44865 -0.00002 -0.00149 -0.00060 -0.00209 1.44656 D92 -2.77399 -0.00001 -0.00162 -0.00067 -0.00229 -2.77629 D93 -0.64849 -0.00001 -0.00153 -0.00061 -0.00214 -0.65064 D94 -2.70963 -0.00002 -0.00122 -0.00068 -0.00190 -2.71152 D95 -0.64908 -0.00001 -0.00135 -0.00075 -0.00210 -0.65119 D96 1.47641 -0.00001 -0.00126 -0.00069 -0.00195 1.47446 D97 -1.10821 -0.00001 -0.00247 0.00004 -0.00244 -1.11065 D98 -3.05966 -0.00000 -0.00194 -0.00002 -0.00196 -3.06162 D99 1.08147 0.00000 -0.00242 0.00008 -0.00234 1.07914 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.025038 0.001800 NO RMS Displacement 0.004478 0.001200 NO Predicted change in Energy=-3.487513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.515173 -0.602958 0.722356 2 8 0 -0.083403 0.531080 1.804695 3 6 0 1.221847 0.571509 2.391413 4 6 0 1.161645 0.091453 3.838596 5 8 0 0.782575 -1.301844 3.886666 6 6 0 1.725694 -2.037844 4.700067 7 7 0 1.783824 -3.404748 4.258011 8 6 0 1.430214 -4.502115 5.017927 9 7 0 0.945924 -4.454501 6.283967 10 6 0 0.707510 -5.647217 6.779265 11 7 0 0.920278 -6.808888 6.084515 12 6 0 1.428423 -6.924855 4.740102 13 8 0 1.579972 -8.030254 4.254729 14 6 0 1.679855 -5.607889 4.211097 15 7 0 2.164076 -5.219441 2.976301 16 6 0 2.215336 -3.917169 3.033396 17 1 0 2.512524 -3.268231 2.221317 18 1 0 0.782183 -7.704663 6.539355 19 7 0 0.270546 -5.765689 8.079697 20 1 0 -0.028149 -4.882778 8.474859 21 1 0 -0.348701 -6.537264 8.293375 22 6 0 3.025231 -1.238664 4.576124 23 6 0 2.516453 0.200388 4.587742 24 8 0 2.344403 0.563442 5.952008 25 1 0 1.952065 1.449947 5.989912 26 1 0 3.204994 0.892605 4.081762 27 1 0 3.524386 -1.467633 3.628949 28 1 0 3.718451 -1.428796 5.398105 29 1 0 1.369703 -2.062009 5.733221 30 1 0 0.390585 0.668370 4.364666 31 1 0 1.939955 -0.018559 1.810764 32 1 0 1.543483 1.618698 2.373571 33 8 0 0.121489 -1.952900 1.302027 34 1 0 0.144872 -1.947403 2.286747 35 8 0 0.455841 -0.384245 -0.555247 36 1 0 -0.066085 -0.022505 -1.290235 37 8 0 -1.955300 -0.523482 0.421132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.626016 0.000000 3 C 2.679993 1.431625 0.000000 4 C 3.606227 2.424905 1.525914 0.000000 5 O 3.490767 2.905879 2.436840 1.444742 0.000000 6 C 4.785663 4.272632 3.520293 2.365204 1.446648 7 N 5.063227 4.999604 4.428388 3.575813 2.358517 8 C 6.118813 6.160272 5.716961 4.750139 3.455564 9 N 6.921034 6.780812 6.363088 5.166438 3.963961 10 C 7.976569 7.971402 7.628259 6.464218 5.220636 11 N 8.326273 8.555663 8.258341 7.260655 5.931023 12 C 7.738619 8.154336 7.858402 7.079016 5.723961 13 O 8.487167 9.059024 8.808547 8.143113 6.785485 14 C 6.483733 6.825452 6.458017 5.734963 4.410487 15 N 5.794011 6.284292 5.896184 5.473027 4.252632 16 C 4.876533 5.155660 4.641916 4.222282 3.101741 17 H 4.303198 4.620301 4.054428 3.965847 3.103674 18 H 9.271182 9.539062 9.267888 8.259390 6.930574 19 N 9.022284 8.896642 8.568642 7.286091 6.145698 20 H 8.868786 8.590925 8.265594 6.903153 5.876383 21 H 9.621019 9.598689 9.372001 8.128104 6.936028 22 C 5.271633 4.525088 3.361827 2.405434 2.347094 23 C 4.977683 3.822820 2.576353 1.551964 2.398862 24 O 6.073461 4.805777 3.733367 2.467429 3.191275 25 H 6.168374 4.743784 3.775456 2.664289 3.655640 26 H 5.230866 4.016129 2.625501 2.208224 3.274413 27 H 5.051137 4.509867 3.315310 2.838529 2.758882 28 H 6.361463 5.586394 4.390267 3.358643 3.304532 29 H 5.548905 4.926352 4.257341 2.875811 2.081426 30 H 3.962713 2.607098 2.143386 1.097322 2.064917 31 H 2.748419 2.096692 1.095908 2.174850 2.701059 32 H 3.449686 2.037963 1.095616 2.150482 3.376093 33 O 1.601155 2.542600 2.961451 3.419866 2.746138 34 H 2.165759 2.535225 2.741486 2.756627 1.839335 35 O 1.619559 2.588036 3.191087 4.475522 4.547454 36 H 2.142225 3.144098 3.945397 5.274961 5.399744 37 O 1.473438 2.555454 3.895545 4.666106 4.484611 6 7 8 9 10 6 C 0.000000 7 N 1.437783 0.000000 8 C 2.502194 1.380842 0.000000 9 N 2.992827 2.430752 1.356341 0.000000 10 C 4.288046 3.541729 2.221683 1.313291 0.000000 11 N 5.032718 3.958534 2.592074 2.362959 1.370192 12 C 4.896208 3.570697 2.438619 2.952791 2.512023 13 O 6.010702 4.629996 3.612847 4.160027 3.579572 14 C 3.603667 2.206092 1.391414 2.483093 2.746360 15 N 3.645012 2.253993 2.285026 3.606893 4.094767 16 C 2.559180 1.395872 2.212903 3.530771 4.392965 17 H 2.877005 2.167432 3.242667 4.512936 5.449086 18 H 6.032083 4.969616 3.604303 3.264289 2.072732 19 N 5.237956 4.740183 3.509400 2.323789 1.376988 20 H 5.041693 4.821787 3.771221 2.435621 2.000150 21 H 6.120437 5.535745 4.246755 3.170437 2.049461 22 C 1.530637 2.516786 3.659151 4.193073 5.446192 23 C 2.376468 3.693572 4.845463 5.197282 6.501503 24 O 2.952431 4.350909 5.231455 5.219742 6.475806 25 H 3.725538 5.157117 6.053439 5.996774 7.248568 26 H 3.340384 4.529684 5.755802 6.208434 7.502215 27 H 2.169731 2.679122 3.939911 4.755941 5.943754 28 H 2.197562 2.991151 3.850435 4.198399 5.363623 29 H 1.093032 2.037324 2.543506 2.491372 3.792945 30 H 3.036215 4.306133 5.314273 5.498721 6.768854 31 H 3.531500 4.180869 5.536063 6.377713 7.608332 32 H 4.337751 5.370651 6.668568 7.247898 8.538297 33 O 3.758639 3.689046 4.692459 5.635373 6.632612 34 H 2.886398 2.948880 3.954491 4.785916 5.847043 35 O 5.653781 5.835617 6.997608 7.973833 9.030907 36 H 6.569306 6.756091 7.880274 8.833758 9.866746 37 O 5.843996 6.083122 6.958573 7.631700 8.588892 11 12 13 14 15 11 N 0.000000 12 C 1.441910 0.000000 13 O 2.296747 1.216742 0.000000 14 C 2.351393 1.441341 2.424815 0.000000 15 N 3.705990 2.561370 3.142645 1.382057 0.000000 16 C 4.398697 3.546583 4.337373 2.128909 1.304531 17 H 5.476841 4.570607 5.261299 3.182225 2.120999 18 H 1.014082 2.064712 2.441719 3.259304 4.558652 19 N 2.343324 3.719844 4.633922 4.120330 5.470694 20 H 3.212968 4.498900 5.504740 4.650025 5.929025 21 H 2.561864 3.991759 4.717993 4.652286 6.026771 22 C 6.142757 5.908423 6.951098 4.586220 4.375798 23 C 7.342891 7.209446 8.290438 5.880293 5.665286 24 O 7.509790 7.640833 8.792993 6.446528 6.506081 25 H 8.323574 8.483722 9.644870 7.283635 7.321717 26 H 8.279127 8.043774 9.071275 6.678264 6.297830 27 H 6.429633 5.950546 6.873161 4.569783 4.043817 28 H 6.102976 5.990314 7.032755 4.798925 4.759223 29 H 4.781030 4.963568 6.152243 3.871218 4.266265 30 H 7.690763 7.673013 8.780250 6.409152 6.303900 31 H 8.087846 7.519282 8.383901 6.088502 5.334593 32 H 9.229501 8.866003 9.830684 7.457792 6.892646 33 O 6.862279 6.184559 6.912297 4.924443 4.200673 34 H 6.217582 5.695742 6.552368 4.411174 3.906264 35 O 9.250847 8.471494 9.102801 7.176538 6.226478 36 H 10.070493 9.286601 9.878267 8.031779 7.084144 37 O 8.935836 8.430934 9.140362 7.309540 6.749087 16 17 18 19 20 16 C 0.000000 17 H 1.081163 0.000000 18 H 5.356378 6.428176 0.000000 19 N 5.715277 6.751620 2.528645 0.000000 20 H 5.964490 6.940358 3.516512 1.012376 0.000000 21 H 6.411439 7.466127 2.391298 1.012151 1.694997 22 C 3.195360 3.150734 7.120020 6.352738 6.148401 23 C 4.411455 4.198965 8.325042 7.268558 6.886454 24 O 5.348909 5.350518 8.434873 6.991842 6.454076 25 H 6.133207 6.064456 9.245399 7.698059 7.085169 26 H 5.021197 4.610134 9.264060 8.302250 7.944027 27 H 2.840515 2.499489 7.408825 6.990703 6.911336 28 H 3.747426 3.863905 7.022153 6.155293 5.952597 29 H 3.383159 3.885161 5.730147 4.520105 4.174603 30 H 5.111669 4.959173 8.659695 7.430544 6.919846 31 H 4.095097 3.325170 9.098143 8.666946 8.481994 32 H 5.615388 4.984406 10.240039 9.418568 9.053449 33 O 3.352639 2.879625 7.806978 7.777943 7.749587 34 H 2.953690 2.711945 7.185880 6.939263 6.851211 35 O 5.334392 4.500737 10.199431 10.176273 10.100191 36 H 6.250366 5.432767 11.001708 10.995140 10.907830 37 O 5.977896 5.543985 9.823228 9.544042 9.358412 21 22 23 24 25 21 H 0.000000 22 C 7.299077 0.000000 23 C 8.205898 1.526388 0.000000 24 O 7.947001 2.367313 1.422192 0.000000 25 H 8.625253 3.221663 1.961125 0.970184 0.000000 26 H 9.250372 2.195226 1.099668 2.084894 2.349786 27 H 7.903090 1.094862 2.171983 3.303669 4.069228 28 H 7.142881 1.091951 2.180763 2.482706 3.428923 29 H 5.434630 2.181179 2.783091 2.809075 3.569155 30 H 8.240295 3.259272 2.188169 2.519538 2.385479 31 H 9.473948 3.211494 2.844626 4.201453 4.429666 32 H 10.253982 3.900171 2.803716 3.815789 3.643259 33 O 8.373554 4.434137 4.600916 5.735473 6.075085 34 H 7.575619 3.747002 3.941063 4.957461 5.340540 35 O 10.807637 5.801962 5.571198 6.841721 6.960033 36 H 11.591700 6.741620 6.424157 7.655316 7.696856 37 O 10.035882 6.525422 6.154770 7.089389 7.083307 26 27 28 29 30 26 H 0.000000 27 H 2.424412 0.000000 28 H 2.717591 1.780192 0.000000 29 H 3.850370 3.069837 2.455580 0.000000 30 H 2.837466 3.863224 4.067038 3.207271 0.000000 31 H 2.754629 2.813544 4.245095 4.459433 3.065100 32 H 2.491134 3.876260 4.813056 4.986486 2.489328 33 O 5.033074 4.150875 5.476375 4.604935 4.040201 34 H 4.544455 3.667806 4.766547 3.659443 3.349685 35 O 5.539859 5.300678 6.868632 6.572280 5.031679 36 H 6.355764 6.259253 7.812442 7.453187 5.715221 37 O 6.483375 6.419382 7.601401 6.452983 4.740796 31 32 33 34 35 31 H 0.000000 32 H 1.776107 0.000000 33 O 2.703203 3.990813 0.000000 34 H 2.677559 3.831544 0.985013 0.000000 35 O 2.816794 3.711162 2.453963 3.258389 0.000000 36 H 3.693292 4.325244 3.237504 4.067498 0.971324 37 O 4.166418 4.543395 2.670630 3.149412 2.605054 36 37 36 H 0.000000 37 O 2.597863 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.551834 -1.538338 -0.605148 2 8 0 3.793054 0.067316 -0.692423 3 6 0 3.322601 0.967852 0.316169 4 6 0 2.111455 1.742269 -0.195511 5 8 0 1.005088 0.842339 -0.426505 6 6 0 -0.177367 1.338468 0.243157 7 7 0 -1.036878 0.238551 0.587603 8 6 0 -2.315594 0.046432 0.103143 9 7 0 -2.941840 0.848589 -0.793530 10 6 0 -4.160528 0.444071 -1.069024 11 7 0 -4.728724 -0.671911 -0.512999 12 6 0 -4.115842 -1.563690 0.440001 13 8 0 -4.750861 -2.512582 0.860495 14 6 0 -2.778957 -1.107772 0.726953 15 7 0 -1.817875 -1.634169 1.569158 16 6 0 -0.803686 -0.820044 1.467068 17 1 0 0.149397 -0.945494 1.961849 18 1 0 -5.696775 -0.900419 -0.710545 19 7 0 -4.946903 1.191540 -1.916964 20 1 0 -4.421333 1.894816 -2.421031 21 1 0 -5.614723 0.693208 -2.491535 22 6 0 0.374530 2.149758 1.417920 23 6 0 1.596890 2.819701 0.795930 24 8 0 1.129635 3.983189 0.124662 25 1 0 1.875070 4.391962 -0.342765 26 1 0 2.359416 3.078825 1.544714 27 1 0 0.669187 1.483974 2.235619 28 1 0 -0.339390 2.883830 1.797146 29 1 0 -0.744398 1.969843 -0.445726 30 1 0 2.374607 2.205323 -1.154911 31 1 0 3.086885 0.438779 1.246510 32 1 0 4.138958 1.670232 0.517661 33 8 0 2.045935 -1.674969 -0.078556 34 1 0 1.482310 -0.933810 -0.399899 35 8 0 4.338089 -2.029908 0.722682 36 1 0 5.119066 -2.542046 0.455738 37 8 0 3.972653 -2.203438 -1.850769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3731778 0.1350797 0.1130980 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2237.2861253436 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000266 -0.000044 -0.000011 Ang= -0.03 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) = -1531.26059974 A.U. after 9 cycles NFock= 9 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 -0.000042701 0.000175759 0.000051009 2 8 -0.000056258 -0.000124362 -0.000001412 3 6 0.000039568 0.000054369 -0.000079176 4 6 0.000084311 0.000002286 0.000081089 5 8 0.000082338 0.000029878 0.000022003 6 6 -0.000080479 -0.000004413 0.000003454 7 7 0.000067528 0.000059295 -0.000017586 8 6 0.000025720 -0.000044704 -0.000014790 9 7 -0.000002540 -0.000014434 0.000027866 10 6 0.000029418 0.000026973 0.000018507 11 7 0.000065276 -0.000008996 -0.000108745 12 6 -0.000212095 0.000058163 0.000167934 13 8 0.000064507 -0.000039644 -0.000008903 14 6 -0.000024375 0.000005666 -0.000033207 15 7 0.000055924 0.000018167 -0.000003766 16 6 -0.000091042 -0.000040167 0.000032648 17 1 0.000049168 0.000015973 0.000007457 18 1 -0.000002465 -0.000005240 -0.000009234 19 7 0.000001340 -0.000000112 -0.000058313 20 1 -0.000009754 -0.000026572 -0.000004016 21 1 0.000020920 0.000024836 0.000005730 22 6 0.000038468 -0.000013479 0.000025219 23 6 -0.000094416 -0.000059466 -0.000032178 24 8 0.000004055 0.000011702 0.000031183 25 1 -0.000012024 -0.000003945 -0.000000761 26 1 0.000011086 -0.000004562 0.000006235 27 1 -0.000014817 0.000027063 -0.000007500 28 1 0.000006226 -0.000008905 -0.000018581 29 1 0.000004597 0.000009022 -0.000008595 30 1 -0.000014439 0.000018958 -0.000018291 31 1 -0.000026458 0.000002892 0.000018512 32 1 0.000027860 0.000009874 -0.000026007 33 8 -0.000110049 -0.000169872 -0.000005215 34 1 0.000068725 0.000026250 -0.000016389 35 8 0.000092966 0.000074997 0.000046015 36 1 -0.000048006 -0.000050153 -0.000011812 37 8 0.000001920 -0.000033097 -0.000060382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212095 RMS 0.000054137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158914 RMS 0.000032462 Search for a local minimum. Step number 30 out of a maximum of 215 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 22 23 24 25 26 27 28 29 30 DE= -5.10D-06 DEPred=-3.49D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 1.1201D+00 9.0998D-02 Trust test= 1.46D+00 RLast= 3.03D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 -1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 0 ITU= 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00317 0.00388 0.00651 0.00694 0.00750 Eigenvalues --- 0.00848 0.01146 0.01387 0.01479 0.01625 Eigenvalues --- 0.01632 0.01883 0.02001 0.02068 0.02180 Eigenvalues --- 0.02326 0.02366 0.02461 0.03177 0.03464 Eigenvalues --- 0.03614 0.04174 0.04302 0.04534 0.04773 Eigenvalues --- 0.05081 0.05531 0.05596 0.05789 0.06103 Eigenvalues --- 0.06308 0.06751 0.06993 0.07667 0.08253 Eigenvalues --- 0.08582 0.09537 0.11608 0.12159 0.13508 Eigenvalues --- 0.13688 0.14053 0.14989 0.15754 0.15900 Eigenvalues --- 0.16011 0.16058 0.16105 0.16352 0.16947 Eigenvalues --- 0.17583 0.18850 0.20135 0.21466 0.21778 Eigenvalues --- 0.22741 0.23583 0.23740 0.23993 0.24984 Eigenvalues --- 0.25098 0.25168 0.25474 0.26199 0.27615 Eigenvalues --- 0.29014 0.29993 0.30612 0.31014 0.31944 Eigenvalues --- 0.34082 0.34117 0.34151 0.34317 0.34324 Eigenvalues --- 0.34360 0.34441 0.35369 0.35992 0.38250 Eigenvalues --- 0.39130 0.39431 0.40592 0.41857 0.43399 Eigenvalues --- 0.44130 0.45014 0.45293 0.46139 0.46643 Eigenvalues --- 0.47206 0.48541 0.49977 0.50345 0.51733 Eigenvalues --- 0.51873 0.52897 0.52918 0.54300 0.55190 Eigenvalues --- 0.59753 0.62206 0.79167 0.92933 1.29333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 RFO step: Lambda=-3.05832029D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96902 -1.10875 -0.06470 0.33086 -0.08567 RFO-DIIS coefs: -0.03603 -0.00473 Iteration 1 RMS(Cart)= 0.00410590 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07272 -0.00001 -0.00021 -0.00002 -0.00024 3.07249 R2 3.02575 0.00010 0.00074 -0.00024 0.00050 3.02625 R3 3.06052 0.00000 -0.00009 0.00017 0.00007 3.06060 R4 2.78439 0.00001 -0.00003 -0.00000 -0.00003 2.78436 R5 2.70538 0.00009 -0.00056 0.00038 -0.00018 2.70520 R6 2.88356 0.00007 0.00037 -0.00008 0.00028 2.88385 R7 2.07097 -0.00003 -0.00000 -0.00003 -0.00003 2.07094 R8 2.07041 0.00002 0.00016 -0.00007 0.00009 2.07051 R9 2.73017 -0.00006 0.00008 -0.00014 -0.00007 2.73010 R10 2.93279 -0.00003 -0.00031 -0.00008 -0.00039 2.93239 R11 2.07364 0.00001 -0.00005 0.00005 0.00000 2.07364 R12 2.73377 -0.00006 -0.00003 0.00005 0.00002 2.73379 R13 2.71702 -0.00002 0.00009 -0.00022 -0.00012 2.71689 R14 2.89248 -0.00001 0.00025 -0.00009 0.00016 2.89264 R15 2.06553 -0.00001 -0.00009 0.00001 -0.00007 2.06546 R16 2.60941 0.00001 0.00016 -0.00002 0.00013 2.60955 R17 2.63782 -0.00003 -0.00004 -0.00001 -0.00005 2.63777 R18 2.56311 -0.00000 0.00022 -0.00007 0.00015 2.56326 R19 2.62939 -0.00002 -0.00020 0.00005 -0.00015 2.62924 R20 2.48176 -0.00003 -0.00030 0.00009 -0.00021 2.48155 R21 2.58929 -0.00001 0.00020 -0.00015 0.00005 2.58934 R22 2.60213 -0.00006 0.00046 -0.00022 0.00024 2.60237 R23 2.72482 -0.00016 -0.00099 0.00016 -0.00084 2.72398 R24 1.91634 0.00000 0.00002 -0.00000 0.00001 1.91635 R25 2.29931 0.00005 0.00012 0.00000 0.00012 2.29943 R26 2.72374 0.00002 0.00036 -0.00011 0.00024 2.72398 R27 2.61171 0.00001 -0.00007 0.00006 -0.00001 2.61170 R28 2.46521 -0.00001 0.00003 -0.00008 -0.00006 2.46515 R29 2.04310 0.00002 0.00001 -0.00000 0.00001 2.04311 R30 1.91311 -0.00002 0.00005 -0.00004 0.00002 1.91313 R31 1.91269 -0.00003 0.00001 -0.00000 0.00001 1.91270 R32 2.88446 0.00001 -0.00010 0.00003 -0.00006 2.88439 R33 2.06899 -0.00001 -0.00004 0.00003 -0.00002 2.06897 R34 2.06349 -0.00001 -0.00002 -0.00003 -0.00005 2.06344 R35 2.68755 0.00003 0.00017 -0.00004 0.00014 2.68769 R36 2.07807 0.00000 -0.00006 0.00003 -0.00003 2.07804 R37 1.83338 0.00000 0.00001 -0.00001 0.00000 1.83338 R38 1.86141 -0.00001 0.00001 0.00005 0.00007 1.86147 R39 1.83554 0.00002 0.00012 -0.00005 0.00007 1.83560 A1 1.81465 0.00012 -0.00018 0.00044 0.00026 1.81491 A2 1.84596 -0.00009 -0.00015 -0.00040 -0.00055 1.84541 A3 1.93692 0.00004 0.00017 0.00038 0.00055 1.93747 A4 1.73255 0.00000 0.00010 0.00035 0.00045 1.73300 A5 2.10380 -0.00008 0.00014 -0.00046 -0.00033 2.10348 A6 2.00143 -0.00000 -0.00013 -0.00029 -0.00042 2.00101 A7 2.13482 0.00014 0.00031 -0.00001 0.00030 2.13512 A8 1.92178 -0.00002 -0.00007 -0.00029 -0.00036 1.92142 A9 1.94451 0.00000 0.00013 -0.00014 -0.00001 1.94450 A10 1.86290 0.00001 0.00027 0.00016 0.00043 1.86334 A11 1.93795 0.00001 0.00018 -0.00013 0.00005 1.93800 A12 1.90469 0.00002 -0.00011 0.00025 0.00014 1.90483 A13 1.88982 -0.00001 -0.00042 0.00019 -0.00023 1.88959 A14 1.92336 -0.00006 0.00001 -0.00031 -0.00030 1.92306 A15 1.98371 0.00011 0.00017 0.00040 0.00056 1.98427 A16 1.89336 -0.00003 -0.00033 -0.00000 -0.00033 1.89302 A17 1.85530 -0.00003 -0.00026 -0.00008 -0.00034 1.85496 A18 1.88253 0.00003 -0.00015 0.00013 -0.00002 1.88251 A19 1.92313 -0.00002 0.00056 -0.00014 0.00041 1.92354 A20 1.91591 0.00005 0.00037 0.00005 0.00042 1.91633 A21 1.91470 -0.00002 0.00001 0.00013 0.00014 1.91484 A22 1.81557 -0.00000 -0.00006 -0.00000 -0.00007 1.81550 A23 1.90751 -0.00000 -0.00021 -0.00003 -0.00024 1.90726 A24 2.02324 0.00001 -0.00003 0.00001 -0.00002 2.02321 A25 1.85747 0.00001 0.00016 -0.00011 0.00005 1.85752 A26 1.94400 0.00000 0.00011 0.00001 0.00012 1.94412 A27 2.18459 0.00002 -0.00018 0.00004 -0.00014 2.18445 A28 2.25394 0.00000 0.00034 0.00003 0.00037 2.25431 A29 1.84444 -0.00002 -0.00013 -0.00006 -0.00019 1.84425 A30 2.18612 -0.00001 -0.00002 -0.00005 -0.00007 2.18605 A31 1.84056 0.00001 0.00008 0.00005 0.00013 1.84069 A32 2.25650 -0.00001 -0.00006 0.00000 -0.00006 2.25644 A33 1.96597 -0.00002 -0.00004 -0.00004 -0.00007 1.96590 A34 2.15383 0.00002 0.00008 0.00004 0.00012 2.15395 A35 2.08509 0.00000 0.00044 -0.00014 0.00030 2.08539 A36 2.04338 -0.00003 -0.00052 0.00012 -0.00040 2.04298 A37 2.20890 0.00000 -0.00001 -0.00001 -0.00003 2.20887 A38 2.09478 0.00001 -0.00035 0.00020 -0.00015 2.09463 A39 1.97702 -0.00001 0.00027 -0.00016 0.00011 1.97713 A40 2.08162 0.00000 0.00031 -0.00013 0.00017 2.08180 A41 1.90731 0.00002 0.00022 -0.00003 0.00018 1.90749 A42 2.29423 -0.00003 -0.00053 0.00016 -0.00036 2.29386 A43 2.07375 -0.00002 -0.00019 0.00004 -0.00015 2.07360 A44 1.93646 -0.00001 0.00001 -0.00006 -0.00005 1.93642 A45 2.27293 0.00003 0.00018 0.00001 0.00019 2.27311 A46 1.82889 -0.00001 -0.00000 -0.00001 -0.00002 1.82888 A47 1.97437 0.00003 0.00004 0.00008 0.00013 1.97450 A48 2.12186 -0.00002 0.00001 -0.00005 -0.00004 2.12182 A49 2.18598 -0.00000 -0.00004 -0.00001 -0.00005 2.18593 A50 1.96841 0.00001 -0.00073 0.00023 -0.00050 1.96792 A51 2.04779 0.00001 -0.00060 0.00020 -0.00039 2.04740 A52 1.98440 -0.00002 -0.00033 -0.00003 -0.00034 1.98406 A53 1.78098 -0.00003 -0.00014 -0.00013 -0.00027 1.78070 A54 1.92616 0.00002 -0.00029 0.00034 0.00005 1.92621 A55 1.96831 0.00001 0.00028 -0.00013 0.00015 1.96846 A56 1.93447 -0.00003 -0.00016 -0.00013 -0.00029 1.93418 A57 1.94984 0.00003 0.00026 0.00003 0.00028 1.95013 A58 1.90221 -0.00000 0.00004 0.00001 0.00006 1.90227 A59 1.79377 0.00002 -0.00009 0.00003 -0.00006 1.79371 A60 1.95558 -0.00001 -0.00008 0.00004 -0.00004 1.95555 A61 1.94838 0.00000 0.00004 0.00004 0.00007 1.94845 A62 1.86324 0.00001 -0.00014 0.00003 -0.00011 1.86313 A63 1.96195 -0.00002 0.00027 -0.00021 0.00006 1.96201 A64 1.93525 0.00000 -0.00001 0.00006 0.00005 1.93530 A65 1.89617 -0.00000 -0.00014 0.00013 -0.00001 1.89616 A66 1.94621 0.00001 0.00068 -0.00045 0.00023 1.94644 A67 1.90186 -0.00006 -0.00039 -0.00018 -0.00057 1.90129 D1 0.72074 0.00004 0.00308 0.00137 0.00445 0.72520 D2 -1.09519 0.00003 0.00308 0.00097 0.00405 -1.09114 D3 3.00728 0.00006 0.00324 0.00136 0.00460 3.01188 D4 0.56159 0.00002 -0.00551 -0.00030 -0.00581 0.55578 D5 2.46265 -0.00005 -0.00568 -0.00051 -0.00619 2.45646 D6 -1.62194 -0.00010 -0.00568 -0.00089 -0.00657 -1.62852 D7 -1.90474 0.00000 -0.00465 -0.00075 -0.00540 -1.91014 D8 2.50268 -0.00010 -0.00446 -0.00124 -0.00570 2.49698 D9 0.23538 -0.00001 -0.00463 -0.00074 -0.00537 0.23002 D10 -1.84855 -0.00002 -0.00075 -0.00013 -0.00089 -1.84944 D11 0.30963 -0.00003 -0.00048 -0.00061 -0.00109 0.30854 D12 2.36940 -0.00003 -0.00075 -0.00036 -0.00111 2.36828 D13 1.13559 -0.00001 -0.00008 -0.00002 -0.00010 1.13549 D14 -3.06733 -0.00001 -0.00029 -0.00008 -0.00037 -3.06770 D15 -0.92174 0.00001 0.00030 0.00000 0.00030 -0.92143 D16 -1.02640 0.00000 -0.00031 0.00045 0.00014 -1.02626 D17 1.05386 -0.00000 -0.00052 0.00039 -0.00013 1.05373 D18 -3.08373 0.00002 0.00006 0.00048 0.00054 -3.08319 D19 -3.10824 0.00000 0.00016 0.00015 0.00030 -3.10793 D20 -1.02798 -0.00000 -0.00005 0.00009 0.00003 -1.02795 D21 1.11762 0.00002 0.00053 0.00017 0.00070 1.11832 D22 2.24419 0.00006 -0.00248 -0.00007 -0.00255 2.24164 D23 0.08733 -0.00002 -0.00252 -0.00032 -0.00284 0.08449 D24 -1.97500 0.00001 -0.00296 -0.00018 -0.00314 -1.97814 D25 -1.78227 0.00004 0.00238 0.00058 0.00296 -1.77931 D26 2.50684 0.00002 0.00262 0.00051 0.00313 2.50997 D27 0.32428 0.00002 0.00267 0.00037 0.00304 0.32731 D28 0.33643 0.00002 0.00232 0.00038 0.00269 0.33912 D29 -1.65765 -0.00001 0.00256 0.00030 0.00287 -1.65479 D30 2.44297 -0.00000 0.00261 0.00016 0.00277 2.44574 D31 2.37174 0.00002 0.00228 0.00041 0.00268 2.37443 D32 0.37766 0.00000 0.00252 0.00034 0.00286 0.38052 D33 -1.80490 0.00000 0.00257 0.00020 0.00276 -1.80214 D34 -2.65221 0.00001 0.00185 0.00004 0.00189 -2.65032 D35 -0.47725 0.00001 0.00178 0.00012 0.00190 -0.47536 D36 1.60059 0.00001 0.00177 0.00011 0.00188 1.60247 D37 -2.04672 0.00002 0.00381 0.00061 0.00442 -2.04230 D38 1.12047 0.00001 0.00213 -0.00009 0.00204 1.12251 D39 2.18735 0.00003 0.00390 0.00052 0.00442 2.19177 D40 -0.92864 0.00002 0.00222 -0.00019 0.00203 -0.92661 D41 0.01500 0.00002 0.00366 0.00058 0.00424 0.01924 D42 -3.10099 0.00000 0.00198 -0.00012 0.00185 -3.09914 D43 0.67082 -0.00002 -0.00031 0.00007 -0.00024 0.67059 D44 -1.38601 0.00002 0.00009 0.00013 0.00022 -1.38579 D45 2.76514 0.00000 0.00005 -0.00004 0.00001 2.76514 D46 2.77427 -0.00004 -0.00036 0.00023 -0.00012 2.77415 D47 0.71743 -0.00000 0.00004 0.00030 0.00033 0.71777 D48 -1.41460 -0.00002 -0.00000 0.00012 0.00012 -1.41448 D49 -1.38192 -0.00002 -0.00008 0.00010 0.00003 -1.38190 D50 2.84442 0.00002 0.00031 0.00017 0.00048 2.84491 D51 0.71239 0.00001 0.00028 -0.00001 0.00027 0.71266 D52 0.02816 -0.00002 -0.00119 -0.00058 -0.00177 0.02639 D53 -3.11266 -0.00003 -0.00143 -0.00081 -0.00224 -3.11489 D54 -3.13406 -0.00001 0.00017 -0.00001 0.00016 -3.13390 D55 0.00831 -0.00002 -0.00007 -0.00024 -0.00031 0.00800 D56 3.11506 0.00002 0.00175 0.00010 0.00185 3.11692 D57 -0.07137 0.00004 0.00208 0.00056 0.00264 -0.06873 D58 -0.00479 0.00000 0.00033 -0.00050 -0.00017 -0.00497 D59 3.09196 0.00003 0.00065 -0.00004 0.00062 3.09258 D60 -3.12718 -0.00000 0.00076 -0.00045 0.00031 -3.12687 D61 0.01345 0.00001 0.00105 -0.00017 0.00088 0.01434 D62 3.12287 0.00002 -0.00057 0.00048 -0.00010 3.12278 D63 -0.00946 0.00003 -0.00019 0.00086 0.00067 -0.00879 D64 -0.01790 0.00001 -0.00082 0.00024 -0.00059 -0.01849 D65 3.13295 0.00002 -0.00044 0.00063 0.00018 3.13313 D66 -0.00579 -0.00001 -0.00024 -0.00022 -0.00046 -0.00626 D67 3.08924 -0.00001 -0.00022 0.00018 -0.00003 3.08921 D68 0.00397 -0.00000 -0.00078 0.00058 -0.00020 0.00377 D69 3.06457 0.00000 -0.00225 0.00100 -0.00126 3.06332 D70 -3.09210 -0.00001 -0.00082 0.00018 -0.00064 -3.09274 D71 -0.03150 -0.00000 -0.00230 0.00060 -0.00169 -0.03319 D72 0.22902 0.00001 -0.00323 0.00082 -0.00240 0.22661 D73 2.58610 0.00001 -0.00521 0.00126 -0.00395 2.58215 D74 -2.95622 0.00001 -0.00319 0.00120 -0.00199 -2.95821 D75 -0.59914 0.00001 -0.00518 0.00164 -0.00354 -0.60267 D76 3.12736 -0.00003 0.00041 -0.00075 -0.00035 3.12701 D77 -0.00695 0.00002 0.00094 -0.00045 0.00049 -0.00646 D78 0.06209 -0.00003 0.00182 -0.00116 0.00066 0.06275 D79 -3.07222 0.00002 0.00236 -0.00086 0.00150 -3.07072 D80 0.01238 -0.00002 -0.00020 0.00007 -0.00012 0.01226 D81 -3.14054 -0.00003 -0.00066 -0.00040 -0.00107 3.14158 D82 -3.12074 0.00003 0.00043 0.00042 0.00085 -3.11989 D83 0.00953 0.00002 -0.00004 -0.00005 -0.00010 0.00944 D84 0.00654 -0.00003 0.00038 -0.00115 -0.00077 0.00577 D85 -3.12443 -0.00001 0.00082 -0.00071 0.00012 -3.12431 D86 -0.00099 0.00002 -0.00043 0.00101 0.00057 -0.00042 D87 -3.09580 -0.00001 -0.00078 0.00052 -0.00025 -3.09606 D88 -0.60432 0.00000 -0.00128 -0.00029 -0.00156 -0.60588 D89 1.45602 0.00000 -0.00147 -0.00021 -0.00168 1.45434 D90 -2.70152 0.00000 -0.00140 -0.00024 -0.00165 -2.70317 D91 1.44656 -0.00001 -0.00176 -0.00002 -0.00178 1.44478 D92 -2.77629 -0.00000 -0.00195 0.00006 -0.00190 -2.77818 D93 -0.65064 -0.00001 -0.00189 0.00003 -0.00187 -0.65250 D94 -2.71152 -0.00001 -0.00165 -0.00007 -0.00172 -2.71324 D95 -0.65119 -0.00000 -0.00184 0.00000 -0.00183 -0.65302 D96 1.47446 -0.00001 -0.00178 -0.00003 -0.00180 1.47266 D97 -1.11065 0.00002 -0.00156 0.00088 -0.00069 -1.11133 D98 -3.06162 -0.00001 -0.00134 0.00081 -0.00054 -3.06215 D99 1.07914 0.00001 -0.00158 0.00101 -0.00057 1.07856 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.024679 0.001800 NO RMS Displacement 0.004108 0.001200 NO Predicted change in Energy=-1.368390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.516939 -0.607230 0.725715 2 8 0 -0.084513 0.527988 1.806367 3 6 0 1.221235 0.570058 2.391627 4 6 0 1.162176 0.092525 3.839850 5 8 0 0.783444 -1.300745 3.890243 6 6 0 1.728864 -2.036476 4.701229 7 7 0 1.787366 -3.403026 4.258338 8 6 0 1.431570 -4.500722 5.016885 9 7 0 0.946369 -4.453622 6.282681 10 6 0 0.706217 -5.646417 6.776648 11 7 0 0.917607 -6.807773 6.080897 12 6 0 1.425652 -6.923141 4.736869 13 8 0 1.576294 -8.028276 4.250449 14 6 0 1.679566 -5.606035 4.209051 15 7 0 2.165746 -5.217139 2.975171 16 6 0 2.218807 -3.915027 3.033553 17 1 0 2.518068 -3.265808 2.222456 18 1 0 0.779142 -7.703703 6.535336 19 7 0 0.268132 -5.766013 8.076733 20 1 0 -0.027698 -4.882650 8.473063 21 1 0 -0.354894 -6.535241 8.287881 22 6 0 3.027490 -1.236005 4.575062 23 6 0 2.517036 0.202404 4.588334 24 8 0 2.345138 0.563754 5.953146 25 1 0 1.952222 1.449954 5.992202 26 1 0 3.204496 0.895979 4.082778 27 1 0 3.524786 -1.463726 3.626619 28 1 0 3.722696 -1.425925 5.395381 29 1 0 1.374829 -2.061458 5.734993 30 1 0 0.391008 0.670106 4.365031 31 1 0 1.938933 -0.020939 1.811444 32 1 0 1.542924 1.617242 2.371508 33 8 0 0.115346 -1.957893 1.309216 34 1 0 0.141886 -1.948575 2.293862 35 8 0 0.456992 -0.392477 -0.550387 36 1 0 -0.064287 -0.035565 -1.288235 37 8 0 -1.956177 -0.525449 0.420958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625891 0.000000 3 C 2.680023 1.431530 0.000000 4 C 3.606511 2.424647 1.526065 0.000000 5 O 3.490873 2.905194 2.436681 1.444707 0.000000 6 C 4.784463 4.271420 3.519370 2.365534 1.446657 7 N 5.060210 4.996895 4.426116 3.575594 2.358588 8 C 6.113109 6.155798 5.713933 4.749306 3.453873 9 N 6.914902 6.776174 6.360284 5.165409 3.961179 10 C 7.968896 7.965690 7.624841 6.462827 5.217486 11 N 8.317610 8.549224 8.254410 7.259216 5.928264 12 C 7.730054 8.147868 7.854296 7.077685 5.721935 13 O 8.478048 9.052152 8.804125 8.141713 6.783659 14 C 6.476597 6.819904 6.454240 5.733898 4.409103 15 N 5.788619 6.279828 5.892730 5.472417 4.252793 16 C 4.873597 5.152829 4.639311 4.222210 3.103007 17 H 4.303434 4.619464 4.052686 3.966460 3.106752 18 H 9.262368 9.532564 9.263956 8.257938 6.927799 19 N 9.014812 8.891360 8.565899 7.285119 6.142545 20 H 8.862278 8.586213 8.262912 6.901799 5.872839 21 H 9.610095 9.590220 9.366710 8.124886 6.930727 22 C 5.270276 4.523483 3.360328 2.405187 2.347107 23 C 4.977986 3.822748 2.576779 1.551756 2.398360 24 O 6.073609 4.806273 3.734651 2.467281 3.189172 25 H 6.169656 4.745474 3.777922 2.664471 3.653850 26 H 5.232456 4.016846 2.626698 2.208082 3.274777 27 H 5.048205 4.506360 3.311771 2.837131 2.758807 28 H 6.360074 5.585126 4.389053 3.358813 3.304589 29 H 5.548552 4.926359 4.257530 2.876878 2.081231 30 H 3.962396 2.606354 2.143271 1.097323 2.064870 31 H 2.748427 2.096588 1.095892 2.175007 2.700826 32 H 3.449630 2.038237 1.095666 2.150758 3.376095 33 O 1.601421 2.542972 2.963974 3.421137 2.745888 34 H 2.166181 2.534219 2.741908 2.756295 1.838399 35 O 1.619597 2.587426 3.188414 4.472884 4.544305 36 H 2.141889 3.145563 3.944710 5.274266 5.397774 37 O 1.473421 2.555820 3.896103 4.668495 4.488045 6 7 8 9 10 6 C 0.000000 7 N 1.437718 0.000000 8 C 2.502106 1.380913 0.000000 9 N 2.992638 2.430842 1.356421 0.000000 10 C 4.287755 3.541690 2.221602 1.313178 0.000000 11 N 5.032584 3.958599 2.592058 2.362958 1.370220 12 C 4.896193 3.570860 2.438556 2.952587 2.511634 13 O 6.010669 4.630070 3.612756 4.159919 3.579380 14 C 3.603667 2.206195 1.391335 2.483057 2.746196 15 N 3.645101 2.254040 2.284921 3.606863 4.094598 16 C 2.559325 1.395846 2.212778 3.530725 4.392767 17 H 2.877224 2.167388 3.242580 4.512933 5.448923 18 H 6.031864 4.969614 3.604226 3.264173 2.072673 19 N 5.238054 4.740456 3.509590 2.324005 1.377114 20 H 5.041126 4.821582 3.771008 2.435292 1.999950 21 H 6.119233 5.535095 4.246191 3.169740 2.049340 22 C 1.530719 2.516784 3.660676 4.195246 5.448580 23 C 2.376246 3.693297 4.845749 5.197729 6.502037 24 O 2.950981 4.349578 5.230690 5.219120 6.475372 25 H 3.724472 5.156052 6.052509 5.995692 7.247507 26 H 3.340549 4.529958 5.756753 6.209424 7.503418 27 H 2.169831 2.679287 3.941794 4.758401 5.946588 28 H 2.197723 2.991203 3.853167 4.202647 5.368388 29 H 1.092993 2.037278 2.543405 2.491182 3.792627 30 H 3.037840 4.307157 5.314617 5.498945 6.768583 31 H 3.529500 4.177173 5.531792 6.373839 7.603870 32 H 4.337260 5.368703 6.666326 7.246278 8.536163 33 O 3.757042 3.685293 4.684574 5.626244 6.621718 34 H 2.884725 2.946557 3.948620 4.778403 5.838482 35 O 5.647995 5.827274 6.987273 7.963868 9.019502 36 H 6.564504 6.747806 7.869546 8.823799 9.854830 37 O 5.846661 6.084410 6.957167 7.629883 8.585304 11 12 13 14 15 11 N 0.000000 12 C 1.441468 0.000000 13 O 2.296527 1.216808 0.000000 14 C 2.351290 1.441469 2.424795 0.000000 15 N 3.705874 2.561594 3.142655 1.382053 0.000000 16 C 4.398569 3.546707 4.337335 2.128869 1.304499 17 H 5.476729 4.570747 5.261254 3.182186 2.120943 18 H 1.014090 2.064398 2.441620 3.259230 4.558558 19 N 2.343170 3.719340 4.633527 4.120279 5.470662 20 H 3.212812 4.498331 5.504382 4.649714 5.928735 21 H 2.562092 3.991303 4.717997 4.651807 6.026269 22 C 6.145221 5.910633 6.953149 4.587812 4.376263 23 C 7.343603 7.210171 8.291155 5.880746 5.665434 24 O 7.509566 7.640575 8.792797 6.446018 6.505324 25 H 8.322761 8.483033 9.644266 7.282921 7.321079 26 H 8.280709 8.045543 9.073119 6.679636 6.298889 27 H 6.432705 5.953505 6.875980 4.571956 4.044685 28 H 6.107598 5.994117 7.036260 4.801570 4.759708 29 H 4.780817 4.963345 6.152022 3.871097 4.266203 30 H 7.690265 7.672428 8.779515 6.408951 6.304051 31 H 8.082849 7.514117 8.378406 6.083509 5.329746 32 H 9.226671 8.862664 9.826879 7.454593 6.889200 33 O 6.850832 6.174090 6.901795 4.915767 4.195501 34 H 6.209282 5.688818 6.545879 4.405613 3.904318 35 O 9.238079 8.458306 9.088800 7.164364 6.215042 36 H 10.056393 9.271489 9.861641 8.018186 7.070954 37 O 8.930909 8.425812 9.134318 7.306204 6.747310 16 17 18 19 20 16 C 0.000000 17 H 1.081166 0.000000 18 H 5.356229 6.428041 0.000000 19 N 5.715326 6.751725 2.528177 0.000000 20 H 5.964173 6.940115 3.516265 1.012385 0.000000 21 H 6.410728 7.465420 2.392228 1.012155 1.694818 22 C 3.194899 3.148708 7.122420 6.355842 6.150334 23 C 4.411295 4.198318 8.325720 7.269697 6.886549 24 O 5.347847 5.349159 8.434580 6.992105 6.453189 25 H 6.132511 6.063793 9.244487 7.697506 7.083545 26 H 5.021776 4.610039 9.265631 8.303978 7.944446 27 H 2.840103 2.496528 7.411917 6.994210 6.913552 28 H 3.746404 3.860538 7.026700 6.161171 5.957057 29 H 3.383164 3.885276 5.729775 4.520205 4.174115 30 H 5.112449 4.960488 8.659189 7.430710 6.919851 31 H 4.090941 3.321672 9.093136 8.663215 8.478268 32 H 5.612586 4.981697 10.237228 9.417385 9.052316 33 O 3.350860 2.884047 7.795338 7.766879 7.739210 34 H 2.954265 2.717801 7.177584 6.930395 6.842520 35 O 5.325126 4.493631 10.186524 10.165517 10.090551 36 H 6.240240 5.424757 10.987265 10.984133 10.898556 37 O 5.978744 5.547417 9.818092 9.540543 9.356315 21 22 23 24 25 21 H 0.000000 22 C 7.301195 0.000000 23 C 8.205516 1.526355 0.000000 24 O 7.945873 2.367246 1.422264 0.000000 25 H 8.623007 3.221624 1.961184 0.970185 0.000000 26 H 9.250686 2.195229 1.099652 2.084981 2.349677 27 H 7.905665 1.094853 2.171738 3.303782 4.069210 28 H 7.148315 1.091927 2.180916 2.483463 3.429497 29 H 5.433592 2.181307 2.782900 2.807281 3.567849 30 H 8.237849 3.260124 2.188288 2.520327 2.386050 31 H 9.467946 3.209194 2.845207 4.202448 4.431979 32 H 10.250276 3.898795 2.804457 3.818575 3.647593 33 O 8.359127 4.434800 4.603001 5.735571 6.076010 34 H 7.563899 3.746777 3.941148 4.955449 5.339010 35 O 10.793872 5.795620 5.568134 6.839255 6.959578 36 H 11.577230 6.736349 6.422922 7.655202 7.699211 37 O 10.028469 6.526745 6.156820 7.091741 7.086365 26 27 28 29 30 26 H 0.000000 27 H 2.424639 0.000000 28 H 2.717111 1.780201 0.000000 29 H 3.850185 3.069990 2.455955 0.000000 30 H 2.836619 3.862520 4.068797 3.210318 0.000000 31 H 2.757055 2.809168 4.242688 4.458269 3.065033 32 H 2.491885 3.872395 4.812076 4.987396 2.489601 33 O 5.037865 4.151968 5.476560 4.602666 4.039849 34 H 4.546569 3.668151 4.766003 3.657086 3.348029 35 O 5.538512 5.292099 6.861850 6.567642 5.029391 36 H 6.356139 6.251151 7.806732 7.449902 5.715303 37 O 6.485518 6.418534 7.602982 6.457081 4.742821 31 32 33 34 35 31 H 0.000000 32 H 1.775988 0.000000 33 O 2.707303 3.993499 0.000000 34 H 2.679157 3.831969 0.985048 0.000000 35 O 2.812905 3.708866 2.454663 3.257373 0.000000 36 H 3.690680 4.325346 3.236412 4.066145 0.971360 37 O 4.166517 4.543070 2.670600 3.151971 2.604722 36 37 36 H 0.000000 37 O 2.596261 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.546294 -1.541448 -0.605388 2 8 0 3.790237 0.063635 -0.693255 3 6 0 3.322329 0.965527 0.315174 4 6 0 2.112932 1.742689 -0.196931 5 8 0 1.004730 0.844975 -0.427533 6 6 0 -0.176176 1.341602 0.244507 7 7 0 -1.035589 0.242232 0.590668 8 6 0 -2.313589 0.048357 0.104818 9 7 0 -2.939510 0.849127 -0.793440 10 6 0 -4.157486 0.443364 -1.069718 11 7 0 -4.725317 -0.672750 -0.513517 12 6 0 -4.112693 -1.563265 0.440163 13 8 0 -4.747325 -2.512297 0.861115 14 6 0 -2.776457 -1.105973 0.728588 15 7 0 -1.816117 -1.630409 1.572854 16 6 0 -0.802575 -0.815474 1.471207 17 1 0 0.149815 -0.939332 1.967728 18 1 0 -5.693332 -0.901446 -0.711061 19 7 0 -4.943976 1.189085 -1.919293 20 1 0 -4.418665 1.893644 -2.421855 21 1 0 -5.608210 0.688714 -2.496250 22 6 0 0.378543 2.152612 1.418242 23 6 0 1.600045 2.821517 0.793536 24 8 0 1.131750 3.984025 0.121145 25 1 0 1.876598 4.392379 -0.347583 26 1 0 2.363669 3.081742 1.540795 27 1 0 0.674768 1.486677 2.235239 28 1 0 -0.334122 2.887039 1.799070 29 1 0 -0.744087 1.973209 -0.443375 30 1 0 2.377447 2.204279 -1.156662 31 1 0 3.085309 0.437229 1.245606 32 1 0 4.140356 1.665997 0.516813 33 8 0 2.038072 -1.675766 -0.084070 34 1 0 1.477602 -0.931407 -0.403635 35 8 0 4.327776 -2.032243 0.725590 36 1 0 5.106137 -2.549784 0.461307 37 8 0 3.970589 -2.209071 -1.848459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3727308 0.1352894 0.1132320 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2237.6423775321 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000447 -0.000043 0.000263 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) = -1531.26060234 A.U. after 9 cycles NFock= 9 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 0.000081423 -0.000049001 0.000043961 2 8 -0.000105084 -0.000063978 0.000017923 3 6 0.000129708 0.000026672 0.000014671 4 6 0.000042159 -0.000014723 0.000023239 5 8 0.000008232 -0.000000758 0.000014109 6 6 0.000017655 0.000043201 -0.000008942 7 7 0.000037659 -0.000043458 0.000019566 8 6 -0.000053134 0.000013955 -0.000000801 9 7 0.000048185 0.000017643 -0.000006830 10 6 -0.000063845 -0.000050109 0.000080857 11 7 0.000009128 -0.000001781 0.000007850 12 6 -0.000018017 0.000015741 -0.000023397 13 8 0.000017363 -0.000001676 0.000006375 14 6 0.000015442 -0.000016203 0.000027525 15 7 -0.000007261 -0.000005116 -0.000022410 16 6 -0.000039083 0.000019984 0.000001264 17 1 0.000035534 0.000004113 0.000006542 18 1 -0.000018316 0.000000329 -0.000012493 19 7 0.000049739 0.000063219 -0.000087849 20 1 -0.000031487 -0.000025220 0.000004041 21 1 0.000022982 -0.000001107 0.000014526 22 6 -0.000027222 -0.000025120 0.000016914 23 6 -0.000046005 0.000000496 -0.000002451 24 8 0.000014609 0.000009051 -0.000010155 25 1 -0.000016799 -0.000007570 -0.000002652 26 1 0.000017995 0.000003639 0.000005274 27 1 -0.000000799 0.000012685 -0.000002678 28 1 0.000003582 -0.000006670 -0.000003259 29 1 0.000010898 0.000003349 0.000003351 30 1 0.000001579 0.000015375 0.000002412 31 1 -0.000020036 -0.000012499 0.000009923 32 1 -0.000022165 -0.000005501 -0.000037145 33 8 -0.000162583 0.000041856 -0.000019516 34 1 0.000040298 0.000018181 -0.000031237 35 8 0.000045099 0.000077806 -0.000028161 36 1 -0.000000297 -0.000029748 -0.000004063 37 8 -0.000017136 -0.000027058 -0.000016285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162583 RMS 0.000036286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124228 RMS 0.000024480 Search for a local minimum. Step number 31 out of a maximum of 215 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 22 23 24 25 26 27 28 29 30 31 DE= -2.60D-06 DEPred=-1.37D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 1.1201D+00 7.0407D-02 Trust test= 1.90D+00 RLast= 2.35D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 ITU= 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00260 0.00320 0.00643 0.00692 0.00751 Eigenvalues --- 0.00847 0.01096 0.01333 0.01494 0.01619 Eigenvalues --- 0.01646 0.01845 0.02004 0.02073 0.02146 Eigenvalues --- 0.02257 0.02334 0.02425 0.03173 0.03362 Eigenvalues --- 0.03613 0.04153 0.04352 0.04530 0.04760 Eigenvalues --- 0.05077 0.05536 0.05617 0.05762 0.06145 Eigenvalues --- 0.06304 0.06743 0.06997 0.07660 0.08245 Eigenvalues --- 0.08615 0.09608 0.11568 0.12294 0.13484 Eigenvalues --- 0.13687 0.14056 0.15071 0.15590 0.15963 Eigenvalues --- 0.16012 0.16089 0.16122 0.16354 0.16955 Eigenvalues --- 0.17491 0.18225 0.20133 0.21435 0.21516 Eigenvalues --- 0.22559 0.23706 0.23792 0.24067 0.24995 Eigenvalues --- 0.25100 0.25193 0.25457 0.26297 0.27646 Eigenvalues --- 0.29028 0.30041 0.30640 0.31585 0.32011 Eigenvalues --- 0.34079 0.34111 0.34151 0.34318 0.34357 Eigenvalues --- 0.34386 0.34403 0.35385 0.35991 0.38251 Eigenvalues --- 0.39260 0.40005 0.40796 0.42015 0.43705 Eigenvalues --- 0.44336 0.45015 0.45305 0.46130 0.46759 Eigenvalues --- 0.47196 0.48532 0.49980 0.51266 0.51849 Eigenvalues --- 0.52194 0.52890 0.53194 0.54038 0.57841 Eigenvalues --- 0.59781 0.62154 0.79236 0.93020 1.30209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.84017066D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44296 0.09467 -0.86660 0.24641 0.15029 RFO-DIIS coefs: -0.03072 -0.01291 -0.02410 Iteration 1 RMS(Cart)= 0.00367386 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07249 0.00001 -0.00017 -0.00002 -0.00018 3.07230 R2 3.02625 -0.00012 0.00045 -0.00037 0.00007 3.02632 R3 3.06060 0.00006 0.00005 0.00010 0.00015 3.06075 R4 2.78436 0.00002 0.00002 0.00001 0.00003 2.78439 R5 2.70520 0.00012 -0.00013 0.00017 0.00004 2.70524 R6 2.88385 0.00004 0.00030 -0.00014 0.00016 2.88401 R7 2.07094 -0.00001 -0.00006 0.00002 -0.00004 2.07090 R8 2.07051 -0.00001 0.00011 -0.00009 0.00002 2.07053 R9 2.73010 -0.00002 -0.00006 0.00000 -0.00006 2.73004 R10 2.93239 -0.00001 -0.00033 -0.00001 -0.00033 2.93206 R11 2.07364 0.00001 0.00001 0.00001 0.00002 2.07366 R12 2.73379 -0.00001 -0.00004 0.00009 0.00005 2.73383 R13 2.71689 0.00001 0.00003 -0.00002 0.00001 2.71691 R14 2.89264 -0.00004 0.00016 -0.00017 -0.00001 2.89263 R15 2.06546 -0.00000 -0.00008 0.00004 -0.00004 2.06541 R16 2.60955 -0.00001 0.00010 -0.00004 0.00006 2.60961 R17 2.63777 -0.00001 -0.00001 -0.00004 -0.00005 2.63772 R18 2.56326 -0.00002 0.00009 -0.00004 0.00004 2.56331 R19 2.62924 0.00001 -0.00014 0.00005 -0.00009 2.62915 R20 2.48155 0.00002 -0.00016 0.00009 -0.00007 2.48148 R21 2.58934 0.00001 0.00004 0.00005 0.00009 2.58943 R22 2.60237 -0.00008 0.00014 -0.00017 -0.00003 2.60234 R23 2.72398 0.00001 -0.00073 0.00030 -0.00043 2.72355 R24 1.91635 -0.00000 0.00001 -0.00001 0.00000 1.91635 R25 2.29943 0.00000 0.00010 -0.00003 0.00007 2.29950 R26 2.72398 -0.00002 0.00017 -0.00009 0.00009 2.72407 R27 2.61170 0.00001 -0.00000 0.00002 0.00001 2.61172 R28 2.46515 0.00000 -0.00004 0.00002 -0.00002 2.46513 R29 2.04311 0.00001 0.00003 -0.00002 0.00002 2.04312 R30 1.91313 -0.00001 -0.00002 0.00000 -0.00002 1.91311 R31 1.91270 -0.00001 -0.00004 0.00002 -0.00002 1.91267 R32 2.88439 0.00000 -0.00009 0.00007 -0.00002 2.88437 R33 2.06897 -0.00000 -0.00005 0.00004 -0.00002 2.06896 R34 2.06344 0.00000 -0.00003 0.00002 -0.00002 2.06343 R35 2.68769 -0.00001 0.00010 -0.00005 0.00005 2.68774 R36 2.07804 0.00001 -0.00002 0.00002 0.00000 2.07805 R37 1.83338 -0.00000 0.00000 -0.00000 -0.00000 1.83338 R38 1.86147 -0.00003 0.00001 -0.00001 -0.00000 1.86147 R39 1.83560 -0.00001 0.00011 -0.00009 0.00002 1.83563 A1 1.81491 0.00006 0.00010 -0.00010 0.00001 1.81492 A2 1.84541 -0.00006 -0.00048 -0.00000 -0.00048 1.84493 A3 1.93747 0.00002 0.00046 -0.00002 0.00043 1.93790 A4 1.73300 0.00005 0.00031 0.00032 0.00062 1.73362 A5 2.10348 -0.00007 -0.00014 -0.00023 -0.00038 2.10310 A6 2.00101 0.00001 -0.00031 0.00007 -0.00023 2.00077 A7 2.13512 0.00012 0.00040 -0.00032 0.00008 2.13521 A8 1.92142 0.00006 -0.00013 -0.00018 -0.00032 1.92111 A9 1.94450 -0.00002 0.00004 -0.00011 -0.00006 1.94443 A10 1.86334 -0.00005 0.00019 -0.00016 0.00003 1.86337 A11 1.93800 0.00000 0.00001 0.00007 0.00008 1.93808 A12 1.90483 -0.00001 0.00013 0.00018 0.00031 1.90514 A13 1.88959 0.00001 -0.00024 0.00021 -0.00003 1.88956 A14 1.92306 -0.00000 -0.00033 0.00005 -0.00029 1.92278 A15 1.98427 0.00003 0.00056 -0.00011 0.00044 1.98472 A16 1.89302 -0.00001 -0.00032 0.00009 -0.00023 1.89279 A17 1.85496 -0.00001 -0.00027 0.00010 -0.00017 1.85479 A18 1.88251 0.00001 0.00004 -0.00000 0.00004 1.88255 A19 1.92354 -0.00002 0.00031 -0.00013 0.00018 1.92373 A20 1.91633 0.00000 0.00033 -0.00008 0.00025 1.91658 A21 1.91484 -0.00002 -0.00005 0.00004 -0.00001 1.91483 A22 1.81550 0.00001 -0.00009 0.00013 0.00004 1.81555 A23 1.90726 -0.00000 -0.00024 0.00005 -0.00019 1.90707 A24 2.02321 0.00001 0.00011 -0.00009 0.00002 2.02323 A25 1.85752 0.00001 0.00011 -0.00004 0.00007 1.85759 A26 1.94412 -0.00001 0.00013 -0.00008 0.00005 1.94416 A27 2.18445 0.00002 -0.00012 0.00010 -0.00003 2.18442 A28 2.25431 -0.00004 0.00033 -0.00019 0.00012 2.25444 A29 1.84425 0.00001 -0.00015 0.00009 -0.00006 1.84418 A30 2.18605 0.00000 -0.00007 0.00007 -0.00001 2.18605 A31 1.84069 -0.00001 0.00009 -0.00006 0.00004 1.84073 A32 2.25644 0.00000 -0.00002 -0.00001 -0.00003 2.25641 A33 1.96590 -0.00000 -0.00009 0.00007 -0.00002 1.96588 A34 2.15395 -0.00001 0.00011 -0.00008 0.00003 2.15397 A35 2.08539 -0.00002 0.00027 -0.00014 0.00013 2.08552 A36 2.04298 0.00002 -0.00037 0.00020 -0.00017 2.04281 A37 2.20887 -0.00000 -0.00005 0.00002 -0.00003 2.20885 A38 2.09463 0.00001 -0.00011 0.00002 -0.00009 2.09454 A39 1.97713 -0.00000 0.00011 -0.00001 0.00010 1.97723 A40 2.08180 -0.00000 0.00018 -0.00004 0.00014 2.08194 A41 1.90749 0.00000 0.00018 -0.00008 0.00010 1.90759 A42 2.29386 -0.00000 -0.00037 0.00013 -0.00024 2.29362 A43 2.07360 0.00000 -0.00015 0.00009 -0.00006 2.07355 A44 1.93642 0.00000 -0.00000 -0.00000 -0.00000 1.93641 A45 2.27311 -0.00001 0.00014 -0.00009 0.00006 2.27317 A46 1.82888 -0.00001 -0.00004 0.00002 -0.00002 1.82886 A47 1.97450 0.00000 0.00011 -0.00006 0.00005 1.97455 A48 2.12182 -0.00000 -0.00001 0.00005 0.00003 2.12185 A49 2.18593 0.00000 -0.00006 0.00002 -0.00005 2.18588 A50 1.96792 0.00003 -0.00008 0.00009 0.00002 1.96793 A51 2.04740 0.00001 -0.00006 0.00002 -0.00004 2.04736 A52 1.98406 -0.00002 -0.00019 -0.00001 -0.00019 1.98387 A53 1.78070 -0.00001 -0.00022 0.00008 -0.00013 1.78057 A54 1.92621 0.00001 0.00003 0.00008 0.00011 1.92632 A55 1.96846 -0.00000 0.00018 -0.00014 0.00004 1.96850 A56 1.93418 -0.00001 -0.00035 0.00008 -0.00028 1.93391 A57 1.95013 0.00002 0.00027 -0.00003 0.00024 1.95037 A58 1.90227 -0.00000 0.00006 -0.00006 0.00000 1.90227 A59 1.79371 0.00001 -0.00002 -0.00004 -0.00006 1.79365 A60 1.95555 -0.00001 -0.00009 0.00000 -0.00009 1.95546 A61 1.94845 0.00000 0.00008 0.00008 0.00015 1.94861 A62 1.86313 0.00000 -0.00002 -0.00002 -0.00004 1.86309 A63 1.96201 -0.00001 0.00002 0.00003 0.00005 1.96206 A64 1.93530 -0.00000 0.00003 -0.00005 -0.00002 1.93528 A65 1.89616 -0.00000 -0.00007 0.00003 -0.00004 1.89612 A66 1.94644 -0.00000 0.00049 -0.00014 0.00035 1.94680 A67 1.90129 0.00000 -0.00034 0.00009 -0.00025 1.90104 D1 0.72520 0.00006 0.00295 0.00078 0.00373 0.72892 D2 -1.09114 0.00000 0.00274 0.00047 0.00320 -1.08794 D3 3.01188 0.00002 0.00315 0.00040 0.00355 3.01543 D4 0.55578 -0.00001 -0.00409 -0.00075 -0.00483 0.55095 D5 2.45646 -0.00004 -0.00446 -0.00067 -0.00514 2.45132 D6 -1.62852 -0.00003 -0.00470 -0.00046 -0.00516 -1.63367 D7 -1.91014 0.00001 -0.00374 -0.00030 -0.00405 -1.91418 D8 2.49698 -0.00005 -0.00384 -0.00031 -0.00415 2.49284 D9 0.23002 -0.00001 -0.00370 -0.00029 -0.00399 0.22603 D10 -1.84944 -0.00008 -0.00057 -0.00088 -0.00145 -1.85088 D11 0.30854 -0.00004 -0.00062 -0.00099 -0.00162 0.30693 D12 2.36828 -0.00007 -0.00077 -0.00090 -0.00167 2.36661 D13 1.13549 0.00002 0.00029 -0.00029 0.00001 1.13550 D14 -3.06770 0.00003 0.00008 -0.00020 -0.00011 -3.06782 D15 -0.92143 0.00002 0.00062 -0.00037 0.00025 -0.92118 D16 -1.02626 -0.00000 0.00033 -0.00007 0.00026 -1.02600 D17 1.05373 0.00001 0.00012 0.00002 0.00014 1.05386 D18 -3.08319 -0.00001 0.00066 -0.00015 0.00050 -3.08268 D19 -3.10793 -0.00001 0.00053 -0.00048 0.00005 -3.10789 D20 -1.02795 -0.00000 0.00032 -0.00039 -0.00007 -1.02802 D21 1.11832 -0.00001 0.00086 -0.00056 0.00030 1.11862 D22 2.24164 0.00002 -0.00167 -0.00021 -0.00188 2.23976 D23 0.08449 -0.00001 -0.00198 -0.00017 -0.00215 0.08234 D24 -1.97814 0.00001 -0.00222 -0.00007 -0.00229 -1.98043 D25 -1.77931 -0.00000 0.00218 -0.00010 0.00208 -1.77723 D26 2.50997 -0.00001 0.00226 -0.00006 0.00220 2.51217 D27 0.32731 -0.00001 0.00223 -0.00006 0.00217 0.32949 D28 0.33912 0.00001 0.00192 -0.00004 0.00188 0.34099 D29 -1.65479 0.00000 0.00200 0.00000 0.00200 -1.65279 D30 2.44574 0.00001 0.00197 0.00001 0.00197 2.44771 D31 2.37443 0.00000 0.00198 -0.00005 0.00193 2.37635 D32 0.38052 -0.00000 0.00206 -0.00001 0.00205 0.38257 D33 -1.80214 0.00000 0.00203 -0.00000 0.00202 -1.80011 D34 -2.65032 -0.00000 0.00125 0.00026 0.00151 -2.64882 D35 -0.47536 0.00001 0.00129 0.00026 0.00155 -0.47380 D36 1.60247 0.00000 0.00128 0.00025 0.00154 1.60400 D37 -2.04230 0.00002 0.00467 0.00025 0.00492 -2.03738 D38 1.12251 0.00001 0.00269 -0.00012 0.00257 1.12508 D39 2.19177 0.00002 0.00475 0.00010 0.00486 2.19663 D40 -0.92661 0.00001 0.00277 -0.00026 0.00250 -0.92410 D41 0.01924 0.00001 0.00443 0.00030 0.00473 0.02397 D42 -3.09914 0.00000 0.00244 -0.00007 0.00237 -3.09676 D43 0.67059 -0.00001 -0.00013 -0.00024 -0.00037 0.67022 D44 -1.38579 0.00001 0.00038 -0.00041 -0.00003 -1.38582 D45 2.76514 0.00000 0.00014 -0.00029 -0.00014 2.76500 D46 2.77415 -0.00002 -0.00020 -0.00014 -0.00034 2.77381 D47 0.71777 -0.00000 0.00031 -0.00031 0.00000 0.71777 D48 -1.41448 -0.00001 0.00008 -0.00019 -0.00011 -1.41459 D49 -1.38190 -0.00001 0.00014 -0.00033 -0.00019 -1.38209 D50 2.84491 0.00001 0.00065 -0.00050 0.00015 2.84506 D51 0.71266 0.00000 0.00041 -0.00038 0.00003 0.71270 D52 0.02639 -0.00001 -0.00179 -0.00015 -0.00193 0.02445 D53 -3.11489 -0.00000 -0.00188 0.00017 -0.00171 -3.11660 D54 -3.13390 -0.00001 -0.00018 0.00015 -0.00004 -3.13394 D55 0.00800 0.00000 -0.00028 0.00047 0.00019 0.00819 D56 3.11692 0.00001 0.00207 -0.00013 0.00194 3.11885 D57 -0.06873 0.00002 0.00260 0.00007 0.00268 -0.06605 D58 -0.00497 -0.00000 0.00038 -0.00044 -0.00006 -0.00502 D59 3.09258 0.00002 0.00092 -0.00024 0.00068 3.09326 D60 -3.12687 0.00000 0.00047 -0.00003 0.00044 -3.12643 D61 0.01434 -0.00001 0.00059 -0.00043 0.00016 0.01450 D62 3.12278 -0.00000 -0.00028 -0.00015 -0.00043 3.12234 D63 -0.00879 -0.00000 0.00011 -0.00037 -0.00026 -0.00905 D64 -0.01849 0.00001 -0.00038 0.00019 -0.00019 -0.01868 D65 3.13313 0.00000 0.00001 -0.00003 -0.00002 3.13311 D66 -0.00626 0.00000 -0.00032 0.00029 -0.00003 -0.00628 D67 3.08921 -0.00001 -0.00003 -0.00029 -0.00033 3.08889 D68 0.00377 -0.00000 -0.00012 0.00004 -0.00007 0.00370 D69 3.06332 0.00000 -0.00084 0.00049 -0.00035 3.06297 D70 -3.09274 0.00001 -0.00041 0.00062 0.00021 -3.09252 D71 -0.03319 0.00002 -0.00113 0.00107 -0.00007 -0.03326 D72 0.22661 0.00003 -0.00193 0.00155 -0.00038 0.22624 D73 2.58215 0.00003 -0.00235 0.00166 -0.00070 2.58145 D74 -2.95821 0.00002 -0.00165 0.00100 -0.00065 -2.95887 D75 -0.60267 0.00002 -0.00207 0.00110 -0.00097 -0.60365 D76 3.12701 -0.00001 -0.00015 -0.00002 -0.00017 3.12684 D77 -0.00646 0.00000 0.00032 -0.00028 0.00004 -0.00642 D78 0.06275 -0.00001 0.00054 -0.00043 0.00010 0.06285 D79 -3.07072 -0.00000 0.00101 -0.00069 0.00031 -3.07041 D80 0.01226 -0.00000 -0.00009 0.00016 0.00008 0.01233 D81 3.14158 -0.00000 -0.00057 0.00043 -0.00014 3.14144 D82 -3.11989 0.00001 0.00046 -0.00014 0.00032 -3.11957 D83 0.00944 0.00001 -0.00002 0.00013 0.00011 0.00954 D84 0.00577 0.00000 0.00012 0.00010 0.00022 0.00599 D85 -3.12431 0.00000 0.00057 -0.00015 0.00042 -3.12389 D86 -0.00042 -0.00000 -0.00031 0.00021 -0.00010 -0.00052 D87 -3.09606 -0.00002 -0.00087 -0.00000 -0.00087 -3.09693 D88 -0.60588 -0.00000 -0.00114 0.00018 -0.00096 -0.60684 D89 1.45434 -0.00001 -0.00127 0.00016 -0.00111 1.45323 D90 -2.70317 -0.00001 -0.00123 0.00010 -0.00113 -2.70430 D91 1.44478 0.00000 -0.00138 0.00035 -0.00102 1.44376 D92 -2.77818 -0.00000 -0.00150 0.00033 -0.00117 -2.77935 D93 -0.65250 -0.00000 -0.00147 0.00027 -0.00119 -0.65370 D94 -2.71324 0.00000 -0.00136 0.00031 -0.00105 -2.71429 D95 -0.65302 -0.00000 -0.00148 0.00028 -0.00120 -0.65422 D96 1.47266 -0.00001 -0.00145 0.00023 -0.00122 1.47144 D97 -1.11133 0.00001 -0.00055 0.00079 0.00024 -1.11110 D98 -3.06215 0.00001 -0.00047 0.00084 0.00037 -3.06178 D99 1.07856 0.00001 -0.00050 0.00085 0.00035 1.07892 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.017799 0.001800 NO RMS Displacement 0.003676 0.001200 NO Predicted change in Energy=-9.007643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.519101 -0.611092 0.728789 2 8 0 -0.086263 0.524797 1.808424 3 6 0 1.220269 0.568409 2.391877 4 6 0 1.162882 0.093133 3.840999 5 8 0 0.784685 -1.300168 3.893589 6 6 0 1.732392 -2.035285 4.702506 7 7 0 1.791267 -3.401652 4.259078 8 6 0 1.432739 -4.499521 5.016150 9 7 0 0.946134 -4.452839 6.281447 10 6 0 0.703923 -5.645712 6.774123 11 7 0 0.914622 -6.806808 6.077642 12 6 0 1.423880 -6.921672 4.734271 13 8 0 1.573911 -8.026555 4.247004 14 6 0 1.680083 -5.604462 4.207694 15 7 0 2.168218 -5.215208 2.974691 16 6 0 2.223302 -3.913248 3.034363 17 1 0 2.525217 -3.263819 2.224406 18 1 0 0.774776 -7.702888 6.531364 19 7 0 0.264561 -5.766045 8.073693 20 1 0 -0.030103 -4.882649 8.470794 21 1 0 -0.360159 -6.534292 8.283345 22 6 0 3.030040 -1.233593 4.574119 23 6 0 2.518073 0.204258 4.588332 24 8 0 2.346746 0.564820 5.953453 25 1 0 1.952602 1.450446 5.993142 26 1 0 3.204430 0.898815 4.082618 27 1 0 3.525823 -1.460482 3.624696 28 1 0 3.726959 -1.423019 5.393087 29 1 0 1.380239 -2.060815 5.736874 30 1 0 0.391820 0.671231 4.365790 31 1 0 1.937352 -0.023365 1.811765 32 1 0 1.541593 1.615670 2.369416 33 8 0 0.110478 -1.961989 1.314772 34 1 0 0.140056 -1.949947 2.299300 35 8 0 0.456502 -0.398326 -0.546469 36 1 0 -0.064559 -0.044984 -1.286203 37 8 0 -1.957862 -0.528192 0.422017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625794 0.000000 3 C 2.680017 1.431553 0.000000 4 C 3.607055 2.424471 1.526151 0.000000 5 O 3.491510 2.904645 2.436484 1.444675 0.000000 6 C 4.784137 4.270507 3.518593 2.365734 1.446683 7 N 5.058455 4.994780 4.424236 3.575357 2.358606 8 C 6.108274 6.151475 5.711030 4.748291 3.451952 9 N 6.909265 6.771310 6.357424 5.164167 3.958190 10 C 7.961736 7.959758 7.621417 6.461285 5.214188 11 N 8.309794 8.542858 8.250583 7.257644 5.925374 12 C 7.722854 8.141929 7.850451 7.076266 5.719844 13 O 8.470397 9.045910 8.799998 8.140216 6.781745 14 C 6.470930 6.815005 6.450811 5.732761 4.407646 15 N 5.784776 6.276187 5.889695 5.471716 4.252772 16 C 4.872440 5.151044 4.637252 4.222113 3.104202 17 H 4.306007 4.620225 4.051778 3.967172 3.109910 18 H 9.254056 9.525877 9.260030 8.256308 6.924794 19 N 9.007512 8.885458 8.562810 7.283724 6.139043 20 H 8.855730 8.580839 8.260188 6.900480 5.869315 21 H 9.601087 9.582816 9.362452 8.122614 6.926520 22 C 5.269770 4.522427 3.359265 2.404984 2.347163 23 C 4.978483 3.822721 2.577075 1.551579 2.398041 24 O 6.073958 4.806496 3.735478 2.467081 3.187673 25 H 6.170306 4.746121 3.779341 2.664147 3.652127 26 H 5.233801 4.017525 2.627674 2.208036 3.275122 27 H 5.046697 4.504147 3.309354 2.836194 2.758957 28 H 6.359554 5.584304 4.388228 3.358896 3.304627 29 H 5.548883 4.926331 4.257631 2.877686 2.081098 30 H 3.962563 2.605787 2.143183 1.097333 2.064881 31 H 2.748167 2.096547 1.095872 2.175125 2.700529 32 H 3.449143 2.038291 1.095678 2.151069 3.376111 33 O 1.601458 2.542933 2.965587 3.422412 2.746426 34 H 2.166453 2.533088 2.741814 2.756299 1.838346 35 O 1.619678 2.586943 3.186188 4.471061 4.542592 36 H 2.141794 3.146719 3.944022 5.273888 5.396939 37 O 1.473437 2.556129 3.896588 4.670602 4.491027 6 7 8 9 10 6 C 0.000000 7 N 1.437725 0.000000 8 C 2.502124 1.380948 0.000000 9 N 2.992628 2.430889 1.356444 0.000000 10 C 4.287719 3.541691 2.221575 1.313142 0.000000 11 N 5.032612 3.958632 2.592062 2.362986 1.370265 12 C 4.896220 3.570899 2.438514 2.952479 2.511456 13 O 6.010650 4.630024 3.612684 4.159869 3.579333 14 C 3.603693 2.206213 1.391286 2.483017 2.746116 15 N 3.645161 2.254047 2.284884 3.606845 4.094530 16 C 2.559382 1.395819 2.212733 3.530705 4.392694 17 H 2.877298 2.167388 3.242576 4.512965 5.448895 18 H 6.031871 4.969624 3.604212 3.264144 2.072661 19 N 5.238129 4.740514 3.509600 2.324047 1.377098 20 H 5.041217 4.821752 3.771109 2.435368 1.999938 21 H 6.119007 5.535051 4.246097 3.169613 2.049292 22 C 1.530714 2.516802 3.662383 4.197759 5.451388 23 C 2.376107 3.693135 4.846289 5.198672 6.503151 24 O 2.950059 4.348835 5.230821 5.219788 6.476347 25 H 3.723514 5.155178 6.052014 5.995404 7.247385 26 H 3.340673 4.530142 5.757812 6.210873 7.505169 27 H 2.169901 2.679416 3.943717 4.761022 5.949636 28 H 2.197742 2.991299 3.856214 4.207372 5.373745 29 H 1.092969 2.037319 2.543518 2.491342 3.792726 30 H 3.039036 4.307925 5.314429 5.498464 6.767662 31 H 3.527919 4.174147 5.527991 6.370307 7.599811 32 H 4.336956 5.367186 6.664279 7.244678 8.534097 33 O 3.756690 3.683289 4.678423 5.618765 6.612602 34 H 2.884132 2.945281 3.943683 4.771974 5.831010 35 O 5.644401 5.821928 6.979654 7.956083 9.010403 36 H 6.561629 6.742511 7.861581 8.815896 9.845181 37 O 5.849093 6.085703 6.955120 7.626859 8.580406 11 12 13 14 15 11 N 0.000000 12 C 1.441243 0.000000 13 O 2.296449 1.216842 0.000000 14 C 2.351228 1.441515 2.424737 0.000000 15 N 3.705806 2.561675 3.142555 1.382060 0.000000 16 C 4.398509 3.546743 4.337224 2.128850 1.304491 17 H 5.476697 4.570805 5.261135 3.182184 2.120919 18 H 1.014090 2.064261 2.441654 3.259204 4.558525 19 N 2.343073 3.719037 4.633341 4.120165 5.470572 20 H 3.212799 4.498143 5.504308 4.649707 5.928774 21 H 2.562121 3.991088 4.718000 4.651678 6.026150 22 C 6.147870 5.912668 6.954973 4.589243 4.376547 23 C 7.344668 7.210925 8.291818 5.881186 5.665408 24 O 7.510479 7.641050 8.793234 6.446096 6.504892 25 H 8.322667 8.482727 9.643959 7.282433 7.320415 26 H 8.282510 8.047051 9.074571 6.680711 6.299406 27 H 6.435722 5.955999 6.878267 4.573753 4.045191 28 H 6.112531 5.997783 7.039589 4.804095 4.760148 29 H 4.780938 4.963370 6.152014 3.871141 4.266235 30 H 7.689268 7.671578 8.778550 6.408506 6.304040 31 H 8.078291 7.509416 8.373382 6.079088 5.325498 32 H 9.224000 8.859605 9.823385 7.451762 6.886212 33 O 6.841334 6.165748 6.893373 4.909202 4.192023 34 H 6.202010 5.682899 6.540235 4.401038 3.902759 35 O 9.228075 8.448437 9.078319 7.155632 6.207326 36 H 10.045262 9.260152 9.849186 8.008401 7.061992 37 O 8.925149 8.420707 9.128494 7.303048 6.746021 16 17 18 19 20 16 C 0.000000 17 H 1.081175 0.000000 18 H 5.356176 6.428006 0.000000 19 N 5.715276 6.751730 2.527936 0.000000 20 H 5.964257 6.940291 3.516101 1.012375 0.000000 21 H 6.410614 7.465396 2.392307 1.012143 1.694697 22 C 3.194092 3.146079 7.125222 6.359089 6.153387 23 C 4.410846 4.197112 8.326909 7.271216 6.887913 24 O 5.346907 5.347534 8.435642 6.993622 6.454559 25 H 6.131628 6.062635 9.244483 7.697786 7.083641 26 H 5.021692 4.608883 9.267624 8.306134 7.946296 27 H 2.839210 2.492799 7.415161 6.997662 6.916684 28 H 3.745104 3.856587 7.031913 6.167311 5.962955 29 H 3.383168 3.885308 5.729815 4.520419 4.174462 30 H 5.113166 4.962008 8.658073 7.429890 6.919152 31 H 4.087505 3.319096 9.088524 8.659581 8.475034 32 H 5.610331 4.979754 10.234517 9.415907 9.051254 33 O 3.350884 2.890183 7.785373 7.757422 7.730374 34 H 2.955467 2.724126 7.170046 6.922552 6.834987 35 O 5.319644 4.490922 10.176131 10.156596 10.082509 36 H 6.234185 5.421459 10.975533 10.974813 10.890510 37 O 5.980392 5.552500 9.811610 9.535324 9.352025 21 22 23 24 25 21 H 0.000000 22 C 7.304055 0.000000 23 C 8.206425 1.526345 0.000000 24 O 7.946893 2.367223 1.422292 0.000000 25 H 8.622640 3.221578 1.961182 0.970185 0.000000 26 H 9.252215 2.195256 1.099655 2.084994 2.349781 27 H 7.908693 1.094844 2.171523 3.303813 4.069160 28 H 7.154246 1.091919 2.181070 2.484049 3.430045 29 H 5.433737 2.181316 2.782872 2.806243 3.566823 30 H 8.236035 3.260669 2.188273 2.520662 2.385685 31 H 9.463196 3.207681 2.845764 4.203231 4.433539 32 H 10.247590 3.898011 2.805207 3.820718 3.650702 33 O 8.347962 4.435961 4.604925 5.736116 6.076618 34 H 7.554816 3.746996 3.941476 4.954430 5.337834 35 O 10.783443 5.791476 5.565911 6.837373 6.958649 36 H 11.566104 6.732957 6.422015 7.654991 7.700268 37 O 10.021296 6.528148 6.158625 7.093738 7.088313 26 27 28 29 30 26 H 0.000000 27 H 2.424720 0.000000 28 H 2.716850 1.780187 0.000000 29 H 3.850149 3.070054 2.456027 0.000000 30 H 2.835975 3.862046 4.069935 3.212619 0.000000 31 H 2.759109 2.806290 4.241178 4.457360 3.064992 32 H 2.492784 3.869833 4.811657 4.988222 2.489870 33 O 5.041598 4.153534 5.477415 4.601853 4.040014 34 H 4.548193 3.668743 4.766030 3.656127 3.347289 35 O 5.537340 5.286542 6.857420 6.564874 5.027766 36 H 6.356201 6.245912 7.803045 7.448130 5.715442 37 O 6.487343 6.418499 7.604567 6.460616 4.744783 31 32 33 34 35 31 H 0.000000 32 H 1.775961 0.000000 33 O 2.709748 3.994998 0.000000 34 H 2.679493 3.831820 0.985046 0.000000 35 O 2.809765 3.706209 2.455401 3.256696 0.000000 36 H 3.688566 4.324470 3.235834 4.065290 0.971371 37 O 4.166406 4.542542 2.670360 3.153861 2.604609 36 37 36 H 0.000000 37 O 2.595401 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.541380 -1.544684 -0.605542 2 8 0 3.787219 0.059941 -0.694687 3 6 0 3.321863 0.963128 0.313798 4 6 0 2.114004 1.742815 -0.198354 5 8 0 1.004015 0.847173 -0.428219 6 6 0 -0.175307 1.344825 0.245898 7 7 0 -1.034900 0.246152 0.593849 8 6 0 -2.311901 0.050204 0.106112 9 7 0 -2.937211 0.849096 -0.794276 10 6 0 -4.154429 0.441909 -1.071621 11 7 0 -4.722159 -0.673860 -0.514514 12 6 0 -4.110194 -1.562322 0.441162 13 8 0 -4.744576 -2.511205 0.862926 14 6 0 -2.774669 -1.103594 0.730832 15 7 0 -1.815131 -1.625954 1.577305 16 6 0 -0.802286 -0.810100 1.476195 17 1 0 0.149176 -0.931959 1.975004 18 1 0 -5.689805 -0.903398 -0.712884 19 7 0 -4.940605 1.185739 -1.923117 20 1 0 -4.415456 1.890401 -2.425684 21 1 0 -5.603175 0.683877 -2.500671 22 6 0 0.382105 2.155722 1.418426 23 6 0 1.603204 2.823099 0.791326 24 8 0 1.134668 3.984985 0.117969 25 1 0 1.879094 4.392104 -0.352501 26 1 0 2.367919 3.083929 1.537261 27 1 0 0.679348 1.489881 2.235118 28 1 0 -0.329265 2.890846 1.800306 29 1 0 -0.743866 1.976647 -0.441214 30 1 0 2.379466 2.203137 -1.158444 31 1 0 3.083901 0.435487 1.244338 32 1 0 4.141677 1.661614 0.515120 33 8 0 2.031777 -1.676815 -0.087557 34 1 0 1.473599 -0.930041 -0.405492 35 8 0 4.320191 -2.034192 0.727571 36 1 0 5.096475 -2.555840 0.465217 37 8 0 3.967447 -2.214731 -1.846718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3722660 0.1354610 0.1133520 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2237.8977940706 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000536 -0.000038 0.000257 Ang= 0.07 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) = -1531.26060355 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 0.000090692 -0.000117257 0.000029973 2 8 -0.000113064 -0.000021029 0.000043128 3 6 0.000129502 0.000031469 0.000043799 4 6 -0.000003307 -0.000012352 -0.000030343 5 8 -0.000028870 -0.000004634 -0.000003245 6 6 0.000045066 0.000021846 -0.000023515 7 7 0.000019027 -0.000035882 0.000052118 8 6 -0.000036164 0.000032707 0.000020343 9 7 0.000049066 0.000027342 -0.000017965 10 6 -0.000036115 -0.000080887 0.000075115 11 7 -0.000027332 0.000017205 0.000077758 12 6 0.000037011 -0.000009844 -0.000142841 13 8 0.000000379 0.000013294 0.000028626 14 6 -0.000017846 -0.000023101 0.000028476 15 7 0.000042114 -0.000006313 -0.000001484 16 6 -0.000043631 0.000024792 -0.000026045 17 1 0.000006255 -0.000006149 0.000005145 18 1 -0.000019579 -0.000001834 -0.000016729 19 7 0.000035309 0.000078226 -0.000062231 20 1 -0.000033106 -0.000008898 0.000000792 21 1 0.000019074 -0.000021754 0.000014227 22 6 -0.000042444 -0.000026948 0.000005749 23 6 -0.000002140 0.000032030 0.000019014 24 8 0.000020768 0.000005047 -0.000021884 25 1 -0.000016578 -0.000007392 0.000000058 26 1 0.000013693 0.000001117 -0.000001349 27 1 0.000010275 0.000001946 -0.000000329 28 1 0.000000772 0.000001175 0.000003569 29 1 0.000007620 -0.000004927 0.000005766 30 1 0.000008190 0.000005807 0.000009086 31 1 -0.000007074 -0.000019203 0.000007433 32 1 -0.000023515 -0.000013067 -0.000025740 33 8 -0.000133021 0.000093400 -0.000031846 34 1 0.000012861 0.000018043 -0.000025064 35 8 0.000010091 0.000048145 -0.000043718 36 1 0.000017796 -0.000013899 0.000001592 37 8 0.000008224 -0.000018220 0.000002562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142841 RMS 0.000040171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162588 RMS 0.000022777 Search for a local minimum. Step number 32 out of a maximum of 215 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 22 23 24 25 26 27 28 29 30 31 32 DE= -1.21D-06 DEPred=-9.01D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 1.1201D+00 5.6433D-02 Trust test= 1.35D+00 RLast= 1.88D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 0 -1 -1 1 1 1 1 1 ITU= 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00297 0.00648 0.00687 0.00751 Eigenvalues --- 0.00834 0.01005 0.01256 0.01506 0.01605 Eigenvalues --- 0.01635 0.01789 0.01992 0.02010 0.02108 Eigenvalues --- 0.02200 0.02356 0.02456 0.03205 0.03350 Eigenvalues --- 0.03613 0.04194 0.04426 0.04538 0.04778 Eigenvalues --- 0.05081 0.05535 0.05632 0.05749 0.06124 Eigenvalues --- 0.06306 0.06737 0.06999 0.07683 0.08228 Eigenvalues --- 0.08592 0.09642 0.11543 0.12294 0.13567 Eigenvalues --- 0.13749 0.14071 0.15179 0.15491 0.15981 Eigenvalues --- 0.16017 0.16056 0.16130 0.16178 0.16964 Eigenvalues --- 0.17529 0.18518 0.20087 0.21346 0.21695 Eigenvalues --- 0.22446 0.23721 0.23879 0.24226 0.24998 Eigenvalues --- 0.25099 0.25259 0.25522 0.26249 0.27611 Eigenvalues --- 0.29025 0.29914 0.30698 0.31506 0.32070 Eigenvalues --- 0.34056 0.34105 0.34144 0.34318 0.34330 Eigenvalues --- 0.34363 0.34442 0.35238 0.35987 0.38260 Eigenvalues --- 0.39237 0.40136 0.41244 0.42063 0.43441 Eigenvalues --- 0.44251 0.45015 0.45304 0.46172 0.47126 Eigenvalues --- 0.47437 0.48602 0.49989 0.51486 0.51862 Eigenvalues --- 0.52141 0.52889 0.53470 0.53810 0.58537 Eigenvalues --- 0.59797 0.62192 0.79087 0.93062 1.27360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.83314825D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.16751 -0.85892 -1.09167 0.92305 -0.00080 RFO-DIIS coefs: -0.22103 0.05969 0.02217 0.00000 Iteration 1 RMS(Cart)= 0.00267498 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07230 0.00003 -0.00011 -0.00000 -0.00011 3.07219 R2 3.02632 -0.00016 -0.00039 0.00005 -0.00033 3.02599 R3 3.06075 0.00005 0.00029 -0.00005 0.00024 3.06099 R4 2.78439 -0.00001 0.00006 -0.00004 0.00002 2.78441 R5 2.70524 0.00011 0.00047 -0.00008 0.00039 2.70563 R6 2.88401 -0.00001 0.00001 -0.00011 -0.00010 2.88391 R7 2.07090 0.00000 -0.00007 0.00003 -0.00003 2.07086 R8 2.07053 -0.00002 -0.00007 0.00001 -0.00006 2.07047 R9 2.73004 0.00001 -0.00015 0.00007 -0.00007 2.72997 R10 2.93206 0.00001 -0.00026 0.00010 -0.00016 2.93190 R11 2.07366 0.00000 0.00006 -0.00003 0.00003 2.07369 R12 2.73383 0.00003 0.00011 0.00002 0.00013 2.73396 R13 2.71691 -0.00000 -0.00008 0.00007 -0.00000 2.71690 R14 2.89263 -0.00003 -0.00017 0.00006 -0.00012 2.89251 R15 2.06541 0.00000 -0.00001 0.00000 -0.00001 2.06540 R16 2.60961 -0.00001 -0.00001 0.00001 -0.00001 2.60961 R17 2.63772 0.00000 -0.00003 0.00003 -0.00000 2.63772 R18 2.56331 -0.00002 -0.00009 -0.00001 -0.00010 2.56321 R19 2.62915 0.00002 0.00001 0.00003 0.00003 2.62918 R20 2.48148 0.00003 0.00011 0.00001 0.00012 2.48159 R21 2.58943 0.00000 -0.00006 0.00006 -0.00000 2.58942 R22 2.60234 -0.00006 -0.00032 0.00003 -0.00028 2.60205 R23 2.72355 0.00009 0.00007 0.00014 0.00021 2.72377 R24 1.91635 -0.00000 -0.00001 0.00000 -0.00001 1.91635 R25 2.29950 -0.00002 0.00001 -0.00003 -0.00002 2.29948 R26 2.72407 -0.00002 -0.00013 0.00001 -0.00012 2.72395 R27 2.61172 0.00001 0.00007 -0.00000 0.00007 2.61178 R28 2.46513 -0.00000 -0.00006 0.00003 -0.00003 2.46510 R29 2.04312 -0.00001 0.00003 -0.00003 -0.00000 2.04312 R30 1.91311 0.00000 -0.00006 0.00002 -0.00004 1.91307 R31 1.91267 0.00001 -0.00003 -0.00000 -0.00003 1.91264 R32 2.88437 0.00000 0.00004 0.00001 0.00005 2.88442 R33 2.06896 0.00000 0.00000 -0.00001 -0.00000 2.06895 R34 2.06343 0.00000 -0.00001 0.00002 0.00001 2.06343 R35 2.68774 -0.00002 -0.00005 -0.00000 -0.00005 2.68769 R36 2.07805 0.00001 0.00005 -0.00001 0.00004 2.07808 R37 1.83338 -0.00000 -0.00001 0.00000 -0.00000 1.83338 R38 1.86147 -0.00002 0.00001 -0.00006 -0.00005 1.86141 R39 1.83563 -0.00002 -0.00004 0.00002 -0.00003 1.83560 A1 1.81492 0.00003 0.00018 -0.00020 -0.00002 1.81490 A2 1.84493 -0.00003 -0.00064 0.00021 -0.00043 1.84450 A3 1.93790 0.00000 0.00056 -0.00018 0.00038 1.93828 A4 1.73362 0.00005 0.00083 -0.00008 0.00075 1.73437 A5 2.10310 -0.00005 -0.00065 0.00009 -0.00055 2.10255 A6 2.00077 0.00001 -0.00030 0.00017 -0.00012 2.00065 A7 2.13521 0.00005 -0.00005 -0.00020 -0.00026 2.13495 A8 1.92111 0.00006 -0.00032 -0.00004 -0.00036 1.92074 A9 1.94443 -0.00001 -0.00024 0.00015 -0.00009 1.94434 A10 1.86337 -0.00005 -0.00012 -0.00002 -0.00014 1.86323 A11 1.93808 -0.00000 -0.00005 0.00002 -0.00003 1.93805 A12 1.90514 -0.00001 0.00053 -0.00004 0.00049 1.90563 A13 1.88956 0.00001 0.00022 -0.00007 0.00015 1.88971 A14 1.92278 0.00002 -0.00042 0.00018 -0.00024 1.92254 A15 1.98472 -0.00001 0.00058 -0.00036 0.00022 1.98494 A16 1.89279 0.00000 -0.00013 0.00004 -0.00009 1.89270 A17 1.85479 0.00000 -0.00012 0.00016 0.00005 1.85484 A18 1.88255 -0.00000 0.00018 -0.00008 0.00009 1.88264 A19 1.92373 -0.00001 -0.00011 0.00008 -0.00003 1.92370 A20 1.91658 -0.00001 0.00014 -0.00010 0.00004 1.91662 A21 1.91483 -0.00000 0.00001 -0.00002 -0.00001 1.91482 A22 1.81555 0.00001 0.00008 0.00006 0.00014 1.81568 A23 1.90707 0.00000 -0.00013 -0.00003 -0.00015 1.90692 A24 2.02323 0.00000 0.00007 -0.00001 0.00006 2.02330 A25 1.85759 -0.00000 -0.00003 0.00002 -0.00001 1.85758 A26 1.94416 -0.00000 -0.00001 -0.00003 -0.00004 1.94412 A27 2.18442 0.00002 0.00006 0.00004 0.00010 2.18452 A28 2.25444 -0.00003 -0.00001 -0.00007 -0.00009 2.25435 A29 1.84418 0.00001 -0.00001 0.00003 0.00002 1.84420 A30 2.18605 0.00000 -0.00002 0.00001 -0.00000 2.18605 A31 1.84073 -0.00001 0.00001 -0.00005 -0.00004 1.84069 A32 2.25641 0.00001 0.00000 0.00004 0.00004 2.25645 A33 1.96588 0.00001 -0.00002 0.00004 0.00001 1.96589 A34 2.15397 -0.00001 0.00001 -0.00007 -0.00006 2.15392 A35 2.08552 -0.00003 -0.00012 -0.00005 -0.00017 2.08535 A36 2.04281 0.00004 0.00010 0.00014 0.00024 2.04305 A37 2.20885 -0.00000 -0.00003 0.00004 0.00000 2.20885 A38 2.09454 0.00001 0.00013 0.00001 0.00014 2.09468 A39 1.97723 -0.00001 -0.00007 -0.00003 -0.00010 1.97713 A40 2.08194 -0.00001 -0.00003 -0.00005 -0.00008 2.08186 A41 1.90759 -0.00001 -0.00000 -0.00003 -0.00004 1.90755 A42 2.29362 0.00003 0.00003 0.00008 0.00011 2.29373 A43 2.07355 0.00001 0.00005 -0.00001 0.00004 2.07359 A44 1.93641 0.00000 -0.00003 0.00005 0.00002 1.93644 A45 2.27317 -0.00002 -0.00002 -0.00004 -0.00006 2.27311 A46 1.82886 -0.00000 -0.00002 -0.00002 -0.00004 1.82881 A47 1.97455 -0.00000 0.00005 -0.00001 0.00003 1.97459 A48 2.12185 0.00000 0.00002 0.00003 0.00005 2.12190 A49 2.18588 -0.00000 -0.00003 -0.00001 -0.00005 2.18583 A50 1.96793 0.00002 0.00051 -0.00012 0.00039 1.96832 A51 2.04736 0.00000 0.00033 -0.00001 0.00032 2.04768 A52 1.98387 -0.00001 -0.00011 0.00019 0.00008 1.98395 A53 1.78057 0.00000 -0.00013 0.00015 0.00003 1.78060 A54 1.92632 0.00001 0.00039 -0.00015 0.00024 1.92657 A55 1.96850 -0.00000 -0.00014 0.00007 -0.00007 1.96843 A56 1.93391 -0.00000 -0.00028 0.00013 -0.00015 1.93375 A57 1.95037 -0.00000 0.00017 -0.00014 0.00004 1.95040 A58 1.90227 -0.00000 -0.00002 -0.00005 -0.00007 1.90220 A59 1.79365 0.00000 0.00000 -0.00008 -0.00008 1.79357 A60 1.95546 -0.00000 -0.00006 0.00000 -0.00005 1.95540 A61 1.94861 0.00000 0.00016 -0.00001 0.00015 1.94876 A62 1.86309 -0.00001 0.00006 -0.00008 -0.00003 1.86306 A63 1.96206 0.00000 -0.00016 0.00015 -0.00001 1.96205 A64 1.93528 0.00000 -0.00001 0.00001 0.00000 1.93528 A65 1.89612 0.00000 0.00006 -0.00005 0.00001 1.89612 A66 1.94680 -0.00002 -0.00001 0.00023 0.00022 1.94702 A67 1.90104 0.00002 -0.00014 0.00008 -0.00006 1.90098 D1 0.72892 0.00006 0.00324 0.00065 0.00389 0.73281 D2 -1.08794 0.00000 0.00248 0.00074 0.00322 -1.08472 D3 3.01543 0.00001 0.00292 0.00050 0.00343 3.01885 D4 0.55095 -0.00001 -0.00330 -0.00059 -0.00389 0.54706 D5 2.45132 -0.00002 -0.00367 -0.00044 -0.00411 2.44721 D6 -1.63367 -0.00000 -0.00376 -0.00022 -0.00399 -1.63766 D7 -1.91418 0.00001 -0.00281 0.00009 -0.00272 -1.91690 D8 2.49284 -0.00003 -0.00313 0.00028 -0.00285 2.48999 D9 0.22603 -0.00000 -0.00275 0.00012 -0.00264 0.22339 D10 -1.85088 -0.00006 -0.00122 -0.00079 -0.00201 -1.85289 D11 0.30693 -0.00003 -0.00168 -0.00069 -0.00237 0.30456 D12 2.36661 -0.00005 -0.00161 -0.00071 -0.00232 2.36430 D13 1.13550 0.00002 0.00002 -0.00016 -0.00014 1.13536 D14 -3.06782 0.00003 -0.00004 -0.00007 -0.00011 -3.06792 D15 -0.92118 0.00001 0.00012 -0.00018 -0.00006 -0.92124 D16 -1.02600 -0.00000 0.00059 -0.00034 0.00025 -1.02575 D17 1.05386 0.00001 0.00053 -0.00024 0.00029 1.05416 D18 -3.08268 -0.00001 0.00069 -0.00036 0.00033 -3.08235 D19 -3.10789 -0.00000 0.00000 -0.00023 -0.00023 -3.10811 D20 -1.02802 0.00000 -0.00006 -0.00013 -0.00019 -1.02821 D21 1.11862 -0.00002 0.00010 -0.00025 -0.00015 1.11847 D22 2.23976 -0.00001 -0.00099 -0.00008 -0.00107 2.23869 D23 0.08234 -0.00000 -0.00138 0.00015 -0.00123 0.08111 D24 -1.98043 0.00001 -0.00128 0.00001 -0.00126 -1.98170 D25 -1.77723 -0.00002 0.00143 -0.00041 0.00102 -1.77621 D26 2.51217 -0.00001 0.00138 -0.00027 0.00112 2.51328 D27 0.32949 -0.00001 0.00132 -0.00028 0.00104 0.33053 D28 0.34099 -0.00000 0.00117 -0.00029 0.00088 0.34188 D29 -1.65279 0.00001 0.00113 -0.00015 0.00098 -1.65181 D30 2.44771 0.00000 0.00106 -0.00016 0.00090 2.44862 D31 2.37635 -0.00001 0.00126 -0.00026 0.00100 2.37736 D32 0.38257 0.00000 0.00122 -0.00012 0.00110 0.38367 D33 -1.80011 0.00000 0.00115 -0.00013 0.00103 -1.79909 D34 -2.64882 -0.00001 0.00085 0.00004 0.00089 -2.64793 D35 -0.47380 0.00000 0.00099 0.00005 0.00104 -0.47277 D36 1.60400 0.00000 0.00096 0.00003 0.00099 1.60500 D37 -2.03738 0.00001 0.00388 -0.00018 0.00370 -2.03368 D38 1.12508 0.00000 0.00197 -0.00030 0.00167 1.12675 D39 2.19663 0.00000 0.00373 -0.00024 0.00349 2.20012 D40 -0.92410 -0.00001 0.00181 -0.00035 0.00146 -0.92264 D41 0.02397 0.00001 0.00372 -0.00021 0.00351 0.02748 D42 -3.09676 0.00000 0.00180 -0.00033 0.00148 -3.09528 D43 0.67022 0.00000 -0.00028 -0.00016 -0.00043 0.66978 D44 -1.38582 -0.00000 -0.00005 -0.00032 -0.00038 -1.38620 D45 2.76500 -0.00000 -0.00022 -0.00019 -0.00041 2.76459 D46 2.77381 0.00000 -0.00017 -0.00015 -0.00032 2.77349 D47 0.71777 0.00000 0.00005 -0.00031 -0.00026 0.71751 D48 -1.41459 0.00000 -0.00011 -0.00019 -0.00030 -1.41489 D49 -1.38209 -0.00000 -0.00017 -0.00014 -0.00031 -1.38240 D50 2.84506 -0.00000 0.00005 -0.00031 -0.00025 2.84480 D51 0.71270 -0.00000 -0.00011 -0.00018 -0.00029 0.71240 D52 0.02445 -0.00000 -0.00170 -0.00005 -0.00175 0.02270 D53 -3.11660 -0.00000 -0.00139 -0.00003 -0.00142 -3.11803 D54 -3.13394 0.00000 -0.00016 0.00004 -0.00012 -3.13405 D55 0.00819 0.00001 0.00015 0.00006 0.00021 0.00840 D56 3.11885 -0.00001 0.00124 0.00012 0.00136 3.12021 D57 -0.06605 0.00001 0.00207 0.00012 0.00219 -0.06386 D58 -0.00502 -0.00001 -0.00039 0.00002 -0.00037 -0.00539 D59 3.09326 0.00000 0.00044 0.00003 0.00047 3.09372 D60 -3.12643 -0.00000 -0.00001 -0.00001 -0.00001 -3.12644 D61 0.01450 -0.00001 -0.00040 -0.00002 -0.00042 0.01408 D62 3.12234 0.00000 -0.00005 0.00007 0.00003 3.12237 D63 -0.00905 0.00000 0.00011 -0.00011 -0.00001 -0.00906 D64 -0.01868 0.00001 0.00029 0.00008 0.00037 -0.01831 D65 3.13311 0.00001 0.00044 -0.00010 0.00034 3.13345 D66 -0.00628 0.00000 -0.00000 0.00002 0.00002 -0.00626 D67 3.08889 0.00000 -0.00021 0.00040 0.00020 3.08908 D68 0.00370 0.00000 0.00052 -0.00008 0.00044 0.00414 D69 3.06297 0.00001 0.00107 0.00011 0.00118 3.06415 D70 -3.09252 0.00000 0.00073 -0.00046 0.00027 -3.09225 D71 -0.03326 0.00001 0.00127 -0.00026 0.00101 -0.03224 D72 0.22624 0.00003 0.00139 0.00041 0.00180 0.22804 D73 2.58145 0.00003 0.00215 0.00057 0.00272 2.58418 D74 -2.95887 0.00002 0.00120 0.00077 0.00197 -2.95690 D75 -0.60365 0.00003 0.00196 0.00093 0.00289 -0.60076 D76 3.12684 -0.00001 -0.00070 0.00030 -0.00040 3.12644 D77 -0.00642 -0.00000 -0.00058 0.00013 -0.00045 -0.00687 D78 0.06285 -0.00001 -0.00122 0.00012 -0.00111 0.06174 D79 -3.07041 -0.00001 -0.00111 -0.00006 -0.00116 -3.07157 D80 0.01233 -0.00000 0.00020 -0.00012 0.00008 0.01241 D81 3.14144 -0.00000 0.00001 0.00010 0.00012 3.14156 D82 -3.11957 0.00000 0.00033 -0.00032 0.00001 -3.11956 D83 0.00954 0.00000 0.00015 -0.00010 0.00005 0.00960 D84 0.00599 -0.00001 -0.00033 0.00012 -0.00021 0.00578 D85 -3.12389 -0.00001 -0.00016 -0.00009 -0.00025 -3.12414 D86 -0.00052 0.00002 0.00044 -0.00009 0.00036 -0.00016 D87 -3.09693 -0.00000 -0.00042 -0.00010 -0.00052 -3.09744 D88 -0.60684 -0.00000 -0.00059 0.00031 -0.00028 -0.60712 D89 1.45323 -0.00001 -0.00063 0.00024 -0.00039 1.45285 D90 -2.70430 -0.00001 -0.00070 0.00028 -0.00041 -2.70471 D91 1.44376 0.00001 -0.00032 0.00027 -0.00005 1.44370 D92 -2.77935 0.00000 -0.00037 0.00020 -0.00016 -2.77951 D93 -0.65370 0.00000 -0.00044 0.00025 -0.00019 -0.65388 D94 -2.71429 0.00000 -0.00042 0.00020 -0.00022 -2.71452 D95 -0.65422 -0.00000 -0.00047 0.00013 -0.00033 -0.65455 D96 1.47144 -0.00000 -0.00054 0.00018 -0.00036 1.47108 D97 -1.11110 0.00001 0.00132 0.00034 0.00166 -1.10944 D98 -3.06178 0.00001 0.00132 0.00048 0.00180 -3.05998 D99 1.07892 0.00001 0.00148 0.00034 0.00182 1.08074 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009790 0.001800 NO RMS Displacement 0.002676 0.001200 NO Predicted change in Energy=-2.688745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.520704 -0.613846 0.730726 2 8 0 -0.088347 0.522032 1.810476 3 6 0 1.219115 0.567066 2.392238 4 6 0 1.163368 0.093357 3.841882 5 8 0 0.785674 -1.299981 3.896020 6 6 0 1.735208 -2.034461 4.703491 7 7 0 1.794393 -3.400764 4.259913 8 6 0 1.433947 -4.498709 5.015958 9 7 0 0.946676 -4.452310 6.280952 10 6 0 0.702542 -5.645267 6.772636 11 7 0 0.912118 -6.806098 6.075376 12 6 0 1.422550 -6.920630 4.732303 13 8 0 1.571699 -8.025375 4.244482 14 6 0 1.680715 -5.603389 4.206939 15 7 0 2.170353 -5.213867 2.974578 16 6 0 2.226619 -3.912015 3.035122 17 1 0 2.530326 -3.262431 2.225964 18 1 0 0.769848 -7.702405 6.527885 19 7 0 0.262079 -5.765687 8.071665 20 1 0 -0.033350 -4.882580 8.468786 21 1 0 -0.361906 -6.534523 8.281260 22 6 0 3.032052 -1.231858 4.573446 23 6 0 2.519054 0.205651 4.587962 24 8 0 2.348566 0.566143 5.953179 25 1 0 1.952309 1.450813 5.993141 26 1 0 3.204539 0.900675 4.081665 27 1 0 3.527069 -1.458351 3.623531 28 1 0 3.730020 -1.420666 5.391668 29 1 0 1.384479 -2.060289 5.738330 30 1 0 0.392566 0.671775 4.366737 31 1 0 1.935606 -0.025276 1.812008 32 1 0 1.539803 1.614443 2.367793 33 8 0 0.106588 -1.964958 1.318184 34 1 0 0.138047 -1.951247 2.302603 35 8 0 0.456708 -0.401397 -0.543364 36 1 0 -0.063789 -0.050164 -1.284482 37 8 0 -1.959010 -0.530462 0.421901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625734 0.000000 3 C 2.679953 1.431759 0.000000 4 C 3.607703 2.424285 1.526097 0.000000 5 O 3.492347 2.903986 2.436205 1.444636 0.000000 6 C 4.784365 4.269724 3.517980 2.365794 1.446750 7 N 5.057841 4.993273 4.422989 3.575167 2.358649 8 C 6.105410 6.148197 5.708952 4.747498 3.450562 9 N 6.905940 6.767606 6.355348 5.163245 3.956134 10 C 7.957148 7.955131 7.618912 6.460146 5.211847 11 N 8.304351 8.537669 8.247624 7.256315 5.923083 12 C 7.717796 8.137143 7.847476 7.075029 5.718101 13 O 8.464951 9.040924 8.796884 8.138958 6.780133 14 C 6.467291 6.811270 6.448313 5.731826 4.406484 15 N 5.782461 6.273547 5.887543 5.471093 4.252634 16 C 4.871955 5.149718 4.635788 4.221891 3.104866 17 H 4.308077 4.620848 4.051169 3.967502 3.111930 18 H 9.247716 9.520074 9.256866 8.254900 6.922283 19 N 9.002422 8.880355 8.560115 7.282292 6.136180 20 H 8.850829 8.575893 8.257829 6.899299 5.866516 21 H 9.596364 9.578144 9.360169 8.121781 6.924428 22 C 5.269774 4.521838 3.358650 2.404862 2.347288 23 C 4.978953 3.822704 2.577142 1.551493 2.397982 24 O 6.074463 4.806504 3.735767 2.466941 3.186998 25 H 6.170221 4.745693 3.779561 2.663275 3.650455 26 H 5.234501 4.018055 2.628186 2.208085 3.275402 27 H 5.046383 4.503367 3.308330 2.835940 2.759452 28 H 6.359559 5.583810 4.387744 3.358840 3.304648 29 H 5.549596 4.926016 4.257543 2.878124 2.081044 30 H 3.963264 2.605412 2.143080 1.097350 2.064928 31 H 2.747553 2.096648 1.095854 2.175043 2.700059 32 H 3.448326 2.038341 1.095644 2.151358 3.376100 33 O 1.601283 2.542729 2.966894 3.423813 2.747470 34 H 2.166424 2.531907 2.742015 2.757003 1.839170 35 O 1.619807 2.586575 3.183857 4.469287 4.541344 36 H 2.141862 3.147504 3.942726 5.273151 5.396409 37 O 1.473448 2.556417 3.897086 4.672757 4.493879 6 7 8 9 10 6 C 0.000000 7 N 1.437723 0.000000 8 C 2.502181 1.380945 0.000000 9 N 2.992683 2.430837 1.356390 0.000000 10 C 4.287853 3.541710 2.221591 1.313203 0.000000 11 N 5.032700 3.958613 2.592049 2.363002 1.370263 12 C 4.896247 3.570837 2.438502 2.952520 2.511557 13 O 6.010697 4.629996 3.612690 4.159888 3.579373 14 C 3.603718 2.206193 1.391303 2.483007 2.746156 15 N 3.645150 2.254058 2.284946 3.606863 4.094609 16 C 2.559326 1.395819 2.212747 3.530663 4.392720 17 H 2.877198 2.167414 3.242607 4.512947 5.448939 18 H 6.032074 4.969658 3.604250 3.264255 2.072739 19 N 5.238010 4.740285 3.509395 2.323852 1.376948 20 H 5.041529 4.821932 3.771251 2.435611 2.000038 21 H 6.119548 5.535459 4.246389 3.170052 2.049335 22 C 1.530650 2.516795 3.663615 4.199486 5.453553 23 C 2.376103 3.693099 4.846818 5.199537 6.504288 24 O 2.949758 4.348633 5.231409 5.220881 6.477849 25 H 3.722562 5.154300 6.051479 5.995080 7.247336 26 H 3.340753 4.530194 5.758580 6.212025 7.506709 27 H 2.170019 2.679573 3.945097 4.762782 5.951897 28 H 2.197636 2.991372 3.858427 4.210545 5.377727 29 H 1.092964 2.037307 2.543651 2.491560 3.793006 30 H 3.039705 4.308376 5.314119 5.497954 6.766791 31 H 3.526707 4.172062 5.525265 6.367736 7.596879 32 H 4.336839 5.366305 6.662928 7.243624 8.532704 33 O 3.757331 3.682933 4.674966 5.614422 6.606881 34 H 2.884807 2.945445 3.940966 4.768276 5.826288 35 O 5.641893 5.818684 6.974885 7.951179 9.004580 36 H 6.559699 6.739412 7.856736 8.811113 9.839186 37 O 5.851605 6.087447 6.954459 7.625771 8.577699 11 12 13 14 15 11 N 0.000000 12 C 1.441355 0.000000 13 O 2.296489 1.216831 0.000000 14 C 2.351235 1.441450 2.424729 0.000000 15 N 3.705848 2.561610 3.142550 1.382096 0.000000 16 C 4.398497 3.546649 4.337189 2.128830 1.304473 17 H 5.476692 4.570703 5.261086 3.182168 2.120874 18 H 1.014086 2.064293 2.441559 3.259192 4.558534 19 N 2.343113 3.719130 4.633426 4.120070 5.470495 20 H 3.212824 4.498288 5.504370 4.649830 5.928944 21 H 2.561799 3.991047 4.717738 4.651817 6.026388 22 C 6.149966 5.914209 6.956489 4.590287 4.376677 23 C 7.345698 7.211590 8.292482 5.881577 5.665313 24 O 7.511874 7.641977 8.794166 6.446589 6.504794 25 H 8.322580 8.482418 9.643693 7.281899 7.319647 26 H 8.283987 8.048082 9.075630 6.681361 6.299429 27 H 6.438005 5.957756 6.880033 4.575011 4.045456 28 H 6.116446 6.000732 7.042483 4.806080 4.760594 29 H 4.781154 4.963512 6.152145 3.871237 4.266261 30 H 7.688171 7.670666 8.777570 6.408007 6.303921 31 H 8.074861 7.505815 8.369644 6.075855 5.322419 32 H 9.222021 8.857320 9.820849 7.449793 6.884155 33 O 6.834939 6.160085 6.887556 4.905198 4.190248 34 H 6.196982 5.678746 6.536152 4.398234 3.902116 35 O 9.221460 8.441914 9.071479 7.150126 6.202610 36 H 10.038055 9.252794 9.841151 8.002332 7.056543 37 O 8.921254 8.417171 9.124240 7.301281 6.745523 16 17 18 19 20 16 C 0.000000 17 H 1.081173 0.000000 18 H 5.356177 6.428000 0.000000 19 N 5.715093 6.751552 2.528233 0.000000 20 H 5.964408 6.940471 3.516196 1.012354 0.000000 21 H 6.410926 7.465802 2.391472 1.012125 1.694706 22 C 3.193494 3.144142 7.127790 6.361281 6.156146 23 C 4.410442 4.196040 8.328288 7.272345 6.889532 24 O 5.346384 5.346321 8.437507 6.995247 6.456809 25 H 6.130664 6.061386 9.244758 7.697727 7.084033 26 H 5.021311 4.607563 9.269558 8.307741 7.948383 27 H 2.838637 2.490260 7.417934 6.999942 6.919423 28 H 3.744374 3.853965 7.036608 6.171564 5.967952 29 H 3.383109 3.885207 5.730152 4.520421 4.175039 30 H 5.113519 4.962953 8.656777 7.428623 6.918025 31 H 4.085026 3.317261 9.084976 8.656576 8.472478 32 H 5.608812 4.978468 10.232441 9.414513 9.050316 33 O 3.351632 2.895169 7.778123 7.751079 7.724196 34 H 2.956912 2.729117 7.164356 6.917183 6.829634 35 O 5.316257 4.489386 10.168842 10.150479 10.076706 36 H 6.230477 5.419531 10.967444 10.968632 10.884824 37 O 5.981916 5.556297 9.806451 9.532036 9.348875 21 22 23 24 25 21 H 0.000000 22 C 7.306511 0.000000 23 C 8.207943 1.526371 0.000000 24 O 7.948967 2.367197 1.422265 0.000000 25 H 8.623031 3.221506 1.961162 0.970184 0.000000 26 H 9.254096 2.195289 1.099675 2.084986 2.350420 27 H 7.911137 1.094842 2.171434 3.303741 4.069172 28 H 7.158570 1.091922 2.181121 2.484174 3.430367 29 H 5.434622 2.181227 2.783001 2.806024 3.565837 30 H 8.235499 3.260895 2.188187 2.520693 2.384301 31 H 9.460448 3.206801 2.845990 4.203523 4.434072 32 H 10.246523 3.897838 2.805847 3.822044 3.652408 33 O 8.341753 4.437624 4.606841 5.737257 6.076957 34 H 7.549881 3.748269 3.942622 4.954832 5.337193 35 O 10.777725 5.788248 5.563478 6.835228 6.956537 36 H 11.560242 6.730227 6.420445 7.653955 7.699441 37 O 10.018434 6.529777 6.160437 7.095971 7.089611 26 27 28 29 30 26 H 0.000000 27 H 2.424648 0.000000 28 H 2.716774 1.780145 0.000000 29 H 3.850256 3.070081 2.455780 0.000000 30 H 2.835640 3.861982 4.070306 3.213928 0.000000 31 H 2.760239 2.805009 4.240401 4.456571 3.064881 32 H 2.493625 3.868872 4.811731 4.988817 2.490091 33 O 5.044401 4.155835 5.478940 4.602150 4.040770 34 H 4.549934 3.670595 4.767191 3.656461 3.347488 35 O 5.535057 5.282735 6.854056 6.562954 5.026421 36 H 6.354651 6.242262 7.800143 7.447011 5.715395 37 O 6.488780 6.419383 7.606320 6.464032 4.747317 31 32 33 34 35 31 H 0.000000 32 H 1.776017 0.000000 33 O 2.711372 3.995985 0.000000 34 H 2.679789 3.831881 0.985017 0.000000 35 O 2.806490 3.702910 2.456149 3.256242 0.000000 36 H 3.685980 4.322214 3.235635 4.064730 0.971358 37 O 4.166011 4.541894 2.669794 3.154888 2.604628 36 37 36 H 0.000000 37 O 2.595052 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.538078 -1.547176 -0.605475 2 8 0 3.784430 0.057193 -0.696705 3 6 0 3.321309 0.961431 0.312159 4 6 0 2.114496 1.742847 -0.199665 5 8 0 1.003250 0.848635 -0.428767 6 6 0 -0.174840 1.347269 0.246922 7 7 0 -1.034712 0.249257 0.596261 8 6 0 -2.310978 0.051772 0.107227 9 7 0 -2.935944 0.849347 -0.794486 10 6 0 -4.152534 0.440834 -1.072930 11 7 0 -4.719855 -0.674997 -0.515536 12 6 0 -4.108288 -1.561882 0.442026 13 8 0 -4.742462 -2.510767 0.864064 14 6 0 -2.773551 -1.101709 0.732712 15 7 0 -1.814575 -1.622386 1.580916 16 6 0 -0.802196 -0.805975 1.479852 17 1 0 0.148636 -0.926348 1.980213 18 1 0 -5.686746 -0.906278 -0.715541 19 7 0 -4.938038 1.183238 -1.926045 20 1 0 -4.412777 1.886809 -2.429979 21 1 0 -5.601274 0.680880 -2.502371 22 6 0 0.384556 2.158186 1.418409 23 6 0 1.605589 2.824209 0.789680 24 8 0 1.137254 3.985887 0.115882 25 1 0 1.881178 4.391218 -0.356918 26 1 0 2.371168 3.085079 1.534744 27 1 0 0.682233 1.492670 2.235205 28 1 0 -0.325804 2.894087 1.800682 29 1 0 -0.743845 1.979248 -0.439667 30 1 0 2.380354 2.202440 -1.160014 31 1 0 3.082804 0.434185 1.242762 32 1 0 4.142650 1.658232 0.512918 33 8 0 2.027673 -1.678109 -0.090072 34 1 0 1.470931 -0.929947 -0.407171 35 8 0 4.315495 -2.034297 0.729483 36 1 0 5.090637 -2.558511 0.468925 37 8 0 3.965510 -2.219696 -1.844857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3719087 0.1355765 0.1134312 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2238.0408227803 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000439 -0.000028 0.000173 Ang= 0.05 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) = -1531.26060454 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 0.000013616 -0.000030127 -0.000038587 2 8 -0.000041855 -0.000005090 0.000071678 3 6 0.000025611 0.000020447 -0.000006369 4 6 -0.000029081 0.000012521 -0.000030869 5 8 -0.000015519 -0.000004453 -0.000013045 6 6 0.000013041 -0.000010200 -0.000011577 7 7 0.000004070 0.000005327 0.000028780 8 6 -0.000012054 0.000011187 0.000009897 9 7 0.000028630 0.000005786 -0.000001719 10 6 -0.000029377 -0.000034491 -0.000012621 11 7 -0.000016303 0.000021243 0.000056512 12 6 0.000029293 -0.000014262 -0.000081948 13 8 -0.000008088 0.000006926 0.000018737 14 6 -0.000000659 -0.000010523 0.000010935 15 7 0.000017094 0.000000885 0.000009574 16 6 -0.000007746 0.000011248 -0.000020616 17 1 -0.000009999 -0.000005529 0.000003155 18 1 -0.000003155 -0.000003737 -0.000008884 19 7 -0.000005839 0.000033802 0.000012564 20 1 -0.000007874 0.000008505 -0.000001008 21 1 0.000016022 -0.000022693 0.000004351 22 6 -0.000012784 -0.000004682 -0.000001828 23 6 0.000019510 0.000011501 0.000013617 24 8 0.000015327 0.000003849 -0.000005607 25 1 -0.000008384 -0.000001941 0.000001325 26 1 -0.000000969 -0.000003379 -0.000004314 27 1 0.000006552 -0.000007593 -0.000000292 28 1 -0.000000245 0.000004394 0.000002875 29 1 0.000003317 -0.000005948 0.000003305 30 1 0.000003686 -0.000006962 0.000006524 31 1 0.000004187 -0.000009025 -0.000000459 32 1 0.000001033 -0.000005331 -0.000005118 33 8 -0.000031099 0.000017108 -0.000000145 34 1 0.000010483 0.000014043 -0.000010973 35 8 -0.000010109 -0.000007584 0.000000071 36 1 0.000010708 -0.000000301 -0.000000930 37 8 0.000028961 0.000005078 0.000003010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081948 RMS 0.000018540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054246 RMS 0.000009759 Search for a local minimum. Step number 33 out of a maximum of 215 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 22 23 24 25 26 27 28 29 30 31 32 33 DE= -9.91D-07 DEPred=-2.69D-07 R= 3.69D+00 Trust test= 3.69D+00 RLast= 1.55D-02 DXMaxT set to 6.66D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 1 1 1 0 -1 -1 1 1 1 1 ITU= 1 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00318 0.00633 0.00674 0.00738 Eigenvalues --- 0.00757 0.00877 0.01174 0.01491 0.01562 Eigenvalues --- 0.01627 0.01711 0.01906 0.02010 0.02129 Eigenvalues --- 0.02189 0.02370 0.02456 0.03185 0.03325 Eigenvalues --- 0.03613 0.04205 0.04450 0.04524 0.04770 Eigenvalues --- 0.05090 0.05532 0.05629 0.05774 0.06099 Eigenvalues --- 0.06311 0.06742 0.07009 0.07694 0.08230 Eigenvalues --- 0.08593 0.09596 0.11582 0.12211 0.13536 Eigenvalues --- 0.13736 0.14059 0.15019 0.15741 0.15875 Eigenvalues --- 0.16013 0.16029 0.16118 0.16195 0.16956 Eigenvalues --- 0.17524 0.18991 0.20125 0.21326 0.22059 Eigenvalues --- 0.22354 0.23706 0.23905 0.23963 0.25007 Eigenvalues --- 0.25099 0.25202 0.25572 0.25936 0.27560 Eigenvalues --- 0.29011 0.29896 0.30687 0.31042 0.31957 Eigenvalues --- 0.34081 0.34112 0.34146 0.34317 0.34327 Eigenvalues --- 0.34362 0.34455 0.35267 0.35997 0.38271 Eigenvalues --- 0.39175 0.39869 0.40869 0.41718 0.42818 Eigenvalues --- 0.44040 0.45015 0.45300 0.46164 0.46975 Eigenvalues --- 0.47238 0.48606 0.49996 0.50670 0.51645 Eigenvalues --- 0.51901 0.52894 0.53065 0.54176 0.54829 Eigenvalues --- 0.59747 0.62217 0.79243 0.92932 1.26659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.37625447D-07. 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: 1.27301 0.23119 -0.45530 -0.53521 0.76321 RFO-DIIS coefs: -0.27690 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089315 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07219 0.00002 -0.00005 0.00006 0.00000 3.07219 R2 3.02599 -0.00004 -0.00033 0.00014 -0.00018 3.02580 R3 3.06099 -0.00000 0.00020 -0.00010 0.00010 3.06109 R4 2.78441 -0.00003 0.00003 -0.00005 -0.00001 2.78440 R5 2.70563 0.00001 0.00033 -0.00015 0.00018 2.70582 R6 2.88391 -0.00001 -0.00002 -0.00008 -0.00010 2.88381 R7 2.07086 0.00001 -0.00005 0.00005 0.00000 2.07087 R8 2.07047 -0.00000 -0.00006 0.00002 -0.00003 2.07043 R9 2.72997 0.00002 -0.00004 0.00004 -0.00000 2.72996 R10 2.93190 0.00002 -0.00009 0.00007 -0.00002 2.93188 R11 2.07369 -0.00000 0.00002 -0.00002 0.00001 2.07370 R12 2.73396 0.00003 0.00012 -0.00001 0.00011 2.73407 R13 2.71690 -0.00002 -0.00001 -0.00003 -0.00003 2.71687 R14 2.89251 -0.00000 -0.00014 0.00008 -0.00007 2.89244 R15 2.06540 0.00000 -0.00000 -0.00000 -0.00000 2.06540 R16 2.60961 0.00000 -0.00002 0.00002 -0.00001 2.60960 R17 2.63772 0.00000 -0.00000 0.00001 0.00001 2.63773 R18 2.56321 -0.00001 -0.00008 0.00001 -0.00007 2.56314 R19 2.62918 0.00001 0.00003 0.00001 0.00004 2.62922 R20 2.48159 0.00001 0.00011 -0.00003 0.00008 2.48167 R21 2.58942 -0.00001 -0.00005 0.00001 -0.00004 2.58938 R22 2.60205 0.00001 -0.00015 0.00002 -0.00013 2.60193 R23 2.72377 0.00005 0.00026 -0.00003 0.00023 2.72399 R24 1.91635 -0.00000 -0.00001 0.00001 -0.00000 1.91634 R25 2.29948 -0.00001 -0.00003 -0.00000 -0.00003 2.29945 R26 2.72395 -0.00001 -0.00014 0.00006 -0.00008 2.72387 R27 2.61178 0.00000 0.00006 -0.00003 0.00003 2.61181 R28 2.46510 0.00000 -0.00003 0.00002 -0.00001 2.46508 R29 2.04312 -0.00001 0.00002 -0.00004 -0.00002 2.04310 R30 1.91307 0.00001 -0.00001 -0.00000 -0.00001 1.91306 R31 1.91264 0.00001 -0.00000 -0.00001 -0.00001 1.91263 R32 2.88442 -0.00000 0.00007 -0.00005 0.00002 2.88444 R33 2.06895 0.00000 -0.00000 0.00001 0.00001 2.06896 R34 2.06343 0.00000 0.00001 -0.00001 0.00001 2.06344 R35 2.68769 -0.00000 -0.00008 0.00006 -0.00002 2.68767 R36 2.07808 -0.00000 0.00003 -0.00002 0.00001 2.07810 R37 1.83338 0.00000 -0.00000 0.00000 0.00000 1.83339 R38 1.86141 -0.00001 -0.00000 -0.00001 -0.00001 1.86141 R39 1.83560 -0.00001 -0.00004 0.00003 -0.00001 1.83559 A1 1.81490 -0.00001 -0.00008 -0.00000 -0.00008 1.81482 A2 1.84450 0.00002 -0.00033 0.00016 -0.00018 1.84432 A3 1.93828 -0.00001 0.00028 -0.00009 0.00018 1.93846 A4 1.73437 -0.00000 0.00057 -0.00016 0.00041 1.73478 A5 2.10255 0.00000 -0.00040 0.00016 -0.00024 2.10231 A6 2.00065 0.00000 -0.00004 -0.00005 -0.00009 2.00056 A7 2.13495 -0.00003 -0.00023 -0.00005 -0.00028 2.13467 A8 1.92074 0.00001 -0.00006 -0.00011 -0.00017 1.92058 A9 1.94434 -0.00000 -0.00029 0.00027 -0.00002 1.94432 A10 1.86323 -0.00001 -0.00023 0.00022 -0.00001 1.86322 A11 1.93805 -0.00000 -0.00005 0.00003 -0.00002 1.93803 A12 1.90563 -0.00001 0.00047 -0.00029 0.00018 1.90582 A13 1.88971 0.00000 0.00017 -0.00012 0.00005 1.88976 A14 1.92254 0.00002 -0.00015 0.00010 -0.00005 1.92249 A15 1.98494 -0.00002 0.00024 -0.00025 -0.00001 1.98492 A16 1.89270 0.00001 -0.00006 0.00008 0.00002 1.89272 A17 1.85484 0.00000 -0.00005 0.00009 0.00004 1.85487 A18 1.88264 -0.00001 0.00011 -0.00011 -0.00001 1.88264 A19 1.92370 0.00000 -0.00009 0.00011 0.00001 1.92371 A20 1.91662 -0.00001 0.00007 -0.00009 -0.00001 1.91661 A21 1.91482 0.00001 -0.00000 0.00006 0.00005 1.91487 A22 1.81568 0.00000 0.00008 -0.00002 0.00006 1.81574 A23 1.90692 0.00000 0.00000 -0.00006 -0.00006 1.90686 A24 2.02330 -0.00001 0.00004 -0.00004 0.00000 2.02330 A25 1.85758 -0.00001 -0.00004 -0.00001 -0.00005 1.85753 A26 1.94412 0.00000 -0.00008 0.00008 -0.00000 1.94412 A27 2.18452 0.00000 0.00006 -0.00001 0.00004 2.18456 A28 2.25435 -0.00001 -0.00010 0.00004 -0.00006 2.25429 A29 1.84420 0.00000 0.00005 -0.00003 0.00002 1.84423 A30 2.18605 0.00000 0.00001 -0.00001 -0.00001 2.18604 A31 1.84069 -0.00000 -0.00002 -0.00000 -0.00003 1.84066 A32 2.25645 0.00000 0.00002 0.00002 0.00003 2.25648 A33 1.96589 0.00001 0.00001 0.00001 0.00002 1.96591 A34 2.15392 -0.00001 -0.00004 -0.00000 -0.00004 2.15387 A35 2.08535 -0.00001 -0.00016 0.00003 -0.00013 2.08522 A36 2.04305 0.00002 0.00020 -0.00004 0.00016 2.04321 A37 2.20885 0.00000 0.00000 0.00001 0.00001 2.20886 A38 2.09468 0.00001 0.00012 0.00000 0.00012 2.09480 A39 1.97713 -0.00001 -0.00009 -0.00001 -0.00010 1.97703 A40 2.08186 -0.00001 -0.00006 -0.00003 -0.00009 2.08177 A41 1.90755 -0.00001 -0.00006 0.00001 -0.00004 1.90751 A42 2.29373 0.00002 0.00011 0.00002 0.00014 2.29387 A43 2.07359 0.00000 0.00007 -0.00004 0.00003 2.07362 A44 1.93644 -0.00000 -0.00002 0.00003 0.00001 1.93645 A45 2.27311 -0.00000 -0.00005 0.00001 -0.00004 2.27307 A46 1.82881 0.00000 0.00002 -0.00003 -0.00001 1.82880 A47 1.97459 -0.00000 -0.00003 0.00003 0.00000 1.97459 A48 2.12190 0.00000 0.00004 -0.00002 0.00002 2.12192 A49 2.18583 0.00000 0.00001 -0.00002 -0.00001 2.18582 A50 1.96832 0.00000 0.00032 -0.00011 0.00021 1.96853 A51 2.04768 -0.00000 0.00016 0.00002 0.00018 2.04785 A52 1.98395 0.00001 -0.00015 0.00029 0.00013 1.98408 A53 1.78060 0.00000 -0.00001 0.00005 0.00004 1.78064 A54 1.92657 -0.00000 0.00019 -0.00008 0.00011 1.92667 A55 1.96843 0.00000 -0.00012 0.00006 -0.00006 1.96837 A56 1.93375 0.00001 -0.00007 0.00009 0.00002 1.93377 A57 1.95040 -0.00001 0.00005 -0.00010 -0.00005 1.95035 A58 1.90220 -0.00000 -0.00004 -0.00001 -0.00005 1.90215 A59 1.79357 0.00000 0.00002 -0.00004 -0.00003 1.79355 A60 1.95540 0.00001 -0.00003 0.00005 0.00002 1.95542 A61 1.94876 -0.00000 0.00006 -0.00004 0.00002 1.94878 A62 1.86306 -0.00001 0.00005 -0.00007 -0.00002 1.86304 A63 1.96205 0.00001 -0.00008 0.00007 -0.00000 1.96205 A64 1.93528 0.00000 -0.00003 0.00003 0.00001 1.93529 A65 1.89612 0.00000 0.00003 -0.00000 0.00003 1.89615 A66 1.94702 -0.00002 0.00007 0.00002 0.00009 1.94711 A67 1.90098 0.00002 -0.00002 0.00005 0.00003 1.90101 D1 0.73281 0.00002 0.00200 0.00055 0.00255 0.73536 D2 -1.08472 0.00002 0.00151 0.00067 0.00219 -1.08253 D3 3.01885 0.00001 0.00162 0.00069 0.00231 3.02116 D4 0.54706 -0.00002 -0.00212 -0.00067 -0.00279 0.54427 D5 2.44721 -0.00001 -0.00232 -0.00056 -0.00287 2.44434 D6 -1.63766 -0.00000 -0.00214 -0.00066 -0.00280 -1.64046 D7 -1.91690 -0.00000 -0.00182 0.00037 -0.00144 -1.91835 D8 2.48999 0.00001 -0.00185 0.00039 -0.00146 2.48853 D9 0.22339 -0.00000 -0.00174 0.00034 -0.00140 0.22199 D10 -1.85289 -0.00002 -0.00091 -0.00015 -0.00106 -1.85395 D11 0.30456 -0.00001 -0.00121 -0.00001 -0.00122 0.30333 D12 2.36430 -0.00001 -0.00131 0.00012 -0.00119 2.36311 D13 1.13536 0.00001 -0.00026 0.00004 -0.00022 1.13514 D14 -3.06792 0.00001 -0.00027 0.00005 -0.00021 -3.06813 D15 -0.92124 -0.00000 -0.00027 0.00008 -0.00019 -0.92144 D16 -1.02575 0.00000 0.00018 -0.00024 -0.00006 -1.02581 D17 1.05416 0.00000 0.00018 -0.00023 -0.00005 1.05410 D18 -3.08235 -0.00001 0.00017 -0.00021 -0.00003 -3.08238 D19 -3.10811 0.00000 -0.00030 0.00008 -0.00022 -3.10833 D20 -1.02821 0.00000 -0.00030 0.00009 -0.00022 -1.02842 D21 1.11847 -0.00000 -0.00031 0.00011 -0.00019 1.11827 D22 2.23869 -0.00001 -0.00051 0.00014 -0.00037 2.23831 D23 0.08111 0.00001 -0.00068 0.00033 -0.00035 0.08076 D24 -1.98170 0.00000 -0.00060 0.00022 -0.00038 -1.98208 D25 -1.77621 -0.00001 0.00055 -0.00029 0.00025 -1.77596 D26 2.51328 -0.00001 0.00049 -0.00020 0.00028 2.51357 D27 0.33053 -0.00001 0.00050 -0.00025 0.00025 0.33077 D28 0.34188 -0.00000 0.00048 -0.00027 0.00021 0.34209 D29 -1.65181 0.00000 0.00042 -0.00017 0.00024 -1.65157 D30 2.44862 0.00000 0.00043 -0.00023 0.00020 2.44882 D31 2.37736 -0.00001 0.00053 -0.00030 0.00023 2.37759 D32 0.38367 -0.00000 0.00047 -0.00021 0.00026 0.38393 D33 -1.79909 -0.00000 0.00048 -0.00026 0.00022 -1.79887 D34 -2.64793 -0.00000 0.00048 -0.00021 0.00026 -2.64767 D35 -0.47277 -0.00001 0.00058 -0.00024 0.00033 -0.47243 D36 1.60500 -0.00000 0.00053 -0.00020 0.00033 1.60532 D37 -2.03368 -0.00000 0.00121 -0.00048 0.00074 -2.03294 D38 1.12675 -0.00000 0.00077 -0.00042 0.00035 1.12710 D39 2.20012 -0.00001 0.00108 -0.00046 0.00062 2.20074 D40 -0.92264 -0.00001 0.00063 -0.00040 0.00023 -0.92241 D41 0.02748 0.00000 0.00119 -0.00053 0.00066 0.02814 D42 -3.09528 0.00000 0.00074 -0.00047 0.00027 -3.09501 D43 0.66978 0.00001 -0.00028 0.00011 -0.00017 0.66961 D44 -1.38620 -0.00000 -0.00028 0.00002 -0.00026 -1.38646 D45 2.76459 -0.00000 -0.00028 0.00005 -0.00024 2.76435 D46 2.77349 0.00001 -0.00020 0.00014 -0.00006 2.77343 D47 0.71751 0.00000 -0.00020 0.00005 -0.00015 0.71736 D48 -1.41489 0.00001 -0.00021 0.00008 -0.00013 -1.41502 D49 -1.38240 0.00000 -0.00029 0.00016 -0.00013 -1.38253 D50 2.84480 -0.00001 -0.00029 0.00007 -0.00022 2.84458 D51 0.71240 -0.00001 -0.00029 0.00010 -0.00020 0.71221 D52 0.02270 0.00000 -0.00042 0.00003 -0.00039 0.02232 D53 -3.11803 0.00000 -0.00023 0.00006 -0.00017 -3.11820 D54 -3.13405 0.00000 -0.00006 -0.00001 -0.00007 -3.13413 D55 0.00840 0.00001 0.00013 0.00001 0.00014 0.00854 D56 3.12021 -0.00001 -0.00003 0.00017 0.00015 3.12035 D57 -0.06386 -0.00000 0.00039 -0.00000 0.00038 -0.06348 D58 -0.00539 -0.00001 -0.00041 0.00022 -0.00019 -0.00558 D59 3.09372 -0.00001 0.00000 0.00005 0.00005 3.09377 D60 -3.12644 -0.00000 -0.00014 0.00005 -0.00009 -3.12653 D61 0.01408 -0.00000 -0.00037 0.00001 -0.00036 0.01372 D62 3.12237 0.00000 0.00011 -0.00004 0.00007 3.12244 D63 -0.00906 -0.00000 0.00017 -0.00023 -0.00006 -0.00912 D64 -0.01831 0.00000 0.00031 -0.00001 0.00030 -0.01802 D65 3.13345 0.00000 0.00036 -0.00020 0.00016 3.13361 D66 -0.00626 0.00000 0.00002 0.00016 0.00018 -0.00608 D67 3.08908 -0.00000 -0.00003 -0.00011 -0.00014 3.08894 D68 0.00414 -0.00000 0.00039 -0.00035 0.00004 0.00417 D69 3.06415 -0.00000 0.00088 -0.00035 0.00053 3.06467 D70 -3.09225 0.00001 0.00045 -0.00009 0.00036 -3.09189 D71 -0.03224 0.00001 0.00094 -0.00009 0.00085 -0.03139 D72 0.22804 0.00001 0.00135 0.00020 0.00155 0.22958 D73 2.58418 0.00002 0.00164 0.00056 0.00220 2.58638 D74 -2.95690 0.00000 0.00129 -0.00005 0.00124 -2.95566 D75 -0.60076 0.00002 0.00158 0.00031 0.00189 -0.59887 D76 3.12644 0.00000 -0.00049 0.00036 -0.00013 3.12631 D77 -0.00687 0.00000 -0.00042 0.00031 -0.00011 -0.00698 D78 0.06174 -0.00000 -0.00096 0.00036 -0.00060 0.06114 D79 -3.07157 -0.00000 -0.00089 0.00031 -0.00058 -3.07215 D80 0.01241 -0.00000 0.00009 -0.00013 -0.00004 0.01237 D81 3.14156 0.00000 0.00002 0.00010 0.00012 -3.14150 D82 -3.11956 -0.00000 0.00018 -0.00019 -0.00001 -3.11957 D83 0.00960 -0.00000 0.00011 0.00004 0.00015 0.00974 D84 0.00578 -0.00001 -0.00041 0.00036 -0.00005 0.00574 D85 -3.12414 -0.00001 -0.00035 0.00014 -0.00020 -3.12434 D86 -0.00016 0.00001 0.00050 -0.00036 0.00014 -0.00002 D87 -3.09744 0.00000 0.00007 -0.00017 -0.00011 -3.09755 D88 -0.60712 -0.00000 -0.00015 0.00012 -0.00003 -0.60715 D89 1.45285 0.00000 -0.00015 0.00012 -0.00003 1.45282 D90 -2.70471 -0.00000 -0.00019 0.00016 -0.00003 -2.70474 D91 1.44370 0.00000 0.00004 0.00009 0.00013 1.44383 D92 -2.77951 0.00000 0.00004 0.00009 0.00013 -2.77939 D93 -0.65388 0.00000 -0.00001 0.00012 0.00012 -0.65376 D94 -2.71452 -0.00000 -0.00002 0.00007 0.00005 -2.71447 D95 -0.65455 0.00000 -0.00002 0.00007 0.00005 -0.65450 D96 1.47108 0.00000 -0.00007 0.00011 0.00004 1.47112 D97 -1.10944 0.00001 0.00106 0.00007 0.00113 -1.10830 D98 -3.05998 0.00001 0.00103 0.00014 0.00116 -3.05882 D99 1.08074 0.00000 0.00110 0.00008 0.00118 1.08192 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004962 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-2.132885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.520908 -0.614255 0.730890 2 8 0 -0.089196 0.521345 1.811191 3 6 0 1.218590 0.566817 2.392431 4 6 0 1.163296 0.093495 3.842162 5 8 0 0.785542 -1.299808 3.896705 6 6 0 1.735617 -2.034279 4.703649 7 7 0 1.794734 -3.400549 4.260021 8 6 0 1.434061 -4.498527 5.015905 9 7 0 0.946989 -4.452214 6.280939 10 6 0 0.702440 -5.645211 6.772432 11 7 0 0.911671 -6.805947 6.074950 12 6 0 1.422193 -6.920390 4.731774 13 8 0 1.571090 -8.025125 4.243891 14 6 0 1.680669 -5.603138 4.206710 15 7 0 2.170349 -5.213510 2.974381 16 6 0 2.226739 -3.911679 3.035093 17 1 0 2.530594 -3.262038 2.226048 18 1 0 0.768693 -7.702355 6.527032 19 7 0 0.262292 -5.765541 8.071506 20 1 0 -0.033985 -4.882670 8.468501 21 1 0 -0.360463 -6.535182 8.281780 22 6 0 3.032305 -1.231573 4.573080 23 6 0 2.519230 0.205917 4.587749 24 8 0 2.349229 0.566400 5.953016 25 1 0 1.951960 1.450611 5.993144 26 1 0 3.204504 0.900969 4.081191 27 1 0 3.527107 -1.458042 3.623043 28 1 0 3.730539 -1.420287 5.391100 29 1 0 1.385368 -2.060219 5.738645 30 1 0 0.392681 0.672062 4.367136 31 1 0 1.934906 -0.025686 1.812145 32 1 0 1.539091 1.614220 2.367427 33 8 0 0.104372 -1.965705 1.319451 34 1 0 0.136735 -1.950914 2.303821 35 8 0 0.458373 -0.402161 -0.541892 36 1 0 -0.061163 -0.051791 -1.284085 37 8 0 -1.958715 -0.530091 0.419991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625735 0.000000 3 C 2.679833 1.431856 0.000000 4 C 3.607972 2.424177 1.526045 0.000000 5 O 3.492732 2.903641 2.436116 1.444633 0.000000 6 C 4.784473 4.269364 3.517776 2.365826 1.446807 7 N 5.057706 4.992716 4.422650 3.575145 2.358725 8 C 6.104983 6.147326 5.708481 4.747383 3.450361 9 N 6.905627 6.766729 6.354915 5.163128 3.955794 10 C 7.956590 7.954057 7.618407 6.460001 5.211453 11 N 8.303511 8.536427 8.246987 7.256098 5.922688 12 C 7.716867 8.135940 7.846799 7.074815 5.717832 13 O 8.463959 9.039730 8.796228 8.138775 6.779935 14 C 6.466622 6.810302 6.447749 5.731683 4.406360 15 N 5.781804 6.272728 5.886994 5.470969 4.252698 16 C 4.871541 5.149096 4.635332 4.221810 3.105043 17 H 4.307890 4.620541 4.050824 3.967484 3.112339 18 H 9.246593 9.518633 9.256163 8.254666 6.921815 19 N 9.001876 8.879190 8.559507 7.281995 6.135595 20 H 8.850259 8.574742 8.257390 6.899182 5.865991 21 H 9.596825 9.577927 9.360354 8.122278 6.924691 22 C 5.269613 4.521562 3.358423 2.404837 2.347357 23 C 4.979004 3.822650 2.577079 1.551482 2.398005 24 O 6.074721 4.806523 3.735788 2.466938 3.186890 25 H 6.170094 4.745375 3.779426 2.662795 3.649711 26 H 5.234416 4.018143 2.628197 2.208094 3.275489 27 H 5.046083 4.503158 3.308128 2.835998 2.759731 28 H 6.359406 5.583553 4.387538 3.358792 3.304655 29 H 5.549983 4.925821 4.257498 2.878272 2.081048 30 H 3.963779 2.605336 2.143050 1.097354 2.064925 31 H 2.747097 2.096719 1.095856 2.174984 2.699966 32 H 3.447890 2.038404 1.095626 2.151434 3.376105 33 O 1.601185 2.542577 2.967565 3.424281 2.747663 34 H 2.166394 2.530967 2.741757 2.756797 1.839067 35 O 1.619861 2.586445 3.182311 4.467944 4.540259 36 H 2.141928 3.148016 3.941727 5.272458 5.395835 37 O 1.473442 2.556571 3.897306 4.674085 4.495659 6 7 8 9 10 6 C 0.000000 7 N 1.437705 0.000000 8 C 2.502190 1.380942 0.000000 9 N 2.992689 2.430798 1.356353 0.000000 10 C 4.287907 3.541726 2.221608 1.313244 0.000000 11 N 5.032710 3.958598 2.592037 2.362993 1.370243 12 C 4.896234 3.570800 2.438502 2.952561 2.511655 13 O 6.010714 4.630008 3.612710 4.159898 3.579394 14 C 3.603709 2.206184 1.391323 2.483009 2.746204 15 N 3.645116 2.254060 2.284982 3.606869 4.094670 16 C 2.559279 1.395826 2.212769 3.530644 4.392758 17 H 2.877132 2.167423 3.242622 4.512922 5.448970 18 H 6.032144 4.969671 3.604266 3.264317 2.072789 19 N 5.237887 4.740146 3.509282 2.323740 1.376881 20 H 5.041720 4.822054 3.771358 2.435782 2.000110 21 H 6.120025 5.535824 4.246672 3.170418 2.049376 22 C 1.530615 2.516753 3.663804 4.199744 5.453954 23 C 2.376123 3.693088 4.846927 5.199714 6.504558 24 O 2.949741 4.348608 5.231558 5.221140 6.478231 25 H 3.722104 5.153852 6.051071 5.994676 7.247019 26 H 3.340773 4.530175 5.758708 6.212233 7.507035 27 H 2.170068 2.679588 3.945308 4.763033 5.952292 28 H 2.197564 2.991341 3.858775 4.211003 5.378424 29 H 1.092962 2.037252 2.543633 2.491566 3.793056 30 H 3.039902 4.308525 5.314166 5.498009 6.766782 31 H 3.526324 4.171504 5.524602 6.367123 7.596215 32 H 4.336830 5.366113 6.662667 7.243465 8.532490 33 O 3.757454 3.682805 4.674081 5.613296 6.605411 34 H 2.884882 2.945695 3.940658 4.767649 5.825490 35 O 5.640112 5.816749 6.972897 7.949384 9.002693 36 H 6.558325 6.737629 7.854873 8.809636 9.837526 37 O 5.853238 6.088821 6.955706 7.627377 8.579028 11 12 13 14 15 11 N 0.000000 12 C 1.441475 0.000000 13 O 2.296520 1.216816 0.000000 14 C 2.351261 1.441408 2.424750 0.000000 15 N 3.705895 2.561563 3.142601 1.382111 0.000000 16 C 4.398513 3.546599 4.337223 2.128829 1.304466 17 H 5.476701 4.570641 5.261115 3.182160 2.120855 18 H 1.014085 2.064336 2.441466 3.259189 4.558544 19 N 2.343154 3.719254 4.633498 4.120051 5.470476 20 H 3.212841 4.498431 5.504418 4.649944 5.929073 21 H 2.561589 3.991089 4.717561 4.652002 6.026634 22 C 6.150312 5.914413 6.956713 4.590395 4.376600 23 C 7.345900 7.211691 8.292603 5.881624 5.665234 24 O 7.512186 7.642176 8.794368 6.446686 6.504740 25 H 8.322238 8.482061 9.643366 7.281505 7.319231 26 H 8.284244 8.048201 9.075773 6.681409 6.299315 27 H 6.438357 5.957952 6.880264 4.575131 4.045380 28 H 6.117107 6.001192 7.042953 4.806349 4.760595 29 H 4.781152 4.963507 6.152144 3.871214 4.266216 30 H 7.688081 7.670605 8.777522 6.408025 6.303954 31 H 8.074061 7.504935 8.368797 6.075076 5.321630 32 H 9.221637 8.856826 9.820341 7.449379 6.883660 33 O 6.833333 6.158693 6.886231 4.904273 4.189904 34 H 6.196231 5.678296 6.535845 4.398119 3.902534 35 O 9.219357 8.439657 9.069257 7.147963 6.200332 36 H 10.035957 9.250327 9.838537 8.000016 7.053901 37 O 8.922110 8.417716 9.124542 7.302065 6.745998 16 17 18 19 20 16 C 0.000000 17 H 1.081164 0.000000 18 H 5.356189 6.428000 0.000000 19 N 5.715007 6.751452 2.528456 0.000000 20 H 5.964530 6.940587 3.516279 1.012347 0.000000 21 H 6.411248 7.466162 2.390906 1.012120 1.694771 22 C 3.193322 3.143734 7.128316 6.361510 6.156862 23 C 4.410316 4.195769 8.328624 7.272458 6.890055 24 O 5.346258 5.346039 8.438004 6.995483 6.457534 25 H 6.130230 6.060932 9.244563 7.697234 7.083913 26 H 5.021147 4.607205 9.269978 8.307922 7.949011 27 H 2.838482 2.489787 7.418454 7.000171 6.920110 28 H 3.744224 3.853501 7.037560 6.172078 5.969098 29 H 3.383046 3.885133 5.730230 4.520282 4.175273 30 H 5.113588 4.963071 8.656639 7.428465 6.917968 31 H 4.084325 3.316645 9.084133 8.655817 8.471948 32 H 5.608403 4.978047 10.232028 9.414223 9.050263 33 O 3.351818 2.896369 7.776206 7.749448 7.722484 34 H 2.957613 2.730505 7.163376 6.916164 6.828442 35 O 5.314006 4.487147 10.166554 10.148641 10.074947 36 H 6.228044 5.417003 10.965097 10.967162 10.883523 37 O 5.982635 5.556912 9.806941 9.533546 9.350297 21 22 23 24 25 21 H 0.000000 22 C 7.307092 0.000000 23 C 8.208588 1.526382 0.000000 24 O 7.949719 2.367177 1.422253 0.000000 25 H 8.623111 3.221465 1.961171 0.970186 0.000000 26 H 9.254743 2.195301 1.099681 2.084985 2.350858 27 H 7.911661 1.094846 2.171459 3.303716 4.069241 28 H 7.159223 1.091925 2.181097 2.484089 3.430431 29 H 5.435140 2.181192 2.783088 2.806085 3.565351 30 H 8.236263 3.260959 2.188190 2.520766 2.383567 31 H 9.460361 3.206433 2.845884 4.203457 4.434016 32 H 10.246981 3.897837 2.806033 3.822395 3.652815 33 O 8.340877 4.438226 4.607522 5.737671 6.076858 34 H 7.549749 3.748508 3.942656 4.954657 5.336339 35 O 10.776903 5.785844 5.561485 6.833541 6.954873 36 H 11.559832 6.728136 6.418978 7.652959 7.698567 37 O 10.021141 6.530736 6.161486 7.097538 7.090599 26 27 28 29 30 26 H 0.000000 27 H 2.424645 0.000000 28 H 2.716764 1.780122 0.000000 29 H 3.850331 3.070088 2.455632 0.000000 30 H 2.835580 3.862078 4.070347 3.214316 0.000000 31 H 2.760279 2.804658 4.240063 4.456313 3.064848 32 H 2.493856 3.868795 4.811786 4.989013 2.490132 33 O 5.045379 4.156847 5.479498 4.602083 4.040956 34 H 4.550108 3.671225 4.767419 3.656371 3.347056 35 O 5.532837 5.280029 6.851573 6.561526 5.025617 36 H 6.352835 6.239642 7.797941 7.446138 5.715438 37 O 6.489310 6.419882 7.607364 6.466241 4.749125 31 32 33 34 35 31 H 0.000000 32 H 1.776034 0.000000 33 O 2.712430 3.996565 0.000000 34 H 2.679863 3.831557 0.985014 0.000000 35 O 2.804171 3.701065 2.456539 3.255791 0.000000 36 H 3.683966 4.320872 3.235563 4.064345 0.971353 37 O 4.165669 4.541499 2.669521 3.155704 2.604591 36 37 36 H 0.000000 37 O 2.594869 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.537613 -1.547618 -0.605364 2 8 0 3.783581 0.056752 -0.697616 3 6 0 3.321110 0.961150 0.311540 4 6 0 2.114539 1.742983 -0.200061 5 8 0 1.003057 0.849083 -0.429227 6 6 0 -0.174772 1.347679 0.247066 7 7 0 -1.034632 0.249721 0.596527 8 6 0 -2.310810 0.052000 0.107367 9 7 0 -2.935855 0.849507 -0.794296 10 6 0 -4.152331 0.440699 -1.072995 11 7 0 -4.719458 -0.675245 -0.515677 12 6 0 -4.107815 -1.561998 0.442139 13 8 0 -4.741958 -2.510914 0.864113 14 6 0 -2.773260 -1.101505 0.732941 15 7 0 -1.814251 -1.621991 1.581249 16 6 0 -0.801963 -0.805487 1.480117 17 1 0 0.148825 -0.925656 1.980595 18 1 0 -5.686106 -0.907132 -0.716148 19 7 0 -4.937790 1.183193 -1.925964 20 1 0 -4.412507 1.886141 -2.430730 21 1 0 -5.602244 0.681233 -2.501224 22 6 0 0.385058 2.158376 1.418452 23 6 0 1.606032 2.824319 0.789498 24 8 0 1.137655 3.986110 0.115949 25 1 0 1.881262 4.390842 -0.357866 26 1 0 2.371819 3.085025 1.534415 27 1 0 0.682819 1.492829 2.235197 28 1 0 -0.325112 2.894367 1.800914 29 1 0 -0.743987 1.979790 -0.439225 30 1 0 2.380451 2.202647 -1.160366 31 1 0 3.082500 0.433870 1.242100 32 1 0 4.142846 1.657482 0.512211 33 8 0 2.026551 -1.678467 -0.092174 34 1 0 1.470632 -0.929433 -0.408645 35 8 0 4.313728 -2.033157 0.730992 36 1 0 5.088642 -2.558414 0.471880 37 8 0 3.966777 -2.221271 -1.843525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3718618 0.1355995 0.1134438 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2238.0778059995 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000071 0.000001 0.000020 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) = -1531.26060481 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 -0.000024822 0.000019406 -0.000062668 2 8 -0.000001269 -0.000001222 0.000065227 3 6 -0.000026088 0.000008244 -0.000031630 4 6 -0.000024713 0.000017911 -0.000009555 5 8 0.000005497 -0.000004790 -0.000010736 6 6 -0.000010298 -0.000020071 -0.000001476 7 7 -0.000006298 0.000018589 0.000003150 8 6 0.000001672 -0.000003859 0.000002072 9 7 -0.000000017 -0.000004944 0.000006270 10 6 0.000020971 -0.000004814 -0.000028679 11 7 -0.000012820 0.000014603 0.000017020 12 6 0.000018518 -0.000008240 -0.000013972 13 8 -0.000010435 -0.000000699 0.000003534 14 6 -0.000001181 -0.000002316 -0.000002895 15 7 0.000004781 0.000006714 0.000010534 16 6 0.000009092 -0.000002819 -0.000010066 17 1 -0.000012111 -0.000001750 -0.000000179 18 1 0.000002574 -0.000002846 -0.000004737 19 7 -0.000038332 0.000008937 0.000029477 20 1 0.000006137 0.000010239 0.000000787 21 1 0.000011411 -0.000012594 0.000000226 22 6 0.000005835 0.000007690 -0.000001579 23 6 0.000017290 0.000000381 0.000009539 24 8 0.000008118 0.000002115 0.000000677 25 1 -0.000001898 0.000000375 -0.000000331 26 1 -0.000004915 -0.000002930 -0.000004443 27 1 0.000000484 -0.000007672 0.000000357 28 1 0.000000252 0.000003469 0.000001541 29 1 0.000001614 0.000000499 0.000002923 30 1 0.000002128 -0.000008220 0.000004383 31 1 0.000004743 -0.000000993 -0.000002381 32 1 0.000009528 0.000000535 0.000001050 33 8 0.000016454 -0.000019910 0.000007686 34 1 0.000005809 0.000001469 0.000000035 35 8 -0.000009825 -0.000030903 0.000013444 36 1 0.000005607 0.000007663 0.000002362 37 8 0.000026504 0.000012747 0.000003032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065227 RMS 0.000014422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033390 RMS 0.000007777 Search for a local minimum. Step number 34 out of a maximum of 215 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 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -2.68D-07 DEPred=-2.13D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.61D-03 DXMaxT set to 6.66D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 1 1 1 1 0 -1 -1 1 1 1 ITU= 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00325 0.00504 0.00650 0.00738 Eigenvalues --- 0.00780 0.00875 0.01154 0.01482 0.01543 Eigenvalues --- 0.01630 0.01681 0.01880 0.02009 0.02177 Eigenvalues --- 0.02194 0.02363 0.02463 0.03165 0.03330 Eigenvalues --- 0.03613 0.04108 0.04462 0.04530 0.04800 Eigenvalues --- 0.05080 0.05530 0.05643 0.05778 0.06163 Eigenvalues --- 0.06315 0.06746 0.07009 0.07657 0.08248 Eigenvalues --- 0.08606 0.09526 0.11598 0.12231 0.13482 Eigenvalues --- 0.13678 0.14030 0.14899 0.15697 0.15879 Eigenvalues --- 0.16019 0.16044 0.16113 0.16236 0.16970 Eigenvalues --- 0.17513 0.18410 0.20150 0.21339 0.21622 Eigenvalues --- 0.22482 0.23477 0.23743 0.23954 0.25014 Eigenvalues --- 0.25100 0.25138 0.25474 0.26111 0.27589 Eigenvalues --- 0.29017 0.30049 0.30658 0.31296 0.31936 Eigenvalues --- 0.34083 0.34112 0.34153 0.34317 0.34350 Eigenvalues --- 0.34376 0.34412 0.35330 0.35995 0.38279 Eigenvalues --- 0.39221 0.39447 0.40508 0.41874 0.43204 Eigenvalues --- 0.44081 0.45015 0.45302 0.46071 0.46515 Eigenvalues --- 0.47167 0.48556 0.49986 0.51044 0.51789 Eigenvalues --- 0.52098 0.52897 0.52964 0.54126 0.55782 Eigenvalues --- 0.59752 0.62202 0.79196 0.92906 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.70593173D-07. 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: 1.57803 -0.47706 -0.39252 0.37626 -0.10355 RFO-DIIS coefs: 0.01884 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078592 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07219 0.00002 0.00003 0.00002 0.00005 3.07225 R2 3.02580 0.00003 -0.00014 0.00012 -0.00002 3.02578 R3 3.06109 -0.00002 0.00005 -0.00006 -0.00001 3.06109 R4 2.78440 -0.00003 -0.00001 -0.00001 -0.00003 2.78438 R5 2.70582 -0.00003 0.00013 -0.00012 0.00001 2.70583 R6 2.88381 0.00000 -0.00009 0.00005 -0.00004 2.88376 R7 2.07087 0.00000 0.00001 0.00000 0.00001 2.07088 R8 2.07043 0.00000 -0.00003 0.00003 -0.00000 2.07043 R9 2.72996 0.00001 0.00000 0.00000 0.00000 2.72996 R10 2.93188 0.00001 0.00004 0.00002 0.00006 2.93194 R11 2.07370 -0.00000 0.00000 -0.00001 -0.00000 2.07370 R12 2.73407 0.00001 0.00006 -0.00004 0.00003 2.73410 R13 2.71687 -0.00001 -0.00004 0.00000 -0.00003 2.71683 R14 2.89244 0.00001 -0.00004 0.00002 -0.00002 2.89243 R15 2.06540 0.00000 0.00001 0.00000 0.00001 2.06541 R16 2.60960 0.00001 -0.00001 0.00002 0.00000 2.60960 R17 2.63773 0.00000 0.00002 -0.00001 0.00001 2.63773 R18 2.56314 0.00000 -0.00006 0.00003 -0.00003 2.56310 R19 2.62922 0.00000 0.00004 -0.00002 0.00003 2.62924 R20 2.48167 -0.00001 0.00007 -0.00003 0.00003 2.48170 R21 2.58938 -0.00000 -0.00005 0.00002 -0.00003 2.58936 R22 2.60193 0.00003 -0.00009 0.00007 -0.00002 2.60191 R23 2.72399 0.00001 0.00022 -0.00008 0.00014 2.72414 R24 1.91634 0.00000 -0.00000 -0.00000 -0.00000 1.91634 R25 2.29945 -0.00000 -0.00003 0.00001 -0.00002 2.29943 R26 2.72387 0.00000 -0.00007 0.00004 -0.00003 2.72383 R27 2.61181 -0.00000 0.00002 -0.00001 0.00001 2.61182 R28 2.46508 -0.00000 -0.00001 0.00001 -0.00000 2.46508 R29 2.04310 -0.00000 -0.00001 0.00001 -0.00001 2.04310 R30 1.91306 0.00001 -0.00001 0.00001 0.00000 1.91306 R31 1.91263 0.00000 -0.00000 -0.00000 -0.00001 1.91262 R32 2.88444 -0.00000 0.00002 -0.00001 0.00001 2.88446 R33 2.06896 0.00000 0.00001 -0.00000 0.00001 2.06896 R34 2.06344 0.00000 0.00001 0.00000 0.00001 2.06345 R35 2.68767 0.00000 -0.00003 0.00002 -0.00001 2.68766 R36 2.07810 -0.00000 0.00001 -0.00001 -0.00000 2.07809 R37 1.83339 0.00000 0.00000 0.00000 0.00000 1.83339 R38 1.86141 0.00000 -0.00000 -0.00001 -0.00001 1.86140 R39 1.83559 -0.00000 -0.00001 0.00000 -0.00001 1.83558 A1 1.81482 -0.00000 -0.00003 -0.00002 -0.00005 1.81478 A2 1.84432 0.00002 -0.00005 0.00009 0.00004 1.84436 A3 1.93846 -0.00002 0.00006 -0.00008 -0.00002 1.93844 A4 1.73478 -0.00003 0.00016 -0.00015 0.00001 1.73479 A5 2.10231 0.00002 -0.00011 0.00010 -0.00001 2.10229 A6 2.00056 0.00001 -0.00003 0.00007 0.00004 2.00059 A7 2.13467 -0.00002 -0.00019 -0.00004 -0.00022 2.13445 A8 1.92058 0.00001 -0.00006 0.00006 -0.00001 1.92057 A9 1.94432 -0.00000 -0.00001 -0.00000 -0.00001 1.94430 A10 1.86322 0.00000 -0.00001 0.00004 0.00003 1.86326 A11 1.93803 0.00000 -0.00004 0.00002 -0.00002 1.93801 A12 1.90582 -0.00001 0.00009 -0.00005 0.00004 1.90586 A13 1.88976 -0.00000 0.00004 -0.00007 -0.00003 1.88973 A14 1.92249 0.00001 0.00000 -0.00001 -0.00001 1.92248 A15 1.98492 -0.00002 -0.00006 -0.00004 -0.00010 1.98482 A16 1.89272 0.00000 0.00004 0.00004 0.00008 1.89280 A17 1.85487 -0.00000 0.00005 -0.00002 0.00003 1.85490 A18 1.88264 -0.00000 -0.00000 -0.00001 -0.00001 1.88263 A19 1.92371 0.00001 -0.00003 0.00004 0.00001 1.92372 A20 1.91661 -0.00000 -0.00005 0.00000 -0.00004 1.91656 A21 1.91487 0.00001 0.00004 -0.00004 0.00000 1.91488 A22 1.81574 -0.00000 0.00003 -0.00004 -0.00001 1.81573 A23 1.90686 0.00000 -0.00001 0.00005 0.00004 1.90690 A24 2.02330 -0.00000 0.00001 -0.00002 -0.00001 2.02329 A25 1.85753 -0.00000 -0.00005 0.00005 -0.00000 1.85753 A26 1.94412 0.00000 -0.00001 -0.00000 -0.00002 1.94410 A27 2.18456 -0.00001 0.00004 -0.00001 0.00003 2.18459 A28 2.25429 0.00001 -0.00006 0.00000 -0.00005 2.25424 A29 1.84423 -0.00000 0.00002 0.00001 0.00002 1.84425 A30 2.18604 -0.00000 -0.00001 0.00000 -0.00000 2.18604 A31 1.84066 0.00000 -0.00002 0.00000 -0.00002 1.84065 A32 2.25648 0.00000 0.00003 -0.00001 0.00002 2.25650 A33 1.96591 0.00000 0.00001 0.00000 0.00002 1.96593 A34 2.15387 -0.00000 -0.00003 0.00000 -0.00003 2.15385 A35 2.08522 -0.00001 -0.00012 0.00003 -0.00008 2.08513 A36 2.04321 0.00001 0.00015 -0.00003 0.00012 2.04333 A37 2.20886 0.00000 0.00001 0.00000 0.00002 2.20888 A38 2.09480 0.00000 0.00011 -0.00002 0.00009 2.09489 A39 1.97703 -0.00001 -0.00009 0.00001 -0.00009 1.97695 A40 2.08177 -0.00001 -0.00009 0.00003 -0.00006 2.08171 A41 1.90751 -0.00000 -0.00005 0.00001 -0.00003 1.90748 A42 2.29387 0.00001 0.00014 -0.00005 0.00009 2.29396 A43 2.07362 -0.00000 0.00003 -0.00002 0.00001 2.07363 A44 1.93645 -0.00000 0.00001 -0.00001 -0.00000 1.93644 A45 2.27307 0.00001 -0.00003 0.00003 -0.00000 2.27307 A46 1.82880 0.00001 -0.00000 0.00002 0.00002 1.82882 A47 1.97459 -0.00000 0.00000 -0.00002 -0.00002 1.97457 A48 2.12192 0.00000 0.00000 -0.00000 0.00000 2.12192 A49 2.18582 0.00000 -0.00000 0.00002 0.00002 2.18584 A50 1.96853 -0.00000 0.00015 -0.00003 0.00011 1.96865 A51 2.04785 -0.00000 0.00014 -0.00006 0.00008 2.04793 A52 1.98408 0.00001 0.00013 0.00002 0.00015 1.98423 A53 1.78064 0.00000 0.00004 -0.00001 0.00003 1.78067 A54 1.92667 -0.00001 0.00006 -0.00008 -0.00002 1.92665 A55 1.96837 0.00000 -0.00005 0.00004 -0.00001 1.96836 A56 1.93377 0.00001 0.00005 0.00003 0.00008 1.93385 A57 1.95035 -0.00001 -0.00007 0.00002 -0.00005 1.95030 A58 1.90215 -0.00000 -0.00003 0.00001 -0.00002 1.90213 A59 1.79355 0.00000 -0.00001 0.00002 0.00002 1.79356 A60 1.95542 0.00001 0.00003 0.00002 0.00005 1.95547 A61 1.94878 -0.00001 -0.00001 -0.00004 -0.00005 1.94873 A62 1.86304 -0.00001 -0.00001 0.00000 -0.00000 1.86304 A63 1.96205 0.00000 -0.00002 0.00002 0.00000 1.96205 A64 1.93529 0.00000 0.00001 -0.00003 -0.00002 1.93527 A65 1.89615 0.00000 0.00003 -0.00002 0.00001 1.89616 A66 1.94711 0.00000 -0.00002 0.00004 0.00003 1.94713 A67 1.90101 0.00001 0.00005 -0.00001 0.00004 1.90105 D1 0.73536 0.00000 0.00105 0.00043 0.00149 0.73685 D2 -1.08253 0.00003 0.00090 0.00058 0.00148 -1.08105 D3 3.02116 0.00002 0.00093 0.00049 0.00142 3.02259 D4 0.54427 -0.00001 -0.00100 -0.00035 -0.00135 0.54291 D5 2.44434 0.00000 -0.00101 -0.00031 -0.00132 2.44302 D6 -1.64046 -0.00000 -0.00098 -0.00030 -0.00127 -1.64174 D7 -1.91835 0.00000 -0.00024 0.00051 0.00027 -1.91808 D8 2.48853 0.00001 -0.00025 0.00056 0.00031 2.48884 D9 0.22199 0.00000 -0.00022 0.00051 0.00030 0.22229 D10 -1.85395 -0.00001 -0.00044 -0.00023 -0.00067 -1.85463 D11 0.30333 -0.00001 -0.00055 -0.00017 -0.00071 0.30262 D12 2.36311 -0.00001 -0.00051 -0.00023 -0.00073 2.36238 D13 1.13514 0.00000 -0.00014 -0.00009 -0.00024 1.13490 D14 -3.06813 -0.00000 -0.00012 -0.00015 -0.00027 -3.06841 D15 -0.92144 -0.00000 -0.00017 -0.00010 -0.00027 -0.92170 D16 -1.02581 -0.00000 -0.00005 -0.00014 -0.00020 -1.02600 D17 1.05410 -0.00000 -0.00003 -0.00020 -0.00023 1.05387 D18 -3.08238 -0.00001 -0.00008 -0.00015 -0.00023 -3.08261 D19 -3.10833 0.00001 -0.00014 -0.00004 -0.00018 -3.10851 D20 -1.02842 0.00000 -0.00011 -0.00010 -0.00021 -1.02864 D21 1.11827 0.00000 -0.00016 -0.00005 -0.00021 1.11807 D22 2.23831 -0.00001 0.00009 0.00020 0.00029 2.23861 D23 0.08076 0.00001 0.00013 0.00027 0.00040 0.08117 D24 -1.98208 0.00000 0.00014 0.00024 0.00038 -1.98170 D25 -1.77596 -0.00001 -0.00017 -0.00014 -0.00031 -1.77627 D26 2.51357 -0.00000 -0.00017 -0.00017 -0.00034 2.51323 D27 0.33077 -0.00000 -0.00020 -0.00012 -0.00032 0.33045 D28 0.34209 -0.00000 -0.00017 -0.00019 -0.00036 0.34172 D29 -1.65157 0.00000 -0.00017 -0.00022 -0.00039 -1.65196 D30 2.44882 0.00000 -0.00020 -0.00017 -0.00037 2.44844 D31 2.37759 -0.00001 -0.00016 -0.00019 -0.00035 2.37723 D32 0.38393 -0.00000 -0.00016 -0.00022 -0.00038 0.38355 D33 -1.79887 -0.00000 -0.00019 -0.00017 -0.00036 -1.79923 D34 -2.64767 -0.00000 -0.00010 -0.00017 -0.00026 -2.64793 D35 -0.47243 -0.00001 -0.00005 -0.00023 -0.00028 -0.47272 D36 1.60532 -0.00001 -0.00006 -0.00023 -0.00029 1.60504 D37 -2.03294 -0.00001 -0.00025 -0.00020 -0.00046 -2.03339 D38 1.12710 -0.00000 -0.00021 -0.00020 -0.00041 1.12668 D39 2.20074 -0.00000 -0.00032 -0.00011 -0.00043 2.20031 D40 -0.92241 -0.00000 -0.00028 -0.00011 -0.00039 -0.92280 D41 0.02814 -0.00000 -0.00027 -0.00013 -0.00040 0.02774 D42 -3.09501 0.00000 -0.00023 -0.00013 -0.00036 -3.09537 D43 0.66961 0.00001 -0.00004 0.00010 0.00005 0.66966 D44 -1.38646 -0.00000 -0.00015 0.00011 -0.00004 -1.38650 D45 2.76435 -0.00000 -0.00013 0.00013 0.00000 2.76436 D46 2.77343 0.00001 0.00003 0.00001 0.00004 2.77347 D47 0.71736 0.00000 -0.00007 0.00002 -0.00006 0.71730 D48 -1.41502 0.00000 -0.00005 0.00004 -0.00001 -1.41503 D49 -1.38253 0.00000 -0.00004 0.00006 0.00001 -1.38252 D50 2.84458 -0.00000 -0.00015 0.00007 -0.00008 2.84450 D51 0.71221 -0.00000 -0.00012 0.00009 -0.00003 0.71217 D52 0.02232 0.00000 0.00000 0.00004 0.00004 0.02236 D53 -3.11820 0.00000 0.00006 0.00003 0.00010 -3.11810 D54 -3.13413 0.00000 -0.00004 0.00004 0.00001 -3.13412 D55 0.00854 0.00000 0.00003 0.00003 0.00006 0.00860 D56 3.12035 -0.00000 -0.00020 0.00008 -0.00012 3.12024 D57 -0.06348 -0.00001 -0.00010 -0.00004 -0.00014 -0.06362 D58 -0.00558 -0.00000 -0.00016 0.00008 -0.00008 -0.00566 D59 3.09377 -0.00001 -0.00007 -0.00004 -0.00010 3.09367 D60 -3.12653 -0.00000 -0.00017 0.00006 -0.00011 -3.12665 D61 0.01372 -0.00000 -0.00025 0.00007 -0.00018 0.01354 D62 3.12244 0.00000 0.00017 -0.00004 0.00013 3.12257 D63 -0.00912 -0.00000 0.00010 -0.00013 -0.00003 -0.00915 D64 -0.01802 0.00000 0.00024 -0.00005 0.00019 -0.01783 D65 3.13361 -0.00000 0.00017 -0.00014 0.00003 3.13364 D66 -0.00608 0.00000 0.00008 -0.00002 0.00005 -0.00603 D67 3.08894 0.00000 0.00004 0.00011 0.00015 3.08909 D68 0.00417 0.00000 0.00009 -0.00003 0.00006 0.00423 D69 3.06467 0.00000 0.00049 -0.00012 0.00037 3.06504 D70 -3.09189 -0.00000 0.00013 -0.00016 -0.00003 -3.09192 D71 -0.03139 -0.00000 0.00053 -0.00025 0.00028 -0.03111 D72 0.22958 -0.00000 0.00106 -0.00032 0.00075 0.23033 D73 2.58638 0.00001 0.00159 -0.00039 0.00121 2.58758 D74 -2.95566 -0.00000 0.00102 -0.00019 0.00083 -2.95483 D75 -0.59887 0.00001 0.00155 -0.00026 0.00129 -0.59758 D76 3.12631 0.00000 -0.00012 0.00021 0.00009 3.12640 D77 -0.00698 -0.00000 -0.00010 0.00005 -0.00005 -0.00704 D78 0.06114 0.00000 -0.00050 0.00029 -0.00021 0.06094 D79 -3.07215 -0.00000 -0.00048 0.00013 -0.00035 -3.07250 D80 0.01237 0.00000 -0.00005 -0.00001 -0.00005 0.01231 D81 -3.14150 0.00000 0.00004 0.00010 0.00014 -3.14136 D82 -3.11957 -0.00001 -0.00003 -0.00020 -0.00022 -3.11979 D83 0.00974 -0.00000 0.00006 -0.00009 -0.00003 0.00972 D84 0.00574 -0.00000 -0.00020 0.00018 -0.00002 0.00572 D85 -3.12434 -0.00000 -0.00028 0.00008 -0.00020 -3.12454 D86 -0.00002 0.00000 0.00022 -0.00016 0.00006 0.00005 D87 -3.09755 0.00001 0.00012 -0.00003 0.00009 -3.09746 D88 -0.60715 -0.00000 0.00014 0.00005 0.00019 -0.60696 D89 1.45282 0.00000 0.00016 0.00009 0.00025 1.45307 D90 -2.70474 0.00000 0.00016 0.00007 0.00023 -2.70451 D91 1.44383 -0.00000 0.00025 -0.00004 0.00022 1.44405 D92 -2.77939 0.00000 0.00028 0.00000 0.00028 -2.77910 D93 -0.65376 0.00000 0.00028 -0.00002 0.00026 -0.65350 D94 -2.71447 -0.00000 0.00020 0.00001 0.00021 -2.71427 D95 -0.65450 0.00000 0.00023 0.00005 0.00027 -0.65423 D96 1.47112 0.00000 0.00023 0.00003 0.00025 1.47137 D97 -1.10830 0.00000 0.00074 -0.00004 0.00070 -1.10761 D98 -3.05882 0.00000 0.00074 -0.00009 0.00065 -3.05817 D99 1.08192 -0.00000 0.00076 -0.00010 0.00066 1.08258 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005079 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-8.326808D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.520612 -0.613771 0.730245 2 8 0 -0.089731 0.521343 1.811430 3 6 0 1.218084 0.567024 2.392603 4 6 0 1.162981 0.093406 3.842220 5 8 0 0.785259 -1.299917 3.896507 6 6 0 1.735268 -2.034428 4.703518 7 7 0 1.794284 -3.400712 4.259976 8 6 0 1.433996 -4.498676 5.016065 9 7 0 0.947403 -4.452325 6.281263 10 6 0 0.703010 -5.645311 6.772903 11 7 0 0.912026 -6.806049 6.075387 12 6 0 1.422202 -6.920551 4.732003 13 8 0 1.570821 -8.025323 4.244141 14 6 0 1.680480 -5.603316 4.206847 15 7 0 2.169669 -5.213692 2.974317 16 6 0 2.225874 -3.911847 3.034901 17 1 0 2.529267 -3.262208 2.225685 18 1 0 0.768920 -7.702489 6.527365 19 7 0 0.263186 -5.765452 8.072094 20 1 0 -0.033674 -4.882692 8.468903 21 1 0 -0.358658 -6.535666 8.282945 22 6 0 3.032016 -1.231845 4.572896 23 6 0 2.519111 0.205714 4.587534 24 8 0 2.349514 0.566370 5.952802 25 1 0 1.951812 1.450387 5.992937 26 1 0 3.204340 0.900631 4.080732 27 1 0 3.526810 -1.458472 3.622888 28 1 0 3.730230 -1.420568 5.390936 29 1 0 1.385046 -2.060287 5.738531 30 1 0 0.392458 0.671824 4.367493 31 1 0 1.934495 -0.025227 1.812168 32 1 0 1.538382 1.614492 2.367748 33 8 0 0.103643 -1.965565 1.319072 34 1 0 0.136069 -1.950605 2.303432 35 8 0 0.460081 -0.401573 -0.541427 36 1 0 -0.058475 -0.050571 -1.284000 37 8 0 -1.958061 -0.529102 0.417895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625762 0.000000 3 C 2.679697 1.431862 0.000000 4 C 3.608182 2.424155 1.526021 0.000000 5 O 3.493037 2.903471 2.436090 1.444635 0.000000 6 C 4.784785 4.269282 3.517864 2.365803 1.446821 7 N 5.058140 4.992735 4.422897 3.575181 2.358724 8 C 6.105837 6.147522 5.708809 4.747482 3.450555 9 N 6.906763 6.767010 6.355219 5.163242 3.956138 10 C 7.957849 7.954387 7.618756 6.460135 5.211801 11 N 8.304656 8.536716 8.247350 7.256203 5.922928 12 C 7.717776 8.136183 7.847180 7.074921 5.717978 13 O 8.464790 9.039968 8.796650 8.138896 6.780047 14 C 6.467390 6.810516 6.448131 5.731789 4.406470 15 N 5.782106 6.272784 5.887325 5.471012 4.252606 16 C 4.871543 5.148988 4.635566 4.221795 3.104821 17 H 4.307241 4.620175 4.050936 3.967376 3.111880 18 H 9.247671 9.518862 9.256503 8.254772 6.922038 19 N 9.003161 8.879429 8.559714 7.282011 6.135886 20 H 8.851419 8.574887 8.257586 6.899255 5.866322 21 H 9.598872 9.578842 9.361114 8.122808 6.925493 22 C 5.269644 4.521578 3.358565 2.404885 2.347350 23 C 4.978971 3.822621 2.577001 1.551514 2.398058 24 O 6.074986 4.806548 3.735659 2.467004 3.187204 25 H 6.170053 4.745105 3.779033 2.662562 3.649663 26 H 5.233970 4.018021 2.627981 2.208087 3.275409 27 H 5.046041 4.503378 3.308542 2.836215 2.759729 28 H 6.359452 5.583546 4.387642 3.358780 3.304653 29 H 5.550394 4.925638 4.257449 2.878142 2.081096 30 H 3.964344 2.605496 2.143089 1.097354 2.064918 31 H 2.746724 2.096719 1.095861 2.174953 2.700009 32 H 3.447612 2.038435 1.095626 2.151441 3.376104 33 O 1.601174 2.542542 2.967904 3.424593 2.747882 34 H 2.166397 2.530529 2.741745 2.756881 1.839219 35 O 1.619857 2.586504 3.181396 4.467151 4.539606 36 H 2.141949 3.147975 3.940614 5.271700 5.395405 37 O 1.473428 2.556566 3.897289 4.674871 4.496743 6 7 8 9 10 6 C 0.000000 7 N 1.437687 0.000000 8 C 2.502193 1.380943 0.000000 9 N 2.992697 2.430782 1.356336 0.000000 10 C 4.287935 3.541738 2.221619 1.313261 0.000000 11 N 5.032705 3.958588 2.592023 2.362976 1.370229 12 C 4.896225 3.570787 2.438505 2.952589 2.511722 13 O 6.010731 4.630034 3.612731 4.159908 3.579412 14 C 3.603699 2.206182 1.391336 2.483019 2.746243 15 N 3.645073 2.254047 2.284994 3.606869 4.094708 16 C 2.559234 1.395828 2.212793 3.530648 4.392798 17 H 2.877070 2.167423 3.242637 4.512913 5.448998 18 H 6.032177 4.969679 3.604271 3.264351 2.072827 19 N 5.237830 4.740095 3.509249 2.323689 1.376872 20 H 5.041813 4.822111 3.771420 2.435876 2.000177 21 H 6.120291 5.536007 4.246815 3.170621 2.049414 22 C 1.530607 2.516721 3.663639 4.199479 5.453713 23 C 2.376152 3.693098 4.846896 5.199645 6.504502 24 O 2.949942 4.348756 5.231667 5.221216 6.478312 25 H 3.722019 5.153749 6.050931 5.994495 7.246846 26 H 3.340749 4.530114 5.758601 6.212104 7.506916 27 H 2.170048 2.679519 3.945080 4.762715 5.951979 28 H 2.197553 2.991309 3.858493 4.210505 5.377950 29 H 1.092966 2.037238 2.543638 2.491573 3.793085 30 H 3.039713 4.308391 5.314088 5.497944 6.766730 31 H 3.526541 4.171969 5.525144 6.367603 7.596762 32 H 4.336958 5.366403 6.662981 7.243696 8.532759 33 O 3.757848 3.683318 4.674854 5.614201 6.606364 34 H 2.885286 2.946277 3.941530 4.768648 5.826529 35 O 5.639306 5.816219 6.972839 7.949539 9.003068 36 H 6.557711 6.737345 7.855185 8.810245 9.838427 37 O 5.854336 6.089977 6.957495 7.629711 8.581551 11 12 13 14 15 11 N 0.000000 12 C 1.441552 0.000000 13 O 2.296541 1.216806 0.000000 14 C 2.351282 1.441389 2.424775 0.000000 15 N 3.705928 2.561549 3.142664 1.382116 0.000000 16 C 4.398541 3.546596 4.337285 2.128845 1.304466 17 H 5.476722 4.570634 5.261183 3.182174 2.120861 18 H 1.014085 2.064347 2.441389 3.259182 4.558548 19 N 2.343219 3.719379 4.633589 4.120090 5.470507 20 H 3.212875 4.498540 5.504466 4.650025 5.929144 21 H 2.561456 3.991089 4.717404 4.652089 6.026739 22 C 6.150088 5.914236 6.956616 4.590250 4.376552 23 C 7.345832 7.211638 8.292595 5.881586 5.665204 24 O 7.512254 7.642267 8.794491 6.446781 6.504832 25 H 8.322060 8.481925 9.643263 7.281378 7.319117 26 H 8.284097 8.048047 9.075667 6.681271 6.299178 27 H 6.438045 5.957669 6.880071 4.574896 4.045264 28 H 6.116711 6.000916 7.042796 4.806134 4.760587 29 H 4.781159 4.963532 6.152184 3.871226 4.266202 30 H 7.688007 7.670555 8.777478 6.407979 6.303866 31 H 8.074654 7.505557 8.369486 6.075697 5.322224 32 H 9.221953 8.857210 9.820791 7.449781 6.884080 33 O 6.834201 6.159431 6.886894 4.904987 4.190302 34 H 6.197184 5.679125 6.536594 4.398920 3.902993 35 O 9.219750 8.439894 9.069563 7.147980 6.199971 36 H 10.036878 9.251017 9.839289 8.000396 7.053772 37 O 8.924387 8.419520 9.126143 7.303615 6.746765 16 17 18 19 20 16 C 0.000000 17 H 1.081160 0.000000 18 H 5.356210 6.428014 0.000000 19 N 5.715008 6.751433 2.528649 0.000000 20 H 5.964602 6.940634 3.516387 1.012348 0.000000 21 H 6.411412 7.466327 2.390600 1.012116 1.694850 22 C 3.193384 3.143967 7.128168 6.361163 6.156786 23 C 4.410324 4.195821 8.328612 7.272288 6.890109 24 O 5.346387 5.346187 8.438153 6.995437 6.457757 25 H 6.130142 6.060874 9.244457 7.696927 7.083816 26 H 5.021065 4.607185 9.269895 8.307708 7.949063 27 H 2.838523 2.490127 7.418200 6.999768 6.919984 28 H 3.744390 3.853928 7.037283 6.171468 5.968848 29 H 3.383028 3.885092 5.730298 4.520214 4.175364 30 H 5.113439 4.962853 8.656552 7.428278 6.917789 31 H 4.084824 3.317047 9.084713 8.656220 8.472354 32 H 5.608757 4.978377 10.232332 9.414312 9.050351 33 O 3.352006 2.896012 7.776967 7.750349 7.723249 34 H 2.957837 2.730154 7.164236 6.917129 6.829273 35 O 5.313207 4.485719 10.166936 10.149025 10.075230 36 H 6.227407 5.415617 10.966031 10.968127 10.884352 37 O 5.983058 5.556445 9.809155 9.536250 9.352847 21 22 23 24 25 21 H 0.000000 22 C 7.306959 0.000000 23 C 8.208765 1.526388 0.000000 24 O 7.950011 2.367177 1.422249 0.000000 25 H 8.623193 3.221448 1.961173 0.970187 0.000000 26 H 9.254840 2.195307 1.099680 2.084970 2.351081 27 H 7.911441 1.094849 2.171522 3.303711 4.069300 28 H 7.158697 1.091929 2.181068 2.483947 3.430387 29 H 5.435399 2.181177 2.783102 2.806321 3.565218 30 H 8.236678 3.260892 2.188226 2.520792 2.383236 31 H 9.461254 3.206571 2.845657 4.203222 4.433573 32 H 10.247604 3.898109 2.806053 3.822186 3.652376 33 O 8.342366 4.438590 4.607795 5.738125 6.076962 34 H 7.551298 3.748811 3.942805 4.955037 5.336301 35 O 10.778078 5.784505 5.560093 6.832413 6.953627 36 H 11.561703 6.726795 6.417518 7.651818 7.697268 37 O 10.024765 6.531366 6.162054 7.098623 7.091303 26 27 28 29 30 26 H 0.000000 27 H 2.424659 0.000000 28 H 2.716829 1.780115 0.000000 29 H 3.850346 3.070061 2.455595 0.000000 30 H 2.835712 3.862222 4.070168 3.213940 0.000000 31 H 2.759729 2.805061 4.240191 4.456422 3.064873 32 H 2.493858 3.869409 4.812012 4.988957 2.490130 33 O 5.045410 4.157257 5.479894 4.602454 4.041300 34 H 4.550013 3.671550 4.767768 3.656758 3.347121 35 O 5.530917 5.278578 6.850194 6.560851 5.025360 36 H 6.350677 6.238109 7.796534 7.445714 5.715292 37 O 6.489290 6.420243 7.608055 6.467616 4.750419 31 32 33 34 35 31 H 0.000000 32 H 1.776022 0.000000 33 O 2.712946 3.996874 0.000000 34 H 2.680067 3.831518 0.985008 0.000000 35 O 2.802667 3.700074 2.456537 3.255412 0.000000 36 H 3.682231 4.319450 3.235655 4.064190 0.971348 37 O 4.165319 4.541149 2.669488 3.156153 2.604606 36 37 36 H 0.000000 37 O 2.594968 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.538390 -1.547301 -0.605225 2 8 0 3.783419 0.057192 -0.698305 3 6 0 3.321094 0.961498 0.311009 4 6 0 2.114245 1.743103 -0.200217 5 8 0 1.002963 0.848944 -0.429353 6 6 0 -0.174958 1.347352 0.246949 7 7 0 -1.034761 0.249293 0.596161 8 6 0 -2.311088 0.051817 0.107289 9 7 0 -2.936345 0.849695 -0.793873 10 6 0 -4.152887 0.440984 -1.072506 11 7 0 -4.719859 -0.675182 -0.515511 12 6 0 -4.108002 -1.562315 0.441933 13 8 0 -4.742060 -2.511441 0.863533 14 6 0 -2.773419 -1.101887 0.732616 15 7 0 -1.814170 -1.622719 1.580449 16 6 0 -0.801847 -0.806264 1.479274 17 1 0 0.149116 -0.926700 1.979345 18 1 0 -5.686440 -0.907267 -0.716072 19 7 0 -4.938385 1.183829 -1.925120 20 1 0 -4.413083 1.886487 -2.430271 21 1 0 -5.603717 0.682293 -2.499727 22 6 0 0.384750 2.157854 1.418517 23 6 0 1.605703 2.824062 0.789787 24 8 0 1.137298 3.986138 0.116758 25 1 0 1.880753 4.390744 -0.357406 26 1 0 2.371519 3.084464 1.534778 27 1 0 0.682443 1.492153 2.235165 28 1 0 -0.325493 2.893735 1.801065 29 1 0 -0.744190 1.979572 -0.439235 30 1 0 2.379794 2.203083 -1.160470 31 1 0 3.082828 0.434143 1.241621 32 1 0 4.142767 1.657955 0.511507 33 8 0 2.027049 -1.678702 -0.093031 34 1 0 1.471192 -0.929563 -0.409347 35 8 0 4.313844 -2.031581 0.731967 36 1 0 5.089403 -2.556319 0.473750 37 8 0 3.968780 -2.221415 -1.842692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3719195 0.1355799 0.1134260 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2238.0426485872 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000057 0.000010 -0.000045 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) = -1531.26060494 A.U. after 7 cycles NFock= 7 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 -0.000031814 0.000026688 -0.000039908 2 8 0.000005577 -0.000009373 0.000043037 3 6 -0.000028851 0.000006397 -0.000034172 4 6 -0.000009173 0.000009273 0.000002421 5 8 0.000011524 -0.000004706 -0.000010509 6 6 -0.000017504 -0.000014276 0.000000757 7 7 -0.000014221 0.000016617 -0.000005206 8 6 0.000010576 -0.000006940 -0.000003449 9 7 -0.000007057 -0.000005523 0.000008666 10 6 0.000014105 0.000011382 -0.000024121 11 7 0.000000981 0.000005526 -0.000002232 12 6 -0.000003927 0.000001515 0.000018679 13 8 -0.000002784 -0.000003545 -0.000001395 14 6 0.000003134 0.000003151 -0.000007961 15 7 -0.000002634 0.000006041 0.000003740 16 6 0.000013765 -0.000013887 0.000002139 17 1 -0.000008758 -0.000000321 -0.000001489 18 1 0.000003704 -0.000001603 -0.000000115 19 7 -0.000033723 -0.000005855 0.000016360 20 1 0.000012797 0.000004476 0.000000631 21 1 0.000007289 -0.000002728 0.000000293 22 6 0.000012911 0.000010871 -0.000001182 23 6 0.000009470 -0.000002326 0.000006490 24 8 -0.000000551 0.000000452 0.000001455 25 1 0.000002384 0.000001459 -0.000000550 26 1 -0.000002688 -0.000002094 -0.000004437 27 1 -0.000002015 -0.000002504 0.000000253 28 1 -0.000000488 0.000002425 0.000000014 29 1 -0.000000912 0.000003114 0.000001103 30 1 0.000001554 -0.000003957 0.000002806 31 1 0.000004579 0.000001298 0.000000831 32 1 0.000010422 0.000001425 0.000004315 33 8 0.000022559 -0.000023534 0.000015538 34 1 0.000004420 -0.000003885 0.000003074 35 8 -0.000003221 -0.000026110 0.000008759 36 1 0.000001711 0.000010554 -0.000001278 37 8 0.000016858 0.000010503 -0.000003356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043037 RMS 0.000012031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040015 RMS 0.000005978 Search for a local minimum. Step number 35 out of a maximum of 215 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.26D-07 DEPred=-8.33D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 4.88D-03 DXMaxT set to 6.66D-01 ITU= 0 0 0 1 1 1 1 1 1 1 -1 1 1 1 1 0 -1 -1 1 1 ITU= 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00284 0.00339 0.00647 0.00733 Eigenvalues --- 0.00859 0.00887 0.01139 0.01487 0.01516 Eigenvalues --- 0.01626 0.01639 0.01851 0.02012 0.02178 Eigenvalues --- 0.02220 0.02343 0.02478 0.03040 0.03267 Eigenvalues --- 0.03612 0.03991 0.04485 0.04544 0.04804 Eigenvalues --- 0.05057 0.05531 0.05638 0.05755 0.06120 Eigenvalues --- 0.06305 0.06744 0.07021 0.07609 0.08228 Eigenvalues --- 0.08606 0.09528 0.11584 0.12275 0.13446 Eigenvalues --- 0.13731 0.14031 0.14919 0.15397 0.15937 Eigenvalues --- 0.16020 0.16058 0.16117 0.16163 0.16978 Eigenvalues --- 0.17386 0.18396 0.20120 0.21278 0.21574 Eigenvalues --- 0.22371 0.23645 0.23853 0.23981 0.24976 Eigenvalues --- 0.25111 0.25203 0.25496 0.26180 0.27693 Eigenvalues --- 0.29018 0.29868 0.30660 0.31461 0.32125 Eigenvalues --- 0.34072 0.34102 0.34147 0.34320 0.34346 Eigenvalues --- 0.34364 0.34416 0.35251 0.35992 0.38315 Eigenvalues --- 0.39229 0.40017 0.40951 0.41834 0.43225 Eigenvalues --- 0.44168 0.45015 0.45303 0.46060 0.46838 Eigenvalues --- 0.47157 0.48787 0.49987 0.51182 0.51801 Eigenvalues --- 0.51881 0.52889 0.53285 0.53822 0.55892 Eigenvalues --- 0.59802 0.62163 0.78952 0.92988 1.27021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.59571957D-07. 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: 2.22033 -0.96372 -0.48616 0.22955 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00144458 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07225 0.00001 0.00009 -0.00001 0.00008 3.07232 R2 3.02578 0.00004 0.00000 0.00005 0.00006 3.02584 R3 3.06109 -0.00001 -0.00004 0.00002 -0.00002 3.06106 R4 2.78438 -0.00002 -0.00004 0.00000 -0.00004 2.78434 R5 2.70583 -0.00002 -0.00003 -0.00002 -0.00005 2.70578 R6 2.88376 -0.00000 -0.00006 0.00001 -0.00004 2.88372 R7 2.07088 0.00000 0.00002 -0.00001 0.00001 2.07089 R8 2.07043 0.00000 0.00001 0.00001 0.00001 2.07045 R9 2.72996 0.00000 0.00002 -0.00002 -0.00000 2.72996 R10 2.93194 0.00000 0.00010 -0.00003 0.00008 2.93201 R11 2.07370 -0.00000 -0.00001 0.00000 -0.00000 2.07370 R12 2.73410 -0.00000 0.00003 -0.00006 -0.00003 2.73407 R13 2.71683 -0.00000 -0.00005 0.00002 -0.00003 2.71681 R14 2.89243 0.00001 -0.00001 0.00005 0.00004 2.89246 R15 2.06541 0.00000 0.00001 -0.00000 0.00001 2.06542 R16 2.60960 0.00000 0.00000 -0.00001 -0.00000 2.60960 R17 2.63773 0.00000 0.00001 -0.00000 0.00001 2.63774 R18 2.56310 0.00001 -0.00003 0.00002 -0.00001 2.56309 R19 2.62924 -0.00000 0.00003 -0.00001 0.00002 2.62927 R20 2.48170 -0.00001 0.00003 -0.00002 0.00001 2.48171 R21 2.58936 -0.00001 -0.00004 0.00001 -0.00003 2.58933 R22 2.60191 0.00002 0.00001 0.00000 0.00002 2.60193 R23 2.72414 -0.00001 0.00019 -0.00010 0.00009 2.72423 R24 1.91634 0.00000 -0.00000 0.00000 0.00000 1.91634 R25 2.29943 0.00000 -0.00002 0.00001 -0.00001 2.29942 R26 2.72383 0.00000 -0.00003 0.00002 -0.00002 2.72381 R27 2.61182 -0.00000 0.00000 -0.00001 -0.00001 2.61181 R28 2.46508 -0.00000 0.00000 -0.00001 -0.00000 2.46508 R29 2.04310 -0.00000 -0.00001 0.00001 -0.00001 2.04309 R30 1.91306 -0.00000 0.00001 -0.00001 -0.00000 1.91306 R31 1.91262 -0.00000 -0.00000 -0.00001 -0.00001 1.91261 R32 2.88446 -0.00000 0.00001 -0.00001 -0.00000 2.88445 R33 2.06896 -0.00000 0.00001 -0.00001 0.00000 2.06897 R34 2.06345 -0.00000 0.00001 -0.00000 0.00000 2.06345 R35 2.68766 0.00000 -0.00000 0.00000 -0.00000 2.68766 R36 2.07809 -0.00000 -0.00001 0.00001 0.00000 2.07810 R37 1.83339 0.00000 0.00000 -0.00000 0.00000 1.83339 R38 1.86140 0.00000 -0.00000 -0.00001 -0.00001 1.86139 R39 1.83558 0.00000 -0.00001 0.00001 0.00000 1.83559 A1 1.81478 -0.00001 -0.00007 0.00003 -0.00004 1.81473 A2 1.84436 0.00001 0.00010 -0.00003 0.00008 1.84444 A3 1.93844 -0.00001 -0.00006 0.00001 -0.00005 1.93839 A4 1.73479 -0.00002 -0.00006 -0.00001 -0.00007 1.73472 A5 2.10229 0.00002 0.00005 0.00001 0.00006 2.10235 A6 2.00059 -0.00000 0.00005 -0.00001 0.00003 2.00063 A7 2.13445 -0.00002 -0.00029 0.00006 -0.00022 2.13422 A8 1.92057 -0.00000 0.00003 -0.00001 0.00002 1.92059 A9 1.94430 0.00000 -0.00000 0.00004 0.00004 1.94434 A10 1.86326 0.00001 0.00007 0.00005 0.00012 1.86337 A11 1.93801 0.00000 -0.00002 -0.00002 -0.00005 1.93796 A12 1.90586 -0.00001 -0.00002 -0.00004 -0.00006 1.90580 A13 1.88973 -0.00000 -0.00006 -0.00001 -0.00007 1.88966 A14 1.92248 -0.00000 0.00003 -0.00006 -0.00003 1.92245 A15 1.98482 -0.00000 -0.00018 0.00005 -0.00012 1.98470 A16 1.89280 0.00000 0.00012 -0.00003 0.00010 1.89290 A17 1.85490 0.00000 0.00004 0.00003 0.00007 1.85497 A18 1.88263 -0.00000 -0.00004 0.00002 -0.00001 1.88261 A19 1.92372 0.00000 0.00002 -0.00002 0.00001 1.92373 A20 1.91656 0.00000 -0.00007 -0.00002 -0.00008 1.91648 A21 1.91488 0.00000 0.00002 -0.00003 -0.00001 1.91487 A22 1.81573 -0.00000 -0.00003 -0.00002 -0.00005 1.81568 A23 1.90690 0.00000 0.00007 -0.00002 0.00006 1.90696 A24 2.02329 0.00000 -0.00003 0.00005 0.00002 2.02331 A25 1.85753 -0.00000 -0.00001 0.00002 0.00001 1.85754 A26 1.94410 -0.00000 -0.00001 -0.00001 -0.00002 1.94408 A27 2.18459 -0.00001 0.00002 -0.00002 0.00000 2.18459 A28 2.25424 0.00001 -0.00006 0.00004 -0.00001 2.25422 A29 1.84425 -0.00001 0.00003 -0.00002 0.00001 1.84426 A30 2.18604 -0.00000 -0.00001 -0.00001 -0.00001 2.18603 A31 1.84065 0.00000 -0.00002 0.00001 -0.00001 1.84064 A32 2.25650 0.00000 0.00002 -0.00000 0.00002 2.25652 A33 1.96593 -0.00000 0.00002 -0.00002 0.00000 1.96593 A34 2.15385 0.00000 -0.00003 0.00002 -0.00002 2.15383 A35 2.08513 0.00000 -0.00010 0.00005 -0.00005 2.08508 A36 2.04333 -0.00001 0.00013 -0.00007 0.00006 2.04339 A37 2.20888 0.00000 0.00002 -0.00001 0.00001 2.20889 A38 2.09489 0.00000 0.00011 -0.00003 0.00008 2.09497 A39 1.97695 -0.00000 -0.00011 0.00003 -0.00008 1.97687 A40 2.08171 -0.00000 -0.00008 0.00003 -0.00005 2.08166 A41 1.90748 0.00000 -0.00004 0.00003 -0.00001 1.90746 A42 2.29396 -0.00000 0.00012 -0.00006 0.00006 2.29403 A43 2.07363 -0.00001 0.00001 -0.00002 -0.00001 2.07362 A44 1.93644 -0.00000 -0.00001 0.00001 0.00000 1.93645 A45 2.27307 0.00001 0.00000 0.00001 0.00001 2.27307 A46 1.82882 0.00000 0.00003 -0.00002 0.00000 1.82882 A47 1.97457 0.00000 -0.00003 0.00003 -0.00000 1.97457 A48 2.12192 -0.00000 -0.00001 -0.00001 -0.00002 2.12190 A49 2.18584 -0.00000 0.00003 -0.00002 0.00002 2.18586 A50 1.96865 -0.00000 0.00011 -0.00003 0.00007 1.96872 A51 2.04793 0.00000 0.00007 -0.00000 0.00007 2.04800 A52 1.98423 0.00001 0.00020 -0.00002 0.00018 1.98441 A53 1.78067 0.00000 0.00004 -0.00001 0.00003 1.78070 A54 1.92665 -0.00000 -0.00005 -0.00001 -0.00006 1.92659 A55 1.96836 0.00000 -0.00001 0.00003 0.00002 1.96838 A56 1.93385 0.00000 0.00013 -0.00005 0.00008 1.93393 A57 1.95030 -0.00000 -0.00009 0.00002 -0.00007 1.95023 A58 1.90213 0.00000 -0.00002 0.00002 0.00000 1.90213 A59 1.79356 -0.00000 0.00003 -0.00002 0.00001 1.79357 A60 1.95547 0.00000 0.00008 -0.00003 0.00005 1.95553 A61 1.94873 -0.00000 -0.00009 0.00003 -0.00006 1.94867 A62 1.86304 -0.00000 -0.00000 0.00001 0.00000 1.86304 A63 1.96205 0.00000 0.00000 -0.00001 -0.00000 1.96205 A64 1.93527 0.00000 -0.00002 0.00001 -0.00000 1.93527 A65 1.89616 0.00000 0.00001 -0.00001 0.00000 1.89616 A66 1.94713 0.00001 0.00000 0.00004 0.00004 1.94718 A67 1.90105 0.00000 0.00007 -0.00001 0.00006 1.90112 D1 0.73685 0.00000 0.00158 0.00034 0.00192 0.73876 D2 -1.08105 0.00002 0.00163 0.00035 0.00198 -1.07907 D3 3.02259 0.00002 0.00154 0.00038 0.00192 3.02451 D4 0.54291 -0.00000 -0.00147 -0.00011 -0.00158 0.54133 D5 2.44302 0.00000 -0.00140 -0.00013 -0.00153 2.44149 D6 -1.64174 -0.00000 -0.00136 -0.00015 -0.00151 -1.64324 D7 -1.91808 0.00000 0.00058 0.00030 0.00088 -1.91720 D8 2.48884 0.00001 0.00065 0.00028 0.00093 2.48977 D9 0.22229 0.00000 0.00061 0.00028 0.00089 0.22318 D10 -1.85463 -0.00000 -0.00063 -0.00011 -0.00074 -1.85537 D11 0.30262 -0.00000 -0.00064 -0.00012 -0.00076 0.30186 D12 2.36238 0.00000 -0.00067 -0.00009 -0.00075 2.36163 D13 1.13490 -0.00000 -0.00031 -0.00018 -0.00050 1.13441 D14 -3.06841 -0.00000 -0.00036 -0.00015 -0.00051 -3.06892 D15 -0.92170 -0.00000 -0.00036 -0.00016 -0.00052 -0.92222 D16 -1.02600 -0.00000 -0.00032 -0.00021 -0.00052 -1.02653 D17 1.05387 -0.00000 -0.00037 -0.00018 -0.00054 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-0.00058 -0.47330 D36 1.60504 -0.00000 -0.00049 -0.00011 -0.00061 1.60443 D37 -2.03339 -0.00000 -0.00122 -0.00006 -0.00127 -2.03467 D38 1.12668 -0.00000 -0.00080 -0.00006 -0.00085 1.12583 D39 2.20031 -0.00000 -0.00117 -0.00005 -0.00122 2.19909 D40 -0.92280 -0.00000 -0.00075 -0.00005 -0.00080 -0.92360 D41 0.02774 -0.00000 -0.00113 -0.00008 -0.00121 0.02653 D42 -3.09537 -0.00000 -0.00071 -0.00008 -0.00079 -3.09616 D43 0.66966 0.00000 0.00012 0.00006 0.00018 0.66985 D44 -1.38650 -0.00000 -0.00003 0.00013 0.00010 -1.38641 D45 2.76436 -0.00000 0.00004 0.00009 0.00013 2.76449 D46 2.77347 0.00000 0.00011 0.00004 0.00015 2.77362 D47 0.71730 0.00000 -0.00005 0.00011 0.00007 0.71737 D48 -1.41503 0.00000 0.00002 0.00007 0.00010 -1.41493 D49 -1.38252 0.00000 0.00006 0.00010 0.00015 -1.38236 D50 2.84450 0.00000 -0.00010 0.00017 0.00007 2.84457 D51 0.71217 0.00000 -0.00002 0.00013 0.00010 0.71228 D52 0.02236 0.00000 0.00036 -0.00001 0.00034 0.02270 D53 -3.11810 0.00000 0.00040 -0.00008 0.00032 -3.11778 D54 -3.13412 0.00000 0.00002 -0.00001 0.00000 -3.13412 D55 0.00860 -0.00000 0.00006 -0.00008 -0.00002 0.00858 D56 3.12024 -0.00000 -0.00042 0.00008 -0.00034 3.11990 D57 -0.06362 -0.00001 -0.00058 0.00002 -0.00056 -0.06417 D58 -0.00566 0.00000 -0.00006 0.00008 0.00002 -0.00564 D59 3.09367 -0.00000 -0.00022 0.00002 -0.00020 3.09347 D60 -3.12665 -0.00000 -0.00016 0.00002 -0.00014 -3.12678 D61 0.01354 0.00000 -0.00022 0.00011 -0.00011 0.01343 D62 3.12257 0.00000 0.00017 -0.00001 0.00016 3.12273 D63 -0.00915 -0.00000 -0.00005 0.00007 0.00002 -0.00913 D64 -0.01783 -0.00000 0.00022 -0.00009 0.00013 -0.01770 D65 3.13364 -0.00000 0.00000 -0.00001 -0.00000 3.13363 D66 -0.00603 0.00000 0.00011 -0.00004 0.00007 -0.00596 D67 3.08909 0.00000 0.00010 -0.00005 0.00004 3.08913 D68 0.00423 -0.00000 -0.00002 -0.00005 -0.00007 0.00416 D69 3.06504 -0.00000 0.00031 -0.00018 0.00013 3.06517 D70 -3.09192 -0.00000 -0.00000 -0.00004 -0.00004 -3.09196 D71 -0.03111 -0.00000 0.00033 -0.00017 0.00015 -0.03096 D72 0.23033 -0.00001 0.00089 -0.00048 0.00041 0.23075 D73 2.58758 0.00000 0.00141 -0.00055 0.00086 2.58844 D74 -2.95483 -0.00001 0.00088 -0.00049 0.00039 -2.95444 D75 -0.59758 0.00000 0.00139 -0.00057 0.00083 -0.59675 D76 3.12640 0.00000 0.00017 -0.00006 0.00011 3.12652 D77 -0.00704 0.00000 0.00001 0.00007 0.00008 -0.00696 D78 0.06094 0.00000 -0.00015 0.00007 -0.00008 0.06086 D79 -3.07250 0.00000 -0.00031 0.00020 -0.00011 -3.07262 D80 0.01231 0.00000 -0.00009 -0.00001 -0.00010 0.01221 D81 -3.14136 0.00000 0.00017 -0.00011 0.00007 -3.14130 D82 -3.11979 -0.00000 -0.00028 0.00014 -0.00014 -3.11993 D83 0.00972 -0.00000 -0.00001 0.00004 0.00003 0.00974 D84 0.00572 0.00000 0.00001 -0.00002 -0.00001 0.00571 D85 -3.12454 0.00000 -0.00024 0.00007 -0.00017 -3.12470 D86 0.00005 -0.00000 0.00003 -0.00003 -0.00000 0.00004 D87 -3.09746 0.00000 0.00020 0.00002 0.00022 -3.09724 D88 -0.60696 0.00000 0.00029 -0.00000 0.00029 -0.60668 D89 1.45307 0.00000 0.00039 -0.00004 0.00035 1.45343 D90 -2.70451 0.00000 0.00037 -0.00002 0.00035 -2.70416 D91 1.44405 -0.00000 0.00031 -0.00004 0.00026 1.44431 D92 -2.77910 0.00000 0.00041 -0.00008 0.00033 -2.77877 D93 -0.65350 0.00000 0.00039 -0.00006 0.00033 -0.65317 D94 -2.71427 -0.00000 0.00032 -0.00004 0.00028 -2.71399 D95 -0.65423 0.00000 0.00042 -0.00007 0.00035 -0.65388 D96 1.47137 0.00000 0.00040 -0.00006 0.00034 1.47172 D97 -1.10761 -0.00000 0.00076 -0.00027 0.00049 -1.10712 D98 -3.05817 -0.00000 0.00068 -0.00023 0.00045 -3.05772 D99 1.08258 -0.00000 0.00069 -0.00024 0.00045 1.08303 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008164 0.001800 NO RMS Displacement 0.001445 0.001200 NO Predicted change in Energy=-7.778305D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.519867 -0.612767 0.728984 2 8 0 -0.090240 0.521598 1.811513 3 6 0 1.217467 0.567577 2.392844 4 6 0 1.162441 0.093261 3.842213 5 8 0 0.784684 -1.300078 3.895805 6 6 0 1.734290 -2.034765 4.703105 7 7 0 1.793062 -3.401082 4.259677 8 6 0 1.433646 -4.499000 5.016244 9 7 0 0.947909 -4.452523 6.281760 10 6 0 0.704074 -5.645473 6.773779 11 7 0 0.912912 -6.806273 6.076346 12 6 0 1.422221 -6.920920 4.732594 13 8 0 1.570652 -8.025769 4.244864 14 6 0 1.679906 -5.603730 4.207060 15 7 0 2.168129 -5.214200 2.974121 16 6 0 2.223975 -3.912326 3.034405 17 1 0 2.526424 -3.262735 2.224803 18 1 0 0.770195 -7.702702 6.528471 19 7 0 0.265107 -5.765400 8.073289 20 1 0 -0.032040 -4.882705 8.470022 21 1 0 -0.355849 -6.536102 8.284947 22 6 0 3.031263 -1.232475 4.572695 23 6 0 2.518745 0.205220 4.587350 24 8 0 2.349520 0.566010 5.952628 25 1 0 1.951688 1.449968 5.992785 26 1 0 3.204058 0.899923 4.080369 27 1 0 3.526116 -1.459273 3.622758 28 1 0 3.729319 -1.421365 5.390834 29 1 0 1.383863 -2.060459 5.738059 30 1 0 0.392004 0.671407 4.367908 31 1 0 1.934232 -0.024097 1.812241 32 1 0 1.537428 1.615169 2.368562 33 8 0 0.103007 -1.965120 1.318073 34 1 0 0.135239 -1.950151 2.302435 35 8 0 0.462886 -0.400368 -0.541049 36 1 0 -0.054155 -0.048006 -1.284036 37 8 0 -1.956783 -0.527322 0.414494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625802 0.000000 3 C 2.679548 1.431837 0.000000 4 C 3.608439 2.424134 1.525999 0.000000 5 O 3.493280 2.903147 2.436047 1.444633 0.000000 6 C 4.785075 4.269098 3.518038 2.365722 1.446807 7 N 5.058669 4.992769 4.423417 3.575246 2.358696 8 C 6.107342 6.148083 5.709567 4.747711 3.451035 9 N 6.908793 6.767772 6.355921 5.163484 3.956935 10 C 7.960258 7.955361 7.619589 6.460436 5.212647 11 N 8.307025 8.537728 8.248309 7.256527 5.923630 12 C 7.719676 8.137033 7.848180 7.075238 5.718438 13 O 8.466657 9.040864 8.797744 8.139251 6.780450 14 C 6.468827 6.811145 6.449050 5.732066 4.406781 15 N 5.782659 6.273058 5.888173 5.471209 4.252502 16 C 4.871419 5.148857 4.636182 4.221864 3.104418 17 H 4.305774 4.619405 4.051282 3.967262 3.110937 18 H 9.250162 9.519934 9.257482 8.255112 6.922769 19 N 9.005811 8.880453 8.560434 7.282246 6.136810 20 H 8.854040 8.575874 8.258264 6.899539 5.867344 21 H 9.602363 9.580554 9.362395 8.123518 6.926856 22 C 5.269600 4.521579 3.358837 2.404927 2.347311 23 C 4.978881 3.822586 2.576913 1.551555 2.398150 24 O 6.075308 4.806582 3.735453 2.467084 3.187714 25 H 6.170176 4.744931 3.778527 2.662429 3.649929 26 H 5.233320 4.017865 2.627687 2.208082 3.275277 27 H 5.045838 4.503608 3.309179 2.836456 2.759592 28 H 6.359423 5.583518 4.387850 3.358747 3.304648 29 H 5.550751 4.925216 4.257313 2.877806 2.081129 30 H 3.965146 2.605792 2.143139 1.097352 2.064905 31 H 2.746376 2.096728 1.095869 2.174907 2.700153 32 H 3.447373 2.038505 1.095634 2.151387 3.376056 33 O 1.601205 2.542556 2.968452 3.424998 2.748029 34 H 2.166451 2.530096 2.741960 2.757099 1.839348 35 O 1.619845 2.586603 3.180257 4.466098 4.538579 36 H 2.141983 3.147726 3.938961 5.270531 5.394635 37 O 1.473407 2.556536 3.897247 4.675889 4.498034 6 7 8 9 10 6 C 0.000000 7 N 1.437673 0.000000 8 C 2.502179 1.380941 0.000000 9 N 2.992675 2.430768 1.356330 0.000000 10 C 4.287919 3.541736 2.221622 1.313266 0.000000 11 N 5.032668 3.958570 2.592005 2.362955 1.370212 12 C 4.896199 3.570775 2.438500 2.952604 2.511759 13 O 6.010731 4.630056 3.612741 4.159909 3.579410 14 C 3.603682 2.206180 1.391348 2.483038 2.746276 15 N 3.645053 2.254047 2.285004 3.606878 4.094735 16 C 2.559216 1.395833 2.212802 3.530648 4.392814 17 H 2.877041 2.167412 3.242632 4.512894 5.448998 18 H 6.032159 4.969670 3.604262 3.264370 2.072857 19 N 5.237774 4.740072 3.509242 2.323669 1.376882 20 H 5.041860 4.822158 3.771479 2.435949 2.000231 21 H 6.120483 5.536151 4.246940 3.170779 2.049460 22 C 1.530626 2.516740 3.663237 4.198807 5.452993 23 C 2.376195 3.693155 4.846759 5.199339 6.504161 24 O 2.950229 4.348971 5.231632 5.220969 6.477986 25 H 3.722083 5.153786 6.050804 5.994204 7.246501 26 H 3.340721 4.530089 5.758350 6.211684 7.506436 27 H 2.170020 2.679509 3.944639 4.762037 5.951229 28 H 2.197584 2.991302 3.857755 4.209265 5.376591 29 H 1.092973 2.037235 2.543616 2.491513 3.793040 30 H 3.039318 4.308113 5.313988 5.497865 6.766725 31 H 3.527018 4.172996 5.526389 6.368704 7.598027 32 H 4.337149 5.366976 6.663636 7.244138 8.533307 33 O 3.758241 3.683925 4.676283 5.615979 6.608404 34 H 2.885713 2.946926 3.943000 4.770464 5.828541 35 O 5.638162 5.815550 6.973139 7.950216 9.004221 36 H 6.556798 6.737068 7.856108 8.811650 9.840474 37 O 5.855645 6.091408 6.960268 7.633429 8.585809 11 12 13 14 15 11 N 0.000000 12 C 1.441600 0.000000 13 O 2.296545 1.216801 0.000000 14 C 2.351302 1.441380 2.424797 0.000000 15 N 3.705951 2.561543 3.142720 1.382112 0.000000 16 C 4.398548 3.546589 4.337332 2.128844 1.304465 17 H 5.476721 4.570624 5.261239 3.182168 2.120865 18 H 1.014085 2.064339 2.441305 3.259173 4.558538 19 N 2.343256 3.719460 4.633634 4.120136 5.470542 20 H 3.212901 4.498618 5.504493 4.650106 5.929213 21 H 2.561379 3.991093 4.717286 4.652180 6.026837 22 C 6.149439 5.913797 6.956270 4.589959 4.376594 23 C 7.345532 7.211472 8.292488 5.881510 5.665293 24 O 7.511971 7.642152 8.794417 6.446789 6.505016 25 H 8.321752 8.481756 9.643133 7.281300 7.319175 26 H 8.283643 8.047728 9.075409 6.681062 6.299162 27 H 6.437340 5.957156 6.879661 4.574541 4.045286 28 H 6.115498 6.000091 7.042105 4.805579 4.760611 29 H 4.781107 4.963518 6.152190 3.871223 4.266206 30 H 7.688030 7.670578 8.777541 6.407956 6.303779 31 H 8.076113 7.507116 8.371177 6.077182 5.323706 32 H 9.222709 8.858145 9.821878 7.450696 6.885111 33 O 6.836218 6.161107 6.888509 4.906357 4.190912 34 H 6.199121 5.680716 6.538086 4.400253 3.903564 35 O 9.221066 8.440926 9.070769 7.148472 6.199778 36 H 10.039155 9.252917 9.841414 8.001573 7.054077 37 O 8.928434 8.422692 9.129142 7.306091 6.747844 16 17 18 19 20 16 C 0.000000 17 H 1.081157 0.000000 18 H 5.356204 6.428002 0.000000 19 N 5.715016 6.751421 2.528778 0.000000 20 H 5.964661 6.940664 3.516473 1.012346 0.000000 21 H 6.411543 7.466443 2.390426 1.012111 1.694942 22 C 3.193690 3.144744 7.127505 6.360282 6.156067 23 C 4.410523 4.196236 8.328301 7.271791 6.889748 24 O 5.346708 5.346706 8.437859 6.994908 6.457368 25 H 6.130282 6.061154 9.244147 7.696401 7.083405 26 H 5.021190 4.607606 9.269415 8.307068 7.948596 27 H 2.838874 2.491212 7.417458 6.998867 6.919273 28 H 3.744824 3.855043 7.036038 6.169843 5.967420 29 H 3.383038 3.885085 5.730292 4.520122 4.175342 30 H 5.113214 4.962471 8.656602 7.428219 6.917754 31 H 4.086069 3.318083 9.086186 8.657324 8.473391 32 H 5.609625 4.979229 10.233093 9.414643 9.050602 33 O 3.352001 2.894635 7.779026 7.752506 7.725343 34 H 2.957825 2.728858 7.166198 6.919230 6.831324 35 O 5.312170 4.483444 10.168414 10.150345 10.076492 36 H 6.226699 5.413485 10.968555 10.970418 10.886527 37 O 5.983387 5.555073 9.813419 9.541037 9.357645 21 22 23 24 25 21 H 0.000000 22 C 7.306285 0.000000 23 C 8.208589 1.526387 0.000000 24 O 7.949763 2.367179 1.422249 0.000000 25 H 8.622996 3.221435 1.961173 0.970188 0.000000 26 H 9.254507 2.195305 1.099681 2.084967 2.351237 27 H 7.910743 1.094851 2.171583 3.303702 4.069341 28 H 7.157166 1.091931 2.181021 2.483771 3.430287 29 H 5.435496 2.181183 2.783054 2.806577 3.565166 30 H 8.237152 3.260735 2.188267 2.520777 2.383065 31 H 9.462907 3.206830 2.845254 4.202796 4.432846 32 H 10.248479 3.898566 2.806057 3.821748 3.651560 33 O 8.345164 4.438920 4.608073 5.738688 6.077284 34 H 7.553976 3.749146 3.943039 4.955605 5.336570 35 O 10.780341 5.782676 5.558216 6.830894 6.952069 36 H 11.565113 6.724885 6.415381 7.650097 7.695418 37 O 10.030575 6.532111 6.162766 7.100038 7.092471 26 27 28 29 30 26 H 0.000000 27 H 2.424652 0.000000 28 H 2.716909 1.780119 0.000000 29 H 3.850313 3.070045 2.455641 0.000000 30 H 2.835939 3.862345 4.069858 3.213128 0.000000 31 H 2.758745 2.805672 4.240404 4.456649 3.064902 32 H 2.493896 3.870410 4.812385 4.988720 2.489993 33 O 5.045322 4.157539 5.480255 4.602821 4.041817 34 H 4.549904 3.671820 4.768148 3.657149 3.347338 35 O 5.528317 5.276547 6.848303 6.559824 5.025095 36 H 6.347548 6.235916 7.794529 7.444977 5.714988 37 O 6.489218 6.420566 7.608878 6.469216 4.752181 31 32 33 34 35 31 H 0.000000 32 H 1.775989 0.000000 33 O 2.713882 3.997444 0.000000 34 H 2.680737 3.831711 0.985003 0.000000 35 O 2.800788 3.699036 2.456480 3.254932 0.000000 36 H 3.679836 4.317495 3.235892 4.064087 0.971350 37 O 4.164964 4.540722 2.669541 3.156789 2.604607 36 37 36 H 0.000000 37 O 2.595138 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.539932 -1.546470 -0.605022 2 8 0 3.783453 0.058237 -0.699084 3 6 0 3.321184 0.962338 0.310404 4 6 0 2.113737 1.743356 -0.200240 5 8 0 1.002992 0.848548 -0.429436 6 6 0 -0.175239 1.346470 0.246652 7 7 0 -1.034889 0.248111 0.595240 8 6 0 -2.311554 0.051266 0.107002 9 7 0 -2.937191 0.849967 -0.793159 10 6 0 -4.153933 0.441636 -1.071496 11 7 0 -4.720752 -0.674873 -0.515073 12 6 0 -4.108482 -1.562904 0.441346 13 8 0 -4.742463 -2.512311 0.862415 14 6 0 -2.773710 -1.102854 0.731715 15 7 0 -1.814042 -1.624517 1.578557 16 6 0 -0.801631 -0.808172 1.477399 17 1 0 0.149684 -0.929260 1.976637 18 1 0 -5.687427 -0.906808 -0.715359 19 7 0 -4.939727 1.185309 -1.923129 20 1 0 -4.414550 1.888056 -2.428282 21 1 0 -5.605971 0.684485 -2.497292 22 6 0 0.383998 2.156703 1.418656 23 6 0 1.604851 2.823585 0.790449 24 8 0 1.136258 3.986039 0.118205 25 1 0 1.879573 4.390891 -0.355972 26 1 0 2.370578 3.083620 1.535661 27 1 0 0.681667 1.490726 2.235091 28 1 0 -0.326527 2.892239 1.801350 29 1 0 -0.744427 1.978824 -0.439454 30 1 0 2.378679 2.203924 -1.160377 31 1 0 3.083580 0.434927 1.241162 32 1 0 4.142558 1.659249 0.510588 33 8 0 2.028215 -1.678930 -0.094119 34 1 0 1.472238 -0.929834 -0.410310 35 8 0 4.314504 -2.029072 0.733273 36 1 0 5.091289 -2.552579 0.476240 37 8 0 3.972163 -2.221003 -1.841594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3720598 0.1355391 0.1133898 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2237.9815245742 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000159 0.000017 -0.000092 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) = -1531.26060503 A.U. after 7 cycles NFock= 7 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 -0.000019958 0.000016384 -0.000003714 2 8 0.000005042 -0.000017088 0.000010961 3 6 -0.000010625 0.000002953 -0.000020123 4 6 -0.000001219 0.000003669 0.000006738 5 8 0.000016878 -0.000003489 -0.000008018 6 6 -0.000014792 -0.000000641 0.000003370 7 7 -0.000013398 0.000005385 -0.000009234 8 6 0.000008917 -0.000005598 -0.000008107 9 7 -0.000013105 -0.000003912 0.000005948 10 6 0.000013686 0.000016968 0.000000913 11 7 0.000006953 -0.000006124 -0.000021381 12 6 -0.000009367 0.000008049 0.000041596 13 8 0.000000664 -0.000005353 -0.000006893 14 6 0.000002281 0.000001916 -0.000003668 15 7 -0.000010112 0.000004187 0.000000004 16 6 0.000014252 -0.000008579 0.000004456 17 1 -0.000001208 0.000001966 -0.000002104 18 1 0.000001806 0.000001180 0.000003681 19 7 -0.000020415 -0.000012182 -0.000008140 20 1 0.000012237 -0.000001208 0.000002497 21 1 0.000001335 0.000006723 0.000001409 22 6 0.000013510 0.000003372 0.000000353 23 6 -0.000004308 -0.000006249 0.000004743 24 8 -0.000007469 0.000000358 -0.000000084 25 1 0.000005585 0.000002492 -0.000000373 26 1 -0.000000992 -0.000001350 -0.000002662 27 1 -0.000003041 0.000001101 -0.000000934 28 1 -0.000000807 -0.000000592 -0.000001035 29 1 0.000000932 0.000002782 0.000001137 30 1 0.000001504 0.000001085 0.000002904 31 1 -0.000000420 0.000000718 0.000000223 32 1 0.000003948 0.000001531 0.000000404 33 8 0.000011331 -0.000006005 0.000014129 34 1 0.000002294 -0.000003130 0.000001618 35 8 0.000006201 -0.000013216 -0.000004227 36 1 -0.000000382 0.000009160 -0.000000496 37 8 0.000002264 0.000002736 -0.000005895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041596 RMS 0.000008724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025878 RMS 0.000004444 Search for a local minimum. Step number 36 out of a maximum of 215 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -9.39D-08 DEPred=-7.78D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.47D-03 DXMaxT set to 6.66D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 -1 1 1 1 1 0 -1 -1 1 ITU= 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00239 0.00320 0.00651 0.00732 Eigenvalues --- 0.00810 0.00904 0.01137 0.01398 0.01520 Eigenvalues --- 0.01609 0.01641 0.01860 0.02014 0.02177 Eigenvalues --- 0.02251 0.02347 0.02482 0.02831 0.03248 Eigenvalues --- 0.03613 0.04022 0.04501 0.04595 0.04785 Eigenvalues --- 0.05051 0.05532 0.05616 0.05756 0.06048 Eigenvalues --- 0.06305 0.06746 0.07027 0.07611 0.08219 Eigenvalues --- 0.08615 0.09542 0.11564 0.12231 0.13498 Eigenvalues --- 0.13758 0.14069 0.15144 0.15286 0.15899 Eigenvalues --- 0.16015 0.16031 0.16116 0.16189 0.16978 Eigenvalues --- 0.17450 0.18752 0.20106 0.21183 0.21851 Eigenvalues --- 0.22268 0.23750 0.23929 0.24199 0.24962 Eigenvalues --- 0.25115 0.25229 0.25552 0.25957 0.27620 Eigenvalues --- 0.29006 0.29701 0.30685 0.31330 0.32271 Eigenvalues --- 0.34062 0.34099 0.34149 0.34318 0.34332 Eigenvalues --- 0.34363 0.34430 0.35198 0.36005 0.38320 Eigenvalues --- 0.39178 0.39975 0.41142 0.41777 0.42899 Eigenvalues --- 0.44042 0.45015 0.45303 0.46103 0.47095 Eigenvalues --- 0.47144 0.48843 0.49984 0.50843 0.51772 Eigenvalues --- 0.52188 0.52898 0.53220 0.53904 0.54931 Eigenvalues --- 0.59786 0.62344 0.78861 0.93057 1.27157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.04621489D-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: 1.88587 -1.34789 0.46202 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082372 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07232 -0.00001 0.00004 -0.00001 0.00003 3.07235 R2 3.02584 0.00002 0.00006 -0.00002 0.00004 3.02588 R3 3.06106 0.00001 -0.00002 0.00001 -0.00000 3.06106 R4 2.78434 -0.00000 -0.00002 0.00001 -0.00002 2.78432 R5 2.70578 -0.00001 -0.00005 -0.00002 -0.00007 2.70571 R6 2.88372 0.00000 -0.00002 0.00002 0.00000 2.88372 R7 2.07089 -0.00000 0.00001 0.00000 0.00001 2.07090 R8 2.07045 0.00000 0.00001 0.00000 0.00002 2.07046 R9 2.72996 -0.00000 -0.00000 -0.00001 -0.00001 2.72995 R10 2.93201 -0.00000 0.00004 -0.00001 0.00004 2.93205 R11 2.07370 0.00000 -0.00000 0.00000 0.00000 2.07370 R12 2.73407 -0.00001 -0.00004 -0.00001 -0.00005 2.73402 R13 2.71681 0.00000 -0.00001 0.00000 -0.00001 2.71680 R14 2.89246 0.00001 0.00004 -0.00002 0.00002 2.89249 R15 2.06542 0.00000 0.00001 0.00000 0.00001 2.06543 R16 2.60960 0.00000 -0.00001 0.00000 -0.00000 2.60960 R17 2.63774 0.00000 0.00001 -0.00001 -0.00000 2.63774 R18 2.56309 0.00001 0.00001 0.00001 0.00002 2.56311 R19 2.62927 -0.00001 0.00001 -0.00001 -0.00001 2.62926 R20 2.48171 -0.00001 -0.00001 -0.00001 -0.00002 2.48170 R21 2.58933 -0.00000 -0.00002 0.00002 0.00001 2.58933 R22 2.60193 -0.00000 0.00002 -0.00000 0.00002 2.60195 R23 2.72423 -0.00003 0.00001 -0.00006 -0.00005 2.72418 R24 1.91634 0.00000 0.00000 -0.00000 0.00000 1.91634 R25 2.29942 0.00001 -0.00000 0.00001 0.00001 2.29943 R26 2.72381 0.00000 0.00000 0.00002 0.00002 2.72383 R27 2.61181 -0.00000 -0.00001 0.00000 -0.00001 2.61181 R28 2.46508 -0.00000 -0.00000 0.00001 0.00001 2.46509 R29 2.04309 0.00000 -0.00000 0.00001 0.00000 2.04310 R30 1.91306 -0.00000 -0.00000 0.00000 -0.00000 1.91305 R31 1.91261 -0.00001 -0.00000 0.00000 -0.00000 1.91261 R32 2.88445 0.00000 -0.00001 0.00001 0.00000 2.88446 R33 2.06897 -0.00000 -0.00000 0.00000 0.00000 2.06897 R34 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R35 2.68766 0.00000 0.00000 0.00000 0.00001 2.68767 R36 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07809 R37 1.83339 -0.00000 0.00000 0.00000 0.00000 1.83339 R38 1.86139 0.00000 -0.00000 -0.00000 -0.00000 1.86138 R39 1.83559 0.00000 0.00001 -0.00000 0.00001 1.83559 A1 1.81473 -0.00001 -0.00002 -0.00003 -0.00005 1.81469 A2 1.84444 0.00000 0.00005 0.00000 0.00005 1.84449 A3 1.93839 0.00000 -0.00004 0.00001 -0.00003 1.93835 A4 1.73472 0.00000 -0.00007 -0.00002 -0.00008 1.73464 A5 2.10235 0.00001 0.00006 0.00002 0.00008 2.10243 A6 2.00063 -0.00000 0.00001 0.00002 0.00003 2.00066 A7 2.13422 -0.00001 -0.00009 -0.00000 -0.00009 2.13413 A8 1.92059 -0.00001 0.00002 -0.00001 0.00001 1.92060 A9 1.94434 0.00000 0.00004 -0.00003 0.00001 1.94435 A10 1.86337 0.00001 0.00009 -0.00002 0.00007 1.86345 A11 1.93796 0.00000 -0.00003 0.00002 -0.00001 1.93795 A12 1.90580 0.00000 -0.00007 0.00002 -0.00004 1.90576 A13 1.88966 -0.00000 -0.00005 0.00001 -0.00004 1.88962 A14 1.92245 -0.00001 -0.00002 -0.00003 -0.00005 1.92240 A15 1.98470 0.00001 -0.00006 0.00003 -0.00004 1.98466 A16 1.89290 -0.00000 0.00005 0.00003 0.00008 1.89297 A17 1.85497 -0.00000 0.00004 -0.00004 0.00001 1.85498 A18 1.88261 0.00000 -0.00001 0.00002 0.00002 1.88263 A19 1.92373 -0.00000 0.00000 -0.00002 -0.00002 1.92371 A20 1.91648 0.00000 -0.00005 0.00002 -0.00003 1.91645 A21 1.91487 -0.00000 -0.00001 -0.00001 -0.00002 1.91485 A22 1.81568 -0.00000 -0.00004 -0.00001 -0.00005 1.81563 A23 1.90696 0.00000 0.00003 0.00005 0.00008 1.90704 A24 2.02331 0.00000 0.00002 -0.00002 0.00000 2.02331 A25 1.85754 0.00000 0.00001 0.00001 0.00001 1.85755 A26 1.94408 -0.00000 -0.00001 -0.00000 -0.00002 1.94406 A27 2.18459 -0.00001 -0.00001 0.00000 -0.00001 2.18458 A28 2.25422 0.00001 0.00001 -0.00002 -0.00000 2.25422 A29 1.84426 -0.00000 -0.00000 0.00001 0.00001 1.84427 A30 2.18603 -0.00000 -0.00001 0.00001 0.00000 2.18603 A31 1.84064 0.00000 -0.00000 0.00001 0.00000 1.84064 A32 2.25652 -0.00000 0.00001 -0.00002 -0.00001 2.25652 A33 1.96593 -0.00000 -0.00000 0.00000 -0.00000 1.96593 A34 2.15383 0.00000 0.00000 0.00001 0.00001 2.15384 A35 2.08508 0.00001 -0.00000 0.00003 0.00003 2.08511 A36 2.04339 -0.00001 0.00000 -0.00003 -0.00003 2.04336 A37 2.20889 0.00000 0.00000 -0.00001 -0.00000 2.20889 A38 2.09497 -0.00000 0.00003 -0.00003 -0.00001 2.09496 A39 1.97687 0.00000 -0.00003 0.00004 0.00001 1.97688 A40 2.08166 0.00000 -0.00002 0.00003 0.00001 2.08167 A41 1.90746 0.00000 0.00000 0.00001 0.00001 1.90748 A42 2.29403 -0.00001 0.00001 -0.00004 -0.00002 2.29400 A43 2.07362 -0.00000 -0.00001 0.00000 -0.00001 2.07361 A44 1.93645 -0.00000 0.00001 -0.00001 -0.00001 1.93644 A45 2.27307 0.00000 0.00001 0.00001 0.00002 2.27309 A46 1.82882 0.00000 -0.00000 0.00002 0.00002 1.82884 A47 1.97457 -0.00000 0.00001 -0.00002 -0.00002 1.97455 A48 2.12190 -0.00000 -0.00002 0.00001 -0.00001 2.12189 A49 2.18586 0.00000 0.00001 0.00002 0.00002 2.18588 A50 1.96872 0.00000 0.00001 -0.00001 0.00000 1.96872 A51 2.04800 0.00001 0.00002 -0.00001 0.00001 2.04802 A52 1.98441 0.00000 0.00009 -0.00004 0.00005 1.98445 A53 1.78070 -0.00000 0.00001 -0.00003 -0.00001 1.78069 A54 1.92659 -0.00000 -0.00005 -0.00001 -0.00006 1.92653 A55 1.96838 0.00000 0.00002 0.00001 0.00003 1.96840 A56 1.93393 -0.00000 0.00004 -0.00001 0.00002 1.93396 A57 1.95023 0.00000 -0.00003 0.00003 0.00000 1.95023 A58 1.90213 0.00000 0.00001 0.00001 0.00002 1.90215 A59 1.79357 0.00000 0.00000 0.00003 0.00003 1.79360 A60 1.95553 -0.00000 0.00002 -0.00001 0.00002 1.95555 A61 1.94867 0.00000 -0.00003 -0.00001 -0.00004 1.94863 A62 1.86304 0.00000 0.00001 0.00002 0.00003 1.86307 A63 1.96205 -0.00000 -0.00000 -0.00002 -0.00002 1.96203 A64 1.93527 0.00000 0.00000 -0.00001 -0.00001 1.93526 A65 1.89616 0.00000 -0.00000 0.00000 0.00000 1.89616 A66 1.94718 0.00001 0.00003 -0.00000 0.00002 1.94720 A67 1.90112 -0.00000 0.00004 -0.00001 0.00003 1.90114 D1 0.73876 0.00000 0.00101 0.00005 0.00106 0.73982 D2 -1.07907 0.00001 0.00107 0.00008 0.00115 -1.07792 D3 3.02451 0.00001 0.00104 0.00005 0.00109 3.02560 D4 0.54133 0.00000 -0.00078 -0.00013 -0.00091 0.54042 D5 2.44149 -0.00000 -0.00075 -0.00014 -0.00089 2.44060 D6 -1.64324 0.00000 -0.00075 -0.00013 -0.00087 -1.64412 D7 -1.91720 -0.00000 0.00066 0.00028 0.00094 -1.91626 D8 2.48977 0.00001 0.00068 0.00032 0.00100 2.49077 D9 0.22318 0.00000 0.00065 0.00030 0.00095 0.22413 D10 -1.85537 0.00001 -0.00034 -0.00005 -0.00040 -1.85576 D11 0.30186 0.00000 -0.00034 -0.00006 -0.00040 0.30146 D12 2.36163 0.00000 -0.00033 -0.00007 -0.00040 2.36123 D13 1.13441 -0.00000 -0.00033 0.00003 -0.00030 1.13411 D14 -3.06892 -0.00000 -0.00033 -0.00002 -0.00035 -3.06927 D15 -0.92222 -0.00000 -0.00034 -0.00001 -0.00034 -0.92256 D16 -1.02653 0.00000 -0.00037 0.00006 -0.00032 -1.02685 D17 1.05333 -0.00000 -0.00037 0.00001 -0.00036 1.05296 D18 -3.08316 0.00000 -0.00038 0.00002 -0.00036 -3.08352 D19 -3.10889 0.00000 -0.00025 0.00002 -0.00023 -3.10912 D20 -1.02903 -0.00000 -0.00025 -0.00003 -0.00028 -1.02931 D21 1.11767 0.00000 -0.00026 -0.00002 -0.00027 1.11740 D22 2.23924 0.00001 0.00043 0.00007 0.00049 2.23974 D23 0.08193 0.00000 0.00049 0.00007 0.00056 0.08249 D24 -1.98097 0.00000 0.00047 0.00010 0.00057 -1.98040 D25 -1.77683 0.00001 -0.00035 0.00000 -0.00035 -1.77718 D26 2.51263 0.00000 -0.00037 -0.00004 -0.00041 2.51223 D27 0.32986 0.00000 -0.00037 -0.00001 -0.00038 0.32948 D28 0.34110 -0.00000 -0.00039 -0.00004 -0.00042 0.34068 D29 -1.65262 -0.00000 -0.00040 -0.00008 -0.00048 -1.65310 D30 2.44779 -0.00000 -0.00040 -0.00005 -0.00045 2.44734 D31 2.37663 0.00000 -0.00037 -0.00004 -0.00041 2.37622 D32 0.38291 -0.00000 -0.00039 -0.00008 -0.00047 0.38244 D33 -1.79986 -0.00000 -0.00039 -0.00005 -0.00044 -1.80030 D34 -2.64851 -0.00000 -0.00039 -0.00004 -0.00042 -2.64893 D35 -0.47330 -0.00000 -0.00039 -0.00008 -0.00046 -0.47376 D36 1.60443 -0.00000 -0.00041 -0.00007 -0.00047 1.60396 D37 -2.03467 -0.00000 -0.00092 0.00011 -0.00081 -2.03548 D38 1.12583 0.00000 -0.00057 0.00017 -0.00040 1.12543 D39 2.19909 -0.00000 -0.00088 0.00015 -0.00073 2.19836 D40 -0.92360 0.00000 -0.00053 0.00021 -0.00032 -0.92392 D41 0.02653 -0.00000 -0.00088 0.00017 -0.00072 0.02581 D42 -3.09616 0.00000 -0.00053 0.00022 -0.00031 -3.09647 D43 0.66985 -0.00000 0.00014 0.00004 0.00017 0.67002 D44 -1.38641 0.00000 0.00011 0.00007 0.00018 -1.38623 D45 2.76449 0.00000 0.00011 0.00006 0.00018 2.76466 D46 2.77362 -0.00000 0.00012 -0.00000 0.00011 2.77373 D47 0.71737 0.00000 0.00008 0.00003 0.00012 0.71749 D48 -1.41493 0.00000 0.00009 0.00003 0.00012 -1.41481 D49 -1.38236 -0.00000 0.00013 -0.00001 0.00012 -1.38225 D50 2.84457 0.00000 0.00010 0.00002 0.00012 2.84469 D51 0.71228 0.00000 0.00011 0.00002 0.00012 0.71240 D52 0.02270 0.00000 0.00028 0.00004 0.00033 0.02303 D53 -3.11778 0.00000 0.00024 0.00005 0.00029 -3.11750 D54 -3.13412 -0.00000 -0.00000 0.00000 0.00000 -3.13411 D55 0.00858 -0.00000 -0.00005 0.00001 -0.00004 0.00854 D56 3.11990 0.00000 -0.00025 -0.00001 -0.00026 3.11964 D57 -0.06417 -0.00000 -0.00043 0.00000 -0.00043 -0.06460 D58 -0.00564 0.00000 0.00005 0.00004 0.00009 -0.00556 D59 3.09347 -0.00000 -0.00013 0.00004 -0.00008 3.09339 D60 -3.12678 0.00000 -0.00007 0.00006 -0.00001 -3.12679 D61 0.01343 0.00000 -0.00001 0.00005 0.00004 0.01347 D62 3.12273 -0.00000 0.00008 -0.00007 0.00001 3.12273 D63 -0.00913 -0.00000 0.00003 -0.00005 -0.00002 -0.00914 D64 -0.01770 -0.00000 0.00003 -0.00006 -0.00003 -0.01774 D65 3.13363 -0.00000 -0.00002 -0.00004 -0.00006 3.13357 D66 -0.00596 -0.00000 0.00004 -0.00006 -0.00002 -0.00598 D67 3.08913 0.00000 -0.00003 0.00011 0.00008 3.08921 D68 0.00416 0.00000 -0.00009 0.00008 -0.00001 0.00415 D69 3.06517 -0.00000 -0.00006 -0.00000 -0.00006 3.06511 D70 -3.09196 -0.00000 -0.00003 -0.00008 -0.00011 -3.09207 D71 -0.03096 -0.00000 0.00001 -0.00017 -0.00016 -0.03112 D72 0.23075 -0.00001 0.00002 -0.00037 -0.00035 0.23040 D73 2.58844 -0.00000 0.00020 -0.00046 -0.00026 2.58818 D74 -2.95444 -0.00001 -0.00004 -0.00022 -0.00025 -2.95470 D75 -0.59675 -0.00000 0.00014 -0.00030 -0.00017 -0.59692 D76 3.12652 0.00000 0.00006 0.00003 0.00009 3.12660 D77 -0.00696 -0.00000 0.00010 -0.00008 0.00001 -0.00694 D78 0.06086 0.00000 0.00002 0.00012 0.00014 0.06099 D79 -3.07262 0.00000 0.00006 0.00000 0.00007 -3.07255 D80 0.01221 0.00000 -0.00006 0.00007 0.00000 0.01222 D81 -3.14130 0.00000 -0.00001 0.00004 0.00004 -3.14126 D82 -3.11993 -0.00000 -0.00002 -0.00006 -0.00008 -3.12001 D83 0.00974 -0.00000 0.00004 -0.00009 -0.00005 0.00969 D84 0.00571 0.00000 -0.00000 0.00007 0.00007 0.00577 D85 -3.12470 0.00000 -0.00006 0.00009 0.00004 -3.12467 D86 0.00004 -0.00000 -0.00003 -0.00006 -0.00010 -0.00005 D87 -3.09724 -0.00000 0.00016 -0.00007 0.00008 -3.09716 D88 -0.60668 0.00000 0.00016 -0.00001 0.00016 -0.60652 D89 1.45343 0.00000 0.00020 0.00001 0.00020 1.45363 D90 -2.70416 0.00000 0.00020 -0.00000 0.00020 -2.70396 D91 1.44431 -0.00000 0.00013 -0.00004 0.00009 1.44440 D92 -2.77877 -0.00000 0.00016 -0.00003 0.00014 -2.77864 D93 -0.65317 -0.00000 0.00017 -0.00004 0.00013 -0.65304 D94 -2.71399 0.00000 0.00015 -0.00002 0.00013 -2.71385 D95 -0.65388 0.00000 0.00018 -0.00000 0.00018 -0.65370 D96 1.47172 0.00000 0.00019 -0.00001 0.00018 1.47189 D97 -1.10712 -0.00000 0.00011 -0.00023 -0.00012 -1.10724 D98 -3.05772 -0.00000 0.00009 -0.00028 -0.00018 -3.05790 D99 1.08303 -0.00000 0.00009 -0.00026 -0.00017 1.08286 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004508 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-2.823816D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.519516 -0.612179 0.728277 2 8 0 -0.090592 0.521732 1.811586 3 6 0 1.217045 0.567936 2.392972 4 6 0 1.162124 0.093154 3.842193 5 8 0 0.784404 -1.300208 3.895296 6 6 0 1.733705 -2.034991 4.702820 7 7 0 1.792320 -3.401335 4.259468 8 6 0 1.433406 -4.499212 5.016330 9 7 0 0.948040 -4.452643 6.281996 10 6 0 0.704641 -5.645564 6.774279 11 7 0 0.913520 -6.806435 6.076971 12 6 0 1.422406 -6.921180 4.733093 13 8 0 1.570854 -8.026070 4.245447 14 6 0 1.679637 -5.604017 4.207246 15 7 0 2.167335 -5.214568 2.974078 16 6 0 2.222984 -3.912672 3.034147 17 1 0 2.524950 -3.263127 2.224325 18 1 0 0.771203 -7.702818 6.529312 19 7 0 0.266000 -5.765417 8.073919 20 1 0 -0.030997 -4.882691 8.470694 21 1 0 -0.354877 -6.536119 8.285799 22 6 0 3.030830 -1.232902 4.572533 23 6 0 2.518528 0.204871 4.587223 24 8 0 2.349515 0.565754 5.952506 25 1 0 1.951972 1.449843 5.992668 26 1 0 3.203901 0.899441 4.080142 27 1 0 3.525658 -1.459776 3.622600 28 1 0 3.728820 -1.421931 5.390695 29 1 0 1.383154 -2.060566 5.737740 30 1 0 0.391749 0.671098 4.368205 31 1 0 1.934029 -0.023334 1.812220 32 1 0 1.536751 1.615623 2.369064 33 8 0 0.102695 -1.964827 1.317446 34 1 0 0.134883 -1.949871 2.301807 35 8 0 0.464366 -0.399626 -0.540853 36 1 0 -0.051770 -0.046105 -1.283924 37 8 0 -1.956145 -0.526317 0.412635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625819 0.000000 3 C 2.679463 1.431802 0.000000 4 C 3.608584 2.424116 1.526000 0.000000 5 O 3.493365 2.902917 2.436004 1.444628 0.000000 6 C 4.785227 4.268973 3.518177 2.365668 1.446781 7 N 5.058981 4.992788 4.423783 3.575293 2.358654 8 C 6.108219 6.148401 5.710062 4.747844 3.451312 9 N 6.909898 6.768141 6.356342 5.163598 3.957394 10 C 7.961637 7.955894 7.620105 6.460596 5.213159 11 N 8.308485 8.538370 8.248958 7.256746 5.924096 12 C 7.720953 8.137647 7.848898 7.075474 5.718766 13 O 8.467935 9.041515 8.798510 8.139501 6.780732 14 C 6.469772 6.811585 6.449696 5.732263 4.406986 15 N 5.783146 6.273337 5.888810 5.471379 4.252453 16 C 4.871509 5.148905 4.636687 4.221967 3.104200 17 H 4.305167 4.619152 4.051678 3.967293 3.110417 18 H 9.251764 9.520654 9.258156 8.255338 6.923268 19 N 9.007295 8.881002 8.560900 7.282403 6.137404 20 H 8.855560 8.576424 8.258671 6.899681 5.867993 21 H 9.603973 9.581155 9.362902 8.123680 6.927427 22 C 5.269588 4.521597 3.359065 2.404970 2.347255 23 C 4.978830 3.822573 2.576900 1.551574 2.398168 24 O 6.075478 4.806587 3.735342 2.467118 3.188024 25 H 6.170413 4.744987 3.778319 2.662519 3.650337 26 H 5.232956 4.017797 2.627553 2.208069 3.275147 27 H 5.045687 4.503710 3.309576 2.836566 2.759401 28 H 6.359419 5.583525 4.388044 3.358760 3.304636 29 H 5.550919 4.924923 4.257240 2.877579 2.081165 30 H 3.965637 2.606005 2.143199 1.097353 2.064914 31 H 2.746190 2.096709 1.095873 2.174902 2.700231 32 H 3.447248 2.038535 1.095642 2.151364 3.376015 33 O 1.601226 2.542540 2.968740 3.425204 2.748046 34 H 2.166485 2.529818 2.742032 2.757166 1.839333 35 O 1.619844 2.586668 3.179627 4.465512 4.537939 36 H 2.142004 3.147401 3.937829 5.269726 5.394097 37 O 1.473399 2.556513 3.897211 4.676453 4.498716 6 7 8 9 10 6 C 0.000000 7 N 1.437669 0.000000 8 C 2.502170 1.380940 0.000000 9 N 2.992676 2.430778 1.356341 0.000000 10 C 4.287908 3.541735 2.221622 1.313258 0.000000 11 N 5.032660 3.958575 2.592010 2.362956 1.370215 12 C 4.896189 3.570780 2.438498 2.952593 2.511738 13 O 6.010719 4.630056 3.612738 4.159905 3.579403 14 C 3.603673 2.206181 1.391345 2.483040 2.746271 15 N 3.645037 2.254036 2.284990 3.606873 4.094723 16 C 2.559209 1.395832 2.212806 3.530662 4.392820 17 H 2.877034 2.167407 3.242633 4.512903 5.449001 18 H 6.032143 4.969671 3.604264 3.264364 2.072856 19 N 5.237799 4.740103 3.509268 2.323691 1.376893 20 H 5.041869 4.822171 3.771493 2.435950 2.000241 21 H 6.120462 5.536124 4.246925 3.170755 2.049478 22 C 1.530638 2.516747 3.662991 4.198454 5.452561 23 C 2.376193 3.693172 4.846651 5.199147 6.503922 24 O 2.950392 4.349096 5.231593 5.220825 6.477762 25 H 3.722286 5.153969 6.050901 5.994242 7.246485 26 H 3.340673 4.530054 5.758173 6.211431 7.506116 27 H 2.169987 2.679498 3.944386 4.761698 5.950802 28 H 2.197612 2.991278 3.857296 4.208607 5.375783 29 H 1.092977 2.037245 2.543610 2.491500 3.793021 30 H 3.039035 4.307915 5.313871 5.497707 6.766633 31 H 3.527387 4.173726 5.527244 6.369447 7.598874 32 H 4.337302 5.367383 6.664076 7.244410 8.533649 33 O 3.758441 3.684275 4.677141 5.616992 6.609629 34 H 2.885886 2.947249 3.943848 4.771477 5.829732 35 O 5.637531 5.815221 6.973373 7.950608 9.004930 36 H 6.556272 6.737019 7.856788 8.812511 9.841785 37 O 5.856346 6.092195 6.961822 7.635426 8.588189 11 12 13 14 15 11 N 0.000000 12 C 1.441576 0.000000 13 O 2.296536 1.216806 0.000000 14 C 2.351301 1.441389 2.424796 0.000000 15 N 3.705946 2.561558 3.142724 1.382108 0.000000 16 C 4.398560 3.546613 4.337345 2.128857 1.304469 17 H 5.476734 4.570654 5.261261 3.182184 2.120882 18 H 1.014086 2.064322 2.441305 3.259173 4.558537 19 N 2.343247 3.719434 4.633616 4.120144 5.470547 20 H 3.212914 4.498609 5.504495 4.650115 5.929215 21 H 2.561411 3.991082 4.717291 4.652167 6.026809 22 C 6.149032 5.913486 6.955979 4.589749 4.376568 23 C 7.345326 7.211336 8.292363 5.881437 5.665324 24 O 7.511774 7.642034 8.794305 6.446762 6.505102 25 H 8.321755 8.481804 9.643182 7.281403 7.319333 26 H 8.283338 8.047496 9.075181 6.680906 6.299123 27 H 6.436922 5.956828 6.879347 4.574313 4.045255 28 H 6.114717 5.999477 7.041524 4.805158 4.760501 29 H 4.781099 4.963510 6.152187 3.871222 4.266204 30 H 7.688018 7.670599 8.777590 6.407935 6.303758 31 H 8.077127 7.508231 8.372352 6.078230 5.324777 32 H 9.223234 8.858821 9.822638 7.451344 6.885868 33 O 6.837520 6.162282 6.889656 4.907280 4.191418 34 H 6.200350 5.681794 6.539108 4.401107 3.903979 35 O 9.221959 8.441742 9.071694 7.148916 6.199879 36 H 10.040747 9.254423 9.843104 8.002568 7.054645 37 O 8.930821 8.424681 9.131072 7.307600 6.748613 16 17 18 19 20 16 C 0.000000 17 H 1.081159 0.000000 18 H 5.356216 6.428017 0.000000 19 N 5.715046 6.751449 2.528748 0.000000 20 H 5.964680 6.940676 3.516476 1.012345 0.000000 21 H 6.411527 7.466415 2.390500 1.012109 1.694965 22 C 3.193809 3.145125 7.127041 6.359849 6.155600 23 C 4.410618 4.196467 8.328049 7.271538 6.889464 24 O 5.346880 5.347003 8.437598 6.994651 6.457063 25 H 6.130486 6.061419 9.244101 7.696367 7.083344 26 H 5.021229 4.607820 9.269052 8.306735 7.948243 27 H 2.839003 2.491719 7.416979 6.998440 6.918827 28 H 3.744950 3.855543 7.035161 6.169009 5.966530 29 H 3.383050 3.885092 5.730277 4.520142 4.175315 30 H 5.113128 4.962347 8.656607 7.428112 6.917638 31 H 4.086998 3.318926 9.087221 8.658100 8.474075 32 H 5.610285 4.979928 10.233624 9.414878 9.050735 33 O 3.352132 2.894017 7.780424 7.753778 7.726627 34 H 2.957883 2.728198 7.167503 6.920466 6.832577 35 O 5.311766 4.482393 10.169464 10.151126 10.077264 36 H 6.226603 5.412626 10.970378 10.971815 10.887863 37 O 5.983715 5.554508 9.816024 9.543656 9.360369 21 22 23 24 25 21 H 0.000000 22 C 7.305851 0.000000 23 C 8.208341 1.526388 0.000000 24 O 7.949502 2.367209 1.422252 0.000000 25 H 8.622968 3.221465 1.961177 0.970189 0.000000 26 H 9.254188 2.195288 1.099679 2.084963 2.351175 27 H 7.910325 1.094852 2.171603 3.303717 4.069348 28 H 7.156334 1.091930 2.181023 2.483748 3.430254 29 H 5.435432 2.181186 2.782979 2.806695 3.565321 30 H 8.237048 3.260631 2.188270 2.520705 2.383195 31 H 9.463756 3.207078 2.845058 4.202573 4.432462 32 H 10.248751 3.898928 2.806125 3.821501 3.651082 33 O 8.346497 4.439063 4.608175 5.738974 6.077623 34 H 7.555242 3.749233 3.943070 4.955862 5.336883 35 O 10.781349 5.781678 5.557172 6.830041 6.951289 36 H 11.566838 6.723764 6.414030 7.648952 7.694260 37 O 10.033368 6.532529 6.163158 7.100810 7.093332 26 27 28 29 30 26 H 0.000000 27 H 2.424619 0.000000 28 H 2.716958 1.780132 0.000000 29 H 3.850246 3.070031 2.455697 0.000000 30 H 2.836074 3.862374 4.069681 3.212553 0.000000 31 H 2.758179 2.806086 4.240617 4.456847 3.064950 32 H 2.494011 3.871069 4.812708 4.988580 2.489924 33 O 5.045195 4.157582 5.480409 4.603014 4.042126 34 H 4.549717 3.671790 4.768263 3.657330 3.347456 35 O 5.526863 5.275392 6.847265 6.559240 5.024995 36 H 6.345601 6.234615 7.793350 7.444516 5.714687 37 O 6.489180 6.420699 7.609339 6.470052 4.753203 31 32 33 34 35 31 H 0.000000 32 H 1.775974 0.000000 33 O 2.714403 3.997754 0.000000 34 H 2.681076 3.831776 0.985001 0.000000 35 O 2.799725 3.698494 2.456407 3.254618 0.000000 36 H 3.678318 4.316139 3.236121 4.064066 0.971354 37 O 4.164767 4.540467 2.669609 3.157195 2.604624 36 37 36 H 0.000000 37 O 2.595296 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.540856 -1.545986 -0.604927 2 8 0 3.783483 0.058841 -0.699536 3 6 0 3.321296 0.962828 0.310043 4 6 0 2.113453 1.743484 -0.200220 5 8 0 1.003055 0.848246 -0.429379 6 6 0 -0.175385 1.345909 0.246481 7 7 0 -1.034960 0.247374 0.594681 8 6 0 -2.311812 0.050912 0.106781 9 7 0 -2.937605 0.850028 -0.792917 10 6 0 -4.154493 0.441989 -1.071010 11 7 0 -4.721319 -0.674631 -0.514811 12 6 0 -4.108896 -1.563093 0.441072 13 8 0 -4.742854 -2.512610 0.861941 14 6 0 -2.773951 -1.103368 0.731205 15 7 0 -1.814083 -1.625504 1.577521 16 6 0 -0.801593 -0.809246 1.476408 17 1 0 0.149893 -0.930694 1.975237 18 1 0 -5.688112 -0.906301 -0.714838 19 7 0 -4.940434 1.186010 -1.922223 20 1 0 -4.415357 1.889018 -2.427114 21 1 0 -5.606771 0.685430 -2.496486 22 6 0 0.383534 2.155980 1.418764 23 6 0 1.604323 2.823267 0.790860 24 8 0 1.135643 3.985943 0.119054 25 1 0 1.878974 4.391150 -0.354795 26 1 0 2.369977 3.083093 1.536217 27 1 0 0.681225 1.489813 2.235037 28 1 0 -0.327179 2.891275 1.801569 29 1 0 -0.744518 1.978349 -0.439600 30 1 0 2.377978 2.204422 -1.160297 31 1 0 3.084145 0.435394 1.240909 32 1 0 4.142495 1.660028 0.509983 33 8 0 2.028961 -1.679049 -0.094642 34 1 0 1.472896 -0.929968 -0.410706 35 8 0 4.314963 -2.027646 0.733975 36 1 0 5.092670 -2.550100 0.477574 37 8 0 3.974099 -2.220729 -1.841020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3721459 0.1355120 0.1133686 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2237.9439914482 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 0.000013 -0.000051 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) = -1531.26060507 A.U. after 7 cycles NFock= 7 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 -0.000005513 0.000001297 0.000015230 2 8 -0.000006969 -0.000013081 -0.000005950 3 6 0.000007159 0.000003124 -0.000003436 4 6 0.000005095 -0.000002039 0.000003841 5 8 0.000007476 -0.000003972 -0.000004373 6 6 -0.000005006 0.000002215 0.000000979 7 7 -0.000008557 0.000000322 -0.000003152 8 6 0.000008154 -0.000001912 -0.000004427 9 7 -0.000007006 -0.000000389 0.000003655 10 6 -0.000001683 0.000010020 0.000008949 11 7 0.000009373 -0.000005799 -0.000014427 12 6 -0.000015735 0.000005640 0.000022514 13 8 0.000005031 -0.000002266 -0.000002032 14 6 -0.000000240 0.000003146 -0.000002287 15 7 -0.000000758 0.000001221 -0.000002736 16 6 0.000003117 -0.000009463 0.000004749 17 1 0.000000615 0.000000545 -0.000000995 18 1 0.000000563 0.000001769 0.000003545 19 7 -0.000005566 -0.000006928 -0.000014770 20 1 0.000007298 -0.000002817 0.000001602 21 1 0.000000470 0.000006992 0.000001678 22 6 0.000005667 0.000000241 0.000001038 23 6 -0.000002680 0.000001031 0.000004483 24 8 -0.000007762 -0.000002000 -0.000001734 25 1 0.000005435 0.000001788 -0.000000947 26 1 0.000000727 0.000000272 -0.000001722 27 1 -0.000001924 0.000003085 -0.000000086 28 1 -0.000000628 -0.000000185 -0.000000957 29 1 -0.000000912 0.000002929 0.000000057 30 1 0.000001823 0.000002069 0.000000308 31 1 -0.000001953 -0.000000267 0.000001889 32 1 0.000000390 -0.000000112 -0.000001894 33 8 -0.000001008 0.000004711 0.000007722 34 1 -0.000000020 -0.000002615 0.000001314 35 8 0.000006948 -0.000002087 -0.000011978 36 1 -0.000000279 0.000005778 -0.000000308 37 8 -0.000001144 -0.000002263 -0.000005341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022514 RMS 0.000005591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017550 RMS 0.000003628 Search for a local minimum. Step number 37 out of a maximum of 215 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -3.84D-08 DEPred=-2.82D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.10D-03 DXMaxT set to 6.66D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 1 1 1 0 -1 -1 ITU= 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00232 0.00322 0.00649 0.00671 Eigenvalues --- 0.00739 0.00880 0.01144 0.01268 0.01501 Eigenvalues --- 0.01617 0.01637 0.01864 0.02004 0.02176 Eigenvalues --- 0.02264 0.02360 0.02516 0.02659 0.03227 Eigenvalues --- 0.03614 0.04117 0.04505 0.04589 0.04799 Eigenvalues --- 0.05079 0.05533 0.05613 0.05768 0.06076 Eigenvalues --- 0.06307 0.06760 0.07046 0.07619 0.08234 Eigenvalues --- 0.08631 0.09538 0.11594 0.12199 0.13487 Eigenvalues --- 0.13745 0.14045 0.14980 0.15605 0.15846 Eigenvalues --- 0.16012 0.16029 0.16115 0.16262 0.16993 Eigenvalues --- 0.17468 0.18494 0.20166 0.21242 0.21932 Eigenvalues --- 0.22351 0.23672 0.23937 0.24041 0.24981 Eigenvalues --- 0.25119 0.25159 0.25608 0.25737 0.27542 Eigenvalues --- 0.29010 0.29805 0.30703 0.31247 0.32088 Eigenvalues --- 0.34079 0.34098 0.34154 0.34315 0.34350 Eigenvalues --- 0.34382 0.34432 0.35194 0.35995 0.38329 Eigenvalues --- 0.39071 0.39508 0.40540 0.42044 0.43226 Eigenvalues --- 0.43949 0.45015 0.45304 0.46103 0.46600 Eigenvalues --- 0.47138 0.48478 0.49988 0.51152 0.51814 Eigenvalues --- 0.52542 0.52916 0.53001 0.54278 0.56101 Eigenvalues --- 0.59788 0.62490 0.78901 0.92929 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.94666704D-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: 1.93122 -1.14287 0.21165 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043627 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07235 -0.00001 0.00001 -0.00001 0.00000 3.07235 R2 3.02588 0.00000 0.00002 -0.00001 0.00001 3.02589 R3 3.06106 0.00001 0.00000 0.00003 0.00003 3.06109 R4 2.78432 0.00000 -0.00001 -0.00000 -0.00001 2.78431 R5 2.70571 0.00001 -0.00005 0.00004 -0.00001 2.70571 R6 2.88372 -0.00000 0.00001 -0.00001 0.00000 2.88372 R7 2.07090 -0.00000 0.00000 -0.00001 -0.00000 2.07090 R8 2.07046 0.00000 0.00001 -0.00000 0.00001 2.07047 R9 2.72995 -0.00000 -0.00001 -0.00000 -0.00001 2.72994 R10 2.93205 -0.00000 0.00002 0.00000 0.00002 2.93207 R11 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 R12 2.73402 -0.00001 -0.00004 -0.00001 -0.00005 2.73397 R13 2.71680 0.00000 -0.00000 0.00001 0.00001 2.71681 R14 2.89249 0.00000 0.00001 0.00002 0.00003 2.89252 R15 2.06543 0.00000 0.00001 0.00000 0.00001 2.06543 R16 2.60960 -0.00000 -0.00000 -0.00001 -0.00001 2.60959 R17 2.63774 0.00000 -0.00000 0.00001 0.00001 2.63775 R18 2.56311 0.00000 0.00002 -0.00000 0.00002 2.56313 R19 2.62926 -0.00000 -0.00001 0.00000 -0.00001 2.62925 R20 2.48170 -0.00000 -0.00002 0.00000 -0.00002 2.48168 R21 2.58933 0.00000 0.00001 -0.00000 0.00001 2.58934 R22 2.60195 -0.00001 0.00002 -0.00002 -0.00000 2.60195 R23 2.72418 -0.00002 -0.00006 -0.00001 -0.00007 2.72412 R24 1.91634 -0.00000 0.00000 -0.00000 0.00000 1.91634 R25 2.29943 0.00000 0.00001 -0.00000 0.00001 2.29944 R26 2.72383 0.00000 0.00002 -0.00000 0.00001 2.72385 R27 2.61181 -0.00000 -0.00001 0.00000 -0.00000 2.61180 R28 2.46509 -0.00000 0.00001 -0.00001 -0.00000 2.46508 R29 2.04310 0.00000 0.00001 -0.00000 0.00000 2.04310 R30 1.91305 -0.00000 -0.00000 -0.00000 -0.00001 1.91305 R31 1.91261 -0.00000 -0.00000 -0.00001 -0.00001 1.91260 R32 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R33 2.06897 -0.00000 0.00000 -0.00001 -0.00000 2.06897 R34 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 R35 2.68767 -0.00000 0.00001 -0.00001 -0.00000 2.68766 R36 2.07809 0.00000 -0.00000 0.00001 0.00000 2.07810 R37 1.83339 -0.00000 0.00000 -0.00000 -0.00000 1.83339 R38 1.86138 0.00000 -0.00000 0.00000 0.00000 1.86138 R39 1.83559 0.00000 0.00001 0.00000 0.00001 1.83560 A1 1.81469 -0.00001 -0.00003 0.00002 -0.00001 1.81468 A2 1.84449 -0.00000 0.00003 -0.00003 0.00001 1.84450 A3 1.93835 0.00001 -0.00002 0.00002 -0.00000 1.93835 A4 1.73464 0.00001 -0.00006 0.00005 -0.00002 1.73462 A5 2.10243 -0.00000 0.00006 -0.00003 0.00003 2.10245 A6 2.00066 -0.00000 0.00002 -0.00003 -0.00001 2.00065 A7 2.13413 -0.00000 -0.00004 0.00001 -0.00003 2.13410 A8 1.92060 -0.00001 0.00001 -0.00002 -0.00001 1.92059 A9 1.94435 0.00000 0.00000 -0.00000 0.00000 1.94435 A10 1.86345 0.00000 0.00004 0.00000 0.00005 1.86349 A11 1.93795 -0.00000 -0.00000 -0.00002 -0.00002 1.93793 A12 1.90576 0.00001 -0.00003 0.00003 0.00000 1.90576 A13 1.88962 -0.00000 -0.00002 0.00001 -0.00001 1.88961 A14 1.92240 -0.00001 -0.00004 -0.00003 -0.00006 1.92234 A15 1.98466 0.00001 -0.00001 0.00005 0.00004 1.98470 A16 1.89297 -0.00000 0.00005 -0.00003 0.00002 1.89300 A17 1.85498 0.00000 -0.00001 0.00002 0.00001 1.85499 A18 1.88263 0.00000 0.00002 0.00000 0.00002 1.88265 A19 1.92371 -0.00000 -0.00002 -0.00002 -0.00004 1.92367 A20 1.91645 0.00000 -0.00001 -0.00000 -0.00002 1.91643 A21 1.91485 -0.00000 -0.00002 -0.00000 -0.00002 1.91483 A22 1.81563 -0.00000 -0.00004 0.00000 -0.00003 1.81560 A23 1.90704 -0.00000 0.00006 -0.00004 0.00002 1.90705 A24 2.02331 0.00000 -0.00000 0.00003 0.00003 2.02334 A25 1.85755 0.00000 0.00001 0.00001 0.00002 1.85757 A26 1.94406 -0.00000 -0.00001 -0.00000 -0.00001 1.94405 A27 2.18458 -0.00000 -0.00001 -0.00000 -0.00001 2.18457 A28 2.25422 0.00001 -0.00000 0.00002 0.00002 2.25424 A29 1.84427 -0.00000 0.00000 -0.00002 -0.00001 1.84425 A30 2.18603 -0.00000 0.00001 -0.00001 -0.00000 2.18602 A31 1.84064 0.00000 0.00001 0.00000 0.00001 1.84065 A32 2.25652 -0.00000 -0.00001 0.00001 -0.00000 2.25651 A33 1.96593 -0.00000 -0.00000 -0.00001 -0.00001 1.96592 A34 2.15384 0.00000 0.00001 0.00000 0.00001 2.15385 A35 2.08511 0.00000 0.00003 -0.00001 0.00003 2.08514 A36 2.04336 -0.00001 -0.00004 -0.00000 -0.00004 2.04331 A37 2.20889 -0.00000 -0.00001 0.00000 -0.00000 2.20889 A38 2.09496 -0.00000 -0.00002 -0.00000 -0.00003 2.09493 A39 1.97688 0.00000 0.00002 -0.00000 0.00002 1.97690 A40 2.08167 0.00000 0.00002 -0.00000 0.00002 2.08169 A41 1.90748 0.00000 0.00002 0.00000 0.00002 1.90749 A42 2.29400 -0.00001 -0.00004 0.00000 -0.00004 2.29397 A43 2.07361 -0.00000 -0.00001 -0.00001 -0.00001 2.07359 A44 1.93644 0.00000 -0.00001 0.00001 0.00000 1.93644 A45 2.27309 0.00000 0.00002 -0.00001 0.00001 2.27310 A46 1.82884 -0.00000 0.00001 -0.00002 -0.00001 1.82883 A47 1.97455 0.00000 -0.00002 0.00003 0.00001 1.97456 A48 2.12189 -0.00000 -0.00000 -0.00001 -0.00001 2.12188 A49 2.18588 -0.00000 0.00002 -0.00002 -0.00000 2.18588 A50 1.96872 0.00000 -0.00001 0.00000 -0.00001 1.96871 A51 2.04802 0.00000 -0.00000 0.00002 0.00002 2.04804 A52 1.98445 -0.00000 0.00001 0.00001 0.00001 1.98447 A53 1.78069 0.00000 -0.00002 0.00001 -0.00000 1.78068 A54 1.92653 0.00000 -0.00004 0.00002 -0.00003 1.92650 A55 1.96840 0.00000 0.00002 0.00000 0.00002 1.96843 A56 1.93396 -0.00000 0.00001 -0.00003 -0.00002 1.93393 A57 1.95023 0.00000 0.00001 -0.00001 0.00000 1.95024 A58 1.90215 0.00000 0.00002 0.00000 0.00002 1.90217 A59 1.79360 -0.00000 0.00002 -0.00002 0.00000 1.79361 A60 1.95555 -0.00000 0.00001 -0.00001 -0.00000 1.95554 A61 1.94863 0.00000 -0.00002 0.00002 -0.00000 1.94863 A62 1.86307 0.00000 0.00003 -0.00001 0.00001 1.86309 A63 1.96203 -0.00000 -0.00002 0.00000 -0.00002 1.96201 A64 1.93526 0.00000 -0.00001 0.00002 0.00001 1.93527 A65 1.89616 -0.00000 0.00000 -0.00001 -0.00001 1.89615 A66 1.94720 0.00000 0.00001 0.00000 0.00002 1.94722 A67 1.90114 -0.00000 0.00001 -0.00002 -0.00000 1.90114 D1 0.73982 0.00001 0.00058 0.00007 0.00065 0.74046 D2 -1.07792 -0.00000 0.00065 0.00002 0.00067 -1.07726 D3 3.02560 0.00000 0.00061 0.00006 0.00067 3.02627 D4 0.54042 0.00000 -0.00051 -0.00001 -0.00052 0.53990 D5 2.44060 -0.00000 -0.00050 -0.00002 -0.00052 2.44008 D6 -1.64412 0.00000 -0.00049 -0.00004 -0.00053 -1.64465 D7 -1.91626 -0.00000 0.00069 0.00005 0.00073 -1.91552 D8 2.49077 0.00001 0.00074 0.00001 0.00075 2.49152 D9 0.22413 0.00000 0.00070 0.00003 0.00073 0.22486 D10 -1.85576 0.00001 -0.00021 0.00001 -0.00021 -1.85597 D11 0.30146 0.00000 -0.00021 -0.00003 -0.00024 0.30122 D12 2.36123 0.00000 -0.00021 -0.00002 -0.00023 2.36100 D13 1.13411 -0.00000 -0.00018 -0.00004 -0.00022 1.13388 D14 -3.06927 -0.00000 -0.00022 -0.00001 -0.00022 -3.06949 D15 -0.92256 -0.00000 -0.00021 -0.00002 -0.00023 -0.92279 D16 -1.02685 0.00000 -0.00018 -0.00001 -0.00020 -1.02704 D17 1.05296 0.00000 -0.00022 0.00002 -0.00020 1.05276 D18 -3.08352 0.00000 -0.00022 0.00001 -0.00020 -3.08372 D19 -3.10912 -0.00000 -0.00014 -0.00003 -0.00017 -3.10929 D20 -1.02931 -0.00000 -0.00018 0.00001 -0.00017 -1.02948 D21 1.11740 0.00000 -0.00017 -0.00000 -0.00017 1.11722 D22 2.23974 0.00001 0.00033 0.00002 0.00034 2.24008 D23 0.08249 -0.00000 0.00036 -0.00004 0.00032 0.08281 D24 -1.98040 0.00000 0.00038 -0.00003 0.00035 -1.98005 D25 -1.77718 0.00001 -0.00021 0.00001 -0.00019 -1.77737 D26 2.51223 0.00000 -0.00025 0.00004 -0.00021 2.51202 D27 0.32948 0.00000 -0.00023 0.00002 -0.00021 0.32927 D28 0.34068 -0.00000 -0.00026 0.00002 -0.00024 0.34044 D29 -1.65310 -0.00000 -0.00031 0.00005 -0.00025 -1.65336 D30 2.44734 -0.00000 -0.00029 0.00003 -0.00026 2.44708 D31 2.37622 0.00000 -0.00025 0.00003 -0.00023 2.37600 D32 0.38244 0.00000 -0.00030 0.00006 -0.00024 0.38220 D33 -1.80030 -0.00000 -0.00028 0.00003 -0.00025 -1.80055 D34 -2.64893 -0.00000 -0.00027 -0.00000 -0.00027 -2.64920 D35 -0.47376 0.00000 -0.00031 0.00004 -0.00027 -0.47403 D36 1.60396 -0.00000 -0.00031 0.00002 -0.00030 1.60366 D37 -2.03548 -0.00000 -0.00048 0.00008 -0.00040 -2.03588 D38 1.12543 0.00000 -0.00019 0.00001 -0.00018 1.12525 D39 2.19836 -0.00000 -0.00042 0.00005 -0.00036 2.19800 D40 -0.92392 0.00000 -0.00013 -0.00001 -0.00015 -0.92406 D41 0.02581 -0.00000 -0.00041 0.00003 -0.00038 0.02543 D42 -3.09647 0.00000 -0.00013 -0.00004 -0.00016 -3.09663 D43 0.67002 -0.00000 0.00012 -0.00001 0.00011 0.67013 D44 -1.38623 0.00000 0.00014 0.00000 0.00015 -1.38608 D45 2.76466 -0.00000 0.00014 -0.00002 0.00012 2.76479 D46 2.77373 -0.00000 0.00007 0.00000 0.00008 2.77381 D47 0.71749 0.00000 0.00010 0.00002 0.00012 0.71760 D48 -1.41481 -0.00000 0.00009 0.00000 0.00009 -1.41472 D49 -1.38225 -0.00000 0.00008 0.00004 0.00011 -1.38213 D50 2.84469 0.00000 0.00010 0.00005 0.00015 2.84485 D51 0.71240 0.00000 0.00009 0.00003 0.00013 0.71253 D52 0.02303 0.00000 0.00023 -0.00005 0.00018 0.02321 D53 -3.11750 -0.00000 0.00020 -0.00007 0.00013 -3.11736 D54 -3.13411 -0.00000 0.00000 0.00000 0.00001 -3.13411 D55 0.00854 -0.00000 -0.00003 -0.00001 -0.00004 0.00850 D56 3.11964 0.00000 -0.00017 0.00002 -0.00014 3.11950 D57 -0.06460 -0.00000 -0.00028 0.00005 -0.00023 -0.06483 D58 -0.00556 0.00000 0.00008 -0.00004 0.00004 -0.00551 D59 3.09339 0.00000 -0.00004 -0.00001 -0.00004 3.09335 D60 -3.12679 0.00000 0.00002 0.00001 0.00003 -3.12676 D61 0.01347 0.00000 0.00006 0.00003 0.00009 0.01356 D62 3.12273 -0.00000 -0.00003 -0.00001 -0.00004 3.12270 D63 -0.00914 0.00000 -0.00002 0.00005 0.00003 -0.00911 D64 -0.01774 -0.00000 -0.00006 -0.00003 -0.00009 -0.01782 D65 3.13357 0.00000 -0.00005 0.00003 -0.00002 3.13355 D66 -0.00598 -0.00000 -0.00003 0.00003 -0.00001 -0.00598 D67 3.08921 -0.00000 0.00007 -0.00016 -0.00010 3.08912 D68 0.00415 -0.00000 0.00001 -0.00009 -0.00008 0.00407 D69 3.06511 -0.00000 -0.00008 -0.00012 -0.00021 3.06490 D70 -3.09207 0.00000 -0.00009 0.00010 0.00001 -3.09206 D71 -0.03112 -0.00000 -0.00018 0.00006 -0.00012 -0.03124 D72 0.23040 -0.00001 -0.00041 -0.00000 -0.00042 0.22998 D73 2.58818 -0.00000 -0.00042 0.00004 -0.00038 2.58779 D74 -2.95470 -0.00001 -0.00032 -0.00018 -0.00050 -2.95520 D75 -0.59692 -0.00000 -0.00033 -0.00014 -0.00046 -0.59738 D76 3.12660 -0.00000 0.00006 -0.00010 -0.00004 3.12657 D77 -0.00694 0.00000 -0.00000 0.00008 0.00008 -0.00687 D78 0.06099 -0.00000 0.00015 -0.00006 0.00008 0.06108 D79 -3.07255 0.00000 0.00008 0.00011 0.00020 -3.07235 D80 0.01222 -0.00000 0.00003 -0.00003 0.00000 0.01222 D81 -3.14126 -0.00000 0.00002 -0.00010 -0.00008 -3.14134 D82 -3.12001 0.00000 -0.00005 0.00018 0.00013 -3.11988 D83 0.00969 0.00000 -0.00005 0.00011 0.00005 0.00975 D84 0.00577 0.00000 0.00007 -0.00007 -0.00000 0.00577 D85 -3.12467 0.00000 0.00007 0.00000 0.00007 -3.12459 D86 -0.00005 -0.00000 -0.00009 0.00006 -0.00002 -0.00008 D87 -3.09716 -0.00000 0.00003 0.00003 0.00006 -3.09709 D88 -0.60652 0.00000 0.00009 0.00000 0.00009 -0.60643 D89 1.45363 0.00000 0.00011 -0.00003 0.00009 1.45372 D90 -2.70396 0.00000 0.00011 -0.00001 0.00010 -2.70386 D91 1.44440 0.00000 0.00003 0.00002 0.00004 1.44444 D92 -2.77864 -0.00000 0.00006 -0.00001 0.00005 -2.77859 D93 -0.65304 0.00000 0.00005 0.00000 0.00006 -0.65298 D94 -2.71385 0.00000 0.00007 -0.00001 0.00006 -2.71379 D95 -0.65370 -0.00000 0.00009 -0.00003 0.00006 -0.65364 D96 1.47189 0.00000 0.00009 -0.00002 0.00007 1.47196 D97 -1.10724 -0.00000 -0.00022 -0.00016 -0.00038 -1.10762 D98 -3.05790 -0.00000 -0.00026 -0.00013 -0.00039 -3.05829 D99 1.08286 -0.00000 -0.00025 -0.00013 -0.00038 1.08248 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002406 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-1.414450D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.519356 -0.611971 0.727954 2 8 0 -0.090835 0.521712 1.811662 3 6 0 1.216792 0.568142 2.393040 4 6 0 1.161987 0.093096 3.842179 5 8 0 0.784315 -1.300286 3.894963 6 6 0 1.733419 -2.035116 4.702628 7 7 0 1.791946 -3.401479 4.259312 8 6 0 1.433237 -4.499322 5.016315 9 7 0 0.947997 -4.452681 6.282038 10 6 0 0.704824 -5.645580 6.774463 11 7 0 0.913784 -6.806502 6.077256 12 6 0 1.422436 -6.921316 4.733334 13 8 0 1.571039 -8.026235 4.245788 14 6 0 1.679443 -5.604176 4.207297 15 7 0 2.166964 -5.214804 2.974038 16 6 0 2.222527 -3.912901 3.033995 17 1 0 2.524295 -3.263397 2.224064 18 1 0 0.771808 -7.702843 6.529788 19 7 0 0.266448 -5.765413 8.074194 20 1 0 -0.030212 -4.882635 8.471096 21 1 0 -0.354569 -6.535968 8.286181 22 6 0 3.030624 -1.233108 4.572463 23 6 0 2.518420 0.204702 4.587193 24 8 0 2.349452 0.565586 5.952479 25 1 0 1.952298 1.449848 5.992649 26 1 0 3.203838 0.899220 4.080099 27 1 0 3.525455 -1.459959 3.622528 28 1 0 3.728569 -1.422223 5.390641 29 1 0 1.382749 -2.060612 5.737513 30 1 0 0.391635 0.670906 4.368371 31 1 0 1.933909 -0.022878 1.812201 32 1 0 1.536291 1.615900 2.369306 33 8 0 0.102495 -1.964771 1.317175 34 1 0 0.134685 -1.949809 2.301536 35 8 0 0.465140 -0.399291 -0.540701 36 1 0 -0.050496 -0.044966 -1.283741 37 8 0 -1.955825 -0.525919 0.411657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625819 0.000000 3 C 2.679438 1.431798 0.000000 4 C 3.608660 2.424103 1.526001 0.000000 5 O 3.493319 2.902707 2.435946 1.444622 0.000000 6 C 4.785225 4.268836 3.518247 2.365628 1.446754 7 N 5.059048 4.992723 4.423988 3.575318 2.358619 8 C 6.108531 6.148445 5.710308 4.747891 3.451429 9 N 6.910284 6.768163 6.356511 5.163603 3.957590 10 C 7.962168 7.956002 7.620324 6.460626 5.213389 11 N 8.309100 8.538576 8.249281 7.256833 5.924321 12 C 7.721493 8.137864 7.849284 7.075589 5.718920 13 O 8.468543 9.041802 8.798948 8.139641 6.780885 14 C 6.470136 6.811715 6.450046 5.732362 4.407072 15 N 5.783362 6.273467 5.889215 5.471512 4.252443 16 C 4.871539 5.148935 4.637033 4.222075 3.104107 17 H 4.304907 4.619094 4.052013 3.967395 3.110183 18 H 9.252505 9.520934 9.258504 8.255431 6.923525 19 N 9.007924 8.881154 8.561109 7.282449 6.137713 20 H 8.856301 8.576637 8.258859 6.899717 5.868362 21 H 9.604566 9.581221 9.363049 8.123643 6.927642 22 C 5.269575 4.521607 3.359223 2.404982 2.347216 23 C 4.978831 3.822601 2.576942 1.551584 2.398185 24 O 6.075554 4.806589 3.735309 2.467121 3.188182 25 H 6.170671 4.745154 3.778302 2.662685 3.650713 26 H 5.232853 4.017860 2.627572 2.208076 3.275087 27 H 5.045605 4.503755 3.309797 2.836584 2.759268 28 H 6.359405 5.583532 4.388188 3.358760 3.304626 29 H 5.550878 4.924648 4.257158 2.877409 2.081156 30 H 3.965894 2.606109 2.143217 1.097353 2.064923 31 H 2.746112 2.096704 1.095872 2.174885 2.700228 32 H 3.447192 2.038567 1.095645 2.151370 3.375979 33 O 1.601233 2.542536 2.968972 3.425345 2.747983 34 H 2.166504 2.529675 2.742154 2.757244 1.839269 35 O 1.619861 2.586689 3.179267 4.465163 4.537486 36 H 2.142019 3.147105 3.937085 5.269178 5.393673 37 O 1.473394 2.556507 3.897223 4.676795 4.499048 6 7 8 9 10 6 C 0.000000 7 N 1.437672 0.000000 8 C 2.502163 1.380936 0.000000 9 N 2.992665 2.430781 1.356351 0.000000 10 C 4.287885 3.541724 2.221616 1.313249 0.000000 11 N 5.032646 3.958569 2.592008 2.362960 1.370219 12 C 4.896182 3.570782 2.438493 2.952581 2.511708 13 O 6.010704 4.630048 3.612729 4.159901 3.579391 14 C 3.603672 2.206182 1.391341 2.483044 2.746259 15 N 3.645051 2.254045 2.284987 3.606879 4.094711 16 C 2.559226 1.395835 2.212794 3.530661 4.392801 17 H 2.877054 2.167403 3.242620 4.512900 5.448982 18 H 6.032109 4.969656 3.604253 3.264349 2.072844 19 N 5.237802 4.740111 3.509274 2.323703 1.376893 20 H 5.041835 4.822157 3.771488 2.435924 2.000231 21 H 6.120393 5.536083 4.246905 3.170702 2.049486 22 C 1.530654 2.516787 3.662896 4.198289 5.452345 23 C 2.376203 3.693211 4.846608 5.199033 6.503775 24 O 2.950471 4.349164 5.231553 5.220698 6.477580 25 H 3.722504 5.154177 6.051056 5.994349 7.246553 26 H 3.340660 4.530074 5.758106 6.211296 7.505937 27 H 2.169980 2.679561 3.944331 4.761582 5.950637 28 H 2.197641 2.991299 3.857099 4.208307 5.375383 29 H 1.092980 2.037264 2.543616 2.491488 3.793000 30 H 3.038860 4.307793 5.313758 5.497527 6.766488 31 H 3.527587 4.174140 5.527709 6.369821 7.599307 32 H 4.337415 5.367641 6.664324 7.244532 8.533806 33 O 3.758478 3.684365 4.677442 5.617334 6.610080 34 H 2.885909 2.947329 3.944145 4.771817 5.830168 35 O 5.637106 5.814953 6.973370 7.950654 9.005145 36 H 6.555889 6.736929 7.857064 8.812829 9.842360 37 O 5.856674 6.092543 6.962510 7.636296 8.589254 11 12 13 14 15 11 N 0.000000 12 C 1.441540 0.000000 13 O 2.296521 1.216811 0.000000 14 C 2.351291 1.441397 2.424789 0.000000 15 N 3.705932 2.561568 3.142709 1.382105 0.000000 16 C 4.398542 3.546612 4.337325 2.128846 1.304466 17 H 5.476717 4.570657 5.261244 3.182175 2.120881 18 H 1.014086 2.064303 2.441312 3.259167 4.558526 19 N 2.343218 3.719377 4.633569 4.120127 5.470532 20 H 3.212921 4.498585 5.504493 4.650110 5.929213 21 H 2.561495 3.991110 4.717375 4.652175 6.026812 22 C 6.148832 5.913363 6.955837 4.589692 4.376617 23 C 7.345211 7.211288 8.292310 5.881434 5.665407 24 O 7.511617 7.641948 8.794209 6.446746 6.505177 25 H 8.321838 8.481923 9.643289 7.281565 7.319541 26 H 8.283184 8.047416 9.075089 6.680878 6.299188 27 H 6.436772 5.956761 6.879256 4.574303 4.045355 28 H 6.114321 5.999194 7.041207 4.804993 4.760489 29 H 4.781091 4.963507 6.152183 3.871232 4.266230 30 H 7.687948 7.670566 8.777600 6.407889 6.303771 31 H 8.077679 7.508866 8.373036 6.078826 5.325436 32 H 9.223517 8.859213 9.823093 7.451725 6.886361 33 O 6.838049 6.162769 6.890191 4.907631 4.191651 34 H 6.200848 5.682237 6.539585 4.401432 3.904178 35 O 9.222309 8.442078 9.072142 7.149045 6.199900 36 H 10.041538 9.255210 9.844070 8.003062 7.055000 37 O 8.931931 8.425594 9.132035 7.308266 6.748987 16 17 18 19 20 16 C 0.000000 17 H 1.081161 0.000000 18 H 5.356194 6.427998 0.000000 19 N 5.715037 6.751442 2.528679 0.000000 20 H 5.964669 6.940666 3.516460 1.012342 0.000000 21 H 6.411502 7.466381 2.390657 1.012105 1.694967 22 C 3.193931 3.145380 7.126770 6.359605 6.155249 23 C 4.410741 4.196680 8.327881 7.271370 6.889210 24 O 5.347009 5.347219 8.437368 6.994435 6.456728 25 H 6.130721 6.061690 9.244124 7.696421 7.083317 26 H 5.021337 4.608039 9.268832 8.306527 7.947942 27 H 2.839176 2.492069 7.416760 6.998242 6.918532 28 H 3.745054 3.855828 7.034649 6.168552 5.965910 29 H 3.383077 3.885118 5.730247 4.520150 4.175254 30 H 5.113121 4.962361 8.656554 7.427987 6.917522 31 H 4.087586 3.319510 9.087792 8.658503 8.474425 32 H 5.610738 4.980440 10.233915 9.414989 9.050785 33 O 3.352196 2.893786 7.781053 7.754293 7.727232 34 H 2.957923 2.727958 7.168085 6.920966 6.833163 35 O 5.311527 4.481869 10.169943 10.151411 10.077610 36 H 6.226588 5.412259 10.971349 10.972462 10.888539 37 O 5.983889 5.554285 9.817319 9.544908 9.361811 21 22 23 24 25 21 H 0.000000 22 C 7.305584 0.000000 23 C 8.208119 1.526391 0.000000 24 O 7.949212 2.367222 1.422250 0.000000 25 H 8.622945 3.221486 1.961171 0.970187 0.000000 26 H 9.253940 2.195279 1.099681 2.084968 2.351040 27 H 7.910127 1.094850 2.171588 3.303708 4.069309 28 H 7.155876 1.091928 2.181026 2.483749 3.430210 29 H 5.435329 2.181192 2.782918 2.806713 3.565502 30 H 8.236813 3.260550 2.188251 2.520622 2.383421 31 H 9.464137 3.207255 2.845000 4.202483 4.432314 32 H 10.248791 3.899202 2.806257 3.821455 3.650924 33 O 8.346963 4.439164 4.608289 5.739126 6.077948 34 H 7.555673 3.749298 3.943138 4.955986 5.337200 35 O 10.781678 5.781125 5.556623 6.829568 6.950944 36 H 11.567583 6.723103 6.413231 7.648229 7.693602 37 O 10.034582 6.532771 6.163422 7.101233 7.093980 26 27 28 29 30 26 H 0.000000 27 H 2.424569 0.000000 28 H 2.716977 1.780142 0.000000 29 H 3.850194 3.070038 2.455756 0.000000 30 H 2.836144 3.862343 4.069564 3.212171 0.000000 31 H 2.757961 2.806332 4.240779 4.456928 3.064955 32 H 2.494225 3.871465 4.812976 4.988500 2.489882 33 O 5.045248 4.157660 5.480502 4.603002 4.042301 34 H 4.549721 3.671824 4.768325 3.657305 3.347533 35 O 5.526156 5.274753 6.846691 6.558808 5.024909 36 H 6.344523 6.233868 7.792661 7.444127 5.714397 37 O 6.489269 6.420790 7.609598 6.470402 4.753793 31 32 33 34 35 31 H 0.000000 32 H 1.775967 0.000000 33 O 2.714789 3.997994 0.000000 34 H 2.681365 3.831890 0.985001 0.000000 35 O 2.799128 3.698175 2.456408 3.254477 0.000000 36 H 3.677392 4.315221 3.236329 4.064103 0.971358 37 O 4.164685 4.540336 2.669632 3.157426 2.604628 36 37 36 H 0.000000 37 O 2.595374 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.541237 -1.545776 -0.604883 2 8 0 3.783428 0.059097 -0.699819 3 6 0 3.321396 0.963081 0.309827 4 6 0 2.113331 1.743560 -0.200183 5 8 0 1.003133 0.848063 -0.429268 6 6 0 -0.175419 1.345611 0.246424 7 7 0 -1.034965 0.246986 0.594423 8 6 0 -2.311891 0.050709 0.106651 9 7 0 -2.937718 0.850017 -0.792869 10 6 0 -4.154681 0.442146 -1.070838 11 7 0 -4.721562 -0.674485 -0.514706 12 6 0 -4.109091 -1.563170 0.440885 13 8 0 -4.743103 -2.512650 0.861772 14 6 0 -2.774047 -1.103645 0.730917 15 7 0 -1.814136 -1.625996 1.577047 16 6 0 -0.801603 -0.809790 1.475969 17 1 0 0.149946 -0.931417 1.974637 18 1 0 -5.688464 -0.905897 -0.714503 19 7 0 -4.940733 1.186387 -1.921755 20 1 0 -4.415765 1.889712 -2.426312 21 1 0 -5.606977 0.685953 -2.496247 22 6 0 0.383326 2.155657 1.418828 23 6 0 1.604074 2.823149 0.791056 24 8 0 1.135329 3.985892 0.119416 25 1 0 1.878723 4.391422 -0.354055 26 1 0 2.369681 3.082911 1.536487 27 1 0 0.681072 1.489431 2.235030 28 1 0 -0.327492 2.890826 1.801675 29 1 0 -0.744487 1.978075 -0.439693 30 1 0 2.377613 2.204673 -1.160242 31 1 0 3.084511 0.435664 1.240768 32 1 0 4.142548 1.660397 0.509572 33 8 0 2.029245 -1.679135 -0.094940 34 1 0 1.473148 -0.930042 -0.410921 35 8 0 4.315130 -2.026904 0.734354 36 1 0 5.093429 -2.548638 0.478267 37 8 0 3.975012 -2.220692 -1.840690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3721858 0.1355006 0.1133597 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 724 primitive gaussians, 377 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2237.9299213154 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 377 RedAO= T EigKep= 7.46D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/484747/Gau-9675.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000039 0.000007 -0.000021 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) = -1531.26060509 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 0.000005875 -0.000007462 0.000012430 2 8 -0.000007396 -0.000004739 -0.000005921 3 6 0.000013291 -0.000000755 0.000003958 4 6 -0.000000048 0.000001121 -0.000001262 5 8 0.000001082 -0.000002122 -0.000001224 6 6 0.000001988 0.000005141 0.000000996 7 7 -0.000002197 -0.000003721 -0.000001355 8 6 0.000000671 0.000000885 -0.000000853 9 7 -0.000003675 0.000001064 -0.000001083 10 6 0.000005085 0.000002283 0.000014100 11 7 -0.000000315 -0.000004731 -0.000007091 12 6 0.000001167 0.000001558 0.000009041 13 8 -0.000000410 -0.000000186 -0.000001078 14 6 -0.000002720 -0.000000005 0.000001956 15 7 -0.000002061 -0.000000638 0.000000051 16 6 0.000001684 0.000002746 -0.000000604 17 1 0.000002243 0.000000523 -0.000000061 18 1 -0.000001257 0.000001716 0.000002561 19 7 -0.000000597 -0.000000529 -0.000011694 20 1 0.000000994 -0.000001488 0.000001069 21 1 -0.000001071 0.000003316 0.000001628 22 6 -0.000000146 -0.000003454 0.000000102 23 6 -0.000001144 -0.000000978 0.000001468 24 8 -0.000005738 -0.000000374 -0.000001984 25 1 0.000003263 0.000001714 -0.000000190 26 1 -0.000000179 0.000000251 -0.000000505 27 1 -0.000000282 0.000000550 -0.000000659 28 1 -0.000000089 -0.000000538 -0.000000370 29 1 0.000001044 -0.000000444 0.000000022 30 1 0.000000917 0.000001314 0.000000395 31 1 -0.000001550 -0.000001222 -0.000000307 32 1 -0.000002289 -0.000000718 -0.000002897 33 8 -0.000006532 0.000010498 0.000000443 34 1 -0.000000049 0.000000233 -0.000001116 35 8 0.000003897 0.000000907 -0.000008386 36 1 0.000000334 0.000001506 0.000000683 37 8 -0.000003790 -0.000003222 -0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014100 RMS 0.000003776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012367 RMS 0.000002092 Search for a local minimum. Step number 38 out of a maximum of 215 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -1.53D-08 DEPred=-1.41D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.76D-03 DXMaxT set to 6.66D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 -1 1 1 1 1 0 -1 ITU= -1 1 1 1 1 1 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00236 0.00320 0.00557 0.00651 Eigenvalues --- 0.00738 0.00877 0.01141 0.01201 0.01519 Eigenvalues --- 0.01619 0.01639 0.01864 0.01989 0.02176 Eigenvalues --- 0.02318 0.02355 0.02537 0.02678 0.03217 Eigenvalues --- 0.03614 0.04060 0.04506 0.04633 0.04822 Eigenvalues --- 0.05073 0.05534 0.05627 0.05787 0.06124 Eigenvalues --- 0.06325 0.06759 0.07044 0.07610 0.08238 Eigenvalues --- 0.08637 0.09557 0.11602 0.12298 0.13470 Eigenvalues --- 0.13661 0.13996 0.14740 0.15529 0.15874 Eigenvalues --- 0.16010 0.16027 0.16109 0.16208 0.16992 Eigenvalues --- 0.17423 0.17954 0.20202 0.21288 0.21508 Eigenvalues --- 0.22370 0.23482 0.23894 0.24029 0.24998 Eigenvalues --- 0.25123 0.25167 0.25529 0.25878 0.27619 Eigenvalues --- 0.29019 0.29874 0.30718 0.31317 0.31941 Eigenvalues --- 0.34080 0.34100 0.34156 0.34313 0.34356 Eigenvalues --- 0.34390 0.34404 0.35205 0.35984 0.38318 Eigenvalues --- 0.39190 0.39615 0.40495 0.41951 0.43419 Eigenvalues --- 0.44047 0.45015 0.45309 0.46019 0.46356 Eigenvalues --- 0.47145 0.48424 0.49993 0.51262 0.51840 Eigenvalues --- 0.52172 0.52889 0.53106 0.54005 0.56750 Eigenvalues --- 0.59778 0.62127 0.78959 0.92877 1.25442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.85160398D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20904 -0.20904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012902 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07235 -0.00001 0.00000 -0.00001 -0.00001 3.07235 R2 3.02589 -0.00001 0.00000 -0.00002 -0.00002 3.02587 R3 3.06109 0.00001 0.00001 0.00001 0.00002 3.06111 R4 2.78431 0.00000 -0.00000 0.00001 0.00000 2.78432 R5 2.70571 0.00001 -0.00000 0.00001 0.00001 2.70572 R6 2.88372 -0.00000 0.00000 -0.00000 0.00000 2.88372 R7 2.07090 -0.00000 -0.00000 -0.00000 -0.00000 2.07090 R8 2.07047 -0.00000 0.00000 -0.00000 -0.00000 2.07047 R9 2.72994 0.00000 -0.00000 0.00000 -0.00000 2.72994 R10 2.93207 -0.00000 0.00000 -0.00001 -0.00000 2.93207 R11 2.07370 0.00000 -0.00000 0.00000 0.00000 2.07370 R12 2.73397 -0.00000 -0.00001 0.00000 -0.00001 2.73396 R13 2.71681 0.00000 0.00000 -0.00000 0.00000 2.71681 R14 2.89252 -0.00000 0.00001 -0.00001 -0.00001 2.89251 R15 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R16 2.60959 -0.00000 -0.00000 0.00000 -0.00000 2.60959 R17 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63774 R18 2.56313 0.00000 0.00000 0.00000 0.00001 2.56314 R19 2.62925 -0.00000 -0.00000 -0.00001 -0.00001 2.62925 R20 2.48168 0.00000 -0.00000 -0.00000 -0.00000 2.48168 R21 2.58934 0.00000 0.00000 0.00001 0.00001 2.58935 R22 2.60195 -0.00001 -0.00000 -0.00001 -0.00001 2.60194 R23 2.72412 -0.00000 -0.00001 -0.00002 -0.00004 2.72408 R24 1.91634 -0.00000 0.00000 -0.00000 -0.00000 1.91634 R25 2.29944 0.00000 0.00000 0.00000 0.00000 2.29944 R26 2.72385 0.00000 0.00000 0.00001 0.00001 2.72385 R27 2.61180 0.00000 -0.00000 0.00000 0.00000 2.61180 R28 2.46508 0.00000 -0.00000 0.00000 0.00000 2.46509 R29 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R30 1.91305 -0.00000 -0.00000 -0.00000 -0.00000 1.91305 R31 1.91260 -0.00000 -0.00000 0.00000 -0.00000 1.91260 R32 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R33 2.06897 0.00000 -0.00000 0.00000 0.00000 2.06897 R34 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06344 R35 2.68766 -0.00000 -0.00000 0.00000 0.00000 2.68766 R36 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07809 R37 1.83339 0.00000 -0.00000 0.00000 -0.00000 1.83339 R38 1.86138 -0.00000 0.00000 -0.00000 -0.00000 1.86138 R39 1.83560 -0.00000 0.00000 -0.00000 0.00000 1.83560 A1 1.81468 -0.00001 -0.00000 -0.00001 -0.00001 1.81467 A2 1.84450 -0.00000 0.00000 -0.00000 -0.00000 1.84450 A3 1.93835 0.00000 -0.00000 0.00001 0.00001 1.93836 A4 1.73462 0.00001 -0.00000 0.00001 0.00000 1.73462 A5 2.10245 -0.00000 0.00001 -0.00000 0.00000 2.10246 A6 2.00065 -0.00000 -0.00000 -0.00000 -0.00000 2.00064 A7 2.13410 -0.00000 -0.00001 0.00000 -0.00000 2.13410 A8 1.92059 -0.00000 -0.00000 -0.00002 -0.00002 1.92056 A9 1.94435 0.00000 0.00000 -0.00000 -0.00000 1.94435 A10 1.86349 -0.00000 0.00001 -0.00002 -0.00001 1.86349 A11 1.93793 0.00000 -0.00000 0.00001 0.00000 1.93793 A12 1.90576 0.00000 0.00000 0.00002 0.00002 1.90578 A13 1.88961 -0.00000 -0.00000 0.00001 0.00001 1.88962 A14 1.92234 -0.00000 -0.00001 -0.00001 -0.00003 1.92231 A15 1.98470 0.00000 0.00001 0.00002 0.00003 1.98473 A16 1.89300 -0.00000 0.00001 0.00001 0.00001 1.89301 A17 1.85499 -0.00000 0.00000 -0.00001 -0.00001 1.85498 A18 1.88265 0.00000 0.00000 0.00001 0.00001 1.88266 A19 1.92367 -0.00000 -0.00001 -0.00001 -0.00002 1.92365 A20 1.91643 0.00000 -0.00000 0.00001 0.00000 1.91643 A21 1.91483 -0.00000 -0.00000 -0.00001 -0.00001 1.91482 A22 1.81560 0.00000 -0.00001 0.00000 -0.00000 1.81560 A23 1.90705 0.00000 0.00000 0.00001 0.00002 1.90707 A24 2.02334 -0.00000 0.00001 -0.00001 -0.00000 2.02333 A25 1.85757 0.00000 0.00000 -0.00000 0.00000 1.85757 A26 1.94405 -0.00000 -0.00000 0.00000 0.00000 1.94405 A27 2.18457 0.00000 -0.00000 0.00000 0.00000 2.18457 A28 2.25424 -0.00000 0.00000 -0.00001 -0.00000 2.25423 A29 1.84425 0.00000 -0.00000 0.00001 0.00000 1.84426 A30 2.18602 0.00000 -0.00000 0.00001 0.00001 2.18603 A31 1.84065 -0.00000 0.00000 0.00000 0.00000 1.84065 A32 2.25651 -0.00000 -0.00000 -0.00001 -0.00001 2.25650 A33 1.96592 -0.00000 -0.00000 0.00000 -0.00000 1.96592 A34 2.15385 0.00000 0.00000 0.00000 0.00001 2.15386 A35 2.08514 0.00000 0.00001 0.00001 0.00002 2.08516 A36 2.04331 -0.00000 -0.00001 -0.00001 -0.00002 2.04329 A37 2.20889 -0.00000 -0.00000 -0.00001 -0.00001 2.20888 A38 2.09493 -0.00000 -0.00001 -0.00002 -0.00002 2.09491 A39 1.97690 0.00000 0.00000 0.00002 0.00003 1.97692 A40 2.08169 0.00000 0.00000 0.00001 0.00002 2.08171 A41 1.90749 0.00000 0.00000 0.00000 0.00001 1.90750 A42 2.29397 -0.00000 -0.00001 -0.00002 -0.00002 2.29394 A43 2.07359 0.00000 -0.00000 0.00000 0.00000 2.07360 A44 1.93644 -0.00000 0.00000 -0.00000 -0.00000 1.93644 A45 2.27310 -0.00000 0.00000 0.00000 0.00000 2.27310 A46 1.82883 0.00000 -0.00000 0.00001 0.00000 1.82884 A47 1.97456 -0.00000 0.00000 -0.00001 -0.00001 1.97455 A48 2.12188 0.00000 -0.00000 0.00001 0.00000 2.12188 A49 2.18588 0.00000 -0.00000 0.00000 0.00000 2.18588 A50 1.96871 0.00000 -0.00000 -0.00000 -0.00000 1.96871 A51 2.04804 0.00000 0.00000 0.00000 0.00001 2.04804 A52 1.98447 -0.00000 0.00000 -0.00002 -0.00001 1.98445 A53 1.78068 -0.00000 -0.00000 -0.00001 -0.00001 1.78068 A54 1.92650 0.00000 -0.00001 0.00000 -0.00000 1.92649 A55 1.96843 -0.00000 0.00000 0.00000 0.00001 1.96843 A56 1.93393 -0.00000 -0.00000 -0.00001 -0.00002 1.93392 A57 1.95024 0.00000 0.00000 0.00001 0.00001 1.95025 A58 1.90217 0.00000 0.00000 0.00000 0.00001 1.90218 A59 1.79361 0.00000 0.00000 0.00001 0.00001 1.79361 A60 1.95554 -0.00000 -0.00000 -0.00001 -0.00002 1.95553 A61 1.94863 0.00000 -0.00000 0.00000 0.00000 1.94863 A62 1.86309 0.00000 0.00000 0.00001 0.00002 1.86310 A63 1.96201 -0.00000 -0.00000 -0.00001 -0.00001 1.96200 A64 1.93527 0.00000 0.00000 -0.00000 0.00000 1.93527 A65 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89616 A66 1.94722 -0.00000 0.00000 0.00000 0.00001 1.94723 A67 1.90114 -0.00000 -0.00000 -0.00001 -0.00001 1.90113 D1 0.74046 0.00000 0.00014 -0.00005 0.00008 0.74055 D2 -1.07726 -0.00000 0.00014 -0.00006 0.00008 -1.07717 D3 3.02627 -0.00000 0.00014 -0.00006 0.00009 3.02636 D4 0.53990 0.00000 -0.00011 -0.00000 -0.00011 0.53979 D5 2.44008 -0.00000 -0.00011 -0.00001 -0.00012 2.43996 D6 -1.64465 0.00000 -0.00011 -0.00001 -0.00012 -1.64477 D7 -1.91552 -0.00000 0.00015 0.00010 0.00025 -1.91527 D8 2.49152 0.00000 0.00016 0.00011 0.00026 2.49178 D9 0.22486 0.00000 0.00015 0.00011 0.00026 0.22512 D10 -1.85597 0.00000 -0.00004 -0.00002 -0.00006 -1.85603 D11 0.30122 -0.00000 -0.00005 -0.00002 -0.00007 0.30114 D12 2.36100 -0.00000 -0.00005 -0.00002 -0.00007 2.36093 D13 1.13388 0.00000 -0.00005 0.00006 0.00001 1.13389 D14 -3.06949 0.00000 -0.00005 0.00005 -0.00000 -3.06949 D15 -0.92279 0.00000 -0.00005 0.00005 0.00000 -0.92279 D16 -1.02704 0.00000 -0.00004 0.00007 0.00003 -1.02702 D17 1.05276 0.00000 -0.00004 0.00006 0.00002 1.05278 D18 -3.08372 0.00000 -0.00004 0.00006 0.00002 -3.08370 D19 -3.10929 -0.00000 -0.00004 0.00004 0.00000 -3.10929 D20 -1.02948 -0.00000 -0.00004 0.00003 -0.00001 -1.02949 D21 1.11722 -0.00000 -0.00004 0.00003 -0.00001 1.11721 D22 2.24008 0.00000 0.00007 -0.00003 0.00005 2.24013 D23 0.08281 -0.00000 0.00007 -0.00003 0.00003 0.08284 D24 -1.98005 0.00000 0.00007 -0.00002 0.00005 -1.98000 D25 -1.77737 0.00000 -0.00004 0.00004 0.00000 -1.77737 D26 2.51202 0.00000 -0.00004 0.00003 -0.00001 2.51200 D27 0.32927 0.00000 -0.00004 0.00004 -0.00000 0.32926 D28 0.34044 0.00000 -0.00005 0.00003 -0.00002 0.34042 D29 -1.65336 -0.00000 -0.00005 0.00002 -0.00003 -1.65339 D30 2.44708 -0.00000 -0.00005 0.00003 -0.00003 2.44705 D31 2.37600 0.00000 -0.00005 0.00003 -0.00002 2.37598 D32 0.38220 -0.00000 -0.00005 0.00002 -0.00003 0.38217 D33 -1.80055 0.00000 -0.00005 0.00003 -0.00002 -1.80057 D34 -2.64920 0.00000 -0.00006 0.00004 -0.00002 -2.64922 D35 -0.47403 0.00000 -0.00006 0.00002 -0.00003 -0.47407 D36 1.60366 0.00000 -0.00006 0.00003 -0.00003 1.60364 D37 -2.03588 0.00000 -0.00008 0.00017 0.00008 -2.03579 D38 1.12525 0.00000 -0.00004 0.00014 0.00010 1.12534 D39 2.19800 0.00000 -0.00008 0.00017 0.00010 2.19810 D40 -0.92406 0.00000 -0.00003 0.00014 0.00011 -0.92395 D41 0.02543 0.00000 -0.00008 0.00018 0.00010 0.02553 D42 -3.09663 0.00000 -0.00003 0.00015 0.00011 -3.09652 D43 0.67013 -0.00000 0.00002 -0.00001 0.00002 0.67014 D44 -1.38608 0.00000 0.00003 0.00001 0.00004 -1.38604 D45 2.76479 0.00000 0.00003 0.00000 0.00003 2.76482 D46 2.77381 -0.00000 0.00002 -0.00002 -0.00000 2.77381 D47 0.71760 0.00000 0.00002 -0.00000 0.00002 0.71762 D48 -1.41472 -0.00000 0.00002 -0.00001 0.00001 -1.41470 D49 -1.38213 -0.00000 0.00002 -0.00002 -0.00000 -1.38213 D50 2.84485 -0.00000 0.00003 -0.00001 0.00002 2.84487 D51 0.71253 -0.00000 0.00003 -0.00001 0.00001 0.71254 D52 0.02321 0.00000 0.00004 -0.00003 0.00001 0.02322 D53 -3.11736 0.00000 0.00003 -0.00004 -0.00001 -3.11738 D54 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D55 0.00850 -0.00000 -0.00001 -0.00002 -0.00003 0.00848 D56 3.11950 0.00000 -0.00003 0.00005 0.00002 3.11951 D57 -0.06483 0.00000 -0.00005 0.00008 0.00003 -0.06480 D58 -0.00551 0.00000 0.00001 0.00002 0.00003 -0.00548 D59 3.09335 0.00000 -0.00001 0.00005 0.00004 3.09339 D60 -3.12676 0.00000 0.00001 0.00001 0.00002 -3.12674 D61 0.01356 0.00000 0.00002 0.00003 0.00005 0.01361 D62 3.12270 -0.00000 -0.00001 -0.00002 -0.00003 3.12267 D63 -0.00911 -0.00000 0.00001 0.00001 0.00001 -0.00910 D64 -0.01782 -0.00000 -0.00002 -0.00003 -0.00005 -0.01787 D65 3.13355 -0.00000 -0.00000 -0.00000 -0.00001 3.13354 D66 -0.00598 -0.00000 -0.00000 -0.00004 -0.00004 -0.00603 D67 3.08912 0.00000 -0.00002 0.00008 0.00006 3.08918 D68 0.00407 0.00000 -0.00002 0.00007 0.00005 0.00412 D69 3.06490 0.00000 -0.00004 0.00003 -0.00001 3.06489 D70 -3.09206 -0.00000 0.00000 -0.00005 -0.00005 -3.09212 D71 -0.03124 -0.00000 -0.00003 -0.00009 -0.00011 -0.03135 D72 0.22998 -0.00000 -0.00009 -0.00016 -0.00024 0.22974 D73 2.58779 -0.00000 -0.00008 -0.00018 -0.00026 2.58753 D74 -2.95520 -0.00000 -0.00010 -0.00004 -0.00014 -2.95534 D75 -0.59738 0.00000 -0.00010 -0.00006 -0.00016 -0.59754 D76 3.12657 -0.00000 -0.00001 0.00001 -0.00000 3.12656 D77 -0.00687 -0.00000 0.00002 -0.00006 -0.00005 -0.00691 D78 0.06108 0.00000 0.00002 0.00004 0.00006 0.06114 D79 -3.07235 -0.00000 0.00004 -0.00003 0.00001 -3.07234 D80 0.01222 0.00000 0.00000 0.00004 0.00004 0.01226 D81 -3.14134 0.00000 -0.00002 0.00001 -0.00001 -3.14135 D82 -3.11988 -0.00000 0.00003 -0.00004 -0.00001 -3.11989 D83 0.00975 -0.00000 0.00001 -0.00007 -0.00006 0.00969 D84 0.00577 0.00000 -0.00000 0.00000 0.00000 0.00577 D85 -3.12459 0.00000 0.00002 0.00004 0.00005 -3.12454 D86 -0.00008 -0.00000 -0.00001 -0.00002 -0.00002 -0.00010 D87 -3.09709 -0.00000 0.00001 -0.00005 -0.00004 -3.09713 D88 -0.60643 -0.00000 0.00002 -0.00002 0.00000 -0.60643 D89 1.45372 -0.00000 0.00002 -0.00002 -0.00001 1.45371 D90 -2.70386 -0.00000 0.00002 -0.00002 0.00000 -2.70386 D91 1.44444 0.00000 0.00001 -0.00002 -0.00001 1.44443 D92 -2.77859 -0.00000 0.00001 -0.00003 -0.00002 -2.77861 D93 -0.65298 -0.00000 0.00001 -0.00003 -0.00002 -0.65300 D94 -2.71379 0.00000 0.00001 -0.00002 -0.00001 -2.71380 D95 -0.65364 -0.00000 0.00001 -0.00003 -0.00002 -0.65366 D96 1.47196 0.00000 0.00001 -0.00003 -0.00001 1.47195 D97 -1.10762 -0.00000 -0.00008 -0.00017 -0.00025 -1.10787 D98 -3.05829 -0.00000 -0.00008 -0.00018 -0.00026 -3.05855 D99 1.08248 -0.00000 -0.00008 -0.00018 -0.00026 1.08222 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-3.681879D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6258 -DE/DX = 0.0 ! ! R2 R(1,33) 1.6012 -DE/DX = 0.0 ! ! R3 R(1,35) 1.6199 -DE/DX = 0.0 ! ! R4 R(1,37) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4318 -DE/DX = 0.0 ! ! R6 R(3,4) 1.526 -DE/DX = 0.0 ! ! R7 R(3,31) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,32) 1.0956 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4446 -DE/DX = 0.0 ! ! R10 R(4,23) 1.5516 -DE/DX = 0.0 ! ! R11 R(4,30) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4468 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4377 -DE/DX = 0.0 ! ! R14 R(6,22) 1.5307 -DE/DX = 0.0 ! ! R15 R(6,29) 1.093 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3809 -DE/DX = 0.0 ! ! R17 R(7,16) 1.3958 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3564 -DE/DX = 0.0 ! ! R19 R(8,14) 1.3913 -DE/DX = 0.0 ! ! R20 R(9,10) 1.3132 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3702 -DE/DX = 0.0 ! ! R22 R(10,19) 1.3769 -DE/DX = 0.0 ! ! R23 R(11,12) 1.4415 -DE/DX = 0.0 ! ! R24 R(11,18) 1.0141 -DE/DX = 0.0 ! ! R25 R(12,13) 1.2168 -DE/DX = 0.0 ! ! R26 R(12,14) 1.4414 -DE/DX = 0.0 ! ! R27 R(14,15) 1.3821 -DE/DX = 0.0 ! ! R28 R(15,16) 1.3045 -DE/DX = 0.0 ! ! R29 R(16,17) 1.0812 -DE/DX = 0.0 ! ! R30 R(19,20) 1.0123 -DE/DX = 0.0 ! ! R31 R(19,21) 1.0121 -DE/DX = 0.0 ! ! R32 R(22,23) 1.5264 -DE/DX = 0.0 ! ! R33 R(22,27) 1.0948 -DE/DX = 0.0 ! ! R34 R(22,28) 1.0919 -DE/DX = 0.0 ! ! R35 R(23,24) 1.4222 -DE/DX = 0.0 ! ! R36 R(23,26) 1.0997 -DE/DX = 0.0 ! ! R37 R(24,25) 0.9702 -DE/DX = 0.0 ! ! R38 R(33,34) 0.985 -DE/DX = 0.0 ! ! R39 R(35,36) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,33) 103.9734 -DE/DX = 0.0 ! ! A2 A(2,1,35) 105.6821 -DE/DX = 0.0 ! ! A3 A(2,1,37) 111.0593 -DE/DX = 0.0 ! ! A4 A(33,1,35) 99.3864 -DE/DX = 0.0 ! ! A5 A(33,1,37) 120.4617 -DE/DX = 0.0 ! ! A6 A(35,1,37) 114.6287 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2749 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.0415 -DE/DX = 0.0 ! ! A9 A(2,3,31) 111.403 -DE/DX = 0.0 ! ! A10 A(2,3,32) 106.7702 -DE/DX = 0.0 ! ! A11 A(4,3,31) 111.0351 -DE/DX = 0.0 ! ! A12 A(4,3,32) 109.1922 -DE/DX = 0.0 ! ! A13 A(31,3,32) 108.2667 -DE/DX = 0.0 ! ! A14 A(3,4,5) 110.1419 -DE/DX = 0.0 ! ! A15 A(3,4,23) 113.7151 -DE/DX = 0.0 ! ! A16 A(3,4,30) 108.4608 -DE/DX = 0.0 ! ! A17 A(5,4,23) 106.2832 -DE/DX = 0.0 ! ! A18 A(5,4,30) 107.8679 -DE/DX = 0.0 ! ! A19 A(23,4,30) 110.2181 -DE/DX = 0.0 ! ! A20 A(4,5,6) 109.8033 -DE/DX = 0.0 ! ! A21 A(5,6,7) 109.7116 -DE/DX = 0.0 ! ! A22 A(5,6,22) 104.0261 -DE/DX = 0.0 ! ! A23 A(5,6,29) 109.2662 -DE/DX = 0.0 ! ! A24 A(7,6,22) 115.9287 -DE/DX = 0.0 ! ! A25 A(7,6,29) 106.4309 -DE/DX = 0.0 ! ! A26 A(22,6,29) 111.3858 -DE/DX = 0.0 ! ! A27 A(6,7,8) 125.1667 -DE/DX = 0.0 ! ! A28 A(6,7,16) 129.1582 -DE/DX = 0.0 ! ! A29 A(8,7,16) 105.6679 -DE/DX = 0.0 ! ! A30 A(7,8,9) 125.2499 -DE/DX = 0.0 ! ! A31 A(7,8,14) 105.4614 -DE/DX = 0.0 ! ! A32 A(9,8,14) 129.2886 -DE/DX = 0.0 ! ! A33 A(8,9,10) 112.6389 -DE/DX = 0.0 ! ! A34 A(9,10,11) 123.4065 -DE/DX = 0.0 ! ! A35 A(9,10,19) 119.4697 -DE/DX = 0.0 ! ! A36 A(11,10,19) 117.0733 -DE/DX = 0.0 ! ! A37 A(10,11,12) 126.56 -DE/DX = 0.0 ! ! A38 A(10,11,18) 120.0308 -DE/DX = 0.0 ! ! A39 A(12,11,18) 113.2678 -DE/DX = 0.0 ! ! A40 A(11,12,13) 119.2721 -DE/DX = 0.0 ! ! A41 A(11,12,14) 109.2913 -DE/DX = 0.0 ! ! A42 A(13,12,14) 131.4346 -DE/DX = 0.0 ! ! A43 A(8,14,12) 118.8082 -DE/DX = 0.0 ! ! A44 A(8,14,15) 110.9498 -DE/DX = 0.0 ! ! A45 A(12,14,15) 130.2391 -DE/DX = 0.0 ! ! A46 A(14,15,16) 104.7844 -DE/DX = 0.0 ! ! A47 A(7,16,15) 113.1339 -DE/DX = 0.0 ! ! A48 A(7,16,17) 121.5745 -DE/DX = 0.0 ! ! A49 A(15,16,17) 125.2414 -DE/DX = 0.0 ! ! A50 A(10,19,20) 112.7989 -DE/DX = 0.0 ! ! A51 A(10,19,21) 117.3438 -DE/DX = 0.0 ! ! A52 A(20,19,21) 113.7016 -DE/DX = 0.0 ! ! A53 A(6,22,23) 102.0257 -DE/DX = 0.0 ! ! A54 A(6,22,27) 110.3803 -DE/DX = 0.0 ! ! A55 A(6,22,28) 112.7825 -DE/DX = 0.0 ! ! A56 A(23,22,27) 110.8063 -DE/DX = 0.0 ! ! A57 A(23,22,28) 111.7403 -DE/DX = 0.0 ! ! A58 A(27,22,28) 108.9866 -DE/DX = 0.0 ! ! A59 A(4,23,22) 102.766 -DE/DX = 0.0 ! ! A60 A(4,23,24) 112.0443 -DE/DX = 0.0 ! ! A61 A(4,23,26) 111.6482 -DE/DX = 0.0 ! ! A62 A(22,23,24) 106.747 -DE/DX = 0.0 ! ! A63 A(22,23,26) 112.4147 -DE/DX = 0.0 ! ! A64 A(24,23,26) 110.8826 -DE/DX = 0.0 ! ! A65 A(23,24,25) 108.6416 -DE/DX = 0.0 ! ! A66 A(1,33,34) 111.5676 -DE/DX = 0.0 ! ! A67 A(1,35,36) 108.9272 -DE/DX = 0.0 ! ! D1 D(33,1,2,3) 42.4254 -DE/DX = 0.0 ! ! D2 D(35,1,2,3) -61.7223 -DE/DX = 0.0 ! ! D3 D(37,1,2,3) 173.3926 -DE/DX = 0.0 ! ! D4 D(2,1,33,34) 30.934 -DE/DX = 0.0 ! ! D5 D(35,1,33,34) 139.8061 -DE/DX = 0.0 ! ! D6 D(37,1,33,34) -94.2315 -DE/DX = 0.0 ! ! D7 D(2,1,35,36) -109.7515 -DE/DX = 0.0 ! ! D8 D(33,1,35,36) 142.7537 -DE/DX = 0.0 ! ! D9 D(37,1,35,36) 12.8836 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -106.3393 -DE/DX = 0.0 ! ! D11 D(1,2,3,31) 17.2586 -DE/DX = 0.0 ! ! D12 D(1,2,3,32) 135.2752 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 64.9667 -DE/DX = 0.0 ! ! D14 D(2,3,4,23) -175.869 -DE/DX = 0.0 ! ! D15 D(2,3,4,30) -52.872 -DE/DX = 0.0 ! ! D16 D(31,3,4,5) -58.8453 -DE/DX = 0.0 ! ! D17 D(31,3,4,23) 60.319 -DE/DX = 0.0 ! ! D18 D(31,3,4,30) -176.684 -DE/DX = 0.0 ! ! D19 D(32,3,4,5) -178.1493 -DE/DX = 0.0 ! ! D20 D(32,3,4,23) -58.985 -DE/DX = 0.0 ! ! D21 D(32,3,4,30) 64.012 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 128.3472 -DE/DX = 0.0 ! ! D23 D(23,4,5,6) 4.7448 -DE/DX = 0.0 ! ! D24 D(30,4,5,6) -113.4486 -DE/DX = 0.0 ! ! D25 D(3,4,23,22) -101.836 -DE/DX = 0.0 ! ! D26 D(3,4,23,24) 143.928 -DE/DX = 0.0 ! ! D27 D(3,4,23,26) 18.8657 -DE/DX = 0.0 ! ! D28 D(5,4,23,22) 19.5056 -DE/DX = 0.0 ! ! D29 D(5,4,23,24) -94.7304 -DE/DX = 0.0 ! ! D30 D(5,4,23,26) 140.2073 -DE/DX = 0.0 ! ! D31 D(30,4,23,22) 136.1346 -DE/DX = 0.0 ! ! D32 D(30,4,23,24) 21.8986 -DE/DX = 0.0 ! ! D33 D(30,4,23,26) -103.1637 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -151.7881 -DE/DX = 0.0 ! ! D35 D(4,5,6,22) -27.1601 -DE/DX = 0.0 ! ! D36 D(4,5,6,29) 91.8831 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -116.6471 -DE/DX = 0.0 ! ! D38 D(5,6,7,16) 64.4718 -DE/DX = 0.0 ! ! D39 D(22,6,7,8) 125.936 -DE/DX = 0.0 ! ! D40 D(22,6,7,16) -52.945 -DE/DX = 0.0 ! ! D41 D(29,6,7,8) 1.4571 -DE/DX = 0.0 ! ! D42 D(29,6,7,16) -177.424 -DE/DX = 0.0 ! ! D43 D(5,6,22,23) 38.3954 -DE/DX = 0.0 ! ! D44 D(5,6,22,27) -79.4166 -DE/DX = 0.0 ! ! D45 D(5,6,22,28) 158.4106 -DE/DX = 0.0 ! ! D46 D(7,6,22,23) 158.9275 -DE/DX = 0.0 ! ! D47 D(7,6,22,27) 41.1155 -DE/DX = 0.0 ! ! D48 D(7,6,22,28) -81.0573 -DE/DX = 0.0 ! ! D49 D(29,6,22,23) -79.1903 -DE/DX = 0.0 ! ! D50 D(29,6,22,27) 162.9976 -DE/DX = 0.0 ! ! D51 D(29,6,22,28) 40.8248 -DE/DX = 0.0 ! ! D52 D(6,7,8,9) 1.3299 -DE/DX = 0.0 ! ! D53 D(6,7,8,14) -178.6117 -DE/DX = 0.0 ! ! D54 D(16,7,8,9) -179.5712 -DE/DX = 0.0 ! ! D55 D(16,7,8,14) 0.4872 -DE/DX = 0.0 ! ! D56 D(6,7,16,15) 178.734 -DE/DX = 0.0 ! ! D57 D(6,7,16,17) -3.7144 -DE/DX = 0.0 ! ! D58 D(8,7,16,15) -0.3159 -DE/DX = 0.0 ! ! D59 D(8,7,16,17) 177.2357 -DE/DX = 0.0 ! ! D60 D(7,8,9,10) -179.1503 -DE/DX = 0.0 ! ! D61 D(14,8,9,10) 0.777 -DE/DX = 0.0 ! ! D62 D(7,8,14,12) 178.9173 -DE/DX = 0.0 ! ! D63 D(7,8,14,15) -0.5222 -DE/DX = 0.0 ! ! D64 D(9,8,14,12) -1.0211 -DE/DX = 0.0 ! ! D65 D(9,8,14,15) 179.5394 -DE/DX = 0.0 ! ! D66 D(8,9,10,11) -0.3429 -DE/DX = 0.0 ! ! D67 D(8,9,10,19) 176.9934 -DE/DX = 0.0 ! ! D68 D(9,10,11,12) 0.2334 -DE/DX = 0.0 ! ! D69 D(9,10,11,18) 175.6057 -DE/DX = 0.0 ! ! D70 D(19,10,11,12) -177.1622 -DE/DX = 0.0 ! ! D71 D(19,10,11,18) -1.7899 -DE/DX = 0.0 ! ! D72 D(9,10,19,20) 13.1769 -DE/DX = 0.0 ! ! D73 D(9,10,19,21) 148.2697 -DE/DX = 0.0 ! ! D74 D(11,10,19,20) -169.3203 -DE/DX = 0.0 ! ! D75 D(11,10,19,21) -34.2275 -DE/DX = 0.0 ! ! D76 D(10,11,12,13) 179.139 -DE/DX = 0.0 ! ! D77 D(10,11,12,14) -0.3934 -DE/DX = 0.0 ! ! D78 D(18,11,12,13) 3.4996 -DE/DX = 0.0 ! ! D79 D(18,11,12,14) -176.0328 -DE/DX = 0.0 ! ! D80 D(11,12,14,8) 0.7 -DE/DX = 0.0 ! ! D81 D(11,12,14,15) -179.9857 -DE/DX = 0.0 ! ! D82 D(13,12,14,8) -178.7559 -DE/DX = 0.0 ! ! D83 D(13,12,14,15) 0.5584 -DE/DX = 0.0 ! ! D84 D(8,14,15,16) 0.3307 -DE/DX = 0.0 ! ! D85 D(12,14,15,16) -179.0259 -DE/DX = 0.0 ! ! D86 D(14,15,16,7) -0.0045 -DE/DX = 0.0 ! ! D87 D(14,15,16,17) -177.4504 -DE/DX = 0.0 ! ! D88 D(6,22,23,4) -34.7461 -DE/DX = 0.0 ! ! D89 D(6,22,23,24) 83.292 -DE/DX = 0.0 ! ! D90 D(6,22,23,26) -154.9199 -DE/DX = 0.0 ! ! D91 D(27,22,23,4) 82.7605 -DE/DX = 0.0 ! ! D92 D(27,22,23,24) -159.2014 -DE/DX = 0.0 ! ! D93 D(27,22,23,26) -37.4133 -DE/DX = 0.0 ! ! D94 D(28,22,23,4) -155.489 -DE/DX = 0.0 ! ! D95 D(28,22,23,24) -37.4509 -DE/DX = 0.0 ! ! D96 D(28,22,23,26) 84.3372 -DE/DX = 0.0 ! ! D97 D(4,23,24,25) -63.462 -DE/DX = 0.0 ! ! D98 D(22,23,24,25) -175.2272 -DE/DX = 0.0 ! ! D99 D(26,23,24,25) 62.0216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.519356 -0.611971 0.727954 2 8 0 -0.090835 0.521712 1.811662 3 6 0 1.216792 0.568142 2.393040 4 6 0 1.161987 0.093096 3.842179 5 8 0 0.784315 -1.300286 3.894963 6 6 0 1.733419 -2.035116 4.702628 7 7 0 1.791946 -3.401479 4.259312 8 6 0 1.433237 -4.499322 5.016315 9 7 0 0.947997 -4.452681 6.282038 10 6 0 0.704824 -5.645580 6.774463 11 7 0 0.913784 -6.806502 6.077256 12 6 0 1.422436 -6.921316 4.733334 13 8 0 1.571039 -8.026235 4.245788 14 6 0 1.679443 -5.604176 4.207297 15 7 0 2.166964 -5.214804 2.974038 16 6 0 2.222527 -3.912901 3.033995 17 1 0 2.524295 -3.263397 2.224064 18 1 0 0.771808 -7.702843 6.529788 19 7 0 0.266448 -5.765413 8.074194 20 1 0 -0.030212 -4.882635 8.471096 21 1 0 -0.354569 -6.535968 8.286181 22 6 0 3.030624 -1.233108 4.572463 23 6 0 2.518420 0.204702 4.587193 24 8 0 2.349452 0.565586 5.952479 25 1 0 1.952298 1.449848 5.992649 26 1 0 3.203838 0.899220 4.080099 27 1 0 3.525455 -1.459959 3.622528 28 1 0 3.728569 -1.422223 5.390641 29 1 0 1.382749 -2.060612 5.737513 30 1 0 0.391635 0.670906 4.368371 31 1 0 1.933909 -0.022878 1.812201 32 1 0 1.536291 1.615900 2.369306 33 8 0 0.102495 -1.964771 1.317175 34 1 0 0.134685 -1.949809 2.301536 35 8 0 0.465140 -0.399291 -0.540701 36 1 0 -0.050496 -0.044966 -1.283741 37 8 0 -1.955825 -0.525919 0.411657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625819 0.000000 3 C 2.679438 1.431798 0.000000 4 C 3.608660 2.424103 1.526001 0.000000 5 O 3.493319 2.902707 2.435946 1.444622 0.000000 6 C 4.785225 4.268836 3.518247 2.365628 1.446754 7 N 5.059048 4.992723 4.423988 3.575318 2.358619 8 C 6.108531 6.148445 5.710308 4.747891 3.451429 9 N 6.910284 6.768163 6.356511 5.163603 3.957590 10 C 7.962168 7.956002 7.620324 6.460626 5.213389 11 N 8.309100 8.538576 8.249281 7.256833 5.924321 12 C 7.721493 8.137864 7.849284 7.075589 5.718920 13 O 8.468543 9.041802 8.798948 8.139641 6.780885 14 C 6.470136 6.811715 6.450046 5.732362 4.407072 15 N 5.783362 6.273467 5.889215 5.471512 4.252443 16 C 4.871539 5.148935 4.637033 4.222075 3.104107 17 H 4.304907 4.619094 4.052013 3.967395 3.110183 18 H 9.252505 9.520934 9.258504 8.255431 6.923525 19 N 9.007924 8.881154 8.561109 7.282449 6.137713 20 H 8.856301 8.576637 8.258859 6.899717 5.868362 21 H 9.604566 9.581221 9.363049 8.123643 6.927642 22 C 5.269575 4.521607 3.359223 2.404982 2.347216 23 C 4.978831 3.822601 2.576942 1.551584 2.398185 24 O 6.075554 4.806589 3.735309 2.467121 3.188182 25 H 6.170671 4.745154 3.778302 2.662685 3.650713 26 H 5.232853 4.017860 2.627572 2.208076 3.275087 27 H 5.045605 4.503755 3.309797 2.836584 2.759268 28 H 6.359405 5.583532 4.388188 3.358760 3.304626 29 H 5.550878 4.924648 4.257158 2.877409 2.081156 30 H 3.965894 2.606109 2.143217 1.097353 2.064923 31 H 2.746112 2.096704 1.095872 2.174885 2.700228 32 H 3.447192 2.038567 1.095645 2.151370 3.375979 33 O 1.601233 2.542536 2.968972 3.425345 2.747983 34 H 2.166504 2.529675 2.742154 2.757244 1.839269 35 O 1.619861 2.586689 3.179267 4.465163 4.537486 36 H 2.142019 3.147105 3.937085 5.269178 5.393673 37 O 1.473394 2.556507 3.897223 4.676795 4.499048 6 7 8 9 10 6 C 0.000000 7 N 1.437672 0.000000 8 C 2.502163 1.380936 0.000000 9 N 2.992665 2.430781 1.356351 0.000000 10 C 4.287885 3.541724 2.221616 1.313249 0.000000 11 N 5.032646 3.958569 2.592008 2.362960 1.370219 12 C 4.896182 3.570782 2.438493 2.952581 2.511708 13 O 6.010704 4.630048 3.612729 4.159901 3.579391 14 C 3.603672 2.206182 1.391341 2.483044 2.746259 15 N 3.645051 2.254045 2.284987 3.606879 4.094711 16 C 2.559226 1.395835 2.212794 3.530661 4.392801 17 H 2.877054 2.167403 3.242620 4.512900 5.448982 18 H 6.032109 4.969656 3.604253 3.264349 2.072844 19 N 5.237802 4.740111 3.509274 2.323703 1.376893 20 H 5.041835 4.822157 3.771488 2.435924 2.000231 21 H 6.120393 5.536083 4.246905 3.170702 2.049486 22 C 1.530654 2.516787 3.662896 4.198289 5.452345 23 C 2.376203 3.693211 4.846608 5.199033 6.503775 24 O 2.950471 4.349164 5.231553 5.220698 6.477580 25 H 3.722504 5.154177 6.051056 5.994349 7.246553 26 H 3.340660 4.530074 5.758106 6.211296 7.505937 27 H 2.169980 2.679561 3.944331 4.761582 5.950637 28 H 2.197641 2.991299 3.857099 4.208307 5.375383 29 H 1.092980 2.037264 2.543616 2.491488 3.793000 30 H 3.038860 4.307793 5.313758 5.497527 6.766488 31 H 3.527587 4.174140 5.527709 6.369821 7.599307 32 H 4.337415 5.367641 6.664324 7.244532 8.533806 33 O 3.758478 3.684365 4.677442 5.617334 6.610080 34 H 2.885909 2.947329 3.944145 4.771817 5.830168 35 O 5.637106 5.814953 6.973370 7.950654 9.005145 36 H 6.555889 6.736929 7.857064 8.812829 9.842360 37 O 5.856674 6.092543 6.962510 7.636296 8.589254 11 12 13 14 15 11 N 0.000000 12 C 1.441540 0.000000 13 O 2.296521 1.216811 0.000000 14 C 2.351291 1.441397 2.424789 0.000000 15 N 3.705932 2.561568 3.142709 1.382105 0.000000 16 C 4.398542 3.546612 4.337325 2.128846 1.304466 17 H 5.476717 4.570657 5.261244 3.182175 2.120881 18 H 1.014086 2.064303 2.441312 3.259167 4.558526 19 N 2.343218 3.719377 4.633569 4.120127 5.470532 20 H 3.212921 4.498585 5.504493 4.650110 5.929213 21 H 2.561495 3.991110 4.717375 4.652175 6.026812 22 C 6.148832 5.913363 6.955837 4.589692 4.376617 23 C 7.345211 7.211288 8.292310 5.881434 5.665407 24 O 7.511617 7.641948 8.794209 6.446746 6.505177 25 H 8.321838 8.481923 9.643289 7.281565 7.319541 26 H 8.283184 8.047416 9.075089 6.680878 6.299188 27 H 6.436772 5.956761 6.879256 4.574303 4.045355 28 H 6.114321 5.999194 7.041207 4.804993 4.760489 29 H 4.781091 4.963507 6.152183 3.871232 4.266230 30 H 7.687948 7.670566 8.777600 6.407889 6.303771 31 H 8.077679 7.508866 8.373036 6.078826 5.325436 32 H 9.223517 8.859213 9.823093 7.451725 6.886361 33 O 6.838049 6.162769 6.890191 4.907631 4.191651 34 H 6.200848 5.682237 6.539585 4.401432 3.904178 35 O 9.222309 8.442078 9.072142 7.149045 6.199900 36 H 10.041538 9.255210 9.844070 8.003062 7.055000 37 O 8.931931 8.425594 9.132035 7.308266 6.748987 16 17 18 19 20 16 C 0.000000 17 H 1.081161 0.000000 18 H 5.356194 6.427998 0.000000 19 N 5.715037 6.751442 2.528679 0.000000 20 H 5.964669 6.940666 3.516460 1.012342 0.000000 21 H 6.411502 7.466381 2.390657 1.012105 1.694967 22 C 3.193931 3.145380 7.126770 6.359605 6.155249 23 C 4.410741 4.196680 8.327881 7.271370 6.889210 24 O 5.347009 5.347219 8.437368 6.994435 6.456728 25 H 6.130721 6.061690 9.244124 7.696421 7.083317 26 H 5.021337 4.608039 9.268832 8.306527 7.947942 27 H 2.839176 2.492069 7.416760 6.998242 6.918532 28 H 3.745054 3.855828 7.034649 6.168552 5.965910 29 H 3.383077 3.885118 5.730247 4.520150 4.175254 30 H 5.113121 4.962361 8.656554 7.427987 6.917522 31 H 4.087586 3.319510 9.087792 8.658503 8.474425 32 H 5.610738 4.980440 10.233915 9.414989 9.050785 33 O 3.352196 2.893786 7.781053 7.754293 7.727232 34 H 2.957923 2.727958 7.168085 6.920966 6.833163 35 O 5.311527 4.481869 10.169943 10.151411 10.077610 36 H 6.226588 5.412259 10.971349 10.972462 10.888539 37 O 5.983889 5.554285 9.817319 9.544908 9.361811 21 22 23 24 25 21 H 0.000000 22 C 7.305584 0.000000 23 C 8.208119 1.526391 0.000000 24 O 7.949212 2.367222 1.422250 0.000000 25 H 8.622945 3.221486 1.961171 0.970187 0.000000 26 H 9.253940 2.195279 1.099681 2.084968 2.351040 27 H 7.910127 1.094850 2.171588 3.303708 4.069309 28 H 7.155876 1.091928 2.181026 2.483749 3.430210 29 H 5.435329 2.181192 2.782918 2.806713 3.565502 30 H 8.236813 3.260550 2.188251 2.520622 2.383421 31 H 9.464137 3.207255 2.845000 4.202483 4.432314 32 H 10.248791 3.899202 2.806257 3.821455 3.650924 33 O 8.346963 4.439164 4.608289 5.739126 6.077948 34 H 7.555673 3.749298 3.943138 4.955986 5.337200 35 O 10.781678 5.781125 5.556623 6.829568 6.950944 36 H 11.567583 6.723103 6.413231 7.648229 7.693602 37 O 10.034582 6.532771 6.163422 7.101233 7.093980 26 27 28 29 30 26 H 0.000000 27 H 2.424569 0.000000 28 H 2.716977 1.780142 0.000000 29 H 3.850194 3.070038 2.455756 0.000000 30 H 2.836144 3.862343 4.069564 3.212171 0.000000 31 H 2.757961 2.806332 4.240779 4.456928 3.064955 32 H 2.494225 3.871465 4.812976 4.988500 2.489882 33 O 5.045248 4.157660 5.480502 4.603002 4.042301 34 H 4.549721 3.671824 4.768325 3.657305 3.347533 35 O 5.526156 5.274753 6.846691 6.558808 5.024909 36 H 6.344523 6.233868 7.792661 7.444127 5.714397 37 O 6.489269 6.420790 7.609598 6.470402 4.753793 31 32 33 34 35 31 H 0.000000 32 H 1.775967 0.000000 33 O 2.714789 3.997994 0.000000 34 H 2.681365 3.831890 0.985001 0.000000 35 O 2.799128 3.698175 2.456408 3.254477 0.000000 36 H 3.677392 4.315221 3.236329 4.064103 0.971358 37 O 4.164685 4.540336 2.669632 3.157426 2.604628 36 37 36 H 0.000000 37 O 2.595374 0.000000 Stoichiometry C10H14N5O7P Framework group C1[X(C10H14N5O7P)] Deg. of freedom 105 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 3.541237 -1.545776 -0.604883 2 8 0 3.783428 0.059097 -0.699819 3 6 0 3.321396 0.963081 0.309827 4 6 0 2.113331 1.743560 -0.200183 5 8 0 1.003133 0.848063 -0.429268 6 6 0 -0.175419 1.345611 0.246424 7 7 0 -1.034965 0.246986 0.594423 8 6 0 -2.311891 0.050709 0.106651 9 7 0 -2.937718 0.850017 -0.792869 10 6 0 -4.154681 0.442146 -1.070838 11 7 0 -4.721562 -0.674485 -0.514706 12 6 0 -4.109091 -1.563170 0.440885 13 8 0 -4.743103 -2.512650 0.861772 14 6 0 -2.774047 -1.103645 0.730917 15 7 0 -1.814136 -1.625996 1.577047 16 6 0 -0.801603 -0.809790 1.475969 17 1 0 0.149946 -0.931417 1.974637 18 1 0 -5.688464 -0.905897 -0.714503 19 7 0 -4.940733 1.186387 -1.921755 20 1 0 -4.415765 1.889712 -2.426312 21 1 0 -5.606977 0.685953 -2.496247 22 6 0 0.383326 2.155657 1.418828 23 6 0 1.604074 2.823149 0.791056 24 8 0 1.135329 3.985892 0.119416 25 1 0 1.878723 4.391422 -0.354055 26 1 0 2.369681 3.082911 1.536487 27 1 0 0.681072 1.489431 2.235030 28 1 0 -0.327492 2.890826 1.801675 29 1 0 -0.744487 1.978075 -0.439693 30 1 0 2.377613 2.204673 -1.160242 31 1 0 3.084511 0.435664 1.240768 32 1 0 4.142548 1.660397 0.509572 33 8 0 2.029245 -1.679135 -0.094940 34 1 0 1.473148 -0.930042 -0.410921 35 8 0 4.315130 -2.026904 0.734354 36 1 0 5.093429 -2.548638 0.478267 37 8 0 3.975012 -2.220692 -1.840690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3721858 0.1355006 0.1133597 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24100 -19.19681 -19.18715 -19.18613 -19.18077 Alpha occ. eigenvalues -- -19.17614 -19.11607 -19.10567 -14.40782 -14.39696 Alpha occ. eigenvalues -- -14.38232 -14.34111 -14.32843 -10.32799 -10.30769 Alpha occ. eigenvalues -- -10.29813 -10.27920 -10.27421 -10.27397 -10.26689 Alpha occ. eigenvalues -- -10.25389 -10.22269 -10.20987 -6.68610 -4.85062 Alpha occ. eigenvalues -- -4.84979 -4.84764 -1.10120 -1.08625 -1.05448 Alpha occ. eigenvalues -- -1.05037 -1.04067 -1.02806 -1.02769 -1.00954 Alpha occ. eigenvalues -- -0.95740 -0.92116 -0.91500 -0.89851 -0.81736 Alpha occ. eigenvalues -- -0.79733 -0.76439 -0.71726 -0.67754 -0.66375 Alpha occ. eigenvalues -- -0.65979 -0.63417 -0.62579 -0.60552 -0.58407 Alpha occ. eigenvalues -- -0.57289 -0.55863 -0.55029 -0.54648 -0.53088 Alpha occ. eigenvalues -- -0.52344 -0.51921 -0.50347 -0.49660 -0.48547 Alpha occ. eigenvalues -- -0.47340 -0.46882 -0.46024 -0.44543 -0.44443 Alpha occ. eigenvalues -- -0.43534 -0.42775 -0.42242 -0.41654 -0.41218 Alpha occ. eigenvalues -- -0.40465 -0.39165 -0.38882 -0.38441 -0.37022 Alpha occ. eigenvalues -- -0.36468 -0.35309 -0.34201 -0.33531 -0.32259 Alpha occ. eigenvalues -- -0.31706 -0.30721 -0.29651 -0.29103 -0.29097 Alpha occ. eigenvalues -- -0.28471 -0.27991 -0.27268 -0.25874 -0.21434 Alpha virt. eigenvalues -- -0.01577 -0.00446 0.02873 0.03964 0.04245 Alpha virt. eigenvalues -- 0.04877 0.06814 0.07721 0.08231 0.09113 Alpha virt. eigenvalues -- 0.09445 0.10394 0.11397 0.11638 0.11934 Alpha virt. eigenvalues -- 0.13377 0.14466 0.14935 0.15444 0.15925 Alpha virt. eigenvalues -- 0.16029 0.16785 0.17421 0.18471 0.19523 Alpha virt. eigenvalues -- 0.20599 0.21417 0.21479 0.21776 0.22423 Alpha virt. eigenvalues -- 0.24456 0.24614 0.24951 0.26669 0.27970 Alpha virt. eigenvalues -- 0.29080 0.31336 0.32625 0.33206 0.34414 Alpha virt. eigenvalues -- 0.35436 0.36651 0.37507 0.40026 0.41699 Alpha virt. eigenvalues -- 0.43762 0.46631 0.48216 0.49313 0.50538 Alpha virt. eigenvalues -- 0.51151 0.51772 0.53066 0.53909 0.53986 Alpha virt. eigenvalues -- 0.54632 0.56744 0.57567 0.58048 0.58623 Alpha virt. eigenvalues -- 0.59015 0.60249 0.60798 0.61528 0.62530 Alpha virt. eigenvalues -- 0.62705 0.63588 0.63892 0.65415 0.66708 Alpha virt. eigenvalues -- 0.68909 0.69225 0.69497 0.70698 0.71521 Alpha virt. eigenvalues -- 0.73828 0.74657 0.75366 0.75778 0.76923 Alpha virt. eigenvalues -- 0.77232 0.77755 0.78779 0.79437 0.80698 Alpha virt. eigenvalues -- 0.81036 0.82720 0.83399 0.84120 0.84211 Alpha virt. eigenvalues -- 0.84796 0.85644 0.86016 0.86372 0.87239 Alpha virt. eigenvalues -- 0.88058 0.88389 0.90067 0.90688 0.91224 Alpha virt. eigenvalues -- 0.92098 0.93381 0.93788 0.94363 0.95031 Alpha virt. eigenvalues -- 0.95542 0.96513 0.96918 0.97721 0.99549 Alpha virt. eigenvalues -- 0.99904 1.01161 1.02101 1.02978 1.04052 Alpha virt. eigenvalues -- 1.04743 1.05113 1.06410 1.07567 1.09141 Alpha virt. eigenvalues -- 1.09815 1.10411 1.12125 1.14073 1.14757 Alpha virt. eigenvalues -- 1.15687 1.17825 1.19609 1.20317 1.20990 Alpha virt. eigenvalues -- 1.22516 1.23187 1.26576 1.28588 1.30480 Alpha virt. eigenvalues -- 1.31779 1.32523 1.32975 1.33564 1.34439 Alpha virt. eigenvalues -- 1.35371 1.37271 1.38493 1.40087 1.40835 Alpha virt. eigenvalues -- 1.41837 1.44168 1.45034 1.45218 1.47807 Alpha virt. eigenvalues -- 1.49448 1.50713 1.51621 1.52245 1.53139 Alpha virt. eigenvalues -- 1.55576 1.57333 1.59239 1.60281 1.62997 Alpha virt. eigenvalues -- 1.63883 1.66809 1.68703 1.69471 1.70643 Alpha virt. eigenvalues -- 1.71269 1.72007 1.72537 1.74224 1.74489 Alpha virt. eigenvalues -- 1.76100 1.76912 1.77574 1.78383 1.78801 Alpha virt. eigenvalues -- 1.80179 1.81992 1.82280 1.82830 1.83599 Alpha virt. eigenvalues -- 1.83936 1.85117 1.85549 1.86659 1.87429 Alpha virt. eigenvalues -- 1.91077 1.92116 1.93200 1.93578 1.94604 Alpha virt. eigenvalues -- 1.95950 1.96900 1.97630 1.99004 1.99831 Alpha virt. eigenvalues -- 2.00549 2.01842 2.04515 2.05443 2.08111 Alpha virt. eigenvalues -- 2.09075 2.10987 2.11435 2.12935 2.14009 Alpha virt. eigenvalues -- 2.15450 2.16284 2.16458 2.18099 2.19685 Alpha virt. eigenvalues -- 2.20451 2.21112 2.22843 2.22973 2.25130 Alpha virt. eigenvalues -- 2.25834 2.26383 2.29611 2.31554 2.34626 Alpha virt. eigenvalues -- 2.36382 2.37915 2.38547 2.39064 2.40239 Alpha virt. eigenvalues -- 2.42194 2.45388 2.46255 2.46895 2.47554 Alpha virt. eigenvalues -- 2.50180 2.50767 2.51688 2.53336 2.54534 Alpha virt. eigenvalues -- 2.54814 2.56769 2.57281 2.59704 2.63519 Alpha virt. eigenvalues -- 2.66590 2.68401 2.70076 2.70720 2.71441 Alpha virt. eigenvalues -- 2.72503 2.73214 2.74419 2.75827 2.78349 Alpha virt. eigenvalues -- 2.79964 2.82127 2.83342 2.89989 2.91427 Alpha virt. eigenvalues -- 2.92522 2.97620 2.99127 2.99723 3.01826 Alpha virt. eigenvalues -- 3.05318 3.19414 3.30507 3.44233 3.50512 Alpha virt. eigenvalues -- 3.67960 3.76239 3.78978 3.81139 3.92472 Alpha virt. eigenvalues -- 3.94832 4.01357 4.05158 4.06164 4.12039 Alpha virt. eigenvalues -- 4.15655 4.23980 4.28768 4.29657 4.33564 Alpha virt. eigenvalues -- 4.35105 4.42426 4.46362 4.60340 4.63447 Alpha virt. eigenvalues -- 4.65053 4.84465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.386253 0.247731 0.000207 -0.004198 0.000005 -0.000242 2 O 0.247731 8.265327 0.204847 -0.036269 0.001232 -0.000029 3 C 0.000207 0.204847 4.977876 0.293544 -0.042193 0.005661 4 C -0.004198 -0.036269 0.293544 5.011332 0.209191 -0.056881 5 O 0.000005 0.001232 -0.042193 0.209191 8.343979 0.206098 6 C -0.000242 -0.000029 0.005661 -0.056881 0.206098 4.716423 7 N -0.000064 0.000000 0.000026 0.003968 -0.055336 0.268033 8 C 0.000005 -0.000000 0.000005 -0.000154 0.002189 -0.033156 9 N 0.000000 -0.000000 0.000000 -0.000004 0.000032 -0.003983 10 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 0.000224 11 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000007 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000050 13 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 0.000000 -0.000000 0.000010 -0.000167 0.010858 15 N 0.000003 -0.000000 0.000000 0.000000 0.000087 0.003644 16 C 0.000128 -0.000004 -0.000114 0.000136 0.003996 -0.023970 17 H 0.000332 -0.000006 0.000057 -0.000122 0.000849 0.001829 18 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 N 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000007 21 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C -0.000002 -0.000081 -0.005945 -0.053358 -0.058973 0.332556 23 C 0.000258 0.002512 -0.014995 0.288724 -0.030691 -0.052122 24 O -0.000008 -0.000011 0.002613 -0.032245 0.000009 0.006685 25 H -0.000002 -0.000007 -0.000347 -0.004011 -0.000117 -0.000186 26 H 0.000020 0.000045 0.002406 -0.062107 0.002860 0.006853 27 H -0.000057 -0.000005 0.000292 0.002844 -0.001111 -0.030456 28 H -0.000000 0.000001 -0.000139 0.005211 0.003218 -0.020134 29 H -0.000022 -0.000000 -0.000225 0.001362 -0.037255 0.381039 30 H -0.000608 0.001512 -0.051745 0.368528 -0.038940 0.001662 31 H -0.005509 -0.031408 0.346017 -0.034388 -0.000614 0.000490 32 H -0.000459 -0.035972 0.359368 -0.041275 0.003424 -0.000073 33 O 0.315662 -0.037949 0.008716 -0.002261 -0.017790 0.001002 34 H -0.013929 0.005438 -0.004339 -0.003174 0.055394 -0.003368 35 O 0.312422 -0.030281 -0.002175 0.000183 -0.000009 -0.000000 36 H -0.008612 0.000135 0.000083 -0.000012 0.000001 0.000000 37 O 0.606228 -0.031317 0.000855 -0.000064 -0.000007 -0.000000 7 8 9 10 11 12 1 P -0.000064 0.000005 0.000000 0.000000 -0.000000 -0.000000 2 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 C 0.000026 0.000005 0.000000 -0.000000 0.000000 -0.000000 4 C 0.003968 -0.000154 -0.000004 -0.000000 0.000000 -0.000000 5 O -0.055336 0.002189 0.000032 -0.000003 -0.000000 0.000000 6 C 0.268033 -0.033156 -0.003983 0.000224 0.000007 0.000050 7 N 7.046079 0.288498 -0.069341 0.000678 0.000492 0.004041 8 C 0.288498 4.742384 0.356011 -0.060311 -0.012008 -0.046073 9 N -0.069341 0.356011 6.948276 0.551913 -0.068175 -0.018971 10 C 0.000678 -0.060311 0.551913 4.240157 0.294964 -0.021688 11 N 0.000492 -0.012008 -0.068175 0.294964 7.300221 0.194013 12 C 0.004041 -0.046073 -0.018971 -0.021688 0.194013 4.426724 13 O -0.000039 0.003782 0.000040 0.002721 -0.097816 0.629810 14 C -0.067598 0.393725 -0.057106 -0.015775 -0.098664 0.304535 15 N -0.063402 -0.075302 0.007153 0.000665 0.002975 -0.059217 16 C 0.320980 -0.087484 0.003486 0.000191 -0.000204 0.006297 17 H -0.058335 0.004245 -0.000051 0.000003 0.000003 -0.000171 18 H 0.000019 -0.000104 0.003876 -0.018942 0.269517 -0.004502 19 N -0.000119 -0.000136 -0.086706 0.339222 -0.088421 0.000226 20 H -0.000022 0.000438 0.005151 -0.014231 0.005334 0.000019 21 H 0.000001 -0.000054 0.003832 -0.018599 -0.002369 0.000011 22 C -0.038748 0.003769 0.000240 -0.000007 0.000000 0.000001 23 C 0.003683 -0.000045 0.000014 -0.000000 0.000000 -0.000000 24 O 0.000140 0.000000 -0.000002 -0.000000 0.000000 -0.000000 25 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H -0.000028 0.000001 0.000000 -0.000000 0.000000 0.000000 27 H -0.006114 -0.000060 -0.000008 0.000000 -0.000000 -0.000000 28 H 0.000358 0.000122 0.000007 -0.000001 0.000000 -0.000000 29 H -0.048653 -0.004602 0.015720 0.000141 0.000040 0.000006 30 H -0.000238 -0.000004 0.000000 0.000000 0.000000 0.000000 31 H -0.000160 -0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 33 O -0.000618 0.000004 0.000000 0.000000 -0.000000 -0.000000 34 H 0.001755 0.000091 -0.000007 0.000000 0.000000 -0.000001 35 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 37 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 P 0.000000 0.000000 0.000003 0.000128 0.000332 -0.000000 2 O -0.000000 0.000000 -0.000000 -0.000004 -0.000006 0.000000 3 C 0.000000 -0.000000 0.000000 -0.000114 0.000057 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-0.017790 0.055394 -0.000009 0.000001 6 C 0.000490 -0.000073 0.001002 -0.003368 -0.000000 0.000000 7 N -0.000160 -0.000001 -0.000618 0.001755 0.000000 -0.000000 8 C -0.000000 -0.000000 0.000004 0.000091 0.000000 -0.000000 9 N 0.000000 -0.000000 0.000000 -0.000007 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 13 O -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 14 C -0.000000 0.000000 -0.000001 -0.000119 0.000000 0.000000 15 N 0.000002 0.000000 -0.000058 -0.000067 -0.000000 0.000000 16 C 0.000054 0.000002 0.000157 0.001890 -0.000001 -0.000000 17 H 0.000523 0.000001 0.004507 -0.000979 -0.000012 0.000000 18 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C 0.000890 0.000359 -0.000156 0.000966 -0.000000 0.000000 23 C -0.003256 -0.000654 -0.000033 0.000510 0.000001 0.000000 24 O -0.000025 -0.000062 0.000000 -0.000007 -0.000000 -0.000000 25 H 0.000016 0.000073 -0.000000 0.000000 -0.000000 0.000000 26 H 0.000624 0.003773 0.000000 -0.000033 0.000000 -0.000000 27 H 0.001301 0.000041 -0.000012 0.000001 -0.000000 0.000000 28 H 0.000007 0.000004 0.000000 -0.000007 0.000000 -0.000000 29 H 0.000027 0.000016 -0.000019 0.000270 0.000000 0.000000 30 H 0.005927 -0.000442 -0.000047 0.000365 0.000001 0.000000 31 H 0.576027 -0.034413 0.004637 -0.000388 0.003488 -0.000093 32 H -0.034413 0.585384 0.000157 0.000110 -0.000162 0.000047 33 O 0.004637 0.000157 8.258838 0.207408 -0.039161 0.001569 34 H -0.000388 0.000110 0.207408 0.286552 0.001088 -0.000023 35 O 0.003488 -0.000162 -0.039161 0.001088 8.193656 0.247603 36 H -0.000093 0.000047 0.001569 -0.000023 0.247603 0.315592 37 O -0.000048 -0.000023 -0.024912 -0.001585 -0.033576 0.002055 37 1 P 0.606228 2 O -0.031317 3 C 0.000855 4 C -0.000064 5 O -0.000007 6 C -0.000000 7 N -0.000000 8 C 0.000000 9 N 0.000000 10 C -0.000000 11 N -0.000000 12 C -0.000000 13 O -0.000000 14 C -0.000000 15 N -0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 N 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 C -0.000000 24 O -0.000000 25 H -0.000000 26 H -0.000000 27 H -0.000000 28 H 0.000000 29 H 0.000000 30 H -0.000007 31 H -0.000048 32 H -0.000023 33 O -0.024912 34 H -0.001585 35 O -0.033576 36 H 0.002055 37 O 8.008132 Mulliken charges: 1 1 P 1.164459 2 O -0.525439 3 C -0.080356 4 C 0.145488 5 O -0.549356 6 C 0.281492 7 N -0.529933 8 C 0.524223 9 N -0.591399 10 C 0.718676 11 N -0.699908 12 C 0.584889 13 O -0.497536 14 C 0.121587 15 N -0.474183 16 C 0.202348 17 H 0.177678 18 H 0.341084 19 N -0.771658 20 H 0.353525 21 H 0.336640 22 C -0.312494 23 C 0.070036 24 O -0.624537 25 H 0.399491 26 H 0.142750 27 H 0.164171 28 H 0.190985 29 H 0.198569 30 H 0.158257 31 H 0.170271 32 H 0.160775 33 O -0.679640 34 H 0.466185 35 O -0.653065 36 H 0.441654 37 O -0.525731 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.164459 2 O -0.525439 3 C 0.250690 4 C 0.303745 5 O -0.549356 6 C 0.480062 7 N -0.529933 8 C 0.524223 9 N -0.591399 10 C 0.718676 11 N -0.358824 12 C 0.584889 13 O -0.497536 14 C 0.121587 15 N -0.474183 16 C 0.380026 19 N -0.081492 22 C 0.042662 23 C 0.212786 24 O -0.225047 33 O -0.213454 35 O -0.211410 37 O -0.525731 Electronic spatial extent (au): = 9238.4629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0755 Y= 8.9721 Z= -1.0231 Tot= 9.0305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.2644 YY= -146.9014 ZZ= -137.3955 XY= -1.0736 XZ= 37.7904 YZ= -0.2399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.9227 YY= -12.7143 ZZ= -3.2084 XY= -1.0736 XZ= 37.7904 YZ= -0.2399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.4835 YYY= 57.2563 ZZZ= -23.0395 XYY= 102.1002 XXY= 81.1877 XXZ= -72.3006 XZZ= -49.3549 YZZ= 40.8023 YYZ= -20.2563 XYZ= -44.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6946.8926 YYYY= -2543.4126 ZZZZ= -869.7074 XXXY= -337.8824 XXXZ= 899.7556 YYYX= -52.3949 YYYZ= -62.6034 ZZZX= 200.2568 ZZZY= -43.0189 XXYY= -1811.2253 XXZZ= -1423.6411 YYZZ= -600.1751 XXYZ= -49.9621 YYXZ= 132.2299 ZZXY= -10.7664 N-N= 2.237929921315D+03 E-N=-8.068655668986D+03 KE= 1.519354569193D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C10H14N5O7P1\JZHOU\08-May-20 20\0\\#N B3LYP/6-31G(d) OPT Geom=Connectivity\\C10H14O7N5P\\0,1\P,-0.5 193562465,-0.6119706985,0.7279544107\O,-0.0908352732,0.5217117883,1.81 16615572\C,1.216792226,0.5681424697,2.3930395707\C,1.1619867755,0.0930 95747,3.8421792588\O,0.7843152933,-1.3002856989,3.8949626602\C,1.73341 91298,-2.0351164926,4.7026283856\N,1.7919460454,-3.4014788576,4.259312 4111\C,1.4332370387,-4.499322043,5.0163147673\N,0.9479972872,-4.452681 2651,6.2820380473\C,0.7048242084,-5.645580376,6.774463134\N,0.91378361 16,-6.8065018705,6.0772561423\C,1.4224361668,-6.9213160465,4.733333782 8\O,1.571038731,-8.0262346199,4.2457883101\C,1.6794432995,-5.604176205 4,4.2072967402\N,2.1669637511,-5.2148038521,2.9740375211\C,2.222526521 5,-3.9129013603,3.0339950408\H,2.5242954991,-3.2633966126,2.2240642967 \H,0.771808057,-7.7028434457,6.5297876976\N,0.266447944,-5.7654128751, 8.0741936838\H,-0.0302117367,-4.8826346757,8.4710955327\H,-0.354568754 9,-6.5359684013,8.286180776\C,3.0306242974,-1.233108107,4.5724631012\C ,2.5184197477,0.2047020872,4.5871927865\O,2.3494520182,0.5655860577,5. 9524791028\H,1.9522979914,1.4498477893,5.9926493648\H,3.2038383346,0.8 992204244,4.0800994752\H,3.525454598,-1.4599591484,3.6225276857\H,3.72 85694911,-1.4222227927,5.3906413389\H,1.3827487854,-2.0606117614,5.737 5129457\H,0.3916353722,0.6709056652,4.3683714697\H,1.933908999,-0.0228 782226,1.8122013376\H,1.536291208,1.6159001049,2.3693063863\O,0.102494 855,-1.9647711466,1.3171748648\H,0.1346846168,-1.9498093664,2.30153620 03\O,0.4651395526,-0.3992905258,-0.5407007261\H,-0.0504964142,-0.04496 62535,-1.2837413824\O,-1.9558246438,-0.5259191047,0.4116566526\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-1531.2606051\RMSD=9.613e-09\RMSF=3.77 6e-06\Dipole=0.8261315,2.1059336,2.7396174\Quadrupole=-9.6835342,-0.75 98226,10.4433568,18.4326866,-14.3638464,-16.1205205\PG=C01 [X(C10H14N5 O7P1)]\\@ The archive entry for this job was punched. I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 6 hours 55 minutes 21.3 seconds. Elapsed time: 0 days 6 hours 55 minutes 31.1 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri May 8 19:45:44 2020.