Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-27012.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 27013. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 22-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- UMP_3405 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -2.1825 -0.9984 3.7915 O -1.9454 -0.6375 2.3978 O -2.375 0.1786 4.6004 O -1.0651 -1.744 4.3161 O -0.8117 -0.3815 -3.3291 O -2.2481 -2.1207 -1.7837 O -0.3112 0.1813 0.1337 O -3.3677 -1.8096 3.9122 O 2.5424 -0.6246 -0.7332 O 4.7817 3.031 -1.1346 N 1.2993 1.2337 -1.1855 N 3.6052 1.2002 -0.9999 C -1.6925 -1.4576 1.3661 C 0.0249 0.5912 -1.2006 C -1.4457 -0.6887 0.0465 C -0.2117 -0.6774 -2.069 C -1.0836 -1.5799 -1.1632 C 2.451 0.571 -0.9778 C 3.6805 2.4989 -1.1446 C 1.3751 2.5695 -1.3199 C 2.5464 3.2391 -1.2974 H -1.1165 -2.1384 5.0998 H -1.7153 0.747 4.7282 H -0.125 0.109 -3.8281 H -1.9111 -2.7238 -2.4791 H 4.3961 0.7091 -0.9011 H -2.5402 -2.1317 1.2051 H -0.8068 -2.0655 1.5772 H -0.7684 1.2924 -1.5008 H -2.3428 -0.0951 -0.1722 H 0.7099 -1.2076 -2.316 H -0.4811 -2.4302 -0.8276 H 0.5587 3.1296 -1.4288 H 2.5763 4.2304 -1.3824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 estimate D2E/DX2 ! ! R2 R(1,3) 1.4411 estimate D2E/DX2 ! ! R3 R(1,4) 1.4421 estimate D2E/DX2 ! ! R4 R(1,8) 1.4413 estimate D2E/DX2 ! ! R5 R(2,13) 1.342 estimate D2E/DX2 ! ! R6 R(3,23) 0.8801 estimate D2E/DX2 ! ! R7 R(4,22) 0.8789 estimate D2E/DX2 ! ! R8 R(5,16) 1.4267 estimate D2E/DX2 ! ! R9 R(5,24) 0.9804 estimate D2E/DX2 ! ! R10 R(6,17) 1.426 estimate D2E/DX2 ! ! R11 R(6,25) 0.9802 estimate D2E/DX2 ! ! R12 R(7,14) 1.4357 estimate D2E/DX2 ! ! R13 R(7,15) 1.4323 estimate D2E/DX2 ! ! R14 R(9,18) 1.2238 estimate D2E/DX2 ! ! R15 R(10,19) 1.2231 estimate D2E/DX2 ! ! R16 R(11,14) 1.4273 estimate D2E/DX2 ! ! R17 R(11,18) 1.3449 estimate D2E/DX2 ! ! R18 R(11,20) 1.3447 estimate D2E/DX2 ! ! R19 R(12,18) 1.3147 estimate D2E/DX2 ! ! R20 R(12,19) 1.3089 estimate D2E/DX2 ! ! R21 R(12,26) 0.9362 estimate D2E/DX2 ! ! R22 R(13,15) 1.5471 estimate D2E/DX2 ! ! R23 R(13,27) 1.095 estimate D2E/DX2 ! ! R24 R(13,28) 1.0948 estimate D2E/DX2 ! ! R25 R(14,16) 1.5555 estimate D2E/DX2 ! ! R26 R(14,29) 1.1005 estimate D2E/DX2 ! ! R27 R(15,17) 1.5456 estimate D2E/DX2 ! ! R28 R(15,30) 1.0977 estimate D2E/DX2 ! ! R29 R(16,17) 1.5476 estimate D2E/DX2 ! ! R30 R(16,31) 1.0915 estimate D2E/DX2 ! ! R31 R(17,32) 1.0948 estimate D2E/DX2 ! ! R32 R(19,21) 1.3629 estimate D2E/DX2 ! ! R33 R(20,21) 1.3494 estimate D2E/DX2 ! ! R34 R(20,33) 0.996 estimate D2E/DX2 ! ! R35 R(21,34) 0.9954 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8458 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4535 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.661 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7589 estimate D2E/DX2 ! ! A5 A(3,1,8) 107.6281 estimate D2E/DX2 ! ! A6 A(4,1,8) 108.4033 estimate D2E/DX2 ! ! A7 A(1,2,13) 127.8656 estimate D2E/DX2 ! ! A8 A(1,3,23) 120.5875 estimate D2E/DX2 ! ! A9 A(1,4,22) 120.7365 estimate D2E/DX2 ! ! A10 A(16,5,24) 104.9958 estimate D2E/DX2 ! ! A11 A(17,6,25) 105.1454 estimate D2E/DX2 ! ! A12 A(14,7,15) 107.5929 estimate D2E/DX2 ! ! A13 A(14,11,18) 122.9867 estimate D2E/DX2 ! ! A14 A(14,11,20) 119.7659 estimate D2E/DX2 ! ! A15 A(18,11,20) 117.172 estimate D2E/DX2 ! ! A16 A(18,12,19) 121.8166 estimate D2E/DX2 ! ! A17 A(18,12,26) 119.2633 estimate D2E/DX2 ! ! A18 A(19,12,26) 118.9173 estimate D2E/DX2 ! ! A19 A(2,13,15) 112.4629 estimate D2E/DX2 ! ! A20 A(2,13,27) 110.0822 estimate D2E/DX2 ! ! A21 A(2,13,28) 110.0932 estimate D2E/DX2 ! ! A22 A(15,13,27) 107.7016 estimate D2E/DX2 ! ! A23 A(15,13,28) 108.1423 estimate D2E/DX2 ! ! A24 A(27,13,28) 108.2301 estimate D2E/DX2 ! ! A25 A(7,14,11) 109.1297 estimate D2E/DX2 ! ! A26 A(7,14,16) 104.5008 estimate D2E/DX2 ! ! A27 A(7,14,29) 105.4662 estimate D2E/DX2 ! ! A28 A(11,14,16) 120.5881 estimate D2E/DX2 ! ! A29 A(11,14,29) 111.0817 estimate D2E/DX2 ! ! A30 A(16,14,29) 104.9344 estimate D2E/DX2 ! ! A31 A(7,15,13) 112.1049 estimate D2E/DX2 ! ! A32 A(7,15,17) 102.2584 estimate D2E/DX2 ! ! A33 A(7,15,30) 109.3282 estimate D2E/DX2 ! ! A34 A(13,15,17) 114.7339 estimate D2E/DX2 ! ! A35 A(13,15,30) 107.9582 estimate D2E/DX2 ! ! A36 A(17,15,30) 110.3249 estimate D2E/DX2 ! ! A37 A(5,16,14) 112.8253 estimate D2E/DX2 ! ! A38 A(5,16,17) 113.6381 estimate D2E/DX2 ! ! A39 A(5,16,31) 104.8305 estimate D2E/DX2 ! ! A40 A(14,16,17) 103.5645 estimate D2E/DX2 ! ! A41 A(14,16,31) 113.2074 estimate D2E/DX2 ! ! A42 A(17,16,31) 108.9563 estimate D2E/DX2 ! ! A43 A(6,17,15) 111.588 estimate D2E/DX2 ! ! A44 A(6,17,16) 115.2479 estimate D2E/DX2 ! ! A45 A(6,17,32) 106.7524 estimate D2E/DX2 ! ! A46 A(15,17,16) 104.7043 estimate D2E/DX2 ! ! A47 A(15,17,32) 109.6847 estimate D2E/DX2 ! ! A48 A(16,17,32) 108.8006 estimate D2E/DX2 ! ! A49 A(9,18,11) 125.186 estimate D2E/DX2 ! ! A50 A(9,18,12) 113.9127 estimate D2E/DX2 ! ! A51 A(11,18,12) 120.8885 estimate D2E/DX2 ! ! A52 A(10,19,12) 118.8526 estimate D2E/DX2 ! ! A53 A(10,19,21) 120.9212 estimate D2E/DX2 ! ! A54 A(12,19,21) 120.2255 estimate D2E/DX2 ! ! A55 A(11,20,21) 122.6984 estimate D2E/DX2 ! ! A56 A(11,20,33) 121.5566 estimate D2E/DX2 ! ! A57 A(21,20,33) 115.7383 estimate D2E/DX2 ! ! A58 A(19,21,20) 117.0444 estimate D2E/DX2 ! ! A59 A(19,21,34) 121.6995 estimate D2E/DX2 ! ! A60 A(20,21,34) 121.2547 estimate D2E/DX2 ! ! D1 D(3,1,2,13) 178.1733 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 57.5574 estimate D2E/DX2 ! ! D3 D(8,1,2,13) -62.4919 estimate D2E/DX2 ! ! D4 D(2,1,3,23) -66.2568 estimate D2E/DX2 ! ! D5 D(4,1,3,23) 55.3591 estimate D2E/DX2 ! ! D6 D(8,1,3,23) 172.6019 estimate D2E/DX2 ! ! D7 D(2,1,4,22) -170.244 estimate D2E/DX2 ! ! D8 D(3,1,4,22) 67.901 estimate D2E/DX2 ! ! D9 D(8,1,4,22) -48.8469 estimate D2E/DX2 ! ! D10 D(1,2,13,15) -177.9288 estimate D2E/DX2 ! ! D11 D(1,2,13,27) 61.9732 estimate D2E/DX2 ! ! D12 D(1,2,13,28) -57.2631 estimate D2E/DX2 ! ! D13 D(24,5,16,14) 68.188 estimate D2E/DX2 ! ! D14 D(24,5,16,17) -174.2967 estimate D2E/DX2 ! ! D15 D(24,5,16,31) -55.4343 estimate D2E/DX2 ! ! D16 D(25,6,17,15) -175.2274 estimate D2E/DX2 ! ! D17 D(25,6,17,16) 65.5364 estimate D2E/DX2 ! ! D18 D(25,6,17,32) -55.3982 estimate D2E/DX2 ! ! D19 D(15,7,14,11) -168.4138 estimate D2E/DX2 ! ! D20 D(15,7,14,16) -38.1704 estimate D2E/DX2 ! ! D21 D(15,7,14,29) 72.1798 estimate D2E/DX2 ! ! D22 D(14,7,15,13) 166.3443 estimate D2E/DX2 ! ! D23 D(14,7,15,17) 42.951 estimate D2E/DX2 ! ! D24 D(14,7,15,30) -73.9781 estimate D2E/DX2 ! ! D25 D(18,11,14,7) 70.6823 estimate D2E/DX2 ! ! D26 D(18,11,14,16) -50.1753 estimate D2E/DX2 ! ! D27 D(18,11,14,29) -173.4547 estimate D2E/DX2 ! ! D28 D(20,11,14,7) -106.0687 estimate D2E/DX2 ! ! D29 D(20,11,14,16) 133.0737 estimate D2E/DX2 ! ! D30 D(20,11,14,29) 9.7942 estimate D2E/DX2 ! ! D31 D(14,11,18,9) -2.8042 estimate D2E/DX2 ! ! D32 D(14,11,18,12) 178.5809 estimate D2E/DX2 ! ! D33 D(20,11,18,9) 174.0257 estimate D2E/DX2 ! ! D34 D(20,11,18,12) -4.5891 estimate D2E/DX2 ! ! D35 D(14,11,20,21) 179.1552 estimate D2E/DX2 ! ! D36 D(14,11,20,33) 0.1401 estimate D2E/DX2 ! ! D37 D(18,11,20,21) 2.2183 estimate D2E/DX2 ! ! D38 D(18,11,20,33) -176.7968 estimate D2E/DX2 ! ! D39 D(19,12,18,9) -174.6804 estimate D2E/DX2 ! ! D40 D(19,12,18,11) 4.0813 estimate D2E/DX2 ! ! D41 D(26,12,18,9) 4.7004 estimate D2E/DX2 ! ! D42 D(26,12,18,11) -176.5379 estimate D2E/DX2 ! ! D43 D(18,12,19,10) 178.762 estimate D2E/DX2 ! ! D44 D(18,12,19,21) -0.9552 estimate D2E/DX2 ! ! D45 D(26,12,19,10) -0.6209 estimate D2E/DX2 ! ! D46 D(26,12,19,21) 179.6619 estimate D2E/DX2 ! ! D47 D(2,13,15,7) 61.1979 estimate D2E/DX2 ! ! D48 D(2,13,15,17) 177.2645 estimate D2E/DX2 ! ! D49 D(2,13,15,30) -59.2778 estimate D2E/DX2 ! ! D50 D(27,13,15,7) -177.3363 estimate D2E/DX2 ! ! D51 D(27,13,15,17) -61.2697 estimate D2E/DX2 ! ! D52 D(27,13,15,30) 62.1879 estimate D2E/DX2 ! ! D53 D(28,13,15,7) -60.5834 estimate D2E/DX2 ! ! D54 D(28,13,15,17) 55.4832 estimate D2E/DX2 ! ! D55 D(28,13,15,30) 178.9408 estimate D2E/DX2 ! ! D56 D(7,14,16,5) 140.0904 estimate D2E/DX2 ! ! D57 D(7,14,16,17) 16.7883 estimate D2E/DX2 ! ! D58 D(7,14,16,31) -101.0536 estimate D2E/DX2 ! ! D59 D(11,14,16,5) -96.8105 estimate D2E/DX2 ! ! D60 D(11,14,16,17) 139.8874 estimate D2E/DX2 ! ! D61 D(11,14,16,31) 22.0455 estimate D2E/DX2 ! ! D62 D(29,14,16,5) 29.3547 estimate D2E/DX2 ! ! D63 D(29,14,16,17) -93.9474 estimate D2E/DX2 ! ! D64 D(29,14,16,31) 148.2107 estimate D2E/DX2 ! ! D65 D(7,15,17,6) -155.3003 estimate D2E/DX2 ! ! D66 D(7,15,17,16) -29.9845 estimate D2E/DX2 ! ! D67 D(7,15,17,32) 86.615 estimate D2E/DX2 ! ! D68 D(13,15,17,6) 83.0941 estimate D2E/DX2 ! ! D69 D(13,15,17,16) -151.5902 estimate D2E/DX2 ! ! D70 D(13,15,17,32) -34.9907 estimate D2E/DX2 ! ! D71 D(30,15,17,6) -39.0898 estimate D2E/DX2 ! ! D72 D(30,15,17,16) 86.226 estimate D2E/DX2 ! ! D73 D(30,15,17,32) -157.1745 estimate D2E/DX2 ! ! D74 D(5,16,17,6) 8.1969 estimate D2E/DX2 ! ! D75 D(5,16,17,15) -114.7813 estimate D2E/DX2 ! ! D76 D(5,16,17,32) 128.011 estimate D2E/DX2 ! ! D77 D(14,16,17,6) 130.9624 estimate D2E/DX2 ! ! D78 D(14,16,17,15) 7.9842 estimate D2E/DX2 ! ! D79 D(14,16,17,32) -109.2235 estimate D2E/DX2 ! ! D80 D(31,16,17,6) -108.2749 estimate D2E/DX2 ! ! D81 D(31,16,17,15) 128.7469 estimate D2E/DX2 ! ! D82 D(31,16,17,32) 11.5392 estimate D2E/DX2 ! ! D83 D(10,19,21,20) 178.8967 estimate D2E/DX2 ! ! D84 D(10,19,21,34) -1.5296 estimate D2E/DX2 ! ! D85 D(12,19,21,20) -1.392 estimate D2E/DX2 ! ! D86 D(12,19,21,34) 178.1816 estimate D2E/DX2 ! ! D87 D(11,20,21,19) 0.6991 estimate D2E/DX2 ! ! D88 D(11,20,21,34) -178.8765 estimate D2E/DX2 ! ! D89 D(33,20,21,19) 179.7675 estimate D2E/DX2 ! ! D90 D(33,20,21,34) 0.1918 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 195 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.459063 0.000000 3 O 1.441078 2.387891 0.000000 4 O 1.442119 2.383096 2.343727 0.000000 5 O 7.277541 5.843646 8.101518 7.769794 0.000000 6 O 5.687417 4.447072 6.786724 6.224866 2.734287 7 O 4.274688 2.909844 4.920436 4.665578 3.543759 8 O 1.441289 2.385406 2.326373 2.338676 7.810828 9 O 6.552657 5.472082 7.298852 6.305755 4.248268 10 O 9.434119 8.437394 9.604414 9.311059 6.909928 11 N 6.471146 5.183580 6.934721 6.687652 3.414705 12 N 7.828718 6.762445 8.256502 7.664194 5.237934 13 C 2.516651 1.341986 3.688313 3.029547 4.896805 14 C 5.685113 4.282554 6.291372 6.088944 2.485268 15 C 3.829336 2.404357 4.727982 4.414521 3.448333 16 C 6.191329 4.791619 7.063533 6.529581 1.426678 17 C 5.108305 3.783059 6.162720 5.481788 2.490224 18 C 6.832171 5.673049 7.386513 6.763694 4.132926 19 C 8.424426 7.350942 8.663596 8.387024 5.766160 20 C 7.177244 5.927214 7.404702 7.505022 4.186571 21 C 8.137309 6.989907 8.268669 8.329802 5.339793 22 H 2.036567 3.200091 2.683600 0.878851 8.615449 23 H 2.035216 2.720395 0.880122 2.607234 8.185969 24 H 7.969815 6.529391 8.723930 8.405081 0.980382 25 H 6.509308 5.304524 7.665406 6.917403 2.723518 26 H 8.259178 7.273974 8.740465 7.941132 5.848570 27 H 2.846363 2.002237 4.110090 3.464759 5.158477 28 H 2.816803 2.002243 4.078600 2.769775 5.187259 29 H 5.937666 4.506542 6.406743 6.568415 2.479213 30 H 4.068484 2.656506 4.780550 4.949366 3.520271 31 H 6.761013 5.440179 7.699010 6.886443 2.006011 32 H 5.126490 3.970032 6.313151 5.222028 3.250226 33 H 7.197645 5.924899 7.325725 7.706658 4.221014 34 H 8.761037 7.644091 8.759358 9.023644 6.044651 6 7 8 9 10 6 O 0.000000 7 O 3.567521 0.000000 8 O 5.813223 5.251946 0.000000 9 O 5.127451 3.089340 7.610075 0.000000 10 O 8.739533 5.972186 10.738450 4.305694 0.000000 11 N 4.918728 2.332712 7.551762 2.281042 3.919182 12 N 6.775237 4.202546 9.044830 2.128513 2.180396 13 C 3.266440 2.472406 3.068033 4.799513 8.265367 14 C 3.586215 1.435736 6.588953 2.834509 5.346412 15 C 2.458476 1.432339 4.460284 4.064109 7.349264 16 C 2.512257 2.366253 6.856892 3.061408 6.289625 17 C 1.426024 2.319564 5.570418 3.774304 7.460761 18 C 5.475058 3.002840 7.964711 1.223782 3.392396 19 C 7.543040 4.789467 9.685635 3.349742 1.223058 20 C 5.944801 3.264975 8.309365 3.450954 3.442709 21 C 7.207716 4.423129 9.359801 3.904679 2.250861 22 H 6.975916 5.540006 2.566399 7.050037 10.018942 23 H 7.135294 4.837452 3.151585 7.059475 9.044340 24 H 3.695766 3.966832 8.608622 4.151096 6.314169 25 H 0.980245 4.222086 6.618622 5.223837 8.928548 26 H 7.275448 4.848511 9.475669 2.289793 2.365255 27 H 3.003060 3.386194 2.849017 5.644571 9.259476 28 H 3.657327 2.716141 3.475042 4.316397 8.034893 29 H 3.730790 2.028587 6.758649 3.901986 5.827559 30 H 2.590165 2.073010 4.546675 4.945733 7.839465 31 H 3.141156 2.995450 7.468581 2.490623 5.995081 32 H 2.032783 2.787991 5.584202 3.522876 7.590522 33 H 5.964036 3.448276 8.266716 4.302667 4.234384 34 H 7.985759 5.199176 9.992273 4.898330 2.522648 11 12 13 14 15 11 N 0.000000 12 N 2.313600 0.000000 13 C 4.764937 6.381809 0.000000 14 C 1.427280 3.637267 3.706075 0.000000 15 C 3.570500 5.493131 1.547082 2.314318 0.000000 16 C 2.591524 4.386010 3.821177 1.555456 2.449127 17 C 3.687147 5.453482 2.604434 2.438000 1.545551 18 C 1.344888 1.314747 5.174715 2.436393 4.221410 19 C 2.696761 1.308904 7.129280 4.123817 6.152840 20 C 1.344682 2.636423 5.730820 2.398112 4.521043 21 C 2.364193 2.316609 6.864510 3.657691 5.759387 22 H 7.530747 8.405179 3.838721 6.960499 5.267432 23 H 6.655564 7.830980 4.020510 6.180877 4.904308 24 H 3.205763 4.806644 5.647212 2.675583 4.170503 25 H 5.257554 6.929313 4.054209 4.046218 3.276719 26 H 3.153769 0.936196 6.848783 4.383034 6.080988 27 H 5.637610 7.330043 1.094955 4.447619 2.150008 28 H 4.790917 6.063991 1.094792 3.932678 2.155647 29 H 2.092425 4.403156 4.078673 1.100512 2.603388 30 H 4.007166 6.143419 2.155380 2.671070 1.097715 31 H 2.754155 3.989033 4.403622 2.224640 3.239950 32 H 4.089264 5.468760 2.688077 3.086102 2.174242 33 H 2.049907 3.631488 5.824240 2.603938 4.557800 34 H 3.263389 3.222895 7.624320 4.448198 6.512740 16 17 18 19 20 16 C 0.000000 17 C 1.547640 0.000000 18 C 3.136749 4.141756 0.000000 19 C 5.108093 6.271651 2.292660 0.000000 20 C 3.690724 4.825690 2.295342 2.313133 0.000000 21 C 4.851954 6.034706 2.688866 1.362874 1.349375 22 H 7.371898 6.287939 7.550174 9.138287 8.341759 23 H 7.105748 6.365697 7.067352 8.165390 7.032183 24 H 1.928827 3.297422 3.869552 5.233987 3.820396 25 H 2.691449 1.929989 5.668997 7.766819 6.337340 26 H 4.951585 5.944353 1.951504 1.942874 3.572523 27 H 4.272778 2.834610 6.081260 8.103126 6.618646 28 H 3.946611 2.796823 4.908403 6.955415 5.885329 29 H 2.124354 2.909198 3.340432 4.623336 2.501660 30 H 2.911788 2.184559 4.906445 6.629822 4.715940 31 H 1.091544 2.164301 2.825885 4.892319 3.962473 32 H 2.164707 1.094826 4.198449 6.458748 5.355823 33 H 3.936575 4.994705 3.214130 3.197528 0.996032 34 H 5.686024 6.870408 3.683831 2.067341 2.050701 21 22 23 24 25 21 C 0.000000 22 H 9.124610 0.000000 23 H 7.789769 2.970216 0.000000 24 H 4.830978 9.259659 8.726189 0.000000 25 H 7.538030 7.642893 8.001873 3.610361 0.000000 26 H 3.159010 8.631791 8.309011 5.419206 7.352255 27 H 7.809065 4.146764 4.623809 6.015566 3.784135 28 H 6.902612 3.536939 4.320223 5.866052 4.255162 29 H 3.849534 7.447112 6.324122 2.689001 4.288671 30 H 6.023889 5.785574 5.011667 4.280876 3.523949 31 H 4.917664 7.693908 7.702130 2.171852 3.032343 32 H 6.444178 5.968497 6.518034 3.946814 2.204213 33 H 1.995046 8.554574 6.982586 3.917666 6.439358 34 H 0.995387 9.809042 8.239620 5.501310 8.348677 26 27 28 29 30 26 H 0.000000 27 H 7.785787 0.000000 28 H 6.396135 1.774124 0.000000 29 H 5.231820 4.710163 4.555332 0.000000 30 H 6.825746 2.466508 3.049946 2.483761 0.000000 31 H 4.389049 4.880088 4.265370 3.016608 3.892623 32 H 5.800663 2.908756 2.454007 3.793875 3.057477 33 H 4.567595 6.649954 6.155460 2.267528 4.516241 34 H 3.992853 8.564464 7.735823 4.453412 6.661237 31 32 33 34 31 H 0.000000 32 H 2.264634 0.000000 33 H 4.429592 5.688058 0.000000 34 H 5.824680 7.349768 2.298831 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.014692 -1.119662 -0.070276 2 8 0 2.816464 -0.347483 -0.381493 3 8 0 4.208300 -2.175653 -1.031579 4 8 0 3.911043 -1.702770 1.244619 5 8 0 -1.735784 3.310933 -0.584543 6 8 0 0.881757 3.622319 0.141985 7 8 0 -0.039272 0.209395 -0.338495 8 8 0 5.184692 -0.278672 -0.104145 9 8 0 -2.159302 -0.120282 1.884299 10 8 0 -5.305688 -2.549178 0.229090 11 7 0 -2.358032 -0.040764 -0.386678 12 7 0 -3.736805 -1.256752 1.017993 13 6 0 2.300487 0.684523 0.303824 14 6 0 -1.282947 0.867584 -0.623800 15 6 0 0.985627 1.209804 -0.319624 16 6 0 -1.198200 2.213374 0.151513 17 6 0 0.310330 2.356646 0.466158 18 6 0 -2.721600 -0.439394 0.845246 19 6 0 -4.383693 -1.777126 0.006076 20 6 0 -3.012967 -0.586090 -1.426797 21 6 0 -4.026168 -1.463593 -1.271147 22 1 0 4.605377 -2.088237 1.621043 23 1 0 3.638022 -2.844002 -1.083625 24 1 0 -2.699553 3.137367 -0.631144 25 1 0 0.444294 4.262097 0.742144 26 1 0 -4.000900 -1.481036 1.887714 27 1 0 3.013534 1.515183 0.326031 28 1 0 2.092281 0.384199 1.335825 29 1 0 -1.229235 1.148605 -1.686471 30 1 0 1.201933 1.527783 -1.347768 31 1 0 -1.756818 2.205466 1.089249 32 1 0 0.462494 2.207449 1.540044 33 1 0 -2.765460 -0.373672 -2.367913 34 1 0 -4.485372 -1.866905 -2.056810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4270788 0.1442984 0.1188628 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1999.5536928121 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.54067904 A.U. after 15 cycles Convg = 0.7824D-08 -V/T = 2.0053 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.19871 -19.19170 -19.19016 -19.18396 -19.17668 Alpha occ. eigenvalues -- -19.17479 -19.16392 -19.12809 -19.10856 -19.03581 Alpha occ. eigenvalues -- -14.43633 -14.39350 -10.34364 -10.31222 -10.28798 Alpha occ. eigenvalues -- -10.26943 -10.26319 -10.26287 -10.26184 -10.26132 Alpha occ. eigenvalues -- -10.19955 -6.66026 -4.82407 -4.82326 -4.81969 Alpha occ. eigenvalues -- -1.18055 -1.12077 -1.11125 -1.10234 -1.07828 Alpha occ. eigenvalues -- -1.04902 -1.04549 -1.02909 -1.01401 -0.96343 Alpha occ. eigenvalues -- -0.92248 -0.83627 -0.80113 -0.78169 -0.75327 Alpha occ. eigenvalues -- -0.72995 -0.68928 -0.67042 -0.65374 -0.64483 Alpha occ. eigenvalues -- -0.62891 -0.61253 -0.59006 -0.57702 -0.56438 Alpha occ. eigenvalues -- -0.55180 -0.52744 -0.51948 -0.50638 -0.50260 Alpha occ. eigenvalues -- -0.49049 -0.48124 -0.47625 -0.47467 -0.46585 Alpha occ. eigenvalues -- -0.45323 -0.43624 -0.43472 -0.41851 -0.41621 Alpha occ. eigenvalues -- -0.41012 -0.40433 -0.38769 -0.38453 -0.38007 Alpha occ. eigenvalues -- -0.37259 -0.36810 -0.35046 -0.33130 -0.31379 Alpha occ. eigenvalues -- -0.30111 -0.29623 -0.28661 -0.28364 -0.27924 Alpha occ. eigenvalues -- -0.25677 -0.25216 -0.24559 -0.23803 Alpha virt. eigenvalues -- -0.05235 -0.00044 0.02710 0.05155 0.06496 Alpha virt. eigenvalues -- 0.07496 0.08162 0.09020 0.10052 0.11300 Alpha virt. eigenvalues -- 0.12344 0.12536 0.12905 0.13465 0.14926 Alpha virt. eigenvalues -- 0.15371 0.15800 0.17000 0.18119 0.18994 Alpha virt. eigenvalues -- 0.19269 0.20317 0.21311 0.22845 0.23669 Alpha virt. eigenvalues -- 0.24532 0.25448 0.25903 0.26665 0.27687 Alpha virt. eigenvalues -- 0.28337 0.28712 0.32815 0.33252 0.34393 Alpha virt. eigenvalues -- 0.35577 0.36725 0.38607 0.40224 0.40402 Alpha virt. eigenvalues -- 0.44854 0.45109 0.48212 0.49513 0.50778 Alpha virt. eigenvalues -- 0.51400 0.53140 0.53874 0.55545 0.56028 Alpha virt. eigenvalues -- 0.56630 0.57942 0.58738 0.58778 0.61063 Alpha virt. eigenvalues -- 0.61693 0.62462 0.62846 0.63790 0.65047 Alpha virt. eigenvalues -- 0.66699 0.68088 0.69637 0.69729 0.70500 Alpha virt. eigenvalues -- 0.71779 0.73521 0.75276 0.77670 0.78440 Alpha virt. eigenvalues -- 0.78833 0.79748 0.79925 0.80422 0.81555 Alpha virt. eigenvalues -- 0.82504 0.82998 0.83544 0.85298 0.85530 Alpha virt. eigenvalues -- 0.86908 0.87199 0.87668 0.89086 0.90273 Alpha virt. eigenvalues -- 0.90451 0.91097 0.92934 0.93087 0.94500 Alpha virt. eigenvalues -- 0.94917 0.95993 0.96665 0.97172 0.98303 Alpha virt. eigenvalues -- 0.98965 0.99716 1.01080 1.02866 1.03178 Alpha virt. eigenvalues -- 1.03762 1.05314 1.06488 1.07013 1.08139 Alpha virt. eigenvalues -- 1.08204 1.09964 1.11010 1.12154 1.13628 Alpha virt. eigenvalues -- 1.14020 1.15562 1.17355 1.17746 1.18825 Alpha virt. eigenvalues -- 1.20750 1.22588 1.23412 1.25268 1.26318 Alpha virt. eigenvalues -- 1.28065 1.29734 1.31029 1.33537 1.34104 Alpha virt. eigenvalues -- 1.34604 1.36092 1.36632 1.39207 1.39875 Alpha virt. eigenvalues -- 1.40741 1.41513 1.41658 1.42335 1.42907 Alpha virt. eigenvalues -- 1.43437 1.48745 1.52103 1.53135 1.54176 Alpha virt. eigenvalues -- 1.55551 1.57433 1.58685 1.61386 1.63077 Alpha virt. eigenvalues -- 1.65302 1.66421 1.68276 1.69178 1.71618 Alpha virt. eigenvalues -- 1.72791 1.74181 1.74939 1.76133 1.76701 Alpha virt. eigenvalues -- 1.79657 1.80210 1.81244 1.81462 1.82004 Alpha virt. eigenvalues -- 1.82827 1.83092 1.84719 1.86127 1.87452 Alpha virt. eigenvalues -- 1.88971 1.89434 1.90277 1.90758 1.91727 Alpha virt. eigenvalues -- 1.93168 1.94488 1.96789 1.98109 1.99006 Alpha virt. eigenvalues -- 2.01017 2.01320 2.02313 2.03311 2.04432 Alpha virt. eigenvalues -- 2.05428 2.08052 2.08849 2.10539 2.12288 Alpha virt. eigenvalues -- 2.13269 2.17028 2.18540 2.19129 2.22494 Alpha virt. eigenvalues -- 2.23105 2.25341 2.26155 2.27302 2.27610 Alpha virt. eigenvalues -- 2.28638 2.29584 2.32303 2.33702 2.34091 Alpha virt. eigenvalues -- 2.37716 2.39807 2.41319 2.41794 2.44237 Alpha virt. eigenvalues -- 2.46085 2.48180 2.49620 2.50373 2.53565 Alpha virt. eigenvalues -- 2.55876 2.57235 2.59877 2.60839 2.62563 Alpha virt. eigenvalues -- 2.64488 2.66469 2.69249 2.70248 2.71644 Alpha virt. eigenvalues -- 2.72389 2.74059 2.76204 2.78682 2.80746 Alpha virt. eigenvalues -- 2.82287 2.83054 2.85205 2.90657 2.91938 Alpha virt. eigenvalues -- 2.92579 2.92909 2.97893 3.00199 3.02182 Alpha virt. eigenvalues -- 3.06043 3.09452 3.21028 3.31505 3.44060 Alpha virt. eigenvalues -- 3.60351 3.66753 3.70103 3.83553 3.93271 Alpha virt. eigenvalues -- 3.99106 3.99703 4.01505 4.04960 4.07671 Alpha virt. eigenvalues -- 4.13777 4.18498 4.22362 4.27445 4.34727 Alpha virt. eigenvalues -- 4.40728 4.46398 4.57597 4.66370 4.73454 Alpha virt. eigenvalues -- 4.79108 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.800096 2 O -0.369526 3 O -0.479536 4 O -0.524618 5 O -0.618673 6 O -0.615356 7 O -0.505323 8 O -0.585703 9 O -0.538191 10 O -0.539296 11 N -0.502124 12 N -0.609603 13 C -0.054879 14 C 0.253061 15 C 0.111765 16 C 0.056853 17 C 0.097560 18 C 0.780138 19 C 0.609041 20 C 0.106362 21 C -0.227720 22 H 0.447897 23 H 0.426884 24 H 0.396271 25 H 0.404007 26 H 0.351063 27 H 0.193336 28 H 0.160740 29 H 0.163217 30 H 0.156603 31 H 0.168107 32 H 0.150142 33 H 0.180032 34 H 0.157371 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.800096 2 O -0.369526 3 O -0.052652 4 O -0.076721 5 O -0.222402 6 O -0.211348 7 O -0.505323 8 O -0.585703 9 O -0.538191 10 O -0.539296 11 N -0.502124 12 N -0.258541 13 C 0.299197 14 C 0.416279 15 C 0.268368 16 C 0.224960 17 C 0.247702 18 C 0.780138 19 C 0.609041 20 C 0.286393 21 C -0.070349 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8596.6693 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4086 Y= -0.5007 Z= -0.1860 Tot= 3.4502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.193447960 RMS 0.032500391 Step number 1 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00290 0.01009 0.01331 0.01339 Eigenvalues --- 0.01348 0.01990 0.02459 0.02471 0.02563 Eigenvalues --- 0.02606 0.02663 0.02666 0.02744 0.02804 Eigenvalues --- 0.02860 0.02979 0.03458 0.04108 0.04416 Eigenvalues --- 0.04890 0.04935 0.04983 0.05267 0.05277 Eigenvalues --- 0.05501 0.05515 0.05644 0.06050 0.06143 Eigenvalues --- 0.06382 0.07999 0.09109 0.10770 0.11758 Eigenvalues --- 0.12983 0.13521 0.14054 0.14993 0.15324 Eigenvalues --- 0.15809 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17030 0.19675 Eigenvalues --- 0.20097 0.22102 0.22378 0.22573 0.22677 Eigenvalues --- 0.23465 0.24591 0.24959 0.24994 0.25000 Eigenvalues --- 0.25000 0.25728 0.26801 0.27677 0.27901 Eigenvalues --- 0.33626 0.33936 0.34246 0.34261 0.34265 Eigenvalues --- 0.34635 0.37945 0.38181 0.41383 0.41470 Eigenvalues --- 0.41566 0.48393 0.48509 0.48860 0.50955 Eigenvalues --- 0.51311 0.51337 0.54354 0.55831 0.56762 Eigenvalues --- 0.60925 0.61210 0.63495 0.76922 0.77347 Eigenvalues --- 0.92004 0.93727 0.94041 0.99546 0.99937 Eigenvalues --- 1.000361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.221D+00 exceeds max=3.000D-01 adjusted using Lamda=-7.646D-01. Angle between NR and scaled steps= 47.45 degrees. Angle between quadratic step and forces= 11.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03584507 RMS(Int)= 0.00037245 Iteration 2 RMS(Cart)= 0.00082958 RMS(Int)= 0.00008835 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00008835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75723 0.14546 0.00000 0.08635 0.08635 2.84357 R2 2.72324 0.19155 0.00000 0.10853 0.10853 2.83177 R3 2.72521 0.19345 0.00000 0.10991 0.10991 2.83512 R4 2.72364 0.07156 0.00000 0.04057 0.04057 2.76421 R5 2.53599 0.06461 0.00000 0.04850 0.04850 2.58449 R6 1.66319 0.12048 0.00000 0.07855 0.07855 1.74174 R7 1.66079 0.11618 0.00000 0.07554 0.07554 1.73632 R8 2.69603 0.00124 0.00000 0.00105 0.00105 2.69708 R9 1.85265 -0.00977 0.00000 -0.00765 -0.00765 1.84501 R10 2.69480 -0.00474 0.00000 -0.00402 -0.00402 2.69078 R11 1.85239 -0.00965 0.00000 -0.00755 -0.00755 1.84485 R12 2.71315 -0.00360 0.00000 -0.00323 -0.00323 2.70992 R13 2.70673 -0.00228 0.00000 -0.00216 -0.00215 2.70458 R14 2.31261 0.02316 0.00000 0.01361 0.01361 2.32622 R15 2.31125 0.03308 0.00000 0.01940 0.01940 2.33065 R16 2.69717 0.00959 0.00000 0.00814 0.00814 2.70531 R17 2.54147 0.04876 0.00000 0.03666 0.03664 2.57811 R18 2.54108 0.04696 0.00000 0.03405 0.03397 2.57505 R19 2.48451 0.07938 0.00000 0.05796 0.05803 2.54254 R20 2.47347 0.09256 0.00000 0.06682 0.06690 2.54037 R21 1.76915 0.08554 0.00000 0.06227 0.06227 1.83142 R22 2.92356 -0.01659 0.00000 -0.01590 -0.01590 2.90766 R23 2.06917 0.00201 0.00000 0.00182 0.00182 2.07098 R24 2.06886 0.00317 0.00000 0.00286 0.00286 2.07172 R25 2.93939 -0.00306 0.00000 -0.00283 -0.00284 2.93655 R26 2.07967 -0.00089 0.00000 -0.00081 -0.00081 2.07886 R27 2.92067 -0.00716 0.00000 -0.00685 -0.00685 2.91382 R28 2.07438 0.00292 0.00000 0.00265 0.00265 2.07703 R29 2.92462 -0.00217 0.00000 -0.00183 -0.00184 2.92278 R30 2.06272 0.00164 0.00000 0.00148 0.00148 2.06419 R31 2.06892 0.00240 0.00000 0.00217 0.00217 2.07109 R32 2.57546 0.08171 0.00000 0.06363 0.06364 2.63910 R33 2.54995 0.01462 0.00000 0.00989 0.00982 2.55977 R34 1.88223 0.08038 0.00000 0.06438 0.06438 1.94661 R35 1.88101 0.07694 0.00000 0.06157 0.06157 1.94258 A1 1.93462 -0.02375 0.00000 -0.02588 -0.02621 1.90841 A2 1.92778 -0.02870 0.00000 -0.03078 -0.03108 1.89670 A3 1.93140 0.01616 0.00000 0.01741 0.01765 1.94904 A4 1.89820 0.00457 0.00000 0.00319 0.00249 1.90069 A5 1.87847 0.01399 0.00000 0.01613 0.01607 1.89453 A6 1.89199 0.01963 0.00000 0.02198 0.02195 1.91394 A7 2.23168 0.00188 0.00000 0.00186 0.00186 2.23353 A8 2.10465 0.01033 0.00000 0.01117 0.01117 2.11582 A9 2.10725 -0.00337 0.00000 -0.00365 -0.00365 2.10360 A10 1.83252 0.00581 0.00000 0.00629 0.00629 1.83881 A11 1.83513 0.00806 0.00000 0.00872 0.00872 1.84385 A12 1.87785 -0.00928 0.00000 -0.00989 -0.00988 1.86797 A13 2.14652 -0.02135 0.00000 -0.01998 -0.01993 2.12659 A14 2.09031 -0.00214 0.00000 -0.00106 -0.00101 2.08930 A15 2.04504 0.02347 0.00000 0.02101 0.02091 2.06595 A16 2.12610 0.02089 0.00000 0.02427 0.02442 2.15053 A17 2.08154 -0.01401 0.00000 -0.01599 -0.01606 2.06547 A18 2.07550 -0.00688 0.00000 -0.00829 -0.00836 2.06714 A19 1.96285 -0.00910 0.00000 -0.00928 -0.00928 1.95357 A20 1.92130 0.00293 0.00000 0.00290 0.00289 1.92419 A21 1.92149 0.00401 0.00000 0.00426 0.00426 1.92575 A22 1.87975 0.00084 0.00000 0.00061 0.00061 1.88036 A23 1.88744 0.00218 0.00000 0.00220 0.00220 1.88964 A24 1.88897 -0.00069 0.00000 -0.00053 -0.00053 1.88844 A25 1.90467 -0.00016 0.00000 -0.00007 -0.00006 1.90462 A26 1.82388 0.00513 0.00000 0.00552 0.00551 1.82940 A27 1.84073 0.00293 0.00000 0.00382 0.00380 1.84453 A28 2.10466 -0.00635 0.00000 -0.00698 -0.00698 2.09767 A29 1.93874 -0.00397 0.00000 -0.00507 -0.00507 1.93367 A30 1.83145 0.00407 0.00000 0.00472 0.00469 1.83614 A31 1.95660 -0.00671 0.00000 -0.00722 -0.00722 1.94938 A32 1.78475 0.00670 0.00000 0.00704 0.00703 1.79178 A33 1.90814 0.00120 0.00000 0.00147 0.00147 1.90961 A34 2.00248 -0.00326 0.00000 -0.00344 -0.00344 1.99904 A35 1.88423 0.00427 0.00000 0.00462 0.00463 1.88885 A36 1.92553 -0.00221 0.00000 -0.00248 -0.00248 1.92305 A37 1.96917 0.00133 0.00000 0.00117 0.00114 1.97032 A38 1.98336 -0.00608 0.00000 -0.00698 -0.00698 1.97638 A39 1.82964 0.00683 0.00000 0.00846 0.00847 1.83810 A40 1.80754 -0.00237 0.00000 -0.00262 -0.00264 1.80491 A41 1.97584 -0.00218 0.00000 -0.00263 -0.00263 1.97321 A42 1.90165 0.00208 0.00000 0.00213 0.00213 1.90378 A43 1.94758 -0.00177 0.00000 -0.00238 -0.00238 1.94520 A44 2.01145 0.00121 0.00000 0.00125 0.00124 2.01269 A45 1.86318 0.00502 0.00000 0.00631 0.00631 1.86949 A46 1.82744 -0.00277 0.00000 -0.00286 -0.00286 1.82457 A47 1.91436 -0.00112 0.00000 -0.00144 -0.00144 1.91292 A48 1.89893 -0.00084 0.00000 -0.00122 -0.00123 1.89770 A49 2.18491 -0.01757 0.00000 -0.01786 -0.01789 2.16702 A50 1.98815 0.05035 0.00000 0.04908 0.04905 2.03720 A51 2.10990 -0.03274 0.00000 -0.03117 -0.03111 2.07879 A52 2.07437 0.01431 0.00000 0.01323 0.01318 2.08755 A53 2.11047 0.01893 0.00000 0.01779 0.01774 2.12821 A54 2.09833 -0.03324 0.00000 -0.03101 -0.03091 2.06742 A55 2.14149 0.00783 0.00000 0.00446 0.00431 2.14580 A56 2.12156 -0.01930 0.00000 -0.01887 -0.01879 2.10277 A57 2.02001 0.01148 0.00000 0.01442 0.01449 2.03451 A58 2.04281 0.01377 0.00000 0.01241 0.01236 2.05517 A59 2.12406 -0.00977 0.00000 -0.00933 -0.00930 2.11476 A60 2.11629 -0.00399 0.00000 -0.00308 -0.00305 2.11324 D1 3.10971 -0.01295 0.00000 -0.01495 -0.01448 3.09523 D2 1.00457 0.01599 0.00000 0.01849 0.01802 1.02259 D3 -1.09069 -0.00034 0.00000 -0.00023 -0.00023 -1.09092 D4 -1.15640 0.02129 0.00000 0.02356 0.02344 -1.13296 D5 0.96620 -0.02645 0.00000 -0.02901 -0.02901 0.93719 D6 3.01247 0.00683 0.00000 0.00749 0.00761 3.02009 D7 -2.97132 -0.01758 0.00000 -0.01929 -0.01911 -2.99043 D8 1.18510 0.02704 0.00000 0.03017 0.03017 1.21527 D9 -0.85254 -0.00282 0.00000 -0.00277 -0.00295 -0.85549 D10 -3.10544 -0.00097 0.00000 -0.00118 -0.00118 -3.10662 D11 1.08164 0.00198 0.00000 0.00218 0.00219 1.08383 D12 -0.99943 -0.00150 0.00000 -0.00163 -0.00164 -1.00107 D13 1.19011 0.00428 0.00000 0.00515 0.00516 1.19526 D14 -3.04205 -0.00211 0.00000 -0.00233 -0.00232 -3.04437 D15 -0.96751 0.00153 0.00000 0.00194 0.00192 -0.96559 D16 -3.05830 -0.00275 0.00000 -0.00328 -0.00327 -3.06157 D17 1.14383 0.00139 0.00000 0.00141 0.00142 1.14524 D18 -0.96688 -0.00198 0.00000 -0.00243 -0.00244 -0.96932 D19 -2.93938 0.00271 0.00000 0.00284 0.00283 -2.93655 D20 -0.66620 -0.00177 0.00000 -0.00210 -0.00211 -0.66831 D21 1.25977 0.00584 0.00000 0.00672 0.00672 1.26649 D22 2.90326 -0.00117 0.00000 -0.00132 -0.00133 2.90193 D23 0.74964 0.00207 0.00000 0.00220 0.00222 0.75186 D24 -1.29116 0.00071 0.00000 0.00087 0.00086 -1.29030 D25 1.23364 0.00132 0.00000 0.00140 0.00141 1.23505 D26 -0.87572 -0.00084 0.00000 -0.00090 -0.00089 -0.87661 D27 -3.02736 0.00250 0.00000 0.00310 0.00309 -3.02427 D28 -1.85125 0.00115 0.00000 0.00134 0.00135 -1.84990 D29 2.32257 -0.00101 0.00000 -0.00096 -0.00095 2.32162 D30 0.17094 0.00234 0.00000 0.00304 0.00302 0.17396 D31 -0.04894 0.00318 0.00000 0.00395 0.00393 -0.04501 D32 3.11682 0.00060 0.00000 0.00061 0.00063 3.11745 D33 3.03732 0.00261 0.00000 0.00337 0.00335 3.04067 D34 -0.08010 0.00003 0.00000 0.00004 0.00004 -0.08005 D35 3.12685 0.00030 0.00000 0.00030 0.00029 3.12714 D36 0.00245 -0.00057 0.00000 -0.00070 -0.00070 0.00174 D37 0.03872 0.00152 0.00000 0.00152 0.00151 0.04023 D38 -3.08569 0.00066 0.00000 0.00051 0.00052 -3.08517 D39 -3.04875 -0.00206 0.00000 -0.00261 -0.00264 -3.05139 D40 0.07123 -0.00051 0.00000 -0.00038 -0.00036 0.07087 D41 0.08204 -0.00235 0.00000 -0.00297 -0.00300 0.07904 D42 -3.08117 -0.00079 0.00000 -0.00074 -0.00072 -3.08189 D43 3.11999 -0.00015 0.00000 -0.00013 -0.00013 3.11986 D44 -0.01667 -0.00077 0.00000 -0.00078 -0.00078 -0.01745 D45 -0.01084 0.00017 0.00000 0.00028 0.00028 -0.01056 D46 3.13569 -0.00044 0.00000 -0.00037 -0.00038 3.13531 D47 1.06811 0.00067 0.00000 0.00107 0.00106 1.06916 D48 3.09385 0.00234 0.00000 0.00270 0.00270 3.09655 D49 -1.03459 0.00048 0.00000 0.00063 0.00062 -1.03397 D50 -3.09510 -0.00081 0.00000 -0.00070 -0.00071 -3.09581 D51 -1.06936 0.00087 0.00000 0.00092 0.00094 -1.06842 D52 1.08538 -0.00100 0.00000 -0.00115 -0.00114 1.08424 D53 -1.05738 -0.00004 0.00000 0.00015 0.00014 -1.05724 D54 0.96836 0.00163 0.00000 0.00178 0.00179 0.97015 D55 3.12311 -0.00023 0.00000 -0.00029 -0.00029 3.12281 D56 2.44504 -0.00413 0.00000 -0.00503 -0.00503 2.44001 D57 0.29301 0.00412 0.00000 0.00458 0.00459 0.29760 D58 -1.76372 0.00417 0.00000 0.00495 0.00495 -1.75877 D59 -1.68966 -0.00427 0.00000 -0.00515 -0.00515 -1.69482 D60 2.44150 0.00398 0.00000 0.00446 0.00446 2.44596 D61 0.38477 0.00402 0.00000 0.00483 0.00483 0.38959 D62 0.51234 -0.01086 0.00000 -0.01314 -0.01316 0.49918 D63 -1.63969 -0.00261 0.00000 -0.00353 -0.00354 -1.64323 D64 2.58676 -0.00256 0.00000 -0.00316 -0.00318 2.58359 D65 -2.71050 -0.00129 0.00000 -0.00101 -0.00102 -2.71152 D66 -0.52333 -0.00273 0.00000 -0.00282 -0.00283 -0.52616 D67 1.51172 -0.00571 0.00000 -0.00645 -0.00645 1.50527 D68 1.45027 0.00418 0.00000 0.00495 0.00495 1.45521 D69 -2.64575 0.00274 0.00000 0.00313 0.00314 -2.64261 D70 -0.61070 -0.00024 0.00000 -0.00049 -0.00048 -0.61118 D71 -0.68225 0.00264 0.00000 0.00328 0.00327 -0.67897 D72 1.50493 0.00120 0.00000 0.00147 0.00147 1.50639 D73 -2.74321 -0.00178 0.00000 -0.00215 -0.00216 -2.74537 D74 0.14306 -0.00150 0.00000 -0.00171 -0.00172 0.14135 D75 -2.00331 0.00203 0.00000 0.00263 0.00262 -2.00069 D76 2.23421 0.00515 0.00000 0.00635 0.00634 2.24055 D77 2.28573 -0.00491 0.00000 -0.00601 -0.00600 2.27972 D78 0.13935 -0.00139 0.00000 -0.00167 -0.00166 0.13769 D79 -1.90631 0.00174 0.00000 0.00205 0.00205 -1.90426 D80 -1.88975 -0.00773 0.00000 -0.00946 -0.00946 -1.89921 D81 2.24706 -0.00420 0.00000 -0.00512 -0.00512 2.24194 D82 0.20140 -0.00108 0.00000 -0.00140 -0.00140 0.19999 D83 3.12234 -0.00050 0.00000 -0.00049 -0.00049 3.12185 D84 -0.02670 0.00016 0.00000 0.00018 0.00018 -0.02652 D85 -0.02430 0.00011 0.00000 0.00016 0.00016 -0.02413 D86 3.10986 0.00077 0.00000 0.00083 0.00083 3.11068 D87 0.01220 0.00016 0.00000 -0.00003 -0.00004 0.01217 D88 -3.12198 -0.00047 0.00000 -0.00067 -0.00067 -3.12266 D89 3.13753 0.00070 0.00000 0.00061 0.00062 3.13815 D90 0.00335 0.00006 0.00000 -0.00002 -0.00002 0.00333 Item Value Threshold Converged? Maximum Force 0.193448 0.002500 NO RMS Force 0.032500 0.001667 NO Maximum Displacement 0.189678 0.010000 NO RMS Displacement 0.035894 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.504755 0.000000 3 O 1.498509 2.450227 0.000000 4 O 1.500282 2.441456 2.439866 0.000000 5 O 7.316817 5.836602 8.139862 7.799726 0.000000 6 O 5.736960 4.453038 6.856284 6.280634 2.725024 7 O 4.306900 2.898955 4.949192 4.676839 3.544729 8 O 1.462757 2.455532 2.404114 2.422236 7.883791 9 O 6.560206 5.440137 7.315666 6.268100 4.216481 10 O 9.511879 8.487080 9.647955 9.334133 6.966966 11 N 6.501703 5.173768 6.947671 6.684957 3.415503 12 N 7.874493 6.775293 8.285302 7.655950 5.255568 13 C 2.582096 1.367653 3.779869 3.094320 4.876920 14 C 5.715357 4.268527 6.311952 6.098442 2.485389 15 C 3.880068 2.410375 4.789197 4.459873 3.437104 16 C 6.235749 4.790597 7.109756 6.556333 1.427234 17 C 5.159899 3.790460 6.228903 5.525162 2.484172 18 C 6.857781 5.661963 7.406074 6.740522 4.130290 19 C 8.492500 7.388603 8.699877 8.404528 5.812837 20 C 7.210648 5.923557 7.405434 7.508905 4.199086 21 C 8.175353 6.994202 8.268771 8.331515 5.357447 22 H 2.120257 3.299371 2.805274 0.918823 8.686731 23 H 2.127705 2.795115 0.921691 2.715577 8.210870 24 H 8.009821 6.522879 8.757490 8.432044 0.976335 25 H 6.560186 5.312134 7.737738 6.972970 2.718602 26 H 8.322569 7.308556 8.793265 7.940697 5.887542 27 H 2.909729 2.027055 4.212098 3.543576 5.138815 28 H 2.881206 2.028438 4.173614 2.822032 5.170396 29 H 5.967271 4.492207 6.420002 6.586424 2.480576 30 H 4.115941 2.659348 4.834423 5.003602 3.505234 31 H 6.805185 5.440321 7.746808 6.904368 2.013392 32 H 5.178467 3.980676 6.387041 5.259216 3.247660 33 H 7.216654 5.905768 7.306526 7.711388 4.224450 34 H 8.814426 7.666495 8.764246 9.046142 6.084305 6 7 8 9 10 6 O 0.000000 7 O 3.566166 0.000000 8 O 5.896526 5.314027 0.000000 9 O 5.071342 3.065196 7.637480 0.000000 10 O 8.795246 6.035402 10.846410 4.420563 0.000000 11 N 4.914206 2.334778 7.613465 2.294042 3.980135 12 N 6.787648 4.225007 9.119252 2.194336 2.228569 13 C 3.253695 2.458390 3.160451 4.743920 8.316551 14 C 3.578466 1.434026 6.650963 2.818212 5.411658 15 C 2.451719 1.431201 4.541624 4.019528 7.408609 16 C 2.510641 2.368741 6.934336 3.018160 6.345159 17 C 1.423899 2.322346 5.653796 3.720419 7.519811 18 C 5.457788 3.002528 8.017293 1.230984 3.474190 19 C 7.588778 4.841820 9.785047 3.447062 1.233326 20 C 5.953732 3.280200 8.375063 3.494487 3.496027 21 C 7.222670 4.445139 9.429074 3.975099 2.300810 22 H 7.075867 5.589649 2.672306 7.039743 10.058145 23 H 7.204989 4.853946 3.267402 7.065011 9.046917 24 H 3.684078 3.972031 8.681122 4.140534 6.376989 25 H 0.976251 4.225405 6.700316 5.175086 8.990235 26 H 7.305044 4.894506 9.565482 2.373180 2.425187 27 H 2.989219 3.376195 2.948196 5.584342 9.312354 28 H 3.649325 2.703038 3.561729 4.255907 8.082482 29 H 3.727519 2.029660 6.822096 3.888069 5.885645 30 H 2.579815 2.074143 4.626555 4.907323 7.899436 31 H 3.145300 2.994693 7.545716 2.436995 6.041147 32 H 2.036443 2.787506 5.665976 3.458936 7.645801 33 H 5.958292 3.458391 8.314976 4.357897 4.325217 34 H 8.023251 5.245452 10.076453 5.001731 2.586501 11 12 13 14 15 11 N 0.000000 12 N 2.336073 0.000000 13 C 4.751716 6.388355 0.000000 14 C 1.431589 3.662608 3.686241 0.000000 15 C 3.566366 5.509683 1.538668 2.303632 0.000000 16 C 2.588720 4.399000 3.805456 1.553955 2.442783 17 C 3.685588 5.468169 2.591430 2.433526 1.541925 18 C 1.364279 1.345455 5.150649 2.443700 4.210234 19 C 2.747531 1.344307 7.168581 4.178850 6.201284 20 C 1.362657 2.668022 5.732309 2.416571 4.530848 21 C 2.387329 2.355104 6.874501 3.681605 5.776348 22 H 7.560708 8.418311 3.945155 7.007869 5.354806 23 H 6.642419 7.829173 4.119517 6.183380 4.963184 24 H 3.214131 4.833153 5.629347 2.681848 4.160900 25 H 5.259467 6.947821 4.041786 4.044680 3.271125 26 H 3.205476 0.969146 6.873053 4.434172 6.118573 27 H 5.626716 7.337480 1.095916 4.430501 2.143813 28 H 4.776804 6.065343 1.096306 3.914416 2.151034 29 H 2.092289 4.425386 4.064467 1.100083 2.598177 30 H 4.003971 6.162898 2.152508 2.660880 1.099117 31 H 2.745743 3.990234 4.387589 2.222052 3.233822 32 H 4.085647 5.477460 2.674573 3.081009 2.170844 33 H 2.083731 3.697781 5.815181 2.618899 4.555234 34 H 3.315632 3.293768 7.658009 4.496929 6.552685 16 17 18 19 20 16 C 0.000000 17 C 1.546667 0.000000 18 C 3.123588 4.125457 0.000000 19 C 5.153641 6.320618 2.366224 0.000000 20 C 3.703564 4.839639 2.341965 2.355203 0.000000 21 C 4.869980 6.054904 2.748721 1.396551 1.354570 22 H 7.437892 6.372455 7.553909 9.176355 8.376834 23 H 7.139023 6.428157 7.064292 8.162767 6.998904 24 H 1.930867 3.292616 3.880622 5.285728 3.837465 25 H 2.696150 1.931397 5.656982 7.818375 6.352218 26 H 4.984888 5.976395 1.996891 1.996808 3.637060 27 H 4.258895 2.821612 6.057164 8.144645 6.622576 28 H 3.931838 2.786477 4.876893 6.991130 5.887598 29 H 2.126391 2.909812 3.351040 4.670701 2.509534 30 H 2.905234 2.180602 4.902218 6.678782 4.723553 31 H 1.092325 2.165594 2.797409 4.927969 3.971391 32 H 2.163786 1.095973 4.172304 6.503788 5.369352 33 H 3.946648 5.000195 3.282575 3.276102 1.030103 34 H 5.729965 6.915720 3.776229 2.119675 2.080683 21 22 23 24 25 21 C 0.000000 22 H 9.152577 0.000000 23 H 7.751049 3.103799 0.000000 24 H 4.854098 9.326439 8.742692 0.000000 25 H 7.559643 7.741345 8.074470 3.603764 0.000000 26 H 3.230090 8.647083 8.333217 5.468374 7.386042 27 H 7.820924 4.269761 4.737291 5.996704 3.767798 28 H 6.913359 3.627393 4.423064 5.852232 4.249077 29 H 3.862520 7.504979 6.317603 2.690488 4.288571 30 H 6.038307 5.883865 5.063565 4.265312 3.511904 31 H 4.931756 7.747973 7.735450 2.183019 3.047027 32 H 6.464477 6.043948 6.590473 3.946685 2.214799 33 H 2.035723 8.593272 6.932139 3.928452 6.441084 34 H 1.027970 9.856749 8.201933 5.545415 8.393350 26 27 28 29 30 26 H 0.000000 27 H 7.809330 0.000000 28 H 6.411062 1.775786 0.000000 29 H 5.282296 4.699179 4.543021 0.000000 30 H 6.868821 2.464171 3.049966 2.477174 0.000000 31 H 4.406477 4.866659 4.248428 3.016843 3.887175 32 H 5.821790 2.895257 2.440102 3.793769 3.055176 33 H 4.666868 6.640326 6.153873 2.259759 4.503320 34 H 4.094735 8.599405 7.773057 4.486250 6.694764 31 32 33 34 31 H 0.000000 32 H 2.265091 0.000000 33 H 4.444717 5.698662 0.000000 34 H 5.867732 7.397694 2.346335 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.048973 -1.121970 -0.069312 2 8 0 2.811515 -0.326789 -0.386599 3 8 0 4.207045 -2.218069 -1.078821 4 8 0 3.891109 -1.733616 1.291502 5 8 0 -1.746022 3.312961 -0.603370 6 8 0 0.858316 3.641794 0.128099 7 8 0 -0.034853 0.220332 -0.333837 8 8 0 5.249617 -0.286908 -0.097280 9 8 0 -2.120091 -0.063113 1.894811 10 8 0 -5.343320 -2.593920 0.237348 11 7 0 -2.354351 -0.040967 -0.387132 12 7 0 -3.746067 -1.261722 1.037693 13 6 0 2.282999 0.722475 0.313536 14 6 0 -1.278132 0.872124 -0.626846 15 6 0 0.975726 1.233630 -0.316746 16 6 0 -1.211114 2.220331 0.142973 17 6 0 0.294324 2.377447 0.461011 18 6 0 -2.707435 -0.422199 0.874317 19 6 0 -4.414878 -1.814325 0.010812 20 6 0 -3.010940 -0.602504 -1.440888 21 6 0 -4.026552 -1.486012 -1.289868 22 1 0 4.598511 -2.155902 1.698309 23 1 0 3.592583 -2.902186 -1.141538 24 1 0 -2.705647 3.142238 -0.659964 25 1 0 0.421985 4.287692 0.715888 26 1 0 -4.019158 -1.485600 1.940214 27 1 0 2.991533 1.558222 0.336780 28 1 0 2.072279 0.423382 1.346990 29 1 0 -1.227250 1.144915 -1.691355 30 1 0 1.191889 1.551392 -1.346483 31 1 0 -1.774257 2.207030 1.078850 32 1 0 0.443937 2.230751 1.536769 33 1 0 -2.737400 -0.375832 -2.407794 34 1 0 -4.491217 -1.904905 -2.105550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4180812 0.1431127 0.1177813 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1980.3167985197 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.64047016 A.U. after 13 cycles Convg = 0.8383D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.105421614 RMS 0.017826381 Step number 2 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00291 0.01009 0.01331 0.01339 Eigenvalues --- 0.01348 0.01997 0.02459 0.02469 0.02567 Eigenvalues --- 0.02613 0.02663 0.02667 0.02744 0.02806 Eigenvalues --- 0.02860 0.02980 0.03493 0.04123 0.04457 Eigenvalues --- 0.04925 0.04948 0.05035 0.05277 0.05295 Eigenvalues --- 0.05502 0.05515 0.05666 0.06054 0.06125 Eigenvalues --- 0.06351 0.07979 0.09063 0.10710 0.11700 Eigenvalues --- 0.13477 0.13498 0.14019 0.14969 0.15339 Eigenvalues --- 0.15515 0.15901 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16078 0.17050 0.19625 Eigenvalues --- 0.20067 0.22074 0.22370 0.22441 0.22514 Eigenvalues --- 0.23513 0.24606 0.24924 0.24964 0.25000 Eigenvalues --- 0.25414 0.25704 0.26809 0.27676 0.27889 Eigenvalues --- 0.33626 0.33936 0.34247 0.34260 0.34267 Eigenvalues --- 0.34635 0.37928 0.38172 0.41362 0.41471 Eigenvalues --- 0.41557 0.48450 0.48884 0.49610 0.50969 Eigenvalues --- 0.51308 0.51334 0.54342 0.55857 0.56410 Eigenvalues --- 0.61015 0.62856 0.63382 0.77137 0.78092 Eigenvalues --- 0.83616 0.93842 0.94358 0.96629 0.99832 Eigenvalues --- 1.007241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.22982 -1.22982 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.07097305 RMS(Int)= 0.00279500 Iteration 2 RMS(Cart)= 0.00476089 RMS(Int)= 0.00038916 Iteration 3 RMS(Cart)= 0.00001726 RMS(Int)= 0.00038906 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038906 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84357 0.08125 0.03999 0.00242 0.04241 2.88599 R2 2.83177 0.10176 0.05027 -0.00139 0.04888 2.88065 R3 2.83512 0.10542 0.05091 0.00082 0.05173 2.88685 R4 2.76421 0.03051 0.01879 -0.00683 0.01196 2.77617 R5 2.58449 0.04051 0.02247 0.00805 0.03051 2.61500 R6 1.74174 0.05548 0.03638 -0.01062 0.02576 1.76750 R7 1.73632 0.05412 0.03499 -0.00951 0.02548 1.76180 R8 2.69708 0.00022 0.00049 -0.00091 -0.00043 2.69665 R9 1.84501 -0.00616 -0.00354 -0.00139 -0.00494 1.84007 R10 2.69078 -0.00429 -0.00186 -0.00345 -0.00531 2.68547 R11 1.84485 -0.00620 -0.00350 -0.00156 -0.00506 1.83979 R12 2.70992 -0.00285 -0.00150 -0.00351 -0.00508 2.70484 R13 2.70458 -0.00146 -0.00100 -0.00294 -0.00395 2.70063 R14 2.32622 -0.00025 0.00630 -0.01144 -0.00513 2.32109 R15 2.33065 0.00401 0.00899 -0.01238 -0.00339 2.32726 R16 2.70531 0.00754 0.00377 0.00471 0.00848 2.71379 R17 2.57811 0.02946 0.01697 0.00462 0.02159 2.59970 R18 2.57505 0.02431 0.01573 -0.00149 0.01415 2.58920 R19 2.54254 0.04005 0.02688 -0.00412 0.02286 2.56540 R20 2.54037 0.05095 0.03099 0.00075 0.03184 2.57221 R21 1.83142 0.04367 0.02884 -0.00376 0.02508 1.85650 R22 2.90766 -0.01312 -0.00736 -0.01222 -0.01959 2.88807 R23 2.07098 0.00094 0.00084 -0.00039 0.00045 2.07143 R24 2.07172 0.00148 0.00133 -0.00062 0.00071 2.07243 R25 2.93655 -0.00217 -0.00131 -0.00091 -0.00218 2.93437 R26 2.07886 -0.00054 -0.00038 -0.00014 -0.00051 2.07834 R27 2.91382 -0.00519 -0.00317 -0.00243 -0.00562 2.90819 R28 2.07703 0.00206 0.00123 0.00115 0.00237 2.07940 R29 2.92278 -0.00085 -0.00085 0.00455 0.00377 2.92654 R30 2.06419 0.00072 0.00068 -0.00043 0.00025 2.06445 R31 2.07109 0.00182 0.00100 0.00124 0.00225 2.07334 R32 2.63910 0.04645 0.02948 0.00316 0.03264 2.67174 R33 2.55977 0.00339 0.00455 -0.00677 -0.00231 2.55745 R34 1.94661 0.04463 0.02982 0.00162 0.03144 1.97806 R35 1.94258 0.04300 0.02852 0.00203 0.03055 1.97313 A1 1.90841 -0.01940 -0.01214 -0.03581 -0.04979 1.85862 A2 1.89670 -0.02324 -0.01440 -0.03858 -0.05474 1.84196 A3 1.94904 0.01530 0.00817 0.03447 0.04342 1.99246 A4 1.90069 0.00026 0.00115 -0.01778 -0.01941 1.88129 A5 1.89453 0.01051 0.00744 0.02208 0.02969 1.92422 A6 1.91394 0.01627 0.01017 0.03432 0.04471 1.95865 A7 2.23353 -0.00573 0.00086 -0.02272 -0.02186 2.21168 A8 2.11582 0.00036 0.00517 -0.02779 -0.02262 2.09320 A9 2.10360 -0.00981 -0.00169 -0.04180 -0.04349 2.06011 A10 1.83881 0.00471 0.00291 0.00800 0.01091 1.84972 A11 1.84385 0.00667 0.00404 0.01180 0.01584 1.85969 A12 1.86797 -0.00707 -0.00458 -0.00521 -0.00986 1.85811 A13 2.12659 -0.01380 -0.00923 -0.00751 -0.01671 2.10988 A14 2.08930 -0.00062 -0.00047 0.00147 0.00103 2.09033 A15 2.06595 0.01439 0.00969 0.00554 0.01512 2.08107 A16 2.15053 0.01727 0.01131 0.02058 0.03210 2.18262 A17 2.06547 -0.01134 -0.00744 -0.01426 -0.02180 2.04367 A18 2.06714 -0.00593 -0.00387 -0.00636 -0.01033 2.05680 A19 1.95357 -0.00855 -0.00430 -0.01569 -0.02000 1.93357 A20 1.92419 0.00199 0.00134 -0.00531 -0.00402 1.92017 A21 1.92575 0.00269 0.00197 -0.00073 0.00131 1.92706 A22 1.88036 0.00157 0.00028 0.00444 0.00461 1.88496 A23 1.88964 0.00304 0.00102 0.01128 0.01227 1.90192 A24 1.88844 -0.00052 -0.00025 0.00711 0.00677 1.89521 A25 1.90462 0.00012 -0.00003 -0.00104 -0.00085 1.90377 A26 1.82940 0.00411 0.00255 0.01371 0.01626 1.84566 A27 1.84453 0.00281 0.00176 0.03153 0.03303 1.87756 A28 2.09767 -0.00508 -0.00324 -0.01351 -0.01695 2.08073 A29 1.93367 -0.00393 -0.00235 -0.02750 -0.02996 1.90372 A30 1.83614 0.00332 0.00217 0.00518 0.00657 1.84271 A31 1.94938 -0.00517 -0.00334 -0.00980 -0.01312 1.93626 A32 1.79178 0.00520 0.00326 0.01143 0.01464 1.80642 A33 1.90961 0.00106 0.00068 0.00773 0.00850 1.91812 A34 1.99904 -0.00273 -0.00160 -0.00687 -0.00849 1.99055 A35 1.88885 0.00365 0.00214 0.00750 0.00961 1.89846 A36 1.92305 -0.00202 -0.00115 -0.00971 -0.01084 1.91222 A37 1.97032 0.00082 0.00053 -0.00624 -0.00627 1.96404 A38 1.97638 -0.00530 -0.00323 -0.02424 -0.02758 1.94880 A39 1.83810 0.00632 0.00392 0.03979 0.04394 1.88204 A40 1.80491 -0.00197 -0.00122 -0.00496 -0.00629 1.79861 A41 1.97321 -0.00192 -0.00122 -0.01158 -0.01277 1.96045 A42 1.90378 0.00166 0.00099 0.00498 0.00595 1.90973 A43 1.94520 -0.00205 -0.00110 -0.01893 -0.02005 1.92515 A44 2.01269 0.00122 0.00057 -0.00503 -0.00475 2.00794 A45 1.86949 0.00475 0.00292 0.03095 0.03396 1.90345 A46 1.82457 -0.00224 -0.00133 -0.00152 -0.00285 1.82172 A47 1.91292 -0.00093 -0.00067 -0.00252 -0.00324 1.90967 A48 1.89770 -0.00103 -0.00057 -0.00400 -0.00463 1.89307 A49 2.16702 -0.00861 -0.00829 0.00376 -0.00467 2.16235 A50 2.03720 0.03094 0.02272 0.01195 0.03451 2.07171 A51 2.07879 -0.02230 -0.01441 -0.01528 -0.02968 2.04911 A52 2.08755 0.00782 0.00610 0.00079 0.00683 2.09438 A53 2.12821 0.01509 0.00822 0.01670 0.02486 2.15307 A54 2.06742 -0.02291 -0.01432 -0.01747 -0.03168 2.03574 A55 2.14580 0.00360 0.00200 -0.00207 -0.00024 2.14556 A56 2.10277 -0.01516 -0.00870 -0.02480 -0.03343 2.06934 A57 2.03451 0.01157 0.00671 0.02694 0.03373 2.06824 A58 2.05517 0.00993 0.00572 0.00862 0.01428 2.06944 A59 2.11476 -0.00794 -0.00431 -0.01160 -0.01588 2.09888 A60 2.11324 -0.00199 -0.00141 0.00299 0.00161 2.11485 D1 3.09523 -0.01095 -0.00671 -0.02916 -0.03398 3.06124 D2 1.02259 0.01357 0.00835 0.03560 0.04209 1.06468 D3 -1.09092 -0.00094 -0.00010 -0.00337 -0.00350 -1.09441 D4 -1.13296 0.01819 0.01086 0.04272 0.05261 -1.08035 D5 0.93719 -0.02103 -0.01344 -0.03517 -0.04789 0.88930 D6 3.02009 0.00483 0.00353 0.00874 0.01251 3.03260 D7 -2.99043 -0.01514 -0.00885 -0.02895 -0.03668 -3.02710 D8 1.21527 0.02153 0.01398 0.04676 0.05999 1.27526 D9 -0.85549 -0.00089 -0.00137 0.01046 0.00871 -0.84679 D10 -3.10662 -0.00096 -0.00055 -0.00786 -0.00837 -3.11499 D11 1.08383 0.00132 0.00102 0.00044 0.00139 1.08522 D12 -1.00107 -0.00099 -0.00076 -0.00455 -0.00528 -1.00635 D13 1.19526 0.00390 0.00239 0.04432 0.04665 1.24191 D14 -3.04437 -0.00175 -0.00107 0.01674 0.01598 -3.02839 D15 -0.96559 0.00142 0.00089 0.03505 0.03569 -0.92990 D16 -3.06157 -0.00258 -0.00152 -0.04149 -0.04278 -3.10435 D17 1.14524 0.00106 0.00066 -0.02156 -0.02096 1.12428 D18 -0.96932 -0.00191 -0.00113 -0.03606 -0.03736 -1.00668 D19 -2.93655 0.00197 0.00131 0.02674 0.02801 -2.90853 D20 -0.66831 -0.00145 -0.00098 0.01864 0.01749 -0.65082 D21 1.26649 0.00498 0.00311 0.04218 0.04549 1.31198 D22 2.90193 -0.00119 -0.00061 -0.02210 -0.02268 2.87925 D23 0.75186 0.00159 0.00103 -0.01579 -0.01458 0.73728 D24 -1.29030 0.00079 0.00040 -0.01384 -0.01347 -1.30377 D25 1.23505 0.00084 0.00065 -0.00007 0.00074 1.23579 D26 -0.87661 -0.00112 -0.00041 -0.00789 -0.00814 -0.88475 D27 -3.02427 0.00208 0.00143 0.02185 0.02305 -3.00122 D28 -1.84990 0.00095 0.00062 0.01032 0.01104 -1.83886 D29 2.32162 -0.00101 -0.00044 0.00250 0.00216 2.32378 D30 0.17396 0.00219 0.00140 0.03224 0.03335 0.20731 D31 -0.04501 0.00273 0.00182 0.03387 0.03549 -0.00952 D32 3.11745 0.00058 0.00029 0.00786 0.00823 3.12568 D33 3.04067 0.00217 0.00155 0.02349 0.02481 3.06548 D34 -0.08005 0.00002 0.00002 -0.00251 -0.00245 -0.08250 D35 3.12714 0.00012 0.00013 -0.00400 -0.00404 3.12309 D36 0.00174 -0.00059 -0.00033 -0.00981 -0.01017 -0.00843 D37 0.04023 0.00112 0.00070 0.00644 0.00711 0.04733 D38 -3.08517 0.00040 0.00024 0.00063 0.00098 -3.08419 D39 -3.05139 -0.00187 -0.00122 -0.02333 -0.02480 -3.07619 D40 0.07087 -0.00029 -0.00017 0.00070 0.00058 0.07145 D41 0.07904 -0.00217 -0.00139 -0.02668 -0.02828 0.05076 D42 -3.08189 -0.00059 -0.00033 -0.00266 -0.00290 -3.08478 D43 3.11986 -0.00009 -0.00006 0.00187 0.00179 3.12164 D44 -0.01745 -0.00056 -0.00036 -0.00186 -0.00227 -0.01972 D45 -0.01056 0.00025 0.00013 0.00527 0.00535 -0.00521 D46 3.13531 -0.00022 -0.00017 0.00154 0.00130 3.13661 D47 1.06916 0.00083 0.00049 0.09530 0.09575 1.16491 D48 3.09655 0.00206 0.00125 0.09851 0.09976 -3.08688 D49 -1.03397 0.00031 0.00029 0.08683 0.08708 -0.94689 D50 -3.09581 -0.00095 -0.00033 0.08192 0.08156 -3.01425 D51 -1.06842 0.00028 0.00043 0.08513 0.08557 -0.98286 D52 1.08424 -0.00146 -0.00053 0.07346 0.07289 1.15713 D53 -1.05724 0.00087 0.00007 0.09857 0.09868 -0.95856 D54 0.97015 0.00209 0.00083 0.10179 0.10269 1.07284 D55 3.12281 0.00035 -0.00014 0.09011 0.09001 -3.07036 D56 2.44001 -0.00400 -0.00233 -0.04777 -0.05002 2.38999 D57 0.29760 0.00330 0.00213 -0.01150 -0.00935 0.28825 D58 -1.75877 0.00346 0.00229 -0.00871 -0.00647 -1.76524 D59 -1.69482 -0.00380 -0.00239 -0.04667 -0.04903 -1.74385 D60 2.44596 0.00350 0.00207 -0.01041 -0.00836 2.43760 D61 0.38959 0.00366 0.00224 -0.00762 -0.00548 0.38411 D62 0.49918 -0.01002 -0.00609 -0.09008 -0.09625 0.40293 D63 -1.64323 -0.00272 -0.00164 -0.05381 -0.05558 -1.69881 D64 2.58359 -0.00256 -0.00147 -0.05102 -0.05270 2.53089 D65 -2.71152 -0.00073 -0.00047 0.02181 0.02123 -2.69030 D66 -0.52616 -0.00194 -0.00131 0.00336 0.00204 -0.52412 D67 1.50527 -0.00476 -0.00299 -0.00325 -0.00629 1.49898 D68 1.45521 0.00359 0.00229 0.02986 0.03214 1.48735 D69 -2.64261 0.00238 0.00145 0.01141 0.01295 -2.62966 D70 -0.61118 -0.00044 -0.00022 0.00480 0.00462 -0.60656 D71 -0.67897 0.00233 0.00152 0.03245 0.03387 -0.64510 D72 1.50639 0.00111 0.00068 0.01401 0.01468 1.52108 D73 -2.74537 -0.00170 -0.00100 0.00740 0.00635 -2.73902 D74 0.14135 -0.00143 -0.00080 0.00041 -0.00050 0.14085 D75 -2.00069 0.00206 0.00121 0.02853 0.02955 -1.97114 D76 2.24055 0.00476 0.00294 0.03408 0.03684 2.27739 D77 2.27972 -0.00468 -0.00278 -0.02399 -0.02672 2.25300 D78 0.13769 -0.00120 -0.00077 0.00413 0.00332 0.14101 D79 -1.90426 0.00150 0.00095 0.00968 0.01062 -1.89364 D80 -1.89921 -0.00719 -0.00438 -0.03774 -0.04211 -1.94133 D81 2.24194 -0.00370 -0.00237 -0.00962 -0.01207 2.22987 D82 0.19999 -0.00100 -0.00065 -0.00407 -0.00477 0.19522 D83 3.12185 -0.00034 -0.00023 0.00035 0.00009 3.12194 D84 -0.02652 0.00011 0.00008 0.00127 0.00131 -0.02521 D85 -0.02413 0.00012 0.00008 0.00413 0.00424 -0.01989 D86 3.11068 0.00057 0.00038 0.00505 0.00547 3.11615 D87 0.01217 -0.00009 -0.00002 -0.00659 -0.00663 0.00553 D88 -3.12266 -0.00052 -0.00031 -0.00745 -0.00780 -3.13046 D89 3.13815 0.00037 0.00029 -0.00143 -0.00109 3.13706 D90 0.00333 -0.00006 -0.00001 -0.00229 -0.00226 0.00107 Item Value Threshold Converged? Maximum Force 0.105422 0.002500 NO RMS Force 0.017826 0.001667 NO Maximum Displacement 0.352866 0.010000 NO RMS Displacement 0.072757 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.527199 0.000000 3 O 1.524373 2.444943 0.000000 4 O 1.527655 2.432260 2.465847 0.000000 5 O 7.282305 5.781559 8.067549 7.735792 0.000000 6 O 5.693880 4.394914 6.776574 6.268860 2.683538 7 O 4.337944 2.914295 4.960795 4.599338 3.532566 8 O 1.469086 2.515367 2.456039 2.487876 7.878672 9 O 6.614241 5.472232 7.404279 6.221618 4.198391 10 O 9.607451 8.558423 9.775606 9.246774 7.017323 11 N 6.551124 5.201388 6.993564 6.600338 3.423526 12 N 7.939975 6.818133 8.380568 7.569425 5.278713 13 C 2.602761 1.383799 3.790507 3.074429 4.830066 14 C 5.737469 4.269714 6.312297 6.020546 2.479059 15 C 3.885678 2.398246 4.767904 4.413510 3.400219 16 C 6.255134 4.791271 7.107342 6.523121 1.427008 17 C 5.162785 3.779391 6.212050 5.509872 2.462914 18 C 6.906763 5.690978 7.478366 6.654447 4.143141 19 C 8.583713 7.456929 8.812185 8.322114 5.862669 20 C 7.265494 5.954796 7.448631 7.407940 4.214547 21 C 8.241265 7.034772 8.337741 8.224343 5.377719 22 H 2.131142 3.299729 2.828576 0.932305 8.640018 23 H 2.149737 2.749884 0.935323 2.707061 8.086758 24 H 8.010225 6.500620 8.725187 8.389805 0.973723 25 H 6.542401 5.278291 7.684467 7.002606 2.667389 26 H 8.391762 7.356884 8.905467 7.861750 5.919362 27 H 2.919375 2.038362 4.231386 3.546069 5.076048 28 H 2.896208 2.043573 4.176799 2.783849 5.164821 29 H 6.016951 4.519349 6.426418 6.534165 2.454909 30 H 4.092554 2.611090 4.766168 4.941442 3.454174 31 H 6.837506 5.454689 7.768245 6.884132 2.045644 32 H 5.196321 3.989242 6.400631 5.269350 3.241029 33 H 7.240409 5.902765 7.304125 7.588014 4.205204 34 H 8.895090 7.720983 8.841573 8.945625 6.115836 6 7 8 9 10 6 O 0.000000 7 O 3.554870 0.000000 8 O 5.883042 5.379142 0.000000 9 O 5.008832 3.061639 7.660797 0.000000 10 O 8.798545 6.056626 10.945081 4.469965 0.000000 11 N 4.894787 2.335537 7.684707 2.299077 4.006225 12 N 6.763811 4.222555 9.176114 2.225555 2.246255 13 C 3.234568 2.437048 3.224974 4.671504 8.297505 14 C 3.557599 1.431338 6.707390 2.805956 5.442234 15 C 2.430135 1.429110 4.593178 3.974587 7.420716 16 C 2.506246 2.380418 6.975061 2.970533 6.356125 17 C 1.421090 2.331859 5.676312 3.657288 7.525539 18 C 5.421964 2.997713 8.059659 1.228269 3.513049 19 C 7.596576 4.865603 9.884884 3.499507 1.231531 20 C 5.944599 3.282460 8.468779 3.514532 3.523278 21 C 7.210410 4.445875 9.525040 4.005065 2.330359 22 H 7.086528 5.522780 2.720646 6.993352 9.956204 23 H 7.083295 4.805431 3.320471 7.136553 9.141837 24 H 3.641348 3.988131 8.703491 4.164507 6.465418 25 H 0.973574 4.229982 6.694592 5.133343 9.002195 26 H 7.281897 4.897415 9.611056 2.403913 2.443815 27 H 2.947737 3.358949 3.010351 5.457184 9.277760 28 H 3.716203 2.646664 3.612048 4.154008 7.986607 29 H 3.735573 2.051598 6.932499 3.868717 5.890728 30 H 2.530868 2.079353 4.674849 4.877065 7.940249 31 H 3.161878 3.001510 7.583034 2.366317 6.021332 32 H 2.059504 2.793013 5.679895 3.373896 7.626651 33 H 5.920775 3.436254 8.393635 4.369857 4.385918 34 H 8.027217 5.261296 10.197526 5.048351 2.620364 11 12 13 14 15 11 N 0.000000 12 N 2.335534 0.000000 13 C 4.720868 6.338489 0.000000 14 C 1.436076 3.665637 3.657165 0.000000 15 C 3.557553 5.490712 1.528302 2.291377 0.000000 16 C 2.578847 4.384468 3.785829 1.552801 2.439316 17 C 3.675339 5.445222 2.573147 2.428121 1.538948 18 C 1.375702 1.357550 5.090875 2.446061 4.182112 19 C 2.775874 1.361154 7.154810 4.211631 6.216938 20 C 1.370145 2.671605 5.716111 2.427626 4.534665 21 C 2.392690 2.361646 6.852294 3.690750 5.776402 22 H 7.479574 8.324546 3.939678 6.940305 5.324358 23 H 6.635447 7.895576 4.082568 6.124119 4.885882 24 H 3.256886 4.898386 5.601295 2.703836 4.144380 25 H 5.246443 6.939567 4.039104 4.029039 3.260366 26 H 3.214690 0.982415 6.817530 4.444043 6.099300 27 H 5.588700 7.259649 1.096154 4.400518 2.138376 28 H 4.700005 5.956124 1.096681 3.864667 2.151326 29 H 2.074660 4.406296 4.090051 1.099812 2.635185 30 H 4.015511 6.166273 2.151505 2.661972 1.100373 31 H 2.714008 3.950195 4.364018 2.212112 3.229165 32 H 4.061382 5.433376 2.651173 3.068953 2.166732 33 H 2.084339 3.718251 5.784432 2.604274 4.536809 34 H 3.337329 3.315320 7.657319 4.521310 6.571666 16 17 18 19 20 16 C 0.000000 17 C 1.548660 0.000000 18 C 3.100766 4.090247 0.000000 19 C 5.169184 6.332368 2.412125 0.000000 20 C 3.703667 4.842613 2.368774 2.379191 0.000000 21 C 4.865572 6.051905 2.779090 1.413823 1.353347 22 H 7.418366 6.372977 7.465984 9.083870 8.276601 23 H 7.086605 6.367648 7.104393 8.235440 6.978660 24 H 1.936391 3.280716 3.937501 5.372971 3.882834 25 H 2.692636 1.937951 5.636005 7.834693 6.342894 26 H 4.973731 5.951073 2.005722 2.016707 3.653918 27 H 4.215404 2.767257 5.967616 8.118299 6.615698 28 H 3.935002 2.822852 4.766663 6.906342 5.811606 29 H 2.130285 2.938947 3.341096 4.675968 2.490925 30 H 2.902382 2.170986 4.897137 6.720574 4.751942 31 H 1.092459 2.171829 2.746553 4.914295 3.947902 32 H 2.162969 1.097163 4.113980 6.493405 5.357371 33 H 3.925417 4.982236 3.309748 3.326855 1.046742 34 H 5.741483 6.931272 3.822859 2.139343 2.093943 21 22 23 24 25 21 C 0.000000 22 H 9.040272 0.000000 23 H 7.765311 3.106577 0.000000 24 H 4.907285 9.299486 8.660301 0.000000 25 H 7.549275 7.795160 7.984648 3.544488 0.000000 26 H 3.251002 8.557203 8.427637 5.543941 7.381991 27 H 7.802911 4.287234 4.716271 5.946146 3.723788 28 H 6.821181 3.602190 4.377206 5.856010 4.349068 29 H 3.842007 7.465061 6.247732 2.667366 4.281692 30 H 6.065109 5.839942 4.932844 4.235037 3.463181 31 H 4.900988 7.739210 7.714179 2.216563 3.079707 32 H 6.443670 6.067091 6.571046 3.946696 2.267506 33 H 2.068616 8.474039 6.857240 3.935938 6.398403 34 H 1.044134 9.749302 8.218712 5.604877 8.395364 26 27 28 29 30 26 H 0.000000 27 H 7.713922 0.000000 28 H 6.296778 1.780628 0.000000 29 H 5.273642 4.746264 4.540978 0.000000 30 H 6.872225 2.496532 3.054422 2.533603 0.000000 31 H 4.369578 4.804493 4.249235 3.003279 3.883911 32 H 5.771108 2.806703 2.486031 3.813379 3.046730 33 H 4.700563 6.631513 6.068836 2.209736 4.506477 34 H 4.129648 8.611464 7.697864 4.479123 6.741018 31 32 33 34 31 H 0.000000 32 H 2.268406 0.000000 33 H 4.409006 5.671645 0.000000 34 H 5.852908 7.396101 2.393431 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.094267 -1.099598 -0.063407 2 8 0 2.833029 -0.305878 -0.397509 3 8 0 4.265646 -2.127986 -1.175504 4 8 0 3.773182 -1.854726 1.225164 5 8 0 -1.672030 3.308686 -0.654017 6 8 0 0.879994 3.596518 0.124253 7 8 0 -0.037574 0.193135 -0.336346 8 8 0 5.306097 -0.278504 0.061025 9 8 0 -2.127035 0.002560 1.893332 10 8 0 -5.394664 -2.570008 0.254708 11 7 0 -2.361279 -0.034604 -0.393479 12 7 0 -3.768187 -1.231861 1.035473 13 6 0 2.241515 0.673681 0.380613 14 6 0 -1.266679 0.863065 -0.635048 15 6 0 0.972312 1.203069 -0.286156 16 6 0 -1.208904 2.211705 0.132430 17 6 0 0.293613 2.352013 0.480431 18 6 0 -2.710215 -0.394116 0.887751 19 6 0 -4.460045 -1.805296 0.013101 20 6 0 -3.020203 -0.604017 -1.451253 21 6 0 -4.045503 -1.473851 -1.297316 22 1 0 4.461826 -2.327527 1.639197 23 1 0 3.609193 -2.779764 -1.313653 24 1 0 -2.635433 3.192715 -0.734891 25 1 0 0.436642 4.276108 0.662252 26 1 0 -4.044103 -1.446585 1.953571 27 1 0 2.931183 1.515410 0.512543 28 1 0 1.984811 0.273853 1.369021 29 1 0 -1.248994 1.129377 -1.701983 30 1 0 1.220114 1.535926 -1.305284 31 1 0 -1.794766 2.190024 1.054254 32 1 0 0.416747 2.193593 1.559091 33 1 0 -2.711471 -0.362564 -2.421847 34 1 0 -4.522005 -1.899227 -2.123280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4220361 0.1418230 0.1174344 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1975.3314787629 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.68043643 A.U. after 13 cycles Convg = 0.4501D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.076489705 RMS 0.012312547 Step number 3 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00291 0.00982 0.01330 0.01333 Eigenvalues --- 0.01344 0.02002 0.02459 0.02466 0.02574 Eigenvalues --- 0.02629 0.02661 0.02667 0.02743 0.02808 Eigenvalues --- 0.02858 0.02990 0.03591 0.04182 0.04642 Eigenvalues --- 0.04997 0.05086 0.05154 0.05277 0.05406 Eigenvalues --- 0.05484 0.05513 0.05835 0.06008 0.06109 Eigenvalues --- 0.06267 0.07905 0.08876 0.10470 0.11620 Eigenvalues --- 0.13370 0.13943 0.14432 0.14714 0.15114 Eigenvalues --- 0.15373 0.15685 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16252 0.17177 0.19580 Eigenvalues --- 0.19931 0.21977 0.22100 0.22306 0.22369 Eigenvalues --- 0.23296 0.24561 0.24772 0.24954 0.25005 Eigenvalues --- 0.25609 0.25664 0.26911 0.27693 0.27910 Eigenvalues --- 0.33626 0.33942 0.34247 0.34258 0.34268 Eigenvalues --- 0.34636 0.37889 0.38201 0.41026 0.41468 Eigenvalues --- 0.41526 0.48450 0.48815 0.49411 0.50621 Eigenvalues --- 0.51320 0.51347 0.52954 0.55592 0.55948 Eigenvalues --- 0.60982 0.61845 0.63250 0.73073 0.77180 Eigenvalues --- 0.82666 0.93850 0.94277 0.96528 0.99837 Eigenvalues --- 1.021331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.754 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.00428 -2.00428 Cosine: 0.754 > 0.500 Length: 1.324 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.09934100 RMS(Int)= 0.00429421 Iteration 2 RMS(Cart)= 0.00706828 RMS(Int)= 0.00099529 Iteration 3 RMS(Cart)= 0.00004334 RMS(Int)= 0.00099494 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00099494 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88599 0.05903 0.06065 0.01893 0.07958 2.96557 R2 2.88065 0.07125 0.06989 0.01630 0.08619 2.96684 R3 2.88685 0.07649 0.07397 0.02283 0.09680 2.98365 R4 2.77617 0.01473 0.01710 -0.00965 0.00746 2.78362 R5 2.61500 0.03039 0.04363 0.01763 0.06126 2.67626 R6 1.76750 0.03739 0.03684 0.00578 0.04262 1.81013 R7 1.76180 0.03843 0.03643 0.01112 0.04756 1.80936 R8 2.69665 -0.00178 -0.00061 -0.01004 -0.01065 2.68601 R9 1.84007 -0.00359 -0.00706 0.00141 -0.00565 1.83442 R10 2.68547 -0.00512 -0.00759 -0.01246 -0.02005 2.66542 R11 1.83979 -0.00374 -0.00723 0.00085 -0.00638 1.83341 R12 2.70484 -0.00418 -0.00726 -0.01149 -0.01915 2.68569 R13 2.70063 -0.00003 -0.00565 0.00579 0.00015 2.70078 R14 2.32109 -0.00222 -0.00734 -0.00535 -0.01269 2.30841 R15 2.32726 -0.00109 -0.00485 -0.00890 -0.01375 2.31351 R16 2.71379 0.00786 0.01212 0.01596 0.02808 2.74187 R17 2.59970 0.02082 0.03087 0.00805 0.03892 2.63861 R18 2.58920 0.01601 0.02024 0.00155 0.02160 2.61080 R19 2.56540 0.02602 0.03269 0.00156 0.03445 2.59984 R20 2.57221 0.03551 0.04553 0.01038 0.05610 2.62831 R21 1.85650 0.02953 0.03586 0.00559 0.04145 1.89794 R22 2.88807 -0.00835 -0.02801 0.00035 -0.02767 2.86041 R23 2.07143 0.00070 0.00064 0.00054 0.00118 2.07261 R24 2.07243 0.00062 0.00101 -0.00219 -0.00118 2.07125 R25 2.93437 -0.00017 -0.00312 0.00935 0.00626 2.94063 R26 2.07834 -0.00031 -0.00073 0.00023 -0.00050 2.07785 R27 2.90819 -0.00267 -0.00804 0.00451 -0.00352 2.90467 R28 2.07940 0.00085 0.00339 -0.00295 0.00044 2.07984 R29 2.92654 0.00089 0.00539 0.00925 0.01494 2.94148 R30 2.06445 -0.00007 0.00036 -0.00338 -0.00302 2.06143 R31 2.07334 0.00131 0.00321 0.00093 0.00415 2.07748 R32 2.67174 0.03143 0.04668 0.00688 0.05354 2.72528 R33 2.55745 0.00134 -0.00331 -0.00400 -0.00750 2.54995 R34 1.97806 0.02943 0.04496 0.00332 0.04829 2.02634 R35 1.97313 0.02865 0.04368 0.00457 0.04825 2.02137 A1 1.85862 -0.01265 -0.07120 0.01162 -0.06394 1.79468 A2 1.84196 -0.01495 -0.07828 0.01050 -0.07196 1.77000 A3 1.99246 0.01024 0.06209 -0.00038 0.06336 2.05583 A4 1.88129 -0.00010 -0.02775 0.01112 -0.02324 1.85804 A5 1.92422 0.00631 0.04246 -0.00844 0.03452 1.95874 A6 1.95865 0.00898 0.06394 -0.02148 0.04307 2.00172 A7 2.21168 -0.00620 -0.03126 -0.02384 -0.05510 2.15657 A8 2.09320 -0.00249 -0.03234 -0.04084 -0.07318 2.02002 A9 2.06011 -0.00725 -0.06219 -0.01615 -0.07834 1.98177 A10 1.84972 0.00340 0.01560 0.00486 0.02046 1.87018 A11 1.85969 0.00431 0.02265 0.00010 0.02275 1.88244 A12 1.85811 -0.00332 -0.01410 0.02345 0.00815 1.86626 A13 2.10988 -0.00862 -0.02390 0.00220 -0.02183 2.08805 A14 2.09033 -0.00044 0.00147 -0.00070 0.00054 2.09087 A15 2.08107 0.00902 0.02162 -0.00300 0.01816 2.09922 A16 2.18262 0.01124 0.04590 0.00173 0.04801 2.23064 A17 2.04367 -0.00729 -0.03118 0.00027 -0.03111 2.01256 A18 2.05680 -0.00395 -0.01478 -0.00206 -0.01705 2.03975 A19 1.93357 -0.00491 -0.02861 0.00482 -0.02386 1.90971 A20 1.92017 0.00130 -0.00575 0.00847 0.00277 1.92294 A21 1.92706 0.00138 0.00187 -0.01282 -0.01093 1.91613 A22 1.88496 0.00105 0.00659 0.00732 0.01367 1.89863 A23 1.90192 0.00145 0.01755 -0.01062 0.00663 1.90855 A24 1.89521 -0.00018 0.00969 0.00309 0.01250 1.90772 A25 1.90377 0.00009 -0.00122 -0.00435 -0.00461 1.89915 A26 1.84566 0.00267 0.02325 0.00128 0.02378 1.86943 A27 1.87756 0.00136 0.04724 -0.01210 0.03450 1.91206 A28 2.08073 -0.00322 -0.02423 0.00207 -0.02229 2.05844 A29 1.90372 -0.00206 -0.04284 0.01460 -0.02868 1.87504 A30 1.84271 0.00172 0.00940 -0.00364 0.00365 1.84636 A31 1.93626 -0.00294 -0.01876 0.00415 -0.01448 1.92178 A32 1.80642 0.00299 0.02093 0.00206 0.02252 1.82894 A33 1.91812 0.00058 0.01216 -0.00368 0.00892 1.92703 A34 1.99055 -0.00147 -0.01214 0.00501 -0.00691 1.98363 A35 1.89846 0.00211 0.01374 -0.00517 0.00831 1.90677 A36 1.91222 -0.00127 -0.01550 -0.00230 -0.01778 1.89443 A37 1.96404 0.00050 -0.00897 0.00291 -0.00739 1.95666 A38 1.94880 -0.00296 -0.03944 0.00718 -0.03226 1.91655 A39 1.88204 0.00346 0.06283 -0.02616 0.03714 1.91918 A40 1.79861 -0.00137 -0.00900 0.00712 -0.00259 1.79602 A41 1.96045 -0.00107 -0.01826 0.00379 -0.01407 1.94637 A42 1.90973 0.00114 0.00852 0.00753 0.01613 1.92586 A43 1.92515 -0.00170 -0.02867 -0.00605 -0.03443 1.89072 A44 2.00794 0.00158 -0.00680 0.00904 0.00123 2.00917 A45 1.90345 0.00258 0.04856 -0.01621 0.03249 1.93594 A46 1.82172 -0.00175 -0.00408 -0.00172 -0.00622 1.81550 A47 1.90967 -0.00010 -0.00464 0.01209 0.00737 1.91704 A48 1.89307 -0.00084 -0.00661 0.00440 -0.00220 1.89088 A49 2.16235 -0.00520 -0.00668 0.00429 -0.00273 2.15962 A50 2.07171 0.01974 0.04935 -0.00379 0.04523 2.11694 A51 2.04911 -0.01455 -0.04244 -0.00015 -0.04262 2.00648 A52 2.09438 0.00504 0.00976 -0.00080 0.00885 2.10322 A53 2.15307 0.01007 0.03554 0.00341 0.03884 2.19190 A54 2.03574 -0.01511 -0.04530 -0.00261 -0.04770 1.98805 A55 2.14556 0.00311 -0.00034 0.00699 0.00632 2.15188 A56 2.06934 -0.01040 -0.04781 -0.00697 -0.05463 2.01471 A57 2.06824 0.00730 0.04824 -0.00004 0.04835 2.11659 A58 2.06944 0.00631 0.02041 -0.00134 0.01889 2.08834 A59 2.09888 -0.00524 -0.02270 -0.00191 -0.02454 2.07434 A60 2.11485 -0.00107 0.00230 0.00320 0.00557 2.12041 D1 3.06124 -0.00539 -0.04860 0.01528 -0.02829 3.03295 D2 1.06468 0.00702 0.06019 -0.00717 0.04802 1.11270 D3 -1.09441 -0.00000 -0.00500 0.01266 0.00762 -1.08680 D4 -1.08035 0.01115 0.07524 0.00366 0.07622 -1.00413 D5 0.88930 -0.01199 -0.06848 0.02627 -0.04000 0.84930 D6 3.03260 0.00293 0.01790 0.00174 0.02009 3.05269 D7 -3.02710 -0.00805 -0.05245 0.03335 -0.01605 -3.04316 D8 1.27526 0.01345 0.08579 0.01023 0.09367 1.36893 D9 -0.84679 -0.00001 0.01245 0.02673 0.03848 -0.80831 D10 -3.11499 -0.00027 -0.01197 0.01352 0.00148 -3.11351 D11 1.08522 0.00070 0.00199 -0.00405 -0.00219 1.08303 D12 -1.00635 -0.00078 -0.00755 -0.00516 -0.01252 -1.01887 D13 1.24191 0.00268 0.06670 0.03970 0.10635 1.34826 D14 -3.02839 -0.00065 0.02285 0.05513 0.07855 -2.94984 D15 -0.92990 0.00120 0.05104 0.05183 0.10236 -0.82754 D16 -3.10435 -0.00210 -0.06117 -0.06377 -0.12442 3.05442 D17 1.12428 0.00034 -0.02998 -0.06318 -0.09312 1.03116 D18 -1.00668 -0.00165 -0.05343 -0.06281 -0.11681 -1.12349 D19 -2.90853 0.00154 0.04006 0.04658 0.08659 -2.82194 D20 -0.65082 -0.00059 0.02501 0.04720 0.07198 -0.57884 D21 1.31198 0.00317 0.06505 0.03838 0.10402 1.41600 D22 2.87925 -0.00061 -0.03244 -0.02160 -0.05410 2.82514 D23 0.73728 0.00089 -0.02084 -0.03104 -0.05168 0.68560 D24 -1.30377 0.00051 -0.01926 -0.02780 -0.04729 -1.35106 D25 1.23579 0.00041 0.00106 -0.03520 -0.03377 1.20201 D26 -0.88475 -0.00091 -0.01164 -0.03473 -0.04561 -0.93036 D27 -3.00122 0.00092 0.03296 -0.04391 -0.01128 -3.01250 D28 -1.83886 0.00069 0.01579 -0.00888 0.00674 -1.83212 D29 2.32378 -0.00063 0.00309 -0.00841 -0.00509 2.31869 D30 0.20731 0.00121 0.04769 -0.01759 0.02924 0.23655 D31 -0.00952 0.00138 0.05075 -0.01719 0.03346 0.02394 D32 3.12568 0.00095 0.01177 0.04651 0.05796 -3.09955 D33 3.06548 0.00075 0.03548 -0.04328 -0.00792 3.05755 D34 -0.08250 0.00031 -0.00350 0.02041 0.01657 -0.06593 D35 3.12309 -0.00028 -0.00578 -0.02659 -0.03324 3.08985 D36 -0.00843 -0.00066 -0.01454 -0.02454 -0.03942 -0.04784 D37 0.04733 0.00067 0.01016 -0.00091 0.00908 0.05641 D38 -3.08419 0.00029 0.00141 0.00115 0.00291 -3.08128 D39 -3.07619 -0.00102 -0.03546 0.03155 -0.00414 -3.08033 D40 0.07145 -0.00052 0.00083 -0.02875 -0.02780 0.04364 D41 0.05076 -0.00125 -0.04044 0.02655 -0.01388 0.03689 D42 -3.08478 -0.00076 -0.00414 -0.03375 -0.03754 -3.12233 D43 3.12164 -0.00001 0.00255 0.00480 0.00768 3.12933 D44 -0.01972 -0.00020 -0.00325 0.01607 0.01316 -0.00656 D45 -0.00521 0.00025 0.00765 0.00982 0.01765 0.01244 D46 3.13661 0.00006 0.00185 0.02109 0.02312 -3.12345 D47 1.16491 0.00010 0.13693 -0.11176 0.02533 1.19024 D48 -3.08688 0.00092 0.14265 -0.10303 0.03953 -3.04734 D49 -0.94689 -0.00015 0.12453 -0.10643 0.01802 -0.92887 D50 -3.01425 -0.00060 0.11663 -0.09384 0.02285 -2.99140 D51 -0.98286 0.00022 0.12236 -0.08511 0.03705 -0.94580 D52 1.15713 -0.00085 0.10424 -0.08851 0.01554 1.17267 D53 -0.95856 0.00056 0.14111 -0.09188 0.04951 -0.90905 D54 1.07284 0.00139 0.14684 -0.08316 0.06372 1.13656 D55 -3.07036 0.00031 0.12872 -0.08655 0.04220 -3.02816 D56 2.38999 -0.00248 -0.07153 -0.02820 -0.09975 2.29024 D57 0.28825 0.00166 -0.01337 -0.04269 -0.05623 0.23202 D58 -1.76524 0.00163 -0.00926 -0.05756 -0.06704 -1.83228 D59 -1.74385 -0.00235 -0.07012 -0.03151 -0.10166 -1.84551 D60 2.43760 0.00179 -0.01195 -0.04599 -0.05814 2.37946 D61 0.38411 0.00176 -0.00784 -0.06086 -0.06895 0.31516 D62 0.40293 -0.00590 -0.13764 -0.01358 -0.15132 0.25161 D63 -1.69881 -0.00175 -0.07948 -0.02806 -0.10780 -1.80661 D64 2.53089 -0.00179 -0.07536 -0.04293 -0.11861 2.41227 D65 -2.69030 -0.00052 0.03035 0.00424 0.03425 -2.65605 D66 -0.52412 -0.00065 0.00292 0.01067 0.01360 -0.51051 D67 1.49898 -0.00257 -0.00899 0.02038 0.01118 1.51016 D68 1.48735 0.00191 0.04595 -0.00491 0.04092 1.52827 D69 -2.62966 0.00177 0.01852 0.00152 0.02028 -2.60938 D70 -0.60656 -0.00015 0.00660 0.01123 0.01786 -0.58871 D71 -0.64510 0.00115 0.04843 0.00003 0.04803 -0.59707 D72 1.52108 0.00101 0.02100 0.00646 0.02738 1.54846 D73 -2.73902 -0.00091 0.00908 0.01617 0.02497 -2.71405 D74 0.14085 -0.00122 -0.00071 0.00592 0.00492 0.14577 D75 -1.97114 0.00121 0.04225 0.00944 0.05108 -1.92006 D76 2.27739 0.00259 0.05269 -0.00557 0.04673 2.32413 D77 2.25300 -0.00296 -0.03821 0.01733 -0.02099 2.23201 D78 0.14101 -0.00053 0.00475 0.02084 0.02517 0.16618 D79 -1.89364 0.00084 0.01518 0.00584 0.02083 -1.87281 D80 -1.94133 -0.00441 -0.06022 0.02907 -0.03120 -1.97253 D81 2.22987 -0.00198 -0.01726 0.03259 0.01496 2.24483 D82 0.19522 -0.00060 -0.00683 0.01758 0.01061 0.20583 D83 3.12194 -0.00005 0.00013 0.01638 0.01684 3.13877 D84 -0.02521 0.00012 0.00188 0.00617 0.00819 -0.01702 D85 -0.01989 0.00015 0.00606 0.00468 0.01103 -0.00886 D86 3.11615 0.00032 0.00782 -0.00553 0.00238 3.11853 D87 0.00553 -0.00020 -0.00949 -0.01193 -0.02169 -0.01616 D88 -3.13046 -0.00036 -0.01115 -0.00161 -0.01270 3.14003 D89 3.13706 0.00008 -0.00156 -0.01402 -0.01574 3.12131 D90 0.00107 -0.00008 -0.00323 -0.00370 -0.00676 -0.00569 Item Value Threshold Converged? Maximum Force 0.076490 0.002500 NO RMS Force 0.012313 0.001667 NO Maximum Displacement 0.417238 0.010000 NO RMS Displacement 0.103291 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.569312 0.000000 3 O 1.569985 2.453895 0.000000 4 O 1.578879 2.436437 2.522352 0.000000 5 O 7.243942 5.711013 8.006979 7.613790 0.000000 6 O 5.668885 4.351372 6.740551 6.221878 2.644522 7 O 4.350859 2.895424 4.953910 4.481580 3.497511 8 O 1.473031 2.605397 2.526727 2.570146 7.899163 9 O 6.463701 5.338924 7.294966 5.903355 4.248420 10 O 9.520209 8.493250 9.706306 8.892980 7.167690 11 N 6.550061 5.181353 6.995577 6.404479 3.459882 12 N 7.815489 6.712225 8.280262 7.213249 5.385285 13 C 2.631691 1.416217 3.823898 3.045175 4.765915 14 C 5.749066 4.251030 6.310319 5.882980 2.471164 15 C 3.904826 2.392117 4.777954 4.348158 3.344905 16 C 6.272992 4.786791 7.116404 6.434113 1.421373 17 C 5.173385 3.778480 6.222360 5.451559 2.437788 18 C 6.811599 5.602177 7.412134 6.355463 4.212252 19 C 8.534726 7.418789 8.775143 8.020523 6.004954 20 C 7.301182 5.963975 7.478667 7.223412 4.261687 21 C 8.239040 7.016601 8.337283 7.980477 5.449742 22 H 2.148835 3.314483 2.880489 0.957472 8.540386 23 H 2.165300 2.667889 0.957878 2.689265 7.914115 24 H 8.023137 6.481323 8.725352 8.304165 0.970733 25 H 6.561581 5.271616 7.680910 7.019241 2.568923 26 H 8.210585 7.216627 8.759065 7.443075 6.058491 27 H 2.931682 2.068832 4.269634 3.542540 5.025214 28 H 2.899578 2.063473 4.182364 2.707568 5.127993 29 H 6.111535 4.572476 6.489207 6.470784 2.422381 30 H 4.114004 2.590722 4.773374 4.894098 3.379877 31 H 6.871954 5.474157 7.799370 6.809955 2.066136 32 H 5.210108 4.008831 6.426536 5.222568 3.235843 33 H 7.296614 5.912772 7.348707 7.439107 4.172846 34 H 8.938296 7.742032 8.880273 8.740072 6.201128 6 7 8 9 10 6 O 0.000000 7 O 3.532173 0.000000 8 O 5.920755 5.433678 0.000000 9 O 4.910919 3.027100 7.493789 0.000000 10 O 8.820485 6.061586 10.868036 4.535039 0.000000 11 N 4.883118 2.335603 7.718283 2.310066 4.045254 12 N 6.735042 4.193714 9.055116 2.265116 2.271991 13 C 3.202305 2.412744 3.300817 4.469908 8.194170 14 C 3.546092 1.421205 6.768857 2.803080 5.494860 15 C 2.390759 1.429190 4.666192 3.862449 7.416857 16 C 2.505233 2.396388 7.037520 2.960071 6.408767 17 C 1.410478 2.350922 5.729261 3.551545 7.529846 18 C 5.368430 2.977265 7.969381 1.221555 3.569557 19 C 7.629933 4.884909 9.854730 3.575307 1.224255 20 C 5.964788 3.289203 8.554058 3.542737 3.558948 21 C 7.223053 4.441901 9.562154 4.048216 2.373499 22 H 7.057180 5.430100 2.752847 6.678853 9.584441 23 H 6.947828 4.685058 3.378669 6.951205 8.984831 24 H 3.590849 4.015805 8.760706 4.304573 6.718617 25 H 0.970199 4.220641 6.771096 5.084800 9.029228 26 H 7.250304 4.868338 9.416577 2.443692 2.471363 27 H 2.926797 3.346071 3.081505 5.227447 9.176105 28 H 3.742504 2.602584 3.650807 3.901016 7.780086 29 H 3.786610 2.067566 7.105044 3.860935 5.921855 30 H 2.450061 2.085922 4.766841 4.806116 8.013600 31 H 3.181575 3.037318 7.646627 2.381713 6.032808 32 H 2.074952 2.825140 5.712786 3.217127 7.569505 33 H 5.905618 3.412070 8.513118 4.382822 4.471787 34 H 8.072048 5.283862 10.288889 5.117275 2.671439 11 12 13 14 15 11 N 0.000000 12 N 2.337487 0.000000 13 C 4.664759 6.187333 0.000000 14 C 1.450937 3.680891 3.623249 0.000000 15 C 3.554623 5.435010 1.513661 2.290259 0.000000 16 C 2.577302 4.404099 3.764235 1.556113 2.438199 17 C 3.665181 5.403034 2.553574 2.434390 1.537088 18 C 1.396295 1.375778 4.945578 2.461396 4.120101 19 C 2.823044 1.390839 7.080322 4.272368 6.231030 20 C 1.381575 2.675232 5.697913 2.450776 4.566235 21 C 2.403385 2.374855 6.802263 3.711932 5.789069 22 H 7.299507 7.962578 3.922805 6.825009 5.279050 23 H 6.527567 7.706518 4.020232 6.005038 4.789248 24 H 3.371412 5.108646 5.572330 2.758246 4.132701 25 H 5.218533 6.932632 4.050350 3.996725 3.235495 26 H 3.233932 1.004348 6.629386 4.472336 6.027864 27 H 5.542504 7.102536 1.096780 4.383439 2.136171 28 H 4.581449 5.720728 1.096056 3.800673 2.142901 29 H 2.066417 4.402113 4.145756 1.099549 2.714728 30 H 4.068250 6.172909 2.144993 2.694451 1.100606 31 H 2.673636 3.948756 4.356092 2.203812 3.240662 32 H 4.018780 5.337367 2.635255 3.064916 2.172134 33 H 2.081121 3.745717 5.772360 2.580114 4.551574 34 H 3.373805 3.352107 7.650911 4.565312 6.621329 16 17 18 19 20 16 C 0.000000 17 C 1.556564 0.000000 18 C 3.099783 4.028036 0.000000 19 C 5.228234 6.352443 2.484572 0.000000 20 C 3.713025 4.861735 2.409064 2.413747 0.000000 21 C 4.877871 6.057594 2.828105 1.442155 1.349375 22 H 7.348749 6.330459 7.172314 8.774837 8.106485 23 H 6.983790 6.275203 6.948042 8.101846 6.893081 24 H 1.943322 3.266188 4.102667 5.613086 4.003380 25 H 2.666884 1.941629 5.599841 7.867704 6.326499 26 H 5.011530 5.901888 2.020638 2.050806 3.679445 27 H 4.197669 2.741825 5.813149 8.049308 6.619700 28 H 3.922339 2.836267 4.549712 6.736250 5.713535 29 H 2.135791 3.004079 3.347139 4.710720 2.485575 30 H 2.902713 2.156378 4.893021 6.806677 4.853906 31 H 1.090861 2.189404 2.723181 4.931539 3.904618 32 H 2.169867 1.099358 3.999993 6.458674 5.339956 33 H 3.885837 4.975046 3.347454 3.401367 1.072293 34 H 5.774876 6.969762 3.897562 2.170884 2.114930 21 22 23 24 25 21 C 0.000000 22 H 8.802286 0.000000 23 H 7.658722 3.123470 0.000000 24 H 5.064157 9.235019 8.553247 0.000000 25 H 7.535426 7.833937 7.879087 3.412867 0.000000 26 H 3.286929 8.119646 8.203322 5.792328 7.391029 27 H 7.770654 4.286209 4.671338 5.915055 3.743257 28 H 6.680306 3.540412 4.284792 5.845061 4.443340 29 H 3.833536 7.426006 6.178408 2.663694 4.268439 30 H 6.152455 5.813021 4.838012 4.212072 3.368965 31 H 4.861790 7.681391 7.636648 2.225136 3.100542 32 H 6.405320 6.029944 6.502425 3.940877 2.345020 33 H 2.114903 8.346392 6.784197 3.964268 6.326701 34 H 1.069665 9.548847 8.150410 5.765979 8.402148 26 27 28 29 30 26 H 0.000000 27 H 7.509169 0.000000 28 H 6.020233 1.788595 0.000000 29 H 5.288361 4.838257 4.551165 0.000000 30 H 6.862669 2.508537 3.049703 2.666273 0.000000 31 H 4.399135 4.788203 4.255718 2.972803 3.890771 32 H 5.658464 2.761035 2.515885 3.860254 3.038180 33 H 4.749488 6.648925 5.984566 2.146686 4.590372 34 H 4.187183 8.628879 7.595795 4.490275 6.868808 31 32 33 34 31 H 0.000000 32 H 2.291654 0.000000 33 H 4.325134 5.640211 0.000000 34 H 5.830334 7.391572 2.464760 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.074676 -1.110852 -0.064922 2 8 0 2.804373 -0.275717 -0.454309 3 8 0 4.246863 -2.075764 -1.291359 4 8 0 3.518252 -1.990923 1.121976 5 8 0 -1.579929 3.378681 -0.651639 6 8 0 0.910586 3.584602 0.213480 7 8 0 -0.043779 0.244627 -0.426835 8 8 0 5.312791 -0.374573 0.242946 9 8 0 -1.991864 -0.011096 1.875968 10 8 0 -5.310397 -2.667876 0.296273 11 7 0 -2.368336 0.019011 -0.403015 12 7 0 -3.660608 -1.292569 1.036997 13 6 0 2.180306 0.651708 0.415227 14 6 0 -1.267458 0.927383 -0.664062 15 6 0 0.966005 1.243438 -0.267781 16 6 0 -1.213141 2.257652 0.141496 17 6 0 0.287984 2.361775 0.539837 18 6 0 -2.628961 -0.391879 0.905757 19 6 0 -4.426154 -1.865190 0.026810 20 6 0 -3.068835 -0.532055 -1.458657 21 6 0 -4.065210 -1.427951 -1.299219 22 1 0 4.189956 -2.518821 1.554283 23 1 0 3.495283 -2.635865 -1.488708 24 1 0 -2.547461 3.369755 -0.729892 25 1 0 0.427032 4.294384 0.664780 26 1 0 -3.863911 -1.578465 1.978086 27 1 0 2.875168 1.462669 0.665096 28 1 0 1.868415 0.145247 1.335857 29 1 0 -1.326145 1.220563 -1.722178 30 1 0 1.262212 1.649151 -1.247063 31 1 0 -1.839797 2.211330 1.033199 32 1 0 0.375891 2.151234 1.615259 33 1 0 -2.766831 -0.203050 -2.433522 34 1 0 -4.589719 -1.835413 -2.137699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4096083 0.1451518 0.1190268 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1970.3591099325 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.71485073 A.U. after 13 cycles Convg = 0.7630D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033098830 RMS 0.004633206 Step number 4 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00289 0.00922 0.01304 0.01335 Eigenvalues --- 0.01343 0.02018 0.02458 0.02460 0.02584 Eigenvalues --- 0.02639 0.02668 0.02669 0.02740 0.02812 Eigenvalues --- 0.02858 0.02980 0.03664 0.04264 0.04841 Eigenvalues --- 0.04995 0.05251 0.05273 0.05316 0.05393 Eigenvalues --- 0.05502 0.05513 0.05862 0.05927 0.06150 Eigenvalues --- 0.06279 0.07790 0.08629 0.10270 0.11534 Eigenvalues --- 0.13261 0.13846 0.14311 0.14508 0.14770 Eigenvalues --- 0.15589 0.15975 0.15997 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.16789 0.17337 0.19529 Eigenvalues --- 0.19752 0.21499 0.22069 0.22167 0.22353 Eigenvalues --- 0.23236 0.24402 0.24692 0.24885 0.25012 Eigenvalues --- 0.25594 0.25620 0.26971 0.27688 0.28026 Eigenvalues --- 0.33626 0.33942 0.34247 0.34259 0.34268 Eigenvalues --- 0.34642 0.37900 0.38304 0.41124 0.41473 Eigenvalues --- 0.41532 0.48445 0.48681 0.49169 0.50452 Eigenvalues --- 0.51319 0.51369 0.52479 0.55377 0.55929 Eigenvalues --- 0.61003 0.61361 0.63387 0.71030 0.77171 Eigenvalues --- 0.82451 0.93858 0.94217 0.96386 0.99840 Eigenvalues --- 1.024791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.766 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.56274 -0.56274 Cosine: 0.766 > 0.500 Length: 1.303 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.08673679 RMS(Int)= 0.00342729 Iteration 2 RMS(Cart)= 0.00541672 RMS(Int)= 0.00046711 Iteration 3 RMS(Cart)= 0.00001913 RMS(Int)= 0.00046693 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96557 0.02410 0.04478 0.00977 0.05455 3.02012 R2 2.96684 0.02890 0.04850 0.01061 0.05911 3.02595 R3 2.98365 0.03310 0.05447 0.01476 0.06923 3.05288 R4 2.78362 0.00264 0.00420 -0.00320 0.00099 2.78462 R5 2.67626 0.01195 0.03447 0.00639 0.04086 2.71712 R6 1.81013 0.01258 0.02399 0.00125 0.02523 1.83536 R7 1.80936 0.01265 0.02676 0.00078 0.02754 1.83690 R8 2.68601 0.00007 -0.00599 0.00228 -0.00371 2.68229 R9 1.83442 -0.00095 -0.00318 0.00061 -0.00257 1.83185 R10 2.66542 -0.00059 -0.01129 0.00375 -0.00753 2.65789 R11 1.83341 -0.00045 -0.00359 0.00226 -0.00133 1.83208 R12 2.68569 -0.00295 -0.01078 -0.00571 -0.01670 2.66899 R13 2.70078 -0.00062 0.00009 -0.00151 -0.00139 2.69939 R14 2.30841 -0.00022 -0.00714 0.00047 -0.00667 2.30173 R15 2.31351 -0.00199 -0.00774 -0.00308 -0.01082 2.30269 R16 2.74187 0.00146 0.01580 -0.00382 0.01199 2.75386 R17 2.63861 0.00562 0.02190 -0.00316 0.01889 2.65751 R18 2.61080 0.00408 0.01215 -0.00320 0.00889 2.61968 R19 2.59984 0.00751 0.01938 -0.00237 0.01726 2.61710 R20 2.62831 0.01298 0.03157 0.00409 0.03575 2.66406 R21 1.89794 0.00855 0.02332 -0.00250 0.02083 1.91877 R22 2.86041 -0.00079 -0.01557 0.01067 -0.00490 2.85551 R23 2.07261 -0.00040 0.00067 -0.00290 -0.00224 2.07037 R24 2.07125 0.00013 -0.00066 -0.00042 -0.00108 2.07016 R25 2.94063 0.00010 0.00352 0.00132 0.00483 2.94546 R26 2.07785 -0.00003 -0.00028 0.00034 0.00006 2.07791 R27 2.90467 0.00024 -0.00198 0.00518 0.00321 2.90788 R28 2.07984 0.00008 0.00025 -0.00095 -0.00070 2.07914 R29 2.94148 -0.00043 0.00841 -0.00496 0.00360 2.94508 R30 2.06143 0.00094 -0.00170 0.00425 0.00255 2.06398 R31 2.07748 0.00026 0.00233 -0.00073 0.00161 2.07909 R32 2.72528 0.01017 0.03013 0.00049 0.03044 2.75571 R33 2.54995 0.00080 -0.00422 0.00095 -0.00352 2.54643 R34 2.02634 0.00885 0.02717 -0.00233 0.02485 2.05119 R35 2.02137 0.00852 0.02715 -0.00253 0.02462 2.04599 A1 1.79468 -0.00409 -0.03598 0.00447 -0.03289 1.76179 A2 1.77000 -0.00312 -0.04050 0.01726 -0.02464 1.74536 A3 2.05583 0.00238 0.03566 -0.00905 0.02713 2.08296 A4 1.85804 0.00018 -0.01308 0.00636 -0.00898 1.84906 A5 1.95874 0.00183 0.01942 -0.00482 0.01485 1.97359 A6 2.00172 0.00181 0.02424 -0.01021 0.01424 2.01597 A7 2.15657 -0.00476 -0.03101 -0.01845 -0.04946 2.10711 A8 2.02002 -0.00258 -0.04118 -0.01962 -0.06080 1.95922 A9 1.98177 -0.00238 -0.04409 -0.00186 -0.04595 1.93582 A10 1.87018 0.00126 0.01151 0.00145 0.01296 1.88314 A11 1.88244 0.00162 0.01280 0.00206 0.01486 1.89730 A12 1.86626 -0.00088 0.00458 0.00809 0.01144 1.87770 A13 2.08805 -0.00498 -0.01229 -0.01297 -0.02555 2.06249 A14 2.09087 0.00130 0.00031 0.00958 0.00940 2.10027 A15 2.09922 0.00365 0.01022 0.00285 0.01305 2.11228 A16 2.23064 0.00291 0.02702 -0.00566 0.02190 2.25254 A17 2.01256 -0.00173 -0.01751 0.00554 -0.01226 2.00030 A18 2.03975 -0.00118 -0.00960 0.00010 -0.00977 2.02998 A19 1.90971 -0.00159 -0.01342 -0.00095 -0.01441 1.89530 A20 1.92294 -0.00017 0.00156 -0.01425 -0.01265 1.91029 A21 1.91613 0.00052 -0.00615 0.00424 -0.00189 1.91425 A22 1.89863 0.00044 0.00769 -0.00088 0.00661 1.90525 A23 1.90855 0.00088 0.00373 0.00939 0.01291 1.92146 A24 1.90772 -0.00007 0.00704 0.00258 0.00938 1.91710 A25 1.89915 0.00038 -0.00260 -0.00614 -0.00815 1.89100 A26 1.86943 0.00121 0.01338 0.00143 0.01364 1.88307 A27 1.91206 0.00032 0.01942 0.00633 0.02522 1.93728 A28 2.05844 -0.00278 -0.01254 -0.02122 -0.03356 2.02488 A29 1.87504 -0.00039 -0.01614 0.00401 -0.01216 1.86288 A30 1.84636 0.00141 0.00206 0.01774 0.01869 1.86505 A31 1.92178 -0.00100 -0.00815 -0.00262 -0.01062 1.91116 A32 1.82894 0.00079 0.01267 -0.00025 0.01189 1.84082 A33 1.92703 0.00011 0.00502 -0.00444 0.00090 1.92794 A34 1.98363 -0.00039 -0.00389 0.00122 -0.00237 1.98126 A35 1.90677 0.00098 0.00468 0.00763 0.01212 1.91889 A36 1.89443 -0.00050 -0.01001 -0.00216 -0.01211 1.88232 A37 1.95666 0.00044 -0.00416 0.00748 0.00292 1.95958 A38 1.91655 -0.00078 -0.01815 0.00553 -0.01236 1.90419 A39 1.91918 0.00108 0.02090 -0.00072 0.02024 1.93942 A40 1.79602 -0.00057 -0.00146 0.00256 0.00054 1.79656 A41 1.94637 -0.00041 -0.00792 -0.00424 -0.01180 1.93457 A42 1.92586 0.00010 0.00908 -0.01062 -0.00150 1.92436 A43 1.89072 0.00028 -0.01938 0.01204 -0.00693 1.88378 A44 2.00917 0.00022 0.00069 -0.00153 -0.00118 2.00799 A45 1.93594 0.00075 0.01828 -0.00158 0.01668 1.95262 A46 1.81550 -0.00080 -0.00350 0.00033 -0.00370 1.81179 A47 1.91704 -0.00020 0.00415 -0.00166 0.00238 1.91943 A48 1.89088 -0.00037 -0.00124 -0.00740 -0.00847 1.88241 A49 2.15962 -0.00324 -0.00154 -0.00776 -0.01085 2.14877 A50 2.11694 0.00766 0.02545 0.00790 0.03163 2.14858 A51 2.00648 -0.00439 -0.02399 0.00155 -0.02311 1.98337 A52 2.10322 0.00144 0.00498 -0.00212 0.00279 2.10601 A53 2.19190 0.00310 0.02185 -0.00137 0.02041 2.21231 A54 1.98805 -0.00454 -0.02684 0.00355 -0.02319 1.96486 A55 2.15188 0.00080 0.00355 -0.00143 0.00203 2.15391 A56 2.01471 -0.00242 -0.03074 0.00899 -0.02173 1.99298 A57 2.11659 0.00163 0.02721 -0.00754 0.01969 2.13628 A58 2.08834 0.00155 0.01063 -0.00218 0.00823 2.09656 A59 2.07434 -0.00130 -0.01381 0.00253 -0.01118 2.06316 A60 2.12041 -0.00025 0.00313 -0.00019 0.00303 2.12344 D1 3.03295 -0.00052 -0.01592 0.01270 -0.00134 3.03161 D2 1.11270 0.00148 0.02702 -0.00088 0.02431 1.13700 D3 -1.08680 0.00013 0.00429 0.00430 0.00854 -1.07825 D4 -1.00413 0.00275 0.04289 0.00291 0.04486 -0.95927 D5 0.84930 -0.00212 -0.02251 0.02548 0.00377 0.85307 D6 3.05269 0.00152 0.01131 0.01391 0.02536 3.07806 D7 -3.04316 -0.00081 -0.00903 0.03612 0.02807 -3.01508 D8 1.36893 0.00474 0.05271 0.02291 0.07481 1.44374 D9 -0.80831 0.00100 0.02165 0.03121 0.05268 -0.75563 D10 -3.11351 -0.00046 0.00083 -0.01457 -0.01373 -3.12725 D11 1.08303 0.00009 -0.00123 -0.00415 -0.00550 1.07753 D12 -1.01887 -0.00005 -0.00704 -0.00102 -0.00795 -1.02682 D13 1.34826 0.00116 0.05985 0.03205 0.09211 1.44037 D14 -2.94984 0.00025 0.04420 0.04280 0.08701 -2.86283 D15 -0.82754 0.00056 0.05760 0.03270 0.09009 -0.73745 D16 3.05442 -0.00139 -0.07002 -0.07658 -0.14654 2.90788 D17 1.03116 -0.00071 -0.05240 -0.08430 -0.13652 0.89463 D18 -1.12349 -0.00100 -0.06573 -0.07189 -0.13784 -1.26133 D19 -2.82194 0.00193 0.04873 0.04922 0.09807 -2.72387 D20 -0.57884 -0.00046 0.04051 0.01963 0.06013 -0.51871 D21 1.41600 0.00199 0.05854 0.04434 0.10325 1.51925 D22 2.82514 -0.00023 -0.03045 -0.01504 -0.04558 2.77957 D23 0.68560 0.00031 -0.02908 -0.01492 -0.04402 0.64158 D24 -1.35106 0.00042 -0.02661 -0.01010 -0.03680 -1.38786 D25 1.20201 0.00023 -0.01901 0.02430 0.00555 1.20756 D26 -0.93036 0.00032 -0.02567 0.04316 0.01789 -0.91247 D27 -3.01250 0.00060 -0.00635 0.03073 0.02428 -2.98822 D28 -1.83212 0.00027 0.00379 0.02981 0.03349 -1.79863 D29 2.31869 0.00036 -0.00287 0.04866 0.04584 2.36452 D30 0.23655 0.00064 0.01645 0.03624 0.05222 0.28878 D31 0.02394 0.00184 0.01883 0.08425 0.10211 0.12606 D32 -3.09955 -0.00024 0.03261 -0.02198 0.01063 -3.08892 D33 3.05755 0.00165 -0.00446 0.07913 0.07371 3.13127 D34 -0.06593 -0.00042 0.00932 -0.02709 -0.01777 -0.08371 D35 3.08985 -0.00022 -0.01871 0.00080 -0.01884 3.07101 D36 -0.04784 -0.00041 -0.02218 -0.00488 -0.02756 -0.07540 D37 0.05641 0.00036 0.00511 0.00732 0.01232 0.06873 D38 -3.08128 0.00017 0.00164 0.00164 0.00360 -3.07767 D39 -3.08033 -0.00149 -0.00233 -0.06952 -0.07288 3.12998 D40 0.04364 0.00040 -0.01565 0.03368 0.01811 0.06176 D41 0.03689 -0.00157 -0.00781 -0.07063 -0.07922 -0.04234 D42 -3.12233 0.00032 -0.02113 0.03257 0.01177 -3.11056 D43 3.12933 -0.00009 0.00432 -0.00738 -0.00299 3.12633 D44 -0.00656 -0.00031 0.00740 -0.01778 -0.01047 -0.01704 D45 0.01244 -0.00001 0.00993 -0.00632 0.00346 0.01590 D46 -3.12345 -0.00023 0.01301 -0.01672 -0.00402 -3.12747 D47 1.19024 0.00047 0.01425 0.01991 0.03438 1.22462 D48 -3.04734 0.00054 0.02225 0.01858 0.04066 -3.00668 D49 -0.92887 0.00034 0.01014 0.02217 0.03227 -0.89660 D50 -2.99140 -0.00042 0.01286 0.00143 0.01441 -2.97700 D51 -0.94580 -0.00036 0.02085 0.00011 0.02069 -0.92511 D52 1.17267 -0.00056 0.00874 0.00370 0.01230 1.18497 D53 -0.90905 0.00028 0.02786 0.00955 0.03771 -0.87134 D54 1.13656 0.00034 0.03586 0.00822 0.04400 1.18055 D55 -3.02816 0.00014 0.02375 0.01181 0.03561 -2.99255 D56 2.29024 -0.00039 -0.05613 -0.00583 -0.06202 2.22822 D57 0.23202 0.00065 -0.03164 -0.01740 -0.04915 0.18287 D58 -1.83228 0.00105 -0.03773 -0.00439 -0.04220 -1.87448 D59 -1.84551 -0.00085 -0.05721 -0.02797 -0.08520 -1.93071 D60 2.37946 0.00019 -0.03272 -0.03953 -0.07234 2.30713 D61 0.31516 0.00059 -0.03880 -0.02652 -0.06538 0.24978 D62 0.25161 -0.00202 -0.08515 -0.02244 -0.10776 0.14385 D63 -1.80661 -0.00098 -0.06066 -0.03400 -0.09489 -1.90150 D64 2.41227 -0.00058 -0.06675 -0.02099 -0.08793 2.32434 D65 -2.65605 -0.00001 0.01927 0.00044 0.01957 -2.63648 D66 -0.51051 -0.00005 0.00766 0.00499 0.01266 -0.49785 D67 1.51016 -0.00098 0.00629 -0.00413 0.00203 1.51219 D68 1.52827 0.00092 0.02303 0.00314 0.02610 1.55437 D69 -2.60938 0.00088 0.01141 0.00769 0.01919 -2.59019 D70 -0.58871 -0.00006 0.01005 -0.00143 0.00856 -0.58015 D71 -0.59707 0.00029 0.02703 -0.00587 0.02092 -0.57615 D72 1.54846 0.00025 0.01541 -0.00131 0.01401 1.56248 D73 -2.71405 -0.00068 0.01405 -0.01044 0.00339 -2.71067 D74 0.14577 -0.00023 0.00277 0.00919 0.01186 0.15763 D75 -1.92006 -0.00016 0.02875 -0.00499 0.02343 -1.89663 D76 2.32413 0.00063 0.02630 0.00005 0.02628 2.35041 D77 2.23201 -0.00038 -0.01181 0.02186 0.00981 2.24182 D78 0.16618 -0.00031 0.01417 0.00768 0.02138 0.18756 D79 -1.87281 0.00048 0.01172 0.01272 0.02423 -1.84859 D80 -1.97253 -0.00112 -0.01756 0.01335 -0.00431 -1.97684 D81 2.24483 -0.00105 0.00842 -0.00083 0.00726 2.25209 D82 0.20583 -0.00027 0.00597 0.00422 0.01011 0.21594 D83 3.13877 -0.00023 0.00948 -0.01618 -0.00670 3.13207 D84 -0.01702 0.00000 0.00461 -0.00317 0.00135 -0.01568 D85 -0.00886 -0.00001 0.00621 -0.00517 0.00125 -0.00761 D86 3.11853 0.00023 0.00134 0.00785 0.00930 3.12782 D87 -0.01616 0.00006 -0.01220 0.00978 -0.00251 -0.01867 D88 3.14003 -0.00018 -0.00715 -0.00361 -0.01072 3.12930 D89 3.12131 0.00025 -0.00886 0.01582 0.00682 3.12813 D90 -0.00569 0.00002 -0.00380 0.00243 -0.00140 -0.00709 Item Value Threshold Converged? Maximum Force 0.033099 0.002500 NO RMS Force 0.004633 0.001667 NO Maximum Displacement 0.306877 0.010000 NO RMS Displacement 0.089182 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598180 0.000000 3 O 1.601265 2.467757 0.000000 4 O 1.615513 2.461887 2.568088 0.000000 5 O 7.232690 5.683605 8.007498 7.580306 0.000000 6 O 5.658805 4.341825 6.737359 6.224282 2.627421 7 O 4.378004 2.899957 5.000558 4.456884 3.477555 8 O 1.473556 2.652122 2.566177 2.613700 7.890715 9 O 6.425755 5.299358 7.352655 5.832638 4.142092 10 O 9.451959 8.444759 9.748734 8.657522 7.233905 11 N 6.551712 5.172764 7.056470 6.305161 3.483859 12 N 7.735316 6.645754 8.303622 7.011488 5.399682 13 C 2.640062 1.437841 3.849024 3.039066 4.742597 14 C 5.771460 4.254299 6.360770 5.839707 2.474155 15 C 3.919220 2.395031 4.806627 4.338278 3.320888 16 C 6.288229 4.792736 7.155114 6.416636 1.419408 17 C 5.179131 3.785961 6.248268 5.447524 2.427217 18 C 6.743006 5.538833 7.433189 6.195574 4.205229 19 C 8.488498 7.385119 8.826297 7.818855 6.075747 20 C 7.315187 5.966306 7.550161 7.098618 4.333085 21 C 8.221667 6.996608 8.396177 7.803410 5.525065 22 H 2.162385 3.339895 2.934631 0.972047 8.508183 23 H 2.164562 2.610511 0.971231 2.684435 7.848868 24 H 8.049535 6.492425 8.778850 8.299427 0.969375 25 H 6.589058 5.285239 7.697303 7.074935 2.460685 26 H 8.107604 7.138492 8.774035 7.226075 6.063571 27 H 2.910552 2.077712 4.271932 3.532613 5.012177 28 H 2.892494 2.080451 4.193584 2.672747 5.125662 29 H 6.200674 4.634447 6.590431 6.475692 2.435565 30 H 4.130365 2.581706 4.794593 4.891057 3.345096 31 H 6.890563 5.490342 7.849430 6.796143 2.079637 32 H 5.216429 4.029686 6.460399 5.224933 3.231323 33 H 7.338079 5.930857 7.429487 7.342893 4.239095 34 H 8.945317 7.744149 8.959243 8.571107 6.301800 6 7 8 9 10 6 O 0.000000 7 O 3.527953 0.000000 8 O 5.913365 5.461064 0.000000 9 O 4.708565 3.033202 7.381789 0.000000 10 O 8.773157 6.050427 10.761423 4.574358 0.000000 11 N 4.862125 2.326833 7.707443 2.309297 4.060457 12 N 6.636602 4.171042 8.926418 2.290015 2.285719 13 C 3.206122 2.401033 3.318010 4.323316 8.062397 14 C 3.550063 1.412366 6.792667 2.776138 5.515436 15 C 2.383035 1.428455 4.686716 3.751044 7.376518 16 C 2.502645 2.403516 7.045665 2.830771 6.392079 17 C 1.406493 2.362427 5.726799 3.363060 7.460280 18 C 5.258494 2.955721 7.855703 1.218025 3.597465 19 C 7.600995 4.880818 9.778869 3.620458 1.218529 20 C 5.995336 3.274710 8.574244 3.555117 3.576042 21 C 7.231465 4.420753 9.541323 4.073174 2.395415 22 H 7.046447 5.419486 2.753169 6.611113 9.347474 23 H 6.883561 4.663488 3.400538 6.995789 9.007032 24 H 3.555177 4.044745 8.776853 4.251140 6.865823 25 H 0.969497 4.202238 6.808317 4.884356 8.951358 26 H 7.120449 4.854403 9.245078 2.475221 2.485148 27 H 2.939929 3.338327 3.070546 5.024190 9.027646 28 H 3.783861 2.584085 3.646445 3.749730 7.556093 29 H 3.864345 2.077704 7.219573 3.827214 5.943165 30 H 2.422591 2.085637 4.803377 4.715322 8.048671 31 H 3.180673 3.055981 7.646054 2.225691 5.959119 32 H 2.083712 2.840399 5.697494 2.970239 7.412844 33 H 5.965817 3.387844 8.580461 4.386996 4.512516 34 H 8.117322 5.275598 10.304037 5.155791 2.699378 11 12 13 14 15 11 N 0.000000 12 N 2.336129 0.000000 13 C 4.603418 6.033290 0.000000 14 C 1.457281 3.679067 3.605013 0.000000 15 C 3.537328 5.359072 1.511069 2.292221 0.000000 16 C 2.558471 4.354380 3.755174 1.558671 2.437507 17 C 3.630418 5.294432 2.550860 2.438408 1.538786 18 C 1.406293 1.384911 4.798446 2.456915 4.035827 19 C 2.844694 1.409758 6.971124 4.299546 6.204428 20 C 1.386277 2.679286 5.656357 2.467011 4.578666 21 C 2.407223 2.385906 6.725488 3.724757 5.780902 22 H 7.212794 7.763404 3.908000 6.793381 5.269391 23 H 6.535109 7.709250 3.978235 5.988159 4.749078 24 H 3.461939 5.198666 5.569475 2.812947 4.138483 25 H 5.155486 6.818536 4.090582 3.953465 3.225491 26 H 3.242509 1.015369 6.451917 4.476241 5.937791 27 H 5.482083 6.923057 1.095595 4.374128 2.137873 28 H 4.473359 5.499585 1.095483 3.765947 2.149582 29 H 2.062903 4.397353 4.202505 1.099581 2.787899 30 H 4.098284 6.153556 2.151290 2.717899 1.100236 31 H 2.618473 3.855247 4.346473 2.198597 3.243380 32 H 3.938888 5.153246 2.632624 3.052145 2.176005 33 H 2.081603 3.761470 5.763735 2.582360 4.583213 34 H 3.391009 3.375670 7.602155 4.592424 6.640935 16 17 18 19 20 16 C 0.000000 17 C 1.558471 0.000000 18 C 3.040014 3.910527 0.000000 19 C 5.222638 6.301150 2.523089 0.000000 20 C 3.722285 4.862863 2.430844 2.432016 0.000000 21 C 4.876744 6.033927 2.855317 1.458260 1.347511 22 H 7.331899 6.317868 7.018163 8.576908 7.997303 23 H 6.958588 6.239389 6.941077 8.122728 6.902851 24 H 1.949370 3.254633 4.167805 5.763629 4.147730 25 H 2.620207 1.947519 5.478104 7.805860 6.297821 26 H 4.955837 5.770916 2.029799 2.070569 3.694548 27 H 4.190029 2.734660 5.641842 7.929853 6.593967 28 H 3.927429 2.863908 4.355261 6.541891 5.599712 29 H 2.152364 3.067502 3.341997 4.735566 2.499200 30 H 2.900746 2.148546 4.855276 6.850720 4.934926 31 H 1.092210 2.191004 2.629777 4.871443 3.862563 32 H 2.165798 1.100207 3.818654 6.328065 5.283853 33 H 3.898212 5.000365 3.368477 3.438508 1.085441 34 H 5.794802 6.975535 3.937870 2.188932 2.125966 21 22 23 24 25 21 C 0.000000 22 H 8.637431 0.000000 23 H 7.668301 3.162249 0.000000 24 H 5.219201 9.232141 8.548192 0.000000 25 H 7.491707 7.882579 7.828123 3.266394 0.000000 26 H 3.308656 7.897512 8.211898 5.870043 7.258107 27 H 7.702947 4.252742 4.616443 5.908386 3.807054 28 H 6.517820 3.498787 4.230432 5.856256 4.542637 29 H 3.844877 7.445643 6.196196 2.707670 4.257863 30 H 6.220335 5.811826 4.789631 4.215136 3.309457 31 H 4.804555 7.665675 7.628056 2.225615 3.082411 32 H 6.311942 6.017519 6.479850 3.922099 2.416684 33 H 2.135748 8.269917 6.789722 4.095839 6.310203 34 H 1.082692 9.392711 8.175139 5.943917 8.385659 26 27 28 29 30 26 H 0.000000 27 H 7.289879 0.000000 28 H 5.778335 1.793088 0.000000 29 H 5.290210 4.921579 4.572739 0.000000 30 H 6.824914 2.525782 3.058169 2.780774 0.000000 31 H 4.303771 4.771483 4.263493 2.958854 3.890919 32 H 5.444480 2.741828 2.554090 3.897618 3.033923 33 H 4.776113 6.669341 5.905421 2.145850 4.693389 34 H 4.220504 8.596876 7.452515 4.516841 6.971903 31 32 33 34 31 H 0.000000 32 H 2.285003 0.000000 33 H 4.290019 5.616900 0.000000 34 H 5.789856 7.325364 2.497486 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.074790 -1.092300 0.040840 2 8 0 -2.797019 -0.246654 0.495113 3 8 0 -4.338298 -1.972940 1.351980 4 8 0 -3.386796 -2.086537 -1.030626 5 8 0 1.554947 3.404919 0.667647 6 8 0 -0.878609 3.564247 -0.309983 7 8 0 0.056314 0.269567 0.537043 8 8 0 -5.278176 -0.385050 -0.431416 9 8 0 1.953146 0.121021 -1.825218 10 8 0 5.222426 -2.739630 -0.392306 11 7 0 2.368373 0.024716 0.444400 12 7 0 3.579820 -1.294946 -1.055062 13 6 0 -2.112150 0.607644 -0.436829 14 6 0 1.279105 0.947195 0.737993 15 6 0 -0.943941 1.254008 0.270864 16 6 0 1.245500 2.256503 -0.107016 17 6 0 -0.241440 2.336933 -0.566768 18 6 0 2.564010 -0.367890 -0.891731 19 6 0 4.371782 -1.926949 -0.074865 20 6 0 3.079341 -0.569955 1.475252 21 6 0 4.043649 -1.490097 1.277175 22 1 0 -4.058423 -2.610524 -1.498847 23 1 0 -3.553049 -2.477789 1.619934 24 1 0 2.520073 3.471594 0.729082 25 1 0 -0.324965 4.280577 -0.656787 26 1 0 3.752699 -1.567546 -2.017754 27 1 0 -2.796642 1.387933 -0.787467 28 1 0 -1.756276 0.015652 -1.287112 29 1 0 1.394296 1.248872 1.789088 30 1 0 -1.283906 1.720027 1.207757 31 1 0 1.905497 2.176788 -0.973603 32 1 0 -0.279546 2.070552 -1.633560 33 1 0 2.796840 -0.227496 2.465755 34 1 0 4.589281 -1.928428 2.103235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4045747 0.1471108 0.1202362 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1969.4456693278 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72167420 A.U. after 16 cycles Convg = 0.8080D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007948360 RMS 0.001318627 Step number 5 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 5.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00283 0.00825 0.01192 0.01341 Eigenvalues --- 0.01386 0.02019 0.02455 0.02461 0.02592 Eigenvalues --- 0.02659 0.02669 0.02737 0.02810 0.02854 Eigenvalues --- 0.02905 0.03121 0.03714 0.04280 0.04967 Eigenvalues --- 0.05082 0.05180 0.05303 0.05331 0.05403 Eigenvalues --- 0.05513 0.05563 0.05839 0.05882 0.06143 Eigenvalues --- 0.06285 0.07769 0.08447 0.10205 0.11529 Eigenvalues --- 0.13262 0.13788 0.14106 0.14369 0.14787 Eigenvalues --- 0.15706 0.15996 0.16000 0.16000 0.16005 Eigenvalues --- 0.16023 0.16063 0.17057 0.17665 0.19495 Eigenvalues --- 0.19629 0.21300 0.21994 0.22130 0.22324 Eigenvalues --- 0.22979 0.24379 0.24642 0.25001 0.25092 Eigenvalues --- 0.25571 0.26672 0.27058 0.27674 0.28062 Eigenvalues --- 0.33626 0.33941 0.34243 0.34259 0.34267 Eigenvalues --- 0.34674 0.37862 0.38396 0.40485 0.41500 Eigenvalues --- 0.41588 0.47845 0.48452 0.49221 0.50269 Eigenvalues --- 0.51317 0.51372 0.51754 0.55189 0.55981 Eigenvalues --- 0.61001 0.61205 0.63724 0.69238 0.77164 Eigenvalues --- 0.82325 0.93862 0.94128 0.96166 0.99840 Eigenvalues --- 1.025591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.259 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06539 -0.06539 Cosine: 0.993 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.09836128 RMS(Int)= 0.00327062 Iteration 2 RMS(Cart)= 0.00496144 RMS(Int)= 0.00029678 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00029658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029658 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02012 0.00443 0.00357 0.02055 0.02411 3.04424 R2 3.02595 0.00651 0.00387 0.02404 0.02791 3.05386 R3 3.05288 0.00795 0.00453 0.02810 0.03263 3.08550 R4 2.78462 -0.00047 0.00006 0.00075 0.00081 2.78543 R5 2.71712 0.00290 0.00267 0.01649 0.01916 2.73629 R6 1.83536 0.00041 0.00165 0.00811 0.00976 1.84512 R7 1.83690 -0.00031 0.00180 0.00755 0.00935 1.84626 R8 2.68229 0.00114 -0.00024 0.00221 0.00196 2.68426 R9 1.83185 -0.00012 -0.00017 -0.00111 -0.00128 1.83058 R10 2.65789 0.00042 -0.00049 -0.00071 -0.00120 2.65669 R11 1.83208 0.00016 -0.00009 -0.00022 -0.00031 1.83177 R12 2.66899 0.00017 -0.00109 -0.00284 -0.00408 2.66491 R13 2.69939 0.00086 -0.00009 0.00229 0.00239 2.70177 R14 2.30173 0.00232 -0.00044 0.00098 0.00054 2.30227 R15 2.30269 0.00034 -0.00071 -0.00212 -0.00283 2.29986 R16 2.75386 0.00343 0.00078 0.01174 0.01252 2.76639 R17 2.65751 0.00199 0.00124 0.00923 0.01068 2.66819 R18 2.61968 -0.00138 0.00058 0.00023 0.00084 2.62052 R19 2.61710 -0.00183 0.00113 0.00218 0.00348 2.62059 R20 2.66406 0.00117 0.00234 0.01197 0.01430 2.67835 R21 1.91877 -0.00078 0.00136 0.00481 0.00617 1.92494 R22 2.85551 0.00012 -0.00032 -0.00136 -0.00168 2.85382 R23 2.07037 -0.00002 -0.00015 -0.00064 -0.00078 2.06959 R24 2.07016 -0.00037 -0.00007 -0.00138 -0.00145 2.06871 R25 2.94546 0.00105 0.00032 0.00432 0.00436 2.94982 R26 2.07791 -0.00007 0.00000 -0.00023 -0.00022 2.07769 R27 2.90788 0.00018 0.00021 0.00147 0.00193 2.90982 R28 2.07914 -0.00032 -0.00005 -0.00104 -0.00109 2.07806 R29 2.94508 -0.00017 0.00024 -0.00121 -0.00097 2.94411 R30 2.06398 -0.00168 0.00017 -0.00446 -0.00430 2.05968 R31 2.07909 -0.00024 0.00010 -0.00031 -0.00020 2.07889 R32 2.75571 -0.00130 0.00199 0.00603 0.00780 2.76351 R33 2.54643 0.00096 -0.00023 0.00103 0.00062 2.54705 R34 2.05119 -0.00052 0.00162 0.00613 0.00776 2.05894 R35 2.04599 -0.00070 0.00161 0.00562 0.00723 2.05322 A1 1.76179 0.00022 -0.00215 -0.00747 -0.00965 1.75213 A2 1.74536 0.00058 -0.00161 -0.00486 -0.00652 1.73884 A3 2.08296 -0.00058 0.00177 0.00436 0.00615 2.08911 A4 1.84906 0.00015 -0.00059 -0.00188 -0.00254 1.84652 A5 1.97359 0.00046 0.00097 0.00691 0.00789 1.98148 A6 2.01597 -0.00068 0.00093 0.00057 0.00150 2.01747 A7 2.10711 -0.00159 -0.00323 -0.01947 -0.02271 2.08441 A8 1.95922 0.00017 -0.00398 -0.01439 -0.01836 1.94085 A9 1.93582 0.00018 -0.00300 -0.01157 -0.01457 1.92125 A10 1.88314 -0.00038 0.00085 0.00077 0.00161 1.88476 A11 1.89730 -0.00138 0.00097 -0.00519 -0.00422 1.89308 A12 1.87770 0.00077 0.00075 0.01372 0.01325 1.89095 A13 2.06249 0.00529 -0.00167 0.01474 0.01255 2.07505 A14 2.10027 -0.00376 0.00061 -0.01502 -0.01486 2.08541 A15 2.11228 -0.00160 0.00085 -0.00427 -0.00319 2.10909 A16 2.25254 -0.00028 0.00143 0.00455 0.00634 2.25888 A17 2.00030 0.00062 -0.00080 0.00045 -0.00054 1.99975 A18 2.02998 -0.00035 -0.00064 -0.00515 -0.00597 2.02401 A19 1.89530 0.00022 -0.00094 -0.00329 -0.00423 1.89107 A20 1.91029 -0.00002 -0.00083 -0.00212 -0.00294 1.90735 A21 1.91425 0.00002 -0.00012 -0.00093 -0.00105 1.91320 A22 1.90525 0.00007 0.00043 0.00297 0.00338 1.90863 A23 1.92146 -0.00042 0.00084 -0.00006 0.00077 1.92223 A24 1.91710 0.00013 0.00061 0.00334 0.00394 1.92104 A25 1.89100 -0.00112 -0.00053 -0.00252 -0.00283 1.88818 A26 1.88307 -0.00054 0.00089 0.01010 0.00982 1.89289 A27 1.93728 0.00050 0.00165 0.00477 0.00665 1.94393 A28 2.02488 0.00360 -0.00219 0.01804 0.01629 2.04117 A29 1.86288 -0.00111 -0.00079 -0.01647 -0.01738 1.84550 A30 1.86505 -0.00132 0.00122 -0.01416 -0.01280 1.85225 A31 1.91116 0.00038 -0.00069 -0.00245 -0.00303 1.90813 A32 1.84082 -0.00019 0.00078 0.00332 0.00371 1.84454 A33 1.92794 -0.00021 0.00006 0.00130 0.00147 1.92941 A34 1.98126 0.00030 -0.00015 -0.00041 -0.00028 1.98098 A35 1.91889 -0.00025 0.00079 -0.00035 0.00036 1.91925 A36 1.88232 -0.00004 -0.00079 -0.00119 -0.00203 1.88029 A37 1.95958 -0.00022 0.00019 -0.00336 -0.00292 1.95666 A38 1.90419 0.00016 -0.00081 -0.00633 -0.00680 1.89739 A39 1.93942 -0.00003 0.00132 0.00306 0.00418 1.94360 A40 1.79656 0.00040 0.00004 0.00127 0.00024 1.79680 A41 1.93457 0.00005 -0.00077 0.00211 0.00165 1.93623 A42 1.92436 -0.00032 -0.00010 0.00300 0.00321 1.92757 A43 1.88378 -0.00015 -0.00045 -0.00140 -0.00156 1.88222 A44 2.00799 -0.00000 -0.00008 -0.00340 -0.00333 2.00466 A45 1.95262 -0.00006 0.00109 0.00251 0.00347 1.95609 A46 1.81179 0.00025 -0.00024 -0.00057 -0.00148 1.81032 A47 1.91943 0.00017 0.00016 0.00269 0.00294 1.92237 A48 1.88241 -0.00017 -0.00055 0.00019 -0.00016 1.88224 A49 2.14877 0.00235 -0.00071 0.00956 0.00703 2.15580 A50 2.14858 -0.00315 0.00207 -0.00276 -0.00250 2.14608 A51 1.98337 0.00101 -0.00151 0.00005 -0.00230 1.98107 A52 2.10601 -0.00022 0.00018 -0.00008 0.00011 2.10612 A53 2.21231 0.00019 0.00133 0.00662 0.00796 2.22027 A54 1.96486 0.00004 -0.00152 -0.00652 -0.00810 1.95676 A55 2.15391 0.00111 0.00013 0.00606 0.00626 2.16017 A56 1.99298 0.00004 -0.00142 -0.00489 -0.00636 1.98662 A57 2.13628 -0.00115 0.00129 -0.00118 0.00006 2.13634 A58 2.09656 -0.00024 0.00054 0.00135 0.00168 2.09824 A59 2.06316 0.00024 -0.00073 -0.00187 -0.00253 2.06064 A60 2.12344 -0.00000 0.00020 0.00044 0.00071 2.12416 D1 3.03161 0.00043 -0.00009 0.00789 0.00786 3.03948 D2 1.13700 0.00007 0.00159 0.01302 0.01455 1.15155 D3 -1.07825 0.00085 0.00056 0.01353 0.01408 -1.06417 D4 -0.95927 0.00032 0.00293 0.02299 0.02589 -0.93339 D5 0.85307 0.00106 0.00025 0.01470 0.01497 0.86804 D6 3.07806 0.00061 0.00166 0.01876 0.02043 3.09849 D7 -3.01508 0.00180 0.00184 0.03555 0.03741 -2.97767 D8 1.44374 0.00133 0.00489 0.04569 0.05056 1.49431 D9 -0.75563 0.00108 0.00345 0.03774 0.04118 -0.71445 D10 -3.12725 0.00010 -0.00090 -0.00504 -0.00593 -3.13318 D11 1.07753 -0.00010 -0.00036 -0.00546 -0.00583 1.07170 D12 -1.02682 -0.00026 -0.00052 -0.00768 -0.00819 -1.03501 D13 1.44037 0.00015 0.00602 0.05131 0.05779 1.49816 D14 -2.86283 0.00060 0.00569 0.04722 0.05246 -2.81037 D15 -0.73745 0.00028 0.00589 0.04872 0.05461 -0.68284 D16 2.90788 -0.00101 -0.00958 -0.12017 -0.13000 2.77788 D17 0.89463 -0.00122 -0.00893 -0.11654 -0.12521 0.76943 D18 -1.26133 -0.00094 -0.00901 -0.11619 -0.12522 -1.38655 D19 -2.72387 -0.00222 0.00641 0.04979 0.05635 -2.66752 D20 -0.51871 0.00116 0.00393 0.07700 0.08123 -0.43747 D21 1.51925 -0.00048 0.00675 0.06855 0.07534 1.59459 D22 2.77957 -0.00043 -0.00298 -0.03972 -0.04284 2.73672 D23 0.64158 -0.00088 -0.00288 -0.03984 -0.04303 0.59855 D24 -1.38786 -0.00063 -0.00241 -0.04091 -0.04343 -1.43129 D25 1.20756 -0.00097 0.00036 -0.09293 -0.09296 1.11460 D26 -0.91247 -0.00188 0.00117 -0.11659 -0.11511 -1.02759 D27 -2.98822 -0.00160 0.00159 -0.09773 -0.09608 -3.08430 D28 -1.79863 -0.00028 0.00219 -0.05497 -0.05316 -1.85179 D29 2.36452 -0.00119 0.00300 -0.07863 -0.07532 2.28920 D30 0.28878 -0.00091 0.00341 -0.05978 -0.05628 0.23249 D31 0.12606 -0.00152 0.00668 -0.04370 -0.03711 0.08894 D32 -3.08892 0.00153 0.00069 0.05797 0.05900 -3.02993 D33 3.13127 -0.00239 0.00482 -0.08279 -0.07838 3.05288 D34 -0.08371 0.00067 -0.00116 0.01889 0.01772 -0.06598 D35 3.07101 -0.00025 -0.00123 -0.03180 -0.03288 3.03813 D36 -0.07540 -0.00036 -0.00180 -0.03682 -0.03843 -0.11382 D37 0.06873 -0.00007 0.00081 0.00580 0.00650 0.07523 D38 -3.07767 -0.00018 0.00024 0.00078 0.00095 -3.07672 D39 3.12998 0.00235 -0.00477 0.06829 0.06324 -3.08996 D40 0.06176 -0.00097 0.00118 -0.03397 -0.03271 0.02905 D41 -0.04234 0.00217 -0.00518 0.06191 0.05647 0.01413 D42 -3.11056 -0.00115 0.00077 -0.04034 -0.03948 3.13315 D43 3.12633 0.00028 -0.00020 0.01045 0.01025 3.13659 D44 -0.01704 0.00062 -0.00068 0.02191 0.02111 0.00408 D45 0.01590 0.00045 0.00023 0.01683 0.01702 0.03292 D46 -3.12747 0.00080 -0.00026 0.02829 0.02788 -3.09959 D47 1.22462 -0.00024 0.00225 -0.00465 -0.00228 1.22234 D48 -3.00668 -0.00003 0.00266 -0.00239 0.00017 -3.00651 D49 -0.89660 -0.00006 0.00211 -0.00447 -0.00238 -0.89898 D50 -2.97700 -0.00009 0.00094 -0.00741 -0.00636 -2.98335 D51 -0.92511 0.00011 0.00135 -0.00516 -0.00391 -0.92902 D52 1.18497 0.00008 0.00080 -0.00723 -0.00646 1.17851 D53 -0.87134 -0.00015 0.00247 -0.00145 0.00114 -0.87019 D54 1.18055 0.00006 0.00288 0.00081 0.00359 1.18414 D55 -2.99255 0.00003 0.00233 -0.00127 0.00104 -2.99151 D56 2.22822 -0.00058 -0.00406 -0.08953 -0.09381 2.13441 D57 0.18287 -0.00088 -0.00321 -0.08124 -0.08459 0.09828 D58 -1.87448 -0.00075 -0.00276 -0.08642 -0.08924 -1.96372 D59 -1.93071 -0.00000 -0.00557 -0.07272 -0.07831 -2.00902 D60 2.30713 -0.00031 -0.00473 -0.06443 -0.06909 2.23803 D61 0.24978 -0.00018 -0.00428 -0.06961 -0.07374 0.17604 D62 0.14385 -0.00016 -0.00705 -0.09283 -0.09982 0.04403 D63 -1.90150 -0.00047 -0.00620 -0.08454 -0.09061 -1.99211 D64 2.32434 -0.00033 -0.00575 -0.08971 -0.09525 2.22908 D65 -2.63648 0.00047 0.00128 -0.00746 -0.00612 -2.64260 D66 -0.49785 0.00052 0.00083 -0.01242 -0.01155 -0.50941 D67 1.51219 0.00053 0.00013 -0.01130 -0.01121 1.50099 D68 1.55437 -0.00005 0.00171 -0.00640 -0.00468 1.54969 D69 -2.59019 0.00001 0.00125 -0.01136 -0.01012 -2.60031 D70 -0.58015 0.00001 0.00056 -0.01025 -0.00977 -0.58991 D71 -0.57615 0.00011 0.00137 -0.00483 -0.00351 -0.57966 D72 1.56248 0.00016 0.00092 -0.00979 -0.00894 1.55354 D73 -2.71067 0.00017 0.00022 -0.00868 -0.00859 -2.71926 D74 0.15763 0.00026 0.00078 0.05701 0.05780 0.21543 D75 -1.89663 0.00028 0.00153 0.06088 0.06239 -1.83424 D76 2.35041 0.00004 0.00172 0.05801 0.05983 2.41023 D77 2.24182 0.00028 0.00064 0.05090 0.05147 2.29329 D78 0.18756 0.00030 0.00140 0.05477 0.05606 0.24363 D79 -1.84859 0.00006 0.00158 0.05190 0.05350 -1.79509 D80 -1.97684 0.00040 -0.00028 0.05541 0.05500 -1.92184 D81 2.25209 0.00042 0.00047 0.05928 0.05960 2.31169 D82 0.21594 0.00018 0.00066 0.05641 0.05703 0.27297 D83 3.13207 0.00047 -0.00044 0.01835 0.01787 -3.13324 D84 -0.01568 0.00015 0.00009 0.00549 0.00559 -0.01009 D85 -0.00761 0.00010 0.00008 0.00606 0.00615 -0.00146 D86 3.12782 -0.00022 0.00061 -0.00681 -0.00613 3.12170 D87 -0.01867 -0.00041 -0.00016 -0.01907 -0.01914 -0.03781 D88 3.12930 -0.00009 -0.00070 -0.00574 -0.00639 3.12291 D89 3.12813 -0.00030 0.00045 -0.01365 -0.01312 3.11501 D90 -0.00709 0.00003 -0.00009 -0.00032 -0.00037 -0.00746 Item Value Threshold Converged? Maximum Force 0.007948 0.002500 NO RMS Force 0.001319 0.001667 YES Maximum Displacement 0.585736 0.010000 NO RMS Displacement 0.098414 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610940 0.000000 3 O 1.616032 2.479048 0.000000 4 O 1.632777 2.478095 2.591182 0.000000 5 O 7.194963 5.636696 7.973954 7.550625 0.000000 6 O 5.655040 4.344387 6.749631 6.223070 2.620779 7 O 4.385860 2.897009 5.023173 4.453420 3.444409 8 O 1.473987 2.668426 2.585764 2.630176 7.846782 9 O 6.162227 5.087903 7.121445 5.505667 4.368827 10 O 9.314495 8.344586 9.639912 8.443774 7.373808 11 N 6.532611 5.157917 7.074896 6.239435 3.536161 12 N 7.561421 6.512377 8.159231 6.766633 5.561670 13 C 2.642712 1.447981 3.864917 3.043923 4.709126 14 C 5.781222 4.259622 6.394539 5.820586 2.474532 15 C 3.926352 2.398780 4.828275 4.341891 3.279506 16 C 6.296748 4.796973 7.179782 6.420966 1.420448 17 C 5.182654 3.792841 6.268404 5.448312 2.421744 18 C 6.606642 5.430985 7.330876 6.002600 4.350710 19 C 8.388430 7.311573 8.758333 7.649135 6.199525 20 C 7.353346 5.997840 7.633307 7.083264 4.336125 21 C 8.221837 6.997509 8.439317 7.743459 5.566845 22 H 2.171599 3.353700 2.973414 0.976997 8.470911 23 H 2.169390 2.593987 0.976397 2.697063 7.791477 24 H 8.036886 6.471161 8.778155 8.294775 0.968700 25 H 6.605896 5.291736 7.711486 7.103635 2.384050 26 H 7.848847 6.944436 8.539146 6.884053 6.272553 27 H 2.900824 2.084091 4.275506 3.534923 4.987031 28 H 2.889868 2.087935 4.205478 2.667412 5.109054 29 H 6.256899 4.681897 6.664886 6.489060 2.415522 30 H 4.140243 2.582930 4.817589 4.899564 3.279555 31 H 6.933291 5.528170 7.910788 6.842383 2.081690 32 H 5.222654 4.043877 6.483064 5.226475 3.244968 33 H 7.455066 6.025831 7.600226 7.408239 4.157831 34 H 8.987134 7.776892 9.049573 8.552148 6.314977 6 7 8 9 10 6 O 0.000000 7 O 3.532185 0.000000 8 O 5.898225 5.462506 0.000000 9 O 4.735766 2.957330 7.109002 0.000000 10 O 8.797150 6.030193 10.612567 4.579589 0.000000 11 N 4.871822 2.328141 7.677383 2.318976 4.071287 12 N 6.654118 4.132391 8.741790 2.290370 2.291246 13 C 3.201554 2.398741 3.313798 4.124778 7.969624 14 C 3.570942 1.410209 6.796753 2.806462 5.529205 15 C 2.382032 1.429718 4.686735 3.663740 7.351720 16 C 2.499034 2.412266 7.041973 3.002077 6.465775 17 C 1.405859 2.367569 5.718580 3.371157 7.460463 18 C 5.271200 2.924436 7.707552 1.218311 3.606300 19 C 7.626132 4.869300 9.668752 3.630363 1.217033 20 C 6.007390 3.292314 8.602613 3.560051 3.581838 21 C 7.246573 4.428468 9.531940 4.079955 2.402590 22 H 7.023646 5.417605 2.748048 6.263452 9.122884 23 H 6.874664 4.663179 3.413883 6.754701 8.888397 24 H 3.527465 4.045473 8.749257 4.555972 7.087240 25 H 0.969333 4.175159 6.827950 4.975583 8.967896 26 H 7.144183 4.799283 8.974038 2.475174 2.487824 27 H 2.938222 3.338638 3.052289 4.846643 8.940352 28 H 3.781142 2.580568 3.634412 3.492723 7.421271 29 H 3.938442 2.080362 7.282953 3.861260 5.929162 30 H 2.420313 2.087329 4.809841 4.663131 8.058743 31 H 3.156768 3.100561 7.667544 2.532349 6.066082 32 H 2.085467 2.841976 5.690710 2.919285 7.360242 33 H 5.972221 3.424584 8.688114 4.393649 4.522915 34 H 8.133753 5.293835 10.337309 5.166098 2.709635 11 12 13 14 15 11 N 0.000000 12 N 2.340650 0.000000 13 C 4.569907 5.909667 0.000000 14 C 1.463909 3.693362 3.600274 0.000000 15 C 3.535962 5.313547 1.510179 2.302571 0.000000 16 C 2.578954 4.449592 3.756290 1.560979 2.436492 17 C 3.617124 5.290398 2.550741 2.440045 1.539809 18 C 1.411946 1.386755 4.689276 2.476676 3.995186 19 C 2.857220 1.417323 6.897979 4.315059 6.189898 20 C 1.386722 2.678457 5.659055 2.462596 4.598980 21 C 2.411952 2.389119 6.705807 3.725430 5.790080 22 H 7.145675 7.504949 3.897764 6.772741 5.264045 23 H 6.537006 7.553425 3.972618 5.997742 4.746943 24 H 3.561064 5.445429 5.552802 2.840716 4.117673 25 H 5.120581 6.848847 4.106585 3.916573 3.207119 26 H 3.250730 1.018634 6.283358 4.496270 5.872049 27 H 5.453054 6.809021 1.095180 4.376755 2.139258 28 H 4.407527 5.331432 1.094716 3.742887 2.148782 29 H 2.055491 4.394504 4.242968 1.099464 2.840395 30 H 4.132183 6.141340 2.150339 2.752081 1.099660 31 H 2.637437 4.008284 4.376491 2.200134 3.263578 32 H 3.878577 5.094997 2.638618 3.026372 2.178976 33 H 2.081044 3.764397 5.813100 2.565655 4.627102 34 H 3.398292 3.383241 7.606713 4.591276 6.663330 16 17 18 19 20 16 C 0.000000 17 C 1.557956 0.000000 18 C 3.135109 3.904123 0.000000 19 C 5.289356 6.303051 2.535404 0.000000 20 C 3.707984 4.850434 2.433963 2.437096 0.000000 21 C 4.887765 6.025197 2.862590 1.462386 1.347841 22 H 7.326492 6.301661 6.814768 8.401314 7.987990 23 H 6.961858 6.237859 6.826587 8.042614 6.970432 24 H 1.950882 3.243989 4.384082 5.961978 4.186398 25 H 2.565735 1.944041 5.498890 7.813635 6.238653 26 H 5.083943 5.773629 2.033659 2.076224 3.696528 27 H 4.193622 2.738795 5.542439 7.862704 6.598304 28 H 3.933927 2.865507 4.204555 6.428237 5.568171 29 H 2.144492 3.104980 3.351862 4.723305 2.463211 30 H 2.893108 2.147494 4.847636 6.871138 4.994306 31 H 1.089936 2.191190 2.784672 4.964960 3.830554 32 H 2.165145 1.100101 3.756979 6.278121 5.227967 33 H 3.835560 4.983276 3.373507 3.447316 1.089546 34 H 5.789794 6.968215 3.948998 2.194131 2.129901 21 22 23 24 25 21 C 0.000000 22 H 8.583056 0.000000 23 H 7.698416 3.207299 0.000000 24 H 5.310924 9.220278 8.528748 0.000000 25 H 7.450250 7.896201 7.812706 3.153280 0.000000 26 H 3.313630 7.529104 7.968388 6.175390 7.325477 27 H 7.685861 4.230221 4.601742 5.889945 3.846505 28 H 6.462062 3.477035 4.224466 5.856029 4.575116 29 H 3.810967 7.461606 6.235037 2.694335 4.241527 30 H 6.267093 5.813911 4.787296 4.173326 3.264097 31 H 4.810852 7.700406 7.673103 2.215435 3.018083 32 H 6.256575 5.997305 6.481920 3.923824 2.462208 33 H 2.139554 8.346820 6.944189 4.022189 6.213896 34 H 1.086518 9.384926 8.253515 5.996417 8.330077 26 27 28 29 30 26 H 0.000000 27 H 7.132636 0.000000 28 H 5.559375 1.794597 0.000000 29 H 5.296885 4.978536 4.583201 0.000000 30 H 6.790638 2.525028 3.056848 2.874205 0.000000 31 H 4.516254 4.794604 4.308644 2.925095 3.894165 32 H 5.392938 2.755579 2.561125 3.903533 3.035767 33 H 4.781646 6.717158 5.921909 2.086292 4.779023 34 H 4.229329 8.602659 7.421654 4.475451 7.032771 31 32 33 34 31 H 0.000000 32 H 2.293214 0.000000 33 H 4.195571 5.564901 0.000000 34 H 5.771488 7.274090 2.502734 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.021958 -1.115360 0.075288 2 8 0 -2.755999 -0.231084 0.534125 3 8 0 -4.308148 -1.941723 1.434251 4 8 0 -3.274245 -2.160856 -0.931600 5 8 0 1.472234 3.494667 0.648884 6 8 0 -0.904837 3.573464 -0.451937 7 8 0 0.083054 0.343541 0.581504 8 8 0 -5.217965 -0.449670 -0.471578 9 8 0 1.753563 -0.099917 -1.818193 10 8 0 5.122731 -2.833431 -0.352163 11 7 0 2.390349 0.088589 0.403657 12 7 0 3.451223 -1.422771 -1.034737 13 6 0 -2.072436 0.592433 -0.441175 14 6 0 1.309838 1.026323 0.713787 15 6 0 -0.929086 1.297126 0.249331 16 6 0 1.241916 2.333674 -0.136433 17 6 0 -0.234711 2.350920 -0.632924 18 6 0 2.477618 -0.444365 -0.900924 19 6 0 4.322233 -1.965471 -0.057177 20 6 0 3.171348 -0.417090 1.431922 21 6 0 4.109948 -1.369216 1.261151 22 1 0 -3.936287 -2.687924 -1.419885 23 1 0 -3.503816 -2.399779 1.745033 24 1 0 2.429097 3.637203 0.698643 25 1 0 -0.310784 4.291591 -0.718396 26 1 0 3.522985 -1.824196 -1.968185 27 1 0 -2.770466 1.336756 -0.838867 28 1 0 -1.692409 -0.037144 -1.252110 29 1 0 1.480877 1.345681 1.751851 30 1 0 -1.292752 1.805036 1.154332 31 1 0 1.927405 2.284193 -0.982375 32 1 0 -0.240576 2.027937 -1.684527 33 1 0 2.966729 0.033634 2.402534 34 1 0 4.715243 -1.729251 2.088505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3928192 0.1508610 0.1216465 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1968.6999697313 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72223284 A.U. after 13 cycles Convg = 0.8929D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005889302 RMS 0.001500224 Step number 6 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.19D-01 RLast= 5.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00276 0.00717 0.01090 0.01339 Eigenvalues --- 0.01527 0.02062 0.02449 0.02461 0.02596 Eigenvalues --- 0.02659 0.02670 0.02737 0.02810 0.02858 Eigenvalues --- 0.02960 0.03600 0.03683 0.04297 0.04934 Eigenvalues --- 0.05013 0.05263 0.05300 0.05428 0.05513 Eigenvalues --- 0.05556 0.05597 0.05825 0.05857 0.06161 Eigenvalues --- 0.06346 0.07751 0.08462 0.10240 0.11523 Eigenvalues --- 0.13303 0.13768 0.14066 0.14306 0.15160 Eigenvalues --- 0.15841 0.15986 0.15996 0.15998 0.16004 Eigenvalues --- 0.16017 0.16051 0.17228 0.18743 0.19501 Eigenvalues --- 0.19631 0.21287 0.21995 0.22131 0.22373 Eigenvalues --- 0.23428 0.24317 0.24567 0.24997 0.25201 Eigenvalues --- 0.25573 0.27039 0.27618 0.28025 0.30675 Eigenvalues --- 0.33626 0.33937 0.34247 0.34259 0.34263 Eigenvalues --- 0.35193 0.37972 0.38552 0.41439 0.41527 Eigenvalues --- 0.42024 0.48450 0.49206 0.49361 0.50431 Eigenvalues --- 0.51321 0.51376 0.52490 0.54999 0.56367 Eigenvalues --- 0.61012 0.61708 0.63570 0.69498 0.77160 Eigenvalues --- 0.81609 0.93820 0.94052 0.96114 0.99843 Eigenvalues --- 1.026801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.757 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.64102 0.35898 Cosine: 0.757 > 0.500 Length: 1.321 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03795909 RMS(Int)= 0.00054541 Iteration 2 RMS(Cart)= 0.00076217 RMS(Int)= 0.00008208 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00008208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04424 -0.00356 -0.00866 0.00599 -0.00267 3.04157 R2 3.05386 -0.00335 -0.01002 0.00813 -0.00189 3.05197 R3 3.08550 -0.00278 -0.01171 0.01011 -0.00160 3.08390 R4 2.78543 -0.00162 -0.00029 -0.00040 -0.00070 2.78474 R5 2.73629 -0.00151 -0.00688 0.00565 -0.00123 2.73505 R6 1.84512 -0.00404 -0.00350 0.00024 -0.00327 1.84186 R7 1.84626 -0.00448 -0.00336 -0.00070 -0.00406 1.84220 R8 2.68426 -0.00034 -0.00071 0.00119 0.00048 2.68474 R9 1.83058 0.00060 0.00046 0.00016 0.00062 1.83120 R10 2.65669 0.00136 0.00043 0.00221 0.00264 2.65932 R11 1.83177 0.00048 0.00011 0.00044 0.00055 1.83233 R12 2.66491 -0.00090 0.00146 -0.00116 0.00034 2.66525 R13 2.70177 -0.00010 -0.00086 0.00244 0.00150 2.70328 R14 2.30227 0.00048 -0.00019 0.00169 0.00150 2.30377 R15 2.29986 0.00074 0.00102 0.00036 0.00137 2.30123 R16 2.76639 -0.00221 -0.00450 0.00313 -0.00137 2.76502 R17 2.66819 -0.00543 -0.00383 -0.00160 -0.00549 2.66270 R18 2.62052 -0.00207 -0.00030 -0.00245 -0.00276 2.61776 R19 2.62059 -0.00382 -0.00125 -0.00335 -0.00464 2.61595 R20 2.67835 -0.00273 -0.00513 0.00238 -0.00274 2.67561 R21 1.92494 -0.00358 -0.00221 -0.00173 -0.00394 1.92100 R22 2.85382 0.00046 0.00060 0.00001 0.00061 2.85444 R23 2.06959 0.00007 0.00028 0.00001 0.00029 2.06989 R24 2.06871 -0.00017 0.00052 -0.00100 -0.00048 2.06824 R25 2.94982 -0.00152 -0.00157 -0.00140 -0.00286 2.94696 R26 2.07769 -0.00009 0.00008 -0.00035 -0.00027 2.07742 R27 2.90982 0.00013 -0.00069 -0.00033 -0.00110 2.90872 R28 2.07806 -0.00031 0.00039 -0.00110 -0.00071 2.07734 R29 2.94411 -0.00022 0.00035 -0.00276 -0.00239 2.94172 R30 2.05968 0.00217 0.00154 0.00097 0.00251 2.06219 R31 2.07889 -0.00046 0.00007 -0.00113 -0.00106 2.07783 R32 2.76351 -0.00342 -0.00280 -0.00197 -0.00472 2.75879 R33 2.54705 0.00024 -0.00022 0.00153 0.00135 2.54840 R34 2.05894 -0.00335 -0.00278 -0.00158 -0.00436 2.05458 R35 2.05322 -0.00328 -0.00260 -0.00184 -0.00443 2.04879 A1 1.75213 0.00112 0.00347 0.00105 0.00452 1.75665 A2 1.73884 0.00154 0.00234 0.00249 0.00483 1.74367 A3 2.08911 -0.00101 -0.00221 -0.00215 -0.00436 2.08475 A4 1.84652 0.00010 0.00091 0.00025 0.00116 1.84768 A5 1.98148 -0.00025 -0.00283 0.00268 -0.00015 1.98133 A6 2.01747 -0.00104 -0.00054 -0.00371 -0.00425 2.01322 A7 2.08441 -0.00018 0.00815 -0.00790 0.00025 2.08466 A8 1.94085 0.00054 0.00659 -0.00027 0.00632 1.94717 A9 1.92125 0.00052 0.00523 -0.00103 0.00420 1.92546 A10 1.88476 0.00019 -0.00058 0.00046 -0.00012 1.88464 A11 1.89308 -0.00045 0.00151 -0.00587 -0.00436 1.88872 A12 1.89095 0.00078 -0.00476 0.01243 0.00805 1.89900 A13 2.07505 -0.00589 -0.00451 -0.00393 -0.00829 2.06675 A14 2.08541 0.00514 0.00533 0.00334 0.00881 2.09421 A15 2.10909 0.00082 0.00115 -0.00044 0.00066 2.10975 A16 2.25888 -0.00172 -0.00228 -0.00298 -0.00534 2.25354 A17 1.99975 0.00090 0.00020 0.00324 0.00348 2.00323 A18 2.02401 0.00083 0.00214 -0.00024 0.00195 2.02595 A19 1.89107 0.00038 0.00152 -0.00008 0.00144 1.89251 A20 1.90735 -0.00004 0.00106 0.00090 0.00195 1.90930 A21 1.91320 -0.00011 0.00038 -0.00107 -0.00070 1.91250 A22 1.90863 -0.00001 -0.00122 0.00165 0.00044 1.90907 A23 1.92223 -0.00037 -0.00028 -0.00329 -0.00356 1.91867 A24 1.92104 0.00015 -0.00141 0.00189 0.00048 1.92151 A25 1.88818 0.00277 0.00101 0.00255 0.00341 1.89159 A26 1.89289 -0.00054 -0.00353 -0.00065 -0.00384 1.88905 A27 1.94393 -0.00112 -0.00239 -0.00319 -0.00564 1.93829 A28 2.04117 -0.00498 -0.00585 -0.00744 -0.01342 2.02775 A29 1.84550 0.00143 0.00624 0.00216 0.00847 1.85397 A30 1.85225 0.00240 0.00460 0.00647 0.01104 1.86329 A31 1.90813 0.00070 0.00109 -0.00016 0.00090 1.90903 A32 1.84454 -0.00083 -0.00133 -0.00044 -0.00167 1.84287 A33 1.92941 -0.00001 -0.00053 0.00040 -0.00015 1.92925 A34 1.98098 -0.00033 0.00010 -0.00148 -0.00145 1.97953 A35 1.91925 -0.00031 -0.00013 -0.00162 -0.00172 1.91752 A36 1.88029 0.00077 0.00073 0.00341 0.00415 1.88444 A37 1.95666 -0.00010 0.00105 -0.00209 -0.00114 1.95552 A38 1.89739 0.00015 0.00244 0.00236 0.00467 1.90206 A39 1.94360 -0.00046 -0.00150 -0.00513 -0.00657 1.93703 A40 1.79680 0.00062 -0.00009 0.00452 0.00478 1.80158 A41 1.93623 -0.00043 -0.00059 -0.00165 -0.00238 1.93385 A42 1.92757 0.00032 -0.00115 0.00297 0.00174 1.92932 A43 1.88222 0.00077 0.00056 0.00548 0.00594 1.88816 A44 2.00466 0.00001 0.00120 0.00010 0.00123 2.00590 A45 1.95609 -0.00043 -0.00125 -0.00234 -0.00354 1.95255 A46 1.81032 -0.00026 0.00053 -0.00073 -0.00001 1.81031 A47 1.92237 -0.00016 -0.00106 -0.00143 -0.00250 1.91987 A48 1.88224 0.00009 0.00006 -0.00101 -0.00101 1.88124 A49 2.15580 -0.00322 -0.00252 -0.00343 -0.00550 2.15029 A50 2.14608 0.00175 0.00090 0.00047 0.00181 2.14789 A51 1.98107 0.00153 0.00083 0.00287 0.00390 1.98498 A52 2.10612 -0.00063 -0.00004 -0.00160 -0.00165 2.10447 A53 2.22027 -0.00108 -0.00286 -0.00005 -0.00291 2.21736 A54 1.95676 0.00172 0.00291 0.00167 0.00460 1.96135 A55 2.16017 -0.00137 -0.00225 0.00049 -0.00179 2.15839 A56 1.98662 0.00214 0.00228 0.00515 0.00745 1.99407 A57 2.13634 -0.00077 -0.00002 -0.00563 -0.00563 2.13071 A58 2.09824 -0.00098 -0.00060 -0.00121 -0.00176 2.09648 A59 2.06064 0.00087 0.00091 0.00183 0.00272 2.06336 A60 2.12416 0.00011 -0.00025 -0.00065 -0.00092 2.12324 D1 3.03948 0.00063 -0.00282 0.01033 0.00751 3.04699 D2 1.15155 -0.00013 -0.00522 0.00920 0.00398 1.15553 D3 -1.06417 0.00060 -0.00506 0.01338 0.00832 -1.05585 D4 -0.93339 -0.00032 -0.00929 0.01508 0.00580 -0.92759 D5 0.86804 0.00173 -0.00538 0.01817 0.01279 0.88083 D6 3.09849 0.00029 -0.00734 0.01542 0.00808 3.10657 D7 -2.97767 0.00203 -0.01343 0.03640 0.02297 -2.95470 D8 1.49431 0.00030 -0.01815 0.03438 0.01623 1.51054 D9 -0.71445 0.00128 -0.01478 0.03328 0.01849 -0.69595 D10 -3.13318 0.00002 0.00213 -0.00426 -0.00213 -3.13531 D11 1.07170 -0.00017 0.00209 -0.00672 -0.00463 1.06707 D12 -1.03501 -0.00027 0.00294 -0.00894 -0.00600 -1.04101 D13 1.49816 -0.00059 -0.02075 0.01967 -0.00121 1.49694 D14 -2.81037 0.00020 -0.01883 0.02538 0.00670 -2.80368 D15 -0.68284 0.00040 -0.01960 0.02739 0.00777 -0.67507 D16 2.77788 -0.00101 0.04667 -0.11161 -0.06486 2.71302 D17 0.76943 -0.00120 0.04495 -0.11438 -0.06952 0.69991 D18 -1.38655 -0.00097 0.04495 -0.11117 -0.06622 -1.45277 D19 -2.66752 0.00401 -0.02023 0.05630 0.03605 -2.63148 D20 -0.43747 -0.00070 -0.02916 0.04828 0.01902 -0.41845 D21 1.59459 0.00126 -0.02705 0.05394 0.02692 1.62151 D22 2.73672 -0.00003 0.01538 -0.03058 -0.01517 2.72156 D23 0.59855 0.00047 0.01545 -0.02846 -0.01294 0.58561 D24 -1.43129 0.00004 0.01559 -0.03244 -0.01683 -1.44812 D25 1.11460 0.00065 0.03337 0.00574 0.03921 1.15382 D26 -1.02759 0.00268 0.04132 0.00985 0.05107 -0.97652 D27 -3.08430 0.00153 0.03449 0.00447 0.03894 -3.04535 D28 -1.85179 0.00010 0.01908 0.01233 0.03152 -1.82027 D29 2.28920 0.00213 0.02704 0.01644 0.04338 2.33259 D30 0.23249 0.00097 0.02020 0.01106 0.03126 0.26375 D31 0.08894 0.00159 0.01332 0.00944 0.02274 0.11169 D32 -3.02993 -0.00138 -0.02118 0.01373 -0.00751 -3.03744 D33 3.05288 0.00259 0.02814 0.00314 0.03133 3.08422 D34 -0.06598 -0.00038 -0.00636 0.00743 0.00108 -0.06491 D35 3.03813 -0.00032 0.01181 -0.01303 -0.00128 3.03685 D36 -0.11382 -0.00008 0.01380 -0.01093 0.00282 -0.11100 D37 0.07523 -0.00021 -0.00233 -0.00595 -0.00827 0.06696 D38 -3.07672 0.00003 -0.00034 -0.00386 -0.00417 -3.08089 D39 -3.08996 -0.00214 -0.02270 -0.00014 -0.02284 -3.11280 D40 0.02905 0.00074 0.01174 -0.00447 0.00726 0.03631 D41 0.01413 -0.00189 -0.02027 0.00058 -0.01967 -0.00554 D42 3.13315 0.00099 0.01417 -0.00374 0.01043 -3.13961 D43 3.13659 -0.00019 -0.00368 0.00164 -0.00204 3.13454 D44 0.00408 -0.00057 -0.00758 -0.00050 -0.00807 -0.00399 D45 0.03292 -0.00044 -0.00611 0.00084 -0.00527 0.02765 D46 -3.09959 -0.00082 -0.01001 -0.00129 -0.01129 -3.11088 D47 1.22234 0.00022 0.00082 -0.00924 -0.00846 1.21388 D48 -3.00651 -0.00055 -0.00006 -0.01082 -0.01085 -3.01736 D49 -0.89898 -0.00002 0.00085 -0.00861 -0.00775 -0.90673 D50 -2.98335 0.00039 0.00228 -0.00725 -0.00500 -2.98836 D51 -0.92902 -0.00038 0.00140 -0.00883 -0.00740 -0.93642 D52 1.17851 0.00015 0.00232 -0.00662 -0.00429 1.17422 D53 -0.87019 0.00035 -0.00041 -0.00593 -0.00638 -0.87657 D54 1.18414 -0.00043 -0.00129 -0.00751 -0.00877 1.17537 D55 -2.99151 0.00011 -0.00037 -0.00530 -0.00567 -2.99718 D56 2.13441 0.00088 0.03367 -0.04343 -0.00969 2.12472 D57 0.09828 0.00038 0.03037 -0.04781 -0.01739 0.08089 D58 -1.96372 -0.00013 0.03203 -0.05303 -0.02097 -1.98469 D59 -2.00902 0.00054 0.02811 -0.04591 -0.01777 -2.02679 D60 2.23803 0.00005 0.02480 -0.05030 -0.02547 2.21257 D61 0.17604 -0.00047 0.02647 -0.05552 -0.02906 0.14698 D62 0.04403 0.00115 0.03583 -0.04289 -0.00708 0.03694 D63 -1.99211 0.00066 0.03253 -0.04728 -0.01478 -2.00689 D64 2.22908 0.00015 0.03419 -0.05250 -0.01837 2.21072 D65 -2.64260 -0.00006 0.00220 -0.00300 -0.00082 -2.64342 D66 -0.50941 0.00018 0.00415 -0.00058 0.00355 -0.50586 D67 1.50099 0.00008 0.00402 -0.00276 0.00128 1.50227 D68 1.54969 -0.00019 0.00168 -0.00167 0.00001 1.54969 D69 -2.60031 0.00006 0.00363 0.00075 0.00437 -2.59593 D70 -0.58991 -0.00004 0.00351 -0.00143 0.00211 -0.58781 D71 -0.57966 -0.00012 0.00126 -0.00109 0.00018 -0.57948 D72 1.55354 0.00012 0.00321 0.00133 0.00455 1.55808 D73 -2.71926 0.00002 0.00308 -0.00085 0.00228 -2.71698 D74 0.21543 0.00036 -0.02075 0.03417 0.01341 0.22884 D75 -1.83424 -0.00041 -0.02240 0.02792 0.00554 -1.82869 D76 2.41023 -0.00014 -0.02148 0.03034 0.00883 2.41906 D77 2.29329 0.00063 -0.01848 0.03517 0.01672 2.31001 D78 0.24363 -0.00013 -0.02013 0.02892 0.00886 0.25248 D79 -1.79509 0.00014 -0.01920 0.03134 0.01214 -1.78295 D80 -1.92184 0.00062 -0.01975 0.03710 0.01740 -1.90443 D81 2.31169 -0.00014 -0.02139 0.03086 0.00953 2.32122 D82 0.27297 0.00013 -0.02047 0.03328 0.01282 0.28579 D83 -3.13324 -0.00040 -0.00641 0.00044 -0.00597 -3.13921 D84 -0.01009 -0.00023 -0.00201 -0.00146 -0.00348 -0.01356 D85 -0.00146 0.00001 -0.00221 0.00274 0.00054 -0.00092 D86 3.12170 0.00018 0.00220 0.00084 0.00303 3.12473 D87 -0.03781 0.00039 0.00687 0.00030 0.00716 -0.03065 D88 3.12291 0.00021 0.00230 0.00225 0.00454 3.12745 D89 3.11501 0.00012 0.00471 -0.00203 0.00267 3.11768 D90 -0.00746 -0.00006 0.00013 -0.00008 0.00005 -0.00741 Item Value Threshold Converged? Maximum Force 0.005889 0.002500 NO RMS Force 0.001500 0.001667 YES Maximum Displacement 0.186076 0.010000 NO RMS Displacement 0.038054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609529 0.000000 3 O 1.615035 2.481857 0.000000 4 O 1.631929 2.481416 2.590849 0.000000 5 O 7.194771 5.638001 7.979770 7.554630 0.000000 6 O 5.663247 4.356175 6.764484 6.232665 2.629841 7 O 4.384084 2.894637 5.027028 4.463270 3.435905 8 O 1.473619 2.663499 2.584486 2.625626 7.841481 9 O 6.194813 5.111030 7.181459 5.567549 4.274014 10 O 9.273875 8.318964 9.638714 8.385819 7.361007 11 N 6.520102 5.150984 7.079751 6.226193 3.532569 12 N 7.544346 6.501548 8.178312 6.748582 5.524920 13 C 2.641114 1.447328 3.866826 3.050713 4.709182 14 C 5.781268 4.262255 6.403099 5.824919 2.472513 15 C 3.925868 2.399769 4.833219 4.350162 3.278497 16 C 6.291628 4.794007 7.181492 6.421329 1.420704 17 C 5.180382 3.792763 6.271499 5.451224 2.424932 18 C 6.601667 5.427589 7.353121 6.006075 4.305764 19 C 8.350809 7.286925 8.755333 7.597443 6.188785 20 C 7.325473 5.981889 7.622879 7.041688 4.365456 21 C 8.182673 6.974150 8.424940 7.684455 5.590561 22 H 2.172201 3.353894 2.982556 0.974850 8.466161 23 H 2.171510 2.599985 0.974668 2.707002 7.800179 24 H 8.036176 6.472513 8.784930 8.297415 0.969028 25 H 6.619126 5.299549 7.721976 7.121833 2.347552 26 H 7.842343 6.940497 8.574591 6.883286 6.215775 27 H 2.899246 2.085042 4.275166 3.539310 4.991898 28 H 2.890403 2.086679 4.209518 2.677287 5.101477 29 H 6.265706 4.693819 6.680829 6.497813 2.424470 30 H 4.140584 2.586100 4.824307 4.907947 3.284090 31 H 6.931844 5.529019 7.916013 6.846611 2.078371 32 H 5.213995 4.037452 6.478602 5.221770 3.248951 33 H 7.430883 6.015721 7.584177 7.366023 4.223846 34 H 8.937288 7.746873 9.022475 8.475653 6.353615 6 7 8 9 10 6 O 0.000000 7 O 3.536314 0.000000 8 O 5.897219 5.454942 0.000000 9 O 4.633081 2.988040 7.112379 0.000000 10 O 8.754386 6.028340 10.555212 4.577906 0.000000 11 N 4.864278 2.330568 7.657030 2.313636 4.066253 12 N 6.595008 4.142026 8.703890 2.289974 2.289504 13 C 3.206296 2.400410 3.304065 4.118320 7.924051 14 C 3.581404 1.410390 6.791778 2.788659 5.523857 15 C 2.387779 1.430513 4.678332 3.642416 7.331417 16 C 2.500075 2.407816 7.030382 2.910863 6.433851 17 C 1.407254 2.366224 5.708807 3.281890 7.410437 18 C 5.214751 2.938028 7.683615 1.219102 3.600746 19 C 7.589913 4.865767 9.617029 3.626831 1.217760 20 C 6.024025 3.284136 8.572972 3.556148 3.579269 21 C 7.249194 4.420980 9.488045 4.077258 2.399223 22 H 7.019734 5.423180 2.740020 6.316953 9.055601 23 H 6.893885 4.673427 3.414101 6.839800 8.907715 24 H 3.532985 4.038890 8.743216 4.457999 7.079008 25 H 0.969625 4.157521 6.841386 4.852419 8.900846 26 H 7.061463 4.814751 8.939757 2.477422 2.486060 27 H 2.944310 3.340802 3.040632 4.815685 8.886246 28 H 3.776667 2.581567 3.627614 3.493766 7.348278 29 H 3.968951 2.076489 7.290303 3.843414 5.941256 30 H 2.431521 2.087623 4.801396 4.642651 8.065689 31 H 3.153055 3.104575 7.658947 2.414257 6.009333 32 H 2.083812 2.838994 5.675634 2.809287 7.274083 33 H 6.027756 3.415638 8.669896 4.391320 4.515434 34 H 8.149002 5.280029 10.286538 5.161201 2.706296 11 12 13 14 15 11 N 0.000000 12 N 2.339150 0.000000 13 C 4.556587 5.875233 0.000000 14 C 1.463186 3.687073 3.603016 0.000000 15 C 3.533548 5.293393 1.510503 2.310039 0.000000 16 C 2.566390 4.403234 3.753128 1.559463 2.435029 17 C 3.600316 5.231470 2.549313 2.442497 1.539228 18 C 1.409040 1.384301 4.666439 2.467491 3.977657 19 C 2.851419 1.415874 6.856155 4.309087 6.170944 20 C 1.385259 2.679432 5.640432 2.467004 4.601123 21 C 2.410132 2.389522 6.675138 3.728077 5.785100 22 H 7.126728 7.478651 3.894372 6.771522 5.263976 23 H 6.551639 7.595717 3.981150 6.011346 4.757627 24 H 3.559235 5.409681 5.552388 2.838297 4.117747 25 H 5.084634 6.767228 4.116235 3.894184 3.199385 26 H 3.247875 1.016547 6.248551 4.487199 5.847724 27 H 5.439779 6.762038 1.095336 4.382289 2.139978 28 H 4.379254 5.278276 1.094465 3.736547 2.146301 29 H 2.061136 4.399739 4.255161 1.099322 2.857269 30 H 4.145515 6.139913 2.149087 2.768101 1.099283 31 H 2.614611 3.937442 4.378243 2.198066 3.267426 32 H 3.844990 5.005480 2.633199 3.021506 2.176219 33 H 2.082855 3.763533 5.809010 2.581015 4.646270 34 H 3.394157 3.381711 7.572799 4.593737 6.659297 16 17 18 19 20 16 C 0.000000 17 C 1.556690 0.000000 18 C 3.084568 3.848637 0.000000 19 C 5.259959 6.257859 2.528675 0.000000 20 C 3.715137 4.847389 2.430616 2.434279 0.000000 21 C 4.885693 6.008794 2.858400 1.459890 1.348555 22 H 7.317488 6.292934 6.810658 8.341692 7.941655 23 H 6.969164 6.246665 6.868819 8.057598 6.964547 24 H 1.951267 3.245362 4.339322 5.955925 4.221428 25 H 2.540154 1.942581 5.420552 7.752425 6.224064 26 H 5.022981 5.699207 2.032026 2.074491 3.695658 27 H 4.193833 2.740749 5.508327 7.814908 6.585297 28 H 3.923101 2.856727 4.171083 6.360672 5.525949 29 H 2.151526 3.120300 3.348415 4.733977 2.484665 30 H 2.896923 2.149821 4.842047 6.877976 5.022311 31 H 1.091265 2.192328 2.715124 4.912749 3.821993 32 H 2.162871 1.099540 3.679937 6.200005 5.200345 33 H 3.871290 5.010138 3.371389 3.440524 1.087238 34 H 5.795627 6.958432 3.942456 2.191721 2.128030 21 22 23 24 25 21 C 0.000000 22 H 8.517688 0.000000 23 H 7.692383 3.228335 0.000000 24 H 5.341879 9.214238 8.538893 0.000000 25 H 7.424058 7.904619 7.822658 3.115200 0.000000 26 H 3.312004 7.519621 8.032569 6.117404 7.222262 27 H 7.657805 4.221446 4.607258 5.893822 3.869344 28 H 6.403385 3.475587 4.236971 5.846831 4.581530 29 H 3.832953 7.466647 6.251341 2.699311 4.227454 30 H 6.291473 5.815217 4.798036 4.180451 3.250558 31 H 4.788930 7.694058 7.685261 2.208215 2.998232 32 H 6.209429 5.979170 6.484167 3.924603 2.482442 33 H 2.134975 8.300880 6.923800 4.094422 6.235041 34 H 1.084172 9.301837 8.230646 6.044743 8.315605 26 27 28 29 30 26 H 0.000000 27 H 7.078235 0.000000 28 H 5.509476 1.794817 0.000000 29 H 5.297653 4.996704 4.583535 0.000000 30 H 6.782126 2.522457 3.054123 2.905626 0.000000 31 H 4.427827 4.798786 4.302895 2.925192 3.900912 32 H 5.285834 2.755719 2.546749 3.909445 3.035201 33 H 4.779099 6.725605 5.892500 2.123597 4.827432 34 H 4.226116 8.574548 7.356420 4.499965 7.062237 31 32 33 34 31 H 0.000000 32 H 2.294619 0.000000 33 H 4.215118 5.567235 0.000000 34 H 5.756911 7.231250 2.494946 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.018610 -1.105915 0.060576 2 8 0 -2.758531 -0.221660 0.530553 3 8 0 -4.340018 -1.914329 1.421274 4 8 0 -3.264908 -2.168564 -0.922227 5 8 0 1.489660 3.482494 0.669017 6 8 0 -0.870080 3.569285 -0.488635 7 8 0 0.077296 0.350558 0.628410 8 8 0 -5.197175 -0.437277 -0.518613 9 8 0 1.784919 0.005759 -1.799248 10 8 0 5.076904 -2.854575 -0.406932 11 7 0 2.383135 0.072825 0.434706 12 7 0 3.437636 -1.392522 -1.052710 13 6 0 -2.058398 0.591716 -0.440524 14 6 0 1.313279 1.017819 0.756121 15 6 0 -0.924886 1.302692 0.260391 16 6 0 1.258876 2.315275 -0.107345 17 6 0 -0.208058 2.335311 -0.627910 18 6 0 2.477605 -0.409257 -0.885925 19 6 0 4.284236 -1.987507 -0.086294 20 6 0 3.146666 -0.480087 1.449719 21 6 0 4.069989 -1.442695 1.251075 22 1 0 -3.919141 -2.683279 -1.429554 23 1 0 -3.549097 -2.370593 1.762224 24 1 0 2.447268 3.619563 0.725722 25 1 0 -0.241954 4.276142 -0.703075 26 1 0 3.520538 -1.750586 -2.000490 27 1 0 -2.748112 1.332253 -0.859643 28 1 0 -1.662858 -0.046672 -1.236679 29 1 0 1.485396 1.335092 1.794496 30 1 0 -1.304913 1.825750 1.149443 31 1 0 1.960306 2.255560 -0.941185 32 1 0 -0.198637 1.991065 -1.672130 33 1 0 2.945602 -0.067359 2.435272 34 1 0 4.658945 -1.843472 2.068350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3924464 0.1515737 0.1222571 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1971.1516161267 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72345906 A.U. after 12 cycles Convg = 0.6982D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003124505 RMS 0.000766277 Step number 7 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00216 0.00234 0.00449 0.00966 0.01325 Eigenvalues --- 0.01506 0.02052 0.02451 0.02467 0.02599 Eigenvalues --- 0.02659 0.02670 0.02738 0.02810 0.02855 Eigenvalues --- 0.02960 0.03478 0.03672 0.04284 0.04629 Eigenvalues --- 0.05008 0.05262 0.05297 0.05425 0.05502 Eigenvalues --- 0.05515 0.05580 0.05833 0.05904 0.06192 Eigenvalues --- 0.06453 0.07755 0.08432 0.10329 0.11531 Eigenvalues --- 0.13439 0.13777 0.14131 0.14315 0.14669 Eigenvalues --- 0.15854 0.15964 0.15997 0.16001 0.16004 Eigenvalues --- 0.16017 0.16100 0.17093 0.18474 0.19503 Eigenvalues --- 0.19962 0.21305 0.22002 0.22097 0.22344 Eigenvalues --- 0.22969 0.24346 0.24588 0.25002 0.25241 Eigenvalues --- 0.25568 0.27188 0.27547 0.28006 0.30807 Eigenvalues --- 0.33628 0.33939 0.34240 0.34249 0.34277 Eigenvalues --- 0.35160 0.38040 0.38551 0.40606 0.41500 Eigenvalues --- 0.41744 0.47176 0.48453 0.49426 0.50303 Eigenvalues --- 0.51334 0.51362 0.51816 0.54850 0.56249 Eigenvalues --- 0.60859 0.61082 0.62998 0.69747 0.77165 Eigenvalues --- 0.81348 0.93791 0.94056 0.96133 0.99844 Eigenvalues --- 1.023131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.830 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.92993 -0.92993 Cosine: 0.987 > 0.970 Length: 1.013 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.10187489 RMS(Int)= 0.02048175 Iteration 2 RMS(Cart)= 0.02088163 RMS(Int)= 0.00163554 Iteration 3 RMS(Cart)= 0.00160728 RMS(Int)= 0.00031774 Iteration 4 RMS(Cart)= 0.00000607 RMS(Int)= 0.00031772 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04157 -0.00302 -0.00248 0.00547 0.00299 3.04456 R2 3.05197 -0.00312 -0.00175 0.00834 0.00659 3.05856 R3 3.08390 -0.00255 -0.00149 0.01204 0.01055 3.09445 R4 2.78474 -0.00094 -0.00065 -0.00093 -0.00158 2.78316 R5 2.73505 -0.00130 -0.00115 0.00597 0.00482 2.73987 R6 1.84186 -0.00252 -0.00304 -0.00110 -0.00414 1.83772 R7 1.84220 -0.00268 -0.00377 -0.00224 -0.00602 1.83618 R8 2.68474 0.00058 0.00045 0.00540 0.00586 2.69060 R9 1.83120 0.00007 0.00058 -0.00070 -0.00013 1.83107 R10 2.65932 0.00086 0.00245 0.00470 0.00715 2.66648 R11 1.83233 0.00038 0.00051 0.00139 0.00190 1.83422 R12 2.66525 -0.00040 0.00032 -0.00288 -0.00290 2.66236 R13 2.70328 0.00005 0.00140 0.00334 0.00486 2.70813 R14 2.30377 0.00065 0.00139 0.00342 0.00481 2.30858 R15 2.30123 0.00030 0.00128 0.00057 0.00185 2.30308 R16 2.76502 -0.00086 -0.00127 0.00355 0.00228 2.76730 R17 2.66270 -0.00255 -0.00511 -0.00383 -0.00890 2.65380 R18 2.61776 -0.00156 -0.00257 -0.00558 -0.00815 2.60961 R19 2.61595 -0.00247 -0.00431 -0.00686 -0.01114 2.60481 R20 2.67561 -0.00174 -0.00255 0.00239 -0.00015 2.67546 R21 1.92100 -0.00185 -0.00367 -0.00256 -0.00623 1.91477 R22 2.85444 0.00036 0.00057 0.00112 0.00169 2.85612 R23 2.06989 -0.00008 0.00027 -0.00074 -0.00047 2.06942 R24 2.06824 0.00008 -0.00044 -0.00016 -0.00060 2.06764 R25 2.94696 -0.00020 -0.00266 0.00043 -0.00258 2.94438 R26 2.07742 -0.00020 -0.00025 -0.00169 -0.00194 2.07548 R27 2.90872 0.00031 -0.00102 0.00260 0.00196 2.91068 R28 2.07734 -0.00014 -0.00066 -0.00154 -0.00220 2.07515 R29 2.94172 -0.00122 -0.00222 -0.01354 -0.01561 2.92610 R30 2.06219 0.00058 0.00234 0.00047 0.00280 2.06499 R31 2.07783 -0.00040 -0.00098 -0.00302 -0.00400 2.07383 R32 2.75879 -0.00224 -0.00439 -0.00467 -0.00911 2.74969 R33 2.54840 0.00003 0.00125 0.00198 0.00320 2.55160 R34 2.05458 -0.00170 -0.00406 -0.00213 -0.00619 2.04839 R35 2.04879 -0.00174 -0.00412 -0.00283 -0.00695 2.04184 A1 1.75665 0.00033 0.00420 -0.00251 0.00169 1.75834 A2 1.74367 0.00079 0.00449 0.00366 0.00814 1.75181 A3 2.08475 -0.00026 -0.00405 0.00060 -0.00344 2.08130 A4 1.84768 0.00001 0.00108 -0.00067 0.00039 1.84808 A5 1.98133 -0.00019 -0.00014 0.00303 0.00290 1.98423 A6 2.01322 -0.00049 -0.00395 -0.00407 -0.00802 2.00520 A7 2.08466 -0.00025 0.00024 -0.01295 -0.01271 2.07195 A8 1.94717 0.00010 0.00588 -0.00245 0.00342 1.95059 A9 1.92546 -0.00018 0.00391 -0.00806 -0.00415 1.92131 A10 1.88464 0.00015 -0.00011 0.00299 0.00288 1.88752 A11 1.88872 -0.00016 -0.00405 -0.00597 -0.01002 1.87871 A12 1.89900 -0.00025 0.00749 0.01425 0.01936 1.91837 A13 2.06675 -0.00143 -0.00771 -0.00235 -0.01011 2.05665 A14 2.09421 0.00130 0.00819 0.00026 0.00837 2.10258 A15 2.10975 0.00014 0.00061 -0.00043 0.00024 2.10999 A16 2.25354 -0.00078 -0.00496 -0.00403 -0.00892 2.24462 A17 2.00323 0.00047 0.00323 0.00487 0.00805 2.01128 A18 2.02595 0.00031 0.00181 -0.00076 0.00101 2.02696 A19 1.89251 0.00018 0.00134 -0.00055 0.00079 1.89330 A20 1.90930 -0.00012 0.00181 -0.00317 -0.00136 1.90794 A21 1.91250 -0.00010 -0.00065 -0.00075 -0.00140 1.91110 A22 1.90907 -0.00000 0.00041 0.00162 0.00202 1.91109 A23 1.91867 0.00003 -0.00331 0.00059 -0.00272 1.91595 A24 1.92151 0.00001 0.00044 0.00220 0.00264 1.92416 A25 1.89159 0.00060 0.00318 -0.00234 0.00136 1.89295 A26 1.88905 -0.00000 -0.00358 0.00654 0.00124 1.89029 A27 1.93829 -0.00031 -0.00524 0.00211 -0.00279 1.93550 A28 2.02775 -0.00130 -0.01248 -0.00602 -0.01786 2.00989 A29 1.85397 0.00019 0.00788 -0.00957 -0.00185 1.85212 A30 1.86329 0.00081 0.01027 0.00941 0.02001 1.88330 A31 1.90903 0.00014 0.00083 -0.00477 -0.00371 1.90532 A32 1.84287 0.00002 -0.00155 0.00667 0.00445 1.84732 A33 1.92925 -0.00019 -0.00014 -0.00436 -0.00441 1.92484 A34 1.97953 -0.00032 -0.00134 -0.00485 -0.00565 1.97388 A35 1.91752 0.00009 -0.00160 0.00212 0.00039 1.91792 A36 1.88444 0.00026 0.00386 0.00524 0.00897 1.89341 A37 1.95552 0.00016 -0.00106 -0.00021 -0.00083 1.95470 A38 1.90206 -0.00043 0.00435 -0.01267 -0.00789 1.89417 A39 1.93703 -0.00007 -0.00611 -0.00192 -0.00833 1.92870 A40 1.80158 0.00034 0.00444 0.00515 0.00813 1.80971 A41 1.93385 -0.00007 -0.00221 0.00523 0.00330 1.93715 A42 1.92932 0.00010 0.00162 0.00465 0.00666 1.93597 A43 1.88816 0.00067 0.00552 0.01342 0.01928 1.90743 A44 2.00590 -0.00033 0.00115 -0.00810 -0.00677 1.99913 A45 1.95255 -0.00016 -0.00329 -0.00178 -0.00536 1.94719 A46 1.81031 -0.00014 -0.00001 0.00018 -0.00069 1.80962 A47 1.91987 -0.00004 -0.00233 0.00295 0.00082 1.92069 A48 1.88124 -0.00000 -0.00094 -0.00606 -0.00682 1.87442 A49 2.15029 -0.00094 -0.00512 -0.00431 -0.00974 2.14056 A50 2.14789 0.00008 0.00168 0.00026 0.00162 2.14951 A51 1.98498 0.00086 0.00363 0.00405 0.00754 1.99252 A52 2.10447 -0.00034 -0.00153 -0.00234 -0.00387 2.10060 A53 2.21736 -0.00046 -0.00271 0.00054 -0.00217 2.21519 A54 1.96135 0.00079 0.00427 0.00178 0.00604 1.96740 A55 2.15839 -0.00060 -0.00166 -0.00027 -0.00193 2.15646 A56 1.99407 0.00074 0.00693 0.00407 0.01100 2.00507 A57 2.13071 -0.00014 -0.00524 -0.00383 -0.00907 2.12163 A58 2.09648 -0.00043 -0.00164 -0.00111 -0.00281 2.09367 A59 2.06336 0.00038 0.00253 0.00225 0.00481 2.06816 A60 2.12324 0.00005 -0.00085 -0.00112 -0.00195 2.12129 D1 3.04699 0.00048 0.00699 0.02302 0.03003 3.07702 D2 1.15553 0.00019 0.00370 0.02340 0.02709 1.18262 D3 -1.05585 0.00034 0.00773 0.02531 0.03304 -1.02281 D4 -0.92759 0.00012 0.00539 0.03428 0.03967 -0.88792 D5 0.88083 0.00108 0.01189 0.03718 0.04908 0.92991 D6 3.10657 0.00033 0.00752 0.03352 0.04103 -3.13558 D7 -2.95470 0.00135 0.02136 0.07629 0.09766 -2.85704 D8 1.51054 0.00074 0.01509 0.07790 0.09299 1.60354 D9 -0.69595 0.00131 0.01720 0.07731 0.09450 -0.60146 D10 -3.13531 -0.00014 -0.00198 -0.01591 -0.01789 3.12999 D11 1.06707 -0.00017 -0.00430 -0.01570 -0.02001 1.04706 D12 -1.04101 -0.00005 -0.00558 -0.01596 -0.02154 -1.06255 D13 1.49694 -0.00001 -0.00113 0.05070 0.05019 1.54713 D14 -2.80368 0.00023 0.00623 0.04933 0.05492 -2.74876 D15 -0.67507 0.00002 0.00723 0.04546 0.05272 -0.62235 D16 2.71302 -0.00123 -0.06032 -0.29003 -0.35070 2.36231 D17 0.69991 -0.00131 -0.06465 -0.29452 -0.35877 0.34113 D18 -1.45277 -0.00092 -0.06158 -0.27848 -0.34008 -1.79284 D19 -2.63148 0.00102 0.03352 0.09831 0.13192 -2.49955 D20 -0.41845 -0.00019 0.01769 0.09361 0.11147 -0.30697 D21 1.62151 0.00061 0.02503 0.11010 0.13492 1.75643 D22 2.72156 -0.00026 -0.01410 -0.06848 -0.08290 2.63865 D23 0.58561 0.00004 -0.01204 -0.06400 -0.07673 0.50888 D24 -1.44812 -0.00018 -0.01565 -0.07173 -0.08759 -1.53570 D25 1.15382 0.00028 0.03647 0.00033 0.03618 1.19000 D26 -0.97652 0.00072 0.04749 -0.00222 0.04584 -0.93068 D27 -3.04535 0.00034 0.03622 -0.00364 0.03260 -3.01275 D28 -1.82027 0.00018 0.02932 0.01717 0.04589 -1.77438 D29 2.33259 0.00062 0.04034 0.01463 0.05554 2.38813 D30 0.26375 0.00023 0.02907 0.01320 0.04231 0.30606 D31 0.11169 0.00052 0.02115 0.01773 0.03873 0.15041 D32 -3.03744 -0.00042 -0.00699 0.01713 0.01015 -3.02728 D33 3.08422 0.00074 0.02914 0.00080 0.02978 3.11400 D34 -0.06491 -0.00020 0.00100 0.00020 0.00121 -0.06370 D35 3.03685 -0.00006 -0.00119 -0.01615 -0.01742 3.01943 D36 -0.11100 -0.00005 0.00263 -0.02117 -0.01857 -0.12957 D37 0.06696 -0.00002 -0.00769 0.00129 -0.00644 0.06052 D38 -3.08089 -0.00001 -0.00388 -0.00372 -0.00759 -3.08848 D39 -3.11280 -0.00068 -0.02124 -0.00310 -0.02451 -3.13731 D40 0.03631 0.00026 0.00675 -0.00248 0.00429 0.04060 D41 -0.00554 -0.00057 -0.01829 -0.00022 -0.01864 -0.02418 D42 -3.13961 0.00037 0.00970 0.00040 0.01015 -3.12946 D43 3.13454 -0.00009 -0.00190 -0.00104 -0.00293 3.13162 D44 -0.00399 -0.00015 -0.00750 0.00277 -0.00475 -0.00874 D45 0.02765 -0.00021 -0.00490 -0.00404 -0.00895 0.01870 D46 -3.11088 -0.00026 -0.01050 -0.00022 -0.01078 -3.12165 D47 1.21388 0.00000 -0.00787 -0.01462 -0.02230 1.19158 D48 -3.01736 -0.00009 -0.01009 -0.01247 -0.02270 -3.04006 D49 -0.90673 0.00009 -0.00720 -0.00751 -0.01475 -0.92147 D50 -2.98836 -0.00004 -0.00465 -0.01783 -0.02231 -3.01066 D51 -0.93642 -0.00013 -0.00688 -0.01569 -0.02270 -0.95912 D52 1.17422 0.00005 -0.00399 -0.01072 -0.01475 1.15947 D53 -0.87657 -0.00001 -0.00593 -0.01372 -0.01947 -0.89604 D54 1.17537 -0.00009 -0.00816 -0.01157 -0.01987 1.15550 D55 -2.99718 0.00009 -0.00527 -0.00661 -0.01192 -3.00909 D56 2.12472 0.00001 -0.00901 -0.09559 -0.10475 2.01997 D57 0.08089 0.00025 -0.01617 -0.08354 -0.09974 -0.01885 D58 -1.98469 -0.00002 -0.01950 -0.09432 -0.11376 -2.09845 D59 -2.02679 -0.00011 -0.01652 -0.09772 -0.11430 -2.14109 D60 2.21257 0.00013 -0.02368 -0.08568 -0.10929 2.10327 D61 0.14698 -0.00014 -0.02702 -0.09645 -0.12331 0.02367 D62 0.03694 -0.00007 -0.00659 -0.10674 -0.11332 -0.07638 D63 -2.00689 0.00017 -0.01374 -0.09469 -0.10831 -2.11520 D64 2.21072 -0.00010 -0.01708 -0.10547 -0.12233 2.08839 D65 -2.64342 0.00019 -0.00076 0.01118 0.01057 -2.63285 D66 -0.50586 0.00006 0.00330 0.00853 0.01200 -0.49386 D67 1.50227 -0.00003 0.00119 0.00295 0.00416 1.50643 D68 1.54969 0.00019 0.00001 0.01540 0.01542 1.56511 D69 -2.59593 0.00007 0.00407 0.01276 0.01685 -2.57908 D70 -0.58781 -0.00002 0.00196 0.00717 0.00901 -0.57880 D71 -0.57948 0.00010 0.00017 0.01214 0.01224 -0.56724 D72 1.55808 -0.00002 0.00423 0.00950 0.01367 1.57175 D73 -2.71698 -0.00011 0.00212 0.00391 0.00583 -2.71115 D74 0.22884 0.00021 0.01247 0.05937 0.07184 0.30068 D75 -1.82869 -0.00035 0.00516 0.04711 0.05233 -1.77636 D76 2.41906 -0.00024 0.00821 0.04630 0.05467 2.47373 D77 2.31001 0.00038 0.01555 0.05599 0.07148 2.38149 D78 0.25248 -0.00018 0.00824 0.04373 0.05197 0.30445 D79 -1.78295 -0.00007 0.01129 0.04292 0.05431 -1.72864 D80 -1.90443 0.00053 0.01618 0.06714 0.08315 -1.82128 D81 2.32122 -0.00003 0.00887 0.05488 0.06364 2.38486 D82 0.28579 0.00008 0.01192 0.05406 0.06598 0.35177 D83 -3.13921 -0.00010 -0.00555 0.00329 -0.00226 -3.14147 D84 -0.01356 0.00000 -0.00323 0.00509 0.00185 -0.01171 D85 -0.00092 -0.00004 0.00050 -0.00084 -0.00029 -0.00121 D86 3.12473 0.00006 0.00282 0.00096 0.00382 3.12855 D87 -0.03065 0.00013 0.00666 -0.00102 0.00565 -0.02500 D88 3.12745 0.00002 0.00422 -0.00291 0.00135 3.12880 D89 3.11768 0.00012 0.00248 0.00435 0.00680 3.12448 D90 -0.00741 0.00001 0.00005 0.00245 0.00250 -0.00491 Item Value Threshold Converged? Maximum Force 0.003125 0.002500 NO RMS Force 0.000766 0.001667 YES Maximum Displacement 0.387177 0.010000 NO RMS Displacement 0.105204 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.611110 0.000000 3 O 1.618523 2.487497 0.000000 4 O 1.637514 2.495404 2.598479 0.000000 5 O 7.153992 5.599108 7.952218 7.537600 0.000000 6 O 5.689296 4.397282 6.805965 6.274209 2.617673 7 O 4.379993 2.881966 5.040368 4.487899 3.389085 8 O 1.472782 2.661498 2.589218 2.623084 7.782089 9 O 6.072908 5.002785 7.142416 5.491110 4.193810 10 O 9.036882 8.149713 9.520380 8.063622 7.425890 11 N 6.445940 5.096624 7.073600 6.125629 3.571339 12 N 7.345330 6.349381 8.087620 6.510940 5.547176 13 C 2.634834 1.449879 3.871730 3.071466 4.674369 14 C 5.775324 4.262156 6.432665 5.815848 2.473189 15 C 3.925302 2.403233 4.848169 4.376469 3.237483 16 C 6.276283 4.784638 7.190163 6.423872 1.423802 17 C 5.172692 3.795538 6.281429 5.465410 2.413709 18 C 6.459703 5.312317 7.298703 5.857702 4.302815 19 C 8.148978 7.139647 8.662514 7.322399 6.248998 20 C 7.244126 5.929741 7.617029 6.895005 4.451019 21 C 8.043150 6.879291 8.378660 7.460257 5.685129 22 H 2.172164 3.351660 3.029454 0.971666 8.410130 23 H 2.175404 2.590899 0.972479 2.736252 7.762483 24 H 8.014446 6.454103 8.786119 8.299812 0.968961 25 H 6.627551 5.280159 7.694915 7.177972 2.136356 26 H 7.614532 6.766680 8.464425 6.628231 6.216106 27 H 2.879617 2.086095 4.260467 3.549286 4.973295 28 H 2.888840 2.087651 4.222612 2.703618 5.060977 29 H 6.324353 4.758303 6.769797 6.526724 2.446199 30 H 4.143576 2.595530 4.841469 4.935289 3.244481 31 H 6.945649 5.548602 7.956599 6.885918 2.076387 32 H 5.195412 4.031378 6.476772 5.224358 3.250130 33 H 7.412778 6.021728 7.626993 7.270972 4.338126 34 H 8.799462 7.657545 8.978274 8.234387 6.464442 6 7 8 9 10 6 O 0.000000 7 O 3.553891 0.000000 8 O 5.894471 5.432950 0.000000 9 O 4.397874 3.015709 6.910493 0.000000 10 O 8.638133 6.006940 10.261067 4.574505 0.000000 11 N 4.834809 2.331469 7.553287 2.305525 4.058246 12 N 6.443440 4.137740 8.440822 2.287896 2.287744 13 C 3.231327 2.400059 3.275713 3.950157 7.712699 14 C 3.608608 1.408858 6.768033 2.765452 5.515572 15 C 2.408164 1.433082 4.653980 3.523519 7.243316 16 C 2.490715 2.406546 6.989744 2.806723 6.401330 17 C 1.411039 2.373060 5.673596 3.073060 7.274210 18 C 5.074162 2.946173 7.484246 1.221646 3.590843 19 C 7.491401 4.845151 9.366849 3.621866 1.218738 20 C 6.044346 3.265192 8.476253 3.547595 3.575674 21 C 7.234869 4.399171 9.324341 4.071966 2.394392 22 H 6.999318 5.429822 2.705650 6.190678 8.692997 23 H 6.928164 4.684677 3.417550 6.857895 8.845692 24 H 3.492301 4.025955 8.694316 4.430971 7.227389 25 H 0.970630 4.055778 6.861757 4.664949 8.760312 26 H 6.858941 4.816738 8.628764 2.481000 2.482176 27 H 2.978771 3.343512 2.992865 4.601967 8.653053 28 H 3.782695 2.585237 3.602386 3.309823 7.044719 29 H 4.081358 2.072422 7.348934 3.815308 5.943145 30 H 2.462217 2.085852 4.781763 4.543815 8.061057 31 H 3.116597 3.150554 7.638255 2.352520 5.960576 32 H 2.081764 2.847131 5.628792 2.521678 7.022204 33 H 6.129880 3.403036 8.654987 4.385055 4.504554 34 H 8.161834 5.249473 10.133399 5.152349 2.702841 11 12 13 14 15 11 N 0.000000 12 N 2.335997 0.000000 13 C 4.472638 5.673870 0.000000 14 C 1.464394 3.678239 3.593126 0.000000 15 C 3.509324 5.194733 1.511395 2.326803 0.000000 16 C 2.551879 4.353533 3.739262 1.558100 2.428670 17 C 3.540133 5.076070 2.546184 2.442784 1.540267 18 C 1.404330 1.378408 4.504709 2.457070 3.890022 19 C 2.842469 1.415793 6.667824 4.300259 6.093038 20 C 1.380944 2.679705 5.561016 2.470287 4.596790 21 C 2.406553 2.390242 6.548056 3.730213 5.754921 22 H 7.000657 7.199147 3.867467 6.737574 5.251890 23 H 6.562440 7.562697 3.985299 6.037598 4.767935 24 H 3.649067 5.506518 5.530105 2.864296 4.095652 25 H 4.960204 6.614529 4.133353 3.774877 3.127974 26 H 3.243422 1.013250 6.019591 4.475493 5.728072 27 H 5.359272 6.534155 1.095090 4.384249 2.142048 28 H 4.237500 5.003372 1.094146 3.693569 2.144873 29 H 2.060036 4.395905 4.309334 1.098298 2.935445 30 H 4.184148 6.104054 2.149282 2.825017 1.098120 31 H 2.590277 3.889750 4.392553 2.200359 3.287353 32 H 3.715329 4.746989 2.625394 2.987973 2.176151 33 H 2.083655 3.761182 5.795053 2.598611 4.695664 34 H 3.386371 3.380050 7.453636 4.593758 6.639642 16 17 18 19 20 16 C 0.000000 17 C 1.548427 0.000000 18 C 3.030092 3.704140 0.000000 19 C 5.229104 6.134261 2.517918 0.000000 20 C 3.721031 4.814143 2.422929 2.429535 0.000000 21 C 4.884438 5.944658 2.850323 1.455071 1.350246 22 H 7.277495 6.252966 6.623620 8.033247 7.779078 23 H 6.976450 6.255081 6.859948 8.011328 6.965842 24 H 1.955881 3.227843 4.398808 6.095024 4.363689 25 H 2.428731 1.939926 5.269913 7.613180 6.115212 26 H 4.958912 5.513538 2.029215 2.072442 3.692816 27 H 4.190155 2.747547 5.326201 7.612611 6.519489 28 H 3.894174 2.840672 3.956364 6.084178 5.366393 29 H 2.164752 3.178324 3.336948 4.734015 2.496732 30 H 2.904283 2.156571 4.803349 6.881546 5.106563 31 H 1.092747 2.190944 2.677582 4.865587 3.793534 32 H 2.148967 1.097422 3.452206 5.967931 5.080650 33 H 3.907703 5.038865 3.365947 3.429671 1.083962 34 H 5.800912 6.908693 3.930709 2.187449 2.125320 21 22 23 24 25 21 C 0.000000 22 H 8.273420 0.000000 23 H 7.667192 3.313915 0.000000 24 H 5.507025 9.177599 8.536130 0.000000 25 H 7.310585 7.921051 7.767141 2.888144 0.000000 26 H 3.308593 7.211337 7.996198 6.192705 7.059143 27 H 7.536183 4.168156 4.592677 5.877873 3.945846 28 H 6.184367 3.449134 4.258561 5.817428 4.624538 29 H 3.846557 7.479405 6.316648 2.717924 4.118930 30 H 6.355500 5.809686 4.803290 4.162109 3.116761 31 H 4.754658 7.685652 7.732814 2.193003 2.931099 32 H 6.042852 5.919008 6.486489 3.913741 2.599837 33 H 2.128440 8.197547 6.951412 4.247209 6.157905 34 H 1.080495 9.044950 8.199496 6.225177 8.209343 26 27 28 29 30 26 H 0.000000 27 H 6.805429 0.000000 28 H 5.213848 1.796010 0.000000 29 H 5.289277 5.076515 4.585690 0.000000 30 H 6.714773 2.518759 3.052858 3.053301 0.000000 31 H 4.375522 4.813765 4.308974 2.901643 3.920396 32 H 4.994656 2.761850 2.523736 3.921110 3.037670 33 H 4.773847 6.738998 5.794916 2.155449 4.976596 34 H 4.220803 8.466604 7.137771 4.514310 7.147367 31 32 33 34 31 H 0.000000 32 H 2.295619 0.000000 33 H 4.201649 5.513652 0.000000 34 H 5.720420 7.074677 2.482813 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.958438 -1.093248 0.047341 2 8 0 -2.722362 -0.186045 0.542089 3 8 0 -4.384870 -1.805780 1.436610 4 8 0 -3.160394 -2.233882 -0.814940 5 8 0 1.472022 3.520323 0.683478 6 8 0 -0.771818 3.565909 -0.663859 7 8 0 0.083486 0.430044 0.773134 8 8 0 -5.081889 -0.455043 -0.659511 9 8 0 1.720771 0.105659 -1.738553 10 8 0 4.862444 -2.979721 -0.499027 11 7 0 2.367403 0.069392 0.474137 12 7 0 3.293865 -1.416187 -1.072345 13 6 0 -1.980737 0.577440 -0.442406 14 6 0 1.344869 1.054848 0.831557 15 6 0 -0.893760 1.349365 0.269583 16 6 0 1.304388 2.324417 -0.070791 17 6 0 -0.127886 2.310377 -0.659026 18 6 0 2.399595 -0.390571 -0.852340 19 6 0 4.128972 -2.075660 -0.138450 20 6 0 3.126129 -0.539398 1.454298 21 6 0 3.986881 -1.550931 1.211255 22 1 0 -3.780590 -2.711829 -1.390316 23 1 0 -3.622184 -2.212809 1.881980 24 1 0 2.420654 3.708023 0.744719 25 1 0 -0.086326 4.248391 -0.583600 26 1 0 3.338357 -1.753284 -2.026840 27 1 0 -2.657907 1.277311 -0.943249 28 1 0 -1.533432 -0.104314 -1.171985 29 1 0 1.575856 1.376029 1.856128 30 1 0 -1.327624 1.932510 1.092729 31 1 0 2.052902 2.264443 -0.864659 32 1 0 -0.063614 1.886108 -1.669076 33 1 0 2.988199 -0.139210 2.452196 34 1 0 4.573572 -1.996130 2.001863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3828850 0.1574975 0.1254958 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1980.1784612055 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72536745 A.U. after 13 cycles Convg = 0.7231D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006231902 RMS 0.001230322 Step number 8 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 8.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00070 0.00233 0.00348 0.00899 0.01319 Eigenvalues --- 0.01547 0.02057 0.02456 0.02466 0.02597 Eigenvalues --- 0.02658 0.02670 0.02740 0.02809 0.02853 Eigenvalues --- 0.02980 0.03508 0.03667 0.04312 0.04597 Eigenvalues --- 0.04987 0.05240 0.05298 0.05434 0.05512 Eigenvalues --- 0.05550 0.05825 0.05877 0.06254 0.06281 Eigenvalues --- 0.06442 0.07736 0.08373 0.10376 0.11537 Eigenvalues --- 0.13478 0.13776 0.14159 0.14329 0.14667 Eigenvalues --- 0.15910 0.15972 0.15999 0.16003 0.16015 Eigenvalues --- 0.16071 0.16113 0.17069 0.18736 0.19586 Eigenvalues --- 0.19934 0.21367 0.22001 0.22106 0.22386 Eigenvalues --- 0.22920 0.24367 0.24622 0.25002 0.25508 Eigenvalues --- 0.25564 0.27382 0.27775 0.28011 0.33626 Eigenvalues --- 0.33926 0.34025 0.34241 0.34261 0.34274 Eigenvalues --- 0.37327 0.38282 0.39046 0.41027 0.41504 Eigenvalues --- 0.44610 0.46726 0.48453 0.50258 0.50616 Eigenvalues --- 0.51352 0.51384 0.51827 0.55714 0.59273 Eigenvalues --- 0.60619 0.61197 0.64435 0.72133 0.77191 Eigenvalues --- 0.88358 0.93887 0.94676 0.97145 0.99883 Eigenvalues --- 1.027461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.741 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.74162 -0.74162 Cosine: 0.741 > 0.500 Length: 1.440 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.09094763 RMS(Int)= 0.03800579 Iteration 2 RMS(Cart)= 0.02565300 RMS(Int)= 0.01266861 Iteration 3 RMS(Cart)= 0.01234036 RMS(Int)= 0.00074403 Iteration 4 RMS(Cart)= 0.00062191 RMS(Int)= 0.00039484 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00039484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04456 -0.00420 0.00091 0.00071 0.00161 3.04617 R2 3.05856 -0.00596 0.00200 0.00316 0.00516 3.06372 R3 3.09445 -0.00613 0.00320 0.00653 0.00973 3.10418 R4 2.78316 0.00034 -0.00048 -0.00103 -0.00151 2.78165 R5 2.73987 -0.00188 0.00146 0.00299 0.00445 2.74433 R6 1.83772 -0.00046 -0.00126 -0.00350 -0.00475 1.83297 R7 1.83618 0.00024 -0.00183 -0.00469 -0.00652 1.82967 R8 2.69060 0.00146 0.00178 0.00667 0.00844 2.69904 R9 1.83107 -0.00029 -0.00004 -0.00022 -0.00026 1.83081 R10 2.66648 -0.00098 0.00217 0.00479 0.00696 2.67344 R11 1.83422 0.00079 0.00058 0.00266 0.00323 1.83746 R12 2.66236 0.00044 -0.00088 -0.00340 -0.00472 2.65764 R13 2.70813 0.00103 0.00147 0.00607 0.00748 2.71561 R14 2.30858 -0.00096 0.00146 0.00348 0.00493 2.31351 R15 2.30308 -0.00042 0.00056 0.00154 0.00210 2.30518 R16 2.76730 0.00308 0.00069 0.00661 0.00730 2.77460 R17 2.65380 0.00208 -0.00270 -0.00576 -0.00843 2.64537 R18 2.60961 0.00099 -0.00247 -0.00537 -0.00785 2.60176 R19 2.60481 0.00079 -0.00338 -0.00844 -0.01178 2.59303 R20 2.67546 -0.00112 -0.00005 -0.00070 -0.00074 2.67472 R21 1.91477 0.00094 -0.00189 -0.00434 -0.00623 1.90853 R22 2.85612 0.00003 0.00051 0.00131 0.00183 2.85795 R23 2.06942 -0.00001 -0.00014 -0.00025 -0.00039 2.06903 R24 2.06764 0.00024 -0.00018 -0.00034 -0.00052 2.06712 R25 2.94438 0.00083 -0.00078 -0.00317 -0.00415 2.94024 R26 2.07548 -0.00006 -0.00059 -0.00159 -0.00218 2.07330 R27 2.91068 0.00046 0.00060 0.00381 0.00472 2.91540 R28 2.07515 0.00007 -0.00067 -0.00189 -0.00256 2.07259 R29 2.92610 0.00058 -0.00474 -0.00906 -0.01344 2.91266 R30 2.06499 -0.00106 0.00085 0.00182 0.00267 2.06766 R31 2.07383 -0.00085 -0.00121 -0.00511 -0.00633 2.06750 R32 2.74969 -0.00022 -0.00276 -0.00779 -0.01059 2.73910 R33 2.55160 -0.00064 0.00097 0.00224 0.00318 2.55478 R34 2.04839 0.00068 -0.00188 -0.00429 -0.00617 2.04222 R35 2.04184 0.00075 -0.00211 -0.00483 -0.00694 2.03490 A1 1.75834 -0.00047 0.00051 0.00005 0.00056 1.75889 A2 1.75181 -0.00015 0.00247 0.00661 0.00908 1.76090 A3 2.08130 0.00072 -0.00105 -0.00116 -0.00220 2.07911 A4 1.84808 0.00004 0.00012 0.00038 0.00049 1.84857 A5 1.98423 -0.00021 0.00088 0.00235 0.00323 1.98745 A6 2.00520 -0.00001 -0.00243 -0.00707 -0.00950 1.99570 A7 2.07195 0.00104 -0.00386 -0.00837 -0.01223 2.05972 A8 1.95059 -0.00032 0.00104 0.00276 0.00380 1.95439 A9 1.92131 -0.00074 -0.00126 -0.00505 -0.00631 1.91500 A10 1.88752 0.00064 0.00087 0.00549 0.00636 1.89388 A11 1.87871 -0.00138 -0.00304 -0.01525 -0.01829 1.86041 A12 1.91837 0.00003 0.00588 0.01643 0.01894 1.93731 A13 2.05665 0.00623 -0.00307 0.00236 -0.00076 2.05588 A14 2.10258 -0.00465 0.00254 -0.00133 0.00113 2.10372 A15 2.10999 -0.00162 0.00007 -0.00255 -0.00244 2.10755 A16 2.24462 0.00097 -0.00271 -0.00519 -0.00784 2.23678 A17 2.01128 -0.00055 0.00244 0.00523 0.00763 2.01891 A18 2.02696 -0.00043 0.00031 0.00007 0.00034 2.02731 A19 1.89330 0.00001 0.00024 0.00078 0.00102 1.89432 A20 1.90794 -0.00009 -0.00041 -0.00139 -0.00180 1.90613 A21 1.91110 -0.00003 -0.00043 -0.00077 -0.00119 1.90991 A22 1.91109 0.00003 0.00061 0.00183 0.00244 1.91353 A23 1.91595 0.00025 -0.00083 -0.00201 -0.00284 1.91311 A24 1.92416 -0.00016 0.00080 0.00154 0.00235 1.92650 A25 1.89295 -0.00090 0.00041 0.00872 0.00984 1.90279 A26 1.89029 -0.00054 0.00037 -0.00138 -0.00285 1.88743 A27 1.93550 0.00049 -0.00085 -0.00665 -0.00701 1.92849 A28 2.00989 0.00400 -0.00542 -0.00236 -0.00706 2.00283 A29 1.85212 -0.00172 -0.00056 -0.00928 -0.01013 1.84199 A30 1.88330 -0.00134 0.00607 0.01040 0.01681 1.90011 A31 1.90532 0.00024 -0.00113 -0.00126 -0.00204 1.90328 A32 1.84732 0.00071 0.00135 0.00706 0.00730 1.85462 A33 1.92484 -0.00065 -0.00134 -0.00590 -0.00699 1.91785 A34 1.97388 -0.00030 -0.00172 -0.00519 -0.00611 1.96777 A35 1.91792 0.00037 0.00012 0.00005 -0.00005 1.91786 A36 1.89341 -0.00039 0.00272 0.00526 0.00788 1.90129 A37 1.95470 -0.00039 -0.00025 -0.00698 -0.00684 1.94786 A38 1.89417 -0.00096 -0.00239 -0.01065 -0.01260 1.88158 A39 1.92870 0.00043 -0.00253 -0.00772 -0.01046 1.91824 A40 1.80971 0.00095 0.00247 0.01025 0.01122 1.82093 A41 1.93715 -0.00003 0.00100 0.00603 0.00727 1.94442 A42 1.93597 -0.00002 0.00202 0.01003 0.01232 1.94829 A43 1.90743 0.00098 0.00585 0.02239 0.02877 1.93620 A44 1.99913 -0.00018 -0.00205 -0.00737 -0.00936 1.98977 A45 1.94719 -0.00072 -0.00163 -0.01242 -0.01448 1.93272 A46 1.80962 -0.00078 -0.00021 0.00142 0.00016 1.80978 A47 1.92069 0.00033 0.00025 0.00010 0.00055 1.92124 A48 1.87442 0.00039 -0.00207 -0.00324 -0.00508 1.86934 A49 2.14056 0.00269 -0.00296 -0.00469 -0.00788 2.13268 A50 2.14951 -0.00247 0.00049 -0.00211 -0.00186 2.14765 A51 1.99252 -0.00019 0.00229 0.00605 0.00825 2.00077 A52 2.10060 0.00023 -0.00118 -0.00234 -0.00352 2.09708 A53 2.21519 0.00028 -0.00066 -0.00096 -0.00162 2.21357 A54 1.96740 -0.00051 0.00183 0.00331 0.00514 1.97253 A55 2.15646 0.00089 -0.00059 0.00046 -0.00013 2.15633 A56 2.00507 -0.00126 0.00334 0.00651 0.00985 2.01492 A57 2.12163 0.00037 -0.00275 -0.00698 -0.00973 2.11190 A58 2.09367 0.00045 -0.00085 -0.00202 -0.00291 2.09076 A59 2.06816 -0.00041 0.00146 0.00340 0.00487 2.07303 A60 2.12129 -0.00003 -0.00059 -0.00134 -0.00192 2.11937 D1 3.07702 0.00027 0.00911 0.02886 0.03798 3.11500 D2 1.18262 0.00038 0.00822 0.02671 0.03493 1.21754 D3 -1.02281 0.00006 0.01003 0.03125 0.04127 -0.98154 D4 -0.88792 0.00057 0.01204 0.03895 0.05099 -0.83693 D5 0.92991 0.00027 0.01489 0.04617 0.06107 0.99099 D6 -3.13558 0.00014 0.01245 0.03896 0.05140 -3.08418 D7 -2.85704 0.00033 0.02964 0.09246 0.12211 -2.73494 D8 1.60354 0.00087 0.02822 0.09004 0.11826 1.72180 D9 -0.60146 0.00112 0.02868 0.09159 0.12025 -0.48121 D10 3.12999 -0.00012 -0.00543 -0.01600 -0.02142 3.10856 D11 1.04706 -0.00011 -0.00607 -0.01786 -0.02393 1.02313 D12 -1.06255 0.00017 -0.00654 -0.01842 -0.02495 -1.08750 D13 1.54713 -0.00003 0.01523 0.04703 0.06287 1.61000 D14 -2.74876 0.00034 0.01666 0.04933 0.06535 -2.68341 D15 -0.62235 -0.00003 0.01600 0.05001 0.06605 -0.55630 D16 2.36231 -0.00223 -0.10642 -0.38271 -0.48952 1.87279 D17 0.34113 -0.00180 -0.10887 -0.39515 -0.50347 -0.16233 D18 -1.79284 -0.00161 -0.10320 -0.37546 -0.47883 -2.27167 D19 -2.49955 -0.00343 0.04003 0.07657 0.11668 -2.38288 D20 -0.30697 0.00058 0.03383 0.07839 0.11244 -0.19454 D21 1.75643 -0.00110 0.04094 0.08636 0.12707 1.88350 D22 2.63865 -0.00029 -0.02516 -0.07630 -0.10186 2.53679 D23 0.50888 -0.00048 -0.02328 -0.07355 -0.09772 0.41116 D24 -1.53570 -0.00009 -0.02658 -0.08073 -0.10754 -1.64325 D25 1.19000 -0.00008 0.01098 0.02432 0.03459 1.22459 D26 -0.93068 -0.00141 0.01391 0.02112 0.03570 -0.89498 D27 -3.01275 -0.00091 0.00989 0.01598 0.02589 -2.98686 D28 -1.77438 0.00025 0.01393 0.03417 0.04740 -1.72697 D29 2.38813 -0.00109 0.01686 0.03097 0.04851 2.43664 D30 0.30606 -0.00058 0.01284 0.02583 0.03870 0.34476 D31 0.15041 -0.00028 0.01175 0.03230 0.04395 0.19436 D32 -3.02728 0.00069 0.00308 0.00959 0.01265 -3.01464 D33 3.11400 -0.00093 0.00904 0.02254 0.03149 -3.13770 D34 -0.06370 0.00004 0.00037 -0.00018 0.00019 -0.06351 D35 3.01943 0.00055 -0.00529 -0.01381 -0.01914 3.00029 D36 -0.12957 0.00037 -0.00563 -0.01462 -0.02029 -0.14986 D37 0.06052 0.00010 -0.00195 -0.00415 -0.00614 0.05438 D38 -3.08848 -0.00008 -0.00230 -0.00497 -0.00728 -3.09576 D39 -3.13731 0.00098 -0.00744 -0.01808 -0.02562 3.12026 D40 0.04060 -0.00011 0.00130 0.00483 0.00613 0.04672 D41 -0.02418 0.00086 -0.00566 -0.01331 -0.01903 -0.04321 D42 -3.12946 -0.00023 0.00308 0.00960 0.01272 -3.11674 D43 3.13162 0.00005 -0.00089 -0.00121 -0.00208 3.12953 D44 -0.00874 0.00016 -0.00144 -0.00486 -0.00631 -0.01505 D45 0.01870 0.00017 -0.00272 -0.00608 -0.00880 0.00990 D46 -3.12165 0.00029 -0.00327 -0.00973 -0.01302 -3.13468 D47 1.19158 -0.00034 -0.00677 -0.01134 -0.01775 1.17382 D48 -3.04006 0.00052 -0.00689 -0.00655 -0.01374 -3.05380 D49 -0.92147 0.00008 -0.00448 -0.00331 -0.00784 -0.92931 D50 -3.01066 -0.00043 -0.00677 -0.01150 -0.01791 -3.02857 D51 -0.95912 0.00043 -0.00689 -0.00670 -0.01389 -0.97301 D52 1.15947 -0.00001 -0.00448 -0.00346 -0.00799 1.15148 D53 -0.89604 -0.00045 -0.00591 -0.00970 -0.01525 -0.91129 D54 1.15550 0.00040 -0.00603 -0.00491 -0.01123 1.14427 D55 -3.00909 -0.00003 -0.00362 -0.00166 -0.00534 -3.01443 D56 2.01997 -0.00091 -0.03179 -0.06112 -0.09306 1.92691 D57 -0.01885 -0.00014 -0.03027 -0.05112 -0.08136 -0.10021 D58 -2.09845 -0.00066 -0.03452 -0.07182 -0.10633 -2.20478 D59 -2.14109 0.00022 -0.03469 -0.05245 -0.08725 -2.22834 D60 2.10327 0.00099 -0.03317 -0.04246 -0.07554 2.02773 D61 0.02367 0.00048 -0.03742 -0.06316 -0.10051 -0.07684 D62 -0.07638 -0.00043 -0.03439 -0.05832 -0.09265 -0.16902 D63 -2.11520 0.00034 -0.03287 -0.04832 -0.08094 -2.19614 D64 2.08839 -0.00017 -0.03712 -0.06902 -0.10591 1.98247 D65 -2.63285 0.00078 0.00321 0.03653 0.03985 -2.59299 D66 -0.49386 0.00062 0.00364 0.04014 0.04391 -0.44994 D67 1.50643 0.00082 0.00126 0.03718 0.03839 1.54482 D68 1.56511 0.00020 0.00468 0.03643 0.04109 1.60621 D69 -2.57908 0.00005 0.00511 0.04004 0.04516 -2.53393 D70 -0.57880 0.00024 0.00273 0.03709 0.03963 -0.53916 D71 -0.56724 0.00020 0.00371 0.03605 0.03962 -0.52763 D72 1.57175 0.00005 0.00415 0.03966 0.04368 1.61543 D73 -2.71115 0.00024 0.00177 0.03670 0.03816 -2.67300 D74 0.30068 0.00069 0.02180 0.03919 0.06094 0.36162 D75 -1.77636 0.00010 0.01588 0.01483 0.03072 -1.74564 D76 2.47373 -0.00008 0.01659 0.01544 0.03220 2.50593 D77 2.38149 0.00029 0.02169 0.03150 0.05294 2.43444 D78 0.30445 -0.00030 0.01577 0.00715 0.02272 0.32717 D79 -1.72864 -0.00048 0.01648 0.00775 0.02420 -1.70444 D80 -1.82128 0.00079 0.02523 0.04944 0.07451 -1.74677 D81 2.38486 0.00020 0.01931 0.02508 0.04429 2.42916 D82 0.35177 0.00003 0.02002 0.02569 0.04577 0.39754 D83 -3.14147 0.00006 -0.00069 -0.00354 -0.00422 3.13750 D84 -0.01171 0.00009 0.00056 -0.00019 0.00038 -0.01133 D85 -0.00121 -0.00007 -0.00009 0.00040 0.00034 -0.00087 D86 3.12855 -0.00003 0.00116 0.00375 0.00493 3.13348 D87 -0.02500 -0.00010 0.00172 0.00377 0.00549 -0.01950 D88 3.12880 -0.00014 0.00041 0.00028 0.00073 3.12952 D89 3.12448 0.00009 0.00206 0.00458 0.00662 3.13110 D90 -0.00491 0.00006 0.00076 0.00109 0.00185 -0.00306 Item Value Threshold Converged? Maximum Force 0.006232 0.002500 NO RMS Force 0.001230 0.001667 YES Maximum Displacement 0.431251 0.010000 NO RMS Displacement 0.102605 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.611964 0.000000 3 O 1.621252 2.490832 0.000000 4 O 1.642663 2.509473 2.605254 0.000000 5 O 7.127040 5.576359 7.940554 7.529499 0.000000 6 O 5.735207 4.454704 6.856350 6.347962 2.598630 7 O 4.381471 2.874606 5.060085 4.521996 3.337027 8 O 1.471984 2.659858 2.593612 2.618899 7.737786 9 O 5.966423 4.918834 7.107474 5.427778 4.145146 10 O 8.779060 7.964873 9.367310 7.734708 7.481291 11 N 6.359801 5.033586 7.055751 6.017820 3.602354 12 N 7.136359 6.193007 7.975494 6.272314 5.572626 13 C 2.628000 1.452236 3.874039 3.098049 4.648620 14 C 5.763138 4.258387 6.460687 5.801361 2.469254 15 C 3.923910 2.406800 4.859549 4.408518 3.208740 16 C 6.255577 4.773991 7.196837 6.421171 1.428271 17 C 5.164522 3.798781 6.288260 5.491276 2.400418 18 C 6.313855 5.199303 7.232904 5.709332 4.310693 19 C 7.927269 6.977027 8.539334 7.039605 6.299745 20 C 7.140632 5.856679 7.589970 6.736060 4.512523 21 C 7.877962 6.761092 8.302331 7.223184 5.757277 22 H 2.170061 3.340275 3.084833 0.968218 8.342783 23 H 2.178616 2.575479 0.969965 2.770445 7.734297 24 H 8.002910 6.449972 8.802721 8.306565 0.968824 25 H 6.518872 5.139142 7.524242 7.152948 1.966134 26 H 7.382899 6.595761 8.334746 6.378511 6.226836 27 H 2.857447 2.086688 4.239573 3.563865 4.969030 28 H 2.889010 2.088637 4.237647 2.739811 5.016701 29 H 6.373647 4.815275 6.858535 6.545813 2.461743 30 H 4.141677 2.601715 4.847391 4.962868 3.238989 31 H 6.941842 5.556931 7.984427 6.907268 2.073971 32 H 5.168421 4.020222 6.468760 5.239800 3.243539 33 H 7.367440 6.000100 7.649016 7.158977 4.417085 34 H 8.630901 7.538962 8.899279 7.978018 6.545000 6 7 8 9 10 6 O 0.000000 7 O 3.572904 0.000000 8 O 5.912399 5.414054 0.000000 9 O 4.255106 3.069375 6.726893 0.000000 10 O 8.556960 6.000959 9.942760 4.568514 0.000000 11 N 4.815039 2.340867 7.433671 2.298824 4.052022 12 N 6.344058 4.151552 8.166630 2.283432 2.286038 13 C 3.279398 2.402298 3.244642 3.823669 7.508812 14 C 3.628334 1.406361 6.734348 2.758548 5.511402 15 C 2.437489 1.437040 4.626975 3.457678 7.168831 16 C 2.480176 2.400284 6.940484 2.744180 6.390280 17 C 1.414724 2.384716 5.632142 2.954779 7.187296 18 C 4.987854 2.972718 7.280518 1.224257 3.581006 19 C 7.422193 4.838600 9.093540 3.615056 1.219848 20 C 6.050197 3.249765 8.350978 3.538532 3.571702 21 C 7.218438 4.384722 9.129038 4.065461 2.389285 22 H 6.991837 5.429705 2.664389 6.045703 8.304352 23 H 6.965222 4.700107 3.419755 6.874501 8.756925 24 H 3.437900 4.011487 8.654391 4.416436 7.362758 25 H 0.972340 3.871327 6.770125 4.636986 8.727866 26 H 6.728208 4.839627 8.314291 2.480515 2.477817 27 H 3.042686 3.348357 2.940168 4.438361 8.428113 28 H 3.815395 2.589875 3.574663 3.160887 6.760484 29 H 4.159780 2.064466 7.393036 3.798313 5.935398 30 H 2.496718 2.083298 4.758856 4.493180 8.049307 31 H 3.084827 3.188090 7.594917 2.328721 5.962361 32 H 2.072322 2.876017 5.557705 2.363163 6.870596 33 H 6.188153 3.385985 8.603766 4.378914 4.492979 34 H 8.158612 5.223261 9.941834 5.142221 2.699255 11 12 13 14 15 11 N 0.000000 12 N 2.333218 0.000000 13 C 4.384922 5.487842 0.000000 14 C 1.468256 3.676094 3.575319 0.000000 15 C 3.491284 5.120092 1.512362 2.343380 0.000000 16 C 2.547490 4.330840 3.718751 1.555906 2.425181 17 C 3.504099 4.980642 2.543924 2.446169 1.542763 18 C 1.399869 1.372174 4.359433 2.456051 3.830710 19 C 2.835219 1.415399 6.483714 4.295230 6.026767 20 C 1.376790 2.677749 5.467155 2.470903 4.584527 21 C 2.404279 2.389292 6.411131 3.731814 5.721601 22 H 6.845920 6.893364 3.827775 6.678433 5.227162 23 H 6.565058 7.511106 3.984924 6.063156 4.771195 24 H 3.733385 5.597965 5.512646 2.893284 4.084616 25 H 4.878484 6.585526 4.062666 3.638464 2.962661 26 H 3.239012 1.009951 5.816788 4.471937 5.641438 27 H 5.275866 6.325189 1.094881 4.379029 2.144519 28 H 4.089013 4.748245 1.093872 3.635597 2.143456 29 H 2.054890 4.387983 4.347983 1.097145 3.003257 30 H 4.224135 6.078012 2.149075 2.887654 1.096766 31 H 2.590789 3.890799 4.390785 2.204714 3.305146 32 H 3.639468 4.594386 2.609014 2.973330 2.176249 33 H 2.083761 3.756552 5.754421 2.608459 4.722655 34 H 3.379548 3.376950 7.318894 4.590964 6.609706 16 17 18 19 20 16 C 0.000000 17 C 1.541314 0.000000 18 C 3.004589 3.620389 0.000000 19 C 5.218110 6.055150 2.507206 0.000000 20 C 3.728680 4.789545 2.413760 2.424025 0.000000 21 C 4.891469 5.901492 2.841470 1.449468 1.351929 22 H 7.209195 6.202272 6.410011 7.697165 7.587495 23 H 6.980452 6.259711 6.839830 7.941559 6.953996 24 H 1.963986 3.207411 4.459969 6.222353 4.490977 25 H 2.375094 1.931991 5.232189 7.567692 6.020145 26 H 4.926755 5.401128 2.025768 2.069695 3.687672 27 H 4.181535 2.751495 5.165114 7.415367 6.436901 28 H 3.848599 2.829081 3.755280 5.820390 5.196064 29 H 2.174547 3.221398 3.327075 4.724824 2.494759 30 H 2.929320 2.163607 4.785044 6.878714 5.170732 31 H 1.094158 2.194553 2.682275 4.866265 3.791084 32 H 2.136500 1.094074 3.323200 5.827891 5.005456 33 H 3.933877 5.053271 3.359016 3.417742 1.080698 34 H 5.809703 6.870983 3.918186 2.182482 2.122630 21 22 23 24 25 21 C 0.000000 22 H 8.000288 0.000000 23 H 7.621336 3.412976 0.000000 24 H 5.655352 9.122303 8.544539 0.000000 25 H 7.239560 7.846775 7.561793 2.745178 0.000000 26 H 3.303382 6.880152 7.941425 6.265167 7.050842 27 H 7.402558 4.100354 4.569709 5.870025 3.939125 28 H 5.963474 3.410640 4.283000 5.778764 4.612007 29 H 3.846215 7.465189 6.384392 2.749419 3.957371 30 H 6.398864 5.788922 4.790375 4.176357 2.847405 31 H 4.757810 7.633049 7.768318 2.177749 2.990766 32 H 5.940432 5.845090 6.489078 3.895602 2.733231 33 H 2.121492 8.063397 6.968723 4.382832 6.045689 34 H 1.076823 8.760158 8.145508 6.384665 8.126846 26 27 28 29 30 26 H 0.000000 27 H 6.564290 0.000000 28 H 4.950630 1.797081 0.000000 29 H 5.278727 5.139573 4.565966 0.000000 30 H 6.665792 2.517688 3.050892 3.196000 0.000000 31 H 4.373366 4.813828 4.287232 2.880683 3.952368 32 H 4.825209 2.741551 2.504538 3.932985 3.034258 33 H 4.766197 6.720480 5.675070 2.167342 5.091109 34 H 4.213925 8.338896 6.914615 4.511316 7.201621 31 32 33 34 31 H 0.000000 32 H 2.302898 0.000000 33 H 4.201863 5.478146 0.000000 34 H 5.719018 6.974960 2.470123 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.888397 -1.087573 0.038269 2 8 0 -2.678816 -0.155201 0.554043 3 8 0 -4.412692 -1.707747 1.441464 4 8 0 -3.055943 -2.293490 -0.704108 5 8 0 1.479618 3.558374 0.666192 6 8 0 -0.674423 3.590224 -0.787071 7 8 0 0.091458 0.532406 0.894837 8 8 0 -4.953232 -0.490001 -0.783784 9 8 0 1.677633 0.165740 -1.707215 10 8 0 4.633048 -3.117401 -0.541957 11 7 0 2.349439 0.067101 0.489041 12 7 0 3.149799 -1.463154 -1.079924 13 6 0 -1.906532 0.571152 -0.438418 14 6 0 1.378093 1.099729 0.871065 15 6 0 -0.867993 1.405857 0.277082 16 6 0 1.343251 2.340395 -0.067218 17 6 0 -0.070543 2.315300 -0.680573 18 6 0 2.326484 -0.393640 -0.832634 19 6 0 3.961758 -2.172141 -0.162638 20 6 0 3.093402 -0.582515 1.448244 21 6 0 3.885477 -1.646238 1.185903 22 1 0 -3.621395 -2.724131 -1.361571 23 1 0 -3.683408 -2.047712 1.983129 24 1 0 2.418786 3.793907 0.699443 25 1 0 -0.103712 4.209303 -0.300783 26 1 0 3.162390 -1.794281 -2.033967 27 1 0 -2.575408 1.224748 -1.007788 28 1 0 -1.410294 -0.139995 -1.105181 29 1 0 1.673717 1.423650 1.876754 30 1 0 -1.350841 2.028692 1.039860 31 1 0 2.118123 2.280526 -0.837395 32 1 0 0.013632 1.843168 -1.663937 33 1 0 3.014377 -0.180520 2.448276 34 1 0 4.461732 -2.122026 1.961213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3709839 0.1643038 0.1287345 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1987.8963212563 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72720015 A.U. after 13 cycles Convg = 0.7954D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011872003 RMS 0.002365629 Step number 9 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.26D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00233 0.00411 0.00843 0.01337 Eigenvalues --- 0.01545 0.02066 0.02456 0.02465 0.02595 Eigenvalues --- 0.02657 0.02669 0.02740 0.02808 0.02851 Eigenvalues --- 0.02982 0.03560 0.03643 0.04334 0.04571 Eigenvalues --- 0.04941 0.05219 0.05297 0.05441 0.05512 Eigenvalues --- 0.05644 0.05822 0.05955 0.06327 0.06430 Eigenvalues --- 0.06533 0.07726 0.08362 0.10580 0.11545 Eigenvalues --- 0.13569 0.13779 0.14181 0.14358 0.14670 Eigenvalues --- 0.15936 0.16000 0.16000 0.16008 0.16041 Eigenvalues --- 0.16096 0.16142 0.17024 0.18813 0.19536 Eigenvalues --- 0.20035 0.21404 0.22007 0.22108 0.22397 Eigenvalues --- 0.22938 0.24345 0.24619 0.25000 0.25511 Eigenvalues --- 0.25601 0.27486 0.28010 0.28029 0.33626 Eigenvalues --- 0.33916 0.34040 0.34224 0.34253 0.34274 Eigenvalues --- 0.37491 0.38302 0.39054 0.41154 0.41725 Eigenvalues --- 0.45217 0.46376 0.48453 0.50226 0.50556 Eigenvalues --- 0.51352 0.51394 0.51926 0.55792 0.59852 Eigenvalues --- 0.60534 0.61182 0.65284 0.72244 0.77191 Eigenvalues --- 0.90423 0.93905 0.95145 0.98484 0.99918 Eigenvalues --- 1.038891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.11923 -0.11923 Cosine: 0.969 > 0.500 Length: 1.033 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.04684884 RMS(Int)= 0.02385593 Iteration 2 RMS(Cart)= 0.02354725 RMS(Int)= 0.00225864 Iteration 3 RMS(Cart)= 0.00220470 RMS(Int)= 0.00018762 Iteration 4 RMS(Cart)= 0.00001014 RMS(Int)= 0.00018753 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04617 -0.00451 0.00019 -0.00490 -0.00471 3.04146 R2 3.06372 -0.00839 0.00062 -0.00528 -0.00467 3.05906 R3 3.10418 -0.00925 0.00116 -0.00315 -0.00199 3.10219 R4 2.78165 0.00172 -0.00018 -0.00022 -0.00040 2.78125 R5 2.74433 -0.00247 0.00053 -0.00234 -0.00181 2.74252 R6 1.83297 0.00196 -0.00057 -0.00333 -0.00390 1.82907 R7 1.82967 0.00350 -0.00078 -0.00342 -0.00419 1.82547 R8 2.69904 0.00195 0.00101 0.00752 0.00853 2.70757 R9 1.83081 -0.00096 -0.00003 -0.00114 -0.00118 1.82964 R10 2.67344 -0.00494 0.00083 -0.00418 -0.00335 2.67009 R11 1.83746 0.00186 0.00039 0.00538 0.00576 1.84322 R12 2.65764 0.00132 -0.00056 -0.00080 -0.00159 2.65605 R13 2.71561 0.00102 0.00089 0.00507 0.00597 2.72159 R14 2.31351 -0.00281 0.00059 0.00130 0.00188 2.31539 R15 2.30518 -0.00121 0.00025 0.00118 0.00143 2.30661 R16 2.77460 0.00535 0.00087 0.00739 0.00826 2.78287 R17 2.64537 0.00629 -0.00101 -0.00274 -0.00374 2.64163 R18 2.60176 0.00397 -0.00094 -0.00089 -0.00182 2.59993 R19 2.59303 0.00470 -0.00140 -0.00385 -0.00525 2.58778 R20 2.67472 -0.00035 -0.00009 -0.00301 -0.00310 2.67162 R21 1.90853 0.00378 -0.00074 -0.00202 -0.00276 1.90577 R22 2.85795 -0.00044 0.00022 0.00064 0.00086 2.85881 R23 2.06903 0.00002 -0.00005 -0.00019 -0.00023 2.06879 R24 2.06712 0.00037 -0.00006 0.00040 0.00034 2.06745 R25 2.94024 0.00084 -0.00049 -0.00484 -0.00549 2.93474 R26 2.07330 0.00018 -0.00026 -0.00097 -0.00123 2.07208 R27 2.91540 0.00145 0.00056 0.00603 0.00679 2.92219 R28 2.07259 0.00064 -0.00030 -0.00004 -0.00034 2.07224 R29 2.91266 0.00387 -0.00160 0.00238 0.00093 2.91359 R30 2.06766 -0.00264 0.00032 0.00019 0.00051 2.06816 R31 2.06750 -0.00143 -0.00075 -0.00737 -0.00813 2.05937 R32 2.73910 0.00246 -0.00126 -0.00559 -0.00686 2.73223 R33 2.55478 -0.00131 0.00038 0.00059 0.00096 2.55574 R34 2.04222 0.00307 -0.00074 -0.00218 -0.00292 2.03931 R35 2.03490 0.00329 -0.00083 -0.00227 -0.00310 2.03180 A1 1.75889 -0.00119 0.00007 -0.00173 -0.00167 1.75723 A2 1.76090 -0.00060 0.00108 0.00763 0.00871 1.76961 A3 2.07911 0.00118 -0.00026 -0.00075 -0.00100 2.07811 A4 1.84857 -0.00011 0.00006 -0.00015 -0.00009 1.84847 A5 1.98745 -0.00001 0.00038 0.00142 0.00180 1.98925 A6 1.99570 0.00045 -0.00113 -0.00550 -0.00663 1.98907 A7 2.05972 0.00227 -0.00146 -0.00005 -0.00150 2.05821 A8 1.95439 -0.00064 0.00045 0.00358 0.00403 1.95842 A9 1.91500 -0.00106 -0.00075 -0.00478 -0.00554 1.90946 A10 1.89388 0.00133 0.00076 0.01085 0.01161 1.90550 A11 1.86041 -0.00286 -0.00218 -0.02389 -0.02607 1.83434 A12 1.93731 -0.00002 0.00226 0.00652 0.00729 1.94460 A13 2.05588 0.01187 -0.00009 0.01419 0.01408 2.06996 A14 2.10372 -0.00914 0.00014 -0.01035 -0.01022 2.09350 A15 2.10755 -0.00279 -0.00029 -0.00423 -0.00451 2.10304 A16 2.23678 0.00259 -0.00093 -0.00050 -0.00143 2.23535 A17 2.01891 -0.00160 0.00091 0.00063 0.00152 2.02044 A18 2.02731 -0.00100 0.00004 -0.00004 -0.00001 2.02730 A19 1.89432 0.00002 0.00012 0.00201 0.00213 1.89645 A20 1.90613 0.00001 -0.00022 -0.00096 -0.00118 1.90496 A21 1.90991 -0.00013 -0.00014 -0.00084 -0.00099 1.90892 A22 1.91353 -0.00013 0.00029 -0.00025 0.00004 1.91358 A23 1.91311 0.00051 -0.00034 0.00047 0.00013 1.91324 A24 1.92650 -0.00028 0.00028 -0.00039 -0.00011 1.92639 A25 1.90279 -0.00272 0.00117 0.01397 0.01540 1.91819 A26 1.88743 -0.00045 -0.00034 -0.00024 -0.00171 1.88572 A27 1.92849 0.00121 -0.00084 -0.01304 -0.01363 1.91486 A28 2.00283 0.00803 -0.00084 0.01559 0.01497 2.01780 A29 1.84199 -0.00275 -0.00121 -0.01230 -0.01358 1.82841 A30 1.90011 -0.00339 0.00200 -0.00527 -0.00308 1.89702 A31 1.90328 0.00032 -0.00024 0.00174 0.00163 1.90491 A32 1.85462 0.00173 0.00087 0.00171 0.00218 1.85680 A33 1.91785 -0.00126 -0.00083 -0.00661 -0.00736 1.91049 A34 1.96777 -0.00068 -0.00073 -0.00567 -0.00613 1.96164 A35 1.91786 0.00053 -0.00001 -0.00079 -0.00087 1.91699 A36 1.90129 -0.00065 0.00094 0.00948 0.01041 1.91170 A37 1.94786 -0.00213 -0.00082 -0.02885 -0.02959 1.91826 A38 1.88158 -0.00046 -0.00150 -0.00884 -0.01029 1.87128 A39 1.91824 0.00163 -0.00125 0.00899 0.00778 1.92602 A40 1.82093 0.00130 0.00134 0.00221 0.00259 1.82352 A41 1.94442 0.00014 0.00087 0.01430 0.01531 1.95974 A42 1.94829 -0.00059 0.00147 0.01083 0.01235 1.96064 A43 1.93620 0.00216 0.00343 0.04251 0.04621 1.98241 A44 1.98977 0.00034 -0.00112 -0.00078 -0.00216 1.98761 A45 1.93272 -0.00268 -0.00173 -0.04362 -0.04535 1.88737 A46 1.80978 -0.00213 0.00002 -0.00674 -0.00727 1.80250 A47 1.92124 0.00079 0.00007 -0.00303 -0.00267 1.91856 A48 1.86934 0.00163 -0.00061 0.01347 0.01283 1.88217 A49 2.13268 0.00564 -0.00094 0.00087 -0.00012 2.13256 A50 2.14765 -0.00400 -0.00022 -0.00450 -0.00477 2.14288 A51 2.00077 -0.00146 0.00098 0.00312 0.00408 2.00485 A52 2.09708 0.00075 -0.00042 -0.00037 -0.00079 2.09628 A53 2.21357 0.00095 -0.00019 -0.00017 -0.00037 2.21320 A54 1.97253 -0.00170 0.00061 0.00054 0.00115 1.97369 A55 2.15633 0.00206 -0.00002 0.00187 0.00186 2.15819 A56 2.01492 -0.00297 0.00117 0.00102 0.00220 2.01712 A57 2.11190 0.00090 -0.00116 -0.00291 -0.00407 2.10783 A58 2.09076 0.00130 -0.00035 -0.00081 -0.00116 2.08960 A59 2.07303 -0.00114 0.00058 0.00170 0.00229 2.07532 A60 2.11937 -0.00016 -0.00023 -0.00088 -0.00111 2.11826 D1 3.11500 -0.00009 0.00453 0.02528 0.02981 -3.13837 D2 1.21754 0.00051 0.00416 0.02387 0.02804 1.24558 D3 -0.98154 -0.00034 0.00492 0.02526 0.03017 -0.95137 D4 -0.83693 0.00070 0.00608 0.03511 0.04119 -0.79573 D5 0.99099 -0.00038 0.00728 0.04267 0.04996 1.04094 D6 -3.08418 0.00010 0.00613 0.03644 0.04257 -3.04161 D7 -2.73494 -0.00061 0.01456 0.08340 0.09797 -2.63696 D8 1.72180 0.00090 0.01410 0.08267 0.09677 1.81857 D9 -0.48121 0.00070 0.01434 0.08472 0.09904 -0.38217 D10 3.10856 -0.00019 -0.00255 -0.01635 -0.01891 3.08965 D11 1.02313 -0.00005 -0.00285 -0.01668 -0.01953 1.00360 D12 -1.08750 0.00036 -0.00298 -0.01508 -0.01806 -1.10556 D13 1.61000 0.00026 0.00750 0.07113 0.07877 1.68877 D14 -2.68341 0.00044 0.00779 0.05345 0.06112 -2.62230 D15 -0.55630 0.00042 0.00787 0.06658 0.07443 -0.48187 D16 1.87279 -0.00160 -0.05837 -0.31321 -0.37131 1.50148 D17 -0.16233 -0.00059 -0.06003 -0.33344 -0.39323 -0.55556 D18 -2.27167 -0.00096 -0.05709 -0.31794 -0.37554 -2.64721 D19 -2.38288 -0.00684 0.01391 0.04047 0.05436 -2.32851 D20 -0.19454 0.00106 0.01341 0.06867 0.08215 -0.11239 D21 1.88350 -0.00262 0.01515 0.05452 0.06960 1.95310 D22 2.53679 -0.00030 -0.01214 -0.04682 -0.05907 2.47772 D23 0.41116 -0.00068 -0.01165 -0.04201 -0.05393 0.35723 D24 -1.64325 -0.00023 -0.01282 -0.05076 -0.06363 -1.70688 D25 1.22459 -0.00040 0.00412 0.01698 0.02089 1.24548 D26 -0.89498 -0.00328 0.00426 -0.00389 0.00055 -0.89443 D27 -2.98686 -0.00186 0.00309 0.00206 0.00516 -2.98170 D28 -1.72697 0.00019 0.00565 0.01966 0.02511 -1.70186 D29 2.43664 -0.00269 0.00578 -0.00121 0.00477 2.44141 D30 0.34476 -0.00127 0.00461 0.00474 0.00938 0.35415 D31 0.19436 -0.00123 0.00524 0.01164 0.01691 0.21127 D32 -3.01464 0.00167 0.00151 0.00319 0.00472 -3.00992 D33 -3.13770 -0.00254 0.00375 0.00827 0.01202 -3.12567 D34 -0.06351 0.00036 0.00002 -0.00019 -0.00017 -0.06368 D35 3.00029 0.00116 -0.00228 -0.00235 -0.00460 2.99569 D36 -0.14986 0.00080 -0.00242 -0.00434 -0.00673 -0.15659 D37 0.05438 0.00020 -0.00073 -0.00157 -0.00231 0.05208 D38 -3.09576 -0.00016 -0.00087 -0.00356 -0.00444 -3.10020 D39 3.12026 0.00273 -0.00305 -0.00634 -0.00938 3.11088 D40 0.04672 -0.00062 0.00073 0.00196 0.00269 0.04941 D41 -0.04321 0.00241 -0.00227 -0.00127 -0.00353 -0.04673 D42 -3.11674 -0.00095 0.00152 0.00702 0.00854 -3.10820 D43 3.12953 0.00018 -0.00025 -0.00022 -0.00047 3.12907 D44 -0.01505 0.00055 -0.00075 -0.00164 -0.00239 -0.01743 D45 0.00990 0.00051 -0.00105 -0.00531 -0.00636 0.00355 D46 -3.13468 0.00089 -0.00155 -0.00673 -0.00827 3.14023 D47 1.17382 -0.00090 -0.00212 -0.00829 -0.01028 1.16354 D48 -3.05380 0.00104 -0.00164 -0.00849 -0.01025 -3.06405 D49 -0.92931 0.00013 -0.00093 -0.00078 -0.00173 -0.93105 D50 -3.02857 -0.00095 -0.00214 -0.00841 -0.01041 -3.03898 D51 -0.97301 0.00099 -0.00166 -0.00860 -0.01038 -0.98339 D52 1.15148 0.00007 -0.00095 -0.00090 -0.00186 1.14961 D53 -0.91129 -0.00105 -0.00182 -0.00875 -0.01044 -0.92173 D54 1.14427 0.00089 -0.00134 -0.00895 -0.01041 1.13386 D55 -3.01443 -0.00003 -0.00064 -0.00124 -0.00189 -3.01632 D56 1.92691 -0.00134 -0.01110 -0.08987 -0.10101 1.82590 D57 -0.10021 -0.00052 -0.00970 -0.06689 -0.07666 -0.17686 D58 -2.20478 -0.00068 -0.01268 -0.08875 -0.10152 -2.30630 D59 -2.22834 0.00022 -0.01040 -0.06152 -0.07191 -2.30025 D60 2.02773 0.00104 -0.00901 -0.03854 -0.04756 1.98018 D61 -0.07684 0.00088 -0.01198 -0.06041 -0.07242 -0.14926 D62 -0.16902 -0.00058 -0.01105 -0.07099 -0.08193 -0.25096 D63 -2.19614 0.00024 -0.00965 -0.04802 -0.05758 -2.25372 D64 1.98247 0.00008 -0.01263 -0.06988 -0.08244 1.90003 D65 -2.59299 0.00064 0.00475 -0.01846 -0.01371 -2.60671 D66 -0.44994 0.00090 0.00524 -0.00073 0.00465 -0.44529 D67 1.54482 0.00202 0.00458 0.01000 0.01452 1.55934 D68 1.60621 -0.00048 0.00490 -0.01846 -0.01361 1.59259 D69 -2.53393 -0.00022 0.00538 -0.00073 0.00475 -2.52918 D70 -0.53916 0.00090 0.00473 0.01000 0.01462 -0.52455 D71 -0.52763 -0.00024 0.00472 -0.02041 -0.01577 -0.54340 D72 1.61543 0.00002 0.00521 -0.00267 0.00259 1.61802 D73 -2.67300 0.00114 0.00455 0.00805 0.01246 -2.66054 D74 0.36162 0.00303 0.00727 0.12319 0.13045 0.49208 D75 -1.74564 0.00161 0.00366 0.07604 0.07972 -1.66592 D76 2.50593 0.00102 0.00384 0.07688 0.08072 2.58665 D77 2.43444 0.00102 0.00631 0.08700 0.09320 2.52764 D78 0.32717 -0.00040 0.00271 0.03985 0.04247 0.36964 D79 -1.70444 -0.00099 0.00288 0.04069 0.04347 -1.66097 D80 -1.74677 0.00167 0.00888 0.11123 0.12006 -1.62671 D81 2.42916 0.00025 0.00528 0.06408 0.06933 2.49848 D82 0.39754 -0.00034 0.00546 0.06491 0.07033 0.46787 D83 3.13750 0.00031 -0.00050 -0.00172 -0.00222 3.13528 D84 -0.01133 0.00026 0.00004 0.00130 0.00136 -0.00998 D85 -0.00087 -0.00010 0.00004 -0.00019 -0.00014 -0.00102 D86 3.13348 -0.00015 0.00059 0.00283 0.00343 3.13691 D87 -0.01950 -0.00033 0.00065 0.00162 0.00229 -0.01722 D88 3.12952 -0.00028 0.00009 -0.00149 -0.00139 3.12813 D89 3.13110 0.00007 0.00079 0.00370 0.00450 3.13559 D90 -0.00306 0.00012 0.00022 0.00059 0.00082 -0.00224 Item Value Threshold Converged? Maximum Force 0.011872 0.002500 NO RMS Force 0.002366 0.001667 NO Maximum Displacement 0.304795 0.010000 NO RMS Displacement 0.056785 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609472 0.000000 3 O 1.618783 2.485296 0.000000 4 O 1.641611 2.515741 2.602355 0.000000 5 O 7.062000 5.510413 7.860187 7.504273 0.000000 6 O 5.763968 4.501964 6.890812 6.392754 2.620401 7 O 4.386508 2.873918 5.067698 4.558246 3.262080 8 O 1.471773 2.656718 2.592839 2.612229 7.665562 9 O 5.946340 4.910616 7.113915 5.436374 4.201070 10 O 8.700889 7.906348 9.332095 7.648937 7.535792 11 N 6.326540 5.008127 7.052330 5.992594 3.623745 12 N 7.076060 6.148360 7.953338 6.219399 5.628636 13 C 2.623839 1.451280 3.867582 3.121731 4.599567 14 C 5.755987 4.254914 6.469395 5.808902 2.445415 15 C 3.921551 2.408244 4.855319 4.436539 3.149037 16 C 6.247220 4.768001 7.191621 6.444662 1.432784 17 C 5.158788 3.800046 6.282812 5.517377 2.395361 18 C 6.271778 5.169035 7.222682 5.682563 4.360258 19 C 7.857722 6.923661 8.510484 6.965829 6.347201 20 C 7.098127 5.822362 7.581456 6.689397 4.525072 21 C 7.818896 6.714449 8.281766 7.154816 5.786881 22 H 2.163730 3.322132 3.120841 0.965998 8.269824 23 H 2.177562 2.555941 0.967901 2.791568 7.637699 24 H 7.963307 6.410265 8.754583 8.315861 0.968202 25 H 6.342222 4.965149 7.312152 7.048307 2.019839 26 H 7.323029 6.553366 8.313716 6.331082 6.289802 27 H 2.843628 2.084920 4.218346 3.578266 4.935299 28 H 2.892241 2.087233 4.244378 2.775736 4.975675 29 H 6.389263 4.835724 6.889538 6.560833 2.430194 30 H 4.134910 2.603844 4.833510 4.982332 3.169780 31 H 6.974005 5.586520 8.020164 6.983621 2.083599 32 H 5.150944 4.008861 6.453425 5.258352 3.263652 33 H 7.339267 5.977616 7.652142 7.121958 4.407176 34 H 8.568523 7.488861 8.876265 7.900611 6.565351 6 7 8 9 10 6 O 0.000000 7 O 3.606215 0.000000 8 O 5.915411 5.406257 0.000000 9 O 4.215168 3.131127 6.670345 0.000000 10 O 8.533368 6.022183 9.836584 4.562475 0.000000 11 N 4.815113 2.356578 7.379890 2.297840 4.051525 12 N 6.314304 4.186330 8.075388 2.278863 2.284705 13 C 3.307206 2.406611 3.226292 3.806150 7.450147 14 C 3.656072 1.405519 6.712356 2.778114 5.514917 15 C 2.477094 1.440201 4.608951 3.476059 7.161287 16 C 2.477403 2.395726 6.913805 2.783403 6.418307 17 C 1.412951 2.392074 5.605596 2.952851 7.174778 18 C 4.964573 3.013639 7.209259 1.225254 3.576807 19 C 7.403473 4.857549 8.998540 3.609482 1.220607 20 C 6.060722 3.246288 8.293167 3.534773 3.569253 21 C 7.220003 4.388547 9.052201 4.061213 2.386418 22 H 6.961956 5.431216 2.630656 5.984801 8.184169 23 H 6.991752 4.701595 3.417573 6.903296 8.756282 24 H 3.407136 3.981041 8.595384 4.511412 7.498319 25 H 0.975390 3.759007 6.581075 4.705154 8.786281 26 H 6.684982 4.882807 8.217379 2.474479 2.475202 27 H 3.069102 3.352915 2.908481 4.407704 8.361887 28 H 3.818446 2.598521 3.560461 3.125512 6.674960 29 H 4.229435 2.053656 7.402281 3.808667 5.918635 30 H 2.568244 2.080655 4.739754 4.518751 8.061403 31 H 3.039720 3.225485 7.601212 2.425510 6.035689 32 H 2.035375 2.885759 5.516396 2.338158 6.833010 33 H 6.218141 3.368096 8.566173 4.376941 4.487103 34 H 8.164322 5.217039 9.864722 5.136339 2.697126 11 12 13 14 15 11 N 0.000000 12 N 2.332263 0.000000 13 C 4.349163 5.438557 0.000000 14 C 1.472630 3.684537 3.563774 0.000000 15 C 3.490713 5.118280 1.512816 2.351167 0.000000 16 C 2.560782 4.363130 3.711808 1.552998 2.421443 17 C 3.493018 4.969751 2.542100 2.446714 1.546357 18 C 1.397891 1.369396 4.321245 2.468519 3.834800 19 C 2.834033 1.413758 6.427905 4.297759 6.019389 20 C 1.375825 2.673705 5.424989 2.466670 4.578712 21 C 2.405071 2.385795 6.360419 3.731000 5.714329 22 H 6.778175 6.790925 3.795076 6.643322 5.204767 23 H 6.572931 7.519132 3.974194 6.069082 4.757896 24 H 3.816284 5.723620 5.482467 2.911964 4.047086 25 H 4.901424 6.646079 3.927864 3.621616 2.816907 26 H 3.236495 1.008490 5.770434 4.481452 5.642120 27 H 5.241339 6.267707 1.094758 4.372881 2.144855 28 H 4.025697 4.672603 1.094050 3.604612 2.144084 29 H 2.047861 4.379705 4.358805 1.096495 3.031770 30 H 4.249403 6.092623 2.148704 2.919767 1.096584 31 H 2.629280 3.976087 4.419860 2.213280 3.328293 32 H 3.602754 4.558980 2.597274 2.956990 2.174269 33 H 2.083084 3.751203 5.722646 2.600364 4.720007 34 H 3.377896 3.372733 7.265675 4.584981 6.598714 16 17 18 19 20 16 C 0.000000 17 C 1.541808 0.000000 18 C 3.037963 3.612738 0.000000 19 C 5.243119 6.042186 2.502368 0.000000 20 C 3.734828 4.777754 2.408104 2.420467 0.000000 21 C 4.906969 5.889995 2.836458 1.445836 1.352439 22 H 7.176634 6.163009 6.328569 7.587660 7.512009 23 H 6.970355 6.249625 6.851643 7.941680 6.956019 24 H 1.975260 3.196132 4.568231 6.348299 4.573950 25 H 2.422444 1.914642 5.285777 7.617616 6.033767 26 H 4.961818 5.390540 2.023067 2.067060 3.682178 27 H 4.179084 2.752020 5.121004 7.354611 6.398337 28 H 3.836242 2.820753 3.691092 5.736287 5.124153 29 H 2.169224 3.241616 3.325966 4.707968 2.474301 30 H 2.933564 2.174306 4.805298 6.892476 5.194935 31 H 1.094426 2.203978 2.768465 4.934239 3.814532 32 H 2.143435 1.089774 3.290339 5.789296 4.967498 33 H 3.929207 5.045321 3.353991 3.411241 1.079155 34 H 5.818644 6.857219 3.911536 2.179304 2.121067 21 22 23 24 25 21 C 0.000000 22 H 7.905708 0.000000 23 H 7.619692 3.481920 0.000000 24 H 5.762820 9.081332 8.488073 0.000000 25 H 7.269661 7.687600 7.339034 2.794447 0.000000 26 H 3.298192 6.776063 7.956438 6.393790 7.122662 27 H 7.352454 4.048433 4.544269 5.840997 3.810827 28 H 5.882460 3.382334 4.295182 5.761632 4.522174 29 H 3.826347 7.446194 6.402688 2.748838 3.951922 30 H 6.418749 5.765188 4.759001 4.122970 2.638824 31 H 4.800720 7.649259 7.805425 2.183872 3.084565 32 H 5.902086 5.790483 6.476274 3.914509 2.775165 33 H 2.118252 8.004597 6.973230 4.435590 6.040090 34 H 1.075185 8.664730 8.139778 6.483795 8.148058 26 27 28 29 30 26 H 0.000000 27 H 6.504693 0.000000 28 H 4.882370 1.797056 0.000000 29 H 5.271820 5.161980 4.548627 0.000000 30 H 6.678187 2.516523 3.050930 3.262578 0.000000 31 H 4.466446 4.838914 4.321414 2.857300 3.967725 32 H 4.792929 2.731321 2.487852 3.930105 3.035374 33 H 4.759439 6.695931 5.613612 2.143553 5.122863 34 H 4.208314 8.287379 6.831233 4.485229 7.219279 31 32 33 34 31 H 0.000000 32 H 2.340478 0.000000 33 H 4.199530 5.444953 0.000000 34 H 5.750305 6.934563 2.464203 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.854590 -1.102706 0.039328 2 8 0 -2.656164 -0.161275 0.556902 3 8 0 -4.416685 -1.673480 1.445999 4 8 0 -3.021827 -2.339451 -0.647587 5 8 0 1.398902 3.565774 0.730669 6 8 0 -0.643229 3.588457 -0.911186 7 8 0 0.092304 0.584374 0.943339 8 8 0 -4.892865 -0.525668 -0.829653 9 8 0 1.681112 0.166868 -1.722245 10 8 0 4.583577 -3.146189 -0.532487 11 7 0 2.345621 0.077195 0.475584 12 7 0 3.122343 -1.477354 -1.079901 13 6 0 -1.879666 0.558114 -0.435944 14 6 0 1.387855 1.124307 0.869131 15 6 0 -0.867501 1.426924 0.277710 16 6 0 1.337451 2.370228 -0.056581 17 6 0 -0.063674 2.317614 -0.697870 18 6 0 2.315252 -0.397662 -0.838831 19 6 0 3.925205 -2.188648 -0.158931 20 6 0 3.084601 -0.573894 1.436253 21 6 0 3.860843 -1.651805 1.182001 22 1 0 -3.547458 -2.722750 -1.361691 23 1 0 -3.704671 -1.965181 2.033178 24 1 0 2.313300 3.882997 0.756375 25 1 0 -0.303597 4.147319 -0.187510 26 1 0 3.133733 -1.812421 -2.031033 27 1 0 -2.550654 1.186995 -1.029896 28 1 0 -1.360215 -0.158303 -1.079266 29 1 0 1.714352 1.440837 1.866883 30 1 0 -1.374594 2.058101 1.017283 31 1 0 2.137259 2.364851 -0.803606 32 1 0 0.029479 1.820840 -1.663347 33 1 0 3.019773 -0.162735 2.431905 34 1 0 4.433200 -2.125195 1.959389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3658091 0.1664162 0.1298323 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1988.8995943550 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72863274 A.U. after 13 cycles Convg = 0.5857D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008799093 RMS 0.002036768 Step number 10 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 8.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00212 0.00233 0.00518 0.00833 0.01352 Eigenvalues --- 0.01556 0.02059 0.02456 0.02461 0.02595 Eigenvalues --- 0.02659 0.02669 0.02740 0.02808 0.02849 Eigenvalues --- 0.02969 0.03486 0.03683 0.04328 0.04544 Eigenvalues --- 0.04863 0.05128 0.05295 0.05409 0.05512 Eigenvalues --- 0.05535 0.05746 0.05820 0.06083 0.06476 Eigenvalues --- 0.06611 0.07685 0.08418 0.10527 0.11560 Eigenvalues --- 0.13565 0.13783 0.14168 0.14403 0.14685 Eigenvalues --- 0.15975 0.15994 0.16000 0.16005 0.16039 Eigenvalues --- 0.16081 0.16684 0.17055 0.18786 0.19146 Eigenvalues --- 0.20111 0.21431 0.22007 0.22100 0.22394 Eigenvalues --- 0.22931 0.24258 0.24569 0.25004 0.25184 Eigenvalues --- 0.25521 0.27557 0.27768 0.28045 0.32760 Eigenvalues --- 0.33629 0.33949 0.34219 0.34260 0.34284 Eigenvalues --- 0.35731 0.37943 0.39142 0.41263 0.41533 Eigenvalues --- 0.43423 0.45382 0.48453 0.49497 0.50343 Eigenvalues --- 0.51342 0.51414 0.51955 0.55114 0.56724 Eigenvalues --- 0.60617 0.61084 0.63516 0.68128 0.77157 Eigenvalues --- 0.82066 0.93817 0.94120 0.96019 0.99804 Eigenvalues --- 1.025521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.94249 0.05751 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.07552687 RMS(Int)= 0.00105517 Iteration 2 RMS(Cart)= 0.00268026 RMS(Int)= 0.00009146 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00009145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04146 -0.00240 0.00027 -0.00912 -0.00885 3.03261 R2 3.05906 -0.00733 0.00027 -0.01493 -0.01466 3.04440 R3 3.10219 -0.00880 0.00011 -0.01730 -0.01718 3.08501 R4 2.78125 0.00241 0.00002 0.00142 0.00145 2.78269 R5 2.74252 -0.00197 0.00010 -0.00879 -0.00869 2.73383 R6 1.82907 0.00391 0.00022 0.00132 0.00154 1.83061 R7 1.82547 0.00562 0.00024 0.00362 0.00386 1.82933 R8 2.70757 -0.00010 -0.00049 -0.00150 -0.00200 2.70557 R9 1.82964 -0.00086 0.00007 -0.00096 -0.00089 1.82874 R10 2.67009 -0.00471 0.00019 -0.01114 -0.01095 2.65914 R11 1.84322 -0.00060 -0.00033 -0.00028 -0.00061 1.84261 R12 2.65605 0.00245 0.00009 0.00622 0.00636 2.66240 R13 2.72159 -0.00063 -0.00034 -0.00346 -0.00391 2.71767 R14 2.31539 -0.00286 -0.00011 -0.00374 -0.00385 2.31155 R15 2.30661 -0.00161 -0.00008 -0.00131 -0.00139 2.30522 R16 2.78287 0.00265 -0.00048 0.00044 -0.00004 2.78283 R17 2.64163 0.00607 0.00021 0.00532 0.00559 2.64722 R18 2.59993 0.00498 0.00010 0.00815 0.00826 2.60819 R19 2.58778 0.00690 0.00030 0.00922 0.00956 2.59735 R20 2.67162 0.00100 0.00018 -0.00292 -0.00274 2.66887 R21 1.90577 0.00504 0.00016 0.00518 0.00534 1.91111 R22 2.85881 -0.00073 -0.00005 -0.00126 -0.00131 2.85749 R23 2.06879 0.00014 0.00001 0.00049 0.00050 2.06930 R24 2.06745 0.00031 -0.00002 0.00114 0.00112 2.06857 R25 2.93474 -0.00019 0.00032 -0.00282 -0.00235 2.93239 R26 2.07208 0.00005 0.00007 0.00037 0.00045 2.07252 R27 2.92219 -0.00005 -0.00039 -0.00128 -0.00181 2.92039 R28 2.07224 0.00115 0.00002 0.00352 0.00354 2.07578 R29 2.91359 0.00216 -0.00005 0.01011 0.01010 2.92370 R30 2.06816 -0.00256 -0.00003 -0.00334 -0.00337 2.06480 R31 2.05937 0.00010 0.00047 -0.00020 0.00027 2.05964 R32 2.73223 0.00502 0.00039 0.00618 0.00652 2.73875 R33 2.55574 -0.00136 -0.00006 -0.00315 -0.00325 2.55248 R34 2.03931 0.00415 0.00017 0.00481 0.00497 2.04428 R35 2.03180 0.00447 0.00018 0.00572 0.00590 2.03770 A1 1.75723 -0.00132 0.00010 -0.00359 -0.00350 1.75373 A2 1.76961 -0.00086 -0.00050 -0.00017 -0.00068 1.76893 A3 2.07811 0.00104 0.00006 0.00239 0.00244 2.08054 A4 1.84847 -0.00019 0.00001 -0.00074 -0.00074 1.84773 A5 1.98925 0.00029 -0.00010 -0.00109 -0.00120 1.98806 A6 1.98907 0.00067 0.00038 0.00249 0.00287 1.99194 A7 2.05821 0.00254 0.00009 0.01481 0.01489 2.07311 A8 1.95842 -0.00062 -0.00023 -0.00050 -0.00074 1.95768 A9 1.90946 -0.00079 0.00032 -0.00064 -0.00032 1.90914 A10 1.90550 -0.00023 -0.00067 -0.00014 -0.00081 1.90469 A11 1.83434 0.00203 0.00150 0.01227 0.01377 1.84811 A12 1.94460 -0.00013 -0.00042 -0.00653 -0.00740 1.93720 A13 2.06996 0.00731 -0.00081 0.01516 0.01430 2.08426 A14 2.09350 -0.00615 0.00059 -0.01175 -0.01128 2.08222 A15 2.10304 -0.00118 0.00026 -0.00092 -0.00059 2.10245 A16 2.23535 0.00248 0.00008 0.00791 0.00808 2.24343 A17 2.02044 -0.00168 -0.00009 -0.00776 -0.00789 2.01255 A18 2.02730 -0.00080 0.00000 -0.00015 -0.00019 2.02711 A19 1.89645 -0.00015 -0.00012 0.00134 0.00121 1.89766 A20 1.90496 0.00020 0.00007 0.00135 0.00142 1.90638 A21 1.90892 0.00001 0.00006 0.00142 0.00147 1.91039 A22 1.91358 -0.00021 -0.00000 -0.00321 -0.00321 1.91036 A23 1.91324 0.00045 -0.00001 0.00331 0.00330 1.91654 A24 1.92639 -0.00029 0.00001 -0.00412 -0.00411 1.92228 A25 1.91819 -0.00257 -0.00089 0.00069 -0.00030 1.91789 A26 1.88572 -0.00041 0.00010 0.00080 0.00073 1.88645 A27 1.91486 0.00130 0.00078 -0.00220 -0.00144 1.91342 A28 2.01780 0.00565 -0.00086 0.02060 0.01981 2.03761 A29 1.82841 -0.00132 0.00078 -0.00064 0.00025 1.82867 A30 1.89702 -0.00273 0.00018 -0.02051 -0.02035 1.87667 A31 1.90491 0.00049 -0.00009 0.00634 0.00636 1.91127 A32 1.85680 0.00087 -0.00013 -0.00455 -0.00502 1.85178 A33 1.91049 -0.00076 0.00042 -0.00225 -0.00172 1.90877 A34 1.96164 -0.00059 0.00035 -0.00193 -0.00139 1.96025 A35 1.91699 0.00010 0.00005 -0.00233 -0.00236 1.91464 A36 1.91170 -0.00012 -0.00060 0.00466 0.00408 1.91579 A37 1.91826 -0.00115 0.00170 -0.01813 -0.01653 1.90174 A38 1.87128 -0.00048 0.00059 -0.00672 -0.00628 1.86501 A39 1.92602 0.00143 -0.00045 0.01890 0.01850 1.94451 A40 1.82352 0.00029 -0.00015 -0.00496 -0.00521 1.81831 A41 1.95974 0.00036 -0.00088 0.00935 0.00855 1.96829 A42 1.96064 -0.00059 -0.00071 -0.00103 -0.00168 1.95897 A43 1.98241 0.00029 -0.00266 0.00790 0.00538 1.98780 A44 1.98761 -0.00011 0.00012 0.00031 0.00054 1.98815 A45 1.88737 -0.00081 0.00261 -0.01748 -0.01495 1.87242 A46 1.80250 -0.00056 0.00042 -0.00623 -0.00610 1.79640 A47 1.91856 0.00012 0.00015 -0.00331 -0.00313 1.91543 A48 1.88217 0.00115 -0.00074 0.02045 0.01983 1.90200 A49 2.13256 0.00429 0.00001 0.01000 0.00960 2.14216 A50 2.14288 -0.00179 0.00027 -0.00110 -0.00124 2.14163 A51 2.00485 -0.00225 -0.00023 -0.00552 -0.00594 1.99891 A52 2.09628 0.00084 0.00005 0.00335 0.00340 2.09968 A53 2.21320 0.00107 0.00002 0.00173 0.00176 2.21496 A54 1.97369 -0.00191 -0.00007 -0.00507 -0.00515 1.96854 A55 2.15819 0.00141 -0.00011 0.00121 0.00112 2.15930 A56 2.01712 -0.00290 -0.00013 -0.01088 -0.01101 2.00611 A57 2.10783 0.00149 0.00023 0.00968 0.00990 2.11774 A58 2.08960 0.00148 0.00007 0.00287 0.00288 2.09248 A59 2.07532 -0.00131 -0.00013 -0.00403 -0.00413 2.07119 A60 2.11826 -0.00017 0.00006 0.00114 0.00123 2.11949 D1 -3.13837 -0.00043 -0.00171 -0.00581 -0.00752 3.13729 D2 1.24558 0.00036 -0.00161 -0.00399 -0.00560 1.23998 D3 -0.95137 -0.00048 -0.00174 -0.00868 -0.01041 -0.96178 D4 -0.79573 0.00068 -0.00237 -0.00274 -0.00510 -0.80084 D5 1.04094 -0.00075 -0.00287 -0.00437 -0.00724 1.03370 D6 -3.04161 0.00016 -0.00245 -0.00247 -0.00492 -3.04653 D7 -2.63696 -0.00094 -0.00563 -0.01081 -0.01644 -2.65341 D8 1.81857 0.00083 -0.00557 -0.00666 -0.01223 1.80634 D9 -0.38217 0.00014 -0.00570 -0.00638 -0.01208 -0.39424 D10 3.08965 -0.00019 0.00109 -0.00050 0.00059 3.09024 D11 1.00360 0.00004 0.00112 0.00181 0.00293 1.00654 D12 -1.10556 0.00027 0.00104 0.00515 0.00619 -1.09936 D13 1.68877 0.00076 -0.00453 0.02714 0.02257 1.71134 D14 -2.62230 0.00029 -0.00351 0.00891 0.00541 -2.61688 D15 -0.48187 0.00013 -0.00428 0.01480 0.01054 -0.47133 D16 1.50148 0.00029 0.02135 0.07055 0.09177 1.59325 D17 -0.55556 0.00089 0.02261 0.07274 0.09545 -0.46011 D18 -2.64721 0.00006 0.02160 0.05892 0.08056 -2.56665 D19 -2.32851 -0.00466 -0.00313 -0.06274 -0.06577 -2.39428 D20 -0.11239 0.00043 -0.00472 -0.03570 -0.04032 -0.15271 D21 1.95310 -0.00236 -0.00400 -0.06113 -0.06509 1.88801 D22 2.47772 -0.00009 0.00340 0.04957 0.05292 2.53064 D23 0.35723 -0.00017 0.00310 0.05102 0.05401 0.41124 D24 -1.70688 -0.00013 0.00366 0.04923 0.05288 -1.65399 D25 1.24548 -0.00055 -0.00120 -0.00335 -0.00455 1.24093 D26 -0.89443 -0.00210 -0.00003 -0.02015 -0.02017 -0.91460 D27 -2.98170 -0.00101 -0.00030 -0.00593 -0.00624 -2.98794 D28 -1.70186 -0.00030 -0.00144 -0.01763 -0.01906 -1.72092 D29 2.44141 -0.00185 -0.00027 -0.03443 -0.03469 2.40673 D30 0.35415 -0.00077 -0.00054 -0.02021 -0.02076 0.33339 D31 0.21127 -0.00190 -0.00097 -0.04952 -0.05072 0.16055 D32 -3.00992 0.00148 -0.00027 -0.00326 -0.00363 -3.01355 D33 -3.12567 -0.00271 -0.00069 -0.03639 -0.03723 3.12028 D34 -0.06368 0.00067 0.00001 0.00987 0.00986 -0.05382 D35 2.99569 0.00078 0.00026 0.01648 0.01657 3.01226 D36 -0.15659 0.00058 0.00039 0.01740 0.01766 -0.13893 D37 0.05208 0.00009 0.00013 0.00016 0.00024 0.05232 D38 -3.10020 -0.00011 0.00026 0.00107 0.00134 -3.09887 D39 3.11088 0.00274 0.00054 0.03278 0.03312 -3.13919 D40 0.04941 -0.00097 -0.00015 -0.01434 -0.01450 0.03491 D41 -0.04673 0.00251 0.00020 0.03322 0.03327 -0.01346 D42 -3.10820 -0.00120 -0.00049 -0.01391 -0.01435 -3.12255 D43 3.12907 0.00029 0.00003 0.00556 0.00562 3.13468 D44 -0.01743 0.00064 0.00014 0.00814 0.00827 -0.00916 D45 0.00355 0.00052 0.00037 0.00519 0.00552 0.00907 D46 3.14023 0.00088 0.00048 0.00776 0.00817 -3.13478 D47 1.16354 -0.00043 0.00059 0.02602 0.02675 1.19029 D48 -3.06405 0.00062 0.00059 0.02331 0.02378 -3.04027 D49 -0.93105 0.00014 0.00010 0.02628 0.02637 -0.90467 D50 -3.03898 -0.00041 0.00060 0.02658 0.02730 -3.01168 D51 -0.98339 0.00064 0.00060 0.02386 0.02434 -0.95905 D52 1.14961 0.00016 0.00011 0.02684 0.02693 1.17654 D53 -0.92173 -0.00061 0.00060 0.02154 0.02227 -0.89946 D54 1.13386 0.00044 0.00060 0.01882 0.01930 1.15317 D55 -3.01632 -0.00005 0.00011 0.02180 0.02190 -2.99443 D56 1.82590 -0.00117 0.00581 -0.01172 -0.00588 1.82002 D57 -0.17686 -0.00025 0.00441 0.00679 0.01120 -0.16566 D58 -2.30630 0.00008 0.00584 0.00600 0.01184 -2.29446 D59 -2.30025 -0.00087 0.00414 0.00444 0.00868 -2.29157 D60 1.98018 0.00004 0.00273 0.02295 0.02576 2.00593 D61 -0.14926 0.00038 0.00416 0.02216 0.02639 -0.12287 D62 -0.25096 -0.00095 0.00471 0.00193 0.00663 -0.24433 D63 -2.25372 -0.00004 0.00331 0.02044 0.02371 -2.23001 D64 1.90003 0.00030 0.00474 0.01965 0.02435 1.92438 D65 -2.60671 0.00046 0.00079 -0.04440 -0.04357 -2.65028 D66 -0.44529 0.00011 -0.00027 -0.04372 -0.04398 -0.48927 D67 1.55934 0.00121 -0.00083 -0.02486 -0.02571 1.53363 D68 1.59259 -0.00037 0.00078 -0.04814 -0.04734 1.54525 D69 -2.52918 -0.00071 -0.00027 -0.04746 -0.04776 -2.57693 D70 -0.52455 0.00038 -0.00084 -0.02860 -0.02948 -0.55402 D71 -0.54340 -0.00002 0.00091 -0.04717 -0.04629 -0.58969 D72 1.61802 -0.00036 -0.00015 -0.04649 -0.04671 1.57131 D73 -2.66054 0.00073 -0.00072 -0.02763 -0.02843 -2.68897 D74 0.49208 0.00129 -0.00750 0.05333 0.04580 0.53787 D75 -1.66592 0.00137 -0.00458 0.04768 0.04303 -1.62289 D76 2.58665 0.00101 -0.00464 0.04575 0.04113 2.62779 D77 2.52764 -0.00009 -0.00536 0.02737 0.02194 2.54958 D78 0.36964 -0.00001 -0.00244 0.02171 0.01917 0.38881 D79 -1.66097 -0.00037 -0.00250 0.01978 0.01728 -1.64369 D80 -1.62671 0.00020 -0.00690 0.03497 0.02805 -1.59866 D81 2.49848 0.00028 -0.00399 0.02931 0.02528 2.52376 D82 0.46787 -0.00008 -0.00404 0.02739 0.02338 0.49126 D83 3.13528 0.00042 0.00013 0.00557 0.00571 3.14099 D84 -0.00998 0.00022 -0.00008 0.00118 0.00108 -0.00890 D85 -0.00102 0.00004 0.00001 0.00278 0.00284 0.00182 D86 3.13691 -0.00016 -0.00020 -0.00161 -0.00179 3.13513 D87 -0.01722 -0.00042 -0.00013 -0.00667 -0.00681 -0.02403 D88 3.12813 -0.00021 0.00008 -0.00216 -0.00204 3.12609 D89 3.13559 -0.00018 -0.00026 -0.00751 -0.00784 3.12775 D90 -0.00224 0.00003 -0.00005 -0.00299 -0.00307 -0.00532 Item Value Threshold Converged? Maximum Force 0.008799 0.002500 NO RMS Force 0.002037 0.001667 NO Maximum Displacement 0.281708 0.010000 NO RMS Displacement 0.074604 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604787 0.000000 3 O 1.611026 2.472117 0.000000 4 O 1.632517 2.504363 2.588180 0.000000 5 O 7.014570 5.460530 7.778209 7.487952 0.000000 6 O 5.728730 4.470038 6.843152 6.361628 2.630485 7 O 4.401222 2.893329 5.067545 4.566887 3.247373 8 O 1.472538 2.655165 2.585837 2.607484 7.622258 9 O 6.059231 5.004483 7.189251 5.546276 4.293538 10 O 8.938780 8.076810 9.527469 7.953560 7.540895 11 N 6.416367 5.077891 7.108958 6.114432 3.618553 12 N 7.277030 6.300456 8.109132 6.464515 5.658047 13 C 2.627492 1.446681 3.855550 3.119204 4.567763 14 C 5.783898 4.276787 6.471955 5.855977 2.429316 15 C 3.920259 2.405026 4.834189 4.432382 3.112588 16 C 6.263480 4.775892 7.180398 6.483629 1.431728 17 C 5.157876 3.793348 6.261883 5.523316 2.393371 18 C 6.423772 5.290806 7.335568 5.860568 4.394808 19 C 8.065149 7.076444 8.675998 7.233105 6.350292 20 C 7.200488 5.897261 7.648856 6.841145 4.488808 21 C 7.975467 6.827709 8.400841 7.372849 5.755000 22 H 2.156695 3.316459 3.102973 0.968042 8.270564 23 H 2.170598 2.543611 0.968718 2.774796 7.555465 24 H 7.930240 6.372632 8.684345 8.322972 0.967730 25 H 6.363061 4.995934 7.327889 7.068254 2.017627 26 H 7.545501 6.718830 8.488637 6.593600 6.337693 27 H 2.854453 2.082147 4.217093 3.579579 4.885715 28 H 2.898578 2.084738 4.235613 2.779443 4.978362 29 H 6.381582 4.824094 6.854612 6.583745 2.385074 30 H 4.120749 2.589113 4.794361 4.964061 3.097386 31 H 7.014888 5.611474 8.032423 7.055814 2.094267 32 H 5.161439 4.007366 6.444292 5.274075 3.281300 33 H 7.387162 6.004127 7.667941 7.223545 4.332978 34 H 8.726243 7.600237 8.997723 8.127059 6.520630 6 7 8 9 10 6 O 0.000000 7 O 3.608339 0.000000 8 O 5.883965 5.428196 0.000000 9 O 4.315886 3.133716 6.815618 0.000000 10 O 8.594092 6.042763 10.100708 4.564483 0.000000 11 N 4.832356 2.359034 7.478535 2.304763 4.058150 12 N 6.385577 4.202528 8.303033 2.280853 2.285013 13 C 3.279237 2.409792 3.242616 3.916307 7.609233 14 C 3.656312 1.408884 6.745037 2.803285 5.522816 15 C 2.475862 1.438129 4.620431 3.553914 7.230112 16 C 2.477646 2.397973 6.936395 2.874038 6.453156 17 C 1.407158 2.385179 5.615306 3.056919 7.245272 18 C 5.024851 3.027585 7.381923 1.223218 3.584409 19 C 7.456279 4.877590 9.225938 3.612895 1.219872 20 C 6.065214 3.253290 8.399760 3.542675 3.571856 21 C 7.238461 4.400766 9.217479 4.065241 2.389965 22 H 6.943806 5.448520 2.627926 6.120204 8.532126 23 H 6.945891 4.695423 3.412238 6.952108 8.920332 24 H 3.404912 3.975229 8.563071 4.609309 7.505208 25 H 0.975065 3.816932 6.595666 4.788078 8.820007 26 H 6.774722 4.897751 8.477003 2.470482 2.477727 27 H 3.018173 3.351892 2.934857 4.527453 8.527251 28 H 3.797769 2.597454 3.579308 3.245789 6.880741 29 H 4.210806 2.055726 7.393630 3.835908 5.913918 30 H 2.587934 2.079045 4.742232 4.591146 8.091573 31 H 3.025978 3.227014 7.648433 2.531339 6.093049 32 H 2.019711 2.864174 5.542387 2.459082 6.941012 33 H 6.185968 3.358551 8.611282 4.382147 4.496715 34 H 8.175550 5.232055 10.028621 5.143490 2.699368 11 12 13 14 15 11 N 0.000000 12 N 2.334564 0.000000 13 C 4.414867 5.589577 0.000000 14 C 1.472611 3.694923 3.581189 0.000000 15 C 3.511255 5.192924 1.512121 2.346263 0.000000 16 C 2.575525 4.410849 3.724795 1.551752 2.419021 17 C 3.516936 5.048852 2.539546 2.444994 1.545402 18 C 1.400847 1.374457 4.444924 2.481441 3.901378 19 C 2.841345 1.412308 6.571391 4.305976 6.081223 20 C 1.380194 2.672655 5.491663 2.462314 4.589291 21 C 2.408139 2.383416 6.462174 3.728195 5.743736 22 H 6.918254 7.070690 3.806587 6.703598 5.214197 23 H 6.616725 7.644590 3.956459 6.066171 4.730383 24 H 3.819819 5.755969 5.462188 2.905501 4.017139 25 H 4.919870 6.693011 3.949786 3.645177 2.868033 26 H 3.239473 1.011317 5.937337 4.494455 5.728991 27 H 5.295854 6.423180 1.095024 4.376343 2.142104 28 H 4.124204 4.864847 1.094642 3.643849 2.146312 29 H 2.048207 4.381695 4.345872 1.096730 2.998486 30 H 4.238019 6.138529 2.147784 2.890225 1.098457 31 H 2.659097 4.042993 4.448102 2.216866 3.330859 32 H 3.642703 4.669708 2.599506 2.959385 2.171246 33 H 2.081931 3.752269 5.741383 2.579730 4.690550 34 H 3.384541 3.372337 7.363569 4.583005 6.622405 16 17 18 19 20 16 C 0.000000 17 C 1.547155 0.000000 18 C 3.085477 3.681998 0.000000 19 C 5.275435 6.105487 2.510504 0.000000 20 C 3.734439 4.792342 2.414052 2.424033 0.000000 21 C 4.913714 5.920995 2.842066 1.449285 1.350717 22 H 7.233225 6.185804 6.531589 7.889507 7.682683 23 H 6.954698 6.224017 6.941024 8.080875 7.012708 24 H 1.973444 3.193857 4.605961 6.354054 4.545060 25 H 2.408043 1.918886 5.330716 7.649274 6.038706 26 H 5.020602 5.484350 2.024948 2.067871 3.683921 27 H 4.173998 2.735676 5.242063 7.498723 6.452679 28 H 3.876134 2.830266 3.847195 5.925887 5.233265 29 H 2.153069 3.221463 3.335643 4.704904 2.460736 30 H 2.909502 2.177857 4.848712 6.915639 5.159950 31 H 1.092644 2.206182 2.827932 4.988097 3.835797 32 H 2.162938 1.089917 3.380275 5.886541 5.007375 33 H 3.899979 5.023941 3.357346 3.420595 1.081788 34 H 5.819983 6.882880 3.920294 2.182362 2.122851 21 22 23 24 25 21 C 0.000000 22 H 8.149711 0.000000 23 H 7.722417 3.461494 0.000000 24 H 5.734764 9.106848 8.418574 0.000000 25 H 7.277652 7.714716 7.360449 2.751569 0.000000 26 H 3.299764 7.081436 8.094356 6.444698 7.181142 27 H 7.446481 4.065365 4.537551 5.798227 3.802832 28 H 6.031892 3.401619 4.279133 5.782033 4.542124 29 H 3.810947 7.480552 6.367805 2.719317 3.961671 30 H 6.400984 5.760291 4.712692 4.051585 2.721225 31 H 4.830525 7.743101 7.811989 2.196896 3.024163 32 H 5.965266 5.826760 6.458975 3.938314 2.755410 33 H 2.124748 8.121597 6.985963 4.372275 6.017725 34 H 1.078304 8.917904 8.247126 6.441771 8.149711 26 27 28 29 30 26 H 0.000000 27 H 6.685179 0.000000 28 H 5.086232 1.795186 0.000000 29 H 5.277967 5.132030 4.566678 0.000000 30 H 6.743442 2.522874 3.052037 3.188556 0.000000 31 H 4.543774 4.846489 4.383440 2.855047 3.947824 32 H 4.919661 2.724134 2.499217 3.921667 3.041380 33 H 4.763164 6.698058 5.677393 2.110409 5.039862 34 H 4.211525 8.376780 6.979464 4.468386 7.189877 31 32 33 34 31 H 0.000000 32 H 2.367863 0.000000 33 H 4.195950 5.449796 0.000000 34 H 5.776209 6.994984 2.475748 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.913742 -1.118855 0.046003 2 8 0 -2.694875 -0.199370 0.540220 3 8 0 -4.430330 -1.703223 1.455632 4 8 0 -3.117378 -2.344859 -0.680518 5 8 0 1.286257 3.529489 0.792391 6 8 0 -0.726626 3.546322 -0.900970 7 8 0 0.090095 0.511491 0.871848 8 8 0 -4.977472 -0.520142 -0.777640 9 8 0 1.737000 0.109302 -1.763703 10 8 0 4.805196 -3.017295 -0.481100 11 7 0 2.373692 0.095092 0.451326 12 7 0 3.270250 -1.430785 -1.071195 13 6 0 -1.927145 0.528801 -0.446311 14 6 0 1.368683 1.101894 0.831968 15 6 0 -0.892829 1.369819 0.267405 16 6 0 1.284544 2.373886 -0.052844 17 6 0 -0.118495 2.293388 -0.699907 18 6 0 2.402703 -0.384974 -0.864374 19 6 0 4.090427 -2.092780 -0.131150 20 6 0 3.125548 -0.514408 1.435276 21 6 0 3.965339 -1.547102 1.205643 22 1 0 -3.674744 -2.722596 -1.376048 23 1 0 -3.700671 -2.013808 2.012003 24 1 0 2.183002 3.890947 0.833598 25 1 0 -0.342475 4.140280 -0.229855 26 1 0 3.313361 -1.775416 -2.021002 27 1 0 -2.597732 1.180909 -1.015649 28 1 0 -1.430655 -0.179343 -1.117332 29 1 0 1.659346 1.419815 1.840561 30 1 0 -1.379031 1.972142 1.046779 31 1 0 2.081615 2.423899 -0.798530 32 1 0 -0.031960 1.815199 -1.675492 33 1 0 3.004493 -0.097292 2.426046 34 1 0 4.546403 -1.986916 2.000418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3756341 0.1597096 0.1268659 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.5745387837 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73002356 A.U. after 12 cycles Convg = 0.8116D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003890265 RMS 0.000901447 Step number 11 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00217 0.00236 0.00524 0.00816 0.01325 Eigenvalues --- 0.01559 0.02050 0.02447 0.02458 0.02597 Eigenvalues --- 0.02660 0.02669 0.02740 0.02808 0.02854 Eigenvalues --- 0.03052 0.03342 0.03534 0.04349 0.04563 Eigenvalues --- 0.04850 0.05153 0.05284 0.05407 0.05512 Eigenvalues --- 0.05601 0.05806 0.05980 0.06106 0.06602 Eigenvalues --- 0.06752 0.07696 0.08386 0.10572 0.11564 Eigenvalues --- 0.13455 0.13787 0.14152 0.14413 0.14685 Eigenvalues --- 0.15801 0.15960 0.16000 0.16005 0.16020 Eigenvalues --- 0.16035 0.16927 0.17026 0.18603 0.19498 Eigenvalues --- 0.20091 0.21429 0.22005 0.22085 0.22399 Eigenvalues --- 0.22956 0.23801 0.24449 0.25000 0.25307 Eigenvalues --- 0.25559 0.27519 0.27951 0.28133 0.33538 Eigenvalues --- 0.33634 0.33939 0.34234 0.34269 0.34389 Eigenvalues --- 0.35553 0.37815 0.39099 0.40932 0.41339 Eigenvalues --- 0.44231 0.46196 0.48448 0.49227 0.50721 Eigenvalues --- 0.51338 0.51440 0.52094 0.52894 0.56776 Eigenvalues --- 0.60708 0.61087 0.61946 0.67487 0.77109 Eigenvalues --- 0.78533 0.93507 0.93931 0.95899 0.99824 Eigenvalues --- 1.022291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.05375 0.00083 -0.05459 Cosine: 0.995 > 0.840 Length: 1.009 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04497599 RMS(Int)= 0.00150050 Iteration 2 RMS(Cart)= 0.00185604 RMS(Int)= 0.00010620 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00010612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03261 0.00078 -0.00073 0.00131 0.00057 3.03318 R2 3.04440 -0.00179 -0.00104 -0.00296 -0.00401 3.04039 R3 3.08501 -0.00333 -0.00103 -0.00403 -0.00506 3.07995 R4 2.78269 0.00160 0.00006 0.00146 0.00151 2.78421 R5 2.73383 -0.00019 -0.00057 -0.00028 -0.00085 2.73298 R6 1.83061 0.00301 -0.00013 0.00461 0.00448 1.83509 R7 1.82933 0.00361 -0.00002 0.00618 0.00616 1.83550 R8 2.70557 0.00058 0.00036 0.00136 0.00172 2.70729 R9 1.82874 0.00002 -0.00011 -0.00029 -0.00040 1.82834 R10 2.65914 -0.00114 -0.00077 -0.00720 -0.00797 2.65117 R11 1.84261 -0.00012 0.00028 0.00027 0.00055 1.84316 R12 2.66240 0.00084 0.00025 0.00326 0.00369 2.66610 R13 2.71767 -0.00046 0.00012 -0.00228 -0.00210 2.71557 R14 2.31155 -0.00143 -0.00010 -0.00305 -0.00316 2.30839 R15 2.30522 -0.00102 0.00000 -0.00244 -0.00243 2.30279 R16 2.78283 -0.00200 0.00045 -0.00273 -0.00228 2.78055 R17 2.64722 0.00139 0.00010 0.00413 0.00426 2.65148 R18 2.60819 0.00243 0.00034 0.00647 0.00681 2.61500 R19 2.59735 0.00371 0.00023 0.00825 0.00851 2.60586 R20 2.66887 0.00145 -0.00032 0.00288 0.00256 2.67144 R21 1.91111 0.00259 0.00014 0.00567 0.00581 1.91692 R22 2.85749 -0.00060 -0.00002 -0.00259 -0.00262 2.85488 R23 2.06930 0.00014 0.00001 0.00050 0.00051 2.06981 R24 2.06857 0.00013 0.00008 0.00030 0.00038 2.06895 R25 2.93239 0.00005 -0.00043 -0.00044 -0.00081 2.93158 R26 2.07252 -0.00007 -0.00004 -0.00022 -0.00027 2.07225 R27 2.92039 -0.00012 0.00027 -0.00036 -0.00022 2.92017 R28 2.07578 0.00014 0.00017 0.00124 0.00141 2.07719 R29 2.92370 -0.00142 0.00059 -0.00159 -0.00113 2.92257 R30 2.06480 -0.00095 -0.00015 -0.00354 -0.00369 2.06111 R31 2.05964 0.00120 -0.00043 0.00271 0.00228 2.06192 R32 2.73875 0.00389 -0.00002 0.00943 0.00937 2.74812 R33 2.55248 -0.00063 -0.00012 -0.00247 -0.00263 2.54985 R34 2.04428 0.00211 0.00011 0.00558 0.00569 2.04997 R35 2.03770 0.00230 0.00015 0.00633 0.00648 2.04418 A1 1.75373 -0.00056 -0.00028 -0.00469 -0.00497 1.74876 A2 1.76893 -0.00083 0.00044 -0.00321 -0.00278 1.76615 A3 2.08054 0.00053 0.00008 0.00356 0.00364 2.08418 A4 1.84773 0.00034 -0.00004 0.00081 0.00076 1.84849 A5 1.98806 0.00018 0.00003 0.00241 0.00244 1.99050 A6 1.99194 0.00018 -0.00021 0.00009 -0.00012 1.99182 A7 2.07311 0.00119 0.00072 0.00468 0.00540 2.07850 A8 1.95768 0.00000 0.00018 -0.00451 -0.00433 1.95335 A9 1.90914 0.00007 -0.00032 -0.00312 -0.00344 1.90570 A10 1.90469 0.00001 0.00059 0.00141 0.00200 1.90669 A11 1.84811 -0.00072 -0.00068 -0.00350 -0.00418 1.84393 A12 1.93720 -0.00085 0.00000 -0.00444 -0.00481 1.93239 A13 2.08426 -0.00187 0.00154 -0.00420 -0.00269 2.08157 A14 2.08222 0.00088 -0.00116 0.00117 -0.00003 2.08218 A15 2.10245 0.00099 -0.00028 0.00315 0.00293 2.10538 A16 2.24343 0.00056 0.00036 0.00529 0.00571 2.24915 A17 2.01255 -0.00054 -0.00034 -0.00506 -0.00544 2.00711 A18 2.02711 -0.00002 -0.00001 -0.00025 -0.00029 2.02681 A19 1.89766 0.00011 0.00018 0.00112 0.00130 1.89896 A20 1.90638 0.00013 0.00001 0.00201 0.00202 1.90840 A21 1.91039 -0.00000 0.00003 0.00009 0.00012 1.91051 A22 1.91036 -0.00022 -0.00017 -0.00192 -0.00210 1.90827 A23 1.91654 -0.00001 0.00018 0.00007 0.00025 1.91679 A24 1.92228 -0.00001 -0.00023 -0.00132 -0.00155 1.92073 A25 1.91789 -0.00106 0.00082 -0.01274 -0.01190 1.90599 A26 1.88645 0.00057 -0.00005 -0.00357 -0.00392 1.88253 A27 1.91342 0.00056 -0.00082 0.01424 0.01350 1.92692 A28 2.03761 -0.00028 0.00188 -0.00267 -0.00077 2.03684 A29 1.82867 0.00066 -0.00073 0.00944 0.00872 1.83739 A30 1.87667 -0.00038 -0.00126 -0.00254 -0.00378 1.87290 A31 1.91127 -0.00044 0.00043 0.00213 0.00271 1.91398 A32 1.85178 -0.00008 -0.00015 -0.00695 -0.00747 1.84431 A33 1.90877 0.00057 -0.00049 0.00556 0.00514 1.91391 A34 1.96025 0.00028 -0.00041 -0.00017 -0.00038 1.95987 A35 1.91464 -0.00014 -0.00017 -0.00191 -0.00217 1.91246 A36 1.91579 -0.00016 0.00079 0.00147 0.00229 1.91807 A37 1.90174 0.00126 -0.00250 0.00525 0.00277 1.90450 A38 1.86501 -0.00046 -0.00090 -0.00821 -0.00903 1.85598 A39 1.94451 -0.00040 0.00142 0.00307 0.00438 1.94890 A40 1.81831 -0.00065 -0.00014 -0.00493 -0.00556 1.81275 A41 1.96829 0.00025 0.00130 0.00482 0.00627 1.97456 A42 1.95897 -0.00001 0.00058 -0.00099 -0.00024 1.95873 A43 1.98780 -0.00039 0.00281 0.00171 0.00473 1.99253 A44 1.98815 -0.00082 -0.00009 -0.00572 -0.00556 1.98259 A45 1.87242 0.00122 -0.00328 0.00875 0.00534 1.87776 A46 1.79640 0.00076 -0.00072 -0.00961 -0.01100 1.78541 A47 1.91543 -0.00039 -0.00031 0.00202 0.00183 1.91726 A48 1.90200 -0.00047 0.00177 0.00250 0.00442 1.90642 A49 2.14216 0.00008 0.00051 0.00251 0.00271 2.14487 A50 2.14163 0.00112 -0.00033 0.00417 0.00354 2.14517 A51 1.99891 -0.00118 -0.00010 -0.00555 -0.00579 1.99312 A52 2.09968 0.00042 0.00014 0.00194 0.00208 2.10176 A53 2.21496 0.00035 0.00007 0.00252 0.00259 2.21755 A54 1.96854 -0.00076 -0.00021 -0.00445 -0.00467 1.96387 A55 2.15930 -0.00017 0.00016 -0.00097 -0.00081 2.15850 A56 2.00611 -0.00077 -0.00047 -0.00711 -0.00758 1.99852 A57 2.11774 0.00094 0.00031 0.00809 0.00840 2.12613 A58 2.09248 0.00057 0.00009 0.00264 0.00269 2.09517 A59 2.07119 -0.00057 -0.00010 -0.00392 -0.00400 2.06718 A60 2.11949 0.00001 0.00001 0.00125 0.00127 2.12076 D1 3.13729 -0.00021 0.00122 -0.00032 0.00091 3.13820 D2 1.23998 -0.00020 0.00123 0.00097 0.00219 1.24217 D3 -0.96178 -0.00010 0.00109 0.00121 0.00230 -0.95949 D4 -0.80084 0.00050 0.00197 0.01234 0.01431 -0.78653 D5 1.03370 -0.00049 0.00234 0.00749 0.00983 1.04353 D6 -3.04653 0.00013 0.00206 0.00984 0.01190 -3.03463 D7 -2.65341 -0.00024 0.00446 0.01743 0.02189 -2.63152 D8 1.80634 0.00055 0.00463 0.02336 0.02799 1.83433 D9 -0.39424 -0.00007 0.00476 0.01958 0.02434 -0.36990 D10 3.09024 -0.00003 -0.00100 -0.00231 -0.00331 3.08694 D11 1.00654 0.00010 -0.00091 -0.00182 -0.00273 1.00381 D12 -1.09936 0.00003 -0.00065 -0.00150 -0.00215 -1.10152 D13 1.71134 0.00077 0.00551 0.05632 0.06203 1.77336 D14 -2.61688 0.00038 0.00363 0.04902 0.05246 -2.56443 D15 -0.47133 -0.00018 0.00463 0.04424 0.04886 -0.42247 D16 1.59325 -0.00073 -0.01534 -0.11054 -0.12610 1.46716 D17 -0.46011 -0.00085 -0.01633 -0.09495 -0.11104 -0.57115 D18 -2.56665 -0.00060 -0.01617 -0.10066 -0.11685 -2.68350 D19 -2.39428 0.00016 -0.00057 0.01610 0.01552 -2.37877 D20 -0.15271 -0.00053 0.00232 0.00115 0.00355 -0.14916 D21 1.88801 -0.00035 0.00030 0.00388 0.00419 1.89220 D22 2.53064 0.00047 -0.00038 0.02981 0.02938 2.56003 D23 0.41124 0.00043 -0.00004 0.03294 0.03276 0.44400 D24 -1.65399 0.00038 -0.00063 0.03218 0.03157 -1.62242 D25 1.24093 -0.00041 0.00090 -0.02095 -0.02009 1.22085 D26 -0.91460 -0.00008 -0.00105 -0.00330 -0.00432 -0.91892 D27 -2.98794 0.00009 -0.00005 -0.00534 -0.00540 -2.99334 D28 -1.72092 -0.00046 0.00035 -0.02200 -0.02169 -1.74261 D29 2.40673 -0.00013 -0.00160 -0.00435 -0.00592 2.40081 D30 0.33339 0.00004 -0.00060 -0.00639 -0.00700 0.32639 D31 0.16055 -0.00070 -0.00180 -0.03451 -0.03632 0.12423 D32 -3.01355 -0.00006 0.00006 0.00373 0.00377 -3.00978 D33 3.12028 -0.00066 -0.00134 -0.03367 -0.03502 3.08526 D34 -0.05382 -0.00003 0.00052 0.00457 0.00507 -0.04875 D35 3.01226 -0.00005 0.00064 0.00411 0.00473 3.01699 D36 -0.13893 -0.00003 0.00058 0.00506 0.00563 -0.13330 D37 0.05232 0.00020 -0.00011 0.00383 0.00370 0.05602 D38 -3.09887 0.00022 -0.00017 0.00477 0.00460 -3.09427 D39 -3.13919 0.00043 0.00127 0.02623 0.02748 -3.11171 D40 0.03491 -0.00018 -0.00063 -0.01197 -0.01261 0.02230 D41 -0.01346 0.00039 0.00160 0.02462 0.02622 0.01276 D42 -3.12255 -0.00022 -0.00031 -0.01357 -0.01387 -3.13642 D43 3.13468 0.00003 0.00028 0.00316 0.00346 3.13814 D44 -0.00916 0.00021 0.00031 0.00989 0.01022 0.00106 D45 0.00907 0.00007 -0.00005 0.00481 0.00477 0.01383 D46 -3.13478 0.00025 -0.00001 0.01154 0.01153 -3.12325 D47 1.19029 0.00016 0.00088 0.00469 0.00569 1.19599 D48 -3.04027 -0.00006 0.00072 -0.00268 -0.00207 -3.04234 D49 -0.90467 -0.00017 0.00132 -0.00227 -0.00096 -0.90563 D50 -3.01168 0.00026 0.00090 0.00667 0.00769 -3.00399 D51 -0.95905 0.00004 0.00074 -0.00071 -0.00008 -0.95913 D52 1.17654 -0.00008 0.00135 -0.00030 0.00104 1.17758 D53 -0.89946 0.00011 0.00063 0.00386 0.00461 -0.89485 D54 1.15317 -0.00011 0.00047 -0.00351 -0.00315 1.15001 D55 -2.99443 -0.00023 0.00107 -0.00310 -0.00204 -2.99646 D56 1.82002 -0.00001 -0.00583 -0.04390 -0.04976 1.77026 D57 -0.16566 0.00029 -0.00358 -0.03438 -0.03795 -0.20361 D58 -2.29446 0.00059 -0.00491 -0.03265 -0.03752 -2.33198 D59 -2.29157 -0.00116 -0.00346 -0.06597 -0.06945 -2.36102 D60 2.00593 -0.00087 -0.00121 -0.05644 -0.05764 1.94829 D61 -0.12287 -0.00057 -0.00253 -0.05472 -0.05721 -0.18008 D62 -0.24433 -0.00077 -0.00412 -0.05741 -0.06154 -0.30587 D63 -2.23001 -0.00048 -0.00187 -0.04789 -0.04974 -2.27974 D64 1.92438 -0.00018 -0.00319 -0.04617 -0.04930 1.87507 D65 -2.65028 0.00001 -0.00309 -0.03980 -0.04278 -2.69306 D66 -0.48927 -0.00070 -0.00211 -0.05248 -0.05447 -0.54374 D67 1.53363 -0.00101 -0.00059 -0.05365 -0.05423 1.47940 D68 1.54525 0.00045 -0.00329 -0.03788 -0.04114 1.50411 D69 -2.57693 -0.00026 -0.00231 -0.05056 -0.05282 -2.62976 D70 -0.55402 -0.00057 -0.00079 -0.05173 -0.05259 -0.60662 D71 -0.58969 0.00055 -0.00335 -0.03637 -0.03973 -0.62942 D72 1.57131 -0.00016 -0.00237 -0.04904 -0.05141 1.51990 D73 -2.68897 -0.00047 -0.00085 -0.05021 -0.05118 -2.74015 D74 0.53787 -0.00124 0.00958 0.04314 0.05273 0.59060 D75 -1.62289 -0.00081 0.00666 0.05091 0.05749 -1.56540 D76 2.62779 -0.00055 0.00662 0.05232 0.05901 2.68680 D77 2.54958 -0.00031 0.00627 0.04335 0.04959 2.59917 D78 0.38881 0.00012 0.00335 0.05112 0.05436 0.44317 D79 -1.64369 0.00038 0.00330 0.05254 0.05588 -1.58781 D80 -1.59866 -0.00043 0.00806 0.04549 0.05351 -1.54515 D81 2.52376 -0.00000 0.00514 0.05326 0.05827 2.58203 D82 0.49126 0.00026 0.00510 0.05467 0.05979 0.55105 D83 3.14099 0.00013 0.00019 0.00674 0.00694 -3.13526 D84 -0.00890 0.00006 0.00013 0.00254 0.00268 -0.00621 D85 0.00182 -0.00006 0.00014 -0.00053 -0.00036 0.00146 D86 3.13513 -0.00013 0.00009 -0.00473 -0.00462 3.13050 D87 -0.02403 -0.00011 -0.00024 -0.00572 -0.00595 -0.02998 D88 3.12609 -0.00003 -0.00019 -0.00137 -0.00153 3.12456 D89 3.12775 -0.00012 -0.00018 -0.00663 -0.00682 3.12093 D90 -0.00532 -0.00004 -0.00012 -0.00229 -0.00241 -0.00772 Item Value Threshold Converged? Maximum Force 0.003890 0.002500 NO RMS Force 0.000901 0.001667 YES Maximum Displacement 0.263633 0.010000 NO RMS Displacement 0.045510 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605090 0.000000 3 O 1.608905 2.465604 0.000000 4 O 1.629839 2.499665 2.585087 0.000000 5 O 6.945818 5.388283 7.682827 7.450014 0.000000 6 O 5.709114 4.457041 6.823997 6.335327 2.629176 7 O 4.408583 2.898732 5.065216 4.572392 3.220937 8 O 1.473339 2.658934 2.586731 2.605745 7.552204 9 O 6.031121 4.962289 7.158054 5.539872 4.315338 10 O 8.970438 8.092786 9.572854 7.994815 7.585311 11 N 6.434676 5.085912 7.120996 6.144263 3.644222 12 N 7.294100 6.301782 8.131518 6.497523 5.691978 13 C 2.631549 1.446233 3.851091 3.120530 4.515511 14 C 5.796969 4.283090 6.469268 5.879363 2.432074 15 C 3.921934 2.404644 4.825225 4.432540 3.056090 16 C 6.269478 4.772438 7.165824 6.508809 1.432636 17 C 5.160202 3.792553 6.254108 5.524341 2.385573 18 C 6.436243 5.288117 7.347514 5.891623 4.416601 19 C 8.097859 7.094715 8.717718 7.275765 6.393113 20 C 7.229643 5.918244 7.675279 6.875267 4.524975 21 C 8.010307 6.851147 8.440713 7.413137 5.793602 22 H 2.154170 3.309444 3.112528 0.971303 8.227864 23 H 2.167498 2.526712 0.971088 2.773996 7.450195 24 H 7.880714 6.319198 8.609163 8.315941 0.967518 25 H 6.257658 4.898480 7.210255 6.983991 2.034480 26 H 7.550205 6.707683 8.501591 6.616140 6.372467 27 H 2.860626 2.083415 4.216778 3.582353 4.821638 28 H 2.904948 2.084582 4.234591 2.784914 4.958622 29 H 6.389488 4.829034 6.844100 6.599013 2.394427 30 H 4.118909 2.587760 4.781658 4.961022 2.995112 31 H 7.058861 5.637793 8.052418 7.129507 2.096597 32 H 5.183860 4.019269 6.452402 5.285010 3.290520 33 H 7.409911 6.021898 7.684422 7.248152 4.360693 34 H 8.768998 7.632773 9.047650 8.170925 6.565564 6 7 8 9 10 6 O 0.000000 7 O 3.610153 0.000000 8 O 5.863751 5.438520 0.000000 9 O 4.212711 3.087672 6.782917 0.000000 10 O 8.527792 6.032808 10.122399 4.570538 0.000000 11 N 4.799492 2.349733 7.494132 2.307039 4.062431 12 N 6.307011 4.181789 8.311823 2.285627 2.286478 13 C 3.256407 2.410054 3.251830 3.860949 7.598045 14 C 3.658903 1.410839 6.760192 2.801309 5.525941 15 C 2.476088 1.437019 4.627214 3.490183 7.209037 16 C 2.469202 2.395752 6.944830 2.885774 6.455115 17 C 1.402940 2.377516 5.623830 2.973207 7.189096 18 C 4.946176 3.004476 7.387570 1.221548 3.591706 19 C 7.399518 4.870681 9.250170 3.619823 1.218584 20 C 6.053184 3.256901 8.426335 3.548240 3.575608 21 C 7.207957 4.399962 9.246709 4.070018 2.394895 22 H 6.900740 5.449346 2.618829 6.106133 8.569655 23 H 6.917411 4.679544 3.412668 6.916466 8.967944 24 H 3.366067 3.976368 8.502625 4.678611 7.613286 25 H 0.975357 3.791196 6.482998 4.743496 8.812711 26 H 6.676785 4.870242 8.471551 2.473634 2.481414 27 H 2.982950 3.350403 2.947682 4.461127 8.504573 28 H 3.766584 2.596918 3.589648 3.202692 6.867542 29 H 4.243240 2.066825 7.405273 3.839827 5.924990 30 H 2.605029 2.082323 4.744874 4.527938 8.078474 31 H 2.993243 3.238469 7.693895 2.609037 6.110785 32 H 2.020860 2.831375 5.583658 2.323705 6.824000 33 H 6.194953 3.364632 8.633907 4.384615 4.507300 34 H 8.159835 5.239929 10.066330 5.151612 2.703829 11 12 13 14 15 11 N 0.000000 12 N 2.335875 0.000000 13 C 4.411499 5.568993 0.000000 14 C 1.471402 3.695129 3.588608 0.000000 15 C 3.494710 5.160205 1.510737 2.343060 0.000000 16 C 2.573525 4.412694 3.729833 1.551323 2.407834 17 C 3.479879 4.984114 2.537979 2.438881 1.545287 18 C 1.403102 1.378962 4.423919 2.480368 3.864756 19 C 2.846917 1.413664 6.565087 4.310512 6.064047 20 C 1.383799 2.674837 5.498366 2.464311 4.587279 21 C 2.409585 2.384980 6.464345 3.728396 5.735849 22 H 6.943498 7.097950 3.799096 6.723130 5.207170 23 H 6.620312 7.665553 3.940378 6.049733 4.707260 24 H 3.893049 5.847763 5.424624 2.937285 3.973064 25 H 4.920695 6.671625 3.863691 3.653989 2.807034 26 H 3.242506 1.014389 5.903467 4.495375 5.686327 27 H 5.284212 6.390735 1.095295 4.378010 2.139565 28 H 4.129082 4.848347 1.094841 3.662934 2.145427 29 H 2.053700 4.388650 4.355281 1.096589 3.005451 30 H 4.220317 6.109666 2.145548 2.875949 1.099203 31 H 2.667328 4.074055 4.482884 2.219401 3.334486 32 H 3.561546 4.548436 2.616184 2.927492 2.173378 33 H 2.082557 3.756893 5.749135 2.575336 4.693106 34 H 3.390186 3.376184 7.373888 4.587601 6.624512 16 17 18 19 20 16 C 0.000000 17 C 1.546555 0.000000 18 C 3.083545 3.614260 0.000000 19 C 5.278206 6.054998 2.519227 0.000000 20 C 3.734073 4.769188 2.421163 2.429070 0.000000 21 C 4.910879 5.884713 2.848784 1.454243 1.349325 22 H 7.253319 6.176532 6.556008 7.927915 7.714035 23 H 6.926218 6.201992 6.948713 8.122328 7.031683 24 H 1.975421 3.176538 4.678050 6.457607 4.632814 25 H 2.423342 1.912536 5.302294 7.646244 6.058706 26 H 5.025273 5.409661 2.028002 2.071334 3.689070 27 H 4.170578 2.732177 5.208944 7.481665 6.452845 28 H 3.903191 2.827381 3.836128 5.919325 5.241609 29 H 2.149743 3.232885 3.341024 4.717019 2.469495 30 H 2.872214 2.179989 4.813072 6.905094 5.161330 31 H 1.090691 2.203994 2.859582 5.004681 3.831536 32 H 2.166552 1.091123 3.260389 5.776762 4.934284 33 H 3.893189 5.012475 3.362783 3.431288 1.084798 34 H 5.820686 6.856870 3.930454 2.187089 2.125223 21 22 23 24 25 21 C 0.000000 22 H 8.187437 0.000000 23 H 7.759161 3.477120 0.000000 24 H 5.830874 9.093959 8.338503 0.000000 25 H 7.289072 7.617222 7.239446 2.740923 0.000000 26 H 3.305177 7.096941 8.108149 6.538484 7.148098 27 H 7.440583 4.056669 4.526260 5.737318 3.694955 28 H 6.033288 3.396074 4.268424 5.784831 4.479148 29 H 3.818304 7.493762 6.341993 2.753507 3.996391 30 H 6.399706 5.751462 4.685700 3.955417 2.635241 31 H 4.827831 7.813943 7.817454 2.193932 3.036546 32 H 5.872729 5.829771 6.446230 3.941585 2.774751 33 H 2.130943 8.145090 6.992597 4.445683 6.047496 34 H 1.081733 8.960396 8.294463 6.543731 8.174010 26 27 28 29 30 26 H 0.000000 27 H 6.637578 0.000000 28 H 5.055535 1.794602 0.000000 29 H 5.286219 5.138054 4.584351 0.000000 30 H 6.704758 2.519061 3.050961 3.185642 0.000000 31 H 4.587480 4.869624 4.450634 2.837137 3.917297 32 H 4.788689 2.758170 2.502905 3.904864 3.052552 33 H 4.770592 6.701615 5.685921 2.111250 5.045699 34 H 4.218861 8.380183 6.986100 4.479974 7.200860 31 32 33 34 31 H 0.000000 32 H 2.384076 0.000000 33 H 4.175699 5.392789 0.000000 34 H 5.770587 6.911126 2.486646 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.922545 -1.113052 0.050512 2 8 0 -2.694004 -0.199514 0.532641 3 8 0 -4.441396 -1.664854 1.469977 4 8 0 -3.136107 -2.355985 -0.651633 5 8 0 1.186063 3.526988 0.835705 6 8 0 -0.700141 3.482190 -0.995358 7 8 0 0.100501 0.494657 0.866582 8 8 0 -4.980441 -0.520166 -0.786191 9 8 0 1.705540 0.105544 -1.742281 10 8 0 4.832220 -2.988698 -0.501573 11 7 0 2.382315 0.104910 0.463259 12 7 0 3.278592 -1.410895 -1.071452 13 6 0 -1.913086 0.508331 -0.457668 14 6 0 1.373751 1.102240 0.854610 15 6 0 -0.876386 1.349217 0.249783 16 6 0 1.282491 2.381108 -0.018758 17 6 0 -0.086354 2.249637 -0.726437 18 6 0 2.405151 -0.365288 -0.858515 19 6 0 4.116223 -2.070184 -0.142928 20 6 0 3.145874 -0.506205 1.442246 21 6 0 3.993904 -1.527575 1.200738 22 1 0 -3.690503 -2.726391 -1.357943 23 1 0 -3.708232 -1.960802 2.033801 24 1 0 2.049508 3.960559 0.886397 25 1 0 -0.434858 4.072907 -0.265974 26 1 0 3.308312 -1.757359 -2.024376 27 1 0 -2.572067 1.160169 -1.041211 28 1 0 -1.419253 -0.213118 -1.116695 29 1 0 1.656486 1.417447 1.866150 30 1 0 -1.364296 1.967013 1.016933 31 1 0 2.106026 2.475592 -0.727610 32 1 0 0.049346 1.734212 -1.678525 33 1 0 3.017954 -0.091964 2.436644 34 1 0 4.586114 -1.969578 1.990717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3795871 0.1589305 0.1270957 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1983.4053655683 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73032849 A.U. after 12 cycles Convg = 0.6612D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002734690 RMS 0.000553321 Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.06D-01 RLast= 3.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00309 0.00471 0.00701 0.01296 Eigenvalues --- 0.01554 0.02038 0.02401 0.02458 0.02599 Eigenvalues --- 0.02659 0.02669 0.02740 0.02809 0.02853 Eigenvalues --- 0.03206 0.03448 0.04168 0.04341 0.04594 Eigenvalues --- 0.05096 0.05192 0.05286 0.05400 0.05512 Eigenvalues --- 0.05597 0.05822 0.06047 0.06180 0.06689 Eigenvalues --- 0.06883 0.07778 0.08797 0.10367 0.11562 Eigenvalues --- 0.13236 0.13781 0.14137 0.14392 0.14717 Eigenvalues --- 0.15608 0.15988 0.16003 0.16005 0.16026 Eigenvalues --- 0.16101 0.16929 0.17020 0.18384 0.19597 Eigenvalues --- 0.20213 0.21342 0.21991 0.22055 0.22404 Eigenvalues --- 0.23012 0.23109 0.24454 0.25006 0.25305 Eigenvalues --- 0.25515 0.27427 0.27896 0.27994 0.32584 Eigenvalues --- 0.33630 0.33958 0.34233 0.34268 0.34768 Eigenvalues --- 0.34911 0.37691 0.39103 0.41140 0.41581 Eigenvalues --- 0.43903 0.46284 0.48436 0.48775 0.50835 Eigenvalues --- 0.51329 0.51448 0.51665 0.52189 0.56646 Eigenvalues --- 0.60729 0.61066 0.61612 0.67389 0.76845 Eigenvalues --- 0.77337 0.93213 0.93956 0.95859 0.99856 Eigenvalues --- 1.020741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.926 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.69670 0.30330 Cosine: 0.926 > 0.500 Length: 1.081 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.06634092 RMS(Int)= 0.00090302 Iteration 2 RMS(Cart)= 0.00200773 RMS(Int)= 0.00008273 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00008273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03318 0.00091 -0.00017 -0.00200 -0.00218 3.03100 R2 3.04039 -0.00019 0.00122 -0.00719 -0.00597 3.03442 R3 3.07995 -0.00148 0.00154 -0.01012 -0.00859 3.07136 R4 2.78421 0.00065 -0.00046 0.00170 0.00124 2.78545 R5 2.73298 -0.00015 0.00026 -0.00375 -0.00349 2.72949 R6 1.83509 0.00075 -0.00136 0.00345 0.00209 1.83718 R7 1.83550 0.00051 -0.00187 0.00467 0.00280 1.83830 R8 2.70729 -0.00005 -0.00052 0.00002 -0.00050 2.70679 R9 1.82834 0.00013 0.00012 0.00003 0.00015 1.82849 R10 2.65117 0.00162 0.00242 -0.00370 -0.00128 2.64989 R11 1.84316 -0.00053 -0.00017 -0.00089 -0.00106 1.84210 R12 2.66610 0.00082 -0.00112 0.00460 0.00332 2.66942 R13 2.71557 0.00028 0.00064 -0.00314 -0.00247 2.71310 R14 2.30839 -0.00124 0.00096 -0.00373 -0.00277 2.30562 R15 2.30279 -0.00013 0.00074 -0.00179 -0.00105 2.30174 R16 2.78055 0.00036 0.00069 -0.00410 -0.00341 2.77714 R17 2.65148 0.00051 -0.00129 0.00360 0.00230 2.65378 R18 2.61500 0.00021 -0.00207 0.00592 0.00385 2.61885 R19 2.60586 0.00051 -0.00258 0.00786 0.00527 2.61113 R20 2.67144 -0.00006 -0.00078 0.00020 -0.00058 2.67086 R21 1.91692 0.00000 -0.00176 0.00424 0.00248 1.91940 R22 2.85488 -0.00011 0.00079 -0.00226 -0.00147 2.85341 R23 2.06981 -0.00003 -0.00016 0.00044 0.00028 2.07009 R24 2.06895 0.00001 -0.00011 0.00055 0.00044 2.06939 R25 2.93158 0.00081 0.00025 0.00180 0.00191 2.93348 R26 2.07225 -0.00008 0.00008 -0.00016 -0.00008 2.07217 R27 2.92017 -0.00010 0.00007 -0.00055 -0.00031 2.91986 R28 2.07719 0.00001 -0.00043 0.00157 0.00114 2.07833 R29 2.92257 -0.00025 0.00034 0.00039 0.00081 2.92338 R30 2.06111 0.00063 0.00112 -0.00186 -0.00074 2.06037 R31 2.06192 -0.00104 -0.00069 0.00073 0.00004 2.06197 R32 2.74812 0.00045 -0.00284 0.00794 0.00511 2.75323 R33 2.54985 -0.00016 0.00080 -0.00258 -0.00177 2.54808 R34 2.04997 -0.00007 -0.00173 0.00384 0.00212 2.05209 R35 2.04418 -0.00005 -0.00197 0.00458 0.00262 2.04680 A1 1.74876 0.00001 0.00151 -0.00227 -0.00077 1.74799 A2 1.76615 0.00001 0.00084 -0.00219 -0.00135 1.76481 A3 2.08418 -0.00006 -0.00110 0.00143 0.00032 2.08451 A4 1.84849 0.00025 -0.00023 0.00201 0.00178 1.85027 A5 1.99050 -0.00008 -0.00074 0.00024 -0.00051 1.98999 A6 1.99182 -0.00008 0.00004 0.00048 0.00052 1.99234 A7 2.07850 0.00047 -0.00164 0.00959 0.00795 2.08646 A8 1.95335 0.00041 0.00131 0.00083 0.00214 1.95550 A9 1.90570 0.00061 0.00104 0.00314 0.00418 1.90988 A10 1.90669 -0.00015 -0.00061 -0.00106 -0.00166 1.90503 A11 1.84393 0.00018 0.00127 0.00135 0.00262 1.84655 A12 1.93239 0.00023 0.00146 -0.00906 -0.00825 1.92413 A13 2.08157 0.00273 0.00082 0.00481 0.00562 2.08719 A14 2.08218 -0.00197 0.00001 -0.00410 -0.00409 2.07810 A15 2.10538 -0.00075 -0.00089 0.00072 -0.00020 2.10518 A16 2.24915 0.00005 -0.00173 0.00436 0.00261 2.25176 A17 2.00711 -0.00003 0.00165 -0.00472 -0.00306 2.00405 A18 2.02681 -0.00002 0.00009 0.00032 0.00042 2.02723 A19 1.89896 0.00019 -0.00039 0.00217 0.00178 1.90074 A20 1.90840 -0.00000 -0.00061 0.00210 0.00148 1.90988 A21 1.91051 -0.00003 -0.00004 0.00076 0.00073 1.91123 A22 1.90827 -0.00022 0.00064 -0.00378 -0.00314 1.90512 A23 1.91679 0.00000 -0.00008 0.00060 0.00052 1.91731 A24 1.92073 0.00007 0.00047 -0.00180 -0.00134 1.91940 A25 1.90599 0.00063 0.00361 -0.00334 0.00043 1.90642 A26 1.88253 -0.00091 0.00119 -0.00129 -0.00057 1.88195 A27 1.92692 -0.00005 -0.00409 0.00534 0.00137 1.92829 A28 2.03684 0.00162 0.00023 0.00781 0.00830 2.04513 A29 1.83739 -0.00159 -0.00265 -0.00323 -0.00596 1.83143 A30 1.87290 0.00025 0.00115 -0.00502 -0.00383 1.86907 A31 1.91398 -0.00041 -0.00082 0.00104 0.00024 1.91422 A32 1.84431 0.00035 0.00227 -0.00220 -0.00004 1.84427 A33 1.91391 0.00001 -0.00156 0.00369 0.00217 1.91608 A34 1.95987 0.00036 0.00012 0.00167 0.00186 1.96173 A35 1.91246 0.00015 0.00066 -0.00214 -0.00151 1.91096 A36 1.91807 -0.00047 -0.00069 -0.00189 -0.00259 1.91548 A37 1.90450 -0.00020 -0.00084 0.00262 0.00186 1.90636 A38 1.85598 -0.00037 0.00274 -0.00539 -0.00260 1.85338 A39 1.94890 -0.00030 -0.00133 -0.00373 -0.00511 1.94378 A40 1.81275 0.00080 0.00169 0.00301 0.00439 1.81714 A41 1.97456 -0.00026 -0.00190 0.00290 0.00111 1.97567 A42 1.95873 0.00039 0.00007 0.00063 0.00081 1.95954 A43 1.99253 -0.00030 -0.00144 -0.00288 -0.00424 1.98829 A44 1.98259 0.00049 0.00169 -0.00170 -0.00002 1.98258 A45 1.87776 0.00045 -0.00162 0.01276 0.01113 1.88889 A46 1.78541 -0.00024 0.00334 -0.00422 -0.00098 1.78443 A47 1.91726 0.00003 -0.00056 -0.00199 -0.00255 1.91471 A48 1.90642 -0.00049 -0.00134 -0.00310 -0.00442 1.90200 A49 2.14487 0.00125 -0.00082 0.00612 0.00533 2.15020 A50 2.14517 -0.00151 -0.00107 -0.00192 -0.00296 2.14221 A51 1.99312 0.00027 0.00176 -0.00416 -0.00240 1.99072 A52 2.10176 0.00028 -0.00063 0.00267 0.00205 2.10381 A53 2.21755 -0.00011 -0.00078 0.00076 -0.00002 2.21753 A54 1.96387 -0.00017 0.00142 -0.00345 -0.00204 1.96183 A55 2.15850 0.00065 0.00024 0.00040 0.00063 2.15913 A56 1.99852 -0.00030 0.00230 -0.00681 -0.00451 1.99401 A57 2.12613 -0.00035 -0.00255 0.00642 0.00387 2.13000 A58 2.09517 -0.00006 -0.00082 0.00169 0.00088 2.09605 A59 2.06718 -0.00006 0.00121 -0.00340 -0.00219 2.06500 A60 2.12076 0.00012 -0.00039 0.00173 0.00134 2.12210 D1 3.13820 -0.00010 -0.00028 -0.00772 -0.00800 3.13021 D2 1.24217 -0.00037 -0.00066 -0.00866 -0.00932 1.23285 D3 -0.95949 -0.00024 -0.00070 -0.00839 -0.00908 -0.96857 D4 -0.78653 -0.00002 -0.00434 0.00132 -0.00302 -0.78955 D5 1.04353 0.00006 -0.00298 -0.00129 -0.00427 1.03926 D6 -3.03463 0.00010 -0.00361 0.00103 -0.00258 -3.03721 D7 -2.63152 0.00005 -0.00664 -0.00295 -0.00959 -2.64111 D8 1.83433 -0.00003 -0.00849 -0.00030 -0.00879 1.82554 D9 -0.36990 -0.00006 -0.00738 -0.00248 -0.00986 -0.37976 D10 3.08694 -0.00008 0.00100 0.00037 0.00137 3.08831 D11 1.00381 0.00008 0.00083 0.00243 0.00325 1.00706 D12 -1.10152 0.00002 0.00065 0.00287 0.00353 -1.09799 D13 1.77336 -0.00029 -0.01881 0.03639 0.01771 1.79108 D14 -2.56443 0.00036 -0.01591 0.03840 0.02233 -2.54209 D15 -0.42247 0.00041 -0.01482 0.03337 0.01856 -0.40391 D16 1.46716 -0.00027 0.03825 -0.01602 0.02221 1.48937 D17 -0.57115 -0.00009 0.03368 -0.00720 0.02652 -0.54463 D18 -2.68350 -0.00010 0.03544 -0.01114 0.02427 -2.65923 D19 -2.37877 -0.00182 -0.00471 -0.07009 -0.07469 -2.45346 D20 -0.14916 0.00002 -0.00108 -0.06343 -0.06435 -0.21351 D21 1.89220 -0.00024 -0.00127 -0.06727 -0.06853 1.82367 D22 2.56003 0.00028 -0.00891 0.05711 0.04816 2.60819 D23 0.44400 -0.00014 -0.00994 0.05585 0.04584 0.48983 D24 -1.62242 0.00021 -0.00958 0.05742 0.04781 -1.57461 D25 1.22085 0.00039 0.00609 -0.00618 -0.00026 1.22059 D26 -0.91892 -0.00010 0.00131 -0.00745 -0.00599 -0.92491 D27 -2.99334 -0.00023 0.00164 -0.00335 -0.00168 -2.99502 D28 -1.74261 0.00034 0.00658 -0.01521 -0.00881 -1.75142 D29 2.40081 -0.00014 0.00180 -0.01648 -0.01454 2.38627 D30 0.32639 -0.00027 0.00212 -0.01238 -0.01023 0.31615 D31 0.12423 0.00098 0.01102 -0.01438 -0.00333 0.12090 D32 -3.00978 -0.00046 -0.00114 -0.02020 -0.02136 -3.03114 D33 3.08526 0.00090 0.01062 -0.00571 0.00496 3.09022 D34 -0.04875 -0.00054 -0.00154 -0.01154 -0.01306 -0.06181 D35 3.01699 0.00055 -0.00143 0.01799 0.01656 3.03355 D36 -0.13330 0.00047 -0.00171 0.01792 0.01621 -0.11709 D37 0.05602 0.00014 -0.00112 0.00841 0.00731 0.06334 D38 -3.09427 0.00007 -0.00140 0.00834 0.00696 -3.08731 D39 -3.11171 -0.00080 -0.00833 0.00069 -0.00760 -3.11931 D40 0.02230 0.00065 0.00382 0.00656 0.01037 0.03267 D41 0.01276 -0.00089 -0.00795 -0.00179 -0.00970 0.00305 D42 -3.13642 0.00057 0.00421 0.00408 0.00827 -3.12815 D43 3.13814 -0.00019 -0.00105 -0.00184 -0.00290 3.13524 D44 0.00106 -0.00027 -0.00310 0.00215 -0.00095 0.00011 D45 0.01383 -0.00010 -0.00145 0.00070 -0.00074 0.01309 D46 -3.12325 -0.00018 -0.00350 0.00469 0.00121 -3.12204 D47 1.19599 -0.00013 -0.00173 0.00827 0.00658 1.20257 D48 -3.04234 0.00026 0.00063 0.00722 0.00782 -3.03452 D49 -0.90563 0.00002 0.00029 0.00442 0.00470 -0.90093 D50 -3.00399 -0.00015 -0.00233 0.00987 0.00758 -2.99641 D51 -0.95913 0.00024 0.00002 0.00883 0.00882 -0.95031 D52 1.17758 -0.00000 -0.00031 0.00602 0.00570 1.18328 D53 -0.89485 -0.00021 -0.00140 0.00565 0.00429 -0.89056 D54 1.15001 0.00019 0.00096 0.00461 0.00553 1.15554 D55 -2.99646 -0.00006 0.00062 0.00180 0.00241 -2.99405 D56 1.77026 0.00005 0.01509 0.04172 0.05678 1.82704 D57 -0.20361 0.00017 0.01151 0.04531 0.05684 -0.14677 D58 -2.33198 -0.00068 0.01138 0.04095 0.05233 -2.27966 D59 -2.36102 0.00130 0.02106 0.04182 0.06287 -2.29815 D60 1.94829 0.00142 0.01748 0.04541 0.06293 2.01123 D61 -0.18008 0.00057 0.01735 0.04104 0.05842 -0.12166 D62 -0.30587 0.00047 0.01867 0.03883 0.05754 -0.24833 D63 -2.27974 0.00059 0.01508 0.04242 0.05760 -2.22214 D64 1.87507 -0.00027 0.01495 0.03805 0.05308 1.92816 D65 -2.69306 0.00010 0.01298 -0.01772 -0.00475 -2.69781 D66 -0.54374 0.00037 0.01652 -0.02426 -0.00776 -0.55150 D67 1.47940 -0.00029 0.01645 -0.03078 -0.01434 1.46506 D68 1.50411 0.00017 0.01248 -0.01851 -0.00604 1.49807 D69 -2.62976 0.00045 0.01602 -0.02506 -0.00905 -2.63881 D70 -0.60662 -0.00022 0.01595 -0.03158 -0.01564 -0.62225 D71 -0.62942 0.00007 0.01205 -0.01556 -0.00354 -0.63295 D72 1.51990 0.00034 0.01559 -0.02211 -0.00654 1.51335 D73 -2.74015 -0.00032 0.01552 -0.02863 -0.01313 -2.75328 D74 0.59060 -0.00050 -0.01599 -0.02218 -0.03816 0.55243 D75 -1.56540 -0.00025 -0.01744 -0.01491 -0.03233 -1.59774 D76 2.68680 0.00004 -0.01790 -0.00925 -0.02713 2.65967 D77 2.59917 -0.00053 -0.01504 -0.02014 -0.03523 2.56394 D78 0.44317 -0.00027 -0.01649 -0.01286 -0.02940 0.41377 D79 -1.58781 0.00002 -0.01695 -0.00721 -0.02419 -1.61200 D80 -1.54515 -0.00012 -0.01623 -0.01434 -0.03059 -1.57574 D81 2.58203 0.00014 -0.01767 -0.00706 -0.02476 2.55727 D82 0.55105 0.00043 -0.01814 -0.00140 -0.01955 0.53149 D83 -3.13526 -0.00031 -0.00211 -0.00191 -0.00402 -3.13927 D84 -0.00621 -0.00007 -0.00081 -0.00001 -0.00082 -0.00704 D85 0.00146 -0.00021 0.00011 -0.00621 -0.00611 -0.00465 D86 3.13050 0.00002 0.00140 -0.00431 -0.00292 3.12758 D87 -0.02998 0.00025 0.00181 0.00134 0.00314 -0.02684 D88 3.12456 0.00001 0.00047 -0.00058 -0.00013 3.12443 D89 3.12093 0.00033 0.00207 0.00148 0.00356 3.12449 D90 -0.00772 0.00009 0.00073 -0.00044 0.00029 -0.00743 Item Value Threshold Converged? Maximum Force 0.002735 0.002500 NO RMS Force 0.000553 0.001667 YES Maximum Displacement 0.250832 0.010000 NO RMS Displacement 0.065710 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603938 0.000000 3 O 1.605745 2.461505 0.000000 4 O 1.625294 2.493868 2.580666 0.000000 5 O 6.964839 5.408675 7.698047 7.468535 0.000000 6 O 5.702550 4.446238 6.810035 6.324955 2.611943 7 O 4.410918 2.902262 5.058729 4.570890 3.254827 8 O 1.473995 2.658734 2.584150 2.602827 7.569267 9 O 6.156280 5.067939 7.242989 5.650586 4.340161 10 O 9.149787 8.218087 9.692166 8.231986 7.548224 11 N 6.489658 5.123966 7.138907 6.224038 3.626848 12 N 7.450783 6.418733 8.233696 6.685968 5.674740 13 C 2.635078 1.444385 3.847756 3.115755 4.529246 14 C 5.805709 4.285736 6.458506 5.901176 2.434306 15 C 3.923219 2.404047 4.818390 4.428044 3.074909 16 C 6.274076 4.773773 7.159167 6.513782 1.432373 17 C 5.163759 3.791798 6.248929 5.523725 2.383395 18 C 6.545589 5.373253 7.412016 6.013911 4.413923 19 C 8.247990 7.201293 8.811594 7.476872 6.360051 20 C 7.281598 5.948172 7.683488 6.973604 4.488769 21 C 8.104500 6.912120 8.482866 7.563979 5.750673 22 H 2.153994 3.309245 3.107767 0.972784 8.252672 23 H 2.166859 2.525566 0.972195 2.770696 7.468984 24 H 7.899197 6.339727 8.626849 8.333355 0.967596 25 H 6.263114 4.901630 7.209497 6.984016 2.011271 26 H 7.740219 6.849513 8.634263 6.832675 6.360917 27 H 2.869156 2.082987 4.221065 3.579468 4.821218 28 H 2.909579 2.083673 4.231186 2.782040 4.975206 29 H 6.366138 4.800535 6.801310 6.603333 2.384227 30 H 4.116559 2.584822 4.771943 4.953632 3.013222 31 H 7.057013 5.631645 8.038273 7.124537 2.092517 32 H 5.193539 4.021242 6.452153 5.288159 3.281438 33 H 7.413970 6.009358 7.648815 7.305505 4.315260 34 H 8.856206 7.685454 9.080820 8.324857 6.516700 6 7 8 9 10 6 O 0.000000 7 O 3.607187 0.000000 8 O 5.864003 5.445838 0.000000 9 O 4.344811 3.099967 6.946288 0.000000 10 O 8.608011 6.052698 10.335698 4.570430 0.000000 11 N 4.829583 2.350022 7.563557 2.310189 4.065284 12 N 6.402193 4.197348 8.502832 2.285026 2.287066 13 C 3.250084 2.408556 3.262532 3.994615 7.742038 14 C 3.652843 1.412595 6.774068 2.813129 5.528884 15 C 2.472002 1.435710 4.634921 3.581215 7.273853 16 C 2.469000 2.397471 6.955578 2.917068 6.462379 17 C 1.402260 2.376323 5.634845 3.089385 7.270684 18 C 5.033225 3.010022 7.526156 1.220083 3.595552 19 C 7.469336 4.888023 9.428101 3.620138 1.218027 20 C 6.061776 3.260205 8.487848 3.551752 3.576840 21 C 7.236443 4.408650 9.356560 4.071524 2.396866 22 H 6.902014 5.454172 2.621301 6.239598 8.846993 23 H 6.903309 4.671303 3.412594 6.972652 9.053156 24 H 3.345844 4.010371 8.517478 4.669378 7.544659 25 H 0.974796 3.798166 6.493510 4.842150 8.841664 26 H 6.796906 4.888352 8.706420 2.470231 2.483778 27 H 2.969642 3.347025 2.965234 4.617469 8.663929 28 H 3.765179 2.594505 3.602711 3.346943 7.062709 29 H 4.200632 2.069276 7.378751 3.849097 5.915064 30 H 2.598417 2.083198 4.747514 4.607597 8.101785 31 H 3.006658 3.224289 7.702588 2.599609 6.110385 32 H 2.028300 2.821344 5.605063 2.475070 6.957620 33 H 6.163226 3.357977 8.638523 4.387292 4.511472 34 H 8.175880 5.249727 10.165925 5.154501 2.704734 11 12 13 14 15 11 N 0.000000 12 N 2.337421 0.000000 13 C 4.467709 5.708897 0.000000 14 C 1.469597 3.699181 3.597539 0.000000 15 C 3.515095 5.232255 1.509960 2.336716 0.000000 16 C 2.579422 4.426427 3.732055 1.552333 2.407091 17 C 3.520889 5.074672 2.538783 2.444205 1.545124 18 C 1.404321 1.381752 4.533694 2.483912 3.926104 19 C 2.850268 1.413359 6.691728 4.313584 6.120692 20 C 1.385836 2.675432 5.547582 2.461528 4.593388 21 C 2.410973 2.385364 6.545639 3.726222 5.759785 22 H 7.040112 7.318238 3.804541 6.754988 5.211730 23 H 6.624152 7.735608 3.935967 6.035784 4.699258 24 H 3.868817 5.798517 5.434898 2.946421 3.989256 25 H 4.923531 6.722771 3.868600 3.638689 2.814678 26 H 3.244360 1.015702 6.067895 4.500891 5.774639 27 H 5.340167 6.546632 1.095445 4.380458 2.136702 28 H 4.217404 5.029767 1.095072 3.690074 2.145298 29 H 2.047601 4.383405 4.334090 1.096546 2.969907 30 H 4.207940 6.150293 2.144219 2.848347 1.099806 31 H 2.674162 4.070546 4.478587 2.220780 3.327710 32 H 3.631365 4.684887 2.620251 2.942648 2.171388 33 H 2.082277 3.758361 5.755309 2.566141 4.665368 34 H 3.393463 3.377171 7.447162 4.586402 6.640283 16 17 18 19 20 16 C 0.000000 17 C 1.546985 0.000000 18 C 3.101071 3.698251 0.000000 19 C 5.286009 6.129578 2.523034 0.000000 20 C 3.734063 4.797410 2.423851 2.431251 0.000000 21 C 4.911355 5.929730 2.851669 1.456946 1.348386 22 H 7.268326 6.186896 6.701661 8.161526 7.830451 23 H 6.917920 6.195306 6.987680 8.187149 7.027314 24 H 1.974142 3.168949 4.650092 6.398092 4.596462 25 H 2.417541 1.913348 5.354787 7.669555 6.034092 26 H 5.041522 5.514655 2.029605 2.072360 3.690983 27 H 4.166237 2.726754 5.330930 7.618757 6.498064 28 H 3.911477 2.831696 3.975418 6.095250 5.335912 29 H 2.147699 3.213535 3.339857 4.708360 2.456217 30 H 2.866382 2.178392 4.849318 6.920748 5.121457 31 H 1.090302 2.204654 2.857769 5.006896 3.845355 32 H 2.163695 1.091146 3.380733 5.899975 5.000564 33 H 3.883692 5.009261 3.364223 3.435969 1.085919 34 H 5.819923 6.894636 3.934708 2.189261 2.126327 21 22 23 24 25 21 C 0.000000 22 H 8.363112 0.000000 23 H 7.781886 3.472151 0.000000 24 H 5.776740 9.116546 8.361060 0.000000 25 H 7.275892 7.627391 7.238884 2.716070 0.000000 26 H 3.307552 7.352477 8.201946 6.487399 7.221231 27 H 7.522758 4.065302 4.529230 5.731809 3.693400 28 H 6.165942 3.404045 4.262615 5.796563 4.485533 29 H 3.803733 7.506150 6.302755 2.773820 3.942205 30 H 6.375319 5.752268 4.676074 3.974335 2.643881 31 H 4.837320 7.820485 7.799216 2.183944 3.042193 32 H 5.963775 5.845992 6.441861 3.922491 2.777070 33 H 2.133299 8.216601 6.952683 4.417578 5.986794 34 H 1.083119 9.139796 8.310202 6.488042 8.146666 26 27 28 29 30 26 H 0.000000 27 H 6.827274 0.000000 28 H 5.258056 1.794075 0.000000 29 H 5.283138 5.103701 4.592062 0.000000 30 H 6.767624 2.517169 3.050489 3.113711 0.000000 31 H 4.577860 4.862983 4.448921 2.854187 3.910964 32 H 4.940458 2.759999 2.508676 3.903465 3.051995 33 H 4.773321 6.697250 5.739669 2.090991 4.965415 34 H 4.221694 8.452055 7.114850 4.465583 7.162697 31 32 33 34 31 H 0.000000 32 H 2.376393 0.000000 33 H 4.191760 5.426147 0.000000 34 H 5.784337 6.997244 2.491829 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.970703 -1.119074 0.050823 2 8 0 -2.721417 -0.230737 0.522799 3 8 0 -4.436058 -1.725873 1.462791 4 8 0 -3.217520 -2.328827 -0.730710 5 8 0 1.186394 3.495185 0.839467 6 8 0 -0.760672 3.496958 -0.901561 7 8 0 0.091277 0.430426 0.796190 8 8 0 -5.058189 -0.488581 -0.718926 9 8 0 1.782761 0.085343 -1.778610 10 8 0 4.990795 -2.892621 -0.463667 11 7 0 2.391558 0.096679 0.449890 12 7 0 3.391276 -1.373551 -1.067517 13 6 0 -1.963291 0.510290 -0.458207 14 6 0 1.352240 1.066594 0.822446 15 6 0 -0.899863 1.314368 0.250706 16 6 0 1.250216 2.359340 -0.030864 17 6 0 -0.136990 2.256077 -0.707738 18 6 0 2.465379 -0.366354 -0.873843 19 6 0 4.227501 -2.007534 -0.120747 20 6 0 3.148341 -0.495964 1.448186 21 6 0 4.039994 -1.482596 1.225349 22 1 0 -3.800966 -2.677057 -1.426867 23 1 0 -3.683771 -2.050277 1.986232 24 1 0 2.051227 3.928662 0.859554 25 1 0 -0.459753 4.062851 -0.167095 26 1 0 3.463000 -1.708759 -2.023625 27 1 0 -2.631137 1.192335 -0.995605 28 1 0 -1.495541 -0.186648 -1.161534 29 1 0 1.605744 1.373980 1.844044 30 1 0 -1.360956 1.900705 1.058900 31 1 0 2.057692 2.459753 -0.756575 32 1 0 -0.022101 1.776172 -1.680924 33 1 0 2.971987 -0.092181 2.440697 34 1 0 4.625147 -1.910846 2.029926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3865852 0.1543189 0.1246561 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1977.1904641666 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73051939 A.U. after 12 cycles Convg = 0.7819D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003728759 RMS 0.000672478 Step number 13 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.06D-01 RLast= 2.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00308 0.00387 0.00688 0.01288 Eigenvalues --- 0.01557 0.02049 0.02423 0.02459 0.02600 Eigenvalues --- 0.02659 0.02671 0.02745 0.02809 0.02852 Eigenvalues --- 0.03205 0.03566 0.04122 0.04318 0.04597 Eigenvalues --- 0.05062 0.05192 0.05278 0.05394 0.05512 Eigenvalues --- 0.05734 0.05854 0.05976 0.06172 0.06771 Eigenvalues --- 0.06969 0.07768 0.08752 0.10616 0.11566 Eigenvalues --- 0.13623 0.13785 0.14143 0.14379 0.14723 Eigenvalues --- 0.15667 0.15991 0.16002 0.16005 0.16027 Eigenvalues --- 0.16247 0.16957 0.17217 0.18548 0.19652 Eigenvalues --- 0.20221 0.21316 0.22005 0.22119 0.22407 Eigenvalues --- 0.23017 0.23885 0.24488 0.25018 0.25384 Eigenvalues --- 0.25587 0.27587 0.27919 0.28468 0.33627 Eigenvalues --- 0.33924 0.34109 0.34236 0.34268 0.34886 Eigenvalues --- 0.37156 0.37667 0.39236 0.41499 0.41676 Eigenvalues --- 0.44877 0.47700 0.48451 0.50048 0.51155 Eigenvalues --- 0.51360 0.51515 0.51723 0.54987 0.59573 Eigenvalues --- 0.60837 0.61415 0.63372 0.69390 0.77196 Eigenvalues --- 0.78335 0.92892 0.94038 0.95961 0.99948 Eigenvalues --- 1.019961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.874 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.76618 0.23382 Cosine: 0.874 > 0.500 Length: 1.143 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01061977 RMS(Int)= 0.00003945 Iteration 2 RMS(Cart)= 0.00005524 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002193 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03100 0.00173 0.00051 0.00099 0.00150 3.03250 R2 3.03442 0.00194 0.00140 0.00008 0.00147 3.03589 R3 3.07136 0.00116 0.00201 -0.00112 0.00089 3.07225 R4 2.78545 -0.00012 -0.00029 0.00039 0.00010 2.78555 R5 2.72949 0.00016 0.00082 -0.00044 0.00038 2.72987 R6 1.83718 -0.00038 -0.00049 0.00059 0.00010 1.83728 R7 1.83830 -0.00099 -0.00065 0.00028 -0.00037 1.83792 R8 2.70679 0.00094 0.00012 0.00153 0.00164 2.70843 R9 1.82849 -0.00001 -0.00003 -0.00009 -0.00012 1.82837 R10 2.64989 0.00071 0.00030 0.00102 0.00132 2.65121 R11 1.84210 -0.00006 0.00025 -0.00054 -0.00029 1.84181 R12 2.66942 -0.00026 -0.00078 0.00125 0.00050 2.66991 R13 2.71310 -0.00047 0.00058 -0.00083 -0.00027 2.71283 R14 2.30562 0.00080 0.00065 -0.00022 0.00042 2.30605 R15 2.30174 0.00039 0.00025 -0.00007 0.00017 2.30191 R16 2.77714 -0.00222 0.00080 -0.00276 -0.00196 2.77517 R17 2.65378 -0.00178 -0.00054 -0.00028 -0.00082 2.65296 R18 2.61885 -0.00095 -0.00090 0.00000 -0.00090 2.61795 R19 2.61113 -0.00091 -0.00123 0.00068 -0.00055 2.61058 R20 2.67086 -0.00004 0.00013 0.00011 0.00024 2.67111 R21 1.91940 -0.00113 -0.00058 -0.00014 -0.00072 1.91868 R22 2.85341 0.00029 0.00034 0.00013 0.00047 2.85389 R23 2.07009 -0.00004 -0.00007 -0.00003 -0.00010 2.06999 R24 2.06939 -0.00000 -0.00010 0.00014 0.00004 2.06943 R25 2.93348 -0.00047 -0.00045 0.00094 0.00053 2.93401 R26 2.07217 0.00015 0.00002 0.00021 0.00023 2.07240 R27 2.91986 0.00050 0.00007 0.00018 0.00022 2.92008 R28 2.07833 -0.00012 -0.00027 0.00009 -0.00018 2.07815 R29 2.92338 0.00082 -0.00019 0.00148 0.00128 2.92466 R30 2.06037 0.00070 0.00017 0.00041 0.00058 2.06095 R31 2.06197 0.00031 -0.00001 0.00024 0.00023 2.06220 R32 2.75323 -0.00036 -0.00119 0.00114 -0.00005 2.75317 R33 2.54808 0.00026 0.00041 -0.00017 0.00025 2.54833 R34 2.05209 -0.00091 -0.00050 -0.00017 -0.00067 2.05142 R35 2.04680 -0.00099 -0.00061 -0.00019 -0.00081 2.04599 A1 1.74799 0.00017 0.00018 -0.00017 0.00001 1.74800 A2 1.76481 0.00008 0.00032 -0.00070 -0.00038 1.76443 A3 2.08451 -0.00016 -0.00008 0.00007 -0.00000 2.08450 A4 1.85027 0.00024 -0.00042 0.00123 0.00081 1.85108 A5 1.98999 -0.00017 0.00012 -0.00062 -0.00050 1.98949 A6 1.99234 -0.00008 -0.00012 0.00029 0.00017 1.99250 A7 2.08646 -0.00052 -0.00186 0.00065 -0.00121 2.08524 A8 1.95550 0.00039 -0.00050 0.00175 0.00125 1.95675 A9 1.90988 0.00043 -0.00098 0.00228 0.00130 1.91119 A10 1.90503 0.00032 0.00039 0.00054 0.00093 1.90596 A11 1.84655 -0.00091 -0.00061 -0.00256 -0.00317 1.84338 A12 1.92413 -0.00014 0.00193 -0.00389 -0.00181 1.92233 A13 2.08719 -0.00373 -0.00131 -0.00251 -0.00383 2.08337 A14 2.07810 0.00294 0.00096 0.00218 0.00314 2.08123 A15 2.10518 0.00080 0.00005 0.00044 0.00049 2.10567 A16 2.25176 -0.00074 -0.00061 -0.00059 -0.00120 2.25056 A17 2.00405 0.00042 0.00072 0.00020 0.00092 2.00497 A18 2.02723 0.00032 -0.00010 0.00035 0.00026 2.02749 A19 1.90074 0.00002 -0.00042 0.00022 -0.00019 1.90055 A20 1.90988 -0.00007 -0.00035 -0.00038 -0.00073 1.90916 A21 1.91123 -0.00003 -0.00017 0.00004 -0.00013 1.91110 A22 1.90512 0.00003 0.00073 -0.00062 0.00011 1.90524 A23 1.91731 -0.00001 -0.00012 0.00056 0.00044 1.91775 A24 1.91940 0.00005 0.00031 0.00017 0.00049 1.91988 A25 1.90642 0.00027 -0.00010 -0.00013 -0.00027 1.90615 A26 1.88195 0.00082 0.00013 0.00069 0.00094 1.88289 A27 1.92829 -0.00035 -0.00032 -0.00048 -0.00083 1.92746 A28 2.04513 -0.00234 -0.00194 -0.00132 -0.00332 2.04182 A29 1.83143 0.00112 0.00139 0.00064 0.00206 1.83349 A30 1.86907 0.00050 0.00089 0.00058 0.00147 1.87054 A31 1.91422 -0.00055 -0.00006 -0.00155 -0.00162 1.91260 A32 1.84427 -0.00027 0.00001 -0.00279 -0.00275 1.84152 A33 1.91608 0.00055 -0.00051 0.00314 0.00262 1.91870 A34 1.96173 0.00052 -0.00043 0.00239 0.00193 1.96365 A35 1.91096 -0.00002 0.00035 0.00143 0.00179 1.91275 A36 1.91548 -0.00023 0.00061 -0.00267 -0.00206 1.91342 A37 1.90636 -0.00021 -0.00043 0.00006 -0.00040 1.90596 A38 1.85338 0.00141 0.00061 0.00787 0.00846 1.86183 A39 1.94378 -0.00048 0.00120 -0.00305 -0.00185 1.94194 A40 1.81714 -0.00081 -0.00103 -0.00209 -0.00303 1.81412 A41 1.97567 -0.00001 -0.00026 -0.00287 -0.00317 1.97250 A42 1.95954 0.00018 -0.00019 0.00086 0.00062 1.96016 A43 1.98829 0.00005 0.00099 0.00078 0.00174 1.99004 A44 1.98258 0.00023 0.00000 0.00405 0.00403 1.98661 A45 1.88889 -0.00028 -0.00260 0.00116 -0.00143 1.88746 A46 1.78443 0.00019 0.00023 -0.00062 -0.00035 1.78408 A47 1.91471 -0.00009 0.00060 -0.00221 -0.00162 1.91309 A48 1.90200 -0.00009 0.00103 -0.00364 -0.00262 1.89938 A49 2.15020 -0.00161 -0.00125 -0.00006 -0.00130 2.14890 A50 2.14221 0.00122 0.00069 -0.00008 0.00062 2.14283 A51 1.99072 0.00038 0.00056 0.00004 0.00060 1.99132 A52 2.10381 -0.00002 -0.00048 0.00057 0.00009 2.10390 A53 2.21753 -0.00044 0.00000 -0.00080 -0.00080 2.21673 A54 1.96183 0.00046 0.00048 0.00025 0.00073 1.96255 A55 2.15913 -0.00057 -0.00015 -0.00024 -0.00039 2.15874 A56 1.99401 0.00084 0.00105 0.00041 0.00146 1.99548 A57 2.13000 -0.00028 -0.00091 -0.00016 -0.00107 2.12894 A58 2.09605 -0.00034 -0.00021 -0.00012 -0.00032 2.09573 A59 2.06500 0.00024 0.00051 -0.00034 0.00017 2.06517 A60 2.12210 0.00009 -0.00031 0.00046 0.00015 2.12225 D1 3.13021 -0.00007 0.00187 -0.00465 -0.00278 3.12742 D2 1.23285 -0.00039 0.00218 -0.00572 -0.00354 1.22931 D3 -0.96857 -0.00024 0.00212 -0.00556 -0.00343 -0.97201 D4 -0.78955 -0.00007 0.00071 -0.00048 0.00023 -0.78932 D5 1.03926 0.00014 0.00100 -0.00096 0.00003 1.03930 D6 -3.03721 0.00010 0.00060 -0.00008 0.00052 -3.03668 D7 -2.64111 0.00018 0.00224 -0.00281 -0.00056 -2.64167 D8 1.82554 -0.00010 0.00206 -0.00272 -0.00066 1.82488 D9 -0.37976 -0.00001 0.00231 -0.00305 -0.00075 -0.38051 D10 3.08831 0.00000 -0.00032 0.00039 0.00007 3.08838 D11 1.00706 -0.00001 -0.00076 0.00124 0.00048 1.00754 D12 -1.09799 -0.00001 -0.00082 0.00124 0.00041 -1.09758 D13 1.79108 0.00011 -0.00414 0.01017 0.00598 1.79706 D14 -2.54209 -0.00023 -0.00522 0.01164 0.00648 -2.53562 D15 -0.40391 0.00062 -0.00434 0.01599 0.01165 -0.39226 D16 1.48937 0.00022 -0.00519 0.00286 -0.00231 1.48706 D17 -0.54463 -0.00023 -0.00620 0.00023 -0.00600 -0.55063 D18 -2.65923 -0.00007 -0.00568 0.00140 -0.00427 -2.66350 D19 -2.45346 0.00196 0.01747 -0.01970 -0.00226 -2.45572 D20 -0.21351 -0.00024 0.01505 -0.02097 -0.00597 -0.21948 D21 1.82367 0.00065 0.01602 -0.02014 -0.00412 1.81956 D22 2.60819 0.00043 -0.01126 0.02128 0.01003 2.61822 D23 0.48983 0.00026 -0.01072 0.02092 0.01023 0.50006 D24 -1.57461 0.00041 -0.01118 0.02403 0.01286 -1.56176 D25 1.22059 0.00015 0.00006 -0.00026 -0.00016 1.22043 D26 -0.92491 0.00057 0.00140 -0.00009 0.00127 -0.92364 D27 -2.99502 0.00048 0.00039 -0.00053 -0.00015 -2.99517 D28 -1.75142 0.00002 0.00206 -0.00099 0.00111 -1.75031 D29 2.38627 0.00043 0.00340 -0.00083 0.00254 2.38880 D30 0.31615 0.00034 0.00239 -0.00127 0.00112 0.31727 D31 0.12090 0.00031 0.00078 0.00470 0.00547 0.12636 D32 -3.03114 -0.00046 0.00499 -0.00629 -0.00129 -3.03243 D33 3.09022 0.00065 -0.00116 0.00561 0.00444 3.09466 D34 -0.06181 -0.00012 0.00305 -0.00538 -0.00232 -0.06414 D35 3.03355 -0.00033 -0.00387 0.00268 -0.00119 3.03235 D36 -0.11709 -0.00021 -0.00379 0.00338 -0.00041 -0.11751 D37 0.06334 -0.00002 -0.00171 0.00223 0.00051 0.06385 D38 -3.08731 0.00011 -0.00163 0.00293 0.00130 -3.08601 D39 -3.11931 -0.00058 0.00178 -0.00497 -0.00321 -3.12251 D40 0.03267 0.00020 -0.00243 0.00596 0.00354 0.03621 D41 0.00305 -0.00057 0.00227 -0.00706 -0.00480 -0.00175 D42 -3.12815 0.00022 -0.00193 0.00387 0.00195 -3.12621 D43 3.13524 0.00003 0.00068 0.00015 0.00083 3.13607 D44 0.00011 -0.00019 0.00022 -0.00281 -0.00259 -0.00248 D45 0.01309 0.00001 0.00017 0.00226 0.00244 0.01553 D46 -3.12204 -0.00021 -0.00028 -0.00070 -0.00099 -3.12302 D47 1.20257 0.00024 -0.00154 0.00576 0.00421 1.20678 D48 -3.03452 -0.00013 -0.00183 0.00275 0.00093 -3.03359 D49 -0.90093 -0.00008 -0.00110 0.00198 0.00088 -0.90005 D50 -2.99641 0.00019 -0.00177 0.00507 0.00329 -2.99312 D51 -0.95031 -0.00019 -0.00206 0.00206 0.00000 -0.95030 D52 1.18328 -0.00014 -0.00133 0.00128 -0.00005 1.18324 D53 -0.89056 0.00027 -0.00100 0.00524 0.00422 -0.88633 D54 1.15554 -0.00010 -0.00129 0.00223 0.00094 1.15648 D55 -2.99405 -0.00005 -0.00056 0.00145 0.00089 -2.99316 D56 1.82704 0.00113 -0.01328 0.02041 0.00715 1.83419 D57 -0.14677 0.00001 -0.01329 0.01244 -0.00085 -0.14762 D58 -2.27966 0.00034 -0.01224 0.01441 0.00217 -2.27749 D59 -2.29815 0.00047 -0.01470 0.01985 0.00516 -2.29299 D60 2.01123 -0.00065 -0.01472 0.01188 -0.00284 2.00838 D61 -0.12166 -0.00032 -0.01366 0.01385 0.00018 -0.12148 D62 -0.24833 0.00084 -0.01345 0.02030 0.00684 -0.24149 D63 -2.22214 -0.00028 -0.01347 0.01233 -0.00116 -2.22330 D64 1.92816 0.00005 -0.01241 0.01430 0.00186 1.93002 D65 -2.69781 -0.00081 0.00111 -0.01756 -0.01646 -2.71426 D66 -0.55150 -0.00037 0.00181 -0.01260 -0.01079 -0.56229 D67 1.46506 -0.00042 0.00335 -0.01797 -0.01461 1.45044 D68 1.49807 -0.00026 0.00141 -0.01523 -0.01382 1.48425 D69 -2.63881 0.00018 0.00212 -0.01027 -0.00816 -2.64696 D70 -0.62225 0.00013 0.00366 -0.01564 -0.01197 -0.63423 D71 -0.63295 -0.00043 0.00083 -0.01679 -0.01595 -0.64891 D72 1.51335 0.00001 0.00153 -0.01183 -0.01029 1.50306 D73 -2.75328 -0.00004 0.00307 -0.01719 -0.01411 -2.76739 D74 0.55243 0.00046 0.00892 0.00027 0.00920 0.56163 D75 -1.59774 0.00014 0.00756 -0.00248 0.00509 -1.59265 D76 2.65967 0.00019 0.00634 0.00183 0.00817 2.66784 D77 2.56394 0.00045 0.00824 0.00268 0.01092 2.57487 D78 0.41377 0.00013 0.00687 -0.00007 0.00682 0.42059 D79 -1.61200 0.00019 0.00566 0.00423 0.00989 -1.60211 D80 -1.57574 0.00001 0.00715 -0.00170 0.00546 -1.57028 D81 2.55727 -0.00031 0.00579 -0.00445 0.00135 2.55862 D82 0.53149 -0.00026 0.00457 -0.00014 0.00443 0.53592 D83 -3.13927 -0.00017 0.00094 -0.00425 -0.00331 3.14060 D84 -0.00704 -0.00020 0.00019 -0.00370 -0.00351 -0.01054 D85 -0.00465 0.00007 0.00143 -0.00105 0.00039 -0.00427 D86 3.12758 0.00004 0.00068 -0.00050 0.00019 3.12777 D87 -0.02684 0.00005 -0.00074 0.00124 0.00051 -0.02633 D88 3.12443 0.00008 0.00003 0.00067 0.00071 3.12513 D89 3.12449 -0.00009 -0.00083 0.00049 -0.00035 3.12414 D90 -0.00743 -0.00006 -0.00007 -0.00008 -0.00014 -0.00758 Item Value Threshold Converged? Maximum Force 0.003729 0.002500 NO RMS Force 0.000672 0.001667 YES Maximum Displacement 0.043288 0.010000 NO RMS Displacement 0.010626 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604730 0.000000 3 O 1.606523 2.462717 0.000000 4 O 1.625763 2.494450 2.582449 0.000000 5 O 6.967865 5.410555 7.699650 7.472782 0.000000 6 O 5.698343 4.444547 6.810383 6.316623 2.632146 7 O 4.411750 2.903192 5.061431 4.569256 3.260165 8 O 1.474049 2.659472 2.584437 2.603412 7.572511 9 O 6.173605 5.079418 7.261199 5.674061 4.324728 10 O 9.164651 8.228335 9.711563 8.249458 7.540335 11 N 6.497516 5.129432 7.147029 6.233883 3.622815 12 N 7.465633 6.428882 8.251685 6.704694 5.665234 13 C 2.635016 1.444584 3.848738 3.113097 4.535151 14 C 5.807440 4.286120 6.459917 5.903859 2.434889 15 C 3.923745 2.404249 4.820222 4.426660 3.079327 16 C 6.277345 4.775553 7.161735 6.518206 1.433241 17 C 5.165529 3.793123 6.251609 5.523007 2.392162 18 C 6.557736 5.381314 7.425533 6.029860 4.404675 19 C 8.259570 7.209122 8.826597 7.490727 6.353193 20 C 7.286946 5.951901 7.689484 6.979720 4.487953 21 C 8.111960 6.917427 8.492388 7.572193 5.748318 22 H 2.155183 3.310370 3.109803 0.972587 8.257681 23 H 2.168442 2.527654 0.972249 2.773630 7.471102 24 H 7.902820 6.342363 8.629624 8.338607 0.967532 25 H 6.253839 4.895007 7.204644 6.973832 2.033630 26 H 7.758552 6.861787 8.656367 6.856240 6.349139 27 H 2.868171 2.082600 4.221834 3.575511 4.827358 28 H 2.908834 2.083770 4.230590 2.777720 4.984842 29 H 6.361010 4.794293 6.794814 6.600135 2.384998 30 H 4.118818 2.586171 4.775991 4.954238 3.009466 31 H 7.063731 5.636061 8.043445 7.132454 2.092228 32 H 5.198948 4.024882 6.456840 5.288314 3.288901 33 H 7.415866 6.010870 7.649928 7.307104 4.320394 34 H 8.861460 7.689235 9.088117 8.329915 6.516237 6 7 8 9 10 6 O 0.000000 7 O 3.610165 0.000000 8 O 5.857979 5.446709 0.000000 9 O 4.317277 3.094469 6.961566 0.000000 10 O 8.593548 6.050016 10.348487 4.571103 0.000000 11 N 4.826914 2.349153 7.570768 2.309183 4.064405 12 N 6.384164 4.193581 8.515481 2.285341 2.287318 13 C 3.246512 2.407275 3.263542 3.999670 7.743615 14 C 3.656956 1.412858 6.775743 2.806515 5.527033 15 C 2.474071 1.435568 4.635738 3.574217 7.270407 16 C 2.473400 2.398728 6.958892 2.901372 6.454711 17 C 1.402961 2.373833 5.637523 3.068095 7.257012 18 C 5.017052 3.005216 7.536743 1.220308 3.595080 19 C 7.457177 4.884781 9.437923 3.620090 1.218120 20 C 6.064032 3.260518 8.492816 3.550996 3.576585 21 C 7.234053 4.407785 9.363126 4.071331 2.396447 22 H 6.892345 5.452218 2.623295 6.263929 8.863969 23 H 6.905903 4.675238 3.413495 6.992649 9.075121 24 H 3.361464 4.017094 8.520562 4.652170 7.536901 25 H 0.974642 3.803461 6.480355 4.818089 8.834929 26 H 6.772721 4.883892 8.722173 2.471398 2.484153 27 H 2.963416 3.345893 2.965346 4.617999 8.662611 28 H 3.760555 2.591514 3.604047 3.360820 7.064749 29 H 4.209972 2.069014 7.373775 3.843733 5.917837 30 H 2.603668 2.084868 4.749571 4.596981 8.098256 31 H 3.009396 3.223385 7.710318 2.579911 6.095181 32 H 2.027971 2.810287 5.614895 2.444385 6.930288 33 H 6.174975 3.361302 8.640974 4.386682 4.510350 34 H 8.176568 5.249276 10.170581 5.153887 2.703958 11 12 13 14 15 11 N 0.000000 12 N 2.337267 0.000000 13 C 4.470984 5.711105 0.000000 14 C 1.468558 3.696319 3.598593 0.000000 15 C 3.513793 5.227615 1.510211 2.335342 0.000000 16 C 2.576173 4.417016 3.735842 1.552611 2.407373 17 C 3.514642 5.059113 2.540723 2.442074 1.545239 18 C 1.403887 1.381460 4.536252 2.479867 3.920987 19 C 2.849275 1.413488 6.692421 4.311628 6.116841 20 C 1.385360 2.676063 5.549225 2.462481 4.593086 21 C 2.410416 2.386027 6.546617 3.726448 5.758437 22 H 7.049945 7.336765 3.802552 6.757864 5.210600 23 H 6.633548 7.756051 3.937677 6.038146 4.701996 24 H 3.866707 5.788582 5.440553 2.950112 3.993479 25 H 4.925330 6.711020 3.861318 3.645766 2.813482 26 H 3.244070 1.015320 6.070558 4.497273 5.769076 27 H 5.341939 6.545436 1.095393 4.380927 2.136965 28 H 4.223730 5.034792 1.095094 3.693923 2.145851 29 H 2.048363 4.384247 4.330935 1.096668 2.966315 30 H 4.203239 6.144339 2.145674 2.842471 1.099712 31 H 2.666595 4.054478 4.485055 2.219043 3.328863 32 H 3.615587 4.656853 2.625093 2.933524 2.170393 33 H 2.082541 3.758703 5.757485 2.570215 4.668100 34 H 3.392606 3.377370 7.447185 4.587190 6.639397 16 17 18 19 20 16 C 0.000000 17 C 1.547665 0.000000 18 C 3.091728 3.683579 0.000000 19 C 5.279130 6.116859 2.522167 0.000000 20 C 3.733433 4.793407 2.423398 2.431115 0.000000 21 C 4.908801 5.922635 2.851180 1.456917 1.348518 22 H 7.273340 6.186538 6.717726 8.174827 7.836211 23 H 6.921338 6.198568 7.003075 8.204504 7.034477 24 H 1.975483 3.174951 4.640874 6.392105 4.598915 25 H 2.422174 1.911669 5.343408 7.664731 6.042683 26 H 5.030109 5.496289 2.029620 2.072332 3.691242 27 H 4.169268 2.729272 5.330503 7.616962 6.498963 28 H 3.919768 2.834810 3.982649 6.096781 5.338332 29 H 2.149141 3.213194 3.338369 4.710940 2.460884 30 H 2.859473 2.176906 4.841595 6.916356 5.119374 31 H 1.090608 2.205930 2.843677 4.993116 3.839232 32 H 2.162448 1.091268 3.355399 5.873979 4.985161 33 H 3.888281 5.011373 3.363994 3.435176 1.085566 34 H 5.818716 6.888941 3.933785 2.188996 2.126175 21 22 23 24 25 21 C 0.000000 22 H 8.370647 0.000000 23 H 7.793093 3.474767 0.000000 24 H 5.776963 9.122271 8.364867 0.000000 25 H 7.280923 7.615653 7.237539 2.735102 0.000000 26 H 3.307802 7.376315 8.226633 6.474070 7.203278 27 H 7.522466 4.061991 4.530700 5.736829 3.681384 28 H 6.166933 3.400518 4.262566 5.806240 4.480045 29 H 3.808561 7.503317 6.297010 2.781238 3.955568 30 H 6.373329 5.753216 4.680840 3.971109 2.642038 31 H 4.828276 7.829526 7.804597 2.182045 3.045989 32 H 5.943729 5.847589 6.445201 3.926776 2.775912 33 H 2.132499 8.217950 6.954065 4.427556 6.005250 34 H 1.082693 9.143964 8.318953 6.490989 8.155607 26 27 28 29 30 26 H 0.000000 27 H 6.825745 0.000000 28 H 5.264243 1.794355 0.000000 29 H 5.282952 5.100698 4.591916 0.000000 30 H 6.760839 2.518869 3.051710 3.104416 0.000000 31 H 4.559863 4.869465 4.460565 2.854467 3.905357 32 H 4.909944 2.769925 2.512937 3.896876 3.051976 33 H 4.773308 6.699843 5.741741 2.099201 4.966533 34 H 4.221505 8.451285 7.113852 4.471477 7.161892 31 32 33 34 31 H 0.000000 32 H 2.376243 0.000000 33 H 4.191226 5.417183 0.000000 34 H 5.776508 6.978004 2.490706 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.978890 -1.112530 0.048748 2 8 0 -2.726162 -0.228620 0.522597 3 8 0 -4.447556 -1.719279 1.460529 4 8 0 -3.228768 -2.323685 -0.734533 5 8 0 1.192168 3.487596 0.855066 6 8 0 -0.753964 3.485077 -0.917152 7 8 0 0.090793 0.419739 0.792636 8 8 0 -5.064068 -0.477274 -0.720446 9 8 0 1.792810 0.105563 -1.772549 10 8 0 4.997504 -2.884723 -0.475200 11 7 0 2.392777 0.092732 0.457295 12 7 0 3.398065 -1.362038 -1.071057 13 6 0 -1.963605 0.507367 -0.459060 14 6 0 1.350706 1.058001 0.830129 15 6 0 -0.897527 1.308316 0.249949 16 6 0 1.254128 2.353868 -0.019579 17 6 0 -0.128505 2.247006 -0.706727 18 6 0 2.470258 -0.358484 -0.869844 19 6 0 4.230453 -2.004942 -0.126730 20 6 0 3.145972 -0.508315 1.452615 21 6 0 4.038511 -1.492928 1.223681 22 1 0 -3.812136 -2.670216 -1.431328 23 1 0 -3.697473 -2.046991 1.985169 24 1 0 2.056418 3.922117 0.874547 25 1 0 -0.463132 4.054379 -0.181462 26 1 0 3.473908 -1.687635 -2.029758 27 1 0 -2.628401 1.191213 -0.997843 28 1 0 -1.498314 -0.193026 -1.160619 29 1 0 1.596338 1.360503 1.855234 30 1 0 -1.355258 1.898081 1.057430 31 1 0 2.067498 2.453495 -0.739252 32 1 0 -0.003638 1.760364 -1.675465 33 1 0 2.966725 -0.114914 2.448386 34 1 0 4.620540 -1.928750 2.025881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3880603 0.1538418 0.1245631 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1977.0777635580 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73065048 A.U. after 10 cycles Convg = 0.7922D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001707764 RMS 0.000360549 Step number 14 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 5.82D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00290 0.00310 0.00665 0.01280 Eigenvalues --- 0.01574 0.02047 0.02435 0.02458 0.02597 Eigenvalues --- 0.02661 0.02668 0.02748 0.02809 0.02847 Eigenvalues --- 0.03216 0.03613 0.03948 0.04332 0.04594 Eigenvalues --- 0.05008 0.05159 0.05255 0.05410 0.05509 Eigenvalues --- 0.05703 0.05835 0.06021 0.06168 0.06779 Eigenvalues --- 0.07316 0.07782 0.08727 0.10647 0.11570 Eigenvalues --- 0.13772 0.14089 0.14150 0.14387 0.14709 Eigenvalues --- 0.15690 0.15918 0.15997 0.16003 0.16020 Eigenvalues --- 0.16417 0.17024 0.17351 0.19017 0.19564 Eigenvalues --- 0.20719 0.21381 0.22014 0.22088 0.22406 Eigenvalues --- 0.23026 0.23440 0.24456 0.24978 0.25209 Eigenvalues --- 0.25576 0.27478 0.27925 0.31156 0.33623 Eigenvalues --- 0.33697 0.33954 0.34235 0.34275 0.34814 Eigenvalues --- 0.35613 0.37602 0.39069 0.40926 0.42383 Eigenvalues --- 0.44619 0.45443 0.48444 0.48823 0.50823 Eigenvalues --- 0.51346 0.51484 0.52134 0.52381 0.56738 Eigenvalues --- 0.60624 0.61015 0.61812 0.67263 0.77077 Eigenvalues --- 0.77825 0.92515 0.93963 0.95894 0.99614 Eigenvalues --- 1.021231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.183 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.56998 -0.44270 -0.08926 -0.15826 0.08705 DIIS coeff's: 0.03319 Cosine: 0.902 > 0.500 Length: 1.041 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03646488 RMS(Int)= 0.00030998 Iteration 2 RMS(Cart)= 0.00069070 RMS(Int)= 0.00004201 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004201 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03250 0.00121 0.00182 0.00077 0.00259 3.03509 R2 3.03589 0.00131 0.00184 -0.00055 0.00129 3.03718 R3 3.07225 0.00078 0.00135 -0.00207 -0.00072 3.07153 R4 2.78555 -0.00023 0.00011 0.00020 0.00031 2.78586 R5 2.72987 0.00015 0.00084 -0.00110 -0.00026 2.72961 R6 1.83728 -0.00045 0.00044 -0.00017 0.00027 1.83755 R7 1.83792 -0.00082 0.00005 -0.00052 -0.00047 1.83745 R8 2.70843 -0.00005 0.00089 0.00037 0.00126 2.70970 R9 1.82837 -0.00004 0.00008 -0.00052 -0.00044 1.82793 R10 2.65121 0.00049 0.00172 -0.00026 0.00145 2.65267 R11 1.84181 0.00024 -0.00040 0.00071 0.00031 1.84212 R12 2.66991 0.00001 0.00013 0.00211 0.00217 2.67208 R13 2.71283 -0.00016 -0.00028 -0.00129 -0.00158 2.71125 R14 2.30605 0.00043 0.00017 0.00001 0.00018 2.30623 R15 2.30191 0.00028 -0.00001 0.00019 0.00018 2.30209 R16 2.77517 -0.00116 -0.00191 -0.00300 -0.00491 2.77026 R17 2.65296 -0.00097 -0.00056 -0.00044 -0.00101 2.65196 R18 2.61795 -0.00071 -0.00070 -0.00026 -0.00096 2.61699 R19 2.61058 -0.00074 -0.00030 0.00029 -0.00001 2.61057 R20 2.67111 -0.00017 0.00060 -0.00067 -0.00007 2.67103 R21 1.91868 -0.00081 -0.00043 -0.00064 -0.00106 1.91762 R22 2.85389 0.00004 0.00011 -0.00028 -0.00016 2.85372 R23 2.06999 -0.00001 -0.00005 0.00005 -0.00001 2.06998 R24 2.06943 -0.00006 -0.00005 -0.00002 -0.00007 2.06936 R25 2.93401 -0.00016 0.00098 0.00082 0.00177 2.93578 R26 2.07240 0.00008 0.00010 0.00042 0.00052 2.07292 R27 2.92008 0.00012 0.00007 -0.00020 -0.00008 2.92000 R28 2.07815 0.00002 -0.00032 0.00082 0.00050 2.07866 R29 2.92466 -0.00067 -0.00045 -0.00188 -0.00227 2.92239 R30 2.06095 0.00043 0.00048 0.00025 0.00074 2.06169 R31 2.06220 0.00005 0.00046 -0.00015 0.00031 2.06250 R32 2.75317 -0.00048 0.00042 0.00022 0.00065 2.75382 R33 2.54833 0.00019 0.00018 -0.00007 0.00011 2.54844 R34 2.05142 -0.00064 -0.00040 -0.00061 -0.00100 2.05042 R35 2.04599 -0.00071 -0.00049 -0.00071 -0.00120 2.04480 A1 1.74800 0.00014 0.00019 -0.00019 0.00000 1.74800 A2 1.76443 0.00011 -0.00070 0.00026 -0.00044 1.76398 A3 2.08450 -0.00012 -0.00008 0.00003 -0.00005 2.08445 A4 1.85108 0.00011 0.00081 0.00104 0.00185 1.85293 A5 1.98949 -0.00011 -0.00017 -0.00111 -0.00129 1.98820 A6 1.99250 -0.00007 0.00003 0.00019 0.00022 1.99272 A7 2.08524 -0.00040 -0.00121 0.00044 -0.00077 2.08447 A8 1.95675 0.00017 0.00078 0.00179 0.00256 1.95931 A9 1.91119 0.00024 0.00137 0.00190 0.00327 1.91446 A10 1.90596 -0.00016 0.00011 -0.00155 -0.00144 1.90452 A11 1.84338 -0.00009 -0.00242 -0.00015 -0.00258 1.84080 A12 1.92233 -0.00018 -0.00162 -0.00593 -0.00791 1.91442 A13 2.08337 -0.00171 -0.00375 -0.00179 -0.00554 2.07782 A14 2.08123 0.00137 0.00296 0.00178 0.00477 2.08600 A15 2.10567 0.00034 0.00059 0.00044 0.00101 2.10668 A16 2.25056 -0.00044 -0.00106 -0.00074 -0.00182 2.24874 A17 2.00497 0.00026 0.00083 0.00018 0.00101 2.00598 A18 2.02749 0.00018 0.00021 0.00053 0.00075 2.02823 A19 1.90055 -0.00004 -0.00005 -0.00024 -0.00029 1.90026 A20 1.90916 0.00001 -0.00028 0.00052 0.00024 1.90940 A21 1.91110 0.00001 -0.00012 -0.00018 -0.00030 1.91081 A22 1.90524 0.00004 -0.00003 -0.00004 -0.00007 1.90517 A23 1.91775 -0.00006 -0.00008 -0.00002 -0.00010 1.91765 A24 1.91988 0.00004 0.00055 -0.00004 0.00050 1.92039 A25 1.90615 0.00036 -0.00103 0.00025 -0.00068 1.90547 A26 1.88289 0.00019 0.00028 -0.00040 -0.00032 1.88258 A27 1.92746 -0.00024 0.00084 -0.00221 -0.00130 1.92616 A28 2.04182 -0.00119 -0.00374 -0.00077 -0.00444 2.03738 A29 1.83349 0.00051 0.00117 0.00398 0.00509 1.83858 A30 1.87054 0.00038 0.00275 -0.00100 0.00179 1.87233 A31 1.91260 -0.00008 -0.00161 0.00123 -0.00034 1.91226 A32 1.84152 -0.00023 -0.00132 -0.00567 -0.00709 1.83443 A33 1.91870 0.00019 0.00242 0.00137 0.00380 1.92250 A34 1.96365 0.00023 0.00169 0.00274 0.00450 1.96816 A35 1.91275 -0.00011 0.00106 0.00017 0.00121 1.91395 A36 1.91342 0.00000 -0.00226 0.00002 -0.00226 1.91116 A37 1.90596 0.00022 0.00308 -0.00130 0.00183 1.90779 A38 1.86183 -0.00003 0.00524 -0.00135 0.00396 1.86579 A39 1.94194 -0.00009 -0.00402 0.00305 -0.00102 1.94091 A40 1.81412 -0.00018 -0.00084 -0.00224 -0.00316 1.81096 A41 1.97250 -0.00009 -0.00296 0.00047 -0.00246 1.97004 A42 1.96016 0.00017 0.00024 0.00088 0.00115 1.96130 A43 1.99004 0.00017 -0.00155 0.00539 0.00386 1.99390 A44 1.98661 -0.00036 0.00209 -0.00210 -0.00000 1.98661 A45 1.88746 0.00005 0.00411 -0.00315 0.00094 1.88840 A46 1.78408 0.00026 0.00023 -0.00077 -0.00061 1.78347 A47 1.91309 -0.00014 -0.00071 -0.00095 -0.00170 1.91139 A48 1.89938 0.00001 -0.00470 0.00172 -0.00295 1.89643 A49 2.14890 -0.00085 -0.00111 -0.00056 -0.00162 2.14728 A50 2.14283 0.00055 0.00042 0.00029 0.00076 2.14359 A51 1.99132 0.00029 0.00040 0.00032 0.00073 1.99205 A52 2.10390 -0.00006 0.00001 0.00040 0.00041 2.10431 A53 2.21673 -0.00025 -0.00056 -0.00103 -0.00160 2.21513 A54 1.96255 0.00032 0.00056 0.00063 0.00119 1.96374 A55 2.15874 -0.00029 -0.00037 -0.00036 -0.00073 2.15801 A56 1.99548 0.00050 0.00122 0.00077 0.00199 1.99747 A57 2.12894 -0.00021 -0.00085 -0.00039 -0.00124 2.12769 A58 2.09573 -0.00021 -0.00028 -0.00013 -0.00040 2.09533 A59 2.06517 0.00017 0.00009 -0.00017 -0.00009 2.06508 A60 2.12225 0.00005 0.00019 0.00028 0.00047 2.12272 D1 3.12742 -0.00012 -0.00265 -0.00735 -0.01000 3.11742 D2 1.22931 -0.00031 -0.00338 -0.00845 -0.01183 1.21749 D3 -0.97201 -0.00023 -0.00278 -0.00893 -0.01171 -0.98371 D4 -0.78932 -0.00004 -0.00046 0.00177 0.00130 -0.78802 D5 1.03930 0.00015 -0.00094 0.00225 0.00131 1.04061 D6 -3.03668 0.00007 -0.00040 0.00252 0.00212 -3.03456 D7 -2.64167 0.00014 -0.00198 0.00105 -0.00093 -2.64260 D8 1.82488 -0.00009 -0.00217 0.00089 -0.00128 1.82359 D9 -0.38051 0.00002 -0.00259 0.00140 -0.00119 -0.38169 D10 3.08838 0.00004 0.00065 0.00021 0.00086 3.08924 D11 1.00754 0.00000 0.00088 0.00009 0.00097 1.00851 D12 -1.09758 -0.00006 0.00046 -0.00007 0.00039 -1.09720 D13 1.79706 0.00026 0.00269 0.03771 0.04047 1.83753 D14 -2.53562 0.00014 0.00585 0.03385 0.03963 -2.49599 D15 -0.39226 0.00027 0.00712 0.03591 0.04303 -0.34924 D16 1.48706 0.00003 -0.00200 -0.00945 -0.01148 1.47558 D17 -0.55063 -0.00018 -0.00269 -0.01080 -0.01346 -0.56409 D18 -2.66350 0.00000 -0.00101 -0.00938 -0.01038 -2.67388 D19 -2.45572 0.00077 -0.00410 -0.03189 -0.03599 -2.49170 D20 -0.21948 -0.00035 -0.00933 -0.03296 -0.04226 -0.26174 D21 1.81956 0.00008 -0.00539 -0.03560 -0.04100 1.77855 D22 2.61822 0.00032 0.00856 0.03414 0.04266 2.66087 D23 0.50006 0.00022 0.00820 0.03353 0.04162 0.54168 D24 -1.56176 0.00025 0.01037 0.03598 0.04632 -1.51543 D25 1.22043 0.00014 -0.00103 0.00976 0.00865 1.22908 D26 -0.92364 0.00047 0.00220 0.01066 0.01292 -0.91072 D27 -2.99517 0.00031 0.00008 0.00947 0.00956 -2.98561 D28 -1.75031 0.00004 0.00015 0.00692 0.00699 -1.74332 D29 2.38880 0.00038 0.00338 0.00781 0.01126 2.40006 D30 0.31727 0.00022 0.00125 0.00663 0.00790 0.32517 D31 0.12636 0.00020 0.00685 -0.00310 0.00380 0.13016 D32 -3.03243 -0.00021 -0.00303 -0.00022 -0.00323 -3.03566 D33 3.09466 0.00039 0.00591 -0.00009 0.00585 3.10050 D34 -0.06414 -0.00002 -0.00397 0.00279 -0.00118 -0.06532 D35 3.03235 -0.00017 -0.00023 -0.00021 -0.00041 3.03194 D36 -0.11751 -0.00010 0.00014 0.00231 0.00248 -0.11502 D37 0.06385 -0.00006 0.00141 -0.00287 -0.00145 0.06240 D38 -3.08601 0.00002 0.00179 -0.00035 0.00144 -3.08457 D39 -3.12251 -0.00035 -0.00542 0.00177 -0.00361 -3.12612 D40 0.03621 0.00008 0.00451 -0.00109 0.00343 0.03964 D41 -0.00175 -0.00034 -0.00686 -0.00014 -0.00697 -0.00872 D42 -3.12621 0.00009 0.00308 -0.00300 0.00007 -3.12614 D43 3.13607 -0.00002 -0.00042 0.00075 0.00033 3.13640 D44 -0.00248 -0.00009 -0.00212 -0.00072 -0.00285 -0.00533 D45 0.01553 -0.00003 0.00102 0.00269 0.00372 0.01925 D46 -3.12302 -0.00010 -0.00068 0.00121 0.00055 -3.12248 D47 1.20678 0.00007 0.00058 0.00369 0.00429 1.21107 D48 -3.03359 -0.00012 -0.00107 -0.00090 -0.00199 -3.03559 D49 -0.90005 -0.00003 -0.00205 0.00112 -0.00094 -0.90099 D50 -2.99312 0.00009 0.00019 0.00416 0.00438 -2.98874 D51 -0.95030 -0.00011 -0.00146 -0.00043 -0.00191 -0.95221 D52 1.18324 -0.00002 -0.00244 0.00159 -0.00085 1.18238 D53 -0.88633 0.00012 0.00080 0.00406 0.00489 -0.88144 D54 1.15648 -0.00007 -0.00085 -0.00052 -0.00140 1.15509 D55 -2.99316 0.00001 -0.00183 0.00150 -0.00034 -2.99350 D56 1.83419 0.00016 0.01347 0.01521 0.02865 1.86284 D57 -0.14762 0.00020 0.00650 0.01840 0.02491 -0.12271 D58 -2.27749 0.00015 0.00842 0.01853 0.02694 -2.25055 D59 -2.29299 -0.00006 0.00964 0.01467 0.02428 -2.26871 D60 2.00838 -0.00003 0.00268 0.01785 0.02054 2.02892 D61 -0.12148 -0.00007 0.00459 0.01798 0.02257 -0.09891 D62 -0.24149 0.00014 0.01080 0.01856 0.02937 -0.21212 D63 -2.22330 0.00017 0.00384 0.02174 0.02564 -2.19767 D64 1.93002 0.00013 0.00575 0.02187 0.02767 1.95768 D65 -2.71426 -0.00007 -0.00592 -0.02112 -0.02704 -2.74130 D66 -0.56229 -0.00024 -0.00408 -0.02124 -0.02532 -0.58761 D67 1.45044 -0.00016 -0.00961 -0.02005 -0.02966 1.42078 D68 1.48425 0.00004 -0.00407 -0.02054 -0.02461 1.45965 D69 -2.64696 -0.00012 -0.00222 -0.02066 -0.02289 -2.66985 D70 -0.63423 -0.00004 -0.00776 -0.01947 -0.02723 -0.66146 D71 -0.64891 0.00002 -0.00496 -0.02264 -0.02761 -0.67652 D72 1.50306 -0.00015 -0.00312 -0.02276 -0.02589 1.47717 D73 -2.76739 -0.00006 -0.00865 -0.02157 -0.03024 -2.79763 D74 0.56163 0.00005 -0.00745 0.00967 0.00224 0.56387 D75 -1.59265 -0.00014 -0.00685 0.00475 -0.00208 -1.59473 D76 2.66784 -0.00011 -0.00418 0.00550 0.00133 2.66917 D77 2.57487 0.00020 -0.00210 0.00664 0.00452 2.57939 D78 0.42059 0.00001 -0.00150 0.00172 0.00020 0.42079 D79 -1.60211 0.00004 0.00116 0.00246 0.00361 -1.59850 D80 -1.57028 0.00008 -0.00610 0.00625 0.00013 -1.57015 D81 2.55862 -0.00011 -0.00551 0.00133 -0.00419 2.55444 D82 0.53592 -0.00008 -0.00284 0.00208 -0.00078 0.53514 D83 3.14060 -0.00005 -0.00275 -0.00072 -0.00347 3.13713 D84 -0.01054 -0.00007 -0.00218 -0.00257 -0.00474 -0.01529 D85 -0.00427 0.00002 -0.00091 0.00087 -0.00005 -0.00431 D86 3.12777 0.00001 -0.00034 -0.00098 -0.00132 3.12645 D87 -0.02633 0.00006 0.00120 0.00086 0.00207 -0.02426 D88 3.12513 0.00007 0.00062 0.00277 0.00339 3.12852 D89 3.12414 -0.00003 0.00079 -0.00186 -0.00105 3.12310 D90 -0.00758 -0.00001 0.00021 0.00006 0.00027 -0.00731 Item Value Threshold Converged? Maximum Force 0.001708 0.002500 YES RMS Force 0.000361 0.001667 YES Maximum Displacement 0.170693 0.010000 NO RMS Displacement 0.036373 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606099 0.000000 3 O 1.607206 2.464293 0.000000 4 O 1.625382 2.494751 2.584480 0.000000 5 O 6.967083 5.409105 7.698574 7.477026 0.000000 6 O 5.694627 4.443623 6.815520 6.298698 2.637401 7 O 4.413493 2.904494 5.062032 4.568245 3.278706 8 O 1.474212 2.660770 2.584076 2.603403 7.567741 9 O 6.270732 5.153260 7.339412 5.780991 4.290354 10 O 9.248968 8.282235 9.770696 8.366395 7.517784 11 N 6.532480 5.151218 7.163125 6.287787 3.611539 12 N 7.555162 6.491019 8.318683 6.818944 5.639615 13 C 2.635513 1.444448 3.849759 3.105550 4.537881 14 C 5.811897 4.284389 6.454179 5.919510 2.437780 15 C 3.924429 2.403825 4.821816 4.421900 3.082940 16 C 6.282412 4.776457 7.161791 6.525822 1.433909 17 C 5.169718 3.795232 6.255770 5.518064 2.395209 18 C 6.633220 5.435925 7.480763 6.122693 4.380160 19 C 8.330437 7.254415 8.873115 7.591532 6.332984 20 C 7.306264 5.958524 7.686225 7.025574 4.483500 21 C 8.148953 6.936818 8.504295 7.639546 5.738705 22 H 2.156922 3.312155 3.112889 0.972339 8.262019 23 H 2.170877 2.530641 0.972391 2.778778 7.473692 24 H 7.904849 6.344851 8.635239 8.347644 0.967296 25 H 6.236685 4.881680 7.196164 6.950808 2.040739 26 H 7.869839 6.939311 8.744878 6.991916 6.318540 27 H 2.868840 2.082651 4.226087 3.564942 4.822480 28 H 2.908480 2.083412 4.227409 2.767190 4.997296 29 H 6.335678 4.763726 6.758215 6.596163 2.386588 30 H 4.121435 2.587303 4.782294 4.953010 2.995767 31 H 7.073923 5.639939 8.045692 7.143368 2.092400 32 H 5.213318 4.033589 6.466501 5.286557 3.290278 33 H 7.405711 5.993450 7.616228 7.324841 4.329738 34 H 8.885109 7.697272 9.084438 8.386686 6.511434 6 7 8 9 10 6 O 0.000000 7 O 3.612436 0.000000 8 O 5.855356 5.450574 0.000000 9 O 4.308308 3.092669 7.073416 0.000000 10 O 8.590424 6.046177 10.446901 4.572109 0.000000 11 N 4.827886 2.347369 7.611870 2.307780 4.063169 12 N 6.380083 4.190904 8.618417 2.285885 2.287629 13 C 3.240989 2.406239 3.268768 4.075810 7.798604 14 C 3.656512 1.414006 6.782270 2.796358 5.523421 15 C 2.477755 1.434732 4.639032 3.599958 7.282535 16 C 2.472998 2.400135 6.966914 2.870555 6.442046 17 C 1.403731 2.366754 5.647829 3.067524 7.258113 18 C 5.013563 3.002059 7.623540 1.220402 3.594681 19 C 7.454276 4.880303 9.520320 3.619818 1.218214 20 C 6.065747 3.258051 8.516764 3.550157 3.576246 21 C 7.234490 4.404109 9.407215 4.071049 2.395898 22 H 6.872913 5.451776 2.626485 6.382301 8.998980 23 H 6.912420 4.676031 3.414526 7.058826 9.121600 24 H 3.345108 4.044353 8.513886 4.600811 7.517986 25 H 0.974806 3.809974 6.458559 4.802373 8.827422 26 H 6.766643 4.880815 8.851314 2.472948 2.485086 27 H 2.954253 3.344557 2.971287 4.696616 8.721197 28 H 3.750365 2.588451 3.612022 3.463155 7.145124 29 H 4.200536 2.069312 7.345411 3.835038 5.923443 30 H 2.614883 2.087049 4.751514 4.607785 8.090588 31 H 3.009944 3.215171 7.728044 2.520959 6.070291 32 H 2.029431 2.786780 5.644750 2.447500 6.931539 33 H 6.180425 3.360456 8.632643 4.385914 4.508831 34 H 8.177794 5.244852 10.200376 5.152958 2.702457 11 12 13 14 15 11 N 0.000000 12 N 2.337366 0.000000 13 C 4.502236 5.773895 0.000000 14 C 1.465957 3.691550 3.605216 0.000000 15 C 3.518427 5.244996 1.510125 2.329126 0.000000 16 C 2.571280 4.399747 3.742445 1.553548 2.405813 17 C 3.517190 5.060575 2.544430 2.438847 1.545197 18 C 1.403355 1.381452 4.594848 2.473129 3.937997 19 C 2.847871 1.413450 6.741152 4.307904 6.126389 20 C 1.384852 2.677454 5.568304 2.463207 4.590268 21 C 2.409548 2.387230 6.575781 3.725851 5.759560 22 H 7.110889 7.465567 3.797426 6.776750 5.207178 23 H 6.643861 7.811108 3.938532 6.031418 4.703741 24 H 3.867540 5.758952 5.442132 2.969681 3.997116 25 H 4.922988 6.701972 3.846555 3.645248 2.810290 26 H 3.243848 1.014758 6.144926 4.491237 5.791222 27 H 5.371633 6.610705 1.095388 4.384480 2.136837 28 H 4.277421 5.123741 1.095057 3.715626 2.145676 29 H 2.050196 4.386393 4.313354 1.096944 2.941008 30 H 4.184910 6.143676 2.146677 2.816211 1.099979 31 H 2.656977 4.019701 4.495621 2.218446 3.327272 32 H 3.617977 4.658912 2.637700 2.926366 2.169232 33 H 2.082981 3.759634 5.758271 2.575579 4.657513 34 H 3.391453 3.377680 7.467708 4.587671 6.636179 16 17 18 19 20 16 C 0.000000 17 C 1.546461 0.000000 18 C 3.073074 3.685276 0.000000 19 C 5.267648 6.117441 2.521030 0.000000 20 C 3.734913 4.794791 2.423192 2.431188 0.000000 21 C 4.906277 5.923866 2.850738 1.457259 1.348578 22 H 7.283589 6.183581 6.821068 8.290142 7.889637 23 H 6.920800 6.201074 7.048284 8.240227 7.025951 24 H 1.974950 3.166472 4.611869 6.378037 4.618170 25 H 2.423725 1.910678 5.334823 7.657949 6.042487 26 H 5.008504 5.497432 2.029805 2.072318 3.692066 27 H 4.173412 2.734927 5.389819 7.667729 6.516506 28 H 3.936563 2.838597 4.066610 6.171001 5.381012 29 H 2.151516 3.201415 3.336202 4.716309 2.470175 30 H 2.842423 2.175408 4.840161 6.905401 5.091409 31 H 1.090999 2.205969 2.807109 4.970804 3.840595 32 H 2.159325 1.091431 3.358289 5.874406 4.985532 33 H 3.899755 5.013821 3.363959 3.434400 1.085036 34 H 5.819679 6.889710 3.932689 2.188736 2.125974 21 22 23 24 25 21 C 0.000000 22 H 8.448567 0.000000 23 H 7.797383 3.479844 0.000000 24 H 5.786375 9.129599 8.377288 0.000000 25 H 7.278964 7.590406 7.233742 2.723982 0.000000 26 H 3.308544 7.530748 8.300304 6.432064 7.191472 27 H 7.551547 4.053439 4.534592 5.725433 3.657676 28 H 6.220842 3.393446 4.258150 5.818318 4.467645 29 H 3.817802 7.501812 6.263377 2.819632 3.945632 30 H 6.350691 5.752753 4.688319 3.959549 2.637753 31 H 4.822345 7.844950 7.803466 2.173852 3.052088 32 H 5.944068 5.850748 6.448160 3.913755 2.777597 33 H 2.131382 8.241360 6.917331 4.472936 6.010739 34 H 1.082059 9.211278 8.308132 6.511399 8.155474 26 27 28 29 30 26 H 0.000000 27 H 6.905304 0.000000 28 H 5.364646 1.794636 0.000000 29 H 5.283153 5.077075 4.595437 0.000000 30 H 6.767633 2.519538 3.052438 3.049026 0.000000 31 H 4.516639 4.881323 4.481239 2.864937 3.890901 32 H 4.912344 2.794896 2.521328 3.885751 3.053928 33 H 4.773677 6.698200 5.765269 2.114588 4.928398 34 H 4.221374 8.471621 7.158905 4.483043 7.133968 31 32 33 34 31 H 0.000000 32 H 2.373325 0.000000 33 H 4.207780 5.417719 0.000000 34 H 5.776790 6.977298 2.489445 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.010812 -1.102480 0.042303 2 8 0 -2.741496 -0.240785 0.517560 3 8 0 -4.457412 -1.746575 1.445442 4 8 0 -3.284696 -2.293706 -0.791726 5 8 0 1.188470 3.457398 0.888009 6 8 0 -0.753100 3.472883 -0.896915 7 8 0 0.087763 0.371872 0.754259 8 8 0 -5.106590 -0.437059 -0.685563 9 8 0 1.857203 0.159304 -1.773289 10 8 0 5.058176 -2.840141 -0.484379 11 7 0 2.399435 0.080891 0.468515 12 7 0 3.457857 -1.316768 -1.077308 13 6 0 -1.985390 0.507365 -0.459685 14 6 0 1.339367 1.024875 0.834824 15 6 0 -0.900544 1.281659 0.250283 16 6 0 1.249211 2.332506 0.000866 17 6 0 -0.129267 2.232056 -0.692855 18 6 0 2.514002 -0.329887 -0.868474 19 6 0 4.271484 -1.979881 -0.130665 20 6 0 3.133624 -0.540806 1.464644 21 6 0 4.040863 -1.510494 1.229517 22 1 0 -3.882009 -2.617977 -1.487074 23 1 0 -3.701329 -2.094315 1.948396 24 1 0 2.043669 3.909383 0.885584 25 1 0 -0.473742 4.030669 -0.147861 26 1 0 3.560697 -1.613029 -2.042392 27 1 0 -2.650207 1.209565 -0.974281 28 1 0 -1.537855 -0.183360 -1.182016 29 1 0 1.553214 1.313576 1.871264 30 1 0 -1.339152 1.860452 1.076464 31 1 0 2.067056 2.437082 -0.713608 32 1 0 0.002976 1.753134 -1.664640 33 1 0 2.925788 -0.180681 2.466850 34 1 0 4.605387 -1.966050 2.032408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3932682 0.1514990 0.1235640 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1975.1757083134 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73077795 A.U. after 11 cycles Convg = 0.8584D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000779408 RMS 0.000188449 Step number 15 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 1.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00233 0.00309 0.00650 0.01274 Eigenvalues --- 0.01589 0.02047 0.02446 0.02466 0.02606 Eigenvalues --- 0.02662 0.02675 0.02759 0.02812 0.02853 Eigenvalues --- 0.03224 0.03575 0.03877 0.04329 0.04598 Eigenvalues --- 0.04991 0.05138 0.05239 0.05410 0.05508 Eigenvalues --- 0.05776 0.05847 0.06123 0.06248 0.06763 Eigenvalues --- 0.07352 0.08000 0.08815 0.10648 0.11568 Eigenvalues --- 0.13773 0.14141 0.14230 0.14393 0.14690 Eigenvalues --- 0.15723 0.15991 0.16003 0.16016 0.16046 Eigenvalues --- 0.16482 0.17029 0.17800 0.19140 0.19606 Eigenvalues --- 0.20668 0.21493 0.22073 0.22103 0.22407 Eigenvalues --- 0.23036 0.23504 0.24506 0.25007 0.25433 Eigenvalues --- 0.25595 0.27651 0.28033 0.31199 0.33632 Eigenvalues --- 0.33948 0.33983 0.34236 0.34275 0.34896 Eigenvalues --- 0.36513 0.37605 0.39161 0.41043 0.42302 Eigenvalues --- 0.45092 0.46031 0.48446 0.48803 0.51092 Eigenvalues --- 0.51354 0.51552 0.52277 0.54230 0.57744 Eigenvalues --- 0.60897 0.61048 0.64764 0.67233 0.77094 Eigenvalues --- 0.80528 0.93068 0.93997 0.95983 0.99612 Eigenvalues --- 1.028561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.424 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.62811 -0.74876 0.12066 Cosine: 0.744 > 0.500 Length: 1.386 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.05381126 RMS(Int)= 0.00077699 Iteration 2 RMS(Cart)= 0.00163242 RMS(Int)= 0.00011966 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00011966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03509 0.00038 0.00144 0.00113 0.00258 3.03766 R2 3.03718 0.00066 0.00063 0.00011 0.00075 3.03792 R3 3.07153 0.00078 -0.00056 -0.00082 -0.00138 3.07014 R4 2.78586 -0.00047 0.00018 -0.00004 0.00015 2.78600 R5 2.72961 0.00023 -0.00021 -0.00008 -0.00028 2.72933 R6 1.83755 -0.00063 0.00016 0.00010 0.00026 1.83781 R7 1.83745 -0.00066 -0.00025 0.00014 -0.00011 1.83735 R8 2.70970 -0.00019 0.00059 0.00093 0.00153 2.71122 R9 1.82793 0.00005 -0.00026 0.00004 -0.00022 1.82770 R10 2.65267 -0.00013 0.00075 -0.00117 -0.00042 2.65225 R11 1.84212 0.00019 0.00023 0.00008 0.00031 1.84243 R12 2.67208 0.00019 0.00130 0.00221 0.00342 2.67550 R13 2.71125 0.00011 -0.00096 -0.00095 -0.00200 2.70925 R14 2.30623 0.00021 0.00006 -0.00031 -0.00025 2.30598 R15 2.30209 0.00017 0.00009 -0.00007 0.00002 2.30211 R16 2.77026 -0.00004 -0.00285 -0.00262 -0.00547 2.76479 R17 2.65196 0.00012 -0.00053 0.00111 0.00058 2.65253 R18 2.61699 -0.00047 -0.00049 0.00014 -0.00035 2.61664 R19 2.61057 -0.00070 0.00006 0.00049 0.00055 2.61111 R20 2.67103 -0.00024 -0.00008 -0.00010 -0.00018 2.67086 R21 1.91762 -0.00035 -0.00058 0.00029 -0.00029 1.91732 R22 2.85372 -0.00015 -0.00016 -0.00118 -0.00134 2.85239 R23 2.06998 -0.00002 0.00001 -0.00005 -0.00004 2.06994 R24 2.06936 -0.00004 -0.00005 0.00009 0.00004 2.06940 R25 2.93578 0.00002 0.00105 0.00118 0.00228 2.93806 R26 2.07292 0.00001 0.00030 0.00015 0.00045 2.07338 R27 2.92000 -0.00021 -0.00008 -0.00136 -0.00144 2.91856 R28 2.07866 0.00011 0.00034 0.00080 0.00114 2.07980 R29 2.92239 -0.00010 -0.00158 0.00157 0.00011 2.92250 R30 2.06169 -0.00022 0.00039 -0.00151 -0.00111 2.06058 R31 2.06250 0.00002 0.00017 0.00082 0.00099 2.06349 R32 2.75382 -0.00075 0.00041 0.00039 0.00080 2.75462 R33 2.54844 0.00012 0.00004 -0.00021 -0.00017 2.54828 R34 2.05042 -0.00024 -0.00055 0.00036 -0.00019 2.05023 R35 2.04480 -0.00029 -0.00065 0.00034 -0.00031 2.04448 A1 1.74800 0.00006 0.00000 -0.00060 -0.00060 1.74740 A2 1.76398 0.00013 -0.00023 -0.00031 -0.00054 1.76344 A3 2.08445 -0.00007 -0.00003 0.00039 0.00036 2.08481 A4 1.85293 -0.00010 0.00106 0.00019 0.00125 1.85418 A5 1.98820 0.00001 -0.00075 -0.00010 -0.00085 1.98735 A6 1.99272 -0.00002 0.00012 0.00033 0.00044 1.99316 A7 2.08447 -0.00035 -0.00034 -0.00015 -0.00049 2.08398 A8 1.95931 -0.00017 0.00146 -0.00070 0.00076 1.96008 A9 1.91446 -0.00018 0.00190 -0.00057 0.00133 1.91579 A10 1.90452 -0.00008 -0.00102 0.00034 -0.00068 1.90384 A11 1.84080 0.00015 -0.00124 -0.00130 -0.00254 1.83826 A12 1.91442 0.00001 -0.00475 -0.00615 -0.01192 1.90251 A13 2.07782 0.00059 -0.00302 0.00174 -0.00128 2.07655 A14 2.08600 -0.00047 0.00262 -0.00198 0.00064 2.08664 A15 2.10668 -0.00012 0.00058 0.00040 0.00098 2.10766 A16 2.24874 -0.00002 -0.00100 0.00050 -0.00050 2.24825 A17 2.00598 0.00005 0.00052 -0.00045 0.00007 2.00605 A18 2.02823 -0.00003 0.00044 -0.00006 0.00037 2.02861 A19 1.90026 -0.00007 -0.00016 -0.00005 -0.00020 1.90006 A20 1.90940 0.00009 0.00024 0.00116 0.00140 1.91080 A21 1.91081 -0.00001 -0.00017 -0.00018 -0.00035 1.91046 A22 1.90517 -0.00004 -0.00006 -0.00141 -0.00147 1.90370 A23 1.91765 0.00005 -0.00011 0.00107 0.00095 1.91860 A24 1.92039 -0.00002 0.00026 -0.00058 -0.00032 1.92006 A25 1.90547 -0.00013 -0.00040 -0.00305 -0.00328 1.90218 A26 1.88258 -0.00018 -0.00031 -0.00155 -0.00233 1.88025 A27 1.92616 0.00012 -0.00071 0.00253 0.00194 1.92810 A28 2.03738 0.00035 -0.00239 0.00318 0.00103 2.03840 A29 1.83858 -0.00008 0.00295 0.00141 0.00428 1.84286 A30 1.87233 -0.00008 0.00095 -0.00226 -0.00128 1.87105 A31 1.91226 0.00021 -0.00002 0.00149 0.00164 1.91390 A32 1.83443 -0.00002 -0.00412 -0.00457 -0.00915 1.82528 A33 1.92250 -0.00013 0.00207 0.00143 0.00360 1.92611 A34 1.96816 -0.00011 0.00259 0.00160 0.00449 1.97264 A35 1.91395 -0.00013 0.00054 -0.00138 -0.00095 1.91300 A36 1.91116 0.00018 -0.00117 0.00141 0.00023 1.91139 A37 1.90779 -0.00009 0.00120 -0.00166 -0.00043 1.90737 A38 1.86579 -0.00006 0.00146 0.00444 0.00597 1.87176 A39 1.94091 0.00008 -0.00042 -0.00069 -0.00117 1.93975 A40 1.81096 0.00012 -0.00162 -0.00169 -0.00360 1.80735 A41 1.97004 0.00004 -0.00116 0.00091 -0.00012 1.96992 A42 1.96130 -0.00009 0.00065 -0.00120 -0.00045 1.96085 A43 1.99390 0.00003 0.00222 0.00052 0.00294 1.99684 A44 1.98661 -0.00019 -0.00049 0.00040 0.00003 1.98664 A45 1.88840 -0.00001 0.00076 0.00142 0.00210 1.89050 A46 1.78347 0.00003 -0.00034 -0.00288 -0.00361 1.77986 A47 1.91139 -0.00003 -0.00087 -0.00196 -0.00280 1.90859 A48 1.89643 0.00019 -0.00154 0.00234 0.00090 1.89733 A49 2.14728 0.00007 -0.00086 0.00106 0.00019 2.14747 A50 2.14359 -0.00013 0.00040 -0.00029 0.00010 2.14369 A51 1.99205 0.00006 0.00039 -0.00083 -0.00045 1.99160 A52 2.10431 -0.00017 0.00025 -0.00004 0.00021 2.10452 A53 2.21513 0.00002 -0.00091 0.00016 -0.00074 2.21439 A54 1.96374 0.00015 0.00066 -0.00013 0.00053 1.96427 A55 2.15801 -0.00003 -0.00041 -0.00021 -0.00062 2.15739 A56 1.99747 0.00007 0.00107 -0.00088 0.00019 1.99766 A57 2.12769 -0.00005 -0.00065 0.00108 0.00043 2.12813 A58 2.09533 -0.00004 -0.00021 0.00021 -0.00000 2.09533 A59 2.06508 0.00009 -0.00007 -0.00026 -0.00033 2.06475 A60 2.12272 -0.00004 0.00028 0.00006 0.00034 2.12306 D1 3.11742 -0.00024 -0.00595 -0.01000 -0.01595 3.10147 D2 1.21749 -0.00018 -0.00700 -0.00996 -0.01696 1.20052 D3 -0.98371 -0.00022 -0.00694 -0.01039 -0.01733 -1.00104 D4 -0.78802 0.00001 0.00079 0.00229 0.00308 -0.78494 D5 1.04061 0.00014 0.00082 0.00180 0.00262 1.04322 D6 -3.03456 0.00004 0.00127 0.00229 0.00356 -3.03100 D7 -2.64260 0.00006 -0.00052 0.00013 -0.00038 -2.64298 D8 1.82359 -0.00002 -0.00073 0.00084 0.00011 1.82370 D9 -0.38169 0.00006 -0.00066 0.00060 -0.00006 -0.38175 D10 3.08924 -0.00006 0.00053 -0.00319 -0.00266 3.08658 D11 1.00851 -0.00003 0.00055 -0.00213 -0.00158 1.00692 D12 -1.09720 -0.00005 0.00019 -0.00203 -0.00183 -1.09903 D13 1.83753 0.00022 0.02470 0.04089 0.06574 1.90326 D14 -2.49599 0.00028 0.02411 0.04037 0.06434 -2.43165 D15 -0.34924 0.00018 0.02562 0.04140 0.06702 -0.28222 D16 1.47558 0.00005 -0.00693 -0.00359 -0.01066 1.46492 D17 -0.56409 0.00013 -0.00773 -0.00048 -0.00806 -0.57215 D18 -2.67388 0.00002 -0.00600 -0.00471 -0.01072 -2.68461 D19 -2.49170 -0.00033 -0.02233 -0.03135 -0.05360 -2.54531 D20 -0.26174 -0.00009 -0.02583 -0.03049 -0.05612 -0.31786 D21 1.77855 -0.00023 -0.02526 -0.03271 -0.05795 1.72060 D22 2.66087 0.00008 0.02558 0.03288 0.05835 2.71923 D23 0.54168 0.00010 0.02491 0.03284 0.05747 0.59915 D24 -1.51543 -0.00003 0.02754 0.03302 0.06052 -1.45492 D25 1.22908 0.00009 0.00545 0.00882 0.01411 1.24320 D26 -0.91072 0.00017 0.00796 0.01106 0.01916 -0.89156 D27 -2.98561 0.00012 0.00602 0.01102 0.01706 -2.96855 D28 -1.74332 0.00009 0.00426 0.00768 0.01177 -1.73155 D29 2.40006 0.00017 0.00677 0.00991 0.01682 2.41689 D30 0.32517 0.00012 0.00483 0.00987 0.01472 0.33989 D31 0.13016 0.00010 0.00173 0.00041 0.00214 0.13230 D32 -3.03566 0.00007 -0.00187 -0.00215 -0.00402 -3.03968 D33 3.10050 0.00007 0.00314 0.00134 0.00447 3.10497 D34 -0.06532 0.00004 -0.00046 -0.00122 -0.00168 -0.06700 D35 3.03194 0.00003 -0.00011 0.00238 0.00227 3.03422 D36 -0.11502 -0.00002 0.00161 0.00036 0.00197 -0.11305 D37 0.06240 -0.00004 -0.00097 0.00109 0.00011 0.06251 D38 -3.08457 -0.00009 0.00075 -0.00093 -0.00019 -3.08476 D39 -3.12612 -0.00006 -0.00188 -0.00226 -0.00414 -3.13027 D40 0.03964 -0.00003 0.00173 0.00027 0.00199 0.04163 D41 -0.00872 -0.00004 -0.00380 -0.00294 -0.00674 -0.01546 D42 -3.12614 -0.00002 -0.00019 -0.00041 -0.00061 -3.12674 D43 3.13640 -0.00005 0.00010 -0.00163 -0.00152 3.13487 D44 -0.00533 0.00001 -0.00148 0.00079 -0.00069 -0.00602 D45 0.01925 -0.00006 0.00204 -0.00094 0.00111 0.02036 D46 -3.12248 0.00000 0.00046 0.00148 0.00194 -3.12054 D47 1.21107 -0.00008 0.00219 0.00065 0.00300 1.21407 D48 -3.03559 -0.00003 -0.00137 -0.00310 -0.00460 -3.04018 D49 -0.90099 0.00003 -0.00069 -0.00118 -0.00189 -0.90288 D50 -2.98874 -0.00004 0.00235 0.00120 0.00371 -2.98503 D51 -0.95221 0.00001 -0.00120 -0.00255 -0.00389 -0.95610 D52 1.18238 0.00007 -0.00053 -0.00063 -0.00118 1.18120 D53 -0.88144 -0.00005 0.00256 0.00026 0.00298 -0.87846 D54 1.15509 -0.00001 -0.00099 -0.00349 -0.00462 1.15047 D55 -2.99350 0.00006 -0.00032 -0.00157 -0.00191 -2.99541 D56 1.86284 0.00002 0.01713 0.01956 0.03664 1.89947 D57 -0.12271 0.00007 0.01575 0.01602 0.03178 -0.09094 D58 -2.25055 0.00008 0.01666 0.01807 0.03472 -2.21583 D59 -2.26871 -0.00004 0.01463 0.01652 0.03112 -2.23759 D60 2.02892 0.00001 0.01324 0.01298 0.02626 2.05518 D61 -0.09891 0.00002 0.01415 0.01504 0.02920 -0.06971 D62 -0.21212 0.00002 0.01763 0.01863 0.03629 -0.17583 D63 -2.19767 0.00007 0.01624 0.01509 0.03142 -2.16624 D64 1.95768 0.00008 0.01715 0.01714 0.03437 1.99205 D65 -2.74130 0.00015 -0.01500 -0.02031 -0.03524 -2.77654 D66 -0.58761 -0.00005 -0.01460 -0.02149 -0.03604 -0.62365 D67 1.42078 0.00017 -0.01687 -0.02104 -0.03791 1.38287 D68 1.45965 -0.00003 -0.01379 -0.02009 -0.03387 1.42578 D69 -2.66985 -0.00023 -0.01339 -0.02127 -0.03467 -2.70452 D70 -0.66146 -0.00001 -0.01566 -0.02083 -0.03654 -0.69800 D71 -0.67652 0.00008 -0.01542 -0.02044 -0.03591 -0.71243 D72 1.47717 -0.00012 -0.01502 -0.02162 -0.03671 1.44047 D73 -2.79763 0.00010 -0.01729 -0.02117 -0.03857 -2.83620 D74 0.56387 0.00005 0.00030 0.00286 0.00316 0.56703 D75 -1.59473 0.00010 -0.00192 0.00394 0.00197 -1.59275 D76 2.66917 0.00004 -0.00015 0.00659 0.00650 2.67566 D77 2.57939 -0.00003 0.00152 0.00208 0.00352 2.58290 D78 0.42079 0.00002 -0.00070 0.00316 0.00233 0.42312 D79 -1.59850 -0.00004 0.00107 0.00581 0.00686 -1.59165 D80 -1.57015 0.00004 -0.00058 0.00144 0.00082 -1.56933 D81 2.55444 0.00009 -0.00279 0.00252 -0.00036 2.55408 D82 0.53514 0.00004 -0.00102 0.00517 0.00416 0.53931 D83 3.13713 0.00006 -0.00178 0.00162 -0.00016 3.13697 D84 -0.01529 0.00008 -0.00256 0.00269 0.00014 -0.01515 D85 -0.00431 -0.00001 -0.00008 -0.00098 -0.00106 -0.00537 D86 3.12645 0.00002 -0.00085 0.00009 -0.00076 3.12569 D87 -0.02426 0.00002 0.00124 0.00013 0.00137 -0.02289 D88 3.12852 -0.00001 0.00204 -0.00097 0.00107 3.12960 D89 3.12310 0.00006 -0.00062 0.00231 0.00169 3.12479 D90 -0.00731 0.00003 0.00019 0.00120 0.00139 -0.00591 Item Value Threshold Converged? Maximum Force 0.000779 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.239161 0.010000 NO RMS Displacement 0.053636 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607462 0.000000 3 O 1.607601 2.465021 0.000000 4 O 1.624650 2.494675 2.585421 0.000000 5 O 6.958632 5.400747 7.688581 7.479237 0.000000 6 O 5.683277 4.438131 6.817175 6.266866 2.646425 7 O 4.417595 2.906429 5.060656 4.573245 3.298767 8 O 1.474289 2.662306 2.583764 2.603210 7.551990 9 O 6.413112 5.263118 7.447546 5.935466 4.264501 10 O 9.362291 8.349848 9.832679 8.534936 7.494471 11 N 6.576098 5.174765 7.173932 6.364107 3.599007 12 N 7.680653 6.575518 8.399953 6.984679 5.615397 13 C 2.636206 1.444298 3.849925 3.094843 4.536128 14 C 5.816656 4.279634 6.441564 5.944929 2.439063 15 C 3.924603 2.402948 4.822065 4.416313 3.083163 16 C 6.286854 4.775029 7.157329 6.537096 1.434718 17 C 5.172904 3.796384 6.258226 5.509130 2.401177 18 C 6.740338 5.512238 7.550686 6.257533 4.358381 19 C 8.426660 7.311679 8.921358 7.738889 6.311539 20 C 7.321878 5.954226 7.661723 7.088331 4.474899 21 C 8.191035 6.951497 8.499365 7.735403 5.724962 22 H 2.157137 3.312890 3.114563 0.972283 8.263355 23 H 2.171844 2.530372 0.972528 2.781924 7.467222 24 H 7.899824 6.341813 8.634819 8.356766 0.967179 25 H 6.210477 4.863278 7.183978 6.915631 2.050237 26 H 8.029220 7.048758 8.858506 7.189348 6.291319 27 H 2.869731 2.083509 4.232215 3.548404 4.808764 28 H 2.909345 2.083046 4.221843 2.753686 5.010910 29 H 6.300430 4.721105 6.705968 6.596181 2.382115 30 H 4.120742 2.586525 4.786893 4.949547 2.973024 31 H 7.086721 5.643154 8.044894 7.161347 2.091841 32 H 5.229382 4.042169 6.474276 5.280511 3.297197 33 H 7.375377 5.950774 7.546696 7.345666 4.330065 34 H 8.907127 7.694464 9.055474 8.468663 6.500936 6 7 8 9 10 6 O 0.000000 7 O 3.612283 0.000000 8 O 5.845474 5.457348 0.000000 9 O 4.325131 3.102128 7.242112 0.000000 10 O 8.602779 6.041465 10.585454 4.572432 0.000000 11 N 4.833832 2.343711 7.664939 2.308062 4.062518 12 N 6.394224 4.190857 8.768357 2.286096 2.287692 13 C 3.228058 2.406194 3.277014 4.196329 7.879966 14 C 3.655630 1.415814 6.788963 2.793761 5.520166 15 C 2.479265 1.433675 4.642355 3.653906 7.302995 16 C 2.472893 2.400522 6.974838 2.851412 6.437760 17 C 1.403510 2.357019 5.659623 3.094230 7.274810 18 C 5.026281 3.003602 7.750548 1.220271 3.594816 19 C 7.464784 4.875388 9.637001 3.619719 1.218224 20 C 6.068161 3.248741 8.538879 3.550710 3.576259 21 C 7.239805 4.395168 9.460771 4.071326 2.395856 22 H 6.836868 5.458049 2.627583 6.555592 9.200260 23 H 6.913373 4.671440 3.414681 7.142323 9.157453 24 H 3.318170 4.078889 8.493707 4.552757 7.510321 25 H 0.974971 3.817300 6.424374 4.806329 8.828757 26 H 6.784156 4.882639 9.043262 2.473306 2.485508 27 H 2.934957 3.343148 2.980690 4.824583 8.810938 28 H 3.730075 2.588677 3.626251 3.617834 7.269260 29 H 4.185624 2.072427 7.302871 3.831695 5.925886 30 H 2.629349 2.089144 4.747793 4.640118 8.077761 31 H 3.008817 3.203710 7.750857 2.465865 6.061667 32 H 2.031138 2.755503 5.683646 2.485405 6.957753 33 H 6.177414 3.348586 8.602178 4.386251 4.508898 34 H 8.181392 5.234080 10.231572 5.153075 2.701775 11 12 13 14 15 11 N 0.000000 12 N 2.337523 0.000000 13 C 4.543532 5.869572 0.000000 14 C 1.463062 3.688660 3.613276 0.000000 15 C 3.523963 5.276937 1.509418 2.319916 0.000000 16 C 2.570693 4.391327 3.749319 1.554755 2.401755 17 C 3.526175 5.080629 2.546994 2.436390 1.544436 18 C 1.403660 1.381742 4.683924 2.469948 3.970569 19 C 2.847153 1.413357 6.813767 4.304600 6.143353 20 C 1.384665 2.678474 5.587886 2.460980 4.579910 21 C 2.408901 2.387932 6.613060 3.723096 5.757478 22 H 7.199494 7.657533 3.789120 6.807203 5.202453 23 H 6.642210 7.867258 3.934759 6.014695 4.701406 24 H 3.880029 5.736828 5.437816 2.998675 3.997111 25 H 4.922968 6.704705 3.823929 3.643963 2.805359 26 H 3.243981 1.014604 6.261335 4.488278 5.833792 27 H 5.411191 6.713421 1.095366 4.387213 2.135127 28 H 4.353235 5.260615 1.095080 3.747111 2.145764 29 H 2.051119 4.387264 4.288396 1.097184 2.906314 30 H 4.157241 6.146578 2.145818 2.779347 1.100581 31 H 2.656327 3.997692 4.508557 2.218985 3.322950 32 H 3.630952 4.688181 2.651726 2.920984 2.166896 33 H 2.082863 3.760548 5.745570 2.574502 4.628975 34 H 3.390909 3.377955 7.491587 4.585480 6.626207 16 17 18 19 20 16 C 0.000000 17 C 1.546521 0.000000 18 C 3.062764 3.704529 0.000000 19 C 5.263834 6.132203 2.520906 0.000000 20 C 3.739620 4.798558 2.423970 2.431482 0.000000 21 C 4.908505 5.931538 2.851115 1.457685 1.348489 22 H 7.298353 6.176393 6.974366 8.464154 7.966216 23 H 6.912680 6.198084 7.097201 8.265763 6.990326 24 H 1.975133 3.153732 4.589474 6.375017 4.653573 25 H 2.423676 1.908849 5.337396 7.658579 6.040297 26 H 4.997065 5.521472 2.029987 2.072344 3.692917 27 H 4.175706 2.739126 5.482383 7.745739 6.533907 28 H 3.959017 2.840737 4.193027 6.285989 5.439537 29 H 2.151774 3.186176 3.335393 4.718733 2.474971 30 H 2.818405 2.175356 4.845063 6.888677 5.042450 31 H 1.090410 2.205256 2.779257 4.963584 3.854402 32 H 2.160428 1.091952 3.385021 5.897642 4.993999 33 H 3.909405 5.010257 3.364545 3.434794 1.084937 34 H 5.824619 6.894854 3.932893 2.188775 2.125953 21 22 23 24 25 21 C 0.000000 22 H 8.564186 0.000000 23 H 7.776497 3.483497 0.000000 24 H 5.810459 9.135098 8.385550 0.000000 25 H 7.277602 7.549469 7.226267 2.699576 0.000000 26 H 3.309159 7.761007 8.383521 6.395418 7.195738 27 H 7.589545 4.037667 4.536817 5.700033 3.620742 28 H 6.299949 3.385020 4.246309 5.830962 4.446786 29 H 3.822155 7.504880 6.214548 2.870292 3.929895 30 H 6.310408 5.748347 4.693611 3.939253 2.635820 31 H 4.830975 7.869649 7.794764 2.163692 3.053502 32 H 5.958302 5.851273 6.442614 3.899487 2.779511 33 H 2.131470 8.272229 6.842429 4.534437 6.006168 34 H 1.081895 9.313252 8.264670 6.547753 8.153444 26 27 28 29 30 26 H 0.000000 27 H 7.033875 0.000000 28 H 5.521605 1.794433 0.000000 29 H 5.283150 5.041373 4.602063 0.000000 30 H 6.784936 2.516756 3.052562 2.972899 0.000000 31 H 4.485405 4.894408 4.510356 2.876275 3.869313 32 H 4.947077 2.825281 2.528594 3.873452 3.057284 33 H 4.774419 6.680313 5.791349 2.121968 4.857294 34 H 4.221518 8.495421 7.225576 4.488920 7.083374 31 32 33 34 31 H 0.000000 32 H 2.374725 0.000000 33 H 4.232773 5.417668 0.000000 34 H 5.792072 6.988828 2.489924 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.050482 -1.093338 0.035496 2 8 0 -2.756359 -0.265723 0.509028 3 8 0 -4.453136 -1.804409 1.419919 4 8 0 -3.364585 -2.244135 -0.883578 5 8 0 1.172439 3.414661 0.941918 6 8 0 -0.767856 3.459365 -0.857198 7 8 0 0.086671 0.309782 0.691510 8 8 0 -5.165868 -0.383736 -0.617122 9 8 0 1.955395 0.229346 -1.783283 10 8 0 5.144185 -2.778904 -0.483595 11 7 0 2.407597 0.066755 0.474199 12 7 0 3.546777 -1.254406 -1.081699 13 6 0 -2.016847 0.509395 -0.459635 14 6 0 1.324348 0.982820 0.831895 15 6 0 -0.905905 1.245112 0.249501 16 6 0 1.235156 2.310558 0.027893 17 6 0 -0.139849 2.217659 -0.673859 18 6 0 2.579903 -0.289739 -0.872458 19 6 0 4.331581 -1.943310 -0.129296 20 6 0 3.110485 -0.583482 1.474418 21 6 0 4.039905 -1.531551 1.238266 22 1 0 -3.987905 -2.529070 -1.573229 23 1 0 -3.682901 -2.180544 1.879343 24 1 0 2.007308 3.901715 0.907183 25 1 0 -0.498800 3.999739 -0.091578 26 1 0 3.691214 -1.511845 -2.052412 27 1 0 -2.684919 1.238245 -0.931105 28 1 0 -1.596816 -0.159471 -1.218181 29 1 0 1.498861 1.250192 1.881596 30 1 0 -1.318118 1.799428 1.106293 31 1 0 2.054883 2.432734 -0.680707 32 1 0 -0.002703 1.754523 -1.653172 33 1 0 2.858371 -0.265014 2.480452 34 1 0 4.578396 -2.011763 2.044441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3998756 0.1484699 0.1221659 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1972.1495387681 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73084943 A.U. after 12 cycles Convg = 0.8727D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001121239 RMS 0.000249276 Step number 16 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 2.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00173 0.00233 0.00310 0.00650 0.01272 Eigenvalues --- 0.01562 0.02043 0.02420 0.02477 0.02607 Eigenvalues --- 0.02661 0.02676 0.02761 0.02812 0.02857 Eigenvalues --- 0.03225 0.03622 0.03983 0.04310 0.04597 Eigenvalues --- 0.04950 0.05123 0.05234 0.05414 0.05508 Eigenvalues --- 0.05747 0.05848 0.06125 0.06298 0.06753 Eigenvalues --- 0.07504 0.08018 0.08947 0.10577 0.11571 Eigenvalues --- 0.13781 0.14135 0.14170 0.14397 0.14672 Eigenvalues --- 0.15652 0.15987 0.16002 0.16012 0.16047 Eigenvalues --- 0.16471 0.17007 0.18075 0.19115 0.19608 Eigenvalues --- 0.20604 0.21515 0.22060 0.22135 0.22416 Eigenvalues --- 0.23036 0.23283 0.24506 0.25016 0.25504 Eigenvalues --- 0.25638 0.27670 0.28013 0.31263 0.33634 Eigenvalues --- 0.33936 0.34018 0.34234 0.34275 0.34901 Eigenvalues --- 0.36386 0.37572 0.39104 0.40946 0.42331 Eigenvalues --- 0.45057 0.46265 0.48439 0.48657 0.51058 Eigenvalues --- 0.51352 0.51577 0.52093 0.54848 0.58168 Eigenvalues --- 0.60900 0.61022 0.66966 0.67324 0.77069 Eigenvalues --- 0.80936 0.93782 0.94364 0.96021 0.99846 Eigenvalues --- 1.034761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.485 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.00399 0.02579 -0.12522 0.09543 Cosine: 0.995 > 0.500 Length: 1.062 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00800554 RMS(Int)= 0.00005590 Iteration 2 RMS(Cart)= 0.00006442 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03766 -0.00032 -0.00006 0.00090 0.00085 3.03851 R2 3.03792 0.00030 -0.00010 0.00134 0.00125 3.03917 R3 3.07014 0.00110 -0.00011 0.00174 0.00162 3.07177 R4 2.78600 -0.00061 0.00000 -0.00034 -0.00034 2.78566 R5 2.72933 0.00026 -0.00004 0.00084 0.00080 2.73013 R6 1.83781 -0.00077 -0.00000 -0.00047 -0.00047 1.83734 R7 1.83735 -0.00063 0.00002 -0.00054 -0.00052 1.83682 R8 2.71122 -0.00045 -0.00011 -0.00005 -0.00016 2.71107 R9 1.82770 0.00001 -0.00000 -0.00003 -0.00004 1.82767 R10 2.65225 -0.00012 -0.00008 0.00037 0.00028 2.65253 R11 1.84243 0.00020 0.00004 0.00020 0.00024 1.84267 R12 2.67550 0.00019 0.00003 0.00057 0.00060 2.67610 R13 2.70925 0.00030 -0.00003 0.00039 0.00037 2.70962 R14 2.30598 0.00025 -0.00004 0.00037 0.00034 2.30631 R15 2.30211 0.00016 -0.00001 0.00023 0.00022 2.30233 R16 2.76479 0.00059 0.00002 -0.00022 -0.00020 2.76458 R17 2.65253 0.00036 0.00005 0.00012 0.00017 2.65271 R18 2.61664 -0.00025 0.00006 -0.00053 -0.00047 2.61617 R19 2.61111 -0.00081 0.00005 -0.00108 -0.00103 2.61008 R20 2.67086 -0.00024 -0.00003 0.00007 0.00005 2.67090 R21 1.91732 -0.00022 0.00004 -0.00041 -0.00038 1.91695 R22 2.85239 0.00003 -0.00006 0.00011 0.00005 2.85244 R23 2.06994 -0.00001 0.00001 -0.00007 -0.00006 2.06988 R24 2.06940 -0.00003 -0.00001 -0.00005 -0.00005 2.06935 R25 2.93806 -0.00003 0.00001 -0.00026 -0.00025 2.93781 R26 2.07338 -0.00005 -0.00000 -0.00007 -0.00007 2.07330 R27 2.91856 -0.00009 -0.00003 0.00002 -0.00001 2.91856 R28 2.07980 0.00003 0.00004 0.00004 0.00008 2.07987 R29 2.92250 -0.00020 -0.00019 -0.00007 -0.00026 2.92224 R30 2.06058 -0.00027 -0.00004 -0.00020 -0.00024 2.06034 R31 2.06349 -0.00003 -0.00001 0.00005 0.00004 2.06353 R32 2.75462 -0.00099 0.00003 -0.00123 -0.00120 2.75342 R33 2.54828 0.00011 -0.00002 0.00031 0.00029 2.54856 R34 2.05023 -0.00019 0.00003 -0.00038 -0.00035 2.04988 R35 2.04448 -0.00018 0.00004 -0.00042 -0.00038 2.04411 A1 1.74740 0.00002 -0.00000 -0.00020 -0.00020 1.74720 A2 1.76344 0.00024 0.00002 0.00076 0.00078 1.76422 A3 2.08481 -0.00009 0.00000 -0.00017 -0.00017 2.08464 A4 1.85418 -0.00022 -0.00002 -0.00049 -0.00050 1.85367 A5 1.98735 0.00007 0.00001 0.00018 0.00018 1.98754 A6 1.99316 -0.00002 -0.00001 -0.00009 -0.00010 1.99307 A7 2.08398 -0.00024 0.00009 -0.00145 -0.00136 2.08262 A8 1.96008 -0.00032 -0.00004 -0.00106 -0.00110 1.95898 A9 1.91579 -0.00031 -0.00002 -0.00107 -0.00109 1.91470 A10 1.90384 -0.00028 -0.00013 -0.00084 -0.00098 1.90287 A11 1.83826 0.00033 0.00022 -0.00002 0.00020 1.83846 A12 1.90251 0.00005 -0.00011 -0.00016 -0.00029 1.90222 A13 2.07655 0.00112 0.00020 0.00045 0.00064 2.07719 A14 2.08664 -0.00080 -0.00015 -0.00051 -0.00066 2.08598 A15 2.10766 -0.00033 -0.00001 -0.00019 -0.00020 2.10745 A16 2.24825 0.00016 0.00006 -0.00009 -0.00004 2.24821 A17 2.00605 -0.00003 -0.00006 0.00037 0.00032 2.00637 A18 2.02861 -0.00013 -0.00000 -0.00028 -0.00028 2.02833 A19 1.90006 -0.00008 0.00001 -0.00032 -0.00031 1.89975 A20 1.91080 0.00006 0.00008 0.00005 0.00013 1.91093 A21 1.91046 -0.00005 0.00000 -0.00042 -0.00042 1.91004 A22 1.90370 -0.00004 -0.00002 -0.00040 -0.00042 1.90328 A23 1.91860 0.00016 -0.00004 0.00124 0.00120 1.91980 A24 1.92006 -0.00006 -0.00003 -0.00015 -0.00018 1.91988 A25 1.90218 -0.00021 -0.00001 -0.00052 -0.00052 1.90167 A26 1.88025 -0.00016 -0.00011 0.00006 -0.00006 1.88019 A27 1.92810 0.00012 0.00005 -0.00013 -0.00008 1.92802 A28 2.03840 0.00064 0.00019 0.00050 0.00069 2.03909 A29 1.84286 -0.00010 -0.00003 0.00124 0.00121 1.84407 A30 1.87105 -0.00029 -0.00009 -0.00117 -0.00126 1.86979 A31 1.91390 0.00035 0.00015 0.00089 0.00104 1.91494 A32 1.82528 -0.00004 0.00001 -0.00055 -0.00054 1.82474 A33 1.92611 -0.00028 -0.00012 -0.00123 -0.00135 1.92476 A34 1.97264 -0.00012 -0.00003 0.00073 0.00070 1.97334 A35 1.91300 -0.00007 -0.00014 -0.00035 -0.00049 1.91251 A36 1.91139 0.00015 0.00013 0.00046 0.00059 1.91199 A37 1.90737 -0.00014 0.00009 -0.00190 -0.00181 1.90556 A38 1.87176 -0.00026 -0.00067 0.00102 0.00036 1.87212 A39 1.93975 0.00022 0.00014 0.00037 0.00052 1.94027 A40 1.80735 0.00020 0.00018 -0.00017 -0.00000 1.80735 A41 1.96992 0.00008 0.00023 0.00067 0.00090 1.97082 A42 1.96085 -0.00012 -0.00003 -0.00006 -0.00008 1.96078 A43 1.99684 0.00003 -0.00004 0.00097 0.00093 1.99777 A44 1.98664 -0.00020 -0.00039 -0.00061 -0.00100 1.98564 A45 1.89050 0.00000 0.00017 -0.00048 -0.00031 1.89019 A46 1.77986 0.00007 0.00000 0.00054 0.00054 1.78040 A47 1.90859 0.00003 0.00009 -0.00030 -0.00020 1.90839 A48 1.89733 0.00008 0.00017 -0.00011 0.00006 1.89739 A49 2.14747 0.00027 0.00008 -0.00039 -0.00031 2.14716 A50 2.14369 -0.00027 -0.00004 0.00028 0.00025 2.14394 A51 1.99160 0.00001 -0.00004 0.00013 0.00009 1.99169 A52 2.10452 -0.00021 0.00000 -0.00049 -0.00048 2.10403 A53 2.21439 0.00010 0.00003 0.00016 0.00019 2.21458 A54 1.96427 0.00010 -0.00003 0.00033 0.00030 1.96457 A55 2.15739 0.00008 0.00001 0.00011 0.00013 2.15751 A56 1.99766 -0.00001 -0.00008 0.00064 0.00056 1.99822 A57 2.12813 -0.00007 0.00007 -0.00076 -0.00069 2.12743 A58 2.09533 -0.00002 0.00002 -0.00024 -0.00022 2.09510 A59 2.06475 0.00009 -0.00002 0.00055 0.00053 2.06528 A60 2.12306 -0.00007 0.00000 -0.00030 -0.00030 2.12276 D1 3.10147 -0.00027 -0.00010 -0.00511 -0.00521 3.09626 D2 1.20052 -0.00011 -0.00008 -0.00474 -0.00482 1.19570 D3 -1.00104 -0.00022 -0.00009 -0.00515 -0.00524 -1.00628 D4 -0.78494 -0.00003 0.00003 0.00209 0.00212 -0.78281 D5 1.04322 0.00017 0.00005 0.00271 0.00275 1.04598 D6 -3.03100 0.00002 0.00003 0.00234 0.00237 -3.02863 D7 -2.64298 0.00003 0.00002 0.00280 0.00282 -2.64016 D8 1.82370 -0.00001 0.00003 0.00288 0.00291 1.82661 D9 -0.38175 0.00008 0.00004 0.00309 0.00313 -0.37863 D10 3.08658 -0.00018 0.00001 -0.00537 -0.00537 3.08122 D11 1.00692 -0.00012 -0.00002 -0.00472 -0.00475 1.00218 D12 -1.09903 -0.00006 -0.00004 -0.00431 -0.00434 -1.10337 D13 1.90326 0.00029 0.00090 0.02630 0.02720 1.93047 D14 -2.43165 0.00033 0.00082 0.02571 0.02653 -2.40512 D15 -0.28222 0.00014 0.00044 0.02655 0.02699 -0.25523 D16 1.46492 0.00008 -0.00016 -0.00410 -0.00426 1.46065 D17 -0.57215 0.00012 0.00014 -0.00506 -0.00492 -0.57707 D18 -2.68461 0.00015 0.00006 -0.00418 -0.00412 -2.68873 D19 -2.54531 -0.00044 -0.00107 -0.00157 -0.00264 -2.54794 D20 -0.31786 0.00011 -0.00091 -0.00125 -0.00216 -0.32002 D21 1.72060 -0.00027 -0.00106 -0.00269 -0.00375 1.71685 D22 2.71923 -0.00015 0.00055 0.00173 0.00228 2.72151 D23 0.59915 -0.00017 0.00049 0.00073 0.00122 0.60038 D24 -1.45492 -0.00019 0.00039 0.00109 0.00148 -1.45344 D25 1.24320 -0.00005 0.00033 0.00235 0.00268 1.24587 D26 -0.89156 -0.00013 0.00034 0.00233 0.00268 -0.88888 D27 -2.96855 -0.00007 0.00037 0.00261 0.00298 -2.96557 D28 -1.73155 0.00003 0.00015 0.00402 0.00416 -1.72739 D29 2.41689 -0.00005 0.00016 0.00400 0.00417 2.42105 D30 0.33989 0.00001 0.00019 0.00428 0.00446 0.34435 D31 0.13230 -0.00010 -0.00040 0.00191 0.00151 0.13381 D32 -3.03968 0.00024 0.00001 0.00285 0.00286 -3.03682 D33 3.10497 -0.00022 -0.00023 0.00019 -0.00004 3.10493 D34 -0.06700 0.00012 0.00018 0.00113 0.00131 -0.06569 D35 3.03422 0.00002 0.00011 -0.00206 -0.00194 3.03228 D36 -0.11305 -0.00004 0.00012 -0.00320 -0.00308 -0.11612 D37 0.06251 -0.00004 -0.00009 -0.00042 -0.00051 0.06200 D38 -3.08476 -0.00010 -0.00008 -0.00156 -0.00164 -3.08640 D39 -3.13027 0.00023 0.00018 0.00038 0.00057 -3.12970 D40 0.04163 -0.00012 -0.00023 -0.00054 -0.00077 0.04087 D41 -0.01546 0.00024 0.00022 0.00058 0.00081 -0.01465 D42 -3.12674 -0.00011 -0.00019 -0.00034 -0.00053 -3.12727 D43 3.13487 0.00002 -0.00008 0.00066 0.00059 3.13546 D44 -0.00602 0.00005 0.00016 -0.00071 -0.00055 -0.00657 D45 0.02036 0.00001 -0.00012 0.00045 0.00034 0.02069 D46 -3.12054 0.00003 0.00012 -0.00092 -0.00080 -3.12134 D47 1.21407 -0.00010 -0.00026 -0.00120 -0.00146 1.21261 D48 -3.04018 0.00001 -0.00017 -0.00087 -0.00103 -3.04122 D49 -0.90288 0.00006 -0.00012 -0.00002 -0.00014 -0.90302 D50 -2.98503 -0.00009 -0.00017 -0.00156 -0.00173 -2.98676 D51 -0.95610 0.00002 -0.00007 -0.00123 -0.00130 -0.95740 D52 1.18120 0.00007 -0.00003 -0.00039 -0.00041 1.18079 D53 -0.87846 -0.00009 -0.00025 -0.00124 -0.00148 -0.87995 D54 1.15047 0.00002 -0.00015 -0.00091 -0.00105 1.14942 D55 -2.99541 0.00007 -0.00010 -0.00006 -0.00016 -2.99558 D56 1.89947 -0.00025 0.00032 0.00137 0.00169 1.90116 D57 -0.09094 0.00000 0.00095 0.00109 0.00204 -0.08889 D58 -2.21583 -0.00002 0.00073 0.00091 0.00165 -2.21418 D59 -2.23759 -0.00020 0.00036 0.00109 0.00144 -2.23615 D60 2.05518 0.00005 0.00099 0.00081 0.00180 2.05698 D61 -0.06971 0.00003 0.00077 0.00063 0.00140 -0.06831 D62 -0.17583 -0.00014 0.00037 0.00212 0.00249 -0.17334 D63 -2.16624 0.00011 0.00100 0.00184 0.00284 -2.16340 D64 1.99205 0.00009 0.00078 0.00166 0.00245 1.99450 D65 -2.77654 0.00036 0.00062 -0.00033 0.00029 -2.77625 D66 -0.62365 0.00017 0.00013 -0.00018 -0.00005 -0.62370 D67 1.38287 0.00031 0.00036 -0.00016 0.00020 1.38306 D68 1.42578 0.00002 0.00045 -0.00145 -0.00100 1.42478 D69 -2.70452 -0.00017 -0.00004 -0.00130 -0.00134 -2.70586 D70 -0.69800 -0.00003 0.00019 -0.00128 -0.00109 -0.69909 D71 -0.71243 0.00009 0.00056 -0.00184 -0.00128 -0.71371 D72 1.44047 -0.00010 0.00006 -0.00169 -0.00163 1.43884 D73 -2.83620 0.00004 0.00029 -0.00167 -0.00138 -2.83758 D74 0.56703 0.00010 -0.00080 0.00259 0.00179 0.56882 D75 -1.59275 0.00013 -0.00054 0.00138 0.00084 -1.59191 D76 2.67566 0.00002 -0.00071 0.00150 0.00079 2.67645 D77 2.58290 -0.00007 -0.00089 0.00080 -0.00009 2.58281 D78 0.42312 -0.00004 -0.00064 -0.00041 -0.00105 0.42208 D79 -1.59165 -0.00015 -0.00081 -0.00029 -0.00110 -1.59275 D80 -1.56933 0.00008 -0.00051 0.00146 0.00095 -1.56838 D81 2.55408 0.00011 -0.00026 0.00025 -0.00000 2.55407 D82 0.53931 0.00001 -0.00043 0.00037 -0.00006 0.53925 D83 3.13697 0.00007 0.00021 -0.00004 0.00017 3.13715 D84 -0.01515 0.00007 0.00019 0.00033 0.00053 -0.01462 D85 -0.00537 0.00004 -0.00004 0.00144 0.00140 -0.00397 D86 3.12569 0.00004 -0.00006 0.00181 0.00175 3.12744 D87 -0.02289 -0.00006 0.00002 -0.00099 -0.00097 -0.02385 D88 3.12960 -0.00006 0.00004 -0.00137 -0.00134 3.12826 D89 3.12479 0.00001 0.00001 0.00023 0.00024 3.12503 D90 -0.00591 0.00000 0.00003 -0.00015 -0.00013 -0.00604 Item Value Threshold Converged? Maximum Force 0.001121 0.002500 YES RMS Force 0.000249 0.001667 YES Maximum Displacement 0.047357 0.010000 NO RMS Displacement 0.008004 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607911 0.000000 3 O 1.608260 2.465662 0.000000 4 O 1.625510 2.496487 2.586147 0.000000 5 O 6.957679 5.400483 7.689871 7.482069 0.000000 6 O 5.682635 4.440051 6.820769 6.263539 2.646215 7 O 4.420309 2.906655 5.061247 4.582054 3.298318 8 O 1.474108 2.662413 2.584330 2.603717 7.547182 9 O 6.427194 5.272439 7.455926 5.952375 4.262570 10 O 9.366032 8.346932 9.825266 8.548850 7.494269 11 N 6.581076 5.175446 7.173731 6.377666 3.597276 12 N 7.688654 6.577260 8.399189 7.000337 5.614464 13 C 2.635914 1.444721 3.850463 3.092737 4.536315 14 C 5.819259 4.279849 6.442170 5.954521 2.437325 15 C 3.924453 2.403046 4.823273 4.418105 3.083257 16 C 6.287898 4.775548 7.158654 6.541262 1.434635 17 C 5.172958 3.797023 6.259681 5.508789 2.401312 18 C 6.750408 5.517096 7.554149 6.273933 4.356979 19 C 8.430395 7.309146 8.915169 7.752840 6.310975 20 C 7.322607 5.950223 7.655877 7.100604 4.473646 21 C 8.192114 6.947060 8.491628 7.748586 5.724439 22 H 2.156969 3.313251 3.115735 0.972006 8.263198 23 H 2.171532 2.529108 0.972278 2.782708 7.468799 24 H 7.898803 6.342638 8.639363 8.360323 0.967160 25 H 6.206491 4.862139 7.184650 6.911526 2.051117 26 H 8.039772 7.052519 8.859656 7.205940 6.290618 27 H 2.867103 2.083947 4.233178 3.540969 4.808410 28 H 2.910240 2.083096 4.220533 2.751389 5.012638 29 H 6.300846 4.719425 6.705540 6.605959 2.378026 30 H 4.118816 2.586072 4.788623 4.950703 2.972727 31 H 7.088277 5.643695 8.045838 7.165374 2.092032 32 H 5.230622 4.043117 6.475257 5.279328 3.297465 33 H 7.374161 5.945567 7.540067 7.357164 4.328860 34 H 8.906179 7.688016 9.045063 8.481397 6.499936 6 7 8 9 10 6 O 0.000000 7 O 3.612597 0.000000 8 O 5.843121 5.458998 0.000000 9 O 4.328341 3.105857 7.260822 0.000000 10 O 8.604716 6.038437 10.594294 4.572045 0.000000 11 N 4.834311 2.343445 7.670414 2.308105 4.062173 12 N 6.396571 4.189979 8.781172 2.285917 2.287496 13 C 3.229111 2.407253 3.278151 4.206869 7.880966 14 C 3.655060 1.416131 6.789945 2.794415 5.519481 15 C 2.480128 1.433869 4.640637 3.659818 7.301967 16 C 2.472096 2.400608 6.974476 2.850318 6.439193 17 C 1.403659 2.356678 5.659448 3.098289 7.276471 18 C 5.028696 3.005181 7.764006 1.220448 3.594170 19 C 7.466351 4.872496 9.644711 3.619562 1.218338 20 C 6.067741 3.245754 8.539442 3.550499 3.575946 21 C 7.240362 4.392008 9.463305 4.071276 2.395486 22 H 6.829295 5.466111 2.626586 6.574718 9.220579 23 H 6.915831 4.670337 3.414333 7.145245 9.144164 24 H 3.302087 4.085288 8.485302 4.549006 7.523601 25 H 0.975099 3.816642 6.416544 4.809317 8.830979 26 H 6.787579 4.882493 9.060476 2.473331 2.484770 27 H 2.936142 3.343857 2.979316 4.836259 8.813693 28 H 3.730763 2.591656 3.631627 3.631662 7.273962 29 H 4.182536 2.072615 7.299202 3.831998 5.926612 30 H 2.631474 2.088390 4.741491 4.644544 8.074459 31 H 3.007430 3.203624 7.752346 2.461824 6.065701 32 H 2.031063 2.755054 5.687577 2.491462 6.961259 33 H 6.176333 3.345888 8.598767 4.386310 4.508117 34 H 8.181114 5.230120 10.231422 5.152844 2.701798 11 12 13 14 15 11 N 0.000000 12 N 2.337215 0.000000 13 C 4.546230 5.873921 0.000000 14 C 1.462955 3.688326 3.614646 0.000000 15 C 3.524570 5.278186 1.509447 2.320095 0.000000 16 C 2.571034 4.392012 3.750282 1.554621 2.402172 17 C 3.527167 5.083024 2.547601 2.436176 1.544433 18 C 1.403752 1.381197 4.690603 2.470403 3.973839 19 C 2.846725 1.413381 6.814878 4.303826 6.142383 20 C 1.384416 2.678031 5.587037 2.460199 4.577797 21 C 2.408897 2.387658 6.612465 3.722579 5.755569 22 H 7.214500 7.677872 3.785264 6.816170 5.201911 23 H 6.639129 7.860771 3.932757 6.014059 4.701496 24 H 3.890698 5.744108 5.435374 3.007948 3.996722 25 H 4.923295 6.707160 3.822648 3.643093 2.804483 26 H 3.243657 1.014404 6.267490 4.488129 5.836184 27 H 5.414056 6.719318 1.095334 4.388098 2.134821 28 H 4.359491 5.268589 1.095052 3.751234 2.146634 29 H 2.051910 4.387764 4.287714 1.097145 2.904615 30 H 4.155708 6.145946 2.145516 2.777781 1.100621 31 H 2.657837 3.999576 4.509573 2.219404 3.323147 32 H 3.633234 4.692420 2.652747 2.921425 2.166762 33 H 2.082863 3.759971 5.743586 2.574097 4.626329 34 H 3.390543 3.377701 7.489481 4.584462 6.623135 16 17 18 19 20 16 C 0.000000 17 C 1.546383 0.000000 18 C 3.062956 3.707484 0.000000 19 C 5.265076 6.133662 2.520416 0.000000 20 C 3.740525 4.798423 2.423695 2.430900 0.000000 21 C 4.910028 5.932200 2.850888 1.457049 1.348641 22 H 7.300655 6.173540 6.993524 8.483338 7.980757 23 H 6.912727 6.197650 7.095825 8.254332 6.982114 24 H 1.974396 3.145842 4.593660 6.388125 4.670974 25 H 2.424229 1.909208 5.339719 7.660306 6.039739 26 H 4.997752 5.524759 2.029543 2.072035 3.692279 27 H 4.176487 2.740094 5.489950 7.748298 6.533282 28 H 3.961627 2.841978 4.203263 6.290938 5.442645 29 H 2.150675 3.184087 3.336139 4.719279 2.476009 30 H 2.818425 2.175822 4.846508 6.885400 5.037725 31 H 1.090284 2.204984 2.779163 4.967381 3.857858 32 H 2.160367 1.091974 3.389632 5.900947 4.995296 33 H 3.910499 5.009607 3.364472 3.433788 1.084751 34 H 5.825794 6.894735 3.932481 2.188376 2.125745 21 22 23 24 25 21 C 0.000000 22 H 8.581300 0.000000 23 H 7.765197 3.485335 0.000000 24 H 5.828167 9.134223 8.392798 0.000000 25 H 7.278165 7.540868 7.227066 2.685191 0.000000 26 H 3.308498 7.783231 8.377928 6.399662 7.199269 27 H 7.589688 4.026900 4.535599 5.692931 3.618778 28 H 6.303398 3.382804 4.241039 5.830211 4.446356 29 H 3.823340 7.513484 6.214817 2.884336 3.925887 30 H 6.305834 5.746193 4.696056 3.939549 2.635077 31 H 4.835393 7.872396 7.793634 2.160083 3.054594 32 H 5.960603 5.848566 6.440217 3.890661 2.780323 33 H 2.131046 8.285073 6.835064 4.555216 6.004664 34 H 1.081695 9.330267 8.251218 6.567419 8.153042 26 27 28 29 30 26 H 0.000000 27 H 7.042129 0.000000 28 H 5.531154 1.794269 0.000000 29 H 5.283569 5.039333 4.604750 0.000000 30 H 6.785685 2.515870 3.052957 2.968491 0.000000 31 H 4.486664 4.895586 4.513074 2.876545 3.869241 32 H 4.952334 2.827568 2.529997 3.872555 3.057688 33 H 4.773666 6.677977 5.793377 2.123520 4.851665 34 H 4.220899 8.493870 7.227759 4.489630 7.077278 31 32 33 34 31 H 0.000000 32 H 2.374517 0.000000 33 H 4.236361 5.418323 0.000000 34 H 5.796483 6.990464 2.488956 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.053307 -1.092164 0.035802 2 8 0 -2.754245 -0.271382 0.509229 3 8 0 -4.447151 -1.817793 1.415964 4 8 0 -3.376411 -2.235365 -0.900780 5 8 0 1.171309 3.411585 0.946261 6 8 0 -0.769129 3.459514 -0.852309 7 8 0 0.088694 0.306671 0.688657 8 8 0 -5.171951 -0.373772 -0.601021 9 8 0 1.965634 0.236805 -1.784916 10 8 0 5.144824 -2.779842 -0.482541 11 7 0 2.409970 0.067518 0.473681 12 7 0 3.552041 -1.251217 -1.081693 13 6 0 -2.017697 0.507615 -0.459213 14 6 0 1.325324 0.981857 0.831123 15 6 0 -0.905645 1.241885 0.249744 16 6 0 1.234435 2.310394 0.028890 17 6 0 -0.140981 2.217307 -0.671730 18 6 0 2.586774 -0.285516 -0.873400 19 6 0 4.332343 -1.943930 -0.128318 20 6 0 3.108763 -0.586039 1.474260 21 6 0 4.037908 -1.534753 1.238749 22 1 0 -4.005029 -2.509101 -1.589767 23 1 0 -3.673477 -2.197828 1.865771 24 1 0 1.996500 3.913296 0.893876 25 1 0 -0.503042 3.997226 -0.083620 26 1 0 3.699504 -1.506634 -2.052276 27 1 0 -2.687335 1.237815 -0.926278 28 1 0 -1.600150 -0.158753 -1.221282 29 1 0 1.497569 1.249489 1.881090 30 1 0 -1.316803 1.792983 1.109166 31 1 0 2.053205 2.435094 -0.680183 32 1 0 -0.004217 1.756496 -1.652218 33 1 0 2.855084 -0.269529 2.480318 34 1 0 4.573790 -2.016490 2.045486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3999833 0.1483128 0.1220670 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1971.8133525671 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73088506 A.U. after 10 cycles Convg = 0.6377D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000883130 RMS 0.000180101 Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+00 RLast= 5.18D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00233 0.00304 0.00434 0.00819 Eigenvalues --- 0.01603 0.02046 0.02360 0.02485 0.02604 Eigenvalues --- 0.02669 0.02674 0.02812 0.02828 0.02849 Eigenvalues --- 0.03225 0.03629 0.03956 0.04299 0.04596 Eigenvalues --- 0.04794 0.05189 0.05297 0.05412 0.05508 Eigenvalues --- 0.05752 0.05849 0.06129 0.06190 0.06794 Eigenvalues --- 0.07388 0.08025 0.08815 0.10609 0.11587 Eigenvalues --- 0.13784 0.13921 0.14147 0.14398 0.14725 Eigenvalues --- 0.15857 0.15987 0.16004 0.16013 0.16060 Eigenvalues --- 0.16316 0.17010 0.17616 0.19212 0.19856 Eigenvalues --- 0.20702 0.21456 0.22070 0.22156 0.22431 Eigenvalues --- 0.23042 0.24138 0.24498 0.25007 0.25351 Eigenvalues --- 0.25690 0.27545 0.28198 0.31792 0.33630 Eigenvalues --- 0.33927 0.33981 0.34244 0.34275 0.34874 Eigenvalues --- 0.36776 0.37568 0.39007 0.41321 0.43712 Eigenvalues --- 0.45024 0.46383 0.48454 0.49320 0.51110 Eigenvalues --- 0.51351 0.51438 0.52515 0.53274 0.57329 Eigenvalues --- 0.60665 0.61059 0.61857 0.68408 0.77141 Eigenvalues --- 0.78785 0.92337 0.93984 0.95991 0.99725 Eigenvalues --- 1.019851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.334 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 4.18149 -2.85276 -0.83888 0.58654 -0.07639 Cosine: 0.546 > 0.500 Length: 1.818 GDIIS step was calculated using 5 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04045982 RMS(Int)= 0.00177074 Iteration 2 RMS(Cart)= 0.00196513 RMS(Int)= 0.00005765 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00005740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005740 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03851 -0.00058 0.00234 -0.00007 0.00228 3.04079 R2 3.03917 -0.00013 0.00366 0.00025 0.00392 3.04309 R3 3.07177 0.00057 0.00515 0.00083 0.00597 3.07774 R4 2.78566 -0.00040 -0.00119 -0.00029 -0.00148 2.78418 R5 2.73013 0.00011 0.00261 0.00028 0.00289 2.73302 R6 1.83734 -0.00050 -0.00155 -0.00048 -0.00203 1.83531 R7 1.83682 -0.00034 -0.00149 -0.00042 -0.00191 1.83492 R8 2.71107 -0.00013 -0.00052 0.00152 0.00100 2.71207 R9 1.82767 0.00000 0.00003 -0.00022 -0.00019 1.82747 R10 2.65253 -0.00031 0.00012 -0.00101 -0.00089 2.65164 R11 1.84267 0.00010 0.00069 0.00017 0.00086 1.84353 R12 2.67610 0.00010 0.00196 0.00078 0.00279 2.67888 R13 2.70962 0.00018 0.00130 -0.00009 0.00126 2.71088 R14 2.30631 0.00010 0.00093 0.00011 0.00104 2.30735 R15 2.30233 0.00007 0.00062 0.00018 0.00079 2.30312 R16 2.76458 0.00045 -0.00009 -0.00145 -0.00154 2.76305 R17 2.65271 0.00034 0.00119 0.00011 0.00131 2.65401 R18 2.61617 -0.00011 -0.00119 -0.00026 -0.00145 2.61472 R19 2.61008 -0.00050 -0.00313 -0.00100 -0.00413 2.60595 R20 2.67090 -0.00016 0.00014 -0.00006 0.00008 2.67098 R21 1.91695 -0.00005 -0.00081 -0.00027 -0.00108 1.91587 R22 2.85244 -0.00007 -0.00015 -0.00085 -0.00100 2.85144 R23 2.06988 0.00001 -0.00021 0.00023 0.00002 2.06990 R24 2.06935 -0.00003 -0.00011 -0.00025 -0.00036 2.06898 R25 2.93781 -0.00003 -0.00092 -0.00080 -0.00174 2.93607 R26 2.07330 -0.00006 -0.00034 -0.00027 -0.00061 2.07270 R27 2.91856 -0.00016 -0.00043 -0.00063 -0.00107 2.91749 R28 2.07987 0.00003 0.00035 0.00017 0.00051 2.08039 R29 2.92224 -0.00002 0.00047 -0.00014 0.00027 2.92251 R30 2.06034 -0.00026 -0.00145 -0.00035 -0.00180 2.05854 R31 2.06353 0.00000 0.00032 0.00027 0.00058 2.06412 R32 2.75342 -0.00064 -0.00389 -0.00114 -0.00503 2.74839 R33 2.54856 0.00006 0.00082 0.00026 0.00108 2.54964 R34 2.04988 -0.00006 -0.00072 -0.00039 -0.00110 2.04878 R35 2.04411 -0.00004 -0.00075 -0.00031 -0.00106 2.04304 A1 1.74720 0.00001 -0.00084 -0.00020 -0.00104 1.74616 A2 1.76422 0.00012 0.00250 0.00012 0.00262 1.76683 A3 2.08464 -0.00003 -0.00040 0.00021 -0.00019 2.08445 A4 1.85367 -0.00015 -0.00207 -0.00012 -0.00220 1.85148 A5 1.98754 0.00007 0.00092 0.00045 0.00137 1.98890 A6 1.99307 -0.00002 -0.00026 -0.00048 -0.00074 1.99233 A7 2.08262 -0.00006 -0.00419 0.00018 -0.00402 2.07860 A8 1.95898 -0.00024 -0.00445 -0.00080 -0.00525 1.95373 A9 1.91470 -0.00024 -0.00459 -0.00033 -0.00493 1.90977 A10 1.90287 -0.00013 -0.00253 -0.00073 -0.00325 1.89961 A11 1.83846 0.00010 0.00088 -0.00340 -0.00252 1.83594 A12 1.90222 0.00004 -0.00093 -0.00120 -0.00164 1.90058 A13 2.07719 0.00088 0.00417 -0.00102 0.00313 2.08032 A14 2.08598 -0.00065 -0.00409 0.00056 -0.00354 2.08243 A15 2.10745 -0.00024 -0.00080 -0.00005 -0.00085 2.10660 A16 2.24821 0.00015 0.00056 -0.00010 0.00046 2.24867 A17 2.00637 -0.00004 0.00059 0.00042 0.00101 2.00738 A18 2.02833 -0.00011 -0.00112 -0.00032 -0.00145 2.02688 A19 1.89975 -0.00003 -0.00092 -0.00009 -0.00101 1.89874 A20 1.91093 0.00004 0.00070 0.00034 0.00104 1.91197 A21 1.91004 -0.00003 -0.00130 -0.00040 -0.00169 1.90835 A22 1.90328 -0.00003 -0.00178 -0.00065 -0.00243 1.90085 A23 1.91980 0.00008 0.00420 0.00059 0.00479 1.92459 A24 1.91988 -0.00003 -0.00091 0.00020 -0.00071 1.91917 A25 1.90167 -0.00019 -0.00240 -0.00100 -0.00348 1.89819 A26 1.88019 -0.00012 -0.00073 0.00003 -0.00046 1.87972 A27 1.92802 0.00012 0.00098 0.00103 0.00194 1.92996 A28 2.03909 0.00055 0.00455 -0.00050 0.00394 2.04304 A29 1.84407 -0.00014 0.00281 0.00099 0.00385 1.84791 A30 1.86979 -0.00022 -0.00523 -0.00040 -0.00566 1.86413 A31 1.91494 0.00022 0.00389 -0.00046 0.00335 1.91829 A32 1.82474 0.00002 -0.00131 -0.00055 -0.00165 1.82309 A33 1.92476 -0.00018 -0.00484 0.00178 -0.00310 1.92165 A34 1.97334 -0.00016 0.00154 -0.00016 0.00123 1.97457 A35 1.91251 -0.00004 -0.00235 -0.00072 -0.00302 1.90949 A36 1.91199 0.00012 0.00296 0.00022 0.00319 1.91518 A37 1.90556 -0.00014 -0.00685 -0.00143 -0.00830 1.89726 A38 1.87212 -0.00007 0.00173 0.00391 0.00561 1.87773 A39 1.94027 0.00014 0.00164 0.00025 0.00192 1.94219 A40 1.80735 0.00013 0.00019 -0.00014 0.00020 1.80756 A41 1.97082 0.00006 0.00384 -0.00099 0.00278 1.97360 A42 1.96078 -0.00014 -0.00093 -0.00141 -0.00239 1.95838 A43 1.99777 -0.00004 0.00210 -0.00103 0.00098 1.99875 A44 1.98564 -0.00009 -0.00286 -0.00243 -0.00534 1.98030 A45 1.89019 -0.00002 -0.00088 -0.00011 -0.00095 1.88924 A46 1.78040 -0.00001 0.00082 0.00025 0.00124 1.78164 A47 1.90839 0.00007 -0.00082 0.00179 0.00095 1.90934 A48 1.89739 0.00009 0.00179 0.00182 0.00355 1.90094 A49 2.14716 0.00028 -0.00019 -0.00038 -0.00057 2.14659 A50 2.14394 -0.00025 0.00049 0.00038 0.00087 2.14481 A51 1.99169 -0.00002 -0.00018 0.00006 -0.00012 1.99158 A52 2.10403 -0.00015 -0.00168 -0.00057 -0.00225 2.10178 A53 2.21458 0.00011 0.00110 0.00026 0.00136 2.21594 A54 1.96457 0.00004 0.00058 0.00031 0.00088 1.96546 A55 2.15751 0.00006 0.00054 -0.00020 0.00035 2.15786 A56 1.99822 -0.00008 0.00094 0.00020 0.00113 1.99935 A57 2.12743 0.00002 -0.00151 0.00001 -0.00150 2.12593 A58 2.09510 0.00002 -0.00053 -0.00003 -0.00056 2.09455 A59 2.06528 0.00005 0.00163 0.00046 0.00209 2.06736 A60 2.12276 -0.00006 -0.00108 -0.00042 -0.00151 2.12125 D1 3.09626 -0.00025 -0.01693 -0.01327 -0.03020 3.06606 D2 1.19570 -0.00012 -0.01516 -0.01312 -0.02828 1.16742 D3 -1.00628 -0.00017 -0.01666 -0.01272 -0.02938 -1.03566 D4 -0.78281 0.00003 0.00711 0.00463 0.01174 -0.77107 D5 1.04598 0.00011 0.00896 0.00466 0.01362 1.05959 D6 -3.02863 0.00001 0.00767 0.00425 0.01192 -3.01671 D7 -2.64016 0.00002 0.00929 0.00384 0.01313 -2.62703 D8 1.82661 0.00001 0.00990 0.00404 0.01394 1.84055 D9 -0.37863 0.00006 0.01048 0.00389 0.01437 -0.36425 D10 3.08122 -0.00015 -0.01838 -0.01293 -0.03130 3.04991 D11 1.00218 -0.00012 -0.01608 -0.01229 -0.02837 0.97381 D12 -1.10337 -0.00009 -0.01459 -0.01250 -0.02709 -1.13046 D13 1.93047 0.00026 0.08797 0.06911 0.15702 2.08749 D14 -2.40512 0.00031 0.08583 0.07022 0.15609 -2.24903 D15 -0.25523 0.00018 0.08685 0.07123 0.15808 -0.09714 D16 1.46065 0.00006 -0.01138 -0.00233 -0.01364 1.44701 D17 -0.57707 0.00016 -0.01188 -0.00014 -0.01208 -0.58915 D18 -2.68873 0.00011 -0.01166 -0.00079 -0.01246 -2.70118 D19 -2.54794 -0.00035 -0.00783 -0.00351 -0.01138 -2.55933 D20 -0.32002 0.00012 -0.00422 -0.00479 -0.00909 -0.32912 D21 1.71685 -0.00015 -0.01038 -0.00470 -0.01509 1.70176 D22 2.72151 -0.00015 0.00544 0.00295 0.00845 2.72996 D23 0.60038 -0.00010 0.00233 0.00371 0.00619 0.60657 D24 -1.45344 -0.00017 0.00196 0.00289 0.00487 -1.44857 D25 1.24587 -0.00006 0.00873 -0.00234 0.00647 1.25234 D26 -0.88888 -0.00014 0.00832 -0.00119 0.00707 -0.88181 D27 -2.96557 -0.00009 0.01019 -0.00110 0.00907 -2.95651 D28 -1.72739 0.00001 0.01363 0.00102 0.01474 -1.71265 D29 2.42105 -0.00007 0.01323 0.00217 0.01534 2.43639 D30 0.34435 -0.00002 0.01510 0.00226 0.01733 0.36169 D31 0.13381 -0.00010 0.00399 0.00044 0.00444 0.13825 D32 -3.03682 0.00018 0.00932 0.00280 0.01213 -3.02468 D33 3.10493 -0.00021 -0.00130 -0.00291 -0.00420 3.10073 D34 -0.06569 0.00007 0.00403 -0.00054 0.00349 -0.06220 D35 3.03228 0.00001 -0.00532 -0.00427 -0.00957 3.02271 D36 -0.11612 -0.00002 -0.01043 -0.00264 -0.01306 -0.12918 D37 0.06200 -0.00002 -0.00081 -0.00075 -0.00156 0.06044 D38 -3.08640 -0.00006 -0.00592 0.00088 -0.00505 -3.09145 D39 -3.12970 0.00020 0.00204 0.00236 0.00441 -3.12529 D40 0.04087 -0.00009 -0.00326 0.00001 -0.00325 0.03762 D41 -0.01465 0.00021 0.00354 0.00207 0.00562 -0.00903 D42 -3.12727 -0.00008 -0.00176 -0.00028 -0.00204 -3.12931 D43 3.13546 -0.00002 0.00126 -0.00373 -0.00246 3.13300 D44 -0.00657 0.00006 -0.00073 0.00156 0.00084 -0.00573 D45 0.02069 -0.00003 -0.00027 -0.00344 -0.00371 0.01698 D46 -3.12134 0.00005 -0.00226 0.00185 -0.00041 -3.12175 D47 1.21261 -0.00007 -0.00553 0.00458 -0.00103 1.21158 D48 -3.04122 0.00001 -0.00370 0.00350 -0.00014 -3.04135 D49 -0.90302 0.00003 -0.00053 0.00314 0.00262 -0.90041 D50 -2.98676 -0.00005 -0.00627 0.00456 -0.00178 -2.98854 D51 -0.95740 0.00002 -0.00444 0.00348 -0.00089 -0.95829 D52 1.18079 0.00005 -0.00127 0.00312 0.00186 1.18265 D53 -0.87995 -0.00006 -0.00591 0.00476 -0.00123 -0.88117 D54 1.14942 0.00002 -0.00409 0.00368 -0.00034 1.14908 D55 -2.99558 0.00004 -0.00091 0.00332 0.00242 -2.99316 D56 1.90116 -0.00012 0.00335 0.00768 0.01106 1.91222 D57 -0.08889 -0.00005 0.00417 0.00389 0.00805 -0.08084 D58 -2.21418 -0.00000 0.00308 0.00623 0.00931 -2.20487 D59 -2.23615 -0.00009 0.00283 0.00602 0.00886 -2.22729 D60 2.05698 -0.00002 0.00365 0.00223 0.00586 2.06284 D61 -0.06831 0.00003 0.00255 0.00457 0.00712 -0.06119 D62 -0.17334 -0.00009 0.00539 0.00667 0.01204 -0.16130 D63 -2.16340 -0.00002 0.00621 0.00288 0.00903 -2.15436 D64 1.99450 0.00003 0.00512 0.00522 0.01029 2.00479 D65 -2.77625 0.00022 0.00188 0.00201 0.00386 -2.77239 D66 -0.62370 0.00009 0.00008 -0.00137 -0.00132 -0.62502 D67 1.38306 0.00022 0.00218 0.00152 0.00370 1.38676 D68 1.42478 0.00002 -0.00282 0.00300 0.00019 1.42496 D69 -2.70586 -0.00011 -0.00462 -0.00038 -0.00499 -2.71085 D70 -0.69909 0.00002 -0.00252 0.00251 0.00002 -0.69907 D71 -0.71371 0.00009 -0.00302 0.00389 0.00089 -0.71282 D72 1.43884 -0.00004 -0.00482 0.00051 -0.00429 1.43455 D73 -2.83758 0.00009 -0.00272 0.00340 0.00072 -2.83686 D74 0.56882 0.00004 0.00630 -0.00382 0.00249 0.57131 D75 -1.59191 0.00014 0.00476 -0.00139 0.00339 -1.58852 D76 2.67645 0.00002 0.00458 -0.00425 0.00030 2.67675 D77 2.58281 -0.00009 -0.00061 -0.00387 -0.00445 2.57836 D78 0.42208 0.00002 -0.00215 -0.00145 -0.00355 0.41853 D79 -1.59275 -0.00010 -0.00234 -0.00431 -0.00664 -1.59938 D80 -1.56838 0.00000 0.00365 -0.00592 -0.00225 -1.57063 D81 2.55407 0.00010 0.00211 -0.00350 -0.00135 2.55272 D82 0.53925 -0.00001 0.00192 -0.00636 -0.00444 0.53481 D83 3.13715 0.00008 0.00202 0.00298 0.00500 -3.14104 D84 -0.01462 0.00009 0.00387 0.00372 0.00759 -0.00703 D85 -0.00397 -0.00001 0.00416 -0.00272 0.00144 -0.00254 D86 3.12744 0.00000 0.00601 -0.00198 0.00403 3.13147 D87 -0.02385 -0.00002 -0.00364 0.00251 -0.00113 -0.02499 D88 3.12826 -0.00003 -0.00557 0.00174 -0.00383 3.12443 D89 3.12503 0.00002 0.00184 0.00076 0.00259 3.12763 D90 -0.00604 0.00001 -0.00009 -0.00001 -0.00010 -0.00614 Item Value Threshold Converged? Maximum Force 0.000883 0.002500 YES RMS Force 0.000180 0.001667 YES Maximum Displacement 0.264599 0.010000 NO RMS Displacement 0.040414 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609116 0.000000 3 O 1.610332 2.467103 0.000000 4 O 1.628671 2.502554 2.588197 0.000000 5 O 6.954497 5.402107 7.696692 7.497134 0.000000 6 O 5.671088 4.441855 6.828104 6.238580 2.647914 7 O 4.434875 2.909150 5.063618 4.626955 3.298318 8 O 1.473326 2.662654 2.586600 2.605160 7.524505 9 O 6.481233 5.303551 7.480027 6.020405 4.261925 10 O 9.385967 8.332376 9.789676 8.622642 7.493405 11 N 6.605918 5.178830 7.172430 6.446360 3.589060 12 N 7.725149 6.581939 8.391089 7.077162 5.611919 13 C 2.635172 1.446250 3.851352 3.078796 4.539900 14 C 5.832647 4.281930 6.444773 6.002951 2.429789 15 C 3.922704 2.402973 4.826444 4.424957 3.086901 16 C 6.291347 4.776896 7.162172 6.560523 1.435163 17 C 5.170190 3.797585 6.262387 5.503427 2.406783 18 C 6.793497 5.534120 7.563215 6.349753 4.353729 19 C 8.452922 7.299005 8.888490 7.829294 6.307579 20 C 7.332242 5.935872 7.633564 7.169297 4.465088 21 C 8.203093 6.929488 8.459674 7.822253 5.719546 22 H 2.155718 3.313010 3.120349 0.970996 8.263855 23 H 2.169132 2.520916 0.971205 2.785453 7.476894 24 H 7.884846 6.341257 8.655188 8.369072 0.967058 25 H 6.182673 4.852975 7.182264 6.885147 2.051596 26 H 8.085254 7.063888 8.856971 7.283574 6.290703 27 H 2.854079 2.086028 4.237806 3.496433 4.809385 28 H 2.919040 2.083066 4.212817 2.740688 5.022121 29 H 6.306011 4.715703 6.706381 6.656642 2.359404 30 H 4.104679 2.581534 4.792192 4.951227 2.976905 31 H 7.092912 5.643482 8.046162 7.182691 2.093100 32 H 5.234681 4.045783 6.476563 5.271471 3.303829 33 H 7.375423 5.926814 7.516180 7.422870 4.317418 34 H 8.909158 7.662403 9.002619 8.554927 6.492430 6 7 8 9 10 6 O 0.000000 7 O 3.610968 0.000000 8 O 5.823938 5.468083 0.000000 9 O 4.346166 3.116378 7.338031 0.000000 10 O 8.613332 6.022747 10.637304 4.569905 0.000000 11 N 4.834727 2.341056 7.696326 2.308841 4.060955 12 N 6.407833 4.183220 8.840137 2.284974 2.286429 13 C 3.230107 2.410181 3.287687 4.241153 7.879239 14 C 3.650296 1.417605 6.794485 2.798336 5.516260 15 C 2.480037 1.434535 4.631952 3.680851 7.295126 16 C 2.467531 2.400602 6.970547 2.852435 6.446979 17 C 1.403189 2.355236 5.655898 3.116981 7.283596 18 C 5.040029 3.008365 7.823128 1.220999 3.591552 19 C 7.473040 4.858873 9.684660 3.618880 1.218757 20 C 6.063436 3.232896 8.545981 3.550151 3.574912 21 C 7.240840 4.377269 9.479006 4.071045 2.394226 22 H 6.784549 5.507756 2.621079 6.654435 9.325683 23 H 6.917290 4.663938 3.412273 7.142393 9.080439 24 H 3.206872 4.119417 8.430935 4.546558 7.606115 25 H 0.975552 3.807949 6.375424 4.821782 8.834432 26 H 6.804875 4.878344 9.137767 2.473033 2.481165 27 H 2.935703 3.345075 2.976815 4.873039 8.817431 28 H 3.734078 2.600056 3.667687 3.676660 7.284544 29 H 4.167212 2.075010 7.283285 3.834475 5.927841 30 H 2.634661 2.086974 4.705246 4.661837 8.060102 31 H 3.001405 3.201269 7.756243 2.453818 6.085175 32 H 2.030212 2.756145 5.704643 2.521006 6.980041 33 H 6.166519 3.334293 8.586485 4.386581 4.505958 34 H 8.177682 5.212248 10.235578 5.152080 2.702410 11 12 13 14 15 11 N 0.000000 12 N 2.335881 0.000000 13 C 4.554268 5.886297 0.000000 14 C 1.462142 3.686768 3.618735 0.000000 15 C 3.525802 5.281162 1.508916 2.320480 0.000000 16 C 2.572660 4.397327 3.752232 1.553700 2.403052 17 C 3.531236 5.093650 2.547726 2.435755 1.543868 18 C 1.404443 1.379010 4.712205 2.472562 3.985009 19 C 2.845211 1.413424 6.815859 4.300426 6.137079 20 C 1.383651 2.676103 5.581470 2.456295 4.568107 21 C 2.408945 2.386167 6.606599 3.719671 5.745971 22 H 7.290245 7.777866 3.764652 6.861665 5.198178 23 H 6.624134 7.824794 3.919250 6.010656 4.698440 24 H 3.956747 5.795669 5.415032 3.062255 3.989785 25 H 4.917150 6.712829 3.815245 3.631781 2.796562 26 H 3.242494 1.013834 6.286264 4.487714 5.843683 27 H 5.421249 6.735994 1.095346 4.389138 2.132584 28 H 4.379798 5.293326 1.094860 3.764901 2.149486 29 H 2.053871 4.388473 4.285271 1.096823 2.898774 30 H 4.150424 6.143013 2.143047 2.773355 1.100893 31 H 2.663688 4.010552 4.509511 2.219808 3.321602 32 H 3.646661 4.714600 2.654373 2.927202 2.167194 33 H 2.082466 3.757583 5.733578 2.570434 4.613722 34 H 3.389302 3.376544 7.477600 4.579499 6.608727 16 17 18 19 20 16 C 0.000000 17 C 1.546524 0.000000 18 C 3.066849 3.720398 0.000000 19 C 5.271387 6.140243 2.518764 0.000000 20 C 3.743525 4.797699 2.423046 2.428662 0.000000 21 C 4.916286 5.934737 2.850136 1.454386 1.349212 22 H 7.311283 6.156649 7.083291 8.585318 8.060046 23 H 6.909908 6.190748 7.081197 8.202698 6.949267 24 H 1.972625 3.099862 4.629467 6.468024 4.770297 25 H 2.419047 1.907373 5.345138 7.661085 6.028547 26 H 5.004201 5.539526 2.027780 2.070724 3.689794 27 H 4.175673 2.738810 5.513216 7.753394 6.527530 28 H 3.970466 2.846199 4.236959 6.305047 5.450665 29 H 2.145342 3.176637 3.338851 4.719682 2.477819 30 H 2.819427 2.177875 4.852311 6.872382 5.019395 31 H 1.089331 2.202690 2.782398 4.984430 3.871150 32 H 2.163342 1.092283 3.413099 5.919430 5.004782 33 H 3.911920 5.005238 3.364243 3.430386 1.084166 34 H 5.830456 6.894034 3.931198 2.186842 2.124905 21 22 23 24 25 21 C 0.000000 22 H 8.673770 0.000000 23 H 7.716924 3.493528 0.000000 24 H 5.930479 9.119531 8.424320 0.000000 25 H 7.272208 7.493435 7.224252 2.590867 0.000000 26 H 3.305585 7.888808 8.342237 6.436574 7.211264 27 H 7.585661 3.967213 4.527733 5.645098 3.609663 28 H 6.311270 3.376165 4.210142 5.817899 4.443997 29 H 3.825782 7.558130 6.219229 2.965563 3.901647 30 H 6.287274 5.730584 4.703532 3.937922 2.627794 31 H 4.853830 7.884031 7.783713 2.147144 3.052715 32 H 5.974279 5.834029 6.424889 3.841286 2.780762 33 H 2.130191 8.356596 6.809176 4.668197 5.986905 34 H 1.081133 9.424112 8.195361 6.680345 8.142590 26 27 28 29 30 26 H 0.000000 27 H 7.067139 0.000000 28 H 5.561425 1.793674 0.000000 29 H 5.284494 5.031063 4.613703 0.000000 30 H 6.788114 2.511770 3.053364 2.954658 0.000000 31 H 4.496619 4.893417 4.520014 2.876079 3.868782 32 H 4.978724 2.828389 2.535752 3.872701 3.059884 33 H 4.770782 6.665789 5.797292 2.125801 4.828855 34 H 4.218350 8.483369 7.230500 4.490007 7.052354 31 32 33 34 31 H 0.000000 32 H 2.374560 0.000000 33 H 4.248016 5.423626 0.000000 34 H 5.814963 7.001462 2.486150 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.066815 -1.085712 0.040462 2 8 0 -2.742866 -0.299909 0.508359 3 8 0 -4.416322 -1.879914 1.397022 4 8 0 -3.437304 -2.189025 -0.978843 5 8 0 1.166961 3.400008 0.962927 6 8 0 -0.781028 3.453835 -0.829805 7 8 0 0.100501 0.292132 0.675396 8 8 0 -5.199871 -0.326968 -0.517372 9 8 0 2.002735 0.258151 -1.792835 10 8 0 5.150187 -2.781916 -0.475424 11 7 0 2.422309 0.073966 0.470079 12 7 0 3.575060 -1.238931 -1.080342 13 6 0 -2.016461 0.492423 -0.459207 14 6 0 1.331042 0.979628 0.826131 15 6 0 -0.903261 1.224245 0.249349 16 6 0 1.229117 2.310472 0.030864 17 6 0 -0.148187 2.212262 -0.665646 18 6 0 2.614740 -0.270188 -0.877878 19 6 0 4.341090 -1.941540 -0.122581 20 6 0 3.106934 -0.589130 1.473116 21 6 0 4.035113 -1.540567 1.241545 22 1 0 -4.092314 -2.409151 -1.661001 23 1 0 -3.626343 -2.277096 1.798792 24 1 0 1.922585 3.984169 0.811307 25 1 0 -0.521114 3.978414 -0.049444 26 1 0 3.733099 -1.489901 -2.049825 27 1 0 -2.691382 1.226276 -0.912776 28 1 0 -1.606100 -0.165671 -1.232016 29 1 0 1.495698 1.249586 1.876384 30 1 0 -1.313706 1.761660 1.118076 31 1 0 2.042056 2.445549 -0.681544 32 1 0 -0.014758 1.763302 -1.652416 33 1 0 2.846928 -0.277130 2.478336 34 1 0 4.561282 -2.026341 2.051494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4011042 0.1475409 0.1216256 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1970.5805822556 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73100110 A.U. after 12 cycles Convg = 0.6187D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001425489 RMS 0.000266431 Step number 18 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 2.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00235 0.00300 0.00369 0.00827 Eigenvalues --- 0.01641 0.02056 0.02388 0.02492 0.02607 Eigenvalues --- 0.02670 0.02679 0.02814 0.02840 0.02855 Eigenvalues --- 0.03231 0.03633 0.03944 0.04297 0.04593 Eigenvalues --- 0.04869 0.05192 0.05280 0.05413 0.05508 Eigenvalues --- 0.05752 0.05843 0.06134 0.06197 0.06786 Eigenvalues --- 0.07479 0.08092 0.08939 0.10644 0.11594 Eigenvalues --- 0.13822 0.13897 0.14139 0.14408 0.14744 Eigenvalues --- 0.15868 0.15987 0.16009 0.16045 0.16082 Eigenvalues --- 0.16589 0.17038 0.17795 0.19206 0.19891 Eigenvalues --- 0.20698 0.21513 0.22071 0.22248 0.22447 Eigenvalues --- 0.23054 0.24469 0.24753 0.24995 0.25487 Eigenvalues --- 0.25801 0.27531 0.28206 0.32198 0.33634 Eigenvalues --- 0.33960 0.33998 0.34255 0.34274 0.34906 Eigenvalues --- 0.36745 0.37573 0.39093 0.41352 0.43673 Eigenvalues --- 0.44992 0.46241 0.48454 0.49281 0.51110 Eigenvalues --- 0.51356 0.51584 0.52520 0.55810 0.57599 Eigenvalues --- 0.60766 0.61079 0.64018 0.70231 0.77137 Eigenvalues --- 0.89736 0.92336 0.93989 0.96612 0.99998 Eigenvalues --- 1.043931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.048 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05980 0.96562 -0.96307 -0.16983 0.24260 DIIS coeff's: -0.06983 -0.03099 -0.05612 0.04497 -0.02315 Cosine: 0.973 > 0.500 Length: 0.939 GDIIS step was calculated using 10 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02361185 RMS(Int)= 0.00078566 Iteration 2 RMS(Cart)= 0.00083665 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04079 -0.00117 0.00105 -0.00042 0.00064 3.04143 R2 3.04309 -0.00143 0.00130 -0.00030 0.00101 3.04409 R3 3.07774 -0.00125 0.00173 0.00018 0.00191 3.07965 R4 2.78418 0.00054 -0.00036 -0.00010 -0.00046 2.78372 R5 2.73302 -0.00039 0.00094 -0.00001 0.00094 2.73395 R6 1.83531 0.00064 -0.00044 -0.00022 -0.00066 1.83466 R7 1.83492 0.00074 -0.00044 -0.00014 -0.00058 1.83433 R8 2.71207 0.00042 0.00035 0.00079 0.00114 2.71320 R9 1.82747 0.00007 -0.00004 -0.00003 -0.00007 1.82741 R10 2.65164 0.00017 0.00004 0.00006 0.00010 2.65174 R11 1.84353 -0.00010 0.00034 0.00027 0.00061 1.84413 R12 2.67888 -0.00037 0.00099 0.00025 0.00126 2.68014 R13 2.71088 -0.00029 0.00045 -0.00045 0.00001 2.71088 R14 2.30735 -0.00034 0.00027 0.00007 0.00034 2.30769 R15 2.30312 -0.00024 0.00019 0.00006 0.00025 2.30337 R16 2.76305 0.00001 -0.00049 -0.00091 -0.00140 2.76165 R17 2.65401 -0.00004 0.00038 0.00020 0.00057 2.65458 R18 2.61472 0.00040 -0.00035 -0.00015 -0.00049 2.61423 R19 2.60595 0.00075 -0.00104 -0.00040 -0.00144 2.60451 R20 2.67098 0.00021 0.00012 -0.00001 0.00011 2.67110 R21 1.91587 0.00044 -0.00027 -0.00004 -0.00032 1.91555 R22 2.85144 0.00008 -0.00014 -0.00007 -0.00022 2.85122 R23 2.06990 0.00007 -0.00005 0.00017 0.00012 2.07002 R24 2.06898 -0.00002 -0.00003 -0.00020 -0.00024 2.06875 R25 2.93607 -0.00017 -0.00032 -0.00127 -0.00159 2.93447 R26 2.07270 0.00003 -0.00016 0.00001 -0.00015 2.07255 R27 2.91749 -0.00007 0.00005 -0.00044 -0.00040 2.91709 R28 2.08039 -0.00009 0.00014 0.00017 0.00031 2.08070 R29 2.92251 0.00056 -0.00001 0.00127 0.00125 2.92376 R30 2.05854 0.00013 -0.00051 -0.00027 -0.00078 2.05776 R31 2.06412 -0.00003 0.00002 0.00009 0.00011 2.06423 R32 2.74839 0.00084 -0.00121 -0.00043 -0.00163 2.74676 R33 2.54964 -0.00015 0.00026 0.00009 0.00035 2.54999 R34 2.04878 0.00031 -0.00026 -0.00010 -0.00036 2.04841 R35 2.04304 0.00034 -0.00026 -0.00007 -0.00033 2.04272 A1 1.74616 -0.00003 -0.00049 -0.00023 -0.00072 1.74544 A2 1.76683 -0.00028 0.00095 -0.00024 0.00071 1.76754 A3 2.08445 0.00019 -0.00009 0.00060 0.00051 2.08496 A4 1.85148 0.00017 -0.00050 0.00009 -0.00041 1.85107 A5 1.98890 -0.00002 0.00040 0.00025 0.00065 1.98955 A6 1.99233 -0.00005 -0.00030 -0.00050 -0.00080 1.99152 A7 2.07860 0.00056 -0.00140 0.00057 -0.00083 2.07777 A8 1.95373 0.00019 -0.00140 -0.00032 -0.00172 1.95201 A9 1.90977 0.00025 -0.00147 0.00018 -0.00129 1.90849 A10 1.89961 0.00003 -0.00071 -0.00173 -0.00244 1.89717 A11 1.83594 -0.00015 -0.00113 -0.00004 -0.00117 1.83477 A12 1.90058 0.00010 -0.00090 -0.00043 -0.00134 1.89924 A13 2.08032 -0.00054 0.00114 -0.00075 0.00038 2.08070 A14 2.08243 0.00039 -0.00120 0.00039 -0.00081 2.08163 A15 2.10660 0.00016 -0.00024 0.00016 -0.00009 2.10651 A16 2.24867 -0.00003 0.00015 -0.00011 0.00004 2.24871 A17 2.00738 -0.00001 0.00023 0.00030 0.00053 2.00791 A18 2.02688 0.00004 -0.00037 -0.00019 -0.00056 2.02632 A19 1.89874 0.00020 -0.00020 0.00035 0.00015 1.89889 A20 1.91197 -0.00013 0.00027 0.00010 0.00037 1.91234 A21 1.90835 0.00004 -0.00054 -0.00034 -0.00088 1.90747 A22 1.90085 0.00008 -0.00085 0.00013 -0.00073 1.90012 A23 1.92459 -0.00027 0.00162 -0.00043 0.00118 1.92578 A24 1.91917 0.00008 -0.00029 0.00021 -0.00009 1.91908 A25 1.89819 0.00019 -0.00092 -0.00062 -0.00155 1.89664 A26 1.87972 0.00009 -0.00030 0.00009 -0.00023 1.87949 A27 1.92996 -0.00006 0.00045 0.00088 0.00133 1.93129 A28 2.04304 -0.00039 0.00147 -0.00134 0.00013 2.04316 A29 1.84791 -0.00009 0.00106 0.00048 0.00154 1.84945 A30 1.86413 0.00026 -0.00171 0.00067 -0.00105 1.86308 A31 1.91829 -0.00023 0.00119 -0.00029 0.00091 1.91920 A32 1.82309 0.00012 -0.00093 0.00037 -0.00058 1.82251 A33 1.92165 0.00014 -0.00121 0.00069 -0.00052 1.92114 A34 1.97457 -0.00008 0.00084 -0.00027 0.00058 1.97515 A35 1.90949 0.00014 -0.00077 -0.00040 -0.00118 1.90831 A36 1.91518 -0.00009 0.00084 -0.00003 0.00081 1.91599 A37 1.89726 -0.00019 -0.00273 -0.00325 -0.00599 1.89128 A38 1.87773 0.00046 0.00121 0.00463 0.00583 1.88356 A39 1.94219 -0.00017 0.00003 -0.00010 -0.00009 1.94210 A40 1.80756 -0.00009 -0.00001 0.00053 0.00049 1.80804 A41 1.97360 -0.00001 0.00137 -0.00127 0.00012 1.97372 A42 1.95838 0.00002 0.00008 -0.00031 -0.00023 1.95816 A43 1.99875 -0.00026 0.00186 -0.00172 0.00016 1.99892 A44 1.98030 0.00044 -0.00105 -0.00074 -0.00177 1.97853 A45 1.88924 -0.00002 -0.00035 -0.00058 -0.00094 1.88831 A46 1.78164 -0.00024 -0.00005 0.00055 0.00045 1.78209 A47 1.90934 0.00016 -0.00046 0.00081 0.00035 1.90969 A48 1.90094 -0.00008 0.00002 0.00197 0.00199 1.90293 A49 2.14659 0.00000 -0.00011 -0.00022 -0.00032 2.14627 A50 2.14481 0.00004 0.00016 0.00026 0.00043 2.14524 A51 1.99158 -0.00004 -0.00007 0.00003 -0.00004 1.99154 A52 2.10178 0.00014 -0.00054 -0.00029 -0.00083 2.10096 A53 2.21594 0.00002 0.00033 0.00017 0.00050 2.21644 A54 1.96546 -0.00016 0.00021 0.00013 0.00034 1.96579 A55 2.15786 -0.00004 0.00017 -0.00031 -0.00014 2.15772 A56 1.99935 -0.00015 0.00037 -0.00014 0.00023 1.99958 A57 2.12593 0.00019 -0.00055 0.00045 -0.00011 2.12582 A58 2.09455 0.00011 -0.00020 0.00017 -0.00003 2.09451 A59 2.06736 -0.00013 0.00054 0.00011 0.00065 2.06801 A60 2.12125 0.00001 -0.00033 -0.00028 -0.00061 2.12064 D1 3.06606 0.00002 -0.00708 -0.01058 -0.01766 3.04840 D2 1.16742 -0.00009 -0.00666 -0.01055 -0.01721 1.15021 D3 -1.03566 0.00009 -0.00701 -0.01008 -0.01709 -1.05275 D4 -0.77107 0.00019 0.00432 0.00472 0.00904 -0.76203 D5 1.05959 -0.00007 0.00504 0.00441 0.00944 1.06904 D6 -3.01671 -0.00002 0.00454 0.00400 0.00854 -3.00817 D7 -2.62703 -0.00004 0.00643 0.00331 0.00974 -2.61729 D8 1.84055 0.00004 0.00677 0.00362 0.01038 1.85093 D9 -0.36425 -0.00003 0.00684 0.00357 0.01041 -0.35385 D10 3.04991 0.00008 -0.00810 -0.00895 -0.01705 3.03287 D11 0.97381 -0.00006 -0.00710 -0.00937 -0.01647 0.95734 D12 -1.13046 -0.00010 -0.00657 -0.00947 -0.01604 -1.14651 D13 2.08749 0.00013 0.04246 0.06582 0.10830 2.19579 D14 -2.24903 0.00017 0.04172 0.06715 0.10885 -2.14018 D15 -0.09714 0.00039 0.04264 0.06983 0.11246 0.01532 D16 1.44701 -0.00014 -0.01840 -0.00414 -0.02255 1.42446 D17 -0.58915 0.00004 -0.01889 -0.00309 -0.02197 -0.61112 D18 -2.70118 -0.00013 -0.01798 -0.00470 -0.02268 -2.72386 D19 -2.55933 0.00038 -0.00482 -0.00357 -0.00838 -2.56771 D20 -0.32912 0.00009 -0.00382 -0.00560 -0.00941 -0.33853 D21 1.70176 0.00042 -0.00581 -0.00427 -0.01008 1.69168 D22 2.72996 -0.00011 0.00488 0.00147 0.00635 2.73631 D23 0.60657 0.00004 0.00381 0.00172 0.00553 0.61209 D24 -1.44857 0.00002 0.00392 0.00122 0.00515 -1.44342 D25 1.25234 -0.00005 0.00294 0.00065 0.00359 1.25593 D26 -0.88181 -0.00005 0.00306 0.00201 0.00507 -0.87674 D27 -2.95651 -0.00007 0.00357 0.00162 0.00519 -2.95132 D28 -1.71265 -0.00007 0.00496 0.00189 0.00686 -1.70579 D29 2.43639 -0.00007 0.00508 0.00325 0.00834 2.44473 D30 0.36169 -0.00009 0.00560 0.00286 0.00846 0.37015 D31 0.13825 -0.00002 0.00231 -0.00069 0.00164 0.13989 D32 -3.02468 -0.00011 0.00250 0.00251 0.00502 -3.01966 D33 3.10073 0.00003 0.00017 -0.00192 -0.00175 3.09898 D34 -0.06220 -0.00006 0.00036 0.00128 0.00164 -0.06057 D35 3.02271 -0.00002 -0.00176 -0.00233 -0.00409 3.01862 D36 -0.12918 0.00002 -0.00342 -0.00208 -0.00550 -0.13468 D37 0.06044 0.00003 0.00016 -0.00098 -0.00082 0.05963 D38 -3.09145 0.00007 -0.00150 -0.00073 -0.00223 -3.09368 D39 -3.12529 -0.00002 0.00005 0.00281 0.00287 -3.12241 D40 0.03762 0.00007 -0.00012 -0.00037 -0.00050 0.03712 D41 -0.00903 -0.00002 0.00030 0.00269 0.00300 -0.00603 D42 -3.12931 0.00007 0.00013 -0.00050 -0.00037 -3.12968 D43 3.13300 0.00002 0.00023 0.00037 0.00060 3.13360 D44 -0.00573 -0.00004 -0.00055 -0.00083 -0.00138 -0.00711 D45 0.01698 0.00002 -0.00003 0.00049 0.00046 0.01744 D46 -3.12175 -0.00004 -0.00081 -0.00071 -0.00152 -3.12327 D47 1.21158 0.00007 -0.00146 0.00542 0.00396 1.21554 D48 -3.04135 0.00002 -0.00133 0.00552 0.00419 -3.03717 D49 -0.90041 -0.00005 -0.00023 0.00500 0.00478 -0.89563 D50 -2.98854 0.00008 -0.00175 0.00582 0.00407 -2.98448 D51 -0.95829 0.00003 -0.00162 0.00592 0.00429 -0.95400 D52 1.18265 -0.00004 -0.00052 0.00540 0.00488 1.18753 D53 -0.88117 0.00007 -0.00165 0.00588 0.00423 -0.87694 D54 1.14908 0.00002 -0.00152 0.00599 0.00446 1.15353 D55 -2.99316 -0.00006 -0.00042 0.00547 0.00505 -2.98811 D56 1.91222 0.00030 0.00236 0.01137 0.01373 1.92596 D57 -0.08084 -0.00011 0.00216 0.00722 0.00938 -0.07146 D58 -2.20487 -0.00007 0.00133 0.00794 0.00927 -2.19559 D59 -2.22729 0.00036 0.00191 0.00967 0.01158 -2.21571 D60 2.06284 -0.00005 0.00171 0.00552 0.00722 2.07006 D61 -0.06119 -0.00001 0.00088 0.00624 0.00712 -0.05407 D62 -0.16130 0.00018 0.00291 0.00995 0.01286 -0.14845 D63 -2.15436 -0.00023 0.00271 0.00579 0.00850 -2.14586 D64 2.00479 -0.00019 0.00188 0.00651 0.00839 2.01319 D65 -2.77239 -0.00023 -0.00213 0.00446 0.00234 -2.77005 D66 -0.62502 0.00001 -0.00242 0.00298 0.00056 -0.62446 D67 1.38676 -0.00014 -0.00263 0.00581 0.00318 1.38994 D68 1.42496 0.00002 -0.00344 0.00473 0.00130 1.42626 D69 -2.71085 0.00026 -0.00373 0.00324 -0.00049 -2.71134 D70 -0.69907 0.00011 -0.00393 0.00607 0.00213 -0.69694 D71 -0.71282 -0.00004 -0.00364 0.00545 0.00181 -0.71101 D72 1.43455 0.00020 -0.00393 0.00397 0.00003 1.43458 D73 -2.83686 0.00005 -0.00414 0.00679 0.00265 -2.83421 D74 0.57131 -0.00015 0.00452 -0.00659 -0.00207 0.56924 D75 -1.58852 0.00008 0.00286 -0.00446 -0.00160 -1.59012 D76 2.67675 0.00005 0.00341 -0.00643 -0.00302 2.67373 D77 2.57836 -0.00021 0.00193 -0.00810 -0.00618 2.57218 D78 0.41853 0.00002 0.00027 -0.00597 -0.00571 0.41282 D79 -1.59938 -0.00000 0.00082 -0.00794 -0.00713 -1.60651 D80 -1.57063 -0.00027 0.00362 -0.00946 -0.00585 -1.57648 D81 2.55272 -0.00003 0.00196 -0.00733 -0.00538 2.54734 D82 0.53481 -0.00006 0.00251 -0.00930 -0.00680 0.52801 D83 -3.14104 -0.00006 0.00019 -0.00013 0.00006 -3.14097 D84 -0.00703 -0.00008 0.00108 -0.00032 0.00077 -0.00626 D85 -0.00254 0.00001 0.00103 0.00117 0.00220 -0.00034 D86 3.13147 -0.00001 0.00193 0.00097 0.00290 3.13437 D87 -0.02499 0.00000 -0.00093 -0.00036 -0.00128 -0.02627 D88 3.12443 0.00002 -0.00185 -0.00016 -0.00201 3.12242 D89 3.12763 -0.00003 0.00085 -0.00062 0.00023 3.12786 D90 -0.00614 -0.00002 -0.00008 -0.00042 -0.00050 -0.00664 Item Value Threshold Converged? Maximum Force 0.001425 0.002500 YES RMS Force 0.000266 0.001667 YES Maximum Displacement 0.172336 0.010000 NO RMS Displacement 0.023564 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609453 0.000000 3 O 1.610864 2.467021 0.000000 4 O 1.629682 2.504327 2.589033 0.000000 5 O 6.958590 5.409044 7.705540 7.508220 0.000000 6 O 5.663636 4.441281 6.828968 6.223813 2.653304 7 O 4.444040 2.912749 5.066628 4.650047 3.301145 8 O 1.473081 2.663139 2.587400 2.605150 7.519701 9 O 6.514275 5.323382 7.496883 6.062591 4.254467 10 O 9.406405 8.332893 9.782767 8.673887 7.484159 11 N 6.622328 5.183987 7.175305 6.486019 3.579352 12 N 7.751844 6.590669 8.395145 7.127125 5.602546 13 C 2.635246 1.446746 3.850838 3.069644 4.547256 14 C 5.840606 4.284434 6.447063 6.028466 2.424354 15 C 3.922152 2.403407 4.827565 4.427191 3.093959 16 C 6.293829 4.778729 7.164407 6.569827 1.435764 17 C 5.168761 3.797930 6.262928 5.499919 2.412923 18 C 6.821207 5.547361 7.573190 6.396041 4.344746 19 C 8.472033 7.299919 8.883123 7.878441 6.298137 20 C 7.341431 5.932588 7.626802 7.209606 4.455478 21 C 8.214871 6.925819 8.450330 7.867773 5.710222 22 H 2.155527 3.311690 3.124758 0.970687 8.266186 23 H 2.168215 2.515534 0.970858 2.788807 7.484706 24 H 7.870532 6.336084 8.659576 8.364446 0.967021 25 H 6.157757 4.836188 7.166102 6.860712 2.062259 26 H 8.117919 7.076780 8.865103 7.336064 6.282080 27 H 2.847345 2.086768 4.239633 3.469220 4.816437 28 H 2.925334 2.082768 4.207763 2.735121 5.030527 29 H 6.307867 4.713694 6.706130 6.681359 2.348818 30 H 4.096738 2.578799 4.792613 4.949035 2.985873 31 H 7.094837 5.643316 8.045433 7.189531 2.093247 32 H 5.236703 4.047124 6.476554 5.267361 3.309142 33 H 7.377981 5.919483 7.506304 7.458768 4.308155 34 H 8.917091 7.654961 8.988538 8.600494 6.482490 6 7 8 9 10 6 O 0.000000 7 O 3.610123 0.000000 8 O 5.813427 5.474627 0.000000 9 O 4.355954 3.119789 7.382350 0.000000 10 O 8.618475 6.015611 10.667743 4.569233 0.000000 11 N 4.835757 2.339691 7.712581 2.309065 4.060430 12 N 6.414468 4.179683 8.876938 2.284711 2.286055 13 C 3.231279 2.410857 3.295101 4.259949 7.881305 14 C 3.647827 1.418271 6.797756 2.798510 5.514494 15 C 2.480026 1.434538 4.628977 3.691111 7.292754 16 C 2.466705 2.400225 6.969651 2.847703 6.446972 17 C 1.403240 2.354536 5.654614 3.126268 7.288093 18 C 5.046538 3.008935 7.858121 1.221179 3.590599 19 C 7.477238 4.852169 9.711128 3.618674 1.218890 20 C 6.061926 3.227278 8.552553 3.550122 3.574669 21 C 7.241536 4.370514 9.491761 4.070922 2.393847 22 H 6.758205 5.527956 2.617982 6.700799 9.391485 23 H 6.914409 4.661992 3.411399 7.145973 9.060709 24 H 3.140347 4.138662 8.393262 4.538768 7.653403 25 H 0.975873 3.799198 6.342002 4.832163 8.838958 26 H 6.814527 4.876036 9.185226 2.473221 2.479869 27 H 2.935293 3.344992 2.978462 4.890450 8.820264 28 H 3.739009 2.600256 3.690667 3.701329 7.291144 29 H 4.158170 2.076458 7.274092 3.834053 5.928595 30 H 2.634922 2.086734 4.687349 4.669427 8.053103 31 H 3.002616 3.197550 7.758519 2.439469 6.086697 32 H 2.029630 2.757316 5.713130 2.539636 6.993866 33 H 6.161646 3.329285 8.581262 4.386583 4.505499 34 H 8.176582 5.204549 10.242564 5.151800 2.702645 11 12 13 14 15 11 N 0.000000 12 N 2.335467 0.000000 13 C 4.559085 5.894839 0.000000 14 C 1.461403 3.685462 3.620330 0.000000 15 C 3.526353 5.283290 1.508802 2.319909 0.000000 16 C 2.571411 4.395641 3.753281 1.552857 2.403840 17 C 3.534521 5.099734 2.547939 2.436077 1.543656 18 C 1.404745 1.378248 4.724542 2.472451 3.990590 19 C 2.844609 1.413484 6.818088 4.298595 6.134854 20 C 1.383390 2.675735 5.579522 2.454849 4.563431 21 C 2.408787 2.385760 6.604917 3.718299 5.741418 22 H 7.331878 7.837859 3.751623 6.884213 5.194077 23 H 6.620247 7.815737 3.910450 6.009516 4.695296 24 H 3.997206 5.823620 5.396893 3.096114 3.981176 25 H 4.915687 6.719213 3.803823 3.625370 2.785320 26 H 3.242239 1.013666 6.298595 4.486830 5.848274 27 H 5.424649 6.744458 1.095408 4.388868 2.131998 28 H 4.389165 5.307006 1.094733 3.769642 2.150142 29 H 2.054335 4.388566 4.282523 1.096745 2.894181 30 H 4.146673 6.141350 2.142209 2.769764 1.101058 31 H 2.662404 4.007176 4.508328 2.218823 3.320407 32 H 3.657992 4.730008 2.654410 2.932759 2.167310 33 H 2.082235 3.757046 5.728232 2.569320 4.606906 34 H 3.388733 3.376241 7.473076 4.577638 6.602109 16 17 18 19 20 16 C 0.000000 17 C 1.547185 0.000000 18 C 3.064210 3.727417 0.000000 19 C 5.271247 6.144447 2.518155 0.000000 20 C 3.744044 4.798732 2.423022 2.428039 0.000000 21 C 4.917230 5.937026 2.849848 1.453522 1.349397 22 H 7.314426 6.145619 7.134881 8.645846 8.104272 23 H 6.908261 6.185891 7.079724 8.185858 6.937549 24 H 1.971502 3.065402 4.647795 6.515324 4.832687 25 H 2.423266 1.906834 5.351042 7.664162 6.023460 26 H 5.002346 5.547410 2.027297 2.070295 3.689269 27 H 4.174756 2.736689 5.524340 7.755993 6.524927 28 H 3.973897 2.849573 4.254591 6.312013 5.453297 29 H 2.143754 3.172797 3.339194 4.720159 2.479183 30 H 2.820841 2.178408 4.854317 6.865485 5.009329 31 H 1.088917 2.202802 2.775320 4.985845 3.874823 32 H 2.165433 1.092342 3.429172 5.933002 5.014094 33 H 3.913040 5.004185 3.364261 3.429484 1.083973 34 H 5.831416 6.895031 3.930750 2.186335 2.124570 21 22 23 24 25 21 C 0.000000 22 H 8.727371 0.000000 23 H 7.700204 3.501735 0.000000 24 H 5.993191 9.099293 8.437900 0.000000 25 H 7.270193 7.457096 7.207431 2.535415 0.000000 26 H 3.304694 7.953843 8.334803 6.453792 7.221500 27 H 7.583928 3.931304 4.522195 5.609171 3.597051 28 H 6.314189 3.372499 4.192150 5.803430 4.439547 29 H 3.827331 7.578472 6.220200 3.019483 3.886325 30 H 6.277284 5.719609 4.704209 3.933455 2.611958 31 H 4.858011 7.886010 7.777166 2.143219 3.065912 32 H 5.985478 5.824355 6.416722 3.804302 2.783366 33 H 2.130134 8.394190 6.798313 4.741345 5.976715 34 H 1.080960 9.478657 8.175451 6.751144 8.138008 26 27 28 29 30 26 H 0.000000 27 H 7.079855 0.000000 28 H 5.579050 1.793567 0.000000 29 H 5.284559 5.025760 4.615034 0.000000 30 H 6.789391 2.512154 3.053028 2.944986 0.000000 31 H 4.491495 4.890563 4.520933 2.877171 3.869341 32 H 4.995830 2.824049 2.540194 3.874712 3.060258 33 H 4.770111 6.659498 5.796497 2.127741 4.815818 34 H 4.217555 8.478853 7.230686 4.491189 7.039579 31 32 33 34 31 H 0.000000 32 H 2.375277 0.000000 33 H 4.253296 5.430192 0.000000 34 H 5.820181 7.011493 2.485485 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.077566 -1.080658 0.042560 2 8 0 -2.740102 -0.314924 0.506438 3 8 0 -4.405267 -1.909473 1.384409 4 8 0 -3.474569 -2.160703 -1.018460 5 8 0 1.173485 3.389822 0.971673 6 8 0 -0.788518 3.449911 -0.813531 7 8 0 0.106607 0.280832 0.665888 8 8 0 -5.216366 -0.301684 -0.473485 9 8 0 2.024045 0.271805 -1.795094 10 8 0 5.160207 -2.777056 -0.473421 11 7 0 2.429017 0.075697 0.469706 12 7 0 3.591139 -1.229088 -1.079944 13 6 0 -2.015786 0.481764 -0.459858 14 6 0 1.333106 0.975243 0.823959 15 6 0 -0.901960 1.211967 0.249140 16 6 0 1.227219 2.306290 0.031200 17 6 0 -0.152797 2.208217 -0.661417 18 6 0 2.631173 -0.260745 -0.879089 19 6 0 4.349383 -1.938127 -0.120639 20 6 0 3.106527 -0.592990 1.473502 21 6 0 4.035954 -1.543676 1.242775 22 1 0 -4.141378 -2.350940 -1.697731 23 1 0 -3.607953 -2.313911 1.762939 24 1 0 1.871025 4.023485 0.754787 25 1 0 -0.542496 3.960911 -0.019377 26 1 0 3.756269 -1.475071 -2.049347 27 1 0 -2.691692 1.217270 -0.909415 28 1 0 -1.607548 -0.173773 -1.235779 29 1 0 1.492151 1.245200 1.874995 30 1 0 -1.311649 1.741614 1.123186 31 1 0 2.037322 2.443228 -0.683448 32 1 0 -0.023351 1.767668 -1.652564 33 1 0 2.841143 -0.285571 2.478522 34 1 0 4.557474 -2.032396 2.053728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4025258 0.1468969 0.1212935 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1969.8455774390 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73106290 A.U. after 12 cycles Convg = 0.4013D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001823318 RMS 0.000360260 Step number 19 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 2.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00236 0.00282 0.00330 0.00824 Eigenvalues --- 0.01731 0.02057 0.02443 0.02541 0.02606 Eigenvalues --- 0.02671 0.02688 0.02814 0.02846 0.03002 Eigenvalues --- 0.03264 0.03635 0.03971 0.04294 0.04589 Eigenvalues --- 0.05060 0.05209 0.05274 0.05415 0.05517 Eigenvalues --- 0.05753 0.05841 0.06160 0.06203 0.06774 Eigenvalues --- 0.07546 0.08137 0.08946 0.10663 0.11607 Eigenvalues --- 0.13787 0.13917 0.14135 0.14419 0.14766 Eigenvalues --- 0.15864 0.15985 0.16015 0.16040 0.16125 Eigenvalues --- 0.16809 0.17032 0.17859 0.19202 0.19874 Eigenvalues --- 0.20722 0.21576 0.22084 0.22208 0.22436 Eigenvalues --- 0.23038 0.24459 0.24735 0.25007 0.25636 Eigenvalues --- 0.25915 0.27598 0.28233 0.31964 0.33636 Eigenvalues --- 0.33956 0.33985 0.34247 0.34278 0.34932 Eigenvalues --- 0.36767 0.37660 0.39235 0.41311 0.43780 Eigenvalues --- 0.45010 0.46249 0.48453 0.49218 0.51108 Eigenvalues --- 0.51404 0.51560 0.52516 0.56198 0.57796 Eigenvalues --- 0.60816 0.61124 0.65255 0.70287 0.77135 Eigenvalues --- 0.91632 0.93914 0.94521 0.97957 0.99728 Eigenvalues --- 1.114341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.59175 -0.46430 -0.12745 Cosine: 0.973 > 0.500 Length: 1.222 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.03857226 RMS(Int)= 0.00465939 Iteration 2 RMS(Cart)= 0.00452707 RMS(Int)= 0.00009232 Iteration 3 RMS(Cart)= 0.00008919 RMS(Int)= 0.00001551 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04143 -0.00125 0.00067 -0.00054 0.00013 3.04155 R2 3.04409 -0.00179 0.00109 0.00004 0.00113 3.04522 R3 3.07965 -0.00182 0.00189 0.00165 0.00354 3.08319 R4 2.78372 0.00084 -0.00046 -0.00031 -0.00077 2.78295 R5 2.73395 -0.00056 0.00092 0.00066 0.00158 2.73554 R6 1.83466 0.00100 -0.00065 -0.00051 -0.00115 1.83350 R7 1.83433 0.00106 -0.00059 -0.00034 -0.00093 1.83340 R8 2.71320 0.00040 0.00080 0.00091 0.00171 2.71491 R9 1.82741 0.00020 -0.00007 0.00038 0.00031 1.82772 R10 2.65174 0.00027 -0.00006 0.00093 0.00088 2.65262 R11 1.84413 -0.00037 0.00047 0.00042 0.00089 1.84503 R12 2.68014 -0.00053 0.00110 0.00005 0.00116 2.68130 R13 2.71088 -0.00047 0.00016 -0.00018 0.00001 2.71090 R14 2.30769 -0.00044 0.00033 0.00036 0.00069 2.30839 R15 2.30337 -0.00035 0.00025 0.00016 0.00040 2.30377 R16 2.76165 0.00006 -0.00102 -0.00022 -0.00124 2.76041 R17 2.65458 -0.00011 0.00050 0.00046 0.00097 2.65555 R18 2.61423 0.00058 -0.00048 -0.00032 -0.00080 2.61343 R19 2.60451 0.00116 -0.00138 -0.00125 -0.00263 2.60188 R20 2.67110 0.00031 0.00008 0.00024 0.00032 2.67141 R21 1.91555 0.00058 -0.00033 -0.00011 -0.00043 1.91512 R22 2.85122 0.00010 -0.00026 0.00040 0.00014 2.85137 R23 2.07002 0.00006 0.00007 0.00020 0.00027 2.07029 R24 2.06875 0.00000 -0.00019 -0.00035 -0.00053 2.06821 R25 2.93447 -0.00018 -0.00116 -0.00337 -0.00455 2.92993 R26 2.07255 0.00004 -0.00016 -0.00012 -0.00029 2.07226 R27 2.91709 -0.00001 -0.00037 -0.00000 -0.00038 2.91671 R28 2.08070 -0.00012 0.00025 0.00008 0.00033 2.08103 R29 2.92376 0.00052 0.00077 0.00206 0.00282 2.92657 R30 2.05776 0.00025 -0.00069 -0.00042 -0.00111 2.05664 R31 2.06423 -0.00002 0.00014 -0.00019 -0.00005 2.06418 R32 2.74676 0.00129 -0.00161 -0.00130 -0.00291 2.74385 R33 2.54999 -0.00023 0.00034 0.00027 0.00061 2.55060 R34 2.04841 0.00043 -0.00036 -0.00019 -0.00054 2.04787 R35 2.04272 0.00046 -0.00033 -0.00012 -0.00045 2.04227 A1 1.74544 -0.00002 -0.00056 -0.00064 -0.00120 1.74424 A2 1.76754 -0.00034 0.00075 0.00050 0.00125 1.76879 A3 2.08496 0.00019 0.00028 0.00083 0.00111 2.08606 A4 1.85107 0.00027 -0.00052 -0.00007 -0.00060 1.85047 A5 1.98955 -0.00005 0.00056 0.00089 0.00145 1.99100 A6 1.99152 -0.00005 -0.00057 -0.00150 -0.00207 1.98945 A7 2.07777 0.00074 -0.00100 0.00036 -0.00064 2.07713 A8 1.95201 0.00033 -0.00169 -0.00122 -0.00291 1.94910 A9 1.90849 0.00037 -0.00139 -0.00082 -0.00221 1.90628 A10 1.89717 -0.00002 -0.00186 -0.00444 -0.00631 1.89086 A11 1.83477 -0.00019 -0.00101 0.00009 -0.00093 1.83385 A12 1.89924 0.00007 -0.00100 0.00206 0.00103 1.90027 A13 2.08070 -0.00081 0.00062 -0.00008 0.00052 2.08122 A14 2.08163 0.00059 -0.00093 -0.00035 -0.00129 2.08034 A15 2.10651 0.00022 -0.00016 -0.00017 -0.00033 2.10618 A16 2.24871 -0.00006 0.00008 -0.00003 0.00006 2.24876 A17 2.00791 -0.00003 0.00044 0.00057 0.00101 2.00892 A18 2.02632 0.00009 -0.00052 -0.00054 -0.00106 2.02526 A19 1.89889 0.00019 -0.00004 0.00055 0.00051 1.89940 A20 1.91234 -0.00014 0.00035 0.00016 0.00051 1.91285 A21 1.90747 0.00008 -0.00074 -0.00083 -0.00157 1.90590 A22 1.90012 0.00012 -0.00074 0.00022 -0.00051 1.89961 A23 1.92578 -0.00034 0.00131 -0.00039 0.00092 1.92669 A24 1.91908 0.00010 -0.00014 0.00030 0.00016 1.91924 A25 1.89664 0.00024 -0.00136 -0.00084 -0.00218 1.89446 A26 1.87949 0.00020 -0.00020 0.00097 0.00072 1.88021 A27 1.93129 -0.00012 0.00103 0.00122 0.00226 1.93354 A28 2.04316 -0.00056 0.00058 -0.00193 -0.00133 2.04183 A29 1.84945 -0.00006 0.00140 0.00026 0.00165 1.85111 A30 1.86308 0.00029 -0.00134 0.00050 -0.00084 1.86224 A31 1.91920 -0.00036 0.00097 -0.00022 0.00075 1.91995 A32 1.82251 0.00015 -0.00055 0.00296 0.00238 1.82489 A33 1.92114 0.00021 -0.00070 -0.00122 -0.00191 1.91923 A34 1.97515 -0.00003 0.00050 -0.00080 -0.00028 1.97487 A35 1.90831 0.00020 -0.00108 -0.00085 -0.00193 1.90638 A36 1.91599 -0.00017 0.00089 0.00022 0.00110 1.91710 A37 1.89128 -0.00019 -0.00460 -0.00879 -0.01340 1.87788 A38 1.88356 0.00060 0.00417 0.00852 0.01273 1.89629 A39 1.94210 -0.00025 0.00019 -0.00088 -0.00078 1.94132 A40 1.80804 -0.00018 0.00031 0.00205 0.00235 1.81039 A41 1.97372 -0.00001 0.00043 -0.00122 -0.00080 1.97293 A42 1.95816 0.00005 -0.00044 0.00066 0.00021 1.95837 A43 1.99892 -0.00033 0.00022 -0.00241 -0.00215 1.99676 A44 1.97853 0.00054 -0.00173 -0.00175 -0.00346 1.97507 A45 1.88831 -0.00003 -0.00067 -0.00209 -0.00277 1.88554 A46 1.78209 -0.00026 0.00043 0.00163 0.00198 1.78408 A47 1.90969 0.00021 0.00033 0.00223 0.00255 1.91224 A48 1.90293 -0.00013 0.00163 0.00298 0.00461 1.90754 A49 2.14627 0.00000 -0.00027 -0.00035 -0.00063 2.14564 A50 2.14524 0.00004 0.00036 0.00029 0.00064 2.14587 A51 1.99154 -0.00005 -0.00004 0.00009 0.00005 1.99159 A52 2.10096 0.00025 -0.00078 -0.00073 -0.00151 2.09945 A53 2.21644 -0.00002 0.00047 0.00058 0.00105 2.21749 A54 1.96579 -0.00023 0.00031 0.00015 0.00046 1.96625 A55 2.15772 -0.00001 -0.00004 -0.00020 -0.00024 2.15748 A56 1.99958 -0.00018 0.00028 -0.00002 0.00025 1.99984 A57 2.12582 0.00019 -0.00025 0.00021 -0.00005 2.12578 A58 2.09451 0.00013 -0.00009 0.00014 0.00005 2.09456 A59 2.06801 -0.00018 0.00065 0.00047 0.00112 2.06913 A60 2.12064 0.00005 -0.00055 -0.00061 -0.00116 2.11948 D1 3.04840 0.00016 -0.01430 -0.01822 -0.03252 3.01588 D2 1.15021 -0.00003 -0.01379 -0.01810 -0.03189 1.11832 D3 -1.05275 0.00020 -0.01386 -0.01707 -0.03093 -1.08368 D4 -0.76203 0.00019 0.00685 0.01230 0.01915 -0.74289 D5 1.06904 -0.00011 0.00732 0.01260 0.01992 1.08896 D6 -3.00817 -0.00001 0.00657 0.01121 0.01778 -2.99039 D7 -2.61729 -0.00005 0.00743 0.01315 0.02059 -2.59670 D8 1.85093 0.00002 0.00792 0.01369 0.02161 1.87254 D9 -0.35385 -0.00009 0.00799 0.01362 0.02161 -0.33223 D10 3.03287 0.00016 -0.01408 -0.01900 -0.03307 2.99979 D11 0.95734 -0.00001 -0.01336 -0.01969 -0.03305 0.92429 D12 -1.14651 -0.00009 -0.01295 -0.01964 -0.03259 -1.17910 D13 2.19579 0.00014 0.08410 0.13862 0.22280 2.41859 D14 -2.14018 0.00014 0.08431 0.14092 0.22514 -1.91503 D15 0.01532 0.00045 0.08670 0.14697 0.23366 0.24898 D16 1.42446 -0.00018 -0.01508 -0.03205 -0.04715 1.37731 D17 -0.61112 0.00001 -0.01454 -0.03120 -0.04571 -0.65683 D18 -2.72386 -0.00015 -0.01501 -0.03237 -0.04738 -2.77125 D19 -2.56771 0.00053 -0.00641 0.00598 -0.00043 -2.56814 D20 -0.33853 0.00013 -0.00673 0.00367 -0.00305 -0.34158 D21 1.69168 0.00053 -0.00789 0.00548 -0.00241 1.68927 D22 2.73631 -0.00012 0.00484 -0.00987 -0.00504 2.73127 D23 0.61209 0.00002 0.00406 -0.01054 -0.00650 0.60559 D24 -1.44342 0.00003 0.00366 -0.01183 -0.00817 -1.45160 D25 1.25593 -0.00009 0.00295 -0.00269 0.00024 1.25617 D26 -0.87674 -0.00015 0.00390 -0.00190 0.00202 -0.87472 D27 -2.95132 -0.00014 0.00423 -0.00155 0.00267 -2.94864 D28 -1.70579 -0.00012 0.00594 0.00105 0.00697 -1.69882 D29 2.44473 -0.00018 0.00689 0.00184 0.00874 2.45347 D30 0.37015 -0.00017 0.00721 0.00219 0.00940 0.37955 D31 0.13989 -0.00000 0.00154 0.00198 0.00352 0.14341 D32 -3.01966 -0.00022 0.00452 0.00370 0.00823 -3.01143 D33 3.09898 0.00007 -0.00157 -0.00184 -0.00341 3.09557 D34 -0.06057 -0.00016 0.00141 -0.00012 0.00130 -0.05927 D35 3.01862 0.00000 -0.00364 -0.00378 -0.00741 3.01121 D36 -0.13468 0.00005 -0.00492 -0.00531 -0.01023 -0.14491 D37 0.05963 0.00008 -0.00068 0.00001 -0.00067 0.05896 D38 -3.09368 0.00013 -0.00196 -0.00152 -0.00349 -3.09717 D39 -3.12241 -0.00010 0.00226 0.00264 0.00491 -3.11750 D40 0.03712 0.00012 -0.00071 0.00093 0.00022 0.03734 D41 -0.00603 -0.00011 0.00249 0.00302 0.00551 -0.00052 D42 -3.12968 0.00011 -0.00048 0.00130 0.00082 -3.12886 D43 3.13360 -0.00005 0.00004 -0.00041 -0.00037 3.13323 D44 -0.00711 -0.00001 -0.00071 -0.00146 -0.00216 -0.00927 D45 0.01744 -0.00004 -0.00020 -0.00080 -0.00100 0.01644 D46 -3.12327 0.00000 -0.00095 -0.00185 -0.00280 -3.12606 D47 1.21554 0.00009 0.00221 0.00200 0.00422 1.21976 D48 -3.03717 0.00002 0.00246 0.00507 0.00752 -3.02965 D49 -0.89563 -0.00007 0.00316 0.00417 0.00733 -0.88830 D50 -2.98448 0.00009 0.00218 0.00265 0.00483 -2.97964 D51 -0.95400 0.00003 0.00243 0.00571 0.00813 -0.94587 D52 1.18753 -0.00007 0.00313 0.00482 0.00795 1.19548 D53 -0.87694 0.00008 0.00235 0.00291 0.00527 -0.87167 D54 1.15353 0.00001 0.00260 0.00598 0.00857 1.16210 D55 -2.98811 -0.00008 0.00329 0.00509 0.00838 -2.97973 D56 1.92596 0.00035 0.00953 0.01168 0.02118 1.94714 D57 -0.07146 -0.00017 0.00657 0.00471 0.01127 -0.06019 D58 -2.19559 -0.00011 0.00667 0.00324 0.00992 -2.18567 D59 -2.21571 0.00044 0.00798 0.00998 0.01794 -2.19777 D60 2.07006 -0.00008 0.00502 0.00301 0.00803 2.07809 D61 -0.05407 -0.00003 0.00512 0.00154 0.00668 -0.04739 D62 -0.14845 0.00023 0.00914 0.00948 0.01861 -0.12984 D63 -2.14586 -0.00029 0.00618 0.00251 0.00870 -2.13716 D64 2.01319 -0.00023 0.00628 0.00105 0.00735 2.02054 D65 -2.77005 -0.00032 0.00188 0.01584 0.01772 -2.75233 D66 -0.62446 -0.00002 0.00016 0.01347 0.01364 -0.61082 D67 1.38994 -0.00021 0.00235 0.01856 0.02090 1.41084 D68 1.42626 0.00004 0.00079 0.01464 0.01544 1.44169 D69 -2.71134 0.00033 -0.00092 0.01228 0.01135 -2.69999 D70 -0.69694 0.00014 0.00126 0.01736 0.01862 -0.67832 D71 -0.71101 -0.00007 0.00119 0.01613 0.01732 -0.69369 D72 1.43458 0.00022 -0.00053 0.01377 0.01324 1.44782 D73 -2.83421 0.00003 0.00166 0.01885 0.02050 -2.81370 D74 0.56924 -0.00020 -0.00091 -0.00799 -0.00889 0.56035 D75 -1.59012 0.00009 -0.00051 -0.00517 -0.00569 -1.59581 D76 2.67373 0.00003 -0.00175 -0.00969 -0.01144 2.66230 D77 2.57218 -0.00024 -0.00422 -0.01341 -0.01764 2.55454 D78 0.41282 0.00005 -0.00383 -0.01060 -0.01444 0.39838 D79 -1.60651 -0.00001 -0.00506 -0.01512 -0.02019 -1.62670 D80 -1.57648 -0.00033 -0.00375 -0.01323 -0.01699 -1.59347 D81 2.54734 -0.00005 -0.00335 -0.01042 -0.01379 2.53355 D82 0.52801 -0.00011 -0.00459 -0.01494 -0.01954 0.50847 D83 -3.14097 -0.00004 0.00068 0.00008 0.00075 -3.14022 D84 -0.00626 -0.00003 0.00142 0.00117 0.00259 -0.00367 D85 -0.00034 -0.00008 0.00149 0.00121 0.00269 0.00236 D86 3.13437 -0.00008 0.00223 0.00230 0.00453 3.13891 D87 -0.02627 0.00006 -0.00090 -0.00063 -0.00153 -0.02780 D88 3.12242 0.00006 -0.00168 -0.00176 -0.00343 3.11899 D89 3.12786 0.00000 0.00047 0.00102 0.00149 3.12934 D90 -0.00664 0.00000 -0.00031 -0.00011 -0.00042 -0.00706 Item Value Threshold Converged? Maximum Force 0.001823 0.002500 YES RMS Force 0.000360 0.001667 YES Maximum Displacement 0.332341 0.010000 NO RMS Displacement 0.040220 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609521 0.000000 3 O 1.611464 2.466292 0.000000 4 O 1.631555 2.507118 2.590430 0.000000 5 O 6.974407 5.430290 7.731335 7.530833 0.000000 6 O 5.652970 4.442015 6.831194 6.201290 2.664039 7 O 4.458403 2.917067 5.069225 4.692212 3.302002 8 O 1.472675 2.663710 2.588793 2.604676 7.522308 9 O 6.530100 5.323230 7.487797 6.089518 4.245886 10 O 9.413687 8.313963 9.746458 8.727282 7.465994 11 N 6.639729 5.185372 7.173023 6.539397 3.559682 12 N 7.764751 6.580302 8.372150 7.173668 5.586184 13 C 2.635518 1.447584 3.849106 3.053017 4.566521 14 C 5.853402 4.289603 6.452457 6.069161 2.411337 15 C 3.920811 2.404583 4.829445 4.431374 3.111656 16 C 6.296994 4.782562 7.169131 6.581283 1.436668 17 C 5.164942 3.798299 6.263056 5.492150 2.425977 18 C 6.838696 5.545771 7.563145 6.440505 4.330222 19 C 8.481821 7.285007 8.854537 7.933717 6.279272 20 C 7.356005 5.928538 7.619040 7.272961 4.433258 21 C 8.227058 6.915455 8.431279 7.932588 5.689210 22 H 2.155347 3.308187 3.133915 0.970195 8.271231 23 H 2.166370 2.504476 0.970247 2.796252 7.505307 24 H 7.822289 6.307736 8.648856 8.329074 0.967186 25 H 6.112990 4.805081 7.135020 6.817052 2.087800 26 H 8.131554 7.066264 8.839162 7.376440 6.268429 27 H 2.834340 2.087969 4.241406 3.416575 4.840490 28 H 2.938868 2.082156 4.198285 2.728692 5.044279 29 H 6.321659 4.722501 6.719911 6.729737 2.327061 30 H 4.081746 2.575040 4.794181 4.944497 3.016076 31 H 7.092857 5.640257 8.040965 7.191556 2.093038 32 H 5.235054 4.046851 6.473080 5.256299 3.319416 33 H 7.394927 5.920709 7.508557 7.528036 4.283974 34 H 8.929116 7.643706 8.968987 8.671697 6.459192 6 7 8 9 10 6 O 0.000000 7 O 3.607852 0.000000 8 O 5.798199 5.483510 0.000000 9 O 4.371679 3.120618 7.416614 0.000000 10 O 8.625327 6.004179 10.689925 4.567965 0.000000 11 N 4.835793 2.337817 7.728810 2.309447 4.059624 12 N 6.424088 4.172597 8.905731 2.284177 2.285403 13 C 3.237688 2.411562 3.309223 4.256561 7.863024 14 C 3.642181 1.418883 6.801941 2.799005 5.512095 15 C 2.478524 1.434545 4.622725 3.692282 7.283047 16 C 2.465555 2.399348 6.967302 2.842971 6.445544 17 C 1.403704 2.356547 5.650521 3.135603 7.292274 18 C 5.056291 3.007429 7.887330 1.221545 3.588874 19 C 7.482570 4.841768 9.731716 3.618318 1.219104 20 C 6.057573 3.220606 8.561133 3.550017 3.574322 21 C 7.240811 4.361460 9.503868 4.070588 2.393248 22 H 6.713418 5.563693 2.611498 6.730848 9.464997 23 H 6.908230 4.655177 3.409654 7.116161 9.004987 24 H 2.991638 4.157878 8.302579 4.542730 7.758234 25 H 0.976345 3.776881 6.284068 4.853924 8.847122 26 H 6.829493 4.870408 9.222264 2.473530 2.477540 27 H 2.941932 3.345065 2.982446 4.884281 8.802044 28 H 3.754259 2.599744 3.735085 3.696662 7.268531 29 H 4.142799 2.078456 7.268760 3.834137 5.929288 30 H 2.628122 2.085513 4.653004 4.673091 8.044766 31 H 3.008428 3.192463 7.757603 2.425664 6.086161 32 H 2.028018 2.772022 5.719535 2.566367 7.017328 33 H 6.151555 3.325283 8.583094 4.386523 4.504882 34 H 8.172757 5.194755 10.250908 5.151247 2.703204 11 12 13 14 15 11 N 0.000000 12 N 2.334775 0.000000 13 C 4.556172 5.882817 0.000000 14 C 1.460747 3.683734 3.620908 0.000000 15 C 3.525613 5.277735 1.508878 2.321264 0.000000 16 C 2.567735 4.392578 3.753180 1.550451 2.406771 17 C 3.538538 5.105688 2.547599 2.437604 1.543457 18 C 1.405257 1.376855 4.719596 2.472699 3.990015 19 C 2.843691 1.413651 6.802768 4.296137 6.126527 20 C 1.382969 2.675062 5.572192 2.452990 4.558726 21 C 2.408541 2.384972 6.593017 3.716554 5.734485 22 H 7.385557 7.897191 3.726766 6.917222 5.185002 23 H 6.606678 7.772328 3.892912 6.008114 4.688814 24 H 4.078935 5.893534 5.343312 3.153469 3.947027 25 H 4.912448 6.731690 3.785212 3.611714 2.761034 26 H 3.241888 1.013437 6.287063 4.485873 5.843960 27 H 5.420564 6.731599 1.095550 4.388194 2.131792 28 H 4.383996 5.291618 1.094450 3.768498 2.150657 29 H 2.054900 4.388586 4.285242 1.096594 2.895723 30 H 4.147973 6.137768 2.140990 2.773880 1.101232 31 H 2.656862 4.001844 4.500853 2.215666 3.318862 32 H 3.680081 4.754955 2.650054 2.948230 2.168985 33 H 2.081801 3.756121 5.724950 2.567861 4.604095 34 H 3.387792 3.375714 7.460577 4.575035 6.594122 16 17 18 19 20 16 C 0.000000 17 C 1.548674 0.000000 18 C 3.060613 3.735061 0.000000 19 C 5.269475 6.148636 2.517088 0.000000 20 C 3.742029 4.800324 2.422873 2.427001 0.000000 21 C 4.916174 5.939728 2.849182 1.451982 1.349721 22 H 7.312197 6.121905 7.184811 8.716434 8.171249 23 H 6.904832 6.175832 7.051403 8.139567 6.921860 24 H 1.968206 2.984265 4.697971 6.617864 4.951310 25 H 2.434785 1.906926 5.363102 7.669528 6.012482 26 H 4.999807 5.555477 2.026507 2.069608 3.688392 27 H 4.173514 2.732347 5.517725 7.740762 6.517545 28 H 3.971587 2.853865 4.247244 6.292853 5.443074 29 H 2.140910 3.169996 3.340040 4.720377 2.480306 30 H 2.831869 2.179174 4.855963 6.858557 5.005890 31 H 1.088328 2.203831 2.766405 4.984753 3.874071 32 H 2.170122 1.092317 3.455608 5.956855 5.034230 33 H 3.911080 5.003985 3.364188 3.428036 1.083686 34 H 5.829859 6.896260 3.929862 2.185462 2.123982 21 22 23 24 25 21 C 0.000000 22 H 8.802598 0.000000 23 H 7.669804 3.519218 0.000000 24 H 6.117444 9.031702 8.443216 0.000000 25 H 7.265100 7.390955 7.172602 2.413917 0.000000 26 H 3.303108 8.010293 8.285095 6.506961 7.241744 27 H 7.572377 3.861142 4.509745 5.524350 3.581872 28 H 6.298672 3.369107 4.158228 5.753740 4.433929 29 H 3.828886 7.616770 6.234167 3.111355 3.858236 30 H 6.271455 5.697005 4.705690 3.910875 2.574723 31 H 4.858586 7.876164 7.761558 2.150628 3.098578 32 H 6.007601 5.799547 6.400402 3.720973 2.788578 33 H 2.130156 8.463514 6.799095 4.871740 5.955241 34 H 1.080723 9.561928 8.147372 6.888332 8.127719 26 27 28 29 30 26 H 0.000000 27 H 7.067086 0.000000 28 H 5.564301 1.793552 0.000000 29 H 5.284788 5.027197 4.615745 0.000000 30 H 6.786978 2.513533 3.051975 2.949363 0.000000 31 H 4.485523 4.881817 4.509761 2.876078 3.877745 32 H 5.021893 2.806158 2.545123 3.884942 3.059934 33 H 4.769027 6.656113 5.790535 2.129068 4.813742 34 H 4.216208 8.466890 7.214696 4.491816 7.031989 31 32 33 34 31 H 0.000000 32 H 2.376980 0.000000 33 H 4.253184 5.447383 0.000000 34 H 5.821113 7.032436 2.484422 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.086223 -1.074171 0.050203 2 8 0 -2.729609 -0.337361 0.505471 3 8 0 -4.379574 -1.955291 1.367164 4 8 0 -3.524335 -2.115936 -1.072731 5 8 0 1.199363 3.382358 0.969052 6 8 0 -0.799380 3.447450 -0.791030 7 8 0 0.117377 0.277301 0.667157 8 8 0 -5.233260 -0.268458 -0.401357 9 8 0 2.030615 0.271224 -1.798151 10 8 0 5.156449 -2.783184 -0.469219 11 7 0 2.438532 0.083276 0.467202 12 7 0 3.594440 -1.230209 -1.078699 13 6 0 -2.006031 0.461189 -0.461096 14 6 0 1.340619 0.979762 0.820304 15 6 0 -0.898460 1.199897 0.249051 16 6 0 1.228196 2.303436 0.020838 17 6 0 -0.159450 2.205022 -0.659710 18 6 0 2.639464 -0.258265 -0.881027 19 6 0 4.349653 -1.939774 -0.117147 20 6 0 3.114337 -0.584164 1.472396 21 6 0 4.040516 -1.538972 1.243751 22 1 0 -4.207083 -2.257187 -1.747403 23 1 0 -3.570326 -2.364610 1.712062 24 1 0 1.751101 4.100584 0.629660 25 1 0 -0.580372 3.933535 0.026898 26 1 0 3.759783 -1.479908 -2.046876 27 1 0 -2.684153 1.191979 -0.915326 28 1 0 -1.592695 -0.195308 -1.233098 29 1 0 1.501120 1.257638 1.868895 30 1 0 -1.314477 1.723069 1.124227 31 1 0 2.031999 2.434614 -0.701070 32 1 0 -0.042273 1.777802 -1.658164 33 1 0 2.853043 -0.270836 2.476351 34 1 0 4.562637 -2.023886 2.056284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4034789 0.1465284 0.1210833 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1969.4657637934 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73121201 A.U. after 12 cycles Convg = 0.6024D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002826949 RMS 0.000528319 Step number 20 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 4.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00016 0.00239 0.00245 0.00327 0.00908 Eigenvalues --- 0.01783 0.02056 0.02444 0.02536 0.02606 Eigenvalues --- 0.02670 0.02682 0.02811 0.02848 0.03013 Eigenvalues --- 0.03293 0.03638 0.03955 0.04302 0.04583 Eigenvalues --- 0.05119 0.05221 0.05273 0.05409 0.05516 Eigenvalues --- 0.05767 0.05838 0.06141 0.06235 0.06749 Eigenvalues --- 0.07596 0.08139 0.08898 0.10891 0.11619 Eigenvalues --- 0.13703 0.13928 0.14133 0.14437 0.14751 Eigenvalues --- 0.15853 0.15977 0.16009 0.16057 0.16159 Eigenvalues --- 0.16942 0.17176 0.17776 0.19215 0.19815 Eigenvalues --- 0.20709 0.21591 0.22088 0.22125 0.22424 Eigenvalues --- 0.23003 0.24312 0.24496 0.25031 0.25625 Eigenvalues --- 0.25862 0.27673 0.28254 0.31550 0.33635 Eigenvalues --- 0.33942 0.33981 0.34240 0.34283 0.34991 Eigenvalues --- 0.36763 0.37694 0.39275 0.41258 0.44543 Eigenvalues --- 0.45025 0.46291 0.48452 0.49076 0.51107 Eigenvalues --- 0.51475 0.51652 0.52500 0.56074 0.57869 Eigenvalues --- 0.60830 0.61135 0.66033 0.69403 0.77126 Eigenvalues --- 0.88641 0.93888 0.94962 0.97762 0.99507 Eigenvalues --- 1.089681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97345 0.02655 Cosine: 1.000 > 0.970 Length: 0.985 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.03187063 RMS(Int)= 0.00175481 Iteration 2 RMS(Cart)= 0.00184661 RMS(Int)= 0.00002260 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00002129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04155 -0.00108 -0.00000 -0.00205 -0.00205 3.03950 R2 3.04522 -0.00221 -0.00003 -0.00145 -0.00148 3.04375 R3 3.08319 -0.00283 -0.00009 0.00084 0.00074 3.08393 R4 2.78295 0.00136 0.00002 -0.00012 -0.00010 2.78285 R5 2.73554 -0.00089 -0.00004 0.00001 -0.00003 2.73550 R6 1.83350 0.00163 0.00003 -0.00043 -0.00040 1.83310 R7 1.83340 0.00153 0.00002 -0.00017 -0.00014 1.83326 R8 2.71491 -0.00006 -0.00005 0.00017 0.00012 2.71503 R9 1.82772 0.00069 -0.00001 0.00121 0.00120 1.82892 R10 2.65262 0.00073 -0.00002 0.00200 0.00198 2.65459 R11 1.84503 -0.00097 -0.00002 0.00014 0.00012 1.84515 R12 2.68130 -0.00077 -0.00003 -0.00088 -0.00089 2.68041 R13 2.71090 -0.00082 -0.00000 -0.00066 -0.00066 2.71024 R14 2.30839 -0.00065 -0.00002 0.00026 0.00024 2.30863 R15 2.30377 -0.00052 -0.00001 0.00006 0.00005 2.30382 R16 2.76041 -0.00004 0.00003 0.00046 0.00049 2.76090 R17 2.65555 -0.00032 -0.00003 0.00028 0.00025 2.65580 R18 2.61343 0.00086 0.00002 -0.00005 -0.00003 2.61340 R19 2.60188 0.00191 0.00007 -0.00093 -0.00086 2.60102 R20 2.67141 0.00048 -0.00001 0.00023 0.00022 2.67164 R21 1.91512 0.00078 0.00001 0.00015 0.00017 1.91528 R22 2.85137 0.00013 -0.00000 0.00080 0.00080 2.85216 R23 2.07029 0.00003 -0.00001 0.00030 0.00030 2.07059 R24 2.06821 0.00007 0.00001 -0.00040 -0.00038 2.06783 R25 2.92993 -0.00011 0.00012 -0.00514 -0.00500 2.92492 R26 2.07226 0.00008 0.00001 -0.00009 -0.00008 2.07218 R27 2.91671 0.00009 0.00001 0.00008 0.00006 2.91677 R28 2.08103 -0.00016 -0.00001 -0.00005 -0.00006 2.08097 R29 2.92657 0.00032 -0.00007 0.00313 0.00304 2.92961 R30 2.05664 0.00063 0.00003 0.00016 0.00019 2.05683 R31 2.06418 -0.00002 0.00000 -0.00066 -0.00066 2.06352 R32 2.74385 0.00210 0.00008 -0.00094 -0.00087 2.74298 R33 2.55060 -0.00037 -0.00002 0.00012 0.00011 2.55071 R34 2.04787 0.00060 0.00001 0.00002 0.00004 2.04791 R35 2.04227 0.00063 0.00001 0.00014 0.00016 2.04243 A1 1.74424 0.00001 0.00003 -0.00060 -0.00057 1.74367 A2 1.76879 -0.00037 -0.00003 0.00063 0.00059 1.76939 A3 2.08606 0.00011 -0.00003 0.00088 0.00085 2.08692 A4 1.85047 0.00045 0.00002 0.00038 0.00039 1.85086 A5 1.99100 -0.00014 -0.00004 0.00104 0.00100 1.99200 A6 1.98945 -0.00002 0.00006 -0.00219 -0.00213 1.98732 A7 2.07713 0.00097 0.00002 0.00188 0.00190 2.07903 A8 1.94910 0.00060 0.00008 -0.00055 -0.00047 1.94863 A9 1.90628 0.00042 0.00006 -0.00119 -0.00113 1.90514 A10 1.89086 -0.00029 0.00017 -0.00727 -0.00710 1.88376 A11 1.83385 -0.00006 0.00002 0.00228 0.00230 1.83615 A12 1.90027 0.00003 -0.00003 0.00464 0.00451 1.90478 A13 2.08122 -0.00137 -0.00001 -0.00055 -0.00056 2.08066 A14 2.08034 0.00099 0.00003 -0.00000 0.00003 2.08037 A15 2.10618 0.00039 0.00001 0.00002 0.00003 2.10621 A16 2.24876 -0.00012 -0.00000 0.00002 0.00002 2.24878 A17 2.00892 -0.00006 -0.00003 0.00051 0.00048 2.00941 A18 2.02526 0.00018 0.00003 -0.00052 -0.00049 2.02477 A19 1.89940 0.00011 -0.00001 0.00109 0.00108 1.90048 A20 1.91285 -0.00010 -0.00001 0.00022 0.00021 1.91306 A21 1.90590 0.00012 0.00004 -0.00094 -0.00090 1.90500 A22 1.89961 0.00008 0.00001 0.00033 0.00034 1.89994 A23 1.92669 -0.00032 -0.00002 -0.00117 -0.00119 1.92550 A24 1.91924 0.00011 -0.00000 0.00049 0.00048 1.91972 A25 1.89446 0.00033 0.00006 -0.00028 -0.00020 1.89426 A26 1.88021 0.00034 -0.00002 0.00169 0.00162 1.88183 A27 1.93354 -0.00022 -0.00006 0.00163 0.00158 1.93512 A28 2.04183 -0.00083 0.00004 -0.00372 -0.00366 2.03817 A29 1.85111 -0.00004 -0.00004 -0.00182 -0.00187 1.84924 A30 1.86224 0.00040 0.00002 0.00272 0.00274 1.86498 A31 1.91995 -0.00059 -0.00002 -0.00074 -0.00073 1.91922 A32 1.82489 0.00020 -0.00006 0.00600 0.00585 1.83074 A33 1.91923 0.00036 0.00005 -0.00158 -0.00151 1.91772 A34 1.97487 0.00006 0.00001 -0.00267 -0.00261 1.97226 A35 1.90638 0.00028 0.00005 -0.00087 -0.00084 1.90554 A36 1.91710 -0.00030 -0.00003 0.00005 0.00001 1.91711 A37 1.87788 -0.00010 0.00036 -0.01200 -0.01167 1.86621 A38 1.89629 0.00072 -0.00034 0.01133 0.01103 1.90732 A39 1.94132 -0.00044 0.00002 -0.00241 -0.00248 1.93884 A40 1.81039 -0.00034 -0.00006 0.00368 0.00359 1.81398 A41 1.97293 0.00002 0.00002 -0.00200 -0.00198 1.97094 A42 1.95837 0.00017 -0.00001 0.00179 0.00180 1.96017 A43 1.99676 -0.00053 0.00006 -0.00495 -0.00484 1.99192 A44 1.97507 0.00080 0.00009 0.00012 0.00025 1.97532 A45 1.88554 -0.00004 0.00007 -0.00427 -0.00422 1.88132 A46 1.78408 -0.00025 -0.00005 0.00247 0.00230 1.78637 A47 1.91224 0.00030 -0.00007 0.00390 0.00383 1.91607 A48 1.90754 -0.00029 -0.00012 0.00361 0.00351 1.91105 A49 2.14564 -0.00005 0.00002 -0.00039 -0.00038 2.14526 A50 2.14587 0.00014 -0.00002 0.00040 0.00037 2.14625 A51 1.99159 -0.00010 -0.00000 0.00006 0.00005 1.99164 A52 2.09945 0.00045 0.00004 -0.00063 -0.00059 2.09885 A53 2.21749 -0.00012 -0.00003 0.00064 0.00061 2.21810 A54 1.96625 -0.00033 -0.00001 -0.00002 -0.00003 1.96622 A55 2.15748 0.00004 0.00001 -0.00041 -0.00040 2.15708 A56 1.99984 -0.00019 -0.00001 -0.00044 -0.00045 1.99939 A57 2.12578 0.00016 0.00000 0.00083 0.00083 2.12661 A58 2.09456 0.00012 -0.00000 0.00035 0.00035 2.09491 A59 2.06913 -0.00026 -0.00003 0.00030 0.00027 2.06940 A60 2.11948 0.00014 0.00003 -0.00064 -0.00061 2.11887 D1 3.01588 0.00041 0.00086 -0.02085 -0.01999 2.99590 D2 1.11832 0.00002 0.00085 -0.02124 -0.02040 1.09793 D3 -1.08368 0.00029 0.00082 -0.01945 -0.01863 -1.10231 D4 -0.74289 0.00012 -0.00051 0.01661 0.01610 -0.72678 D5 1.08896 -0.00016 -0.00053 0.01717 0.01664 1.10560 D6 -2.99039 0.00006 -0.00047 0.01534 0.01487 -2.97552 D7 -2.59670 -0.00003 -0.00055 0.01876 0.01821 -2.57849 D8 1.87254 -0.00004 -0.00057 0.01909 0.01851 1.89106 D9 -0.33223 -0.00018 -0.00057 0.01896 0.01839 -0.31384 D10 2.99979 0.00017 0.00088 -0.02583 -0.02495 2.97484 D11 0.92429 0.00007 0.00088 -0.02700 -0.02612 0.89816 D12 -1.17910 -0.00008 0.00087 -0.02715 -0.02629 -1.20539 D13 2.41859 0.00013 -0.00591 0.16907 0.16323 2.58182 D14 -1.91503 0.00003 -0.00598 0.17285 0.16682 -1.74821 D15 0.24898 0.00045 -0.00620 0.18139 0.17517 0.42415 D16 1.37731 -0.00034 0.00125 -0.05364 -0.05243 1.32488 D17 -0.65683 -0.00023 0.00121 -0.05346 -0.05220 -0.70904 D18 -2.77125 -0.00034 0.00126 -0.05512 -0.05386 -2.82510 D19 -2.56814 0.00071 0.00001 0.01540 0.01542 -2.55272 D20 -0.34158 0.00012 0.00008 0.01171 0.01182 -0.32976 D21 1.68927 0.00068 0.00006 0.01685 0.01692 1.70619 D22 2.73127 -0.00012 0.00013 -0.02264 -0.02252 2.70875 D23 0.60559 0.00000 0.00017 -0.02261 -0.02248 0.58311 D24 -1.45160 0.00008 0.00022 -0.02519 -0.02498 -1.47657 D25 1.25617 -0.00014 -0.00001 -0.00696 -0.00698 1.24919 D26 -0.87472 -0.00027 -0.00005 -0.00632 -0.00636 -0.88108 D27 -2.94864 -0.00025 -0.00007 -0.00618 -0.00625 -2.95490 D28 -1.69882 -0.00021 -0.00019 -0.00382 -0.00402 -1.70284 D29 2.45347 -0.00035 -0.00023 -0.00318 -0.00340 2.45007 D30 0.37955 -0.00032 -0.00025 -0.00304 -0.00329 0.37626 D31 0.14341 -0.00002 -0.00009 -0.00097 -0.00106 0.14235 D32 -3.01143 -0.00041 -0.00022 0.00419 0.00398 -3.00746 D33 3.09557 0.00012 0.00009 -0.00416 -0.00407 3.09150 D34 -0.05927 -0.00027 -0.00003 0.00100 0.00097 -0.05830 D35 3.01121 0.00002 0.00020 -0.00375 -0.00356 3.00766 D36 -0.14491 0.00011 0.00027 -0.00500 -0.00473 -0.14964 D37 0.05896 0.00014 0.00002 -0.00050 -0.00048 0.05847 D38 -3.09717 0.00023 0.00009 -0.00175 -0.00166 -3.09882 D39 -3.11750 -0.00019 -0.00013 0.00570 0.00557 -3.11194 D40 0.03734 0.00019 -0.00001 0.00054 0.00054 0.03788 D41 -0.00052 -0.00023 -0.00015 0.00641 0.00627 0.00574 D42 -3.12886 0.00016 -0.00002 0.00126 0.00124 -3.12763 D43 3.13323 -0.00012 0.00001 0.00117 0.00118 3.13441 D44 -0.00927 0.00002 0.00006 -0.00236 -0.00230 -0.01158 D45 0.01644 -0.00008 0.00003 0.00044 0.00047 0.01691 D46 -3.12606 0.00006 0.00007 -0.00309 -0.00302 -3.12908 D47 1.21976 0.00011 -0.00011 -0.00367 -0.00375 1.21601 D48 -3.02965 0.00001 -0.00020 0.00170 0.00147 -3.02817 D49 -0.88830 -0.00014 -0.00019 -0.00071 -0.00091 -0.88921 D50 -2.97964 0.00011 -0.00013 -0.00257 -0.00267 -2.98231 D51 -0.94587 -0.00000 -0.00022 0.00280 0.00255 -0.94331 D52 1.19548 -0.00015 -0.00021 0.00039 0.00017 1.19565 D53 -0.87167 0.00009 -0.00014 -0.00248 -0.00259 -0.87427 D54 1.16210 -0.00002 -0.00023 0.00288 0.00263 1.16473 D55 -2.97973 -0.00017 -0.00022 0.00047 0.00025 -2.97949 D56 1.94714 0.00042 -0.00056 0.01360 0.01301 1.96015 D57 -0.06019 -0.00020 -0.00030 0.00411 0.00382 -0.05637 D58 -2.18567 -0.00019 -0.00026 0.00063 0.00038 -2.18529 D59 -2.19777 0.00056 -0.00048 0.01198 0.01148 -2.18629 D60 2.07809 -0.00006 -0.00021 0.00248 0.00228 2.08037 D61 -0.04739 -0.00006 -0.00018 -0.00099 -0.00116 -0.04855 D62 -0.12984 0.00029 -0.00049 0.00936 0.00885 -0.12098 D63 -2.13716 -0.00032 -0.00023 -0.00013 -0.00035 -2.13751 D64 2.02054 -0.00032 -0.00020 -0.00361 -0.00378 2.01675 D65 -2.75233 -0.00060 -0.00047 0.02601 0.02555 -2.72678 D66 -0.61082 -0.00008 -0.00036 0.02512 0.02476 -0.58607 D67 1.41084 -0.00041 -0.00055 0.03208 0.03152 1.44236 D68 1.44169 -0.00005 -0.00041 0.02452 0.02411 1.46580 D69 -2.69999 0.00048 -0.00030 0.02363 0.02332 -2.67666 D70 -0.67832 0.00014 -0.00049 0.03059 0.03008 -0.64824 D71 -0.69369 -0.00022 -0.00046 0.02746 0.02700 -0.66669 D72 1.44782 0.00030 -0.00035 0.02657 0.02621 1.47402 D73 -2.81370 -0.00003 -0.00054 0.03353 0.03297 -2.78073 D74 0.56035 -0.00036 0.00024 -0.01440 -0.01416 0.54619 D75 -1.59581 0.00001 0.00015 -0.01007 -0.00993 -1.60574 D76 2.66230 -0.00009 0.00030 -0.01721 -0.01689 2.64540 D77 2.55454 -0.00033 0.00047 -0.02150 -0.02104 2.53350 D78 0.39838 0.00004 0.00038 -0.01717 -0.01681 0.38157 D79 -1.62670 -0.00006 0.00054 -0.02431 -0.02377 -1.65048 D80 -1.59347 -0.00043 0.00045 -0.02059 -0.02016 -1.61363 D81 2.53355 -0.00007 0.00037 -0.01626 -0.01592 2.51763 D82 0.50847 -0.00017 0.00052 -0.02340 -0.02289 0.48558 D83 -3.14022 -0.00002 -0.00002 -0.00110 -0.00112 -3.14134 D84 -0.00367 -0.00001 -0.00007 -0.00062 -0.00069 -0.00436 D85 0.00236 -0.00018 -0.00007 0.00272 0.00265 0.00501 D86 3.13891 -0.00017 -0.00012 0.00320 0.00308 -3.14120 D87 -0.02780 0.00012 0.00004 -0.00154 -0.00150 -0.02930 D88 3.11899 0.00012 0.00009 -0.00203 -0.00194 3.11704 D89 3.12934 0.00003 -0.00004 -0.00019 -0.00023 3.12911 D90 -0.00706 0.00003 0.00001 -0.00069 -0.00068 -0.00773 Item Value Threshold Converged? Maximum Force 0.002827 0.002500 NO RMS Force 0.000528 0.001667 YES Maximum Displacement 0.219449 0.010000 NO RMS Displacement 0.031612 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608437 0.000000 3 O 1.610682 2.464273 0.000000 4 O 1.631948 2.507196 2.590505 0.000000 5 O 6.997598 5.457279 7.761368 7.550833 0.000000 6 O 5.649100 4.444533 6.832725 6.190611 2.675392 7 O 4.463520 2.915351 5.064026 4.720225 3.298889 8 O 1.472622 2.663375 2.588915 2.603169 7.541003 9 O 6.484275 5.274980 7.427426 6.043889 4.243536 10 O 9.384664 8.277637 9.691104 8.719231 7.448295 11 N 6.635064 5.174399 7.157334 6.552735 3.542283 12 N 7.730361 6.540074 8.315800 7.152352 5.572802 13 C 2.636016 1.447566 3.846428 3.042734 4.586979 14 C 5.858393 4.291733 6.453211 6.089232 2.398901 15 C 3.919640 2.405840 4.829215 4.435117 3.130611 16 C 6.296926 4.784732 7.170514 6.581620 1.436731 17 C 5.160925 3.797786 6.260777 5.485125 2.436910 18 C 6.810199 5.511712 7.518141 6.422695 4.319286 19 C 8.458400 7.253797 8.808275 7.931531 6.261586 20 C 7.363302 5.927429 7.615287 7.305872 4.410674 21 C 8.225144 6.903944 8.412769 7.957940 5.667174 22 H 2.154864 3.303340 3.141260 0.970121 8.277652 23 H 2.165190 2.495842 0.970033 2.803329 7.528214 24 H 7.777060 6.277481 8.629102 8.285403 0.967823 25 H 6.074398 4.775280 7.101728 6.781467 2.124660 26 H 8.085192 7.016238 8.768189 7.337074 6.258159 27 H 2.825285 2.088223 4.240246 3.379486 4.870234 28 H 2.951095 2.081342 4.192546 2.730231 5.049993 29 H 6.341805 4.741493 6.741379 6.766357 2.311621 30 H 4.072468 2.576221 4.796500 4.942689 3.055673 31 H 7.083582 5.632996 8.030587 7.178197 2.091445 32 H 5.226478 4.041599 6.464317 5.242917 3.325934 33 H 7.419973 5.937548 7.529277 7.580783 4.257757 34 H 8.936237 7.639780 8.960843 8.710142 6.434651 6 7 8 9 10 6 O 0.000000 7 O 3.605411 0.000000 8 O 5.792318 5.484473 0.000000 9 O 4.381361 3.112130 7.384208 0.000000 10 O 8.629478 6.000324 10.670375 4.567598 0.000000 11 N 4.835787 2.337479 7.724498 2.309441 4.059374 12 N 6.429999 4.167594 8.882513 2.284114 2.285143 13 C 3.245159 2.411012 3.319078 4.208165 7.828547 14 C 3.638513 1.418413 6.802276 2.798191 5.511658 15 C 2.475553 1.434196 4.617597 3.671069 7.272257 16 C 2.467988 2.398205 6.965608 2.842260 6.441086 17 C 1.404750 2.361614 5.646297 3.133442 7.292409 18 C 5.062116 3.003127 7.867865 1.221674 3.588277 19 C 7.485894 4.838147 9.715665 3.618311 1.219129 20 C 6.055043 3.222327 8.564861 3.550031 3.574423 21 C 7.240129 4.361332 9.502015 4.070315 2.393212 22 H 6.685976 5.586245 2.605440 6.683405 9.465253 23 H 6.903275 4.643785 3.408400 7.045094 8.939504 24 H 2.879490 4.154433 8.232762 4.558337 7.830072 25 H 0.976409 3.752504 6.237927 4.877953 8.859629 26 H 6.838544 4.864967 9.191443 2.474016 2.476646 27 H 2.953251 3.345087 2.985745 4.836630 8.767422 28 H 3.767180 2.599015 3.767963 3.632294 7.218705 29 H 4.136162 2.079118 7.278313 3.833982 5.927583 30 H 2.614762 2.084111 4.628346 4.662009 8.045662 31 H 3.020758 3.190239 7.751622 2.428030 6.077922 32 H 2.025615 2.796098 5.713105 2.577928 7.034732 33 H 6.144925 3.330104 8.598231 4.386211 4.505358 34 H 8.170480 5.196061 10.255366 5.151061 2.703647 11 12 13 14 15 11 N 0.000000 12 N 2.334551 0.000000 13 C 4.540867 5.844066 0.000000 14 C 1.461006 3.683213 3.617889 0.000000 15 C 3.523162 5.263925 1.509300 2.324333 0.000000 16 C 2.562794 4.388736 3.749734 1.547803 2.410280 17 C 3.540201 5.105343 2.545781 2.440216 1.543489 18 C 1.405390 1.376401 4.684806 2.472630 3.977259 19 C 2.843472 1.413769 6.771984 4.295724 6.117191 20 C 1.382954 2.675066 5.564824 2.453226 4.561181 21 C 2.408318 2.384661 6.577462 3.716521 5.732913 22 H 7.396412 7.879945 3.709196 6.930078 5.177753 23 H 6.583801 7.704901 3.880129 6.003601 4.683195 24 H 4.130705 5.946261 5.293527 3.182288 3.911011 25 H 4.915789 6.748145 3.766598 3.604473 2.734602 26 H 3.241968 1.013525 6.240771 4.485678 5.826934 27 H 5.407041 6.693362 1.095707 4.387217 2.132526 28 H 4.355857 5.236868 1.094247 3.755968 2.150016 29 H 2.053690 4.387291 4.295453 1.096552 2.907838 30 H 4.158103 6.135126 2.140723 2.788580 1.101202 31 H 2.647902 3.995495 4.488282 2.211993 3.318491 32 H 3.698874 4.771242 2.640894 2.965595 2.171553 33 H 2.081510 3.756115 5.731181 2.567921 4.613662 34 H 3.387472 3.375636 7.450786 4.574967 6.595609 16 17 18 19 20 16 C 0.000000 17 C 1.550285 0.000000 18 C 3.057259 3.735201 0.000000 19 C 5.265121 6.149184 2.516800 0.000000 20 C 3.736645 4.802697 2.422998 2.426890 0.000000 21 C 4.910880 5.941438 2.848832 1.451523 1.349776 22 H 7.300772 6.101497 7.167232 8.720174 8.203781 23 H 6.899619 6.166964 6.996133 8.083578 6.913066 24 H 1.963948 2.917551 4.737450 6.687478 5.021696 25 H 2.457200 1.909478 5.378903 7.679944 6.008974 26 H 4.996946 5.554908 2.026473 2.069476 3.688503 27 H 4.173037 2.729119 5.484279 7.710663 6.511677 28 H 3.957093 2.851720 4.197312 6.246844 5.422620 29 H 2.140652 3.173990 3.339470 4.718588 2.478000 30 H 2.849691 2.179189 4.854445 6.861205 5.021665 31 H 1.088430 2.206615 2.760989 4.976604 3.863390 32 H 2.173863 1.091968 3.472565 5.975083 5.054198 33 H 3.904897 5.006756 3.364158 3.428136 1.083707 34 H 5.824065 6.898339 3.929599 2.185283 2.123742 21 22 23 24 25 21 C 0.000000 22 H 8.831566 0.000000 23 H 7.644808 3.534923 0.000000 24 H 6.194129 8.963572 8.431644 0.000000 25 H 7.266104 7.338867 7.135780 2.342033 0.000000 26 H 3.302677 7.975851 8.202038 6.552165 7.264232 27 H 7.557999 3.809962 4.499512 5.458534 3.570021 28 H 6.269042 3.371331 4.136630 5.699189 4.424739 29 H 3.826811 7.644861 6.253186 3.162465 3.844252 30 H 6.282921 5.680309 4.708514 3.889233 2.530717 31 H 4.847931 7.851755 7.742881 2.167001 3.144967 32 H 6.027429 5.772606 6.385984 3.652757 2.794428 33 H 2.130711 8.513838 6.818424 4.943291 5.941918 34 H 1.080805 9.605165 8.134597 6.971234 8.124703 26 27 28 29 30 26 H 0.000000 27 H 7.020075 0.000000 28 H 5.501543 1.793817 0.000000 29 H 5.283997 5.040286 4.614192 0.000000 30 H 6.780007 2.513632 3.051030 2.977662 0.000000 31 H 4.481228 4.872196 4.483232 2.873455 3.892791 32 H 5.036336 2.783384 2.541141 3.900510 3.057777 33 H 4.769143 6.663749 5.784276 2.125707 4.837553 34 H 4.215973 8.458156 7.191121 4.489278 7.046824 31 32 33 34 31 H 0.000000 32 H 2.378900 0.000000 33 H 4.241281 5.466800 0.000000 34 H 5.809330 7.052827 2.484737 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.078774 -1.073455 0.060232 2 8 0 -2.714836 -0.347622 0.507344 3 8 0 -4.350885 -1.979217 1.364014 4 8 0 -3.537562 -2.093636 -1.092840 5 8 0 1.238140 3.389570 0.942398 6 8 0 -0.805630 3.452908 -0.782918 7 8 0 0.122950 0.295266 0.688823 8 8 0 -5.232002 -0.258965 -0.358440 9 8 0 1.993446 0.238648 -1.797821 10 8 0 5.130149 -2.802811 -0.466067 11 7 0 2.440640 0.092282 0.463178 12 7 0 3.565295 -1.253809 -1.077380 13 6 0 -1.990964 0.449243 -0.460366 14 6 0 1.349161 0.996491 0.817603 15 6 0 -0.895330 1.205342 0.250892 16 6 0 1.234468 2.305458 -0.000409 17 6 0 -0.163047 2.209364 -0.664563 18 6 0 2.618416 -0.274173 -0.881898 19 6 0 4.332210 -1.950392 -0.115425 20 6 0 3.130192 -0.559696 1.469161 21 6 0 4.048595 -1.522483 1.242285 22 1 0 -4.226385 -2.206884 -1.766511 23 1 0 -3.533991 -2.383968 1.695412 24 1 0 1.665300 4.149152 0.521386 25 1 0 -0.618122 3.918756 0.054459 26 1 0 3.715090 -1.520993 -2.043509 27 1 0 -2.672368 1.169033 -0.927448 28 1 0 -1.564623 -0.210815 -1.221899 29 1 0 1.525265 1.287429 1.860086 30 1 0 -1.323622 1.733092 1.117317 31 1 0 2.032490 2.419744 -0.731695 32 1 0 -0.061826 1.789314 -1.667411 33 1 0 2.887227 -0.225939 2.471156 34 1 0 4.583268 -1.993463 2.054962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4023281 0.1472282 0.1214056 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1970.4304331932 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73138904 A.U. after 12 cycles Convg = 0.6902D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002961828 RMS 0.000558433 Step number 21 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 3.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00154 0.00240 0.00335 0.00896 Eigenvalues --- 0.01600 0.02047 0.02422 0.02445 0.02604 Eigenvalues --- 0.02660 0.02672 0.02808 0.02848 0.03088 Eigenvalues --- 0.03232 0.03641 0.04065 0.04335 0.04547 Eigenvalues --- 0.05101 0.05211 0.05259 0.05413 0.05502 Eigenvalues --- 0.05814 0.05851 0.06133 0.06231 0.06756 Eigenvalues --- 0.07334 0.07986 0.08634 0.10691 0.11591 Eigenvalues --- 0.13675 0.14130 0.14172 0.14435 0.14644 Eigenvalues --- 0.15347 0.15917 0.16003 0.16056 0.16136 Eigenvalues --- 0.16182 0.17062 0.17708 0.19247 0.19881 Eigenvalues --- 0.20821 0.21492 0.21827 0.22137 0.22407 Eigenvalues --- 0.22819 0.23370 0.24469 0.25034 0.25495 Eigenvalues --- 0.25781 0.27797 0.28312 0.31603 0.33631 Eigenvalues --- 0.33914 0.33980 0.34231 0.34286 0.34917 Eigenvalues --- 0.36822 0.37645 0.39104 0.41108 0.44395 Eigenvalues --- 0.45157 0.45909 0.48385 0.48497 0.50802 Eigenvalues --- 0.51142 0.51635 0.52334 0.53432 0.57504 Eigenvalues --- 0.60769 0.60962 0.61978 0.66953 0.76405 Eigenvalues --- 0.77314 0.93495 0.94266 0.95868 0.99660 Eigenvalues --- 1.023081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.873 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.64711 -1.64711 Cosine: 0.873 > 0.500 Length: 1.379 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.08249306 RMS(Int)= 0.01817346 Iteration 2 RMS(Cart)= 0.01793679 RMS(Int)= 0.00125285 Iteration 3 RMS(Cart)= 0.00121295 RMS(Int)= 0.00025251 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00025250 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03950 -0.00026 -0.00338 -0.00521 -0.00858 3.03092 R2 3.04375 -0.00179 -0.00243 -0.00654 -0.00897 3.03478 R3 3.08393 -0.00296 0.00122 -0.00559 -0.00437 3.07957 R4 2.78285 0.00152 -0.00017 0.00166 0.00149 2.78435 R5 2.73550 -0.00098 -0.00005 -0.00373 -0.00379 2.73172 R6 1.83310 0.00183 -0.00066 0.00187 0.00121 1.83430 R7 1.83326 0.00157 -0.00023 0.00206 0.00182 1.83509 R8 2.71503 -0.00046 0.00020 -0.00357 -0.00337 2.71166 R9 1.82892 0.00084 0.00198 0.00282 0.00481 1.83373 R10 2.65459 0.00093 0.00326 0.00449 0.00775 2.66234 R11 1.84515 -0.00144 0.00020 -0.00277 -0.00258 1.84257 R12 2.68041 -0.00071 -0.00146 -0.00405 -0.00543 2.67498 R13 2.71024 -0.00101 -0.00109 -0.00322 -0.00449 2.70575 R14 2.30863 -0.00059 0.00040 -0.00085 -0.00045 2.30818 R15 2.30382 -0.00052 0.00008 -0.00088 -0.00081 2.30301 R16 2.76090 -0.00007 0.00081 0.00453 0.00534 2.76624 R17 2.65580 -0.00050 0.00042 -0.00122 -0.00081 2.65500 R18 2.61340 0.00083 -0.00005 0.00176 0.00171 2.61512 R19 2.60102 0.00212 -0.00141 0.00382 0.00241 2.60343 R20 2.67164 0.00053 0.00037 0.00033 0.00070 2.67234 R21 1.91528 0.00070 0.00027 0.00153 0.00180 1.91708 R22 2.85216 0.00012 0.00131 0.00216 0.00347 2.85564 R23 2.07059 -0.00003 0.00049 0.00022 0.00070 2.07129 R24 2.06783 0.00013 -0.00063 0.00011 -0.00052 2.06730 R25 2.92492 0.00026 -0.00824 -0.00242 -0.01038 2.91454 R26 2.07218 0.00003 -0.00013 -0.00003 -0.00016 2.07202 R27 2.91677 0.00023 0.00010 0.00131 0.00114 2.91791 R28 2.08097 -0.00012 -0.00009 -0.00053 -0.00063 2.08034 R29 2.92961 -0.00036 0.00501 0.00018 0.00527 2.93488 R30 2.05683 0.00078 0.00032 0.00304 0.00336 2.06019 R31 2.06352 0.00005 -0.00109 -0.00168 -0.00276 2.06076 R32 2.74298 0.00233 -0.00143 0.00458 0.00315 2.74613 R33 2.55071 -0.00037 0.00017 -0.00106 -0.00088 2.54982 R34 2.04791 0.00058 0.00006 0.00142 0.00148 2.04939 R35 2.04243 0.00058 0.00026 0.00156 0.00181 2.04424 A1 1.74367 0.00001 -0.00094 0.00025 -0.00069 1.74298 A2 1.76939 -0.00026 0.00098 -0.00028 0.00070 1.77008 A3 2.08692 -0.00002 0.00141 0.00003 0.00143 2.08835 A4 1.85086 0.00047 0.00064 0.00256 0.00321 1.85407 A5 1.99200 -0.00021 0.00164 -0.00070 0.00094 1.99294 A6 1.98732 0.00007 -0.00352 -0.00134 -0.00485 1.98246 A7 2.07903 0.00086 0.00312 0.00714 0.01026 2.08929 A8 1.94863 0.00071 -0.00077 0.00523 0.00446 1.95309 A9 1.90514 0.00044 -0.00187 0.00258 0.00071 1.90586 A10 1.88376 -0.00022 -0.01170 -0.00567 -0.01737 1.86639 A11 1.83615 0.00005 0.00379 0.00920 0.01299 1.84914 A12 1.90478 -0.00013 0.00743 0.00992 0.01559 1.92037 A13 2.08066 -0.00175 -0.00093 -0.00417 -0.00510 2.07556 A14 2.08037 0.00130 0.00005 0.00430 0.00435 2.08472 A15 2.10621 0.00046 0.00005 0.00052 0.00057 2.10678 A16 2.24878 -0.00018 0.00004 -0.00019 -0.00016 2.24862 A17 2.00941 -0.00006 0.00080 -0.00081 -0.00001 2.00940 A18 2.02477 0.00024 -0.00081 0.00098 0.00017 2.02494 A19 1.90048 -0.00005 0.00177 0.00155 0.00332 1.90380 A20 1.91306 0.00000 0.00034 -0.00012 0.00022 1.91328 A21 1.90500 0.00015 -0.00148 0.00127 -0.00020 1.90480 A22 1.89994 0.00000 0.00056 0.00103 0.00158 1.90152 A23 1.92550 -0.00018 -0.00196 -0.00469 -0.00666 1.91884 A24 1.91972 0.00008 0.00080 0.00097 0.00177 1.92149 A25 1.89426 0.00023 -0.00034 0.00279 0.00269 1.89695 A26 1.88183 0.00045 0.00267 0.00390 0.00590 1.88773 A27 1.93512 -0.00030 0.00260 -0.00183 0.00089 1.93602 A28 2.03817 -0.00082 -0.00603 -0.00589 -0.01155 2.02662 A29 1.84924 0.00016 -0.00308 -0.00525 -0.00842 1.84082 A30 1.86498 0.00025 0.00451 0.00608 0.01054 1.87552 A31 1.91922 -0.00070 -0.00121 -0.00415 -0.00490 1.91432 A32 1.83074 0.00016 0.00964 0.01035 0.01886 1.84960 A33 1.91772 0.00045 -0.00249 0.00116 -0.00107 1.91665 A34 1.97226 0.00022 -0.00430 -0.00567 -0.00932 1.96294 A35 1.90554 0.00027 -0.00138 0.00250 0.00082 1.90636 A36 1.91711 -0.00040 0.00002 -0.00394 -0.00394 1.91318 A37 1.86621 0.00036 -0.01922 -0.00052 -0.01986 1.84635 A38 1.90732 0.00042 0.01816 0.00276 0.02112 1.92844 A39 1.93884 -0.00046 -0.00408 -0.00356 -0.00818 1.93066 A40 1.81398 -0.00054 0.00591 0.00265 0.00808 1.82206 A41 1.97094 0.00003 -0.00327 -0.00348 -0.00668 1.96426 A42 1.96017 0.00022 0.00297 0.00257 0.00578 1.96595 A43 1.99192 -0.00043 -0.00797 -0.00767 -0.01508 1.97684 A44 1.97532 0.00055 0.00042 0.00592 0.00677 1.98209 A45 1.88132 0.00001 -0.00695 -0.00695 -0.01412 1.86720 A46 1.78637 0.00001 0.00378 0.00271 0.00524 1.79161 A47 1.91607 0.00021 0.00630 0.00689 0.01325 1.92932 A48 1.91105 -0.00036 0.00579 0.00002 0.00605 1.91710 A49 2.14526 -0.00013 -0.00062 0.00049 -0.00014 2.14512 A50 2.14625 0.00022 0.00062 -0.00057 0.00004 2.14629 A51 1.99164 -0.00009 0.00009 0.00001 0.00009 1.99173 A52 2.09885 0.00054 -0.00098 0.00192 0.00094 2.09979 A53 2.21810 -0.00021 0.00101 -0.00074 0.00027 2.21837 A54 1.96622 -0.00033 -0.00005 -0.00116 -0.00122 1.96500 A55 2.15708 0.00008 -0.00066 -0.00027 -0.00093 2.15614 A56 1.99939 -0.00012 -0.00074 -0.00171 -0.00244 1.99694 A57 2.12661 0.00003 0.00137 0.00201 0.00339 2.13000 A58 2.09491 0.00004 0.00057 0.00074 0.00131 2.09622 A59 2.06940 -0.00026 0.00044 -0.00201 -0.00157 2.06782 A60 2.11887 0.00022 -0.00101 0.00128 0.00027 2.11914 D1 2.99590 0.00055 -0.03292 0.00644 -0.02648 2.96941 D2 1.09793 0.00012 -0.03359 0.00375 -0.02985 1.06808 D3 -1.10231 0.00026 -0.03069 0.00575 -0.02494 -1.12725 D4 -0.72678 -0.00000 0.02653 0.00943 0.03596 -0.69082 D5 1.10560 -0.00016 0.02741 0.00988 0.03729 1.14290 D6 -2.97552 0.00014 0.02449 0.00963 0.03412 -2.94140 D7 -2.57849 -0.00005 0.03000 0.01089 0.04089 -2.53760 D8 1.89106 -0.00011 0.03050 0.01001 0.04050 1.93156 D9 -0.31384 -0.00023 0.03029 0.00987 0.04016 -0.27368 D10 2.97484 0.00012 -0.04109 -0.00857 -0.04966 2.92518 D11 0.89816 0.00014 -0.04303 -0.01067 -0.05370 0.84446 D12 -1.20539 -0.00004 -0.04330 -0.01258 -0.05588 -1.26127 D13 2.58182 0.00025 0.26886 0.05439 0.32380 2.90563 D14 -1.74821 0.00000 0.27478 0.05849 0.33286 -1.41535 D15 0.42415 0.00026 0.28852 0.06126 0.34964 0.77378 D16 1.32488 -0.00033 -0.08636 -0.06356 -0.15047 1.17441 D17 -0.70904 -0.00044 -0.08598 -0.06593 -0.15146 -0.86050 D18 -2.82510 -0.00035 -0.08871 -0.06489 -0.15350 -2.97860 D19 -2.55272 0.00069 0.02540 0.04907 0.07464 -2.47808 D20 -0.32976 0.00012 0.01946 0.04619 0.06597 -0.26379 D21 1.70619 0.00052 0.02787 0.05479 0.08272 1.78891 D22 2.70875 -0.00008 -0.03710 -0.05290 -0.09020 2.61855 D23 0.58311 -0.00006 -0.03703 -0.05003 -0.08758 0.49552 D24 -1.47657 0.00011 -0.04114 -0.05169 -0.09292 -1.56949 D25 1.24919 -0.00016 -0.01150 -0.03050 -0.04222 1.20697 D26 -0.88108 -0.00037 -0.01048 -0.03373 -0.04398 -0.92506 D27 -2.95490 -0.00031 -0.01030 -0.03406 -0.04436 -2.99926 D28 -1.70284 -0.00024 -0.00662 -0.03440 -0.04124 -1.74408 D29 2.45007 -0.00045 -0.00560 -0.03763 -0.04300 2.40707 D30 0.37626 -0.00038 -0.00542 -0.03796 -0.04338 0.33288 D31 0.14235 0.00003 -0.00174 -0.00345 -0.00519 0.13716 D32 -3.00746 -0.00055 0.00655 -0.01370 -0.00716 -3.01461 D33 3.09150 0.00020 -0.00670 0.00092 -0.00578 3.08573 D34 -0.05830 -0.00039 0.00159 -0.00933 -0.00774 -0.06604 D35 3.00766 0.00003 -0.00586 0.00773 0.00187 3.00953 D36 -0.14964 0.00013 -0.00779 0.01031 0.00252 -0.14712 D37 0.05847 0.00019 -0.00080 0.00428 0.00348 0.06196 D38 -3.09882 0.00030 -0.00273 0.00686 0.00413 -3.09469 D39 -3.11194 -0.00033 0.00917 -0.00301 0.00616 -3.10577 D40 0.03788 0.00025 0.00088 0.00724 0.00813 0.04601 D41 0.00574 -0.00039 0.01032 -0.00396 0.00636 0.01210 D42 -3.12763 0.00019 0.00204 0.00629 0.00832 -3.11930 D43 3.13441 -0.00025 0.00195 -0.00372 -0.00177 3.13264 D44 -0.01158 0.00009 -0.00379 0.00031 -0.00348 -0.01506 D45 0.01691 -0.00018 0.00077 -0.00273 -0.00197 0.01494 D46 -3.12908 0.00015 -0.00497 0.00129 -0.00368 -3.13276 D47 1.21601 0.00014 -0.00617 -0.00317 -0.00896 1.20705 D48 -3.02817 0.00001 0.00243 0.00352 0.00561 -3.02257 D49 -0.88921 -0.00016 -0.00149 -0.00360 -0.00514 -0.89435 D50 -2.98231 0.00011 -0.00440 -0.00180 -0.00581 -2.98812 D51 -0.94331 -0.00001 0.00421 0.00489 0.00876 -0.93455 D52 1.19565 -0.00018 0.00028 -0.00223 -0.00199 1.19367 D53 -0.87427 0.00010 -0.00427 -0.00285 -0.00674 -0.88100 D54 1.16473 -0.00003 0.00433 0.00384 0.00783 1.17256 D55 -2.97949 -0.00020 0.00041 -0.00328 -0.00292 -2.98240 D56 1.96015 0.00015 0.02144 -0.01911 0.00219 1.96235 D57 -0.05637 -0.00022 0.00629 -0.02321 -0.01678 -0.07315 D58 -2.18529 -0.00015 0.00063 -0.02613 -0.02537 -2.21067 D59 -2.18629 0.00025 0.01891 -0.01642 0.00234 -2.18395 D60 2.08037 -0.00013 0.00376 -0.02052 -0.01664 2.06374 D61 -0.04855 -0.00005 -0.00190 -0.02344 -0.02522 -0.07377 D62 -0.12098 0.00013 0.01458 -0.02229 -0.00782 -0.12880 D63 -2.13751 -0.00024 -0.00057 -0.02638 -0.02680 -2.16431 D64 2.01675 -0.00017 -0.00623 -0.02931 -0.03539 1.98137 D65 -2.72678 -0.00066 0.04208 0.02915 0.07136 -2.65542 D66 -0.58607 -0.00021 0.04078 0.03403 0.07487 -0.51120 D67 1.44236 -0.00053 0.05192 0.03834 0.09029 1.53265 D68 1.46580 -0.00004 0.03971 0.03068 0.07044 1.53625 D69 -2.67666 0.00042 0.03842 0.03556 0.07395 -2.60271 D70 -0.64824 0.00010 0.04955 0.03987 0.08937 -0.55887 D71 -0.66669 -0.00025 0.04446 0.03426 0.07859 -0.58810 D72 1.47402 0.00020 0.04317 0.03914 0.08210 1.55612 D73 -2.78073 -0.00012 0.05430 0.04345 0.09752 -2.68322 D74 0.54619 -0.00046 -0.02333 -0.01330 -0.03666 0.50954 D75 -1.60574 -0.00025 -0.01635 -0.00897 -0.02542 -1.63116 D76 2.64540 -0.00033 -0.02783 -0.01821 -0.04590 2.59950 D77 2.53350 -0.00014 -0.03466 -0.01142 -0.04623 2.48727 D78 0.38157 0.00008 -0.02768 -0.00709 -0.03499 0.34658 D79 -1.65048 -0.00001 -0.03916 -0.01633 -0.05547 -1.70595 D80 -1.61363 -0.00032 -0.03320 -0.01252 -0.04587 -1.65950 D81 2.51763 -0.00011 -0.02623 -0.00819 -0.03464 2.48299 D82 0.48558 -0.00020 -0.03770 -0.01743 -0.05512 0.43046 D83 -3.14134 0.00006 -0.00184 -0.00172 -0.00356 3.13828 D84 -0.00436 0.00009 -0.00114 -0.00178 -0.00291 -0.00727 D85 0.00501 -0.00031 0.00437 -0.00609 -0.00171 0.00330 D86 -3.14120 -0.00028 0.00508 -0.00614 -0.00106 3.14093 D87 -0.02930 0.00021 -0.00247 0.00409 0.00162 -0.02768 D88 3.11704 0.00018 -0.00320 0.00415 0.00095 3.11800 D89 3.12911 0.00010 -0.00038 0.00136 0.00098 3.13009 D90 -0.00773 0.00007 -0.00111 0.00143 0.00031 -0.00742 Item Value Threshold Converged? Maximum Force 0.002962 0.002500 NO RMS Force 0.000558 0.001667 YES Maximum Displacement 0.400581 0.010000 NO RMS Displacement 0.086071 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603894 0.000000 3 O 1.605936 2.456444 0.000000 4 O 1.629638 2.502615 2.587996 0.000000 5 O 7.051880 5.517857 7.822323 7.589119 0.000000 6 O 5.646988 4.450017 6.827988 6.189222 2.702053 7 O 4.466168 2.907597 5.046087 4.768873 3.281567 8 O 1.473413 2.661174 2.586298 2.597735 7.596592 9 O 6.238649 5.047894 7.171692 5.783973 4.263885 10 O 9.258344 8.166195 9.546978 8.591720 7.419174 11 N 6.584888 5.125613 7.101089 6.512406 3.516312 12 N 7.557836 6.384637 8.125709 6.972269 5.560097 13 C 2.638205 1.445562 3.838011 3.029903 4.627771 14 C 5.858646 4.292745 6.449578 6.104034 2.375307 15 C 3.917042 2.408588 4.823241 4.445796 3.170206 16 C 6.290599 4.785491 7.165969 6.570072 1.434947 17 C 5.150812 3.794441 6.249643 5.476199 2.455891 18 C 6.644299 5.356555 7.338999 6.253901 4.315158 19 C 8.351961 7.157409 8.687401 7.827301 6.233056 20 C 7.379976 5.940975 7.633046 7.336390 4.365068 21 C 8.208856 6.886092 8.393799 7.954048 5.622728 22 H 2.153945 3.289837 3.156969 0.971087 8.290234 23 H 2.164321 2.478860 0.970671 2.821943 7.570451 24 H 7.654470 6.181772 8.541742 8.164816 0.970366 25 H 5.973221 4.690132 6.995564 6.700550 2.249811 26 H 7.854085 6.814055 8.515996 7.085643 6.254131 27 H 2.810779 2.086921 4.232953 3.316587 4.937647 28 H 2.981064 2.079249 4.186655 2.751313 5.043237 29 H 6.401637 4.804238 6.804798 6.832962 2.291583 30 H 4.056143 2.583301 4.795184 4.941323 3.154670 31 H 7.052435 5.610588 7.999188 7.132900 2.085523 32 H 5.200776 4.025831 6.440862 5.221077 3.332325 33 H 7.511913 6.021734 7.635138 7.686976 4.197004 34 H 8.962953 7.659642 8.992293 8.751684 6.383475 6 7 8 9 10 6 O 0.000000 7 O 3.597708 0.000000 8 O 5.785170 5.477848 0.000000 9 O 4.378765 3.063638 7.157406 0.000000 10 O 8.625316 6.010057 10.553535 4.569129 0.000000 11 N 4.832219 2.339736 7.676303 2.308765 4.060351 12 N 6.426143 4.158946 8.724434 2.285070 2.285725 13 C 3.266869 2.406478 3.336782 3.977281 7.704847 14 C 3.634499 1.415540 6.797505 2.792621 5.515934 15 C 2.467295 1.431820 4.606436 3.558459 7.240681 16 C 2.479199 2.396517 6.958642 2.858215 6.426687 17 C 1.408850 2.377233 5.632329 3.093983 7.275849 18 C 5.058323 2.979965 7.715847 1.221434 3.589812 19 C 7.482393 4.847704 9.617548 3.619371 1.218702 20 C 6.052275 3.248917 8.576998 3.550435 3.575704 21 C 7.235715 4.384431 9.485063 4.070148 2.394522 22 H 6.653381 5.622413 2.593063 6.407968 9.332515 23 H 6.888433 4.617032 3.406460 6.788063 8.793887 24 H 2.652776 4.103500 8.073797 4.632494 7.966988 25 H 0.975046 3.688482 6.122337 4.925296 8.899057 26 H 6.834562 4.849692 8.978477 2.475570 2.478256 27 H 2.986981 3.342741 2.993657 4.602501 8.632056 28 H 3.802039 2.590529 3.832023 3.336011 7.029187 29 H 4.142825 2.077176 7.329813 3.833524 5.922380 30 H 2.572709 2.081037 4.582959 4.586526 8.063912 31 H 3.056391 3.194878 7.726667 2.489898 6.046388 32 H 2.017807 2.866438 5.678011 2.559012 7.045128 33 H 6.140221 3.367548 8.677471 4.385267 4.508805 34 H 8.167324 5.228391 10.277693 5.151825 2.704270 11 12 13 14 15 11 N 0.000000 12 N 2.335324 0.000000 13 C 4.470276 5.683343 0.000000 14 C 1.463829 3.684966 3.599350 0.000000 15 C 3.508849 5.206099 1.511138 2.332853 0.000000 16 C 2.551308 4.382542 3.733508 1.542308 2.418005 17 C 3.532878 5.081922 2.539930 2.445778 1.544094 18 C 1.404964 1.377678 4.521653 2.471011 3.909209 19 C 2.844851 1.414140 6.660047 4.300396 6.090154 20 C 1.383861 2.676694 5.542996 2.459587 4.581676 21 C 2.408106 2.385397 6.527628 3.721391 5.739358 22 H 7.343325 7.690573 3.680616 6.927630 5.165798 23 H 6.519982 7.511101 3.857460 5.990525 4.669560 24 H 4.222015 6.063441 5.166370 3.211104 3.805754 25 H 4.943053 6.791008 3.713809 3.609549 2.663269 26 H 3.243385 1.014476 6.042468 4.486984 5.750032 27 H 5.340533 6.525150 1.096080 4.376787 2.135569 28 H 4.228228 5.008559 1.093969 3.696326 2.146614 29 H 2.049715 4.384319 4.328537 1.096465 2.955238 30 H 4.195914 6.122024 2.142683 2.842725 1.100869 31 H 2.624122 3.988027 4.449378 2.203763 3.319710 32 H 3.722572 4.773867 2.616492 3.002926 2.180622 33 H 2.081331 3.758338 5.764836 2.573175 4.665392 34 H 3.388556 3.376808 7.429182 4.581937 6.619565 16 17 18 19 20 16 C 0.000000 17 C 1.553072 0.000000 18 C 3.056987 3.710030 0.000000 19 C 5.251486 6.135110 2.518186 0.000000 20 C 3.717095 4.805224 2.423803 2.428867 0.000000 21 C 4.890257 5.937352 2.848965 1.453192 1.349308 22 H 7.263591 6.063998 6.987246 8.609832 8.224282 23 H 6.884051 6.148161 6.811601 7.959060 6.925315 24 H 1.952416 2.770103 4.834740 6.817847 5.127604 25 H 2.538550 1.921058 5.419237 7.717050 6.028677 26 H 4.994809 5.524908 2.028357 2.070669 3.691113 27 H 4.165155 2.718566 5.320969 7.591567 6.491896 28 H 3.902707 2.842172 3.969623 6.068573 5.339501 29 H 2.143760 3.195752 3.336860 4.713972 2.469604 30 H 2.899201 2.176583 4.830920 6.885253 5.101323 31 H 1.090208 2.214532 2.771800 4.945598 3.815666 32 H 2.179666 1.090505 3.475777 5.989249 5.087302 33 H 3.879877 5.017444 3.364230 3.431926 1.084492 34 H 5.801723 6.899908 3.930688 2.186572 2.124284 21 22 23 24 25 21 C 0.000000 22 H 8.821481 0.000000 23 H 7.621906 3.573021 0.000000 24 H 6.317449 8.797607 8.355408 0.000000 25 H 7.290926 7.227902 7.024706 2.245400 0.000000 26 H 3.304703 7.712052 7.949519 6.666577 7.312571 27 H 7.506241 3.718967 4.479771 5.311737 3.535594 28 H 6.154501 3.390289 4.107252 5.557295 4.395205 29 H 3.818477 7.694234 6.304204 3.229446 3.857999 30 H 6.347579 5.649478 4.708176 3.810964 2.406295 31 H 4.798837 7.779988 7.700149 2.228071 3.281927 32 H 6.053637 5.716859 6.363905 3.507580 2.806683 33 H 2.132923 8.608645 6.920125 5.031961 5.946912 34 H 1.081766 9.642606 8.163875 7.099084 8.146417 26 27 28 29 30 26 H 0.000000 27 H 6.807266 0.000000 28 H 5.235572 1.795007 0.000000 29 H 5.282479 5.088526 4.594682 0.000000 30 H 6.741987 2.516468 3.049085 3.091265 0.000000 31 H 4.486832 4.838177 4.399126 2.861691 3.935838 32 H 5.027877 2.716551 2.532270 3.941960 3.048027 33 H 4.772327 6.702014 5.756966 2.112577 4.955258 34 H 4.218292 8.434935 7.103767 4.481492 7.133142 31 32 33 34 31 H 0.000000 32 H 2.382815 0.000000 33 H 4.182774 5.506396 0.000000 34 H 5.752681 7.084345 2.488548 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.033275 -1.077322 0.088912 2 8 0 -2.671655 -0.346614 0.518484 3 8 0 -4.287809 -1.975259 1.395798 4 8 0 -3.502058 -2.095750 -1.067087 5 8 0 1.335805 3.433096 0.835981 6 8 0 -0.808079 3.470393 -0.808238 7 8 0 0.131390 0.381091 0.778303 8 8 0 -5.194594 -0.270299 -0.324606 9 8 0 1.805795 0.091863 -1.770930 10 8 0 5.033791 -2.866024 -0.464071 11 7 0 2.432727 0.114515 0.450969 12 7 0 3.430508 -1.352733 -1.067370 13 6 0 -1.933456 0.423670 -0.456902 14 6 0 1.373985 1.058204 0.813341 15 6 0 -0.883221 1.244955 0.254459 16 6 0 1.258841 2.319895 -0.066200 17 6 0 -0.158832 2.225349 -0.693335 18 6 0 2.501379 -0.354539 -0.871603 19 6 0 4.266688 -1.984554 -0.117950 20 6 0 3.194876 -0.468574 1.448069 21 6 0 4.088055 -1.454658 1.223343 22 1 0 -4.184193 -2.184486 -1.752525 23 1 0 -3.463060 -2.351363 1.742986 24 1 0 1.483023 4.225388 0.295416 25 1 0 -0.726202 3.896817 0.064787 26 1 0 3.507214 -1.688825 -2.021477 27 1 0 -2.615883 1.099210 -0.985418 28 1 0 -1.456143 -0.258868 -1.166185 29 1 0 1.611834 1.387695 1.831721 30 1 0 -1.356141 1.805795 1.075262 31 1 0 2.046873 2.379202 -0.817228 32 1 0 -0.091902 1.807089 -1.698214 33 1 0 3.028708 -0.057368 2.437725 34 1 0 4.681781 -1.871370 2.025874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3971607 0.1508329 0.1231501 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1975.6756151143 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73163882 A.U. after 13 cycles Convg = 0.8801D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002849092 RMS 0.000570498 Step number 22 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.17D-01 RLast= 7.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00067 0.00126 0.00240 0.00338 0.00891 Eigenvalues --- 0.01446 0.02045 0.02392 0.02448 0.02605 Eigenvalues --- 0.02661 0.02673 0.02809 0.02848 0.03079 Eigenvalues --- 0.03156 0.03652 0.04105 0.04368 0.04540 Eigenvalues --- 0.05002 0.05181 0.05284 0.05420 0.05491 Eigenvalues --- 0.05832 0.05891 0.06079 0.06297 0.06652 Eigenvalues --- 0.07372 0.07854 0.08711 0.10692 0.11586 Eigenvalues --- 0.13724 0.14163 0.14387 0.14438 0.14887 Eigenvalues --- 0.15504 0.15962 0.16021 0.16062 0.16125 Eigenvalues --- 0.16230 0.17071 0.17733 0.19356 0.19986 Eigenvalues --- 0.20858 0.21425 0.21888 0.22200 0.22402 Eigenvalues --- 0.22762 0.23290 0.24465 0.25034 0.25441 Eigenvalues --- 0.25751 0.27823 0.28321 0.32557 0.33658 Eigenvalues --- 0.33902 0.33985 0.34235 0.34287 0.34876 Eigenvalues --- 0.37047 0.37599 0.38918 0.41084 0.43849 Eigenvalues --- 0.45350 0.45896 0.48365 0.48463 0.50226 Eigenvalues --- 0.51133 0.51618 0.52128 0.52856 0.57402 Eigenvalues --- 0.60291 0.60907 0.61435 0.67450 0.75693 Eigenvalues --- 0.77197 0.93404 0.94276 0.95851 0.99835 Eigenvalues --- 1.019451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.865 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.84781 0.15219 Cosine: 0.865 > 0.500 Length: 1.185 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.06722877 RMS(Int)= 0.00230332 Iteration 2 RMS(Cart)= 0.00293893 RMS(Int)= 0.00003981 Iteration 3 RMS(Cart)= 0.00001124 RMS(Int)= 0.00003909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003909 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03092 0.00285 0.00131 -0.00393 -0.00262 3.02830 R2 3.03478 0.00098 0.00136 -0.00532 -0.00395 3.03083 R3 3.07957 -0.00150 0.00066 -0.00605 -0.00539 3.07418 R4 2.78435 0.00091 -0.00023 0.00180 0.00157 2.78592 R5 2.73172 -0.00051 0.00058 -0.00368 -0.00311 2.72861 R6 1.83430 0.00108 -0.00018 0.00218 0.00199 1.83630 R7 1.83509 0.00049 -0.00028 0.00210 0.00182 1.83691 R8 2.71166 -0.00108 0.00051 -0.00383 -0.00332 2.70833 R9 1.83373 0.00023 -0.00073 0.00142 0.00068 1.83441 R10 2.66234 0.00072 -0.00118 0.00326 0.00208 2.66442 R11 1.84257 -0.00140 0.00039 -0.00265 -0.00226 1.84031 R12 2.67498 0.00003 0.00083 -0.00521 -0.00445 2.67053 R13 2.70575 -0.00059 0.00068 -0.00175 -0.00107 2.70468 R14 2.30818 0.00025 0.00007 -0.00071 -0.00064 2.30754 R15 2.30301 -0.00013 0.00012 -0.00091 -0.00079 2.30222 R16 2.76624 -0.00032 -0.00081 0.00598 0.00517 2.77140 R17 2.65500 -0.00113 0.00012 -0.00255 -0.00243 2.65257 R18 2.61512 -0.00002 -0.00026 0.00126 0.00100 2.61611 R19 2.60343 0.00113 -0.00037 0.00427 0.00391 2.60734 R20 2.67234 0.00025 -0.00011 0.00018 0.00008 2.67241 R21 1.91708 -0.00013 -0.00027 0.00124 0.00096 1.91804 R22 2.85564 0.00005 -0.00053 0.00212 0.00159 2.85723 R23 2.07129 -0.00017 -0.00011 -0.00007 -0.00018 2.07111 R24 2.06730 0.00016 0.00008 0.00027 0.00035 2.06766 R25 2.91454 0.00122 0.00158 0.00151 0.00305 2.91759 R26 2.07202 -0.00020 0.00003 -0.00020 -0.00017 2.07185 R27 2.91791 0.00058 -0.00017 0.00196 0.00184 2.91976 R28 2.08034 0.00007 0.00010 -0.00098 -0.00088 2.07946 R29 2.93488 -0.00212 -0.00080 -0.00162 -0.00238 2.93251 R30 2.06019 0.00074 -0.00051 0.00365 0.00314 2.06333 R31 2.06076 0.00030 0.00042 -0.00145 -0.00103 2.05972 R32 2.74613 0.00138 -0.00048 0.00534 0.00486 2.75099 R33 2.54982 -0.00007 0.00013 -0.00100 -0.00087 2.54896 R34 2.04939 0.00003 -0.00023 0.00130 0.00107 2.05046 R35 2.04424 -0.00008 -0.00028 0.00122 0.00095 2.04519 A1 1.74298 0.00000 0.00011 0.00103 0.00114 1.74412 A2 1.77008 0.00021 -0.00011 -0.00105 -0.00115 1.76893 A3 2.08835 -0.00037 -0.00022 -0.00071 -0.00093 2.08742 A4 1.85407 0.00012 -0.00049 0.00176 0.00127 1.85534 A5 1.99294 -0.00022 -0.00014 -0.00124 -0.00139 1.99156 A6 1.98246 0.00031 0.00074 0.00053 0.00127 1.98373 A7 2.08929 -0.00001 -0.00156 0.00578 0.00422 2.09351 A8 1.95309 0.00051 -0.00068 0.00602 0.00534 1.95843 A9 1.90586 0.00032 -0.00011 0.00407 0.00396 1.90982 A10 1.86639 0.00040 0.00264 0.00230 0.00494 1.87133 A11 1.84914 -0.00030 -0.00198 0.00521 0.00323 1.85237 A12 1.92037 -0.00027 -0.00237 0.01146 0.00876 1.92913 A13 2.07556 -0.00219 0.00078 -0.00479 -0.00404 2.07152 A14 2.08472 0.00167 -0.00066 0.00556 0.00488 2.08960 A15 2.10678 0.00054 -0.00009 0.00089 0.00080 2.10758 A16 2.24862 -0.00034 0.00002 -0.00073 -0.00071 2.24791 A17 2.00940 0.00002 0.00000 -0.00094 -0.00094 2.00846 A18 2.02494 0.00032 -0.00003 0.00167 0.00164 2.02658 A19 1.90380 -0.00069 -0.00051 -0.00013 -0.00064 1.90316 A20 1.91328 0.00027 -0.00003 -0.00096 -0.00099 1.91229 A21 1.90480 0.00027 0.00003 0.00275 0.00278 1.90758 A22 1.90152 -0.00000 -0.00024 0.00290 0.00266 1.90418 A23 1.91884 0.00022 0.00101 -0.00583 -0.00481 1.91403 A24 1.92149 -0.00007 -0.00027 0.00124 0.00097 1.92247 A25 1.89695 0.00014 -0.00041 0.00554 0.00521 1.90216 A26 1.88773 0.00030 -0.00090 0.00215 0.00106 1.88879 A27 1.93602 -0.00036 -0.00014 -0.00359 -0.00366 1.93236 A28 2.02662 -0.00070 0.00176 -0.00581 -0.00397 2.02265 A29 1.84082 0.00074 0.00128 -0.00571 -0.00447 1.83635 A30 1.87552 -0.00015 -0.00160 0.00704 0.00547 1.88099 A31 1.91432 -0.00034 0.00075 -0.00416 -0.00340 1.91092 A32 1.84960 -0.00029 -0.00287 0.00925 0.00630 1.85591 A33 1.91665 0.00028 0.00016 -0.00019 0.00001 1.91666 A34 1.96294 0.00068 0.00142 -0.00387 -0.00238 1.96056 A35 1.90636 -0.00003 -0.00012 0.00313 0.00299 1.90936 A36 1.91318 -0.00031 0.00060 -0.00408 -0.00349 1.90969 A37 1.84635 0.00173 0.00302 0.01155 0.01465 1.86100 A38 1.92844 -0.00108 -0.00321 -0.00827 -0.01149 1.91695 A39 1.93066 -0.00001 0.00125 -0.00046 0.00077 1.93142 A40 1.82206 -0.00066 -0.00123 0.00235 0.00102 1.82308 A41 1.96426 -0.00015 0.00102 -0.00473 -0.00366 1.96060 A42 1.96595 0.00020 -0.00088 0.00016 -0.00070 1.96525 A43 1.97684 0.00046 0.00230 -0.00385 -0.00153 1.97530 A44 1.98209 -0.00098 -0.00103 0.00420 0.00318 1.98526 A45 1.86720 0.00037 0.00215 -0.00301 -0.00087 1.86633 A46 1.79161 0.00088 -0.00080 0.00281 0.00195 1.79356 A47 1.92932 -0.00046 -0.00202 0.00318 0.00119 1.93051 A48 1.91710 -0.00031 -0.00092 -0.00308 -0.00395 1.91315 A49 2.14512 -0.00056 0.00002 0.00010 0.00012 2.14524 A50 2.14629 0.00048 -0.00001 -0.00074 -0.00075 2.14554 A51 1.99173 0.00008 -0.00001 0.00057 0.00056 1.99230 A52 2.09979 0.00040 -0.00014 0.00231 0.00217 2.10196 A53 2.21837 -0.00031 -0.00004 -0.00122 -0.00127 2.21711 A54 1.96500 -0.00008 0.00019 -0.00108 -0.00090 1.96410 A55 2.15614 0.00002 0.00014 -0.00028 -0.00013 2.15601 A56 1.99694 0.00030 0.00037 -0.00089 -0.00052 1.99642 A57 2.13000 -0.00032 -0.00052 0.00123 0.00070 2.13070 A58 2.09622 -0.00022 -0.00020 0.00051 0.00031 2.09653 A59 2.06782 -0.00008 0.00024 -0.00232 -0.00208 2.06574 A60 2.11914 0.00030 -0.00004 0.00180 0.00176 2.12089 D1 2.96941 0.00065 0.00403 0.03269 0.03672 3.00613 D2 1.06808 0.00048 0.00454 0.03083 0.03537 1.10345 D3 -1.12725 0.00013 0.00380 0.03148 0.03527 -1.09198 D4 -0.69082 -0.00032 -0.00547 -0.00538 -0.01085 -0.70167 D5 1.14290 -0.00006 -0.00568 -0.00569 -0.01136 1.13154 D6 -2.94140 0.00027 -0.00519 -0.00450 -0.00970 -2.95110 D7 -2.53760 -0.00019 -0.00622 -0.00666 -0.01288 -2.55048 D8 1.93156 -0.00030 -0.00616 -0.00790 -0.01406 1.91750 D9 -0.27368 -0.00031 -0.00611 -0.00799 -0.01410 -0.28778 D10 2.92518 0.00006 0.00756 0.01880 0.02636 2.95154 D11 0.84446 0.00032 0.00817 0.01592 0.02409 0.86856 D12 -1.26127 0.00007 0.00850 0.01328 0.02178 -1.23949 D13 2.90563 0.00033 -0.04928 -0.11743 -0.16663 2.73900 D14 -1.41535 -0.00002 -0.05066 -0.11248 -0.16322 -1.57857 D15 0.77378 -0.00055 -0.05321 -0.11863 -0.17184 0.60195 D16 1.17441 -0.00006 0.02290 -0.01694 0.00595 1.18036 D17 -0.86050 -0.00084 0.02305 -0.02080 0.00228 -0.85822 D18 -2.97860 -0.00010 0.02336 -0.01746 0.00588 -2.97272 D19 -2.47808 0.00060 -0.01136 0.06260 0.05125 -2.42683 D20 -0.26379 0.00003 -0.01004 0.06046 0.05047 -0.21332 D21 1.78891 -0.00018 -0.01259 0.06825 0.05565 1.84456 D22 2.61855 0.00023 0.01373 -0.06290 -0.04921 2.56934 D23 0.49552 -0.00023 0.01333 -0.06146 -0.04820 0.44732 D24 -1.56949 0.00016 0.01414 -0.06175 -0.04764 -1.61713 D25 1.20697 -0.00017 0.00643 -0.02692 -0.02057 1.18640 D26 -0.92506 -0.00018 0.00669 -0.03003 -0.02327 -0.94833 D27 -2.99926 -0.00012 0.00675 -0.03141 -0.02465 -3.02391 D28 -1.74408 -0.00032 0.00628 -0.03668 -0.03048 -1.77456 D29 2.40707 -0.00033 0.00654 -0.03979 -0.03317 2.37390 D30 0.33288 -0.00026 0.00660 -0.04117 -0.03456 0.29832 D31 0.13716 -0.00004 0.00079 -0.00725 -0.00644 0.13072 D32 -3.01461 -0.00050 0.00109 -0.01332 -0.01221 -3.02682 D33 3.08573 0.00023 0.00088 0.00315 0.00402 3.08975 D34 -0.06604 -0.00023 0.00118 -0.00292 -0.00174 -0.06779 D35 3.00953 -0.00003 -0.00028 0.01034 0.01008 3.01960 D36 -0.14712 0.00006 -0.00038 0.01459 0.01423 -0.13290 D37 0.06196 0.00012 -0.00053 0.00102 0.00049 0.06245 D38 -3.09469 0.00021 -0.00063 0.00527 0.00463 -3.09006 D39 -3.10577 -0.00039 -0.00094 -0.00407 -0.00500 -3.11077 D40 0.04601 0.00008 -0.00124 0.00200 0.00076 0.04677 D41 0.01210 -0.00045 -0.00097 -0.00463 -0.00559 0.00651 D42 -3.11930 0.00002 -0.00127 0.00144 0.00017 -3.11913 D43 3.13264 -0.00025 0.00027 0.00027 0.00054 3.13318 D44 -0.01506 0.00016 0.00053 0.00081 0.00134 -0.01372 D45 0.01494 -0.00019 0.00030 0.00086 0.00116 0.01611 D46 -3.13276 0.00022 0.00056 0.00140 0.00196 -3.13080 D47 1.20705 0.00010 0.00136 -0.00907 -0.00767 1.19938 D48 -3.02257 -0.00006 -0.00085 -0.00265 -0.00352 -3.02609 D49 -0.89435 -0.00002 0.00078 -0.00822 -0.00744 -0.90179 D50 -2.98812 0.00001 0.00088 -0.00859 -0.00767 -2.99579 D51 -0.93455 -0.00015 -0.00133 -0.00217 -0.00352 -0.93808 D52 1.19367 -0.00011 0.00030 -0.00774 -0.00744 1.18622 D53 -0.88100 0.00006 0.00103 -0.00883 -0.00778 -0.88879 D54 1.17256 -0.00010 -0.00119 -0.00242 -0.00363 1.16893 D55 -2.98240 -0.00006 0.00044 -0.00799 -0.00755 -2.98996 D56 1.96235 -0.00088 -0.00033 -0.03778 -0.03810 1.92424 D57 -0.07315 -0.00012 0.00255 -0.03449 -0.03194 -0.10509 D58 -2.21067 0.00015 0.00386 -0.03353 -0.02968 -2.24034 D59 -2.18395 -0.00095 -0.00036 -0.03286 -0.03321 -2.21715 D60 2.06374 -0.00019 0.00253 -0.02957 -0.02704 2.03670 D61 -0.07377 0.00008 0.00384 -0.02861 -0.02478 -0.09855 D62 -0.12880 -0.00054 0.00119 -0.03863 -0.03740 -0.16620 D63 -2.16431 0.00022 0.00408 -0.03534 -0.03123 -2.19554 D64 1.98137 0.00049 0.00539 -0.03438 -0.02897 1.95240 D65 -2.65542 0.00006 -0.01086 0.03281 0.02196 -2.63346 D66 -0.51120 -0.00030 -0.01139 0.03767 0.02627 -0.48492 D67 1.53265 -0.00039 -0.01374 0.03703 0.02328 1.55593 D68 1.53625 0.00027 -0.01072 0.03416 0.02344 1.55969 D69 -2.60271 -0.00009 -0.01125 0.03902 0.02775 -2.57496 D70 -0.55887 -0.00018 -0.01360 0.03838 0.02476 -0.53411 D71 -0.58810 0.00007 -0.01196 0.03566 0.02369 -0.56442 D72 1.55612 -0.00029 -0.01249 0.04051 0.02800 1.58412 D73 -2.68322 -0.00038 -0.01484 0.03987 0.02500 -2.65822 D74 0.50954 -0.00046 0.00558 -0.01387 -0.00827 0.50127 D75 -1.63116 -0.00107 0.00387 -0.01332 -0.00944 -1.64059 D76 2.59950 -0.00086 0.00699 -0.01709 -0.01008 2.58942 D77 2.48727 0.00073 0.00703 -0.00295 0.00407 2.49134 D78 0.34658 0.00012 0.00533 -0.00240 0.00290 0.34948 D79 -1.70595 0.00032 0.00844 -0.00617 0.00226 -1.70369 D80 -1.65950 0.00022 0.00698 -0.00710 -0.00014 -1.65964 D81 2.48299 -0.00038 0.00527 -0.00655 -0.00130 2.48169 D82 0.43046 -0.00018 0.00839 -0.01033 -0.00195 0.42851 D83 3.13828 0.00018 0.00054 -0.00222 -0.00168 3.13660 D84 -0.00727 0.00017 0.00044 -0.00547 -0.00502 -0.01230 D85 0.00330 -0.00027 0.00026 -0.00281 -0.00255 0.00074 D86 3.14093 -0.00028 0.00016 -0.00607 -0.00590 3.13503 D87 -0.02768 0.00017 -0.00025 0.00211 0.00187 -0.02580 D88 3.11800 0.00019 -0.00015 0.00548 0.00533 3.12333 D89 3.13009 0.00007 -0.00015 -0.00243 -0.00257 3.12751 D90 -0.00742 0.00009 -0.00005 0.00093 0.00089 -0.00653 Item Value Threshold Converged? Maximum Force 0.002849 0.002500 NO RMS Force 0.000570 0.001667 YES Maximum Displacement 0.314907 0.010000 NO RMS Displacement 0.067504 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.602508 0.000000 3 O 1.603844 2.454959 0.000000 4 O 1.626787 2.498152 2.585268 0.000000 5 O 7.060103 5.519725 7.818172 7.580696 0.000000 6 O 5.673451 4.457785 6.828449 6.242808 2.687361 7 O 4.449845 2.898463 5.034003 4.732689 3.271700 8 O 1.474245 2.659949 2.584040 2.597057 7.626050 9 O 6.069656 4.916601 7.045588 5.591070 4.284673 10 O 9.146548 8.113663 9.504717 8.389421 7.442697 11 N 6.522632 5.090703 7.070117 6.393077 3.541166 12 N 7.420005 6.299662 8.045406 6.766480 5.585213 13 C 2.638799 1.443917 3.838964 3.049532 4.623714 14 C 5.839673 4.284903 6.439747 6.047091 2.388316 15 C 3.919303 2.407413 4.817066 4.449206 3.167535 16 C 6.284223 4.780748 7.158501 6.550267 1.433189 17 C 5.154563 3.792986 6.245688 5.492701 2.443624 18 C 6.513746 5.265312 7.252648 6.074056 4.339021 19 C 8.252425 7.109831 8.649500 7.642582 6.257417 20 C 7.354882 5.945766 7.646857 7.232002 4.387321 21 C 8.162263 6.879132 8.400404 7.817598 5.644509 22 H 2.154786 3.291384 3.151251 0.972049 8.298755 23 H 2.166747 2.486591 0.971726 2.819015 7.562468 24 H 7.754175 6.263962 8.616773 8.239523 0.970728 25 H 6.012595 4.707433 7.001942 6.753964 2.238370 26 H 7.678328 6.700969 8.403991 6.846000 6.278067 27 H 2.821213 2.084713 4.229640 3.369322 4.942215 28 H 2.974940 2.079958 4.201502 2.764706 5.021810 29 H 6.415220 4.825538 6.819058 6.792764 2.320766 30 H 4.070508 2.588205 4.786588 4.952833 3.167690 31 H 7.036270 5.601350 7.989987 7.104324 2.085800 32 H 5.191965 4.018393 6.436858 5.237508 3.317788 33 H 7.530044 6.061094 7.684266 7.621115 4.216732 34 H 8.938765 7.673645 9.024843 8.627106 6.406268 6 7 8 9 10 6 O 0.000000 7 O 3.597197 0.000000 8 O 5.817492 5.468747 0.000000 9 O 4.343776 3.038651 6.962632 0.000000 10 O 8.604420 6.029444 10.420383 4.571470 0.000000 11 N 4.826781 2.344445 7.617352 2.307397 4.061460 12 N 6.400938 4.163701 8.565235 2.286163 2.286816 13 C 3.278519 2.403835 3.323048 3.843196 7.640146 14 C 3.639669 1.413185 6.791425 2.787562 5.521073 15 C 2.467784 1.431256 4.612862 3.487389 7.227914 16 C 2.481594 2.396904 6.959879 2.870269 6.421515 17 C 1.409952 2.383211 5.633324 3.051175 7.252237 18 C 5.034554 2.971320 7.570823 1.221096 3.592255 19 C 7.465087 4.865946 9.503707 3.620228 1.218283 20 C 6.054470 3.272268 8.561251 3.550114 3.576671 21 C 7.230156 4.409063 9.439575 4.070280 2.395756 22 H 6.730890 5.592848 2.598066 6.198503 9.088360 23 H 6.892415 4.611129 3.408738 6.697902 8.786680 24 H 2.770126 4.121537 8.212243 4.642339 7.896917 25 H 0.973852 3.683510 6.182909 4.902149 8.895230 26 H 6.799662 4.848214 8.768711 2.475985 2.482003 27 H 3.007731 3.342412 2.983442 4.465152 8.556706 28 H 3.811188 2.586133 3.797696 3.169186 6.926466 29 H 4.168071 2.072502 7.372410 3.831053 5.921929 30 H 2.562068 2.080198 4.615066 4.531018 8.080381 31 H 3.059437 3.204368 7.709405 2.538858 6.030843 32 H 2.017708 2.884534 5.647464 2.500802 7.000918 33 H 6.153810 3.394106 8.717027 4.384552 4.510562 34 H 8.167553 5.258515 10.259413 5.152419 2.703622 11 12 13 14 15 11 N 0.000000 12 N 2.336396 0.000000 13 C 4.426903 5.592916 0.000000 14 C 1.466564 3.687683 3.586905 0.000000 15 C 3.500042 5.173556 1.511981 2.337585 0.000000 16 C 2.551823 4.383441 3.725842 1.543923 2.419668 17 C 3.520427 5.052409 2.539416 2.447022 1.545070 18 C 1.403679 1.379745 4.426240 2.469335 3.866899 19 C 2.846239 1.414180 6.600204 4.305813 6.079179 20 C 1.384388 2.678291 5.530430 2.465919 4.597749 21 C 2.408085 2.386865 6.501861 3.726854 5.748712 22 H 7.216930 7.454245 3.705415 6.876011 5.180861 23 H 6.503022 7.465801 3.873513 5.984123 4.669570 24 H 4.185737 6.022377 5.245904 3.201254 3.877883 25 H 4.949242 6.781233 3.732516 3.620238 2.668160 26 H 3.244142 1.014985 5.927883 4.487947 5.703029 27 H 5.300577 6.427449 1.095986 4.371652 2.138184 28 H 4.151532 4.880418 1.094156 3.660392 2.144004 29 H 2.048614 4.384320 4.342496 1.096374 2.982453 30 H 4.215440 6.113289 2.145264 2.870494 1.100403 31 H 2.620010 3.992083 4.436741 2.203878 3.322031 32 H 3.697589 4.725399 2.608999 3.000060 2.181938 33 H 2.081902 3.760422 5.781627 2.579742 4.700035 34 H 3.389812 3.377914 7.419197 4.589513 6.640290 16 17 18 19 20 16 C 0.000000 17 C 1.551815 0.000000 18 C 3.061492 3.679328 0.000000 19 C 5.247217 6.113823 2.519654 0.000000 20 C 3.710822 4.801304 2.423691 2.430946 0.000000 21 C 4.882093 5.926518 2.849369 1.455761 1.348850 22 H 7.253913 6.093330 6.790170 8.392780 8.109083 23 H 6.881823 6.153826 6.754270 7.951112 6.948681 24 H 1.954494 2.839183 4.812875 6.753452 5.062757 25 H 2.543710 1.923389 5.408408 7.716005 6.043979 26 H 4.996702 5.487399 2.030011 2.072128 3.693200 27 H 4.164351 2.721209 5.224446 7.524525 6.480870 28 H 3.877302 2.835440 3.838930 5.969905 5.289074 29 H 2.149210 3.212139 3.334486 4.714190 2.467873 30 H 2.913556 2.174526 4.810881 6.904052 5.152799 31 H 1.091868 2.214187 2.789929 4.930974 3.790684 32 H 2.175261 1.089959 3.429917 5.948236 5.068173 33 H 3.872072 5.024071 3.363963 3.434907 1.085059 34 H 5.793239 6.894411 3.931571 2.187974 2.125322 21 22 23 24 25 21 C 0.000000 22 H 8.663468 0.000000 23 H 7.645917 3.565589 0.000000 24 H 6.241755 8.897993 8.413483 0.000000 25 H 7.300427 7.308592 7.026289 2.380041 0.000000 26 H 3.307593 7.432073 7.881346 6.633312 7.293825 27 H 7.478001 3.784682 4.490844 5.421666 3.567286 28 H 6.089109 3.397341 4.145676 5.601005 4.406430 29 H 3.816427 7.663906 6.308849 3.215934 3.892341 30 H 6.392290 5.678244 4.696933 3.912260 2.406083 31 H 4.771647 7.756536 7.702023 2.185510 3.286908 32 H 6.024872 5.738821 6.379801 3.555745 2.806700 33 H 2.133398 8.538503 6.967814 4.963234 5.972828 34 H 1.082267 9.495192 8.210003 7.014858 8.162510 26 27 28 29 30 26 H 0.000000 27 H 6.680261 0.000000 28 H 5.084600 1.795693 0.000000 29 H 5.282180 5.114935 4.577654 0.000000 30 H 6.714629 2.518633 3.048980 3.154230 0.000000 31 H 4.499134 4.829526 4.367132 2.855795 3.949049 32 H 4.970420 2.703570 2.523334 3.948978 3.042670 33 H 4.774839 6.723515 5.734918 2.110084 5.030746 34 H 4.220831 8.422899 7.052287 4.481269 7.193330 31 32 33 34 31 H 0.000000 32 H 2.377097 0.000000 33 H 4.151624 5.498852 0.000000 34 H 5.720460 7.059906 2.490919 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.990743 -1.084839 0.089046 2 8 0 -2.662286 -0.302385 0.526082 3 8 0 -4.298589 -1.885553 1.444186 4 8 0 -3.390359 -2.174627 -0.958971 5 8 0 1.355099 3.473998 0.784767 6 8 0 -0.774530 3.492746 -0.854208 7 8 0 0.121693 0.444058 0.831649 8 8 0 -5.141194 -0.328553 -0.438108 9 8 0 1.689926 0.026490 -1.737336 10 8 0 4.952218 -2.918113 -0.478324 11 7 0 2.411134 0.110297 0.452850 12 7 0 3.332315 -1.412680 -1.060660 13 6 0 -1.908950 0.442789 -0.454784 14 6 0 1.380571 1.086114 0.822351 15 6 0 -0.877890 1.290768 0.255100 16 6 0 1.279233 2.334220 -0.080786 17 6 0 -0.136747 2.243676 -0.709221 18 6 0 2.417820 -0.400277 -0.854661 19 6 0 4.205504 -2.020992 -0.129315 20 6 0 3.211836 -0.447556 1.434789 21 6 0 4.086938 -1.447608 1.203506 22 1 0 -4.039750 -2.337161 -1.663777 23 1 0 -3.490433 -2.232192 1.857679 24 1 0 1.659874 4.222948 0.247645 25 1 0 -0.691035 3.940736 0.006444 26 1 0 3.363335 -1.778365 -2.006972 27 1 0 -2.584973 1.096495 -1.017676 28 1 0 -1.408275 -0.255050 -1.132664 29 1 0 1.651472 1.423162 1.829847 30 1 0 -1.369298 1.878899 1.044724 31 1 0 2.070520 2.367861 -0.832391 32 1 0 -0.067927 1.804942 -1.704604 33 1 0 3.088287 -0.005806 2.418123 34 1 0 4.709486 -1.848497 1.992824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3908493 0.1542504 0.1246893 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1979.5098098135 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73160895 A.U. after 12 cycles Convg = 0.8974D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003392558 RMS 0.000495350 Step number 23 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.63D-01 RLast= 3.57D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00110 0.00230 0.00266 0.00347 0.01029 Eigenvalues --- 0.01358 0.02040 0.02369 0.02466 0.02604 Eigenvalues --- 0.02665 0.02670 0.02802 0.02824 0.02921 Eigenvalues --- 0.03165 0.03603 0.03959 0.04357 0.04547 Eigenvalues --- 0.04754 0.05204 0.05269 0.05423 0.05478 Eigenvalues --- 0.05836 0.05870 0.06085 0.06298 0.06702 Eigenvalues --- 0.07386 0.07822 0.08508 0.11504 0.11617 Eigenvalues --- 0.12937 0.13758 0.14194 0.14440 0.14514 Eigenvalues --- 0.15549 0.15974 0.15986 0.16052 0.16138 Eigenvalues --- 0.16360 0.17054 0.17729 0.19385 0.19521 Eigenvalues --- 0.20879 0.21430 0.21860 0.22044 0.22404 Eigenvalues --- 0.22815 0.23317 0.24467 0.24884 0.25088 Eigenvalues --- 0.25633 0.27391 0.28173 0.30972 0.33621 Eigenvalues --- 0.33910 0.33975 0.34233 0.34281 0.34927 Eigenvalues --- 0.36434 0.37613 0.38916 0.41302 0.44237 Eigenvalues --- 0.44813 0.45513 0.48408 0.48470 0.49563 Eigenvalues --- 0.51094 0.51609 0.52090 0.52498 0.57031 Eigenvalues --- 0.59936 0.60828 0.61080 0.66687 0.75806 Eigenvalues --- 0.77136 0.91367 0.93916 0.95867 0.99326 Eigenvalues --- 1.016741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.895 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04108927 RMS(Int)= 0.00084200 Iteration 2 RMS(Cart)= 0.00104122 RMS(Int)= 0.00003838 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00003838 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02830 0.00339 0.00000 0.00782 0.00782 3.03612 R2 3.03083 0.00234 0.00000 0.00509 0.00509 3.03592 R3 3.07418 0.00008 0.00000 0.00151 0.00151 3.07569 R4 2.78592 -0.00001 0.00000 0.00023 0.00023 2.78615 R5 2.72861 0.00018 0.00000 0.00125 0.00125 2.72986 R6 1.83630 -0.00005 0.00000 0.00089 0.00089 1.83719 R7 1.83691 -0.00049 0.00000 -0.00004 -0.00004 1.83687 R8 2.70833 0.00039 0.00000 0.00040 0.00040 2.70874 R9 1.83441 -0.00136 0.00000 -0.00197 -0.00197 1.83244 R10 2.66442 -0.00134 0.00000 -0.00164 -0.00164 2.66279 R11 1.84031 -0.00040 0.00000 -0.00183 -0.00183 1.83848 R12 2.67053 0.00030 0.00000 0.00417 0.00417 2.67470 R13 2.70468 0.00032 0.00000 -0.00047 -0.00050 2.70418 R14 2.30754 0.00073 0.00000 0.00045 0.00045 2.30799 R15 2.30222 0.00020 0.00000 0.00001 0.00001 2.30224 R16 2.77140 -0.00031 0.00000 -0.00362 -0.00362 2.76779 R17 2.65257 -0.00080 0.00000 -0.00070 -0.00070 2.65186 R18 2.61611 -0.00056 0.00000 -0.00105 -0.00105 2.61506 R19 2.60734 -0.00016 0.00000 0.00038 0.00038 2.60772 R20 2.67241 -0.00010 0.00000 0.00080 0.00080 2.67321 R21 1.91804 -0.00056 0.00000 -0.00080 -0.00080 1.91725 R22 2.85723 -0.00005 0.00000 -0.00117 -0.00117 2.85606 R23 2.07111 -0.00014 0.00000 -0.00061 -0.00061 2.07051 R24 2.06766 0.00010 0.00000 0.00032 0.00032 2.06798 R25 2.91759 0.00047 0.00000 0.00565 0.00569 2.92328 R26 2.07185 -0.00020 0.00000 -0.00078 -0.00078 2.07106 R27 2.91976 0.00045 0.00000 0.00092 0.00088 2.92064 R28 2.07946 0.00016 0.00000 0.00120 0.00120 2.08066 R29 2.93251 -0.00118 0.00000 -0.00628 -0.00625 2.92626 R30 2.06333 -0.00029 0.00000 -0.00036 -0.00036 2.06297 R31 2.05972 0.00040 0.00000 0.00168 0.00168 2.06140 R32 2.75099 -0.00005 0.00000 0.00110 0.00110 2.75209 R33 2.54896 0.00015 0.00000 0.00019 0.00018 2.54914 R34 2.05046 -0.00032 0.00000 -0.00043 -0.00043 2.05004 R35 2.04519 -0.00043 0.00000 -0.00073 -0.00073 2.04446 A1 1.74412 -0.00008 0.00000 -0.00203 -0.00203 1.74209 A2 1.76893 0.00036 0.00000 0.00230 0.00230 1.77123 A3 2.08742 -0.00025 0.00000 -0.00149 -0.00150 2.08593 A4 1.85534 -0.00015 0.00000 -0.00025 -0.00025 1.85509 A5 1.99156 -0.00015 0.00000 -0.00145 -0.00145 1.99011 A6 1.98373 0.00029 0.00000 0.00282 0.00282 1.98655 A7 2.09351 -0.00053 0.00000 -0.00355 -0.00355 2.08995 A8 1.95843 0.00003 0.00000 -0.00061 -0.00061 1.95782 A9 1.90982 0.00011 0.00000 0.00041 0.00041 1.91023 A10 1.87133 0.00083 0.00000 0.00466 0.00466 1.87599 A11 1.85237 -0.00140 0.00000 -0.00957 -0.00957 1.84280 A12 1.92913 -0.00032 0.00000 -0.00605 -0.00631 1.92282 A13 2.07152 -0.00062 0.00000 -0.00376 -0.00376 2.06776 A14 2.08960 0.00044 0.00000 0.00341 0.00340 2.09301 A15 2.10758 0.00020 0.00000 0.00106 0.00106 2.10864 A16 2.24791 -0.00020 0.00000 -0.00064 -0.00063 2.24728 A17 2.00846 0.00004 0.00000 -0.00021 -0.00022 2.00823 A18 2.02658 0.00016 0.00000 0.00077 0.00076 2.02735 A19 1.90316 -0.00059 0.00000 -0.00458 -0.00458 1.89858 A20 1.91229 0.00024 0.00000 0.00155 0.00153 1.91382 A21 1.90758 0.00010 0.00000 0.00089 0.00090 1.90848 A22 1.90418 -0.00003 0.00000 -0.00251 -0.00251 1.90167 A23 1.91403 0.00039 0.00000 0.00507 0.00508 1.91911 A24 1.92247 -0.00012 0.00000 -0.00047 -0.00047 1.92199 A25 1.90216 -0.00016 0.00000 -0.00199 -0.00195 1.90021 A26 1.88879 0.00023 0.00000 -0.00038 -0.00048 1.88831 A27 1.93236 -0.00002 0.00000 -0.00207 -0.00206 1.93030 A28 2.02265 -0.00022 0.00000 0.00195 0.00199 2.02464 A29 1.83635 0.00063 0.00000 0.01094 0.01094 1.84729 A30 1.88099 -0.00046 0.00000 -0.00852 -0.00852 1.87247 A31 1.91092 0.00019 0.00000 0.00211 0.00217 1.91309 A32 1.85591 -0.00028 0.00000 -0.00792 -0.00809 1.84781 A33 1.91666 -0.00016 0.00000 -0.00101 -0.00098 1.91568 A34 1.96056 0.00045 0.00000 0.00862 0.00874 1.96930 A35 1.90936 -0.00018 0.00000 -0.00080 -0.00084 1.90852 A36 1.90969 -0.00003 0.00000 -0.00126 -0.00130 1.90839 A37 1.86100 0.00027 0.00000 0.00747 0.00747 1.86847 A38 1.91695 -0.00006 0.00000 -0.00095 -0.00092 1.91602 A39 1.93142 0.00030 0.00000 0.00618 0.00615 1.93758 A40 1.82308 -0.00022 0.00000 -0.00551 -0.00559 1.81748 A41 1.96060 -0.00012 0.00000 -0.00102 -0.00105 1.95955 A42 1.96525 -0.00017 0.00000 -0.00612 -0.00610 1.95915 A43 1.97530 0.00105 0.00000 0.01091 0.01099 1.98630 A44 1.98526 -0.00162 0.00000 -0.01121 -0.01118 1.97408 A45 1.86633 0.00015 0.00000 0.00355 0.00349 1.86981 A46 1.79356 0.00052 0.00000 0.00169 0.00155 1.79511 A47 1.93051 -0.00049 0.00000 -0.00388 -0.00387 1.92664 A48 1.91315 0.00037 0.00000 -0.00160 -0.00154 1.91160 A49 2.14524 -0.00032 0.00000 -0.00078 -0.00081 2.14443 A50 2.14554 0.00018 0.00000 0.00098 0.00094 2.14648 A51 1.99230 0.00014 0.00000 -0.00040 -0.00041 1.99188 A52 2.10196 0.00009 0.00000 0.00044 0.00039 2.10236 A53 2.21711 -0.00018 0.00000 -0.00099 -0.00103 2.21608 A54 1.96410 0.00009 0.00000 0.00063 0.00061 1.96471 A55 2.15601 0.00001 0.00000 0.00022 0.00022 2.15623 A56 1.99642 0.00033 0.00000 0.00233 0.00233 1.99875 A57 2.13070 -0.00034 0.00000 -0.00255 -0.00255 2.12816 A58 2.09653 -0.00024 0.00000 -0.00102 -0.00102 2.09551 A59 2.06574 0.00007 0.00000 -0.00028 -0.00028 2.06546 A60 2.12089 0.00017 0.00000 0.00131 0.00131 2.12220 D1 3.00613 0.00040 0.00000 -0.00878 -0.00879 2.99734 D2 1.10345 0.00049 0.00000 -0.00855 -0.00855 1.09490 D3 -1.09198 -0.00003 0.00000 -0.01324 -0.01324 -1.10522 D4 -0.70167 -0.00029 0.00000 0.00226 0.00226 -0.69941 D5 1.13154 0.00003 0.00000 0.00395 0.00395 1.13549 D6 -2.95110 0.00018 0.00000 0.00640 0.00640 -2.94469 D7 -2.55048 -0.00030 0.00000 -0.00373 -0.00373 -2.55421 D8 1.91750 -0.00029 0.00000 -0.00228 -0.00228 1.91522 D9 -0.28778 -0.00017 0.00000 -0.00216 -0.00215 -0.28994 D10 2.95154 0.00005 0.00000 -0.00435 -0.00435 2.94719 D11 0.86856 0.00029 0.00000 0.00054 0.00054 0.86910 D12 -1.23949 0.00023 0.00000 -0.00040 -0.00040 -1.23988 D13 2.73900 0.00081 0.00000 0.11336 0.11341 2.85241 D14 -1.57857 0.00066 0.00000 0.11034 0.11031 -1.46827 D15 0.60195 0.00061 0.00000 0.10618 0.10616 0.70811 D16 1.18036 0.00049 0.00000 -0.00323 -0.00333 1.17702 D17 -0.85822 0.00020 0.00000 -0.00529 -0.00520 -0.86342 D18 -2.97272 0.00064 0.00000 0.00121 0.00123 -2.97149 D19 -2.42683 0.00021 0.00000 -0.02929 -0.02929 -2.45612 D20 -0.21332 -0.00002 0.00000 -0.02843 -0.02843 -0.24175 D21 1.84456 -0.00045 0.00000 -0.04018 -0.04019 1.80437 D22 2.56934 0.00040 0.00000 0.04283 0.04276 2.61210 D23 0.44732 -0.00008 0.00000 0.03602 0.03589 0.48321 D24 -1.61713 0.00020 0.00000 0.04253 0.04248 -1.57466 D25 1.18640 -0.00004 0.00000 -0.00324 -0.00328 1.18312 D26 -0.94833 -0.00006 0.00000 -0.00256 -0.00252 -0.95085 D27 -3.02391 0.00019 0.00000 -0.00073 -0.00073 -3.02464 D28 -1.77456 -0.00019 0.00000 -0.00778 -0.00781 -1.78237 D29 2.37390 -0.00020 0.00000 -0.00710 -0.00705 2.36685 D30 0.29832 0.00005 0.00000 -0.00526 -0.00526 0.29305 D31 0.13072 0.00006 0.00000 0.00456 0.00456 0.13528 D32 -3.02682 -0.00020 0.00000 -0.00890 -0.00889 -3.03571 D33 3.08975 0.00023 0.00000 0.00939 0.00938 3.09914 D34 -0.06779 -0.00003 0.00000 -0.00407 -0.00407 -0.07186 D35 3.01960 0.00005 0.00000 0.00480 0.00481 3.02441 D36 -0.13290 0.00007 0.00000 0.00547 0.00548 -0.12742 D37 0.06245 -0.00001 0.00000 0.00067 0.00066 0.06311 D38 -3.09006 0.00001 0.00000 0.00134 0.00133 -3.08872 D39 -3.11077 -0.00032 0.00000 -0.01257 -0.01257 -3.12335 D40 0.04677 -0.00005 0.00000 0.00092 0.00092 0.04769 D41 0.00651 -0.00035 0.00000 -0.01693 -0.01694 -0.01042 D42 -3.11913 -0.00008 0.00000 -0.00345 -0.00345 -3.12258 D43 3.13318 -0.00019 0.00000 -0.00953 -0.00954 3.12364 D44 -0.01372 0.00015 0.00000 0.00504 0.00504 -0.00868 D45 0.01611 -0.00016 0.00000 -0.00512 -0.00512 0.01098 D46 -3.13080 0.00018 0.00000 0.00946 0.00946 -3.12134 D47 1.19938 -0.00008 0.00000 -0.00737 -0.00733 1.19205 D48 -3.02609 -0.00002 0.00000 -0.01053 -0.01058 -3.03667 D49 -0.90179 0.00011 0.00000 -0.00694 -0.00695 -0.90874 D50 -2.99579 -0.00015 0.00000 -0.00971 -0.00966 -3.00545 D51 -0.93808 -0.00010 0.00000 -0.01287 -0.01291 -0.95098 D52 1.18622 0.00004 0.00000 -0.00927 -0.00928 1.17694 D53 -0.88879 -0.00008 0.00000 -0.00873 -0.00868 -0.89746 D54 1.16893 -0.00003 0.00000 -0.01189 -0.01193 1.15701 D55 -2.98996 0.00011 0.00000 -0.00829 -0.00830 -2.99825 D56 1.92424 -0.00012 0.00000 0.00770 0.00771 1.93195 D57 -0.10509 -0.00007 0.00000 0.00806 0.00810 -0.09699 D58 -2.24034 0.00035 0.00000 0.01968 0.01970 -2.22064 D59 -2.21715 -0.00031 0.00000 0.00617 0.00616 -2.21099 D60 2.03670 -0.00025 0.00000 0.00653 0.00655 2.04325 D61 -0.09855 0.00017 0.00000 0.01815 0.01815 -0.08040 D62 -0.16620 0.00003 0.00000 0.01518 0.01516 -0.15104 D63 -2.19554 0.00008 0.00000 0.01554 0.01556 -2.17998 D64 1.95240 0.00051 0.00000 0.02716 0.02716 1.97956 D65 -2.63346 0.00082 0.00000 -0.02456 -0.02456 -2.65802 D66 -0.48492 -0.00023 0.00000 -0.03112 -0.03113 -0.51606 D67 1.55593 0.00026 0.00000 -0.03379 -0.03381 1.52212 D68 1.55969 0.00050 0.00000 -0.02700 -0.02699 1.53270 D69 -2.57496 -0.00054 0.00000 -0.03356 -0.03356 -2.60852 D70 -0.53411 -0.00006 0.00000 -0.03623 -0.03624 -0.57035 D71 -0.56442 0.00046 0.00000 -0.03086 -0.03088 -0.59530 D72 1.58412 -0.00059 0.00000 -0.03742 -0.03745 1.54667 D73 -2.65822 -0.00010 0.00000 -0.04009 -0.04013 -2.69835 D74 0.50127 0.00074 0.00000 0.01651 0.01649 0.51776 D75 -1.64059 -0.00000 0.00000 0.00821 0.00820 -1.63239 D76 2.58942 0.00012 0.00000 0.01250 0.01253 2.60195 D77 2.49134 0.00091 0.00000 0.02188 0.02184 2.51318 D78 0.34948 0.00016 0.00000 0.01359 0.01355 0.36303 D79 -1.70369 0.00029 0.00000 0.01788 0.01788 -1.68582 D80 -1.65964 0.00052 0.00000 0.01356 0.01355 -1.64609 D81 2.48169 -0.00023 0.00000 0.00527 0.00526 2.48695 D82 0.42851 -0.00010 0.00000 0.00956 0.00959 0.43810 D83 3.13660 0.00020 0.00000 0.00748 0.00747 -3.13911 D84 -0.01230 0.00021 0.00000 0.00844 0.00843 -0.00387 D85 0.00074 -0.00017 0.00000 -0.00827 -0.00827 -0.00753 D86 3.13503 -0.00016 0.00000 -0.00731 -0.00731 3.12772 D87 -0.02580 0.00012 0.00000 0.00606 0.00606 -0.01974 D88 3.12333 0.00011 0.00000 0.00508 0.00508 3.12841 D89 3.12751 0.00010 0.00000 0.00531 0.00531 3.13283 D90 -0.00653 0.00009 0.00000 0.00433 0.00433 -0.00220 Item Value Threshold Converged? Maximum Force 0.003393 0.002500 NO RMS Force 0.000495 0.001667 YES Maximum Displacement 0.178126 0.010000 NO RMS Displacement 0.040980 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606646 0.000000 3 O 1.606538 2.458092 0.000000 4 O 1.627585 2.504309 2.587812 0.000000 5 O 7.044029 5.501867 7.799379 7.584677 0.000000 6 O 5.681866 4.467325 6.846357 6.237003 2.674205 7 O 4.448591 2.891329 5.027246 4.741780 3.285213 8 O 1.474369 2.662523 2.585229 2.600222 7.598100 9 O 6.147372 4.967922 7.099352 5.689719 4.279172 10 O 9.234948 8.164993 9.562424 8.528172 7.440599 11 N 6.554854 5.105200 7.079859 6.459079 3.546171 12 N 7.504309 6.351322 8.101157 6.891085 5.582834 13 C 2.640298 1.444581 3.841142 3.048425 4.618777 14 C 5.843351 4.278645 6.430319 6.075068 2.397573 15 C 3.918386 2.403499 4.817029 4.450425 3.161001 16 C 6.292000 4.780140 7.157722 6.574231 1.433402 17 C 5.163277 3.796185 6.252144 5.498983 2.440248 18 C 6.577220 5.303578 7.290436 6.168787 4.339322 19 C 8.331855 7.156738 8.700129 7.769754 6.254862 20 C 7.382084 5.955039 7.649217 7.302180 4.392073 21 C 8.210359 6.903117 8.420441 7.913926 5.646853 22 H 2.155777 3.298401 3.152974 0.972030 8.303281 23 H 2.169130 2.487178 0.972197 2.823074 7.547319 24 H 7.682578 6.196780 8.550043 8.196239 0.969688 25 H 6.005120 4.703906 7.007332 6.739592 2.213325 26 H 7.776871 6.761436 8.472583 6.983322 6.274507 27 H 2.822341 2.086144 4.234237 3.363783 4.926843 28 H 2.976285 2.081307 4.200452 2.763258 5.037813 29 H 6.387535 4.790760 6.779479 6.799431 2.322782 30 H 4.068321 2.585405 4.790137 4.953689 3.134573 31 H 7.053323 5.605989 7.994786 7.138225 2.090146 32 H 5.216034 4.030206 6.451184 5.251086 3.317686 33 H 7.534577 6.053504 7.665170 7.669648 4.226754 34 H 8.978630 7.690719 9.035501 8.718700 6.410395 6 7 8 9 10 6 O 0.000000 7 O 3.602366 0.000000 8 O 5.828064 5.466352 0.000000 9 O 4.330508 3.029206 7.056447 0.000000 10 O 8.593766 6.029361 10.519186 4.573174 0.000000 11 N 4.820779 2.343019 7.650836 2.306764 4.060638 12 N 6.389719 4.160407 8.661277 2.287136 2.287455 13 C 3.280200 2.404949 3.327940 3.904999 7.700662 14 C 3.636242 1.415393 6.791878 2.781088 5.518901 15 C 2.476357 1.430991 4.610982 3.503510 7.242484 16 C 2.469008 2.400730 6.966499 2.864977 6.419153 17 C 1.409087 2.376159 5.648101 3.048561 7.250472 18 C 5.024679 2.963505 7.644469 1.221337 3.592725 19 C 7.454736 4.867712 9.590013 3.621301 1.218290 20 C 6.048852 3.276191 8.585179 3.549888 3.576345 21 C 7.223181 4.412772 9.487445 4.071465 2.395687 22 H 6.724242 5.604244 2.603006 6.314634 9.250632 23 H 6.906933 4.601580 3.409689 6.733693 8.827801 24 H 2.664018 4.118290 8.116627 4.649564 7.952477 25 H 0.972884 3.690996 6.168160 4.883566 8.878122 26 H 6.786808 4.841229 8.885572 2.476908 2.483354 27 H 3.007642 3.342143 2.989792 4.538953 8.625664 28 H 3.803192 2.596121 3.805939 3.257079 7.020049 29 H 4.153711 2.072658 7.332754 3.827681 5.931721 30 H 2.582418 2.079755 4.605225 4.536793 8.076583 31 H 3.036807 3.200775 7.730504 2.522111 6.023893 32 H 2.020167 2.858545 5.692418 2.487748 6.988708 33 H 6.152890 3.402926 8.712801 4.385029 4.508988 34 H 8.161537 5.263167 10.296605 5.153184 2.702741 11 12 13 14 15 11 N 0.000000 12 N 2.335939 0.000000 13 C 4.459782 5.654397 0.000000 14 C 1.464651 3.684307 3.597768 0.000000 15 C 3.504843 5.188928 1.511360 2.334049 0.000000 16 C 2.554386 4.380777 3.738262 1.546935 2.418940 17 C 3.518154 5.050591 2.546705 2.441472 1.545537 18 C 1.403306 1.379948 4.478159 2.464606 3.878504 19 C 2.845290 1.414604 6.657837 4.303818 6.093331 20 C 1.383833 2.678664 5.559481 2.466202 4.600680 21 C 2.407821 2.388186 6.542711 3.726762 5.756339 22 H 7.292996 7.599062 3.707072 6.908936 5.183561 23 H 6.504292 7.504414 3.872321 5.971551 4.667464 24 H 4.231759 6.063011 5.188226 3.226509 3.824619 25 H 4.937058 6.763943 3.722684 3.612467 2.669222 26 H 3.243270 1.014563 5.994858 4.483326 5.719539 27 H 5.334151 6.497747 1.095665 4.379561 2.135564 28 H 4.215553 4.974157 1.094326 3.695134 2.147269 29 H 2.054923 4.390406 4.328911 1.095959 2.959515 30 H 4.198294 6.112686 2.144581 2.845943 1.101037 31 H 2.622438 3.982592 4.454094 2.205665 3.320080 32 H 3.685390 4.712888 2.626488 2.984864 2.180216 33 H 2.082764 3.760694 5.797712 2.584055 4.699134 34 H 3.389621 3.378604 7.454828 4.590353 6.645714 16 17 18 19 20 16 C 0.000000 17 C 1.548509 0.000000 18 C 3.060815 3.677238 0.000000 19 C 5.244282 6.111676 2.519838 0.000000 20 C 3.712329 4.798271 2.423618 2.430826 0.000000 21 C 4.882386 5.924297 2.850199 1.456344 1.348946 22 H 7.283171 6.104180 6.900643 8.539188 8.188915 23 H 6.877428 6.153975 6.776985 7.987574 6.945154 24 H 1.957098 2.785660 4.846321 6.805568 5.122242 25 H 2.522313 1.915367 5.392669 7.699185 6.032324 26 H 4.993355 5.485513 2.029720 2.072650 3.693102 27 H 4.175033 2.733909 5.283659 7.587854 6.508278 28 H 3.908399 2.842889 3.921555 6.061754 5.352196 29 H 2.145132 3.195925 3.336990 4.723653 2.480198 30 H 2.892468 2.174451 4.806751 6.898757 5.130639 31 H 1.091676 2.206781 2.783827 4.923110 3.793790 32 H 2.171874 1.090847 3.416940 5.935485 5.055418 33 H 3.877109 5.022685 3.364499 3.433931 1.084833 34 H 5.794440 6.892024 3.931968 2.188006 2.125847 21 22 23 24 25 21 C 0.000000 22 H 8.773507 0.000000 23 H 7.657155 3.568954 0.000000 24 H 6.304475 8.850962 8.359389 0.000000 25 H 7.287144 7.290667 7.033344 2.250988 0.000000 26 H 3.308627 7.594914 7.928710 6.667915 7.275214 27 H 7.519826 3.781682 4.491936 5.339683 3.547156 28 H 6.165249 3.400635 4.140409 5.575000 4.394548 29 H 3.828808 7.672807 6.272760 3.247071 3.872161 30 H 6.376352 5.677889 4.701761 3.823876 2.414319 31 H 4.771663 7.799366 7.699772 2.222744 3.258543 32 H 6.012428 5.763547 6.379675 3.519544 2.803166 33 H 2.131811 8.593377 6.947364 5.028384 5.966518 34 H 1.081879 9.600164 8.213690 7.084765 8.150527 26 27 28 29 30 26 H 0.000000 27 H 6.761013 0.000000 28 H 5.180713 1.795274 0.000000 29 H 5.286376 5.092935 4.594835 0.000000 30 H 6.718645 2.511806 3.051805 3.099864 0.000000 31 H 4.487791 4.849765 4.403856 2.860665 3.929586 32 H 4.958387 2.744977 2.531105 3.928998 3.047838 33 H 4.774633 6.734581 5.784710 2.126798 5.001711 34 H 4.221265 8.458389 7.123660 4.495529 7.173918 31 32 33 34 31 H 0.000000 32 H 2.368360 0.000000 33 H 4.160610 5.488550 0.000000 34 H 5.722845 7.047259 2.489544 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.019796 -1.079054 0.087802 2 8 0 -2.670338 -0.319979 0.516847 3 8 0 -4.299232 -1.919492 1.428154 4 8 0 -3.458653 -2.142460 -1.009157 5 8 0 1.321759 3.453545 0.823798 6 8 0 -0.760167 3.478432 -0.854397 7 8 0 0.116901 0.397401 0.793342 8 8 0 -5.176782 -0.294596 -0.380997 9 8 0 1.738292 0.054610 -1.742338 10 8 0 5.022250 -2.868067 -0.482377 11 7 0 2.417235 0.100308 0.461774 12 7 0 3.389436 -1.375926 -1.065371 13 6 0 -1.931903 0.439448 -0.465394 14 6 0 1.369084 1.056439 0.825632 15 6 0 -0.882098 1.262733 0.244763 16 6 0 1.270912 2.323425 -0.056477 17 6 0 -0.132558 2.225890 -0.703499 18 6 0 2.452476 -0.385028 -0.854462 19 6 0 4.259745 -1.985145 -0.131284 20 6 0 3.209967 -0.462743 1.446427 21 6 0 4.105017 -1.444381 1.212060 22 1 0 -4.129032 -2.279330 -1.699592 23 1 0 -3.482530 -2.282972 1.810316 24 1 0 1.526392 4.233466 0.285149 25 1 0 -0.685080 3.914482 0.012047 26 1 0 3.438995 -1.725119 -2.016658 27 1 0 -2.612311 1.113092 -0.998057 28 1 0 -1.453912 -0.247572 -1.170430 29 1 0 1.605165 1.386055 1.843840 30 1 0 -1.356986 1.841764 1.051910 31 1 0 2.067224 2.371508 -0.801683 32 1 0 -0.045558 1.788067 -1.698833 33 1 0 3.064136 -0.043513 2.436297 34 1 0 4.717646 -1.853778 2.004236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3955898 0.1518882 0.1236902 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1977.2449435624 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73179342 A.U. after 11 cycles Convg = 0.7423D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001489696 RMS 0.000377168 Step number 24 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.81D-01 RLast= 2.50D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00111 0.00229 0.00272 0.00352 0.01093 Eigenvalues --- 0.01182 0.02024 0.02331 0.02448 0.02604 Eigenvalues --- 0.02661 0.02667 0.02800 0.02831 0.03073 Eigenvalues --- 0.03177 0.03604 0.04197 0.04301 0.04522 Eigenvalues --- 0.04662 0.05231 0.05293 0.05442 0.05473 Eigenvalues --- 0.05844 0.05910 0.06119 0.06276 0.06746 Eigenvalues --- 0.07368 0.07893 0.08799 0.11426 0.11572 Eigenvalues --- 0.13738 0.14156 0.14351 0.14498 0.15228 Eigenvalues --- 0.15698 0.15964 0.15985 0.16063 0.16239 Eigenvalues --- 0.16915 0.17435 0.17953 0.19277 0.19984 Eigenvalues --- 0.20929 0.21484 0.21804 0.22012 0.22406 Eigenvalues --- 0.22830 0.23332 0.24500 0.24923 0.25219 Eigenvalues --- 0.25914 0.27744 0.28334 0.32867 0.33786 Eigenvalues --- 0.33938 0.34031 0.34248 0.34280 0.34926 Eigenvalues --- 0.36823 0.37600 0.39216 0.41218 0.43845 Eigenvalues --- 0.44725 0.45519 0.48393 0.48497 0.49845 Eigenvalues --- 0.51112 0.51970 0.52037 0.52454 0.57060 Eigenvalues --- 0.60021 0.60785 0.61035 0.66292 0.75899 Eigenvalues --- 0.77125 0.90012 0.93917 0.95868 0.99095 Eigenvalues --- 1.017931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.71981 0.12356 0.25890 -0.10227 Cosine: 0.871 > 0.500 Length: 1.265 GDIIS step was calculated using 4 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01381486 RMS(Int)= 0.00017095 Iteration 2 RMS(Cart)= 0.00019300 RMS(Int)= 0.00002348 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002348 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03612 0.00090 -0.00266 0.00305 0.00040 3.03652 R2 3.03592 0.00051 -0.00172 0.00136 -0.00036 3.03555 R3 3.07569 -0.00077 -0.00003 -0.00106 -0.00109 3.07461 R4 2.78615 -0.00033 -0.00016 0.00024 0.00008 2.78623 R5 2.72986 -0.00013 -0.00025 -0.00041 -0.00066 2.72920 R6 1.83719 -0.00046 -0.00044 0.00036 -0.00008 1.83710 R7 1.83687 -0.00042 -0.00009 -0.00001 -0.00010 1.83677 R8 2.70874 -0.00147 0.00006 -0.00298 -0.00292 2.70582 R9 1.83244 0.00022 0.00094 -0.00028 0.00066 1.83310 R10 2.66279 0.00045 0.00092 0.00056 0.00149 2.66428 R11 1.83848 0.00070 0.00060 -0.00030 0.00031 1.83879 R12 2.67470 -0.00032 -0.00103 -0.00015 -0.00118 2.67353 R13 2.70418 0.00028 -0.00015 -0.00012 -0.00030 2.70388 R14 2.30799 -0.00007 -0.00007 0.00015 0.00007 2.30806 R15 2.30224 0.00010 0.00004 -0.00004 0.00000 2.30224 R16 2.76779 -0.00049 0.00075 -0.00143 -0.00068 2.76711 R17 2.65186 0.00000 0.00050 -0.00111 -0.00061 2.65125 R18 2.61506 -0.00034 0.00031 -0.00068 -0.00037 2.61470 R19 2.60772 -0.00029 -0.00047 0.00059 0.00012 2.60784 R20 2.67321 -0.00043 -0.00016 -0.00008 -0.00025 2.67297 R21 1.91725 -0.00021 0.00026 -0.00033 -0.00008 1.91717 R22 2.85606 -0.00013 0.00043 -0.00047 -0.00003 2.85603 R23 2.07051 0.00010 0.00027 -0.00006 0.00021 2.07072 R24 2.06798 -0.00002 -0.00020 0.00015 -0.00005 2.06793 R25 2.92328 -0.00098 -0.00313 -0.00005 -0.00316 2.92012 R26 2.07106 0.00032 0.00023 0.00019 0.00042 2.07148 R27 2.92064 -0.00048 -0.00042 -0.00031 -0.00075 2.91990 R28 2.08066 0.00006 -0.00026 0.00047 0.00021 2.08087 R29 2.92626 0.00114 0.00266 -0.00090 0.00178 2.92803 R30 2.06297 -0.00000 -0.00005 0.00058 0.00053 2.06350 R31 2.06140 -0.00016 -0.00059 0.00023 -0.00036 2.06104 R32 2.75209 -0.00039 -0.00075 0.00098 0.00023 2.75233 R33 2.54914 0.00003 -0.00001 0.00000 -0.00000 2.54913 R34 2.05004 -0.00015 0.00010 -0.00013 -0.00003 2.05001 R35 2.04446 -0.00020 0.00024 -0.00035 -0.00011 2.04435 A1 1.74209 0.00015 0.00032 -0.00014 0.00018 1.74227 A2 1.77123 -0.00022 -0.00039 -0.00005 -0.00044 1.77078 A3 2.08593 -0.00003 0.00071 -0.00098 -0.00026 2.08566 A4 1.85509 -0.00000 0.00020 0.00020 0.00040 1.85549 A5 1.99011 0.00007 0.00072 -0.00025 0.00047 1.99057 A6 1.98655 0.00002 -0.00148 0.00118 -0.00030 1.98625 A7 2.08995 -0.00045 0.00139 -0.00166 -0.00027 2.08968 A8 1.95782 -0.00015 -0.00021 0.00040 0.00019 1.95801 A9 1.91023 -0.00001 -0.00066 0.00087 0.00021 1.91044 A10 1.87599 -0.00139 -0.00386 -0.00322 -0.00708 1.86891 A11 1.84280 0.00053 0.00351 -0.00047 0.00303 1.84583 A12 1.92282 0.00033 0.00199 0.00030 0.00210 1.92491 A13 2.06776 0.00094 0.00117 -0.00126 -0.00009 2.06767 A14 2.09301 -0.00081 -0.00127 0.00161 0.00034 2.09335 A15 2.10864 -0.00010 -0.00037 0.00110 0.00073 2.10937 A16 2.24728 0.00001 0.00027 -0.00057 -0.00030 2.24698 A17 2.00823 -0.00000 0.00021 -0.00018 0.00003 2.00826 A18 2.02735 -0.00001 -0.00045 0.00073 0.00028 2.02763 A19 1.89858 0.00021 0.00172 -0.00123 0.00049 1.89907 A20 1.91382 -0.00009 -0.00025 0.00030 0.00005 1.91387 A21 1.90848 -0.00008 -0.00071 0.00075 0.00004 1.90852 A22 1.90167 0.00002 0.00045 -0.00020 0.00025 1.90192 A23 1.91911 -0.00005 -0.00135 0.00070 -0.00066 1.91845 A24 1.92199 -0.00002 0.00016 -0.00032 -0.00016 1.92183 A25 1.90021 0.00006 0.00001 0.00024 0.00027 1.90048 A26 1.88831 -0.00023 0.00057 -0.00065 -0.00013 1.88817 A27 1.93030 0.00022 0.00124 0.00007 0.00133 1.93163 A28 2.02464 0.00014 -0.00112 -0.00175 -0.00283 2.02181 A29 1.84729 -0.00047 -0.00323 0.00124 -0.00199 1.84529 A30 1.87247 0.00030 0.00261 0.00093 0.00353 1.87600 A31 1.91309 0.00013 -0.00058 -0.00026 -0.00080 1.91229 A32 1.84781 0.00003 0.00321 -0.00097 0.00214 1.84995 A33 1.91568 -0.00009 0.00016 -0.00027 -0.00008 1.91561 A34 1.96930 -0.00022 -0.00303 0.00138 -0.00159 1.96771 A35 1.90852 -0.00001 -0.00015 -0.00024 -0.00042 1.90810 A36 1.90839 0.00015 0.00051 0.00031 0.00083 1.90923 A37 1.86847 -0.00149 -0.00642 -0.00228 -0.00870 1.85977 A38 1.91602 0.00105 0.00422 0.00270 0.00692 1.92294 A39 1.93758 -0.00011 -0.00268 0.00046 -0.00224 1.93534 A40 1.81748 0.00044 0.00223 0.00028 0.00248 1.81996 A41 1.95955 0.00018 0.00018 -0.00065 -0.00042 1.95913 A42 1.95915 -0.00008 0.00241 -0.00054 0.00190 1.96105 A43 1.98630 -0.00065 -0.00438 0.00115 -0.00319 1.98311 A44 1.97408 0.00096 0.00333 -0.00098 0.00239 1.97647 A45 1.86981 -0.00013 -0.00228 0.00064 -0.00165 1.86817 A46 1.79511 -0.00049 -0.00020 0.00084 0.00053 1.79564 A47 1.92664 0.00040 0.00225 -0.00116 0.00110 1.92774 A48 1.91160 -0.00008 0.00167 -0.00062 0.00107 1.91267 A49 2.14443 0.00030 0.00019 -0.00017 0.00003 2.14446 A50 2.14648 -0.00035 -0.00014 0.00012 -0.00002 2.14646 A51 1.99188 0.00006 0.00004 0.00014 0.00017 1.99205 A52 2.10236 -0.00006 -0.00035 0.00039 0.00004 2.10240 A53 2.21608 0.00001 0.00051 -0.00065 -0.00013 2.21594 A54 1.96471 0.00004 -0.00015 0.00028 0.00013 1.96483 A55 2.15623 -0.00004 -0.00014 -0.00039 -0.00053 2.15571 A56 1.99875 -0.00001 -0.00082 0.00093 0.00011 1.99886 A57 2.12816 0.00005 0.00095 -0.00054 0.00042 2.12857 A58 2.09551 0.00003 0.00037 -0.00019 0.00018 2.09569 A59 2.06546 0.00002 0.00024 -0.00043 -0.00019 2.06527 A60 2.12220 -0.00005 -0.00061 0.00061 -0.00000 2.12220 D1 2.99734 0.00025 -0.00600 0.00753 0.00154 2.99888 D2 1.09490 0.00027 -0.00620 0.00737 0.00117 1.09607 D3 -1.10522 0.00045 -0.00437 0.00649 0.00213 -1.10310 D4 -0.69941 0.00007 0.00474 0.00063 0.00537 -0.69404 D5 1.13549 -0.00012 0.00449 0.00058 0.00507 1.14055 D6 -2.94469 -0.00005 0.00321 0.00209 0.00531 -2.93939 D7 -2.55421 -0.00012 0.00725 -0.00338 0.00387 -2.55034 D8 1.91522 -0.00021 0.00698 -0.00326 0.00372 1.91894 D9 -0.28994 -0.00032 0.00692 -0.00390 0.00302 -0.28692 D10 2.94719 0.00020 -0.00799 0.00672 -0.00127 2.94592 D11 0.86910 0.00010 -0.00942 0.00753 -0.00189 0.86721 D12 -1.23988 0.00023 -0.00902 0.00727 -0.00175 -1.24163 D13 2.85241 -0.00036 0.02744 0.01893 0.04638 2.89879 D14 -1.46827 -0.00011 0.02870 0.01938 0.04806 -1.42021 D15 0.70811 0.00046 0.03293 0.02095 0.05389 0.76200 D16 1.17702 -0.00033 -0.01539 -0.01819 -0.03360 1.14342 D17 -0.86342 0.00008 -0.01439 -0.01939 -0.03375 -0.89717 D18 -2.97149 -0.00033 -0.01697 -0.01846 -0.03543 -3.00692 D19 -2.45612 -0.00013 0.00781 -0.00235 0.00549 -2.45063 D20 -0.24175 -0.00006 0.00681 -0.00480 0.00205 -0.23970 D21 1.80437 0.00028 0.01100 -0.00402 0.00699 1.81135 D22 2.61210 -0.00007 -0.01350 0.00353 -0.00997 2.60213 D23 0.48321 0.00009 -0.01146 0.00260 -0.00889 0.47431 D24 -1.57466 -0.00006 -0.01394 0.00291 -0.01103 -1.58569 D25 1.18312 -0.00001 -0.00018 -0.00403 -0.00423 1.17889 D26 -0.95085 0.00015 -0.00015 -0.00212 -0.00225 -0.95310 D27 -3.02464 0.00002 -0.00047 -0.00314 -0.00361 -3.02826 D28 -1.78237 -0.00017 0.00275 -0.01334 -0.01061 -1.79298 D29 2.36685 -0.00001 0.00277 -0.01143 -0.00864 2.35821 D30 0.29305 -0.00014 0.00245 -0.01245 -0.01000 0.28305 D31 0.13528 -0.00020 -0.00080 -0.00649 -0.00730 0.12798 D32 -3.03571 0.00023 0.00367 -0.00290 0.00077 -3.03495 D33 3.09914 -0.00011 -0.00385 0.00295 -0.00089 3.09824 D34 -0.07186 0.00031 0.00062 0.00655 0.00717 -0.06468 D35 3.02441 0.00012 -0.00273 0.00539 0.00265 3.02706 D36 -0.12742 0.00009 -0.00350 0.00643 0.00292 -0.12450 D37 0.06311 -0.00014 0.00009 -0.00390 -0.00381 0.05930 D38 -3.08872 -0.00017 -0.00068 -0.00286 -0.00353 -3.09226 D39 -3.12335 0.00023 0.00494 -0.00170 0.00323 -3.12011 D40 0.04769 -0.00020 0.00045 -0.00530 -0.00484 0.04284 D41 -0.01042 0.00025 0.00627 -0.00267 0.00361 -0.00682 D42 -3.12258 -0.00019 0.00179 -0.00626 -0.00447 -3.12705 D43 3.12364 0.00029 0.00241 0.00238 0.00479 3.12843 D44 -0.00868 -0.00008 -0.00198 0.00085 -0.00112 -0.00980 D45 0.01098 0.00027 0.00105 0.00336 0.00442 0.01540 D46 -3.12134 -0.00009 -0.00333 0.00184 -0.00150 -3.12283 D47 1.19205 0.00001 0.00234 0.00416 0.00654 1.19859 D48 -3.03667 0.00001 0.00409 0.00364 0.00769 -3.02897 D49 -0.90874 0.00005 0.00259 0.00480 0.00738 -0.90136 D50 -3.00545 0.00004 0.00331 0.00368 0.00703 -2.99842 D51 -0.95098 0.00004 0.00506 0.00315 0.00818 -0.94280 D52 1.17694 0.00008 0.00356 0.00431 0.00787 1.18482 D53 -0.89746 0.00000 0.00296 0.00358 0.00658 -0.89088 D54 1.15701 -0.00000 0.00471 0.00306 0.00774 1.16474 D55 -2.99825 0.00004 0.00321 0.00422 0.00742 -2.99083 D56 1.93195 0.00091 0.00403 0.00695 0.01097 1.94292 D57 -0.09699 0.00016 0.00102 0.00475 0.00577 -0.09122 D58 -2.22064 -0.00012 -0.00347 0.00558 0.00212 -2.21852 D59 -2.21099 0.00090 0.00372 0.00553 0.00924 -2.20175 D60 2.04325 0.00015 0.00070 0.00333 0.00404 2.04729 D61 -0.08040 -0.00013 -0.00378 0.00416 0.00039 -0.08001 D62 -0.15104 0.00061 0.00081 0.00670 0.00751 -0.14353 D63 -2.17998 -0.00014 -0.00221 0.00450 0.00230 -2.17767 D64 1.97956 -0.00042 -0.00669 0.00533 -0.00135 1.97821 D65 -2.65802 -0.00017 0.01074 0.00052 0.01129 -2.64674 D66 -0.51606 0.00033 0.01226 0.00052 0.01280 -0.50325 D67 1.52212 0.00016 0.01506 -0.00026 0.01481 1.53693 D68 1.53270 -0.00023 0.01110 0.00068 0.01179 1.54448 D69 -2.60852 0.00027 0.01262 0.00068 0.01330 -2.59522 D70 -0.57035 0.00010 0.01542 -0.00010 0.01531 -0.55504 D71 -0.59530 -0.00017 0.01298 -0.00017 0.01281 -0.58250 D72 1.54667 0.00032 0.01451 -0.00017 0.01432 1.56099 D73 -2.69835 0.00015 0.01730 -0.00095 0.01633 -2.68202 D74 0.51776 0.00029 -0.00707 -0.00018 -0.00725 0.51050 D75 -1.63239 0.00087 -0.00342 -0.00160 -0.00503 -1.63742 D76 2.60195 0.00069 -0.00663 -0.00043 -0.00705 2.59490 D77 2.51318 -0.00074 -0.01148 -0.00147 -0.01296 2.50022 D78 0.36303 -0.00016 -0.00783 -0.00289 -0.01074 0.35230 D79 -1.68582 -0.00034 -0.01104 -0.00172 -0.01275 -1.69857 D80 -1.64609 -0.00029 -0.00847 -0.00237 -0.01084 -1.65693 D81 2.48695 0.00029 -0.00481 -0.00379 -0.00862 2.47833 D82 0.43810 0.00012 -0.00802 -0.00262 -0.01064 0.42746 D83 -3.13911 -0.00012 -0.00220 0.00082 -0.00137 -3.14048 D84 -0.00387 -0.00021 -0.00187 -0.00178 -0.00365 -0.00752 D85 -0.00753 0.00027 0.00254 0.00247 0.00501 -0.00252 D86 3.12772 0.00018 0.00286 -0.00013 0.00273 3.13045 D87 -0.01974 -0.00018 -0.00183 -0.00097 -0.00280 -0.02254 D88 3.12841 -0.00009 -0.00216 0.00172 -0.00044 3.12797 D89 3.13283 -0.00015 -0.00099 -0.00210 -0.00309 3.12974 D90 -0.00220 -0.00006 -0.00132 0.00059 -0.00073 -0.00293 Item Value Threshold Converged? Maximum Force 0.001490 0.002500 YES RMS Force 0.000377 0.001667 YES Maximum Displacement 0.053193 0.010000 NO RMS Displacement 0.013800 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606855 0.000000 3 O 1.606345 2.458288 0.000000 4 O 1.627011 2.503570 2.587590 0.000000 5 O 7.055917 5.512978 7.812278 7.589864 0.000000 6 O 5.678951 4.463870 6.840187 6.241038 2.684176 7 O 4.451702 2.894605 5.033330 4.742225 3.281312 8 O 1.474411 2.662537 2.585490 2.599509 7.612655 9 O 6.117286 4.943955 7.076273 5.655039 4.276136 10 O 9.226367 8.161000 9.565362 8.509925 7.422000 11 N 6.551237 5.103863 7.083830 6.448609 3.531383 12 N 7.486769 6.339483 8.092850 6.865352 5.569690 13 C 2.639975 1.444231 3.840960 3.047970 4.627033 14 C 5.845161 4.281498 6.436998 6.071791 2.387277 15 C 3.918411 2.403625 4.817508 4.450304 3.169588 16 C 6.290503 4.780379 7.160058 6.568841 1.431858 17 C 5.160335 3.794502 6.250603 5.498549 2.445701 18 C 6.561666 5.292474 7.282859 6.147047 4.328078 19 C 8.323846 7.152797 8.702821 7.752454 6.236947 20 C 7.390533 5.964305 7.667759 7.301939 4.370551 21 C 8.216984 6.910959 8.438828 7.911148 5.624514 22 H 2.155366 3.296898 3.154403 0.971976 8.306575 23 H 2.169050 2.485524 0.972153 2.825418 7.555349 24 H 7.664665 6.180757 8.536209 8.176721 0.970036 25 H 5.980074 4.679170 6.976876 6.723410 2.248972 26 H 7.749802 6.742369 8.454487 6.947737 6.264141 27 H 2.821211 2.085958 4.233172 3.362443 4.939647 28 H 2.976699 2.081014 4.201098 2.763801 5.038431 29 H 6.396825 4.800151 6.793454 6.801350 2.312376 30 H 4.065716 2.582200 4.785799 4.950987 3.155889 31 H 7.046210 5.602115 7.992840 7.126298 2.087452 32 H 5.208492 4.026594 6.448171 5.249090 3.320343 33 H 7.552548 6.070641 7.693731 7.678134 4.203093 34 H 8.992689 7.704523 9.063046 8.722493 6.385763 6 7 8 9 10 6 O 0.000000 7 O 3.599914 0.000000 8 O 5.821700 5.468014 0.000000 9 O 4.339165 3.020826 7.021738 0.000000 10 O 8.597512 6.030425 10.505980 4.573197 0.000000 11 N 4.821933 2.342447 7.644694 2.306526 4.060232 12 N 6.395239 4.158244 8.639256 2.287216 2.287368 13 C 3.282716 2.404131 3.326473 3.877819 7.689050 14 C 3.635155 1.414770 6.792212 2.780050 5.518329 15 C 2.474097 1.430831 4.609632 3.491602 7.240456 16 C 2.472394 2.398736 6.962930 2.864789 6.413324 17 C 1.409875 2.377624 5.640731 3.050306 7.252347 18 C 5.029806 2.960651 7.624832 1.221375 3.592619 19 C 7.457811 4.868161 9.578031 3.621122 1.218292 20 C 6.047419 3.280827 8.591229 3.549842 3.576493 21 C 7.222922 4.417257 9.490953 4.071260 2.395723 22 H 6.726288 5.602382 2.601882 6.273722 9.225732 23 H 6.899729 4.606699 3.409544 6.715362 8.836469 24 H 2.636680 4.104773 8.095366 4.650260 7.954413 25 H 0.973046 3.678589 6.140925 4.897695 8.887718 26 H 6.794340 4.837059 8.853124 2.476980 2.483537 27 H 3.010217 3.341312 2.987094 4.508239 8.609774 28 H 3.812361 2.591790 3.805186 3.222460 6.999861 29 H 4.151621 2.073221 7.342517 3.827215 5.928817 30 H 2.575980 2.079647 4.603489 4.529044 8.078517 31 H 3.046268 3.198205 7.720267 2.524663 6.014134 32 H 2.019500 2.868032 5.675082 2.498915 7.000665 33 H 6.148523 3.409830 8.729362 4.384815 4.509251 34 H 8.160029 5.269637 10.307880 5.152943 2.702536 11 12 13 14 15 11 N 0.000000 12 N 2.335848 0.000000 13 C 4.451573 5.637182 0.000000 14 C 1.464289 3.683800 3.595088 0.000000 15 C 3.503478 5.183651 1.511344 2.335114 0.000000 16 C 2.550396 4.376812 3.734539 1.545263 2.419880 17 C 3.519828 5.052591 2.545015 2.443248 1.545142 18 C 1.402981 1.380012 4.461690 2.463949 3.872971 19 C 2.844880 1.414474 6.646372 4.303175 6.091113 20 C 1.383639 2.679088 5.558755 2.465965 4.603920 21 C 2.407308 2.388282 6.540093 3.726361 5.758776 22 H 7.278201 7.566778 3.704314 6.902443 5.181164 23 H 6.509946 7.501285 3.871239 5.977594 4.666289 24 H 4.230968 6.065067 5.168735 3.220746 3.807846 25 H 4.943341 6.775525 3.708163 3.613989 2.653563 26 H 3.243114 1.014522 5.972252 4.482610 5.711567 27 H 5.324398 6.476614 1.095776 4.376656 2.135812 28 H 4.199422 4.948489 1.094299 3.686350 2.146760 29 H 2.053275 4.388640 4.332008 1.096182 2.964676 30 H 4.202150 6.111346 2.144340 2.852468 1.101146 31 H 2.616718 3.976451 4.445882 2.204094 3.319474 32 H 3.696223 4.724712 2.620782 2.993814 2.180522 33 H 2.082656 3.761086 5.803141 2.583985 4.705588 34 H 3.389146 3.378543 7.456290 4.590161 6.650429 16 17 18 19 20 16 C 0.000000 17 C 1.549449 0.000000 18 C 3.057044 3.679195 0.000000 19 C 5.238806 6.113396 2.519594 0.000000 20 C 3.706014 4.799742 2.423667 2.431056 0.000000 21 C 4.875402 5.925836 2.849978 1.456468 1.348944 22 H 7.273791 6.099895 6.873193 8.515890 8.184567 23 H 6.879158 6.152845 6.773392 7.995029 6.965410 24 H 1.951181 2.763739 4.845606 6.807390 5.119864 25 H 2.542526 1.918259 5.403435 7.707954 6.034900 26 H 4.990335 5.487413 2.029765 2.072675 3.693474 27 H 4.170565 2.728560 5.264002 7.572852 6.505782 28 H 3.899796 2.844066 3.897281 6.041458 5.342678 29 H 2.146496 3.198670 3.335603 4.720853 2.476618 30 H 2.901711 2.174801 4.805410 6.900808 5.139178 31 H 1.091958 2.209177 2.778499 4.914107 3.783584 32 H 2.173344 1.090654 3.428853 5.947287 5.066310 33 H 3.870642 5.023700 3.364470 3.434256 1.084818 34 H 5.786850 6.893580 3.931713 2.187951 2.125795 21 22 23 24 25 21 C 0.000000 22 H 8.765945 0.000000 23 H 7.678777 3.573076 0.000000 24 H 6.303125 8.827140 8.345343 0.000000 25 H 7.291478 7.273417 7.001562 2.256934 0.000000 26 H 3.308794 7.551526 7.917081 6.671230 7.289039 27 H 7.514559 3.777474 4.490094 5.318273 3.534412 28 H 6.153541 3.398543 4.141193 5.553987 4.388674 29 H 3.825269 7.672426 6.283999 3.246840 3.872783 30 H 6.383721 5.674159 4.693713 3.814794 2.389462 31 H 4.759876 7.782179 7.698633 2.228773 3.290465 32 H 6.023938 5.754977 6.380993 3.497448 2.806181 33 H 2.132040 8.598610 6.976123 5.024031 5.964696 34 H 1.081821 9.599544 8.244265 7.082663 8.153067 26 27 28 29 30 26 H 0.000000 27 H 6.733509 0.000000 28 H 5.150025 1.795243 0.000000 29 H 5.284810 5.097503 4.590170 0.000000 30 H 6.714066 2.514883 3.050934 3.112546 0.000000 31 H 4.483748 4.839508 4.389795 2.861363 3.937620 32 H 4.969567 2.727102 2.533020 3.937332 3.046019 33 H 4.774963 6.739125 5.781051 2.122632 5.014222 34 H 4.221289 8.457377 7.115653 4.491804 7.183863 31 32 33 34 31 H 0.000000 32 H 2.370292 0.000000 33 H 4.150318 5.498208 0.000000 34 H 5.709736 7.058744 2.489887 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.017320 -1.077636 0.089951 2 8 0 -2.670181 -0.315085 0.520896 3 8 0 -4.306710 -1.904785 1.436213 4 8 0 -3.448945 -2.151021 -0.992620 5 8 0 1.346886 3.449829 0.806413 6 8 0 -0.764475 3.481388 -0.850680 7 8 0 0.118934 0.406950 0.800624 8 8 0 -5.170117 -0.296835 -0.395121 9 8 0 1.714364 0.032012 -1.736975 10 8 0 5.014733 -2.873141 -0.479287 11 7 0 2.416219 0.102212 0.459052 12 7 0 3.373739 -1.389928 -1.061757 13 6 0 -1.925990 0.435573 -0.463226 14 6 0 1.372349 1.062740 0.822185 15 6 0 -0.881247 1.266461 0.245504 16 6 0 1.274097 2.320244 -0.070489 17 6 0 -0.135544 2.227773 -0.707004 18 6 0 2.440344 -0.395220 -0.852564 19 6 0 4.253635 -1.988342 -0.129866 20 6 0 3.221204 -0.447041 1.441283 21 6 0 4.115633 -1.429506 1.208026 22 1 0 -4.112931 -2.291747 -1.688362 23 1 0 -3.492576 -2.261085 1.830316 24 1 0 1.509967 4.229859 0.253306 25 1 0 -0.711661 3.905285 0.023586 26 1 0 3.412355 -1.750730 -2.009167 27 1 0 -2.603473 1.103358 -1.007105 28 1 0 -1.442478 -0.257558 -1.158406 29 1 0 1.616588 1.397473 1.837033 30 1 0 -1.360807 1.846957 1.048978 31 1 0 2.066878 2.357878 -0.820458 32 1 0 -0.058659 1.792661 -1.704147 33 1 0 3.085484 -0.016406 2.427673 34 1 0 4.738605 -1.827977 1.997624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3959125 0.1521313 0.1238113 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1977.9151884930 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73188325 A.U. after 11 cycles Convg = 0.6931D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000861535 RMS 0.000172974 Step number 25 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 1.25D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00086 0.00228 0.00274 0.00353 0.01027 Eigenvalues --- 0.01100 0.01934 0.02250 0.02417 0.02605 Eigenvalues --- 0.02654 0.02669 0.02796 0.02836 0.03052 Eigenvalues --- 0.03174 0.03602 0.04045 0.04299 0.04371 Eigenvalues --- 0.04708 0.05207 0.05297 0.05436 0.05469 Eigenvalues --- 0.05846 0.05900 0.06169 0.06290 0.06688 Eigenvalues --- 0.07393 0.07890 0.08759 0.11493 0.11556 Eigenvalues --- 0.13739 0.14118 0.14318 0.14406 0.14932 Eigenvalues --- 0.15666 0.15976 0.15984 0.16023 0.16305 Eigenvalues --- 0.16906 0.17490 0.18012 0.19245 0.20008 Eigenvalues --- 0.20971 0.21394 0.21807 0.22033 0.22419 Eigenvalues --- 0.22717 0.23278 0.24532 0.24942 0.25215 Eigenvalues --- 0.25750 0.27613 0.28347 0.32385 0.33698 Eigenvalues --- 0.33896 0.33982 0.34235 0.34287 0.34926 Eigenvalues --- 0.36597 0.37620 0.38813 0.41423 0.44261 Eigenvalues --- 0.44725 0.45488 0.48011 0.48466 0.50089 Eigenvalues --- 0.51114 0.51669 0.52038 0.52630 0.57189 Eigenvalues --- 0.60138 0.60778 0.61038 0.65761 0.75706 Eigenvalues --- 0.77145 0.87890 0.93916 0.95881 0.98593 Eigenvalues --- 1.017331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.155 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.69646 -0.52361 -0.07994 -0.03761 -0.05531 Cosine: 0.791 > 0.500 Length: 1.367 GDIIS step was calculated using 5 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.02500738 RMS(Int)= 0.00043190 Iteration 2 RMS(Cart)= 0.00052748 RMS(Int)= 0.00003026 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03652 0.00086 0.00091 0.00207 0.00298 3.03950 R2 3.03555 0.00057 -0.00024 0.00122 0.00098 3.03653 R3 3.07461 -0.00045 -0.00124 -0.00061 -0.00185 3.07275 R4 2.78623 -0.00035 0.00032 -0.00034 -0.00002 2.78621 R5 2.72920 0.00001 -0.00074 0.00002 -0.00072 2.72848 R6 1.83710 -0.00042 0.00035 -0.00052 -0.00018 1.83693 R7 1.83677 -0.00037 0.00019 -0.00054 -0.00034 1.83643 R8 2.70582 -0.00042 -0.00246 -0.00129 -0.00374 2.70208 R9 1.83310 0.00025 0.00045 0.00076 0.00121 1.83431 R10 2.66428 0.00035 0.00138 0.00146 0.00283 2.66711 R11 1.83879 0.00033 -0.00045 0.00045 -0.00001 1.83878 R12 2.67353 -0.00003 -0.00081 -0.00026 -0.00107 2.67246 R13 2.70388 0.00023 -0.00064 0.00060 -0.00007 2.70381 R14 2.30806 0.00007 0.00004 0.00034 0.00038 2.30845 R15 2.30224 0.00014 -0.00011 0.00027 0.00015 2.30239 R16 2.76711 0.00006 -0.00033 0.00039 0.00007 2.76717 R17 2.65125 0.00005 -0.00082 -0.00046 -0.00128 2.64997 R18 2.61470 -0.00024 -0.00025 -0.00070 -0.00094 2.61376 R19 2.60784 -0.00032 0.00065 -0.00056 0.00009 2.60793 R20 2.67297 -0.00036 0.00001 -0.00062 -0.00061 2.67236 R21 1.91717 -0.00017 -0.00000 -0.00038 -0.00038 1.91679 R22 2.85603 0.00006 0.00012 0.00050 0.00062 2.85665 R23 2.07072 0.00006 0.00006 0.00025 0.00032 2.07103 R24 2.06793 -0.00002 0.00002 -0.00008 -0.00005 2.06787 R25 2.92012 -0.00012 -0.00151 -0.00003 -0.00151 2.91861 R26 2.07148 0.00007 0.00013 -0.00001 0.00012 2.07160 R27 2.91990 -0.00013 -0.00013 -0.00021 -0.00036 2.91953 R28 2.08087 0.00002 0.00024 0.00009 0.00032 2.08119 R29 2.92803 0.00027 0.00023 0.00027 0.00052 2.92855 R30 2.06350 -0.00002 0.00079 0.00034 0.00113 2.06463 R31 2.06104 -0.00007 -0.00021 -0.00014 -0.00035 2.06069 R32 2.75233 -0.00045 0.00098 -0.00087 0.00011 2.75243 R33 2.54913 0.00008 -0.00010 0.00034 0.00024 2.54938 R34 2.05001 -0.00015 0.00009 -0.00035 -0.00026 2.04975 R35 2.04435 -0.00015 -0.00001 -0.00041 -0.00042 2.04392 A1 1.74227 0.00005 -0.00016 -0.00008 -0.00024 1.74203 A2 1.77078 -0.00007 0.00002 -0.00036 -0.00034 1.77045 A3 2.08566 -0.00004 -0.00045 -0.00059 -0.00104 2.08462 A4 1.85549 -0.00006 0.00053 -0.00044 0.00009 1.85559 A5 1.99057 0.00006 -0.00000 0.00073 0.00073 1.99130 A6 1.98625 0.00004 0.00013 0.00056 0.00068 1.98693 A7 2.08968 -0.00039 0.00015 -0.00249 -0.00234 2.08734 A8 1.95801 -0.00015 0.00077 -0.00098 -0.00021 1.95780 A9 1.91044 0.00002 0.00063 0.00055 0.00118 1.91162 A10 1.86891 -0.00023 -0.00463 -0.00014 -0.00477 1.86414 A11 1.84583 0.00045 0.00148 0.00370 0.00517 1.85101 A12 1.92491 0.00006 0.00205 0.00118 0.00301 1.92792 A13 2.06767 0.00063 -0.00137 0.00151 0.00009 2.06775 A14 2.09335 -0.00042 0.00152 0.00010 0.00157 2.09493 A15 2.10937 -0.00020 0.00080 -0.00015 0.00061 2.10998 A16 2.24698 0.00005 -0.00040 -0.00009 -0.00049 2.24649 A17 2.00826 -0.00001 -0.00011 0.00012 0.00002 2.00828 A18 2.02763 -0.00004 0.00049 0.00001 0.00050 2.02813 A19 1.89907 0.00014 -0.00033 0.00050 0.00017 1.89924 A20 1.91387 -0.00009 0.00022 -0.00075 -0.00053 1.91334 A21 1.90852 -0.00002 0.00043 0.00034 0.00077 1.90929 A22 1.90192 0.00006 0.00007 0.00102 0.00109 1.90301 A23 1.91845 -0.00007 -0.00039 -0.00080 -0.00120 1.91726 A24 1.92183 -0.00001 -0.00000 -0.00029 -0.00030 1.92154 A25 1.90048 -0.00009 0.00048 -0.00021 0.00030 1.90077 A26 1.88817 -0.00006 0.00025 0.00034 0.00050 1.88868 A27 1.93163 0.00005 0.00028 -0.00085 -0.00054 1.93108 A28 2.02181 0.00031 -0.00263 0.00130 -0.00128 2.02053 A29 1.84529 -0.00017 -0.00038 -0.00052 -0.00091 1.84438 A30 1.87600 -0.00003 0.00208 -0.00017 0.00191 1.87791 A31 1.91229 0.00009 -0.00077 0.00042 -0.00031 1.91198 A32 1.84995 0.00001 0.00172 0.00084 0.00243 1.85238 A33 1.91561 -0.00007 -0.00028 -0.00099 -0.00124 1.91437 A34 1.96771 -0.00005 -0.00033 -0.00007 -0.00033 1.96738 A35 1.90810 -0.00005 -0.00011 -0.00134 -0.00148 1.90661 A36 1.90923 0.00007 -0.00019 0.00118 0.00099 1.91022 A37 1.85977 -0.00026 -0.00451 -0.00007 -0.00458 1.85519 A38 1.92294 0.00012 0.00476 -0.00003 0.00475 1.92770 A39 1.93534 -0.00002 -0.00088 -0.00004 -0.00096 1.93437 A40 1.81996 0.00011 0.00130 0.00004 0.00127 1.82123 A41 1.95913 0.00007 -0.00119 0.00065 -0.00052 1.95861 A42 1.96105 -0.00003 0.00052 -0.00053 0.00002 1.96107 A43 1.98311 -0.00016 -0.00130 -0.00042 -0.00165 1.98146 A44 1.97647 0.00019 0.00040 0.00012 0.00056 1.97703 A45 1.86817 -0.00005 -0.00141 -0.00150 -0.00294 1.86523 A46 1.79564 -0.00008 0.00111 0.00049 0.00147 1.79711 A47 1.92774 0.00010 0.00094 0.00064 0.00159 1.92934 A48 1.91267 0.00000 0.00045 0.00084 0.00131 1.91398 A49 2.14446 0.00021 -0.00011 0.00034 0.00021 2.14467 A50 2.14646 -0.00029 0.00008 -0.00079 -0.00072 2.14575 A51 1.99205 0.00008 0.00010 0.00042 0.00052 1.99258 A52 2.10240 -0.00005 0.00035 -0.00013 0.00022 2.10262 A53 2.21594 0.00001 -0.00037 -0.00000 -0.00038 2.21556 A54 1.96483 0.00004 0.00004 0.00014 0.00017 1.96500 A55 2.15571 0.00003 -0.00039 0.00006 -0.00033 2.15538 A56 1.99886 -0.00002 0.00030 0.00025 0.00054 1.99941 A57 2.12857 -0.00001 0.00010 -0.00031 -0.00021 2.12836 A58 2.09569 -0.00000 0.00005 -0.00008 -0.00003 2.09565 A59 2.06527 0.00003 -0.00046 0.00016 -0.00030 2.06496 A60 2.12220 -0.00003 0.00040 -0.00008 0.00032 2.12252 D1 2.99888 0.00027 0.00150 0.01101 0.01251 3.01139 D2 1.09607 0.00033 0.00098 0.01159 0.01256 1.10863 D3 -1.10310 0.00036 0.00109 0.01154 0.01263 -1.09047 D4 -0.69404 -0.00002 0.00511 0.00066 0.00577 -0.68827 D5 1.14055 -0.00008 0.00522 0.00014 0.00535 1.14591 D6 -2.93939 -0.00003 0.00579 0.00102 0.00681 -2.93258 D7 -2.55034 -0.00021 0.00312 -0.00469 -0.00157 -2.55192 D8 1.91894 -0.00022 0.00313 -0.00435 -0.00122 1.91772 D9 -0.28692 -0.00028 0.00264 -0.00534 -0.00270 -0.28962 D10 2.94592 0.00022 -0.00193 0.01088 0.00894 2.95486 D11 0.86721 0.00011 -0.00195 0.00978 0.00783 0.87504 D12 -1.24163 0.00020 -0.00235 0.01040 0.00805 -1.23358 D13 2.89879 0.00004 0.05433 0.02293 0.07732 2.97611 D14 -1.42021 0.00009 0.05578 0.02293 0.07866 -1.34155 D15 0.76200 0.00014 0.05926 0.02220 0.08144 0.84345 D16 1.14342 -0.00010 -0.03175 -0.01760 -0.04941 1.09401 D17 -0.89717 -0.00002 -0.03257 -0.01803 -0.05055 -0.94771 D18 -3.00692 -0.00011 -0.03240 -0.01812 -0.05052 -3.05744 D19 -2.45063 -0.00025 0.00765 0.00621 0.01388 -2.43675 D20 -0.23970 0.00003 0.00485 0.00792 0.01281 -0.22689 D21 1.81135 -0.00001 0.00767 0.00744 0.01512 1.82647 D22 2.60213 -0.00003 -0.00911 -0.00679 -0.01593 2.58620 D23 0.47431 -0.00002 -0.00931 -0.00744 -0.01682 0.45750 D24 -1.58569 -0.00008 -0.00991 -0.00879 -0.01871 -1.60440 D25 1.17889 0.00006 -0.00776 -0.00006 -0.00785 1.17104 D26 -0.95310 -0.00000 -0.00660 -0.00127 -0.00784 -0.96094 D27 -3.02826 -0.00002 -0.00739 -0.00145 -0.00884 -3.03709 D28 -1.79298 -0.00003 -0.01386 -0.00966 -0.02355 -1.81653 D29 2.35821 -0.00009 -0.01270 -0.01087 -0.02354 2.33467 D30 0.28305 -0.00012 -0.01349 -0.01105 -0.02454 0.25851 D31 0.12798 -0.00002 -0.00518 -0.00196 -0.00713 0.12085 D32 -3.03495 0.00004 -0.00253 -0.00360 -0.00612 -3.04106 D33 3.09824 0.00006 0.00106 0.00775 0.00881 3.10705 D34 -0.06468 0.00011 0.00370 0.00612 0.00982 -0.05486 D35 3.02706 0.00012 0.00372 0.00596 0.00970 3.03676 D36 -0.12450 0.00009 0.00444 0.00583 0.01029 -0.11421 D37 0.05930 -0.00006 -0.00230 -0.00404 -0.00634 0.05296 D38 -3.09226 -0.00008 -0.00157 -0.00417 -0.00575 -3.09800 D39 -3.12011 -0.00002 -0.00004 -0.00612 -0.00616 -3.12628 D40 0.04284 -0.00008 -0.00269 -0.00450 -0.00719 0.03565 D41 -0.00682 0.00001 -0.00058 -0.00406 -0.00463 -0.01145 D42 -3.12705 -0.00005 -0.00323 -0.00243 -0.00566 -3.13271 D43 3.12843 0.00007 0.00164 0.00204 0.00367 3.13211 D44 -0.00980 -0.00000 0.00002 0.00041 0.00043 -0.00937 D45 0.01540 0.00004 0.00219 -0.00005 0.00214 0.01754 D46 -3.12283 -0.00003 0.00057 -0.00168 -0.00110 -3.12394 D47 1.19859 -0.00003 0.00208 -0.00066 0.00147 1.20006 D48 -3.02897 0.00001 0.00351 0.00063 0.00410 -3.02487 D49 -0.90136 0.00003 0.00296 0.00113 0.00409 -0.89727 D50 -2.99842 -0.00002 0.00219 -0.00067 0.00157 -2.99686 D51 -0.94280 0.00002 0.00362 0.00061 0.00420 -0.93861 D52 1.18482 0.00004 0.00308 0.00111 0.00418 1.18900 D53 -0.89088 -0.00004 0.00199 -0.00089 0.00115 -0.88974 D54 1.16474 -0.00000 0.00342 0.00039 0.00377 1.16851 D55 -2.99083 0.00002 0.00287 0.00089 0.00376 -2.98706 D56 1.94292 0.00009 0.00556 -0.00509 0.00046 1.94338 D57 -0.09122 0.00002 0.00152 -0.00504 -0.00351 -0.09473 D58 -2.21852 -0.00005 0.00072 -0.00479 -0.00406 -2.22259 D59 -2.20175 0.00014 0.00454 -0.00419 0.00035 -2.20141 D60 2.04729 0.00006 0.00051 -0.00415 -0.00362 2.04367 D61 -0.08001 -0.00001 -0.00029 -0.00389 -0.00417 -0.08419 D62 -0.14353 0.00009 0.00394 -0.00418 -0.00024 -0.14377 D63 -2.17767 0.00001 -0.00009 -0.00413 -0.00420 -2.18188 D64 1.97821 -0.00006 -0.00089 -0.00388 -0.00476 1.97345 D65 -2.64674 -0.00000 0.00960 0.00369 0.01330 -2.63343 D66 -0.50325 0.00009 0.01012 0.00393 0.01405 -0.48920 D67 1.53693 0.00009 0.01163 0.00545 0.01708 1.55400 D68 1.54448 -0.00009 0.00962 0.00267 0.01229 1.55678 D69 -2.59522 0.00000 0.01013 0.00292 0.01304 -2.58218 D70 -0.55504 0.00001 0.01164 0.00443 0.01607 -0.53897 D71 -0.58250 -0.00004 0.01013 0.00359 0.01371 -0.56879 D72 1.56099 0.00006 0.01064 0.00384 0.01446 1.57544 D73 -2.68202 0.00006 0.01215 0.00535 0.01748 -2.66454 D74 0.51050 0.00002 -0.00500 0.00065 -0.00435 0.50615 D75 -1.63742 0.00016 -0.00437 0.00076 -0.00362 -1.64104 D76 2.59490 0.00009 -0.00622 -0.00060 -0.00680 2.58809 D77 2.50022 -0.00016 -0.00743 0.00058 -0.00687 2.49335 D78 0.35230 -0.00002 -0.00680 0.00069 -0.00614 0.34616 D79 -1.69857 -0.00010 -0.00865 -0.00067 -0.00932 -1.70790 D80 -1.65693 -0.00003 -0.00776 0.00110 -0.00667 -1.66361 D81 2.47833 0.00011 -0.00713 0.00122 -0.00594 2.47239 D82 0.42746 0.00004 -0.00898 -0.00015 -0.00913 0.41833 D83 -3.14048 -0.00002 -0.00002 0.00050 0.00047 -3.14001 D84 -0.00752 -0.00002 -0.00171 0.00024 -0.00147 -0.00899 D85 -0.00252 0.00006 0.00173 0.00225 0.00397 0.00145 D86 3.13045 0.00006 0.00003 0.00199 0.00203 3.13247 D87 -0.02254 -0.00004 -0.00064 -0.00052 -0.00115 -0.02369 D88 3.12797 -0.00004 0.00112 -0.00026 0.00086 3.12883 D89 3.12974 -0.00001 -0.00142 -0.00038 -0.00179 3.12795 D90 -0.00293 -0.00001 0.00034 -0.00012 0.00023 -0.00271 Item Value Threshold Converged? Maximum Force 0.000862 0.002500 YES RMS Force 0.000173 0.001667 YES Maximum Displacement 0.099765 0.010000 NO RMS Displacement 0.025014 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608434 0.000000 3 O 1.606863 2.459644 0.000000 4 O 1.626032 2.503683 2.587308 0.000000 5 O 7.067761 5.521333 7.822946 7.591569 0.000000 6 O 5.685916 4.465318 6.839195 6.259831 2.689578 7 O 4.451254 2.895384 5.038829 4.731998 3.275886 8 O 1.474400 2.663107 2.586532 2.599238 7.630849 9 O 6.058665 4.900213 7.035544 5.586012 4.282188 10 O 9.204097 8.155084 9.572751 8.458102 7.409067 11 N 6.534909 5.095555 7.083604 6.411270 3.524890 12 N 7.446598 6.316404 8.076521 6.801692 5.564689 13 C 2.639251 1.443847 3.842005 3.053293 4.633243 14 C 5.843411 4.282462 6.443749 6.054860 2.380999 15 C 3.919996 2.403732 4.819054 4.450767 3.175749 16 C 6.289509 4.780558 7.163634 6.560878 1.429877 17 C 5.160208 3.793878 6.251108 5.503032 2.448374 18 C 6.521925 5.266099 7.262343 6.089199 4.326364 19 C 8.303781 7.147150 8.709708 7.704072 6.224548 20 C 7.397745 5.977945 7.696042 7.281460 4.352910 21 C 8.221437 6.924118 8.469616 7.885341 5.605923 22 H 2.155167 3.297960 3.154155 0.971795 8.311041 23 H 2.169317 2.484163 0.972059 2.827572 7.557598 24 H 7.629544 6.145592 8.502906 8.143293 0.970674 25 H 5.954609 4.649280 6.939857 6.710986 2.291398 26 H 7.692787 6.706994 8.422195 6.868382 6.262423 27 H 2.822019 2.085372 4.230900 3.377601 4.951634 28 H 2.972278 2.081210 4.205551 2.765471 5.036549 29 H 6.406616 4.810374 6.809609 6.790567 2.306910 30 H 4.068128 2.579414 4.781711 4.951253 3.174742 31 H 7.038482 5.598493 7.993083 7.111569 2.085508 32 H 5.202300 4.024505 6.448283 5.253695 3.320887 33 H 7.578406 6.098962 7.739525 7.674149 4.181100 34 H 9.010645 7.728827 9.110371 8.707062 6.363215 6 7 8 9 10 6 O 0.000000 7 O 3.598776 0.000000 8 O 5.826203 5.467136 0.000000 9 O 4.342001 3.009573 6.950955 0.000000 10 O 8.595547 6.038157 10.471952 4.572963 0.000000 11 N 4.821500 2.342270 7.625340 2.306227 4.059831 12 N 6.395130 4.158370 8.587816 2.286988 2.287290 13 C 3.288861 2.404114 3.318809 3.832885 7.674682 14 C 3.635062 1.414205 6.790903 2.779406 5.518842 15 C 2.473829 1.430795 4.609999 3.469413 7.239205 16 C 2.474306 2.398062 6.960271 2.872041 6.407169 17 C 1.411374 2.379609 5.634873 3.045967 7.249061 18 C 5.030578 2.956287 7.576246 1.221577 3.592420 19 C 7.455846 4.875072 9.548465 3.620574 1.218373 20 C 6.044720 3.292479 8.596368 3.549535 3.576587 21 C 7.219879 4.430203 9.490362 4.070888 2.395621 22 H 6.749724 5.591434 2.603186 6.194694 9.156992 23 H 6.895110 4.610482 3.409712 6.686259 8.858212 24 H 2.580069 4.084017 8.056441 4.667053 7.976519 25 H 0.973042 3.665939 6.116088 4.912267 8.901405 26 H 6.794737 4.833510 8.781158 2.476385 2.483884 27 H 3.019263 3.341898 2.978289 4.462186 8.590561 28 H 3.822057 2.590152 3.788967 3.166038 6.974305 29 H 4.153315 2.072397 7.358313 3.827691 5.926908 30 H 2.571854 2.078863 4.611304 4.513221 8.085151 31 H 3.051329 3.199104 7.707238 2.542620 6.002566 32 H 2.018504 2.879438 5.653452 2.499934 7.002419 33 H 6.145475 3.425465 8.757002 4.384676 4.509053 34 H 8.156176 5.286148 10.322042 5.152394 2.701882 11 12 13 14 15 11 N 0.000000 12 N 2.335711 0.000000 13 C 4.437885 5.610246 0.000000 14 C 1.464325 3.683975 3.591955 0.000000 15 C 3.500265 5.174328 1.511672 2.337064 0.000000 16 C 2.548716 4.375622 3.732020 1.544464 2.421362 17 C 3.518007 5.048923 2.544846 2.444044 1.544951 18 C 1.402304 1.380057 4.432336 2.463465 3.860648 19 C 2.844366 1.414150 6.632512 4.303537 6.089792 20 C 1.383142 2.679239 5.561038 2.466690 4.611757 21 C 2.406770 2.388197 6.540658 3.727211 5.765961 22 H 7.234756 7.489146 3.708706 6.883625 5.182596 23 H 6.513329 7.497865 3.873360 5.982459 4.664782 24 H 4.247771 6.087771 5.131525 3.220964 3.773718 25 H 4.956649 6.790186 3.688564 3.622943 2.634854 26 H 3.242657 1.014320 5.935670 4.482178 5.696845 27 H 5.310949 6.446494 1.095943 4.375086 2.137024 28 H 4.175188 4.909984 1.094272 3.675564 2.146159 29 H 2.052664 4.387856 4.337020 1.096245 2.973028 30 H 4.208061 6.109086 2.143668 2.862776 1.101318 31 H 2.614150 3.975203 4.438986 2.203471 3.319545 32 H 3.699903 4.726162 2.617380 3.000108 2.181366 33 H 2.082462 3.761126 5.816960 2.585286 4.720678 34 H 3.388547 3.378082 7.464488 4.591269 6.662296 16 17 18 19 20 16 C 0.000000 17 C 1.549722 0.000000 18 C 3.058454 3.675778 0.000000 19 C 5.232875 6.110190 2.519046 0.000000 20 C 3.697292 4.798575 2.423062 2.431193 0.000000 21 C 4.865993 5.923985 2.849359 1.456525 1.349073 22 H 7.264797 6.104448 6.805526 8.453404 8.156884 23 H 6.880927 6.153047 6.762473 8.013817 6.997041 24 H 1.946643 2.725820 4.864692 6.828210 5.132132 25 H 2.569938 1.923122 5.417755 7.721271 6.045661 26 H 4.991063 5.482729 2.029658 2.072538 3.693410 27 H 4.169392 2.727590 5.233576 7.555223 6.506539 28 H 3.891391 2.844658 3.856766 6.016103 5.333391 29 H 2.147279 3.202129 3.334937 4.718981 2.473861 30 H 2.911782 2.175493 4.800365 6.907693 5.157186 31 H 1.092556 2.209890 2.783230 4.903098 3.767634 32 H 2.174408 1.090469 3.431248 5.949277 5.070448 33 H 3.860257 5.024175 3.363936 3.434179 1.084679 34 H 5.775378 6.892205 3.930890 2.187627 2.125910 21 22 23 24 25 21 C 0.000000 22 H 8.729573 0.000000 23 H 7.716919 3.575238 0.000000 24 H 6.318244 8.793905 8.311067 0.000000 25 H 7.302941 7.266751 6.959982 2.242222 0.000000 26 H 3.308712 7.454914 7.901037 6.695788 7.303921 27 H 7.512156 3.793861 4.488792 5.277070 3.516348 28 H 6.142259 3.394930 4.151905 5.519160 4.377624 29 H 3.822689 7.661647 6.293257 3.254442 3.884980 30 H 6.400695 5.678444 4.681244 3.783036 2.359308 31 H 4.741954 7.763917 7.700335 2.247343 3.328560 32 H 6.027387 5.755451 6.387291 3.464398 2.809947 33 H 2.131916 8.589755 7.021042 5.030519 5.973551 34 H 1.081596 9.573505 8.298234 7.095606 8.163541 26 27 28 29 30 26 H 0.000000 27 H 6.692628 0.000000 28 H 5.102016 1.795170 0.000000 29 H 5.283949 5.105883 4.585230 0.000000 30 H 6.705280 2.516691 3.049722 3.132857 0.000000 31 H 4.487251 4.832493 4.376100 2.860575 3.946348 32 H 4.969535 2.715038 2.534879 3.944247 3.044493 33 H 4.774778 6.752145 5.782664 2.119409 5.041206 34 H 4.220864 8.462394 7.111468 4.488943 7.206522 31 32 33 34 31 H 0.000000 32 H 2.370419 0.000000 33 H 4.131344 5.503492 0.000000 34 H 5.687681 7.062491 2.489927 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.008163 -1.078840 0.091101 2 8 0 -2.670244 -0.300284 0.528000 3 8 0 -4.321520 -1.870671 1.453753 4 8 0 -3.415995 -2.178276 -0.950319 5 8 0 1.371155 3.453023 0.782767 6 8 0 -0.757897 3.488460 -0.860313 7 8 0 0.117553 0.426672 0.816061 8 8 0 -5.152333 -0.313429 -0.436986 9 8 0 1.671274 -0.005016 -1.725026 10 8 0 4.999500 -2.882549 -0.478150 11 7 0 2.409063 0.100147 0.457470 12 7 0 3.342002 -1.415684 -1.054954 13 6 0 -1.919741 0.437770 -0.460290 14 6 0 1.375765 1.072320 0.819993 15 6 0 -0.880003 1.278565 0.244804 16 6 0 1.280820 2.320211 -0.085061 17 6 0 -0.132607 2.231605 -0.714355 18 6 0 2.412161 -0.417591 -0.845754 19 6 0 4.242075 -1.993943 -0.130127 20 6 0 3.237571 -0.425421 1.432373 21 6 0 4.131628 -1.408353 1.198914 22 1 0 -4.065478 -2.341453 -1.654542 23 1 0 -3.513749 -2.209236 1.875393 24 1 0 1.465497 4.234693 0.215053 25 1 0 -0.743160 3.900340 0.021134 26 1 0 3.361515 -1.794517 -1.995672 27 1 0 -2.594445 1.097188 -1.017995 28 1 0 -1.430047 -0.263402 -1.142924 29 1 0 1.631693 1.413944 1.829718 30 1 0 -1.366131 1.865518 1.039831 31 1 0 2.070850 2.344625 -0.839338 32 1 0 -0.063751 1.794753 -1.711120 33 1 0 3.121096 0.023459 2.412918 34 1 0 4.773149 -1.788966 1.982136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3952380 0.1528530 0.1241338 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1978.9743004668 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73193648 A.U. after 12 cycles Convg = 0.5681D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000441090 RMS 0.000108927 Step number 26 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 1.84D-01 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00082 0.00232 0.00286 0.00361 0.00694 Eigenvalues --- 0.01106 0.01844 0.02178 0.02416 0.02605 Eigenvalues --- 0.02651 0.02673 0.02792 0.02860 0.03069 Eigenvalues --- 0.03200 0.03554 0.03800 0.04264 0.04361 Eigenvalues --- 0.04673 0.05200 0.05293 0.05440 0.05470 Eigenvalues --- 0.05845 0.05916 0.06158 0.06315 0.06674 Eigenvalues --- 0.07413 0.07891 0.08779 0.11554 0.11751 Eigenvalues --- 0.13745 0.14139 0.14318 0.14402 0.15050 Eigenvalues --- 0.15687 0.15980 0.16004 0.16016 0.16328 Eigenvalues --- 0.16917 0.17554 0.18174 0.19403 0.20035 Eigenvalues --- 0.20938 0.21353 0.21791 0.22085 0.22428 Eigenvalues --- 0.22689 0.23269 0.24555 0.24998 0.25239 Eigenvalues --- 0.25805 0.27629 0.28296 0.32362 0.33721 Eigenvalues --- 0.33892 0.33982 0.34236 0.34289 0.34932 Eigenvalues --- 0.36681 0.37683 0.38939 0.41473 0.44709 Eigenvalues --- 0.45171 0.45724 0.47862 0.48473 0.50821 Eigenvalues --- 0.51185 0.51740 0.52116 0.53183 0.57451 Eigenvalues --- 0.60342 0.60886 0.61514 0.66405 0.75642 Eigenvalues --- 0.77216 0.88831 0.93931 0.95915 0.98437 Eigenvalues --- 1.019471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.189 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.01354 -1.30241 0.28808 0.12241 -0.23014 DIIS coeff's: 0.23541 -0.12690 Cosine: 0.883 > 0.500 Length: 1.340 GDIIS step was calculated using 7 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.03342139 RMS(Int)= 0.00051253 Iteration 2 RMS(Cart)= 0.00074999 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03950 -0.00000 0.00326 -0.00030 0.00296 3.04246 R2 3.03653 0.00016 0.00140 -0.00009 0.00131 3.03784 R3 3.07275 -0.00005 -0.00165 -0.00037 -0.00202 3.07074 R4 2.78621 -0.00034 -0.00003 -0.00028 -0.00031 2.78590 R5 2.72848 0.00012 -0.00052 0.00006 -0.00046 2.72802 R6 1.83693 -0.00031 -0.00010 -0.00030 -0.00040 1.83653 R7 1.83643 -0.00020 -0.00031 -0.00015 -0.00047 1.83596 R8 2.70208 0.00016 -0.00297 0.00016 -0.00281 2.69926 R9 1.83431 0.00011 0.00075 -0.00015 0.00060 1.83491 R10 2.66711 0.00007 0.00211 -0.00028 0.00182 2.66893 R11 1.83878 -0.00001 -0.00007 -0.00054 -0.00061 1.83817 R12 2.67246 0.00019 -0.00081 0.00032 -0.00049 2.67197 R13 2.70381 0.00004 0.00029 -0.00027 0.00003 2.70384 R14 2.30845 0.00006 0.00037 0.00009 0.00046 2.30890 R15 2.30239 0.00011 0.00015 0.00011 0.00027 2.30266 R16 2.76717 0.00028 0.00038 0.00062 0.00100 2.76817 R17 2.64997 0.00018 -0.00129 0.00009 -0.00120 2.64877 R18 2.61376 -0.00001 -0.00091 0.00015 -0.00076 2.61300 R19 2.60793 -0.00031 0.00016 -0.00036 -0.00021 2.60772 R20 2.67236 -0.00016 -0.00059 -0.00022 -0.00082 2.67154 R21 1.91679 -0.00001 -0.00042 0.00009 -0.00033 1.91645 R22 2.85665 0.00007 0.00056 0.00020 0.00076 2.85740 R23 2.07103 -0.00002 0.00020 -0.00022 -0.00002 2.07101 R24 2.06787 0.00001 0.00001 0.00021 0.00022 2.06810 R25 2.91861 0.00010 0.00024 -0.00060 -0.00036 2.91826 R26 2.07160 -0.00005 -0.00001 -0.00017 -0.00019 2.07142 R27 2.91953 -0.00007 -0.00004 -0.00047 -0.00052 2.91902 R28 2.08119 -0.00002 0.00022 -0.00008 0.00014 2.08133 R29 2.92855 -0.00005 -0.00046 0.00040 -0.00007 2.92848 R30 2.06463 -0.00006 0.00103 -0.00009 0.00094 2.06557 R31 2.06069 -0.00005 -0.00016 -0.00019 -0.00035 2.06034 R32 2.75243 -0.00044 0.00018 -0.00070 -0.00052 2.75191 R33 2.54938 0.00003 0.00025 -0.00003 0.00023 2.54961 R34 2.04975 -0.00005 -0.00028 -0.00002 -0.00030 2.04944 R35 2.04392 -0.00000 -0.00046 0.00011 -0.00035 2.04357 A1 1.74203 -0.00004 -0.00015 -0.00044 -0.00059 1.74143 A2 1.77045 0.00001 -0.00035 0.00015 -0.00020 1.77024 A3 2.08462 0.00002 -0.00113 0.00007 -0.00106 2.08356 A4 1.85559 -0.00007 -0.00017 -0.00027 -0.00043 1.85515 A5 1.99130 0.00003 0.00046 -0.00012 0.00033 1.99163 A6 1.98693 0.00004 0.00119 0.00050 0.00169 1.98862 A7 2.08734 -0.00019 -0.00265 -0.00044 -0.00309 2.08425 A8 1.95780 -0.00015 -0.00016 -0.00066 -0.00081 1.95699 A9 1.91162 0.00001 0.00139 0.00034 0.00173 1.91335 A10 1.86414 0.00009 -0.00121 -0.00093 -0.00214 1.86200 A11 1.85101 0.00011 0.00365 -0.00130 0.00235 1.85336 A12 1.92792 -0.00003 0.00239 0.00086 0.00327 1.93119 A13 2.06775 0.00033 0.00011 0.00046 0.00047 2.06822 A14 2.09493 -0.00016 0.00162 0.00004 0.00157 2.09649 A15 2.10998 -0.00017 0.00044 -0.00003 0.00034 2.11031 A16 2.24649 0.00010 -0.00047 0.00031 -0.00018 2.24630 A17 2.00828 -0.00002 -0.00004 -0.00004 -0.00008 2.00820 A18 2.02813 -0.00007 0.00055 -0.00019 0.00036 2.02849 A19 1.89924 -0.00002 -0.00027 -0.00075 -0.00101 1.89822 A20 1.91334 -0.00003 -0.00067 -0.00029 -0.00096 1.91238 A21 1.90929 0.00003 0.00101 0.00059 0.00161 1.91090 A22 1.90301 0.00004 0.00123 -0.00010 0.00113 1.90414 A23 1.91726 -0.00003 -0.00104 0.00025 -0.00079 1.91646 A24 1.92154 0.00000 -0.00027 0.00027 0.00001 1.92154 A25 1.90077 -0.00007 0.00054 -0.00006 0.00048 1.90126 A26 1.88868 -0.00004 0.00024 0.00023 0.00048 1.88916 A27 1.93108 -0.00000 -0.00128 0.00025 -0.00103 1.93005 A28 2.02053 0.00022 -0.00018 -0.00033 -0.00050 2.02002 A29 1.84438 -0.00002 -0.00023 0.00013 -0.00010 1.84428 A30 1.87791 -0.00010 0.00079 -0.00021 0.00058 1.87849 A31 1.91198 0.00006 -0.00006 0.00017 0.00011 1.91209 A32 1.85238 0.00002 0.00131 0.00097 0.00229 1.85466 A33 1.91437 -0.00006 -0.00131 -0.00128 -0.00259 1.91178 A34 1.96738 -0.00005 0.00051 -0.00047 0.00003 1.96741 A35 1.90661 0.00002 -0.00121 0.00095 -0.00026 1.90635 A36 1.91022 0.00001 0.00077 -0.00040 0.00037 1.91059 A37 1.85519 0.00026 0.00032 0.00028 0.00059 1.85578 A38 1.92770 -0.00031 0.00053 -0.00043 0.00010 1.92780 A39 1.93437 0.00005 0.00033 0.00053 0.00085 1.93523 A40 1.82123 -0.00001 0.00028 0.00027 0.00056 1.82179 A41 1.95861 -0.00001 -0.00038 -0.00049 -0.00087 1.95774 A42 1.96107 0.00002 -0.00100 -0.00017 -0.00118 1.95990 A43 1.98146 0.00002 0.00007 -0.00036 -0.00029 1.98117 A44 1.97703 -0.00007 -0.00043 0.00015 -0.00029 1.97674 A45 1.86523 0.00001 -0.00161 -0.00067 -0.00228 1.86295 A46 1.79711 0.00008 0.00130 0.00082 0.00211 1.79922 A47 1.92934 -0.00003 0.00049 0.00048 0.00097 1.93031 A48 1.91398 -0.00001 0.00033 -0.00036 -0.00003 1.91395 A49 2.14467 0.00006 0.00019 -0.00023 -0.00004 2.14464 A50 2.14575 -0.00005 -0.00077 0.00047 -0.00030 2.14545 A51 1.99258 -0.00001 0.00055 -0.00017 0.00038 1.99296 A52 2.10262 -0.00008 0.00029 -0.00022 0.00009 2.10270 A53 2.21556 0.00004 -0.00045 0.00015 -0.00030 2.21527 A54 1.96500 0.00004 0.00015 0.00007 0.00021 1.96521 A55 2.15538 0.00003 -0.00015 0.00004 -0.00009 2.15529 A56 1.99941 -0.00004 0.00066 -0.00015 0.00050 1.99990 A57 2.12836 0.00002 -0.00051 0.00013 -0.00039 2.12797 A58 2.09565 0.00001 -0.00014 -0.00002 -0.00017 2.09549 A59 2.06496 0.00005 -0.00030 0.00049 0.00019 2.06515 A60 2.12252 -0.00006 0.00043 -0.00046 -0.00003 2.12249 D1 3.01139 0.00022 0.01704 0.00768 0.02473 3.03612 D2 1.10863 0.00030 0.01735 0.00805 0.02540 1.13403 D3 -1.09047 0.00024 0.01683 0.00721 0.02404 -1.06643 D4 -0.68827 -0.00005 0.00112 -0.00139 -0.00027 -0.68853 D5 1.14591 -0.00007 0.00064 -0.00145 -0.00081 1.14510 D6 -2.93258 -0.00006 0.00237 -0.00109 0.00128 -2.93130 D7 -2.55192 -0.00027 -0.00640 -0.00642 -0.01282 -2.56474 D8 1.91772 -0.00021 -0.00607 -0.00592 -0.01199 1.90572 D9 -0.28962 -0.00022 -0.00735 -0.00591 -0.01326 -0.30288 D10 2.95486 0.00017 0.01486 0.00802 0.02289 2.97775 D11 0.87504 0.00014 0.01392 0.00876 0.02268 0.89772 D12 -1.23358 0.00014 0.01404 0.00823 0.02227 -1.21132 D13 2.97611 0.00009 0.03019 0.00849 0.03869 3.01480 D14 -1.34155 0.00008 0.03095 0.00875 0.03971 -1.30184 D15 0.84345 -0.00009 0.03028 0.00860 0.03888 0.88232 D16 1.09401 -0.00003 -0.02997 -0.00536 -0.03532 1.05869 D17 -0.94771 -0.00010 -0.03139 -0.00627 -0.03766 -0.98538 D18 -3.05744 -0.00005 -0.03044 -0.00545 -0.03589 -3.09333 D19 -2.43675 -0.00016 0.01260 0.00429 0.01689 -2.41986 D20 -0.22689 0.00004 0.01290 0.00400 0.01691 -0.20998 D21 1.82647 -0.00010 0.01327 0.00403 0.01731 1.84378 D22 2.58620 -0.00006 -0.01236 -0.00574 -0.01809 2.56811 D23 0.45750 -0.00005 -0.01371 -0.00585 -0.01956 0.43794 D24 -1.60440 -0.00005 -0.01469 -0.00526 -0.01994 -1.62433 D25 1.17104 0.00006 -0.00554 0.00191 -0.00363 1.16742 D26 -0.96094 0.00000 -0.00616 0.00187 -0.00428 -0.96522 D27 -3.03709 0.00001 -0.00689 0.00224 -0.00464 -3.04173 D28 -1.81653 0.00003 -0.02054 -0.00149 -0.02204 -1.83857 D29 2.33467 -0.00002 -0.02115 -0.00153 -0.02269 2.31197 D30 0.25851 -0.00002 -0.02189 -0.00116 -0.02305 0.23546 D31 0.12085 -0.00001 -0.00547 -0.00321 -0.00867 0.11218 D32 -3.04106 0.00003 -0.00662 0.00065 -0.00595 -3.04701 D33 3.10705 0.00002 0.00978 0.00023 0.01001 3.11706 D34 -0.05486 0.00006 0.00863 0.00409 0.01272 -0.04214 D35 3.03676 0.00003 0.00963 0.00051 0.01016 3.04692 D36 -0.11421 0.00003 0.01043 0.00186 0.01230 -0.10191 D37 0.05296 -0.00004 -0.00570 -0.00302 -0.00872 0.04425 D38 -3.09800 -0.00004 -0.00490 -0.00167 -0.00657 -3.10458 D39 -3.12628 -0.00003 -0.00774 -0.00075 -0.00848 -3.13476 D40 0.03565 -0.00007 -0.00661 -0.00460 -0.01120 0.02445 D41 -0.01145 0.00004 -0.00630 0.00275 -0.00354 -0.01499 D42 -3.13271 -0.00000 -0.00517 -0.00110 -0.00627 -3.13897 D43 3.13211 -0.00002 0.00275 -0.00077 0.00198 3.13409 D44 -0.00937 0.00006 0.00101 0.00337 0.00438 -0.00499 D45 0.01754 -0.00008 0.00131 -0.00431 -0.00300 0.01454 D46 -3.12394 -0.00001 -0.00044 -0.00017 -0.00060 -3.12454 D47 1.20006 -0.00001 -0.00083 0.00062 -0.00021 1.19985 D48 -3.02487 0.00002 0.00109 0.00165 0.00274 -3.02213 D49 -0.89727 0.00002 0.00155 0.00150 0.00305 -0.89422 D50 -2.99686 -0.00004 -0.00108 -0.00023 -0.00130 -2.99816 D51 -0.93861 -0.00000 0.00084 0.00081 0.00165 -0.93696 D52 1.18900 -0.00001 0.00131 0.00065 0.00196 1.19096 D53 -0.88974 -0.00002 -0.00128 0.00020 -0.00108 -0.89081 D54 1.16851 0.00001 0.00064 0.00124 0.00188 1.17039 D55 -2.98706 0.00001 0.00111 0.00108 0.00219 -2.98488 D56 1.94338 -0.00024 -0.00594 -0.00070 -0.00664 1.93674 D57 -0.09473 -0.00001 -0.00681 -0.00046 -0.00727 -0.10200 D58 -2.22259 -0.00002 -0.00555 -0.00016 -0.00572 -2.22830 D59 -2.20141 -0.00020 -0.00516 -0.00082 -0.00598 -2.20739 D60 2.04367 0.00003 -0.00603 -0.00058 -0.00661 2.03706 D61 -0.08419 0.00002 -0.00478 -0.00028 -0.00506 -0.08925 D62 -0.14377 -0.00016 -0.00500 -0.00101 -0.00601 -0.14978 D63 -2.18188 0.00007 -0.00587 -0.00077 -0.00664 -2.18851 D64 1.97345 0.00006 -0.00462 -0.00047 -0.00509 1.96837 D65 -2.63343 0.00004 0.00841 0.00472 0.01312 -2.62031 D66 -0.48920 0.00001 0.00878 0.00524 0.01402 -0.47518 D67 1.55400 0.00003 0.01009 0.00547 0.01556 1.56956 D68 1.55678 -0.00002 0.00734 0.00414 0.01148 1.56826 D69 -2.58218 -0.00004 0.00772 0.00467 0.01238 -2.56980 D70 -0.53897 -0.00003 0.00902 0.00490 0.01392 -0.52505 D71 -0.56879 -0.00002 0.00799 0.00354 0.01153 -0.55726 D72 1.57544 -0.00004 0.00837 0.00406 0.01243 1.58787 D73 -2.66454 -0.00002 0.00967 0.00429 0.01397 -2.65057 D74 0.50615 -0.00013 -0.00115 -0.00291 -0.00407 0.50208 D75 -1.64104 -0.00017 -0.00187 -0.00309 -0.00496 -1.64600 D76 2.58809 -0.00017 -0.00326 -0.00392 -0.00717 2.58092 D77 2.49335 0.00003 -0.00040 -0.00264 -0.00305 2.49030 D78 0.34616 -0.00000 -0.00111 -0.00282 -0.00394 0.34222 D79 -1.70790 -0.00001 -0.00250 -0.00364 -0.00615 -1.71405 D80 -1.66361 0.00003 -0.00124 -0.00315 -0.00439 -1.66800 D81 2.47239 -0.00001 -0.00195 -0.00333 -0.00529 2.46710 D82 0.41833 -0.00001 -0.00334 -0.00415 -0.00750 0.41083 D83 -3.14001 0.00005 0.00091 0.00284 0.00375 -3.13626 D84 -0.00899 0.00007 -0.00083 0.00343 0.00260 -0.00639 D85 0.00145 -0.00003 0.00280 -0.00163 0.00117 0.00262 D86 3.13247 -0.00001 0.00106 -0.00104 0.00002 3.13249 D87 -0.02369 0.00002 -0.00050 0.00169 0.00118 -0.02251 D88 3.12883 -0.00000 0.00129 0.00107 0.00237 3.13120 D89 3.12795 0.00002 -0.00137 0.00025 -0.00112 3.12683 D90 -0.00271 -0.00000 0.00042 -0.00036 0.00006 -0.00264 Item Value Threshold Converged? Maximum Force 0.000441 0.002500 YES RMS Force 0.000109 0.001667 YES Maximum Displacement 0.172312 0.010000 NO RMS Displacement 0.033459 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610000 0.000000 3 O 1.607555 2.460758 0.000000 4 O 1.624965 2.503853 2.586582 0.000000 5 O 7.078161 5.526559 7.828929 7.587945 0.000000 6 O 5.700263 4.467916 6.838015 6.292761 2.687844 7 O 4.445352 2.894547 5.042415 4.705938 3.271762 8 O 1.474237 2.663515 2.587266 2.599614 7.653527 9 O 5.993151 4.857999 6.999744 5.507461 4.288952 10 O 9.161968 8.145072 9.578846 8.365482 7.405242 11 N 6.507641 5.084569 7.081502 6.347874 3.526660 12 N 7.391406 6.291271 8.061439 6.708546 5.566078 13 C 2.638052 1.443604 3.843396 3.065722 4.636843 14 C 5.836407 4.282055 6.448726 6.021207 2.380208 15 C 3.921836 2.402993 4.818895 4.450218 3.179757 16 C 6.287350 4.780096 7.165897 6.548401 1.428388 17 C 5.161549 3.792925 6.250699 5.512385 2.447232 18 C 6.471681 5.239336 7.244229 6.009937 4.329500 19 C 8.267444 7.139129 8.717087 7.619390 6.220491 20 C 7.391678 5.988019 7.720933 7.226753 4.346009 21 C 8.209426 6.933239 8.497252 7.820031 5.598138 22 H 2.155225 3.301940 3.149204 0.971548 8.318450 23 H 2.169249 2.484142 0.971849 2.825924 7.554293 24 H 7.616524 6.127608 8.484733 8.127688 0.970992 25 H 5.947283 4.628973 6.911435 6.717807 2.316596 26 H 7.621058 6.670618 8.393282 6.763128 6.265632 27 H 2.827621 2.084467 4.227680 3.415175 4.959675 28 H 2.961497 2.082237 4.213030 2.768637 5.033295 29 H 6.412896 4.819816 6.823700 6.761440 2.308019 30 H 4.076202 2.576988 4.775383 4.954032 3.188926 31 H 7.027793 5.593937 7.992541 7.091844 2.085188 32 H 5.196161 4.022314 6.448831 5.265906 3.317870 33 H 7.591700 6.122760 7.779408 7.635234 4.171289 34 H 9.010353 7.747836 9.152445 8.647661 6.352336 6 7 8 9 10 6 O 0.000000 7 O 3.597692 0.000000 8 O 5.842369 5.463716 0.000000 9 O 4.339784 3.002623 6.863231 0.000000 10 O 8.590635 6.046972 10.409833 4.572718 0.000000 11 N 4.820146 2.342897 7.594619 2.305843 4.059440 12 N 6.391541 4.160722 8.512713 2.286913 2.287081 13 C 3.295663 2.404550 3.305438 3.789004 7.657011 14 C 3.635041 1.413945 6.787658 2.779231 5.519828 15 C 2.474156 1.430809 4.613343 3.447912 7.236898 16 C 2.474829 2.398119 6.958776 2.878569 6.402364 17 C 1.412339 2.381434 5.631127 3.039082 7.243585 18 C 5.028096 2.955277 7.510474 1.221819 3.592073 19 C 7.451193 4.883804 9.496333 3.620122 1.218515 20 C 6.041938 3.304117 8.589836 3.549145 3.576418 21 C 7.215927 4.443511 9.472172 4.070571 2.395316 22 H 6.799389 5.568452 2.607513 6.104936 9.037308 23 H 6.889411 4.613582 3.409653 6.670047 8.887890 24 H 2.547116 4.071408 8.049629 4.678904 7.987570 25 H 0.972718 3.654721 6.119453 4.917554 8.908677 26 H 6.790727 4.832924 8.682000 2.475992 2.483865 27 H 3.029965 3.342865 2.967496 4.417168 8.568300 28 H 3.830964 2.590416 3.754372 3.111361 6.944874 29 H 4.155952 2.071376 7.377765 3.828185 5.926334 30 H 2.568955 2.077079 4.633921 4.497240 8.091237 31 H 3.053188 3.200985 7.690464 2.558332 5.992530 32 H 2.017526 2.889450 5.627380 2.494878 6.997428 33 H 6.143889 3.439621 8.777624 4.384456 4.508509 34 H 8.151773 5.302065 10.318257 5.151926 2.701488 11 12 13 14 15 11 N 0.000000 12 N 2.335370 0.000000 13 C 4.422763 5.581539 0.000000 14 C 1.464853 3.684578 3.588862 0.000000 15 C 3.496868 5.164545 1.512073 2.339510 0.000000 16 C 2.548595 4.375266 3.730034 1.544276 2.423154 17 C 3.515143 5.043080 2.544974 2.444400 1.544676 18 C 1.401669 1.379946 4.402705 2.463724 3.848730 19 C 2.843802 1.413717 6.616766 4.304400 6.088204 20 C 1.382742 2.678897 5.561307 2.467923 4.619402 21 C 2.406463 2.387772 6.538576 3.728657 5.772653 22 H 7.165308 7.375826 3.724796 6.851950 5.189838 23 H 6.518758 7.504597 3.879421 5.986549 4.661966 24 H 4.259432 6.101358 5.112424 3.222018 3.756276 25 H 4.965553 6.797381 3.676360 3.629334 2.621307 26 H 3.242019 1.014144 5.897866 4.482257 5.681895 27 H 5.296662 6.414876 1.095932 4.373980 2.138197 28 H 4.149370 4.869490 1.094390 3.665049 2.146025 29 H 2.052970 4.387795 4.342604 1.096146 2.982348 30 H 4.213811 6.106385 2.143880 2.873087 1.101391 31 H 2.613071 3.974618 4.432041 2.203068 3.319423 32 H 3.698818 4.721281 2.614459 3.003446 2.181686 33 H 2.082308 3.760653 5.828470 2.586868 4.735473 34 H 3.388048 3.377505 7.469225 4.592662 6.673189 16 17 18 19 20 16 C 0.000000 17 C 1.549687 0.000000 18 C 3.060355 3.670442 0.000000 19 C 5.227827 6.104990 2.518444 0.000000 20 C 3.690184 4.796525 2.422394 2.430937 0.000000 21 C 4.858221 5.920813 2.848777 1.456248 1.349195 22 H 7.258072 6.122371 6.713981 8.347141 8.093305 23 H 6.882227 6.153437 6.761248 8.041176 7.028364 24 H 1.944101 2.704147 4.876932 6.838032 5.137319 25 H 2.588281 1.925347 5.424826 7.728443 6.053847 26 H 4.992319 5.475689 2.029369 2.072232 3.692889 27 H 4.169346 2.728124 5.203080 7.535900 6.505817 28 H 3.883891 2.845136 3.816006 5.988452 5.321626 29 H 2.147477 3.205310 3.334968 4.718304 2.472942 30 H 2.920611 2.175582 4.795459 6.914721 5.175600 31 H 1.093055 2.209406 2.787658 4.892688 3.753196 32 H 2.174214 1.090283 3.427719 5.944814 5.069581 33 H 3.851775 5.024409 3.363355 3.433637 1.084519 34 H 5.765545 6.889457 3.930137 2.187345 2.125847 21 22 23 24 25 21 C 0.000000 22 H 8.648720 0.000000 23 H 7.756982 3.569091 0.000000 24 H 6.324122 8.789781 8.287734 0.000000 25 H 7.310816 7.292069 6.923074 2.241630 0.000000 26 H 3.308237 7.324282 7.898979 6.710929 7.310166 27 H 7.507546 3.841473 4.489366 5.257835 3.507298 28 H 6.127735 3.392926 4.173125 5.498869 4.370608 29 H 3.821919 7.636922 6.299101 3.260277 3.896018 30 H 6.417884 5.694050 4.663211 3.769873 2.337943 31 H 4.725708 7.746416 7.703752 2.257744 3.353844 32 H 6.025034 5.771141 6.397144 3.443640 2.810938 33 H 2.131665 8.545862 7.060427 5.031960 5.982321 34 H 1.081412 9.497676 8.351181 7.098879 8.171216 26 27 28 29 30 26 H 0.000000 27 H 6.650617 0.000000 28 H 5.052735 1.795261 0.000000 29 H 5.283719 5.114984 4.580942 0.000000 30 H 6.696114 2.518577 3.049527 3.153934 0.000000 31 H 4.490860 4.826189 4.362658 2.858863 3.953497 32 H 4.963220 2.706390 2.535963 3.948562 3.042640 33 H 4.774120 6.763520 5.781484 2.118312 5.068684 34 H 4.220299 8.464419 7.103184 4.487724 7.229071 31 32 33 34 31 H 0.000000 32 H 2.368003 0.000000 33 H 4.114308 5.504675 0.000000 34 H 5.667534 7.060360 2.489483 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.991945 -1.083116 0.088001 2 8 0 -2.673065 -0.274840 0.534480 3 8 0 -4.344849 -1.816732 1.474183 4 8 0 -3.358363 -2.222279 -0.882251 5 8 0 1.392270 3.462174 0.759512 6 8 0 -0.743321 3.501382 -0.872118 7 8 0 0.112674 0.451945 0.834223 8 8 0 -5.122194 -0.349265 -0.509809 9 8 0 1.627613 -0.035131 -1.712042 10 8 0 4.969690 -2.902216 -0.479121 11 7 0 2.397431 0.095302 0.457585 12 7 0 3.302744 -1.443333 -1.048058 13 6 0 -1.915001 0.448966 -0.458212 14 6 0 1.378014 1.082782 0.820170 15 6 0 -0.879311 1.297614 0.244287 16 6 0 1.289747 2.322861 -0.095910 17 6 0 -0.126161 2.240123 -0.720320 18 6 0 2.380560 -0.438413 -0.838385 19 6 0 4.220906 -2.005786 -0.131969 20 6 0 3.246995 -0.411683 1.423598 21 6 0 4.137269 -1.397862 1.188672 22 1 0 -3.986252 -2.431116 -1.593622 23 1 0 -3.548896 -2.129673 1.935721 24 1 0 1.454850 4.239955 0.181614 25 1 0 -0.755259 3.905705 0.012506 26 1 0 3.303573 -1.837509 -1.982463 27 1 0 -2.585877 1.101152 -1.028865 28 1 0 -1.420234 -0.260569 -1.128625 29 1 0 1.646515 1.430383 1.824469 30 1 0 -1.370522 1.892781 1.030131 31 1 0 2.077263 2.332653 -0.853862 32 1 0 -0.062979 1.799618 -1.715649 33 1 0 3.149756 0.052817 2.398773 34 1 0 4.794274 -1.765159 1.965131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3930834 0.1541099 0.1246642 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1980.3478618953 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73197004 A.U. after 11 cycles Convg = 0.8777D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000915567 RMS 0.000113679 Step number 27 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 1.39D-01 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00077 0.00236 0.00283 0.00359 0.00642 Eigenvalues --- 0.01114 0.01743 0.02135 0.02415 0.02607 Eigenvalues --- 0.02659 0.02679 0.02790 0.02885 0.03119 Eigenvalues --- 0.03177 0.03469 0.03719 0.04274 0.04379 Eigenvalues --- 0.04685 0.05202 0.05295 0.05446 0.05475 Eigenvalues --- 0.05845 0.05917 0.06145 0.06325 0.06670 Eigenvalues --- 0.07420 0.07886 0.08795 0.11549 0.11701 Eigenvalues --- 0.13745 0.14139 0.14310 0.14476 0.15078 Eigenvalues --- 0.15717 0.15981 0.16005 0.16082 0.16351 Eigenvalues --- 0.16957 0.17716 0.18169 0.19583 0.20077 Eigenvalues --- 0.20983 0.21358 0.21885 0.22078 0.22419 Eigenvalues --- 0.22683 0.23272 0.24582 0.25053 0.25335 Eigenvalues --- 0.25810 0.27607 0.28322 0.32514 0.33744 Eigenvalues --- 0.33895 0.33985 0.34239 0.34290 0.34952 Eigenvalues --- 0.36687 0.37674 0.38977 0.41472 0.44722 Eigenvalues --- 0.45417 0.46366 0.47979 0.48471 0.50474 Eigenvalues --- 0.51129 0.51826 0.52274 0.53034 0.57375 Eigenvalues --- 0.60149 0.60879 0.61404 0.67721 0.75592 Eigenvalues --- 0.77187 0.93589 0.94186 0.95938 0.98630 Eigenvalues --- 1.018711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.102 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23246 -0.06347 -0.56026 0.29051 0.02909 DIIS coeff's: 0.07838 0.05321 -0.05992 Cosine: 0.690 > 0.500 Length: 1.702 GDIIS step was calculated using 8 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.01071161 RMS(Int)= 0.00003405 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00001327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04246 -0.00092 0.00026 -0.00061 -0.00035 3.04210 R2 3.03784 -0.00019 0.00023 -0.00016 0.00007 3.03791 R3 3.07074 0.00040 -0.00011 -0.00010 -0.00021 3.07053 R4 2.78590 -0.00017 -0.00024 -0.00002 -0.00025 2.78565 R5 2.72802 0.00024 0.00010 0.00016 0.00026 2.72827 R6 1.83653 -0.00008 -0.00034 0.00012 -0.00022 1.83631 R7 1.83596 0.00002 -0.00025 0.00013 -0.00012 1.83584 R8 2.69926 0.00049 0.00004 0.00008 0.00012 2.69938 R9 1.83491 -0.00001 0.00034 -0.00015 0.00019 1.83510 R10 2.66893 -0.00009 0.00051 -0.00010 0.00040 2.66934 R11 1.83817 0.00010 0.00007 -0.00010 -0.00003 1.83814 R12 2.67197 0.00012 -0.00003 0.00014 0.00011 2.67208 R13 2.70384 0.00001 0.00017 -0.00026 -0.00010 2.70373 R14 2.30890 -0.00003 0.00015 -0.00008 0.00007 2.30898 R15 2.30266 0.00002 0.00014 -0.00004 0.00010 2.30276 R16 2.76817 0.00018 0.00057 -0.00015 0.00042 2.76859 R17 2.64877 0.00032 -0.00000 0.00026 0.00026 2.64903 R18 2.61300 0.00012 -0.00015 0.00021 0.00006 2.61306 R19 2.60772 -0.00021 -0.00044 0.00003 -0.00040 2.60732 R20 2.67154 0.00012 -0.00027 0.00020 -0.00006 2.67148 R21 1.91645 0.00014 -0.00008 0.00021 0.00013 1.91659 R22 2.85740 -0.00001 0.00037 -0.00027 0.00010 2.85750 R23 2.07101 -0.00002 0.00006 -0.00013 -0.00007 2.07095 R24 2.06810 -0.00003 -0.00002 0.00002 0.00000 2.06810 R25 2.91826 0.00001 -0.00026 -0.00020 -0.00045 2.91781 R26 2.07142 -0.00004 -0.00010 -0.00001 -0.00011 2.07131 R27 2.91902 -0.00001 -0.00010 -0.00010 -0.00021 2.91881 R28 2.08133 -0.00002 -0.00006 0.00002 -0.00004 2.08129 R29 2.92848 0.00002 0.00039 0.00004 0.00044 2.92893 R30 2.06557 -0.00014 0.00005 -0.00014 -0.00009 2.06548 R31 2.06034 0.00001 -0.00015 0.00014 -0.00001 2.06032 R32 2.75191 -0.00025 -0.00069 0.00003 -0.00065 2.75126 R33 2.54961 0.00001 0.00014 -0.00008 0.00006 2.54967 R34 2.04944 0.00007 -0.00013 0.00017 0.00005 2.04949 R35 2.04357 0.00012 -0.00008 0.00023 0.00015 2.04372 A1 1.74143 0.00004 -0.00016 0.00044 0.00027 1.74171 A2 1.77024 -0.00007 -0.00004 -0.00046 -0.00050 1.76974 A3 2.08356 0.00005 -0.00004 -0.00011 -0.00015 2.08341 A4 1.85515 0.00002 -0.00026 0.00036 0.00009 1.85525 A5 1.99163 -0.00001 0.00033 -0.00027 0.00006 1.99169 A6 1.98862 -0.00003 0.00009 0.00011 0.00020 1.98881 A7 2.08425 0.00007 -0.00077 0.00036 -0.00040 2.08384 A8 1.95699 -0.00006 -0.00062 0.00013 -0.00049 1.95650 A9 1.91335 -0.00012 0.00013 -0.00048 -0.00035 1.91300 A10 1.86200 0.00011 0.00010 -0.00106 -0.00096 1.86104 A11 1.85336 0.00011 0.00119 0.00012 0.00131 1.85467 A12 1.93119 -0.00005 0.00083 -0.00007 0.00065 1.93184 A13 2.06822 0.00020 0.00076 -0.00026 0.00052 2.06874 A14 2.09649 -0.00013 -0.00017 0.00003 -0.00013 2.09637 A15 2.11031 -0.00008 -0.00026 0.00020 -0.00006 2.11026 A16 2.24630 0.00009 0.00011 0.00015 0.00026 2.24656 A17 2.00820 0.00000 0.00009 0.00005 0.00013 2.00833 A18 2.02849 -0.00009 -0.00016 -0.00016 -0.00033 2.02817 A19 1.89822 0.00006 0.00020 -0.00023 -0.00003 1.89819 A20 1.91238 -0.00003 -0.00040 0.00012 -0.00028 1.91210 A21 1.91090 -0.00001 0.00014 0.00004 0.00018 1.91108 A22 1.90414 0.00002 0.00044 -0.00002 0.00042 1.90456 A23 1.91646 -0.00006 -0.00041 -0.00010 -0.00052 1.91595 A24 1.92154 0.00003 0.00003 0.00020 0.00023 1.92177 A25 1.90126 -0.00007 -0.00011 -0.00032 -0.00042 1.90084 A26 1.88916 -0.00001 0.00036 -0.00012 0.00021 1.88937 A27 1.93005 0.00001 -0.00028 0.00040 0.00013 1.93018 A28 2.02002 0.00015 0.00056 -0.00018 0.00040 2.02042 A29 1.84428 -0.00003 -0.00035 0.00006 -0.00030 1.84398 A30 1.87849 -0.00005 -0.00022 0.00020 -0.00002 1.87847 A31 1.91209 0.00007 0.00023 0.00025 0.00051 1.91261 A32 1.85466 0.00005 0.00095 0.00017 0.00105 1.85572 A33 1.91178 -0.00004 -0.00078 0.00018 -0.00059 1.91119 A34 1.96741 -0.00011 -0.00035 -0.00024 -0.00057 1.96684 A35 1.90635 -0.00001 -0.00032 -0.00012 -0.00046 1.90589 A36 1.91059 0.00004 0.00028 -0.00022 0.00007 1.91066 A37 1.85578 0.00013 0.00013 -0.00010 0.00003 1.85581 A38 1.92780 -0.00019 -0.00016 -0.00035 -0.00051 1.92728 A39 1.93523 0.00005 0.00003 0.00019 0.00021 1.93543 A40 1.82179 0.00002 0.00014 0.00019 0.00030 1.82210 A41 1.95774 -0.00001 0.00008 -0.00000 0.00009 1.95783 A42 1.95990 -0.00000 -0.00020 0.00007 -0.00012 1.95978 A43 1.98117 0.00008 -0.00049 0.00001 -0.00045 1.98072 A44 1.97674 -0.00010 0.00005 -0.00048 -0.00040 1.97633 A45 1.86295 0.00001 -0.00102 0.00076 -0.00026 1.86268 A46 1.79922 -0.00002 0.00041 -0.00020 0.00015 1.79938 A47 1.93031 -0.00002 0.00069 0.00005 0.00074 1.93105 A48 1.91395 0.00005 0.00048 -0.00019 0.00030 1.91425 A49 2.14464 0.00003 0.00006 -0.00012 -0.00004 2.14459 A50 2.14545 0.00004 -0.00020 0.00040 0.00021 2.14566 A51 1.99296 -0.00007 0.00011 -0.00028 -0.00017 1.99279 A52 2.10270 -0.00010 -0.00019 -0.00011 -0.00029 2.10241 A53 2.21527 0.00008 0.00015 0.00014 0.00029 2.21556 A54 1.96521 0.00002 0.00002 -0.00002 0.00001 1.96522 A55 2.15529 -0.00000 0.00009 -0.00011 -0.00003 2.15526 A56 1.99990 -0.00007 -0.00008 -0.00020 -0.00027 1.99963 A57 2.12797 0.00007 -0.00001 0.00031 0.00030 2.12827 A58 2.09549 0.00004 -0.00000 0.00006 0.00005 2.09554 A59 2.06515 0.00004 0.00025 0.00016 0.00041 2.06555 A60 2.12249 -0.00008 -0.00024 -0.00021 -0.00045 2.12204 D1 3.03612 0.00008 0.00414 0.00364 0.00778 3.04390 D2 1.13403 0.00006 0.00447 0.00326 0.00773 1.14176 D3 -1.06643 0.00013 0.00441 0.00358 0.00799 -1.05844 D4 -0.68853 -0.00002 0.00057 -0.00185 -0.00129 -0.68982 D5 1.14510 -0.00008 0.00040 -0.00210 -0.00170 1.14340 D6 -2.93130 -0.00011 0.00054 -0.00188 -0.00133 -2.93264 D7 -2.56474 -0.00017 -0.00210 -0.00533 -0.00743 -2.57217 D8 1.90572 -0.00019 -0.00183 -0.00574 -0.00758 1.89815 D9 -0.30288 -0.00018 -0.00212 -0.00574 -0.00786 -0.31074 D10 2.97775 0.00008 0.00405 0.00411 0.00816 2.98590 D11 0.89772 0.00004 0.00363 0.00421 0.00783 0.90555 D12 -1.21132 0.00004 0.00375 0.00387 0.00762 -1.20370 D13 3.01480 0.00009 0.01638 0.00200 0.01839 3.03320 D14 -1.30184 0.00010 0.01653 0.00200 0.01852 -1.28332 D15 0.88232 -0.00001 0.01617 0.00197 0.01814 0.90046 D16 1.05869 -0.00000 -0.00765 -0.00042 -0.00809 1.05060 D17 -0.98538 0.00003 -0.00787 0.00017 -0.00768 -0.99306 D18 -3.09333 0.00003 -0.00782 0.00019 -0.00763 -3.10096 D19 -2.41986 -0.00013 0.00483 0.00012 0.00496 -2.41491 D20 -0.20998 -0.00000 0.00569 -0.00039 0.00532 -0.20467 D21 1.84378 -0.00006 0.00547 0.00001 0.00549 1.84926 D22 2.56811 -0.00004 -0.00573 0.00026 -0.00548 2.56263 D23 0.43794 0.00001 -0.00600 0.00030 -0.00572 0.43221 D24 -1.62433 -0.00003 -0.00646 0.00037 -0.00609 -1.63042 D25 1.16742 0.00004 0.00059 -0.00051 0.00007 1.16748 D26 -0.96522 0.00000 -0.00019 0.00002 -0.00016 -0.96538 D27 -3.04173 -0.00000 0.00001 -0.00017 -0.00016 -3.04189 D28 -1.83857 0.00008 -0.00249 -0.00023 -0.00274 -1.84131 D29 2.31197 0.00005 -0.00328 0.00030 -0.00297 2.30900 D30 0.23546 0.00004 -0.00307 0.00011 -0.00297 0.23250 D31 0.11218 0.00006 -0.00046 0.00006 -0.00041 0.11177 D32 -3.04701 0.00003 -0.00076 0.00026 -0.00052 -3.04753 D33 3.11706 0.00001 0.00265 -0.00024 0.00241 3.11947 D34 -0.04214 -0.00002 0.00235 -0.00004 0.00231 -0.03983 D35 3.04692 -0.00001 0.00156 0.00022 0.00175 3.04867 D36 -0.10191 -0.00003 0.00162 -0.00031 0.00129 -0.10062 D37 0.04425 0.00002 -0.00172 0.00054 -0.00117 0.04308 D38 -3.10458 -0.00001 -0.00165 0.00002 -0.00163 -3.10621 D39 -3.13476 -0.00001 -0.00228 -0.00009 -0.00238 -3.13713 D40 0.02445 0.00002 -0.00198 -0.00028 -0.00227 0.02218 D41 -0.01499 0.00006 -0.00049 0.00225 0.00175 -0.01324 D42 -3.13897 0.00009 -0.00020 0.00206 0.00186 -3.13712 D43 3.13409 0.00003 0.00019 0.00224 0.00243 3.13652 D44 -0.00499 -0.00000 0.00076 0.00011 0.00088 -0.00412 D45 0.01454 -0.00004 -0.00162 -0.00012 -0.00174 0.01280 D46 -3.12454 -0.00008 -0.00104 -0.00225 -0.00330 -3.12784 D47 1.19985 -0.00004 -0.00136 -0.00709 -0.00843 1.19142 D48 -3.02213 -0.00000 -0.00024 -0.00686 -0.00712 -3.02925 D49 -0.89422 -0.00003 -0.00034 -0.00739 -0.00774 -0.90195 D50 -2.99816 -0.00004 -0.00146 -0.00710 -0.00854 -3.00670 D51 -0.93696 0.00001 -0.00034 -0.00687 -0.00724 -0.94419 D52 1.19096 -0.00002 -0.00045 -0.00740 -0.00785 1.18311 D53 -0.89081 -0.00003 -0.00140 -0.00694 -0.00832 -0.89913 D54 1.17039 0.00001 -0.00028 -0.00671 -0.00701 1.16338 D55 -2.98488 -0.00002 -0.00039 -0.00724 -0.00763 -2.99251 D56 1.93674 -0.00014 -0.00301 0.00000 -0.00301 1.93372 D57 -0.10200 0.00000 -0.00295 0.00036 -0.00259 -0.10459 D58 -2.22830 -0.00000 -0.00285 0.00016 -0.00269 -2.23099 D59 -2.20739 -0.00014 -0.00249 -0.00063 -0.00312 -2.21051 D60 2.03706 0.00001 -0.00242 -0.00027 -0.00269 2.03436 D61 -0.08925 -0.00000 -0.00232 -0.00047 -0.00279 -0.09204 D62 -0.14978 -0.00012 -0.00275 -0.00052 -0.00327 -0.15304 D63 -2.18851 0.00002 -0.00268 -0.00016 -0.00284 -2.19135 D64 1.96837 0.00001 -0.00258 -0.00036 -0.00294 1.96543 D65 -2.62031 0.00007 0.00379 0.00070 0.00450 -2.61581 D66 -0.47518 -0.00002 0.00386 -0.00001 0.00386 -0.47132 D67 1.56956 0.00002 0.00494 -0.00032 0.00462 1.57418 D68 1.56826 0.00001 0.00309 0.00042 0.00351 1.57177 D69 -2.56980 -0.00008 0.00316 -0.00030 0.00287 -2.56693 D70 -0.52505 -0.00004 0.00424 -0.00061 0.00363 -0.52142 D71 -0.55726 0.00006 0.00355 0.00089 0.00443 -0.55283 D72 1.58787 -0.00002 0.00362 0.00018 0.00379 1.59166 D73 -2.65057 0.00002 0.00469 -0.00013 0.00455 -2.64602 D74 0.50208 -0.00004 -0.00101 -0.00044 -0.00145 0.50064 D75 -1.64600 -0.00008 -0.00071 -0.00005 -0.00077 -1.64676 D76 2.58092 -0.00007 -0.00192 0.00008 -0.00184 2.57908 D77 2.49030 0.00003 -0.00086 -0.00062 -0.00148 2.48882 D78 0.34222 0.00000 -0.00057 -0.00023 -0.00080 0.34142 D79 -1.71405 0.00001 -0.00177 -0.00010 -0.00187 -1.71592 D80 -1.66800 0.00004 -0.00078 -0.00046 -0.00124 -1.66925 D81 2.46710 0.00000 -0.00048 -0.00008 -0.00057 2.46654 D82 0.41083 0.00001 -0.00169 0.00006 -0.00163 0.40920 D83 -3.13626 -0.00004 0.00076 -0.00191 -0.00114 -3.13740 D84 -0.00639 -0.00000 0.00124 -0.00129 -0.00006 -0.00645 D85 0.00262 -0.00001 0.00015 0.00038 0.00053 0.00315 D86 3.13249 0.00003 0.00062 0.00100 0.00162 3.13411 D87 -0.02251 -0.00001 0.00035 -0.00072 -0.00037 -0.02288 D88 3.13120 -0.00005 -0.00014 -0.00136 -0.00149 3.12971 D89 3.12683 0.00002 0.00029 -0.00015 0.00013 3.12696 D90 -0.00264 -0.00002 -0.00020 -0.00079 -0.00099 -0.00364 Item Value Threshold Converged? Maximum Force 0.000916 0.002500 YES RMS Force 0.000114 0.001667 YES Maximum Displacement 0.049965 0.010000 NO RMS Displacement 0.010722 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609812 0.000000 3 O 1.607594 2.460929 0.000000 4 O 1.624856 2.503114 2.586617 0.000000 5 O 7.080712 5.527893 7.830474 7.583783 0.000000 6 O 5.708192 4.471864 6.842766 6.300908 2.686596 7 O 4.439221 2.890121 5.037182 4.695232 3.270272 8 O 1.474103 2.663122 2.587239 2.599577 7.661489 9 O 5.970911 4.842868 6.982353 5.478657 4.291254 10 O 9.135234 8.130520 9.557819 8.324212 7.406508 11 N 6.492168 5.074790 7.069303 6.321745 3.528266 12 N 7.364425 6.274721 8.039723 6.669390 5.568277 13 C 2.637692 1.443740 3.843950 3.069157 4.636998 14 C 5.830233 4.278368 6.444002 6.006960 2.380089 15 C 3.922274 2.403116 4.818970 4.448947 3.180132 16 C 6.285162 4.778589 7.164059 6.540383 1.428451 17 C 5.162420 3.793083 6.251035 5.511758 2.447045 18 C 6.449463 5.224922 7.226649 5.977769 4.331799 19 C 8.242762 7.125161 8.697538 7.580698 6.221953 20 C 7.378205 5.981015 7.711041 7.200236 4.346473 21 C 8.191585 6.924017 8.483904 7.787820 5.598771 22 H 2.154840 3.302845 3.145787 0.971485 8.319760 23 H 2.168876 2.484473 0.971735 2.824816 7.552892 24 H 7.608909 6.118757 8.476350 8.116482 0.971092 25 H 5.951711 4.629154 6.911919 6.721508 2.321302 26 H 7.592066 6.653330 8.370262 6.722722 6.267843 27 H 2.830050 2.084355 4.227038 3.427243 4.962094 28 H 2.957764 2.082485 4.215147 2.768871 5.030134 29 H 6.411610 4.820357 6.823243 6.750133 2.308122 30 H 4.081023 2.579980 4.778198 4.956386 3.191862 31 H 7.022806 5.590776 7.988728 7.080772 2.085351 32 H 5.194150 4.021136 6.447827 5.264564 3.317507 33 H 7.584201 6.120123 7.774977 7.614473 4.170325 34 H 8.995038 7.741004 9.141857 8.617167 6.351856 6 7 8 9 10 6 O 0.000000 7 O 3.597133 0.000000 8 O 5.853719 5.459268 0.000000 9 O 4.339661 3.003168 6.838553 0.000000 10 O 8.589849 6.048313 10.381141 4.572507 0.000000 11 N 4.819754 2.342777 7.580855 2.305971 4.059360 12 N 6.391145 4.160946 8.484119 2.286884 2.286905 13 C 3.296797 2.404983 3.301286 3.779114 7.650438 14 C 3.634737 1.414004 6.784341 2.780070 5.520131 15 C 2.473870 1.430753 4.614769 3.443652 7.235067 16 C 2.474876 2.398150 6.959470 2.880329 6.402110 17 C 1.412553 2.382240 5.633173 3.037763 7.242302 18 C 5.027884 2.955668 7.487512 1.221857 3.591845 19 C 7.450597 4.884721 9.470874 3.620146 1.218566 20 C 6.041372 3.305215 8.578702 3.549290 3.576349 21 C 7.215265 4.444975 9.455507 4.070606 2.395218 22 H 6.814922 5.560708 2.608348 6.077276 8.991617 23 H 6.891985 4.608057 3.409379 6.655757 8.870361 24 H 2.531205 4.065565 8.045625 4.682759 7.996885 25 H 0.972702 3.651932 6.129014 4.919265 8.910806 26 H 6.790551 4.833997 8.649479 2.476150 2.483278 27 H 3.034232 3.343825 2.965052 4.412417 8.564913 28 H 3.827898 2.594001 3.742828 3.097374 6.937786 29 H 4.156526 2.071472 7.381173 3.828824 5.925850 30 H 2.567278 2.076596 4.641695 4.494390 8.091978 31 H 3.053632 3.201919 7.687333 2.562396 5.992249 32 H 2.017511 2.893033 5.623343 2.494260 6.996602 33 H 6.142988 3.440790 8.773783 4.384515 4.508611 34 H 8.150784 5.304056 10.304433 5.152056 2.701880 11 12 13 14 15 11 N 0.000000 12 N 2.335181 0.000000 13 C 4.418094 5.572742 0.000000 14 C 1.465074 3.684859 3.588026 0.000000 15 C 3.495422 5.161202 1.512124 2.340040 0.000000 16 C 2.548895 4.376039 3.729154 1.544038 2.423396 17 C 3.514475 5.041782 2.544445 2.444683 1.544565 18 C 1.401804 1.379733 4.394596 2.464413 3.845569 19 C 2.843701 1.413685 6.610386 4.304633 6.086348 20 C 1.382772 2.678627 5.559205 2.468053 4.619817 21 C 2.406498 2.387463 6.535376 3.728905 5.772605 22 H 7.140555 7.334903 3.731123 6.840781 5.192691 23 H 6.506986 7.486034 3.881710 5.980881 4.661559 24 H 4.265627 6.109668 5.101794 3.222484 3.746572 25 H 4.967740 6.799517 3.673831 3.630724 2.618443 26 H 3.242011 1.014215 5.888615 4.482898 5.678569 27 H 5.295130 6.410229 1.095897 4.375267 2.138524 28 H 4.143668 4.858985 1.094390 3.663455 2.145697 29 H 2.052894 4.387510 4.344682 1.096089 2.985313 30 H 4.215270 6.105201 2.143574 2.876106 1.101371 31 H 2.613657 3.976617 4.430198 2.202885 3.319360 32 H 3.698917 4.720623 2.613444 3.004868 2.182118 33 H 2.082176 3.760396 5.829010 2.586545 4.737314 34 H 3.387984 3.377451 7.467758 4.592699 6.674103 16 17 18 19 20 16 C 0.000000 17 C 1.549921 0.000000 18 C 3.061550 3.669377 0.000000 19 C 5.227786 6.103896 2.518379 0.000000 20 C 3.689384 4.796112 2.422499 2.430699 0.000000 21 C 4.857476 5.920134 2.848770 1.455904 1.349225 22 H 7.254683 6.127137 6.682245 8.305718 8.066917 23 H 6.879110 6.153116 6.745995 8.024255 7.018512 24 H 1.943573 2.694309 4.883362 6.847084 5.144279 25 H 2.592565 1.926422 5.426973 7.730668 6.056063 26 H 4.993294 5.474502 2.029318 2.072057 3.692724 27 H 4.171812 2.731004 5.199319 7.532800 6.505837 28 H 3.879584 2.840767 3.805610 5.981443 5.319307 29 H 2.147211 3.206651 3.335275 4.717759 2.472356 30 H 2.922899 2.175522 4.794466 6.915513 5.179417 31 H 1.093007 2.209493 2.790267 4.892805 3.751536 32 H 2.174632 1.090276 3.427369 5.944303 5.069780 33 H 3.850010 5.024134 3.363400 3.433493 1.084544 34 H 5.764021 6.888774 3.930219 2.187356 2.125678 21 22 23 24 25 21 C 0.000000 22 H 8.614894 0.000000 23 H 7.744741 3.564617 0.000000 24 H 6.332441 8.784294 8.277776 0.000000 25 H 7.313096 7.303048 6.920696 2.231600 0.000000 26 H 3.307872 7.280889 7.880309 6.718677 7.312338 27 H 7.506711 3.858767 4.490054 5.247946 3.505837 28 H 6.124429 3.393722 4.179670 5.486285 4.365671 29 H 3.821360 7.628666 6.296296 3.262282 3.898842 30 H 6.421108 5.700760 4.664160 3.759984 2.332847 31 H 4.724147 7.739593 7.699388 2.263137 3.359461 32 H 6.024890 5.774573 6.397207 3.435406 2.811671 33 H 2.131888 8.525693 7.054893 5.037169 5.984097 34 H 1.081490 9.464900 8.341474 7.106632 8.173194 26 27 28 29 30 26 H 0.000000 27 H 6.645721 0.000000 28 H 5.041343 1.795377 0.000000 29 H 5.283739 5.118260 4.582072 0.000000 30 H 6.694450 2.515444 3.049456 3.160698 0.000000 31 H 4.493110 4.828680 4.356504 2.857631 3.955291 32 H 4.962593 2.709636 2.530250 3.950339 3.042211 33 H 4.773982 6.765228 5.782053 2.117163 5.074424 34 H 4.220192 8.464751 7.102045 4.486727 7.233500 31 32 33 34 31 H 0.000000 32 H 2.368105 0.000000 33 H 4.111104 5.504966 0.000000 34 H 5.664633 7.060227 2.489430 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.981370 -1.087072 0.087625 2 8 0 -2.669467 -0.268589 0.535386 3 8 0 -4.338824 -1.812091 1.477206 4 8 0 -3.335586 -2.229876 -0.870038 5 8 0 1.399395 3.466881 0.754977 6 8 0 -0.737265 3.510348 -0.873087 7 8 0 0.109991 0.462727 0.839668 8 8 0 -5.111622 -0.363680 -0.522467 9 8 0 1.615170 -0.039016 -1.710177 10 8 0 4.951307 -2.913925 -0.480173 11 7 0 2.391733 0.094176 0.457013 12 7 0 3.285991 -1.452515 -1.046689 13 6 0 -1.915244 0.459376 -0.457387 14 6 0 1.378193 1.087782 0.820230 15 6 0 -0.879274 1.308033 0.244802 16 6 0 1.293004 2.326100 -0.098119 17 6 0 -0.123893 2.246998 -0.721338 18 6 0 2.368837 -0.443193 -0.837501 19 6 0 4.206072 -2.014707 -0.132416 20 6 0 3.243843 -0.412028 1.421236 21 6 0 4.130144 -1.401741 1.185979 22 1 0 -3.960905 -2.452228 -1.579488 23 1 0 -3.543949 -2.118249 1.944870 24 1 0 1.446790 4.244245 0.174909 25 1 0 -0.754096 3.913114 0.012150 26 1 0 3.283816 -1.848407 -1.980444 27 1 0 -2.589070 1.111506 -1.024552 28 1 0 -1.420394 -0.247276 -1.130779 29 1 0 1.651628 1.436245 1.822835 30 1 0 -1.371267 1.905852 1.028111 31 1 0 2.079806 2.331997 -0.856782 32 1 0 -0.063096 1.806170 -1.716665 33 1 0 3.152220 0.056660 2.394978 34 1 0 4.790115 -1.767119 1.960936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3913885 0.1549081 0.1249973 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.0742718965 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73198016 A.U. after 10 cycles Convg = 0.6612D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000833532 RMS 0.000088459 Step number 28 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 5.30D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00078 0.00242 0.00335 0.00357 0.00524 Eigenvalues --- 0.01160 0.01315 0.02063 0.02422 0.02609 Eigenvalues --- 0.02651 0.02664 0.02751 0.02799 0.03130 Eigenvalues --- 0.03231 0.03332 0.03636 0.04275 0.04379 Eigenvalues --- 0.04781 0.05195 0.05290 0.05470 0.05477 Eigenvalues --- 0.05846 0.05934 0.06133 0.06328 0.06679 Eigenvalues --- 0.07414 0.07936 0.08791 0.11556 0.11652 Eigenvalues --- 0.13749 0.14208 0.14304 0.14452 0.15117 Eigenvalues --- 0.15706 0.15914 0.15997 0.16037 0.16314 Eigenvalues --- 0.16904 0.17653 0.18194 0.19212 0.19953 Eigenvalues --- 0.20989 0.21409 0.21850 0.22059 0.22418 Eigenvalues --- 0.22732 0.23284 0.24585 0.24802 0.25163 Eigenvalues --- 0.25794 0.27615 0.28306 0.32544 0.33733 Eigenvalues --- 0.33907 0.34023 0.34237 0.34293 0.34926 Eigenvalues --- 0.36662 0.37640 0.39096 0.41501 0.43993 Eigenvalues --- 0.44730 0.45453 0.48067 0.48459 0.49723 Eigenvalues --- 0.51139 0.51830 0.51973 0.52625 0.57144 Eigenvalues --- 0.59942 0.60796 0.60977 0.65678 0.75848 Eigenvalues --- 0.77138 0.89091 0.93919 0.95905 0.98759 Eigenvalues --- 1.019231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.390 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.35864 0.11029 -0.88211 0.28099 0.05019 DIIS coeff's: -0.00524 0.12403 -0.03680 Cosine: 0.649 > 0.500 Length: 1.341 GDIIS step was calculated using 8 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01122664 RMS(Int)= 0.00006076 Iteration 2 RMS(Cart)= 0.00008773 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04210 -0.00083 -0.00075 -0.00061 -0.00136 3.04074 R2 3.03791 -0.00016 -0.00012 0.00008 -0.00004 3.03787 R3 3.07053 0.00049 0.00007 0.00040 0.00048 3.07101 R4 2.78565 -0.00000 -0.00034 0.00010 -0.00024 2.78541 R5 2.72827 0.00013 0.00029 0.00021 0.00050 2.72878 R6 1.83631 0.00005 -0.00038 0.00023 -0.00015 1.83616 R7 1.83584 0.00009 -0.00019 0.00016 -0.00004 1.83581 R8 2.69938 0.00029 0.00079 -0.00002 0.00076 2.70015 R9 1.83510 -0.00000 0.00004 0.00001 0.00005 1.83515 R10 2.66934 -0.00008 -0.00013 0.00010 -0.00003 2.66930 R11 1.83814 0.00005 -0.00008 0.00020 0.00011 1.83825 R12 2.67208 0.00008 0.00025 -0.00002 0.00024 2.67232 R13 2.70373 -0.00008 0.00001 -0.00016 -0.00016 2.70357 R14 2.30898 -0.00003 0.00007 -0.00004 0.00003 2.30901 R15 2.30276 -0.00002 0.00013 -0.00007 0.00007 2.30282 R16 2.76859 0.00008 0.00072 -0.00021 0.00051 2.76910 R17 2.64903 0.00018 0.00038 0.00019 0.00056 2.64959 R18 2.61306 0.00007 0.00017 -0.00002 0.00014 2.61320 R19 2.60732 -0.00011 -0.00058 -0.00003 -0.00060 2.60671 R20 2.67148 0.00018 -0.00017 0.00039 0.00023 2.67171 R21 1.91659 0.00008 0.00011 0.00008 0.00018 1.91677 R22 2.85750 -0.00001 0.00022 -0.00021 0.00002 2.85752 R23 2.07095 -0.00002 -0.00010 -0.00005 -0.00015 2.07080 R24 2.06810 -0.00000 0.00006 -0.00004 0.00001 2.06811 R25 2.91781 -0.00000 -0.00040 -0.00009 -0.00048 2.91733 R26 2.07131 -0.00003 -0.00016 0.00003 -0.00013 2.07118 R27 2.91881 0.00006 -0.00026 0.00035 0.00008 2.91889 R28 2.08129 0.00000 -0.00015 0.00011 -0.00004 2.08125 R29 2.92893 0.00000 0.00059 -0.00016 0.00044 2.92937 R30 2.06548 -0.00005 -0.00025 -0.00002 -0.00027 2.06521 R31 2.06032 -0.00002 -0.00013 0.00009 -0.00004 2.06028 R32 2.75126 -0.00007 -0.00095 0.00016 -0.00079 2.75047 R33 2.54967 0.00002 0.00006 0.00004 0.00009 2.54976 R34 2.04949 0.00005 -0.00002 0.00009 0.00008 2.04957 R35 2.04372 0.00007 0.00012 0.00007 0.00019 2.04391 A1 1.74171 0.00002 -0.00006 0.00066 0.00060 1.74231 A2 1.76974 -0.00003 -0.00014 -0.00039 -0.00053 1.76921 A3 2.08341 0.00005 0.00017 -0.00006 0.00011 2.08352 A4 1.85525 0.00002 -0.00023 0.00039 0.00016 1.85540 A5 1.99169 -0.00003 0.00009 -0.00032 -0.00023 1.99146 A6 1.98881 -0.00003 0.00010 -0.00015 -0.00005 1.98876 A7 2.08384 0.00008 -0.00029 0.00019 -0.00010 2.08374 A8 1.95650 0.00001 -0.00075 0.00043 -0.00032 1.95618 A9 1.91300 -0.00006 -0.00018 -0.00060 -0.00078 1.91222 A10 1.86104 0.00007 0.00011 -0.00056 -0.00045 1.86060 A11 1.85467 -0.00004 0.00002 0.00051 0.00053 1.85520 A12 1.93184 -0.00001 0.00057 0.00008 0.00059 1.93243 A13 2.06874 0.00001 0.00086 -0.00040 0.00052 2.06927 A14 2.09637 -0.00000 -0.00055 0.00002 -0.00047 2.09590 A15 2.11026 -0.00001 -0.00034 0.00010 -0.00020 2.11006 A16 2.24656 0.00003 0.00036 -0.00008 0.00028 2.24684 A17 2.00833 0.00002 0.00010 0.00024 0.00032 2.00866 A18 2.02817 -0.00004 -0.00039 -0.00013 -0.00054 2.02763 A19 1.89819 0.00001 -0.00007 0.00004 -0.00003 1.89815 A20 1.91210 -0.00002 -0.00037 -0.00024 -0.00060 1.91149 A21 1.91108 -0.00001 0.00017 -0.00013 0.00004 1.91112 A22 1.90456 -0.00000 0.00023 -0.00001 0.00022 1.90479 A23 1.91595 0.00002 -0.00022 0.00029 0.00008 1.91602 A24 1.92177 0.00001 0.00025 0.00004 0.00029 1.92206 A25 1.90084 0.00001 -0.00028 0.00005 -0.00022 1.90062 A26 1.88937 -0.00000 0.00028 -0.00013 0.00013 1.88950 A27 1.93018 -0.00002 0.00013 -0.00024 -0.00010 1.93008 A28 2.02042 -0.00000 0.00057 -0.00010 0.00048 2.02090 A29 1.84398 0.00001 -0.00033 0.00014 -0.00019 1.84379 A30 1.87847 0.00000 -0.00038 0.00026 -0.00012 1.87835 A31 1.91261 0.00001 0.00041 -0.00005 0.00037 1.91298 A32 1.85572 0.00002 0.00097 -0.00006 0.00088 1.85660 A33 1.91119 -0.00001 -0.00086 0.00057 -0.00029 1.91090 A34 1.96684 -0.00005 -0.00069 -0.00016 -0.00084 1.96601 A35 1.90589 0.00003 0.00022 -0.00023 -0.00002 1.90587 A36 1.91066 -0.00000 -0.00005 -0.00003 -0.00009 1.91058 A37 1.85581 0.00009 0.00071 -0.00031 0.00040 1.85621 A38 1.92728 -0.00010 -0.00116 -0.00017 -0.00132 1.92596 A39 1.93543 0.00001 0.00029 -0.00027 0.00002 1.93545 A40 1.82210 0.00000 0.00018 0.00016 0.00033 1.82243 A41 1.95783 -0.00001 0.00006 0.00035 0.00042 1.95825 A42 1.95978 0.00002 -0.00008 0.00023 0.00016 1.95993 A43 1.98072 0.00007 -0.00051 0.00052 0.00001 1.98073 A44 1.97633 -0.00005 0.00006 -0.00067 -0.00060 1.97574 A45 1.86268 -0.00001 -0.00046 0.00032 -0.00014 1.86254 A46 1.79938 -0.00002 0.00026 -0.00026 -0.00003 1.79934 A47 1.93105 -0.00001 0.00062 -0.00007 0.00055 1.93160 A48 1.91425 0.00002 0.00010 0.00014 0.00024 1.91449 A49 2.14459 -0.00003 -0.00007 -0.00009 -0.00016 2.14443 A50 2.14566 0.00006 0.00022 0.00011 0.00033 2.14599 A51 1.99279 -0.00003 -0.00013 -0.00003 -0.00017 1.99262 A52 2.10241 -0.00005 -0.00035 -0.00009 -0.00044 2.10197 A53 2.21556 0.00005 0.00034 0.00010 0.00044 2.21599 A54 1.96522 -0.00000 -0.00000 -0.00001 0.00000 1.96522 A55 2.15526 -0.00000 0.00011 -0.00006 0.00004 2.15530 A56 1.99963 -0.00003 -0.00034 0.00003 -0.00030 1.99933 A57 2.12827 0.00003 0.00023 0.00002 0.00026 2.12853 A58 2.09554 0.00002 0.00004 0.00002 0.00006 2.09560 A59 2.06555 0.00001 0.00053 -0.00002 0.00051 2.06606 A60 2.12204 -0.00003 -0.00056 0.00001 -0.00055 2.12149 D1 3.04390 0.00005 0.00556 0.00280 0.00835 3.05225 D2 1.14176 0.00003 0.00586 0.00231 0.00816 1.14992 D3 -1.05844 0.00006 0.00573 0.00288 0.00860 -1.04984 D4 -0.68982 -0.00004 -0.00160 -0.00207 -0.00367 -0.69349 D5 1.14340 -0.00006 -0.00183 -0.00215 -0.00399 1.13941 D6 -2.93264 -0.00011 -0.00182 -0.00227 -0.00409 -2.93672 D7 -2.57217 -0.00016 -0.00560 -0.00511 -0.01071 -2.58288 D8 1.89815 -0.00018 -0.00542 -0.00579 -0.01122 1.88693 D9 -0.31074 -0.00013 -0.00543 -0.00557 -0.01100 -0.32174 D10 2.98590 0.00001 0.00636 0.00231 0.00867 2.99457 D11 0.90555 0.00002 0.00634 0.00243 0.00877 0.91432 D12 -1.20370 0.00003 0.00615 0.00261 0.00876 -1.19494 D13 3.03320 0.00002 0.00381 0.00171 0.00552 3.03872 D14 -1.28332 0.00002 0.00385 0.00165 0.00550 -1.27782 D15 0.90046 -0.00003 0.00311 0.00163 0.00475 0.90521 D16 1.05060 -0.00003 -0.00039 -0.00185 -0.00226 1.04834 D17 -0.99306 -0.00002 -0.00041 -0.00140 -0.00180 -0.99486 D18 -3.10096 -0.00001 -0.00027 -0.00139 -0.00165 -3.10261 D19 -2.41491 -0.00001 0.00391 0.00041 0.00433 -2.41058 D20 -0.20467 -0.00001 0.00462 0.00023 0.00486 -0.19980 D21 1.84926 -0.00002 0.00440 0.00034 0.00474 1.85400 D22 2.56263 -0.00003 -0.00508 -0.00013 -0.00522 2.55741 D23 0.43221 0.00001 -0.00506 0.00012 -0.00495 0.42726 D24 -1.63042 0.00000 -0.00509 -0.00010 -0.00519 -1.63561 D25 1.16748 0.00001 0.00264 -0.00076 0.00187 1.16935 D26 -0.96538 0.00001 0.00209 -0.00056 0.00153 -0.96385 D27 -3.04189 0.00000 0.00247 -0.00093 0.00154 -3.04035 D28 -1.84131 0.00007 0.00160 0.00150 0.00310 -1.83822 D29 2.30900 0.00007 0.00105 0.00170 0.00276 2.31176 D30 0.23250 0.00006 0.00144 0.00133 0.00277 0.23526 D31 0.11177 0.00004 -0.00031 0.00187 0.00154 0.11331 D32 -3.04753 0.00003 0.00098 0.00073 0.00168 -3.04585 D33 3.11947 -0.00002 0.00070 -0.00042 0.00028 3.11975 D34 -0.03983 -0.00003 0.00199 -0.00156 0.00042 -0.03941 D35 3.04867 -0.00004 -0.00017 -0.00098 -0.00117 3.04750 D36 -0.10062 -0.00004 -0.00000 -0.00151 -0.00154 -0.10216 D37 0.04308 0.00001 -0.00135 0.00138 0.00003 0.04311 D38 -3.10621 0.00002 -0.00119 0.00084 -0.00034 -3.10655 D39 -3.13713 -0.00000 -0.00102 -0.00050 -0.00153 -3.13866 D40 0.02218 0.00001 -0.00230 0.00064 -0.00166 0.02052 D41 -0.01324 0.00005 0.00251 0.00123 0.00374 -0.00951 D42 -3.13712 0.00005 0.00123 0.00237 0.00360 -3.13351 D43 3.13652 -0.00002 0.00032 0.00119 0.00152 3.13803 D44 -0.00412 0.00003 0.00168 0.00049 0.00218 -0.00194 D45 0.01280 -0.00006 -0.00325 -0.00056 -0.00381 0.00899 D46 -3.12784 -0.00002 -0.00189 -0.00125 -0.00315 -3.13098 D47 1.19142 0.00003 -0.00365 0.00467 0.00103 1.19245 D48 -3.02925 0.00003 -0.00260 0.00447 0.00186 -3.02739 D49 -0.90195 0.00001 -0.00298 0.00415 0.00117 -0.90078 D50 -3.00670 0.00001 -0.00400 0.00441 0.00041 -3.00629 D51 -0.94419 0.00001 -0.00295 0.00420 0.00124 -0.94295 D52 1.18311 -0.00001 -0.00333 0.00388 0.00055 1.18366 D53 -0.89913 0.00002 -0.00369 0.00464 0.00096 -0.89817 D54 1.16338 0.00003 -0.00263 0.00443 0.00179 1.16517 D55 -2.99251 0.00001 -0.00302 0.00412 0.00110 -2.99141 D56 1.93372 -0.00008 -0.00306 -0.00079 -0.00385 1.92988 D57 -0.10459 -0.00000 -0.00215 -0.00054 -0.00268 -0.10727 D58 -2.23099 -0.00002 -0.00221 -0.00112 -0.00332 -2.23431 D59 -2.21051 -0.00007 -0.00281 -0.00089 -0.00370 -2.21421 D60 2.03436 0.00001 -0.00190 -0.00064 -0.00253 2.03183 D61 -0.09204 -0.00000 -0.00196 -0.00122 -0.00317 -0.09521 D62 -0.15304 -0.00005 -0.00315 -0.00058 -0.00373 -0.15678 D63 -2.19135 0.00002 -0.00224 -0.00033 -0.00257 -2.19392 D64 1.96543 0.00001 -0.00230 -0.00091 -0.00320 1.96222 D65 -2.61581 0.00002 0.00350 0.00033 0.00384 -2.61197 D66 -0.47132 -0.00001 0.00347 -0.00038 0.00310 -0.46823 D67 1.57418 -0.00000 0.00400 -0.00039 0.00362 1.57780 D68 1.57177 0.00003 0.00277 0.00052 0.00329 1.57506 D69 -2.56693 -0.00001 0.00274 -0.00019 0.00255 -2.56438 D70 -0.52142 0.00000 0.00327 -0.00020 0.00307 -0.51836 D71 -0.55283 0.00002 0.00300 0.00095 0.00394 -0.54888 D72 1.59166 -0.00001 0.00297 0.00024 0.00320 1.59486 D73 -2.64602 0.00000 0.00350 0.00023 0.00372 -2.64230 D74 0.50064 -0.00002 -0.00165 0.00097 -0.00068 0.49996 D75 -1.64676 -0.00007 -0.00123 0.00088 -0.00035 -1.64711 D76 2.57908 -0.00005 -0.00212 0.00104 -0.00108 2.57801 D77 2.48882 0.00004 -0.00125 0.00062 -0.00064 2.48818 D78 0.34142 -0.00000 -0.00083 0.00053 -0.00030 0.34111 D79 -1.71592 0.00001 -0.00172 0.00068 -0.00103 -1.71696 D80 -1.66925 0.00004 -0.00110 0.00128 0.00018 -1.66907 D81 2.46654 -0.00001 -0.00068 0.00119 0.00051 2.46705 D82 0.40920 0.00000 -0.00157 0.00135 -0.00022 0.40898 D83 -3.13740 0.00000 0.00074 -0.00152 -0.00078 -3.13818 D84 -0.00645 0.00003 0.00193 -0.00095 0.00098 -0.00547 D85 0.00315 -0.00005 -0.00073 -0.00077 -0.00149 0.00166 D86 3.13411 -0.00002 0.00047 -0.00020 0.00027 3.13438 D87 -0.02288 0.00003 0.00067 -0.00010 0.00056 -0.02231 D88 3.12971 0.00000 -0.00057 -0.00070 -0.00126 3.12844 D89 3.12696 0.00002 0.00049 0.00047 0.00096 3.12792 D90 -0.00364 -0.00000 -0.00074 -0.00012 -0.00087 -0.00451 Item Value Threshold Converged? Maximum Force 0.000834 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.070839 0.010000 NO RMS Displacement 0.011226 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609091 0.000000 3 O 1.607574 2.460983 0.000000 4 O 1.625108 2.502209 2.586955 0.000000 5 O 7.081414 5.528144 7.830433 7.579813 0.000000 6 O 5.711699 4.472001 6.841293 6.310023 2.684366 7 O 4.436967 2.891182 5.039326 4.684830 3.268858 8 O 1.473975 2.662464 2.586923 2.599645 7.666587 9 O 5.960666 4.840503 6.983262 5.464514 4.291818 10 O 9.115334 8.123633 9.554312 8.286263 7.410692 11 N 6.483563 5.073094 7.070513 6.300206 3.530731 12 N 7.347027 6.268469 8.036878 6.638813 5.571500 13 C 2.637207 1.444006 3.844596 3.072915 4.636334 14 C 5.827643 4.279485 6.446705 5.994505 2.380552 15 C 3.922378 2.403309 4.818923 4.447464 3.179772 16 C 6.283722 4.778866 7.164916 6.534955 1.428856 17 C 5.162023 3.792805 6.250597 5.513381 2.446444 18 C 6.437115 5.221402 7.226506 5.955269 4.334133 19 C 8.225205 7.119214 8.694949 7.545816 6.225982 20 C 7.367858 5.978395 7.711272 7.172436 4.350436 21 C 8.176929 6.919296 8.482169 7.753884 5.603447 22 H 2.154514 3.304131 3.140880 0.971466 8.322777 23 H 2.168583 2.485937 0.971653 2.823067 7.552334 24 H 7.606322 6.115268 8.472169 8.112479 0.971120 25 H 5.955590 4.628629 6.909074 6.728204 2.320163 26 H 7.575415 6.648538 8.369387 6.695306 6.270370 27 H 2.832646 2.084094 4.226250 3.440425 4.961754 28 H 2.953411 2.082749 4.217280 2.768906 5.028786 29 H 6.412891 4.824311 6.828605 6.738588 2.308771 30 H 4.083346 2.579564 4.776153 4.956175 3.193198 31 H 7.019991 5.590912 7.990005 7.074917 2.085606 32 H 5.191733 4.020654 6.447900 5.267701 3.317049 33 H 7.577093 6.119101 7.776504 7.588965 4.173827 34 H 8.980568 7.736516 9.140337 8.581498 6.356409 6 7 8 9 10 6 O 0.000000 7 O 3.596725 0.000000 8 O 5.858854 5.458353 0.000000 9 O 4.338265 3.006643 6.819182 0.000000 10 O 8.589284 6.047788 10.354111 4.572281 0.000000 11 N 4.819266 2.342917 7.570770 2.306148 4.059336 12 N 6.390381 4.161121 8.459171 2.286819 2.286759 13 C 3.297899 2.405238 3.297049 3.774030 7.641803 14 C 3.634410 1.414130 6.783179 2.781064 5.520315 15 C 2.473905 1.430668 4.616293 3.442421 7.232049 16 C 2.474576 2.398148 6.958547 2.880099 6.403239 17 C 1.412535 2.382994 5.631610 3.036357 7.241218 18 C 5.027131 2.957374 7.468929 1.221874 3.591556 19 C 7.450219 4.884156 9.447832 3.620272 1.218601 20 C 6.041396 3.303660 8.568812 3.549446 3.576274 21 C 7.215316 4.443406 9.439362 4.070692 2.395125 22 H 6.833819 5.553710 2.609340 6.063157 8.946594 23 H 6.890935 4.611775 3.409188 6.664226 8.874899 24 H 2.524255 4.062926 8.046211 4.682938 8.003712 25 H 0.972762 3.650149 6.138481 4.918570 8.911294 26 H 6.789849 4.836098 8.622067 2.476497 2.482496 27 H 3.035796 3.343994 2.962900 4.405202 8.555230 28 H 3.830315 2.594041 3.730144 3.090870 6.925592 29 H 4.157024 2.071460 7.387170 3.829376 5.925714 30 H 2.566152 2.076299 4.650281 4.494016 8.091348 31 H 3.053263 3.203139 7.682339 2.563079 5.995031 32 H 2.017375 2.895932 5.614565 2.492986 6.995475 33 H 6.143010 3.438432 8.770133 4.384594 4.508717 34 H 8.150786 5.302019 10.289643 5.152251 2.702437 11 12 13 14 15 11 N 0.000000 12 N 2.335036 0.000000 13 C 4.413910 5.564484 0.000000 14 C 1.465343 3.685111 3.587136 0.000000 15 C 3.494339 5.158220 1.512134 2.340551 0.000000 16 C 2.549285 4.376976 3.728157 1.543784 2.423584 17 C 3.513988 5.040569 2.543783 2.444984 1.544610 18 C 1.402101 1.379414 4.388517 2.465282 3.843803 19 C 2.843682 1.413808 6.602568 4.304802 6.083662 20 C 1.382845 2.678359 5.554433 2.468018 4.618452 21 C 2.406632 2.387218 6.528788 3.728998 5.770448 22 H 7.119622 7.300492 3.739437 6.831700 5.196954 23 H 6.512296 7.491164 3.885195 5.985263 4.662367 24 H 4.269112 6.114612 5.097681 3.222876 3.743038 25 H 4.968047 6.799614 3.674527 3.630682 2.617925 26 H 3.242161 1.014313 5.881542 4.483720 5.676627 27 H 5.290714 6.400842 1.095820 4.374439 2.138639 28 H 4.136635 4.847560 1.094398 3.660695 2.145766 29 H 2.052932 4.387392 4.346273 1.096020 2.987775 30 H 4.216800 6.104184 2.143548 2.878874 1.101349 31 H 2.614694 3.979470 4.428825 2.202849 3.319625 32 H 3.698709 4.719539 2.612189 3.005840 2.182541 33 H 2.082074 3.760153 5.825778 2.586004 4.736559 34 H 3.387991 3.377536 7.461455 4.592467 6.671991 16 17 18 19 20 16 C 0.000000 17 C 1.550155 0.000000 18 C 3.062185 3.668434 0.000000 19 C 5.228959 6.103067 2.518370 0.000000 20 C 3.690430 4.795955 2.422681 2.430416 0.000000 21 C 4.858899 5.919773 2.848839 1.455487 1.349273 22 H 7.254883 6.135713 6.658744 8.265902 8.038359 23 H 6.881656 6.154763 6.752681 8.028740 7.021929 24 H 1.943641 2.690564 4.886462 6.853533 5.150238 25 H 2.593306 1.926811 5.427042 7.731243 6.057011 26 H 4.993992 5.473536 2.029312 2.071911 3.692588 27 H 4.170701 2.729746 5.192121 7.524255 6.501303 28 H 3.877770 2.840861 3.796788 5.970087 5.311059 29 H 2.146848 3.207831 3.335756 4.717540 2.472240 30 H 2.924709 2.175480 4.794563 6.915273 5.181204 31 H 1.092865 2.209705 2.792204 4.895611 3.753302 32 H 2.175002 1.090255 3.426575 5.943565 5.069738 33 H 3.850589 5.024128 3.363550 3.433302 1.084584 34 H 5.765206 6.888400 3.930394 2.187385 2.125485 21 22 23 24 25 21 C 0.000000 22 H 8.577758 0.000000 23 H 7.747653 3.557675 0.000000 24 H 6.339726 8.788148 8.273815 0.000000 25 H 7.314168 7.319723 6.916469 2.225909 0.000000 26 H 3.307496 7.248186 7.888867 6.722451 7.312462 27 H 7.500106 3.879284 4.491649 5.243390 3.507728 28 H 6.114071 3.396141 4.187163 5.482570 4.367173 29 H 3.821289 7.620722 6.301197 3.263248 3.899907 30 H 6.421974 5.707293 4.660264 3.757063 2.331398 31 H 4.726802 7.738674 7.703839 2.264657 3.360241 32 H 6.024564 5.783740 6.401710 3.432083 2.811890 33 H 2.132114 8.500405 7.057446 5.042669 5.985008 34 H 1.081593 9.425294 8.343833 7.114182 8.174201 26 27 28 29 30 26 H 0.000000 27 H 6.636702 0.000000 28 H 5.031654 1.795503 0.000000 29 H 5.283997 5.120388 4.580987 0.000000 30 H 6.693963 2.515784 3.049418 3.166573 0.000000 31 H 4.495202 4.826574 4.354513 2.856348 3.956772 32 H 4.961697 2.706122 2.530773 3.951636 3.041831 33 H 4.773895 6.762638 5.775362 2.116623 5.077179 34 H 4.220129 8.458580 7.091896 4.486211 7.234549 31 32 33 34 31 H 0.000000 32 H 2.368630 0.000000 33 H 4.111872 5.505061 0.000000 34 H 5.666899 7.059930 2.489281 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.974235 -1.089616 0.085375 2 8 0 -2.670536 -0.261170 0.536173 3 8 0 -4.346028 -1.796578 1.480463 4 8 0 -3.313351 -2.243393 -0.848973 5 8 0 1.401442 3.471468 0.752479 6 8 0 -0.734090 3.515357 -0.873372 7 8 0 0.109582 0.470125 0.844537 8 8 0 -5.099491 -0.378674 -0.547840 9 8 0 1.611165 -0.037055 -1.710442 10 8 0 4.936697 -2.923863 -0.480431 11 7 0 2.389429 0.094740 0.456411 12 7 0 3.275813 -1.457347 -1.046168 13 6 0 -1.913177 0.463736 -0.456838 14 6 0 1.379413 1.091991 0.820538 15 6 0 -0.878591 1.313782 0.245732 16 6 0 1.294893 2.329071 -0.099112 17 6 0 -0.122632 2.251100 -0.721626 18 6 0 2.363521 -0.443884 -0.837845 19 6 0 4.195081 -2.021770 -0.132261 20 6 0 3.240109 -0.414320 1.420496 21 6 0 4.122098 -1.407996 1.185463 22 1 0 -3.934070 -2.484198 -1.556410 23 1 0 -3.555934 -2.096700 1.959825 24 1 0 1.444062 4.248067 0.170971 25 1 0 -0.751507 3.918146 0.011910 26 1 0 3.274053 -1.852251 -1.980447 27 1 0 -2.585606 1.114460 -1.027118 28 1 0 -1.417012 -0.245039 -1.127035 29 1 0 1.656473 1.441216 1.821807 30 1 0 -1.372147 1.913127 1.026858 31 1 0 2.081305 2.333948 -0.857983 32 1 0 -0.063038 1.810099 -1.716926 33 1 0 3.151167 0.055985 2.393751 34 1 0 4.781671 -1.774373 1.960431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3901010 0.1554501 0.1252199 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.4965678493 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73198929 A.U. after 10 cycles Convg = 0.3574D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000477228 RMS 0.000062771 Step number 29 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 3.78D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00079 0.00227 0.00344 0.00362 0.00475 Eigenvalues --- 0.00971 0.01178 0.02018 0.02437 0.02585 Eigenvalues --- 0.02616 0.02676 0.02727 0.02796 0.03094 Eigenvalues --- 0.03208 0.03311 0.03620 0.04273 0.04371 Eigenvalues --- 0.04831 0.05194 0.05312 0.05465 0.05477 Eigenvalues --- 0.05844 0.05921 0.06127 0.06328 0.06687 Eigenvalues --- 0.07479 0.07936 0.08791 0.11555 0.11680 Eigenvalues --- 0.13783 0.14191 0.14289 0.14409 0.15106 Eigenvalues --- 0.15673 0.15906 0.16002 0.16047 0.16316 Eigenvalues --- 0.16923 0.17508 0.18615 0.19228 0.20171 Eigenvalues --- 0.21063 0.21462 0.21832 0.22130 0.22440 Eigenvalues --- 0.22754 0.23289 0.24581 0.24765 0.25172 Eigenvalues --- 0.25822 0.27714 0.28328 0.32660 0.33722 Eigenvalues --- 0.33911 0.34007 0.34235 0.34298 0.34982 Eigenvalues --- 0.36758 0.37662 0.38915 0.41575 0.43200 Eigenvalues --- 0.44910 0.45495 0.47930 0.48474 0.50873 Eigenvalues --- 0.51329 0.51754 0.52063 0.53228 0.57436 Eigenvalues --- 0.60395 0.60901 0.61121 0.64419 0.76133 Eigenvalues --- 0.77173 0.84146 0.93932 0.96006 0.98623 Eigenvalues --- 1.025081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.159 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.71307 -0.50883 -0.17129 -0.29923 0.50001 DIIS coeff's: -0.19194 -0.01130 -0.01814 -0.06760 0.05525 Cosine: 0.826 > 0.500 Length: 1.329 GDIIS step was calculated using 10 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01086629 RMS(Int)= 0.00004820 Iteration 2 RMS(Cart)= 0.00007226 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04074 -0.00048 -0.00139 -0.00025 -0.00164 3.03910 R2 3.03787 -0.00006 -0.00025 0.00024 -0.00001 3.03787 R3 3.07101 0.00041 0.00027 0.00058 0.00085 3.07186 R4 2.78541 0.00016 -0.00013 0.00014 0.00001 2.78542 R5 2.72878 0.00005 0.00035 0.00018 0.00052 2.72930 R6 1.83616 0.00014 -0.00000 0.00013 0.00012 1.83628 R7 1.83581 0.00013 0.00009 0.00009 0.00017 1.83598 R8 2.70015 0.00004 0.00066 -0.00007 0.00059 2.70074 R9 1.83515 -0.00001 -0.00014 0.00009 -0.00005 1.83510 R10 2.66930 -0.00006 -0.00031 0.00007 -0.00024 2.66906 R11 1.83825 -0.00003 -0.00006 0.00007 0.00002 1.83827 R12 2.67232 0.00001 0.00021 -0.00004 0.00016 2.67248 R13 2.70357 -0.00005 -0.00026 0.00011 -0.00014 2.70343 R14 2.30901 -0.00002 -0.00005 0.00002 -0.00003 2.30898 R15 2.30282 -0.00006 -0.00000 -0.00005 -0.00005 2.30277 R16 2.76910 -0.00007 0.00035 -0.00015 0.00019 2.76929 R17 2.64959 -0.00001 0.00048 -0.00009 0.00039 2.64997 R18 2.61320 0.00000 0.00026 -0.00021 0.00005 2.61325 R19 2.60671 0.00004 -0.00030 -0.00004 -0.00034 2.60638 R20 2.67171 0.00018 0.00026 0.00025 0.00052 2.67223 R21 1.91677 0.00000 0.00024 -0.00013 0.00011 1.91689 R22 2.85752 0.00001 -0.00012 0.00016 0.00005 2.85757 R23 2.07080 0.00001 -0.00019 0.00011 -0.00009 2.07071 R24 2.06811 -0.00001 0.00006 -0.00010 -0.00004 2.06807 R25 2.91733 -0.00002 -0.00030 0.00006 -0.00025 2.91708 R26 2.07118 -0.00000 -0.00009 0.00001 -0.00008 2.07109 R27 2.91889 0.00008 0.00003 0.00032 0.00036 2.91925 R28 2.08125 0.00000 -0.00005 -0.00001 -0.00006 2.08118 R29 2.92937 0.00000 0.00024 -0.00011 0.00013 2.92950 R30 2.06521 0.00004 -0.00024 0.00017 -0.00007 2.06514 R31 2.06028 -0.00002 0.00001 -0.00006 -0.00005 2.06023 R32 2.75047 0.00014 -0.00040 0.00018 -0.00022 2.75025 R33 2.54976 0.00001 -0.00002 0.00008 0.00006 2.54982 R34 2.04957 0.00002 0.00015 -0.00006 0.00009 2.04966 R35 2.04391 0.00000 0.00026 -0.00014 0.00012 2.04403 A1 1.74231 0.00002 0.00054 0.00024 0.00078 1.74309 A2 1.76921 -0.00004 -0.00046 -0.00038 -0.00084 1.76837 A3 2.08352 0.00004 0.00010 0.00026 0.00037 2.08389 A4 1.85540 0.00002 0.00023 -0.00005 0.00018 1.85558 A5 1.99146 -0.00005 -0.00037 -0.00022 -0.00059 1.99087 A6 1.98876 0.00000 0.00002 0.00013 0.00015 1.98892 A7 2.08374 0.00008 0.00031 -0.00009 0.00022 2.08396 A8 1.95618 0.00008 -0.00004 0.00039 0.00035 1.95653 A9 1.91222 0.00001 -0.00063 0.00018 -0.00045 1.91177 A10 1.86060 0.00002 -0.00045 0.00049 0.00004 1.86064 A11 1.85520 -0.00014 -0.00021 -0.00015 -0.00036 1.85484 A12 1.93243 0.00004 0.00030 0.00031 0.00065 1.93309 A13 2.06927 -0.00013 0.00014 -0.00036 -0.00022 2.06905 A14 2.09590 0.00008 -0.00030 0.00014 -0.00016 2.09574 A15 2.11006 0.00005 -0.00006 -0.00008 -0.00013 2.10992 A16 2.24684 -0.00003 0.00025 -0.00017 0.00008 2.24692 A17 2.00866 0.00002 0.00019 0.00012 0.00031 2.00897 A18 2.02763 0.00001 -0.00039 0.00004 -0.00036 2.02727 A19 1.89815 0.00000 -0.00022 0.00024 0.00002 1.89817 A20 1.91149 -0.00002 -0.00034 -0.00036 -0.00070 1.91079 A21 1.91112 -0.00001 0.00009 -0.00017 -0.00008 1.91104 A22 1.90479 0.00002 0.00003 0.00067 0.00070 1.90549 A23 1.91602 0.00001 0.00014 -0.00024 -0.00011 1.91592 A24 1.92206 -0.00001 0.00030 -0.00013 0.00017 1.92223 A25 1.90062 0.00005 -0.00012 0.00026 0.00014 1.90076 A26 1.88950 -0.00001 -0.00002 -0.00004 -0.00004 1.88945 A27 1.93008 -0.00001 0.00010 -0.00019 -0.00008 1.93000 A28 2.02090 -0.00008 0.00011 -0.00012 -0.00002 2.02088 A29 1.84379 0.00002 -0.00010 -0.00002 -0.00012 1.84367 A30 1.87835 0.00003 0.00004 0.00009 0.00013 1.87847 A31 1.91298 -0.00000 0.00024 0.00010 0.00032 1.91330 A32 1.85660 -0.00003 0.00054 -0.00015 0.00041 1.85702 A33 1.91090 0.00002 -0.00007 -0.00009 -0.00017 1.91073 A34 1.96601 0.00002 -0.00067 0.00024 -0.00044 1.96557 A35 1.90587 -0.00000 0.00029 -0.00036 -0.00007 1.90580 A36 1.91058 -0.00000 -0.00032 0.00027 -0.00005 1.91052 A37 1.85621 -0.00003 0.00065 -0.00012 0.00054 1.85674 A38 1.92596 0.00004 -0.00143 0.00048 -0.00095 1.92501 A39 1.93545 -0.00001 0.00013 -0.00027 -0.00013 1.93532 A40 1.82243 0.00001 0.00026 0.00007 0.00033 1.82276 A41 1.95825 -0.00001 0.00020 -0.00008 0.00011 1.95836 A42 1.95993 0.00001 0.00018 -0.00005 0.00013 1.96006 A43 1.98073 -0.00000 0.00010 -0.00014 -0.00005 1.98068 A44 1.97574 0.00003 -0.00041 0.00024 -0.00018 1.97556 A45 1.86254 -0.00002 0.00034 -0.00027 0.00007 1.86261 A46 1.79934 -0.00000 -0.00013 0.00024 0.00014 1.79948 A47 1.93160 -0.00000 0.00024 -0.00021 0.00003 1.93163 A48 1.91449 -0.00001 -0.00017 0.00016 -0.00001 1.91448 A49 2.14443 -0.00005 -0.00019 -0.00010 -0.00029 2.14414 A50 2.14599 0.00004 0.00045 -0.00011 0.00034 2.14633 A51 1.99262 0.00001 -0.00024 0.00020 -0.00004 1.99258 A52 2.10197 0.00002 -0.00029 0.00006 -0.00023 2.10174 A53 2.21599 0.00001 0.00032 -0.00001 0.00031 2.21630 A54 1.96522 -0.00003 -0.00002 -0.00006 -0.00008 1.96514 A55 2.15530 0.00001 0.00000 0.00007 0.00007 2.15537 A56 1.99933 0.00001 -0.00030 0.00019 -0.00011 1.99922 A57 2.12853 -0.00002 0.00029 -0.00026 0.00003 2.12856 A58 2.09560 -0.00000 0.00006 -0.00002 0.00004 2.09564 A59 2.06606 -0.00002 0.00038 -0.00024 0.00014 2.06620 A60 2.12149 0.00003 -0.00043 0.00025 -0.00017 2.12131 D1 3.05225 0.00001 0.00692 0.00104 0.00796 3.06021 D2 1.14992 -0.00000 0.00664 0.00113 0.00777 1.15770 D3 -1.04984 -0.00000 0.00694 0.00110 0.00804 -1.04180 D4 -0.69349 -0.00005 -0.00385 -0.00201 -0.00586 -0.69935 D5 1.13941 -0.00008 -0.00410 -0.00235 -0.00645 1.13296 D6 -2.93672 -0.00009 -0.00415 -0.00237 -0.00652 -2.94325 D7 -2.58288 -0.00012 -0.00931 -0.00441 -0.01371 -2.59659 D8 1.88693 -0.00014 -0.00979 -0.00451 -0.01430 1.87263 D9 -0.32174 -0.00010 -0.00950 -0.00427 -0.01378 -0.33552 D10 2.99457 0.00000 0.00731 0.00155 0.00886 3.00344 D11 0.91432 -0.00002 0.00761 0.00080 0.00842 0.92274 D12 -1.19494 0.00001 0.00740 0.00130 0.00870 -1.18624 D13 3.03872 -0.00004 -0.00614 -0.00030 -0.00644 3.03228 D14 -1.27782 -0.00003 -0.00618 -0.00006 -0.00623 -1.28405 D15 0.90521 0.00000 -0.00688 0.00004 -0.00685 0.89837 D16 1.04834 -0.00003 0.00196 0.00080 0.00276 1.05110 D17 -0.99486 -0.00005 0.00234 0.00042 0.00275 -0.99212 D18 -3.10261 -0.00004 0.00257 0.00026 0.00282 -3.09979 D19 -2.41058 0.00007 0.00265 0.00043 0.00308 -2.40750 D20 -0.19980 -0.00000 0.00269 0.00043 0.00311 -0.19669 D21 1.85400 0.00002 0.00278 0.00041 0.00319 1.85719 D22 2.55741 0.00000 -0.00311 -0.00056 -0.00366 2.55375 D23 0.42726 -0.00001 -0.00276 -0.00082 -0.00357 0.42369 D24 -1.63561 0.00001 -0.00265 -0.00100 -0.00365 -1.63927 D25 1.16935 -0.00003 0.00143 -0.00097 0.00046 1.16982 D26 -0.96385 -0.00000 0.00147 -0.00104 0.00043 -0.96342 D27 -3.04035 -0.00001 0.00144 -0.00106 0.00037 -3.03998 D28 -1.83822 0.00002 0.00317 0.00148 0.00465 -1.83356 D29 2.31176 0.00005 0.00321 0.00141 0.00462 2.31639 D30 0.23526 0.00005 0.00318 0.00138 0.00456 0.23983 D31 0.11331 0.00001 0.00091 0.00154 0.00246 0.11577 D32 -3.04585 0.00002 0.00165 0.00115 0.00280 -3.04305 D33 3.11975 -0.00004 -0.00086 -0.00091 -0.00177 3.11798 D34 -0.03941 -0.00003 -0.00012 -0.00131 -0.00142 -0.04083 D35 3.04750 -0.00005 -0.00138 -0.00145 -0.00282 3.04468 D36 -0.10216 -0.00004 -0.00153 -0.00160 -0.00312 -0.10527 D37 0.04311 0.00002 0.00040 0.00108 0.00148 0.04458 D38 -3.10655 0.00003 0.00025 0.00093 0.00118 -3.10537 D39 -3.13866 0.00002 -0.00037 0.00018 -0.00019 -3.13885 D40 0.02052 0.00001 -0.00110 0.00058 -0.00053 0.01999 D41 -0.00951 0.00002 0.00384 -0.00005 0.00380 -0.00571 D42 -3.13351 0.00001 0.00310 0.00035 0.00346 -3.13005 D43 3.13803 -0.00001 0.00132 0.00009 0.00140 3.13943 D44 -0.00194 0.00002 0.00183 0.00041 0.00224 0.00030 D45 0.00899 -0.00001 -0.00293 0.00031 -0.00262 0.00637 D46 -3.13098 0.00002 -0.00242 0.00063 -0.00178 -3.13276 D47 1.19245 0.00002 -0.00030 -0.00112 -0.00143 1.19102 D48 -3.02739 -0.00000 0.00011 -0.00109 -0.00097 -3.02837 D49 -0.90078 0.00000 -0.00054 -0.00085 -0.00138 -0.90216 D50 -3.00629 0.00001 -0.00083 -0.00102 -0.00186 -3.00815 D51 -0.94295 -0.00001 -0.00042 -0.00099 -0.00140 -0.94436 D52 1.18366 -0.00000 -0.00107 -0.00075 -0.00181 1.18184 D53 -0.89817 0.00002 -0.00036 -0.00092 -0.00128 -0.89945 D54 1.16517 -0.00000 0.00005 -0.00088 -0.00082 1.16434 D55 -2.99141 0.00001 -0.00060 -0.00064 -0.00123 -2.99264 D56 1.92988 0.00003 -0.00267 0.00056 -0.00210 1.92778 D57 -0.10727 -0.00000 -0.00145 0.00004 -0.00141 -0.10868 D58 -2.23431 -0.00001 -0.00194 0.00011 -0.00184 -2.23615 D59 -2.21421 0.00004 -0.00277 0.00079 -0.00197 -2.21618 D60 2.03183 -0.00000 -0.00155 0.00027 -0.00128 2.03055 D61 -0.09521 -0.00001 -0.00204 0.00034 -0.00171 -0.09692 D62 -0.15678 0.00003 -0.00280 0.00075 -0.00205 -0.15883 D63 -2.19392 -0.00000 -0.00159 0.00023 -0.00136 -2.19528 D64 1.96222 -0.00001 -0.00208 0.00030 -0.00178 1.96044 D65 -2.61197 -0.00002 0.00230 0.00044 0.00273 -2.60924 D66 -0.46823 0.00001 0.00176 0.00082 0.00258 -0.46565 D67 1.57780 0.00000 0.00162 0.00103 0.00265 1.58045 D68 1.57506 -0.00001 0.00205 0.00027 0.00232 1.57738 D69 -2.56438 0.00002 0.00151 0.00065 0.00216 -2.56222 D70 -0.51836 0.00001 0.00137 0.00087 0.00224 -0.51612 D71 -0.54888 -0.00002 0.00235 0.00038 0.00274 -0.54614 D72 1.59486 0.00001 0.00182 0.00076 0.00258 1.59744 D73 -2.64230 0.00000 0.00167 0.00098 0.00266 -2.63964 D74 0.49996 0.00002 -0.00068 -0.00045 -0.00113 0.49883 D75 -1.64711 0.00001 -0.00049 -0.00057 -0.00106 -1.64817 D76 2.57801 0.00001 -0.00063 -0.00053 -0.00116 2.57684 D77 2.48818 0.00001 -0.00043 -0.00034 -0.00077 2.48742 D78 0.34111 -0.00001 -0.00023 -0.00046 -0.00069 0.34042 D79 -1.71696 -0.00000 -0.00038 -0.00042 -0.00080 -1.71775 D80 -1.66907 0.00001 0.00008 -0.00043 -0.00035 -1.66942 D81 2.46705 -0.00001 0.00027 -0.00055 -0.00027 2.46677 D82 0.40898 -0.00000 0.00013 -0.00051 -0.00038 0.40860 D83 -3.13818 0.00000 -0.00083 -0.00037 -0.00120 -3.13938 D84 -0.00547 -0.00000 0.00051 -0.00066 -0.00014 -0.00561 D85 0.00166 -0.00003 -0.00139 -0.00071 -0.00211 -0.00044 D86 3.13438 -0.00003 -0.00005 -0.00101 -0.00105 3.13333 D87 -0.02231 0.00001 0.00043 0.00002 0.00046 -0.02186 D88 3.12844 0.00002 -0.00097 0.00033 -0.00063 3.12781 D89 3.12792 0.00000 0.00060 0.00018 0.00078 3.12870 D90 -0.00451 0.00001 -0.00080 0.00049 -0.00031 -0.00482 Item Value Threshold Converged? Maximum Force 0.000477 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.070410 0.010000 NO RMS Displacement 0.010870 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608221 0.000000 3 O 1.607570 2.461120 0.000000 4 O 1.625557 2.501022 2.587485 0.000000 5 O 7.083045 5.529360 7.831424 7.575727 0.000000 6 O 5.716635 4.473361 6.842014 6.318228 2.682736 7 O 4.433299 2.890812 5.039308 4.673370 3.268334 8 O 1.473980 2.661992 2.586426 2.600162 7.673616 9 O 5.949551 4.836375 6.981001 5.448992 4.290705 10 O 9.092261 8.113574 9.543596 8.246202 7.414271 11 N 6.474306 5.070448 7.068844 6.278755 3.532171 12 N 7.327770 6.259940 8.028968 6.606800 5.573652 13 C 2.636844 1.444283 3.845372 3.076345 4.636490 14 C 5.823887 4.279351 6.447014 5.981192 2.381165 15 C 3.922496 2.403568 4.818982 4.445489 3.180224 16 C 6.282208 4.778891 7.165101 6.528502 1.429170 17 C 5.162479 3.793086 6.250860 5.514263 2.445947 18 C 6.423657 5.216171 7.222634 5.931892 4.335094 19 C 8.204734 7.110306 8.685802 7.508996 6.229504 20 C 7.354790 5.973144 7.705996 7.143253 4.354374 21 C 8.158664 6.911164 8.473340 7.717774 5.608075 22 H 2.154674 3.306029 3.135061 0.971559 8.327489 23 H 2.168859 2.489000 0.971717 2.820934 7.554207 24 H 7.612523 6.120021 8.476742 8.114172 0.971092 25 H 5.964021 4.632292 6.911971 6.736898 2.316417 26 H 7.556513 6.640994 8.362902 6.665682 6.271651 27 H 2.835283 2.083796 4.225617 3.452978 4.963029 28 H 2.949193 2.082916 4.219329 2.768665 5.027648 29 H 6.412061 4.826305 6.830796 6.725834 2.309791 30 H 4.086385 2.580283 4.775716 4.956273 3.195244 31 H 7.016765 5.590334 7.989861 7.067269 2.085761 32 H 5.189952 4.020152 6.447932 5.269345 3.316473 33 H 7.566904 6.115364 7.772389 7.561972 4.178236 34 H 8.961229 7.727747 9.130104 8.542623 6.361729 6 7 8 9 10 6 O 0.000000 7 O 3.596246 0.000000 8 O 5.867010 5.456746 0.000000 9 O 4.335963 3.008060 6.801625 0.000000 10 O 8.588710 6.046171 10.326084 4.572387 0.000000 11 N 4.818798 2.343184 7.561479 2.306136 4.059398 12 N 6.389278 4.160146 8.434705 2.286853 2.286828 13 C 3.298816 2.405473 3.293617 3.769518 7.633692 14 C 3.634142 1.414215 6.781905 2.780872 5.520284 15 C 2.473917 1.430593 4.618488 3.440401 7.228764 16 C 2.474386 2.398066 6.959083 2.878413 6.404240 17 C 1.412407 2.383458 5.632600 3.034099 7.240099 18 C 5.025935 2.957822 7.451447 1.221858 3.591498 19 C 7.449872 4.882603 9.423915 3.620555 1.218572 20 C 6.041694 3.301663 8.557432 3.549423 3.576310 21 C 7.215597 4.440922 9.421133 4.070789 2.395174 22 H 6.853974 5.547068 2.611660 6.050726 8.901333 23 H 6.893264 4.614466 3.409494 6.668731 8.870601 24 H 2.527548 4.064014 8.058140 4.680467 8.004519 25 H 0.972771 3.648870 6.153843 4.915571 8.909906 26 H 6.788495 4.836506 8.595142 2.476945 2.482200 27 H 3.038331 3.344535 2.961692 4.400948 8.547793 28 H 3.830763 2.594808 3.718328 3.085169 6.915374 29 H 4.157252 2.071441 7.391510 3.828996 5.925955 30 H 2.565392 2.076088 4.659411 4.492569 8.089864 31 H 3.053289 3.203716 7.679100 2.561730 5.997319 32 H 2.017300 2.897697 5.609020 2.490841 6.994072 33 H 6.143756 3.436077 8.764167 4.384528 4.508843 34 H 8.151357 5.298982 10.271343 5.152407 2.702763 11 12 13 14 15 11 N 0.000000 12 N 2.335029 0.000000 13 C 4.411252 5.557074 0.000000 14 C 1.465446 3.684954 3.586676 0.000000 15 C 3.493789 5.155044 1.512159 2.341087 0.000000 16 C 2.549239 4.377297 3.727573 1.543651 2.423918 17 C 3.513655 5.039091 2.543588 2.445247 1.544798 18 C 1.402306 1.379234 4.383472 2.465386 3.841847 19 C 2.843799 1.414081 6.595309 4.304818 6.080772 20 C 1.382870 2.678323 5.550085 2.468018 4.616976 21 C 2.406731 2.387283 6.522344 3.728992 5.767921 22 H 7.100708 7.267032 3.749289 6.823504 5.202396 23 H 6.514684 7.489968 3.890025 5.988074 4.664795 24 H 4.268486 6.114477 5.101167 3.223018 3.746659 25 H 4.966505 6.797681 3.677280 3.629247 2.618813 26 H 3.242359 1.014373 5.874857 4.483888 5.674066 27 H 5.288946 6.394171 1.095774 4.374882 2.139140 28 H 4.132408 4.838078 1.094375 3.659108 2.145694 29 H 2.052897 4.387365 4.347482 1.095975 2.989602 30 H 4.218050 6.102498 2.143495 2.881010 1.101315 31 H 2.614780 3.981053 4.427732 2.202780 3.319882 32 H 3.698531 4.717941 2.611265 3.006482 2.182710 33 H 2.082062 3.760154 5.822755 2.585964 4.735802 34 H 3.388063 3.377755 7.454749 4.592389 6.669336 16 17 18 19 20 16 C 0.000000 17 C 1.550224 0.000000 18 C 3.061866 3.667141 0.000000 19 C 5.230068 6.102237 2.518506 0.000000 20 C 3.691852 4.795990 2.422792 2.430370 0.000000 21 C 4.860652 5.919517 2.848951 1.455369 1.349306 22 H 7.256236 6.145892 6.636895 8.226064 8.009952 23 H 6.884379 6.157982 6.754883 8.025386 7.019700 24 H 1.943926 2.692966 4.885467 6.854446 5.151842 25 H 2.591583 1.926459 5.424984 7.730003 6.056311 26 H 4.993842 5.471994 2.029392 2.071982 3.692632 27 H 4.171381 2.730634 5.187783 7.517885 6.498183 28 H 3.875849 2.840064 3.789980 5.960734 5.304873 29 H 2.146794 3.208631 3.335809 4.717761 2.472587 30 H 2.926366 2.175582 4.793942 6.914231 5.182023 31 H 1.092825 2.209825 2.792528 4.897995 3.755453 32 H 2.175032 1.090228 3.425327 5.942568 5.069708 33 H 3.852241 5.024659 3.363683 3.433298 1.084631 34 H 5.767275 6.888318 3.930568 2.187420 2.125465 21 22 23 24 25 21 C 0.000000 22 H 8.539998 0.000000 23 H 7.742726 3.548940 0.000000 24 H 6.341854 8.800025 8.278957 0.000000 25 H 7.313514 7.340293 6.919283 2.228029 0.000000 26 H 3.307474 7.215945 7.890213 6.721289 7.310380 27 H 7.494881 3.901331 4.494632 5.248823 3.512637 28 H 6.105575 3.400404 4.195254 5.483789 4.368752 29 H 3.821677 7.612913 6.304266 3.263364 3.898990 30 H 6.421681 5.715291 4.660214 3.762929 2.332552 31 H 4.729805 7.738484 7.707204 2.262588 3.358425 32 H 6.024143 5.794333 6.406356 3.433186 2.811612 33 H 2.132202 8.474828 7.054739 5.044955 5.984772 34 H 1.081656 9.383728 8.336738 7.117016 8.173843 26 27 28 29 30 26 H 0.000000 27 H 6.630255 0.000000 28 H 5.023116 1.795553 0.000000 29 H 5.284128 5.122498 4.580685 0.000000 30 H 6.692514 2.515569 3.049362 3.170822 0.000000 31 H 4.495824 4.826735 4.351921 2.855721 3.958160 32 H 4.959963 2.705767 2.529532 3.952474 3.041465 33 H 4.773990 6.760903 5.770587 2.117052 5.078966 34 H 4.220237 8.453146 7.083152 4.486573 7.234251 31 32 33 34 31 H 0.000000 32 H 2.368716 0.000000 33 H 4.113946 5.505495 0.000000 34 H 5.670298 7.059652 2.489242 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.966283 -1.092065 0.083376 2 8 0 -2.670487 -0.254109 0.536273 3 8 0 -4.349045 -1.785253 1.482399 4 8 0 -3.291313 -2.253385 -0.832150 5 8 0 1.405782 3.475744 0.750894 6 8 0 -0.729609 3.522085 -0.872384 7 8 0 0.108848 0.477317 0.847895 8 8 0 -5.088610 -0.393054 -0.568071 9 8 0 1.606765 -0.033183 -1.710242 10 8 0 4.919119 -2.935865 -0.481638 11 7 0 2.387257 0.095512 0.455984 12 7 0 3.264408 -1.461930 -1.046462 13 6 0 -1.912245 0.470758 -0.456497 14 6 0 1.380393 1.095748 0.821066 15 6 0 -0.877955 1.320722 0.246661 16 6 0 1.297501 2.332159 -0.099410 17 6 0 -0.120577 2.256738 -0.721149 18 6 0 2.357768 -0.443638 -0.838199 19 6 0 4.181726 -2.030609 -0.132812 20 6 0 3.234590 -0.418871 1.420227 21 6 0 4.111089 -1.417436 1.185190 22 1 0 -3.909546 -2.513289 -1.535119 23 1 0 -3.562980 -2.082147 1.970446 24 1 0 1.455349 4.251081 0.168301 25 1 0 -0.743272 3.925579 0.012652 26 1 0 3.262470 -1.855368 -1.981424 27 1 0 -2.584858 1.120925 -1.027107 28 1 0 -1.415668 -0.238189 -1.126170 29 1 0 1.660162 1.444946 1.821541 30 1 0 -1.372180 1.921207 1.026439 31 1 0 2.083570 2.335321 -0.858590 32 1 0 -0.062318 1.815711 -1.716487 33 1 0 3.147972 0.051722 2.393605 34 1 0 4.768540 -1.787400 1.960344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3886074 0.1560843 0.1254757 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.9784711273 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73199490 A.U. after 10 cycles Convg = 0.4134D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000205138 RMS 0.000043934 Step number 30 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 4.01D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00075 0.00249 0.00315 0.00364 0.00396 Eigenvalues --- 0.00863 0.01198 0.01948 0.02415 0.02567 Eigenvalues --- 0.02615 0.02678 0.02735 0.02798 0.03050 Eigenvalues --- 0.03238 0.03248 0.03621 0.04288 0.04352 Eigenvalues --- 0.04730 0.05192 0.05287 0.05471 0.05477 Eigenvalues --- 0.05843 0.05911 0.06131 0.06328 0.06696 Eigenvalues --- 0.07481 0.07917 0.08796 0.11566 0.11851 Eigenvalues --- 0.13792 0.14154 0.14279 0.14417 0.15111 Eigenvalues --- 0.15713 0.15945 0.16003 0.16097 0.16389 Eigenvalues --- 0.16944 0.17514 0.18649 0.19321 0.20617 Eigenvalues --- 0.21051 0.21449 0.21836 0.22252 0.22509 Eigenvalues --- 0.22731 0.23277 0.24583 0.24885 0.25172 Eigenvalues --- 0.25966 0.27670 0.28325 0.32892 0.33806 Eigenvalues --- 0.33893 0.33997 0.34239 0.34302 0.35011 Eigenvalues --- 0.36714 0.37797 0.39095 0.41508 0.43664 Eigenvalues --- 0.45059 0.45628 0.47904 0.48476 0.51073 Eigenvalues --- 0.51293 0.51746 0.52130 0.53710 0.57552 Eigenvalues --- 0.60358 0.60897 0.62156 0.64598 0.75679 Eigenvalues --- 0.77204 0.81026 0.93950 0.96004 0.98482 Eigenvalues --- 1.022651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.099 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.81764 -0.66850 -0.41861 0.14074 0.29427 DIIS coeff's: -0.09242 -0.03867 -0.04083 0.01927 -0.09302 DIIS coeff's: 0.08012 Cosine: 0.564 > 0.500 Length: 2.250 GDIIS step was calculated using 11 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00785497 RMS(Int)= 0.00003601 Iteration 2 RMS(Cart)= 0.00004870 RMS(Int)= 0.00001051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03910 -0.00008 -0.00097 -0.00014 -0.00111 3.03799 R2 3.03787 0.00002 0.00014 -0.00008 0.00006 3.03793 R3 3.07186 0.00021 0.00066 0.00004 0.00071 3.07257 R4 2.78542 0.00013 0.00011 0.00002 0.00012 2.78554 R5 2.72930 -0.00004 0.00034 -0.00008 0.00026 2.72956 R6 1.83628 0.00008 0.00022 -0.00004 0.00017 1.83645 R7 1.83598 0.00006 0.00019 0.00000 0.00019 1.83617 R8 2.70074 -0.00006 0.00008 -0.00004 0.00004 2.70078 R9 1.83510 -0.00002 -0.00002 0.00002 -0.00000 1.83510 R10 2.66906 -0.00004 -0.00010 0.00003 -0.00006 2.66900 R11 1.83827 -0.00002 0.00005 -0.00008 -0.00004 1.83823 R12 2.67248 -0.00007 0.00011 -0.00012 -0.00002 2.67246 R13 2.70343 -0.00000 -0.00016 0.00006 -0.00010 2.70333 R14 2.30898 0.00001 -0.00004 0.00001 -0.00003 2.30895 R15 2.30277 -0.00006 -0.00008 -0.00004 -0.00012 2.30265 R16 2.76929 -0.00008 -0.00017 0.00002 -0.00015 2.76914 R17 2.64997 -0.00008 0.00019 -0.00007 0.00012 2.65010 R18 2.61325 -0.00003 -0.00006 0.00001 -0.00005 2.61319 R19 2.60638 0.00010 -0.00012 0.00011 -0.00001 2.60636 R20 2.67223 0.00005 0.00048 -0.00008 0.00040 2.67262 R21 1.91689 -0.00005 0.00003 -0.00006 -0.00003 1.91686 R22 2.85757 -0.00003 -0.00005 -0.00009 -0.00014 2.85743 R23 2.07071 -0.00000 -0.00004 -0.00003 -0.00007 2.07064 R24 2.06807 0.00001 -0.00004 0.00006 0.00002 2.06809 R25 2.91708 -0.00002 -0.00015 0.00010 -0.00006 2.91702 R26 2.07109 0.00002 -0.00001 0.00001 -0.00000 2.07109 R27 2.91925 0.00005 0.00034 -0.00005 0.00030 2.91955 R28 2.08118 0.00001 0.00005 -0.00004 0.00001 2.08119 R29 2.92950 0.00001 -0.00010 -0.00015 -0.00025 2.92925 R30 2.06514 0.00004 0.00002 0.00006 0.00008 2.06522 R31 2.06023 -0.00002 -0.00000 -0.00005 -0.00005 2.06018 R32 2.75025 0.00017 0.00010 0.00015 0.00024 2.75049 R33 2.54982 -0.00002 0.00005 -0.00008 -0.00003 2.54979 R34 2.04966 -0.00001 0.00006 -0.00004 0.00002 2.04968 R35 2.04403 -0.00004 0.00003 -0.00006 -0.00003 2.04401 A1 1.74309 0.00003 0.00066 0.00018 0.00084 1.74392 A2 1.76837 -0.00004 -0.00065 -0.00029 -0.00094 1.76743 A3 2.08389 0.00001 0.00021 0.00006 0.00026 2.08415 A4 1.85558 0.00001 0.00024 -0.00004 0.00020 1.85578 A5 1.99087 -0.00005 -0.00053 -0.00021 -0.00074 1.99013 A6 1.98892 0.00003 0.00014 0.00027 0.00041 1.98932 A7 2.08396 0.00004 0.00009 0.00016 0.00025 2.08421 A8 1.95653 0.00005 0.00049 -0.00005 0.00044 1.95697 A9 1.91177 0.00005 -0.00032 0.00049 0.00018 1.91194 A10 1.86064 0.00002 -0.00033 0.00049 0.00015 1.86079 A11 1.85484 -0.00012 -0.00016 -0.00016 -0.00032 1.85452 A12 1.93309 0.00000 0.00025 -0.00012 0.00019 1.93328 A13 2.06905 -0.00005 -0.00042 0.00011 -0.00035 2.06870 A14 2.09574 0.00001 0.00006 -0.00015 -0.00012 2.09562 A15 2.10992 0.00004 0.00002 -0.00007 -0.00007 2.10985 A16 2.24692 -0.00004 -0.00006 -0.00003 -0.00009 2.24683 A17 2.00897 0.00000 0.00024 -0.00016 0.00008 2.00905 A18 2.02727 0.00004 -0.00017 0.00018 0.00001 2.02728 A19 1.89817 -0.00003 0.00002 -0.00025 -0.00024 1.89793 A20 1.91079 0.00002 -0.00051 0.00018 -0.00033 1.91046 A21 1.91104 0.00001 -0.00010 0.00025 0.00015 1.91118 A22 1.90549 -0.00000 0.00044 -0.00006 0.00038 1.90587 A23 1.91592 0.00003 0.00013 -0.00009 0.00005 1.91597 A24 1.92223 -0.00001 0.00002 -0.00003 -0.00001 1.92222 A25 1.90076 0.00002 0.00015 0.00011 0.00025 1.90101 A26 1.88945 0.00002 -0.00014 0.00012 -0.00000 1.88945 A27 1.93000 -0.00000 -0.00014 -0.00010 -0.00025 1.92976 A28 2.02088 -0.00005 -0.00017 0.00005 -0.00013 2.02074 A29 1.84367 0.00001 0.00012 -0.00003 0.00008 1.84376 A30 1.87847 0.00001 0.00018 -0.00015 0.00003 1.87850 A31 1.91330 -0.00004 0.00015 -0.00036 -0.00023 1.91307 A32 1.85702 0.00001 -0.00009 0.00016 0.00011 1.85713 A33 1.91073 0.00001 0.00018 -0.00006 0.00010 1.91083 A34 1.96557 0.00003 -0.00010 0.00000 -0.00012 1.96544 A35 1.90580 0.00002 -0.00015 0.00028 0.00015 1.90594 A36 1.91052 -0.00002 0.00003 -0.00003 -0.00000 1.91052 A37 1.85674 -0.00012 -0.00014 -0.00010 -0.00023 1.85651 A38 1.92501 0.00013 -0.00013 0.00017 0.00003 1.92504 A39 1.93532 -0.00001 -0.00029 0.00026 -0.00000 1.93532 A40 1.82276 0.00001 0.00018 -0.00006 0.00013 1.82289 A41 1.95836 -0.00000 0.00018 -0.00017 0.00001 1.95838 A42 1.96006 -0.00001 0.00018 -0.00012 0.00005 1.96011 A43 1.98068 0.00001 0.00019 0.00006 0.00023 1.98091 A44 1.97556 0.00005 -0.00016 0.00016 -0.00002 1.97554 A45 1.86261 -0.00004 0.00008 -0.00012 -0.00003 1.86258 A46 1.79948 -0.00004 0.00000 -0.00005 0.00000 1.79948 A47 1.93163 0.00002 -0.00015 -0.00008 -0.00023 1.93140 A48 1.91448 0.00001 0.00001 0.00004 0.00004 1.91452 A49 2.14414 0.00000 -0.00021 0.00012 -0.00009 2.14405 A50 2.14633 -0.00003 0.00020 -0.00018 0.00002 2.14635 A51 1.99258 0.00003 0.00002 0.00005 0.00007 1.99265 A52 2.10174 0.00005 -0.00009 0.00011 0.00003 2.10177 A53 2.21630 -0.00002 0.00013 -0.00008 0.00005 2.21635 A54 1.96514 -0.00003 -0.00004 -0.00003 -0.00008 1.96507 A55 2.15537 0.00002 0.00002 0.00006 0.00009 2.15546 A56 1.99922 0.00002 0.00006 0.00003 0.00009 1.99931 A57 2.12856 -0.00004 -0.00009 -0.00010 -0.00019 2.12838 A58 2.09564 -0.00001 0.00001 -0.00002 -0.00001 2.09563 A59 2.06620 -0.00003 -0.00004 -0.00014 -0.00018 2.06602 A60 2.12131 0.00004 0.00004 0.00015 0.00019 2.12150 D1 3.06021 -0.00002 0.00538 0.00022 0.00560 3.06581 D2 1.15770 -0.00003 0.00511 0.00028 0.00540 1.16309 D3 -1.04180 -0.00004 0.00535 0.00013 0.00547 -1.03632 D4 -0.69935 -0.00005 -0.00429 -0.00192 -0.00621 -0.70555 D5 1.13296 -0.00008 -0.00469 -0.00218 -0.00687 1.12609 D6 -2.94325 -0.00007 -0.00470 -0.00200 -0.00670 -2.94995 D7 -2.59659 -0.00007 -0.01011 -0.00290 -0.01302 -2.60961 D8 1.87263 -0.00010 -0.01066 -0.00298 -0.01365 1.85898 D9 -0.33552 -0.00007 -0.01025 -0.00288 -0.01313 -0.34865 D10 3.00344 -0.00003 0.00582 0.00040 0.00622 3.00966 D11 0.92274 -0.00002 0.00558 0.00052 0.00610 0.92884 D12 -1.18624 -0.00002 0.00594 0.00029 0.00622 -1.18002 D13 3.03228 -0.00003 -0.00212 -0.00050 -0.00265 3.02963 D14 -1.28405 -0.00002 -0.00207 -0.00054 -0.00260 -1.28665 D15 0.89837 0.00006 -0.00213 -0.00039 -0.00252 0.89585 D16 1.05110 -0.00002 0.00012 0.00078 0.00092 1.05202 D17 -0.99212 -0.00001 0.00009 0.00069 0.00077 -0.99135 D18 -3.09979 -0.00002 0.00012 0.00063 0.00075 -3.09904 D19 -2.40750 0.00005 0.00074 0.00050 0.00124 -2.40626 D20 -0.19669 0.00001 0.00054 0.00071 0.00124 -0.19545 D21 1.85719 0.00003 0.00059 0.00054 0.00113 1.85832 D22 2.55375 0.00001 -0.00091 -0.00056 -0.00146 2.55229 D23 0.42369 -0.00000 -0.00081 -0.00045 -0.00125 0.42244 D24 -1.63927 0.00001 -0.00089 -0.00048 -0.00136 -1.64063 D25 1.16982 -0.00003 -0.00047 -0.00045 -0.00091 1.16890 D26 -0.96342 -0.00003 -0.00028 -0.00073 -0.00101 -0.96443 D27 -3.03998 -0.00001 -0.00049 -0.00054 -0.00103 -3.04101 D28 -1.83356 0.00001 0.00288 0.00052 0.00341 -1.83015 D29 2.31639 0.00001 0.00307 0.00025 0.00331 2.31970 D30 0.23983 0.00002 0.00286 0.00044 0.00330 0.24312 D31 0.11577 0.00001 0.00197 0.00034 0.00232 0.11809 D32 -3.04305 0.00001 0.00185 0.00033 0.00219 -3.04085 D33 3.11798 -0.00003 -0.00140 -0.00065 -0.00205 3.11593 D34 -0.04083 -0.00003 -0.00152 -0.00066 -0.00217 -0.04301 D35 3.04468 -0.00002 -0.00205 -0.00031 -0.00235 3.04233 D36 -0.10527 -0.00002 -0.00228 -0.00058 -0.00286 -0.10813 D37 0.04458 0.00002 0.00143 0.00067 0.00210 0.04668 D38 -3.10537 0.00002 0.00119 0.00040 0.00159 -3.10378 D39 -3.13885 0.00003 -0.00020 0.00073 0.00053 -3.13832 D40 0.01999 0.00002 -0.00008 0.00073 0.00066 0.02065 D41 -0.00571 -0.00001 0.00217 -0.00062 0.00155 -0.00416 D42 -3.13005 -0.00002 0.00230 -0.00062 0.00168 -3.12838 D43 3.13943 -0.00000 0.00097 0.00035 0.00131 3.14075 D44 0.00030 -0.00001 0.00165 -0.00068 0.00097 0.00127 D45 0.00637 0.00004 -0.00143 0.00171 0.00028 0.00665 D46 -3.13276 0.00003 -0.00074 0.00068 -0.00006 -3.13282 D47 1.19102 0.00001 0.00198 0.00048 0.00245 1.19347 D48 -3.02837 0.00001 0.00190 0.00044 0.00236 -3.02601 D49 -0.90216 0.00001 0.00177 0.00061 0.00237 -0.89979 D50 -3.00815 0.00001 0.00164 0.00051 0.00213 -3.00602 D51 -0.94436 0.00001 0.00155 0.00048 0.00204 -0.94232 D52 1.18184 0.00001 0.00142 0.00064 0.00206 1.18390 D53 -0.89945 0.00001 0.00202 0.00038 0.00238 -0.89707 D54 1.16434 0.00000 0.00193 0.00034 0.00229 1.16664 D55 -2.99264 0.00001 0.00180 0.00051 0.00231 -2.99033 D56 1.92778 0.00009 -0.00025 -0.00052 -0.00077 1.92701 D57 -0.10868 -0.00001 -0.00012 -0.00064 -0.00076 -0.10944 D58 -2.23615 -0.00000 -0.00054 -0.00036 -0.00091 -2.23706 D59 -2.21618 0.00009 -0.00028 -0.00026 -0.00054 -2.21672 D60 2.03055 -0.00001 -0.00015 -0.00037 -0.00053 2.03002 D61 -0.09692 -0.00000 -0.00058 -0.00010 -0.00068 -0.09760 D62 -0.15883 0.00008 -0.00012 -0.00038 -0.00049 -0.15932 D63 -2.19528 -0.00002 0.00002 -0.00050 -0.00049 -2.19577 D64 1.96044 -0.00001 -0.00041 -0.00022 -0.00064 1.95980 D65 -2.60924 -0.00003 0.00082 -0.00020 0.00062 -2.60862 D66 -0.46565 0.00001 0.00073 -0.00000 0.00072 -0.46493 D67 1.58045 0.00000 0.00069 -0.00003 0.00067 1.58112 D68 1.57738 0.00000 0.00076 0.00014 0.00090 1.57828 D69 -2.56222 0.00004 0.00067 0.00034 0.00100 -2.56122 D70 -0.51612 0.00004 0.00063 0.00032 0.00095 -0.51517 D71 -0.54614 -0.00002 0.00099 -0.00020 0.00080 -0.54534 D72 1.59744 0.00001 0.00090 -0.00000 0.00090 1.59835 D73 -2.63964 0.00001 0.00087 -0.00003 0.00085 -2.63879 D74 0.49883 0.00008 -0.00008 0.00055 0.00046 0.49929 D75 -1.64817 0.00008 -0.00023 0.00042 0.00019 -1.64798 D76 2.57684 0.00007 -0.00008 0.00052 0.00044 2.57728 D77 2.48742 0.00001 -0.00020 0.00047 0.00028 2.48770 D78 0.34042 0.00000 -0.00035 0.00035 0.00001 0.34043 D79 -1.71775 -0.00000 -0.00019 0.00045 0.00025 -1.71750 D80 -1.66942 0.00001 0.00024 0.00017 0.00041 -1.66901 D81 2.46677 -0.00000 0.00009 0.00004 0.00014 2.46691 D82 0.40860 -0.00000 0.00024 0.00014 0.00038 0.40898 D83 -3.13938 -0.00001 -0.00098 -0.00054 -0.00153 -3.14091 D84 -0.00561 -0.00002 -0.00046 -0.00107 -0.00153 -0.00714 D85 -0.00044 -0.00000 -0.00172 0.00057 -0.00115 -0.00160 D86 3.13333 -0.00002 -0.00120 0.00005 -0.00116 3.13217 D87 -0.02186 -0.00000 0.00035 -0.00062 -0.00028 -0.02214 D88 3.12781 0.00001 -0.00019 -0.00008 -0.00027 3.12754 D89 3.12870 -0.00000 0.00059 -0.00033 0.00026 3.12896 D90 -0.00482 0.00001 0.00006 0.00021 0.00027 -0.00455 Item Value Threshold Converged? Maximum Force 0.000205 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.057174 0.010000 NO RMS Displacement 0.007858 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607634 0.000000 3 O 1.607601 2.461560 0.000000 4 O 1.625932 2.499900 2.588007 0.000000 5 O 7.083176 5.529095 7.830927 7.572312 0.000000 6 O 5.718602 4.472858 6.840599 6.323809 2.682763 7 O 4.431559 2.891776 5.041520 4.664453 3.267733 8 O 1.474045 2.661738 2.585887 2.600879 7.677430 9 O 5.944173 4.835752 6.983575 5.441146 4.290141 10 O 9.081328 8.111026 9.544918 8.222828 7.415777 11 N 6.470575 5.071304 7.072507 6.265788 3.532063 12 N 7.318536 6.257808 8.030551 6.588542 5.574587 13 C 2.636638 1.444422 3.846170 3.078403 4.636324 14 C 5.822072 4.280176 6.449291 5.971946 2.380951 15 C 3.922335 2.403415 4.819021 4.443474 3.180151 16 C 6.281341 4.779055 7.165990 6.524678 1.429193 17 C 5.162574 3.792971 6.250984 5.515462 2.445882 18 C 6.417295 5.215392 7.225203 5.918560 4.335273 19 C 8.194644 7.107864 8.686881 7.486758 6.231121 20 C 7.348243 5.971966 7.707357 7.124170 4.355802 21 C 8.149412 6.908699 8.473702 7.694806 5.610006 22 H 2.155206 3.308068 3.129837 0.971660 8.332195 23 H 2.169250 2.492539 0.971809 2.818707 7.555870 24 H 7.614760 6.121157 8.477395 8.114610 0.971092 25 H 5.967100 4.632191 6.910507 6.741376 2.315613 26 H 7.546983 6.638946 8.364937 6.648978 6.272263 27 H 2.837443 2.083654 4.225553 3.461745 4.963236 28 H 2.946433 2.083151 4.221172 2.768324 5.027519 29 H 6.411141 4.827432 6.832966 6.715639 2.309547 30 H 4.087321 2.579139 4.773589 4.954718 3.195737 31 H 7.015454 5.590763 7.991531 7.063795 2.085813 32 H 5.189048 4.020004 6.448675 5.272053 3.316513 33 H 7.561648 6.114606 7.773492 7.543380 4.179964 34 H 8.950966 7.724597 9.129347 8.517085 6.364270 6 7 8 9 10 6 O 0.000000 7 O 3.596324 0.000000 8 O 5.870686 5.456376 0.000000 9 O 4.334291 3.007914 6.790093 0.000000 10 O 8.588196 6.044708 10.309963 4.572541 0.000000 11 N 4.818414 2.343319 7.556678 2.306125 4.059466 12 N 6.388383 4.158915 8.420050 2.286846 2.286980 13 C 3.299449 2.405176 3.291419 3.766500 7.628905 14 C 3.634179 1.414203 6.781376 2.780495 5.520096 15 C 2.474214 1.430542 4.619956 3.438851 7.226720 16 C 2.474233 2.398030 6.958941 2.877717 6.404927 17 C 1.412375 2.383648 5.632469 3.032553 7.239264 18 C 5.024947 2.957260 7.440745 1.221844 3.591585 19 C 7.449544 4.881050 9.409856 3.620713 1.218510 20 C 6.041854 3.300101 8.551225 3.549348 3.576351 21 C 7.215688 4.438902 9.410787 4.070837 2.395265 22 H 6.870435 5.542486 2.614815 6.046103 8.873761 23 H 6.894716 4.619914 3.409853 6.677561 8.877761 24 H 2.529545 4.064261 8.063882 4.679843 8.005367 25 H 0.972751 3.648670 6.161472 4.913756 8.909350 26 H 6.787231 4.835612 8.578022 2.477018 2.482408 27 H 3.038996 3.344322 2.961423 4.395980 8.541863 28 H 3.832799 2.593511 3.710308 3.081971 6.908421 29 H 4.157566 2.071259 7.394153 3.828693 5.926180 30 H 2.565579 2.076120 4.665706 4.491319 8.088653 31 H 3.053025 3.204030 7.676621 2.561662 5.998880 32 H 2.017227 2.898043 5.604453 2.488991 6.992707 33 H 6.144458 3.434625 8.761460 4.384500 4.508831 34 H 8.151782 5.296632 10.260876 5.152435 2.702723 11 12 13 14 15 11 N 0.000000 12 N 2.335133 0.000000 13 C 4.409833 5.552566 0.000000 14 C 1.465366 3.684705 3.586105 0.000000 15 C 3.493494 5.152995 1.512086 2.341192 0.000000 16 C 2.549038 4.377662 3.727129 1.543619 2.423943 17 C 3.513234 5.038008 2.543557 2.445246 1.544959 18 C 1.402370 1.379228 4.380254 2.465119 3.840386 19 C 2.843937 1.414291 6.590738 4.304678 6.078810 20 C 1.382843 2.678426 5.547132 2.467837 4.615763 21 C 2.406751 2.387501 6.518132 3.728765 5.766060 22 H 7.090043 7.247805 3.757834 6.818897 5.207370 23 H 6.522809 7.497766 3.894588 5.993642 4.667753 24 H 4.267749 6.114961 5.102676 3.222790 3.748048 25 H 4.965867 6.796706 3.678422 3.628948 2.619272 26 H 3.242465 1.014359 5.870283 4.483649 5.672006 27 H 5.286900 6.388343 1.095736 4.374220 2.139322 28 H 4.129494 4.831819 1.094386 3.657490 2.145673 29 H 2.052892 4.387476 4.347440 1.095975 2.990047 30 H 4.218535 6.101172 2.143540 2.881838 1.101319 31 H 2.614601 3.982347 4.427246 2.202795 3.320024 32 H 3.697859 4.716379 2.610734 3.006366 2.182667 33 H 2.082107 3.760271 5.820597 2.585989 4.735105 34 H 3.388123 3.377909 7.450176 4.592238 6.667336 16 17 18 19 20 16 C 0.000000 17 C 1.550094 0.000000 18 C 3.061768 3.666092 0.000000 19 C 5.230913 6.101548 2.518636 0.000000 20 C 3.692681 4.795737 2.422776 2.430461 0.000000 21 C 4.861729 5.919095 2.849015 1.455496 1.349289 22 H 7.259617 6.155754 6.625181 8.201371 7.991515 23 H 6.888739 6.161761 6.763276 8.031981 7.024722 24 H 1.944051 2.694286 4.885280 6.855471 5.152586 25 H 2.590850 1.926198 5.423830 7.729599 6.056316 26 H 4.993938 5.470697 2.029428 2.072166 3.692724 27 H 4.170566 2.729965 5.183294 7.512425 6.495192 28 H 3.875517 2.841116 3.785504 5.953988 5.299817 29 H 2.146785 3.208817 3.335748 4.718043 2.472844 30 H 2.926886 2.175723 4.793111 6.913140 5.181841 31 H 1.092869 2.209775 2.793078 4.899783 3.756826 32 H 2.174929 1.090201 3.423941 5.941384 5.069080 33 H 3.853325 5.024863 3.363723 3.433347 1.084642 34 H 5.768706 6.888066 3.930615 2.187407 2.125549 21 22 23 24 25 21 C 0.000000 22 H 8.515592 0.000000 23 H 7.747291 3.540465 0.000000 24 H 6.343152 8.809820 8.281797 0.000000 25 H 7.313500 7.355421 6.919590 2.229216 0.000000 26 H 3.307688 7.197509 7.899144 6.721476 7.309075 27 H 7.490428 3.919201 4.498002 5.250836 3.514677 28 H 6.099029 3.405271 4.201860 5.485493 4.370618 29 H 3.821927 7.607167 6.308487 3.262822 3.898998 30 H 6.420826 5.721232 4.659363 3.764970 2.333296 31 H 4.731787 7.741986 7.713117 2.261932 3.357494 32 H 6.023277 5.805587 6.411846 3.434400 2.811368 33 H 2.132088 8.457397 7.058232 5.045967 5.985338 34 H 1.081642 9.355799 8.339525 7.118945 8.174219 26 27 28 29 30 26 H 0.000000 27 H 6.623829 0.000000 28 H 5.017128 1.795523 0.000000 29 H 5.284187 5.122863 4.579265 0.000000 30 H 6.691017 2.516733 3.049300 3.172265 0.000000 31 H 4.496758 4.825344 4.351768 2.855537 3.958683 32 H 4.958161 2.703526 2.530818 3.952487 3.041302 33 H 4.774098 6.759167 5.766274 2.117532 5.079388 34 H 4.220378 8.448575 7.076042 4.486991 7.233327 31 32 33 34 31 H 0.000000 32 H 2.368750 0.000000 33 H 4.115350 5.505327 0.000000 34 H 5.672710 7.058903 2.489227 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.962417 -1.093041 0.081715 2 8 0 -2.672045 -0.248642 0.536044 3 8 0 -4.355970 -1.773412 1.484068 4 8 0 -3.276914 -2.261831 -0.816990 5 8 0 1.407437 3.477266 0.751299 6 8 0 -0.727436 3.525017 -0.872663 7 8 0 0.108832 0.480235 0.848819 8 8 0 -5.081095 -0.402840 -0.585360 9 8 0 1.604863 -0.030985 -1.710105 10 8 0 4.910947 -2.941296 -0.482088 11 7 0 2.386854 0.096615 0.455632 12 7 0 3.259089 -1.463847 -1.046702 13 6 0 -1.911049 0.473368 -0.456902 14 6 0 1.380920 1.097489 0.821208 15 6 0 -0.877401 1.323601 0.246717 16 6 0 1.298626 2.333899 -0.099268 17 6 0 -0.119316 2.259308 -0.721094 18 6 0 2.355239 -0.443110 -0.838331 19 6 0 4.175077 -2.035008 -0.132939 20 6 0 3.231572 -0.421193 1.420297 21 6 0 4.105188 -1.422308 1.185462 22 1 0 -3.893252 -2.538603 -1.515308 23 1 0 -3.574085 -2.069568 1.979407 24 1 0 1.459863 4.252596 0.168947 25 1 0 -0.740131 3.928745 0.012259 26 1 0 3.256676 -1.856709 -1.981890 27 1 0 -2.582146 1.122776 -1.030081 28 1 0 -1.413849 -0.237419 -1.124178 29 1 0 1.661318 1.446488 1.821576 30 1 0 -1.372128 1.924418 1.025927 31 1 0 2.084830 2.336775 -0.858371 32 1 0 -0.061291 1.818061 -1.716319 33 1 0 3.145872 0.049166 2.393881 34 1 0 4.760894 -1.794858 1.960836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3879414 0.1563861 0.1256028 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1982.2360070162 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73199792 A.U. after 9 cycles Convg = 0.9862D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000164560 RMS 0.000032979 Step number 31 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.09D+00 RLast= 3.24D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00076 0.00236 0.00290 0.00355 0.00371 Eigenvalues --- 0.00809 0.01204 0.01815 0.02351 0.02548 Eigenvalues --- 0.02615 0.02672 0.02729 0.02798 0.02945 Eigenvalues --- 0.03201 0.03257 0.03630 0.04226 0.04325 Eigenvalues --- 0.04545 0.05194 0.05272 0.05457 0.05506 Eigenvalues --- 0.05840 0.05924 0.06132 0.06328 0.06694 Eigenvalues --- 0.07435 0.07910 0.08782 0.11568 0.11794 Eigenvalues --- 0.13789 0.14179 0.14287 0.14476 0.15150 Eigenvalues --- 0.15735 0.15956 0.16004 0.16088 0.16356 Eigenvalues --- 0.16963 0.17509 0.18430 0.19361 0.20347 Eigenvalues --- 0.21021 0.21313 0.21857 0.22039 0.22429 Eigenvalues --- 0.22709 0.23260 0.24577 0.24875 0.25165 Eigenvalues --- 0.25841 0.27572 0.28329 0.32787 0.33778 Eigenvalues --- 0.33896 0.34019 0.34241 0.34305 0.34947 Eigenvalues --- 0.36671 0.37688 0.39300 0.41431 0.43864 Eigenvalues --- 0.44868 0.45539 0.48088 0.48464 0.50222 Eigenvalues --- 0.51160 0.51739 0.52044 0.52902 0.57306 Eigenvalues --- 0.60124 0.60873 0.61205 0.66522 0.75777 Eigenvalues --- 0.77161 0.83036 0.93938 0.95890 0.98320 Eigenvalues --- 1.017891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.212 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.67744 -0.47452 -0.70939 0.48640 0.09152 DIIS coeff's: -0.03866 -0.11441 0.06501 -0.03395 0.07199 DIIS coeff's: -0.02141 Cosine: 0.712 > 0.500 Length: 2.089 GDIIS step was calculated using 11 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00170550 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03799 0.00016 -0.00029 0.00001 -0.00028 3.03771 R2 3.03793 0.00005 0.00014 -0.00006 0.00008 3.03801 R3 3.07257 0.00002 0.00045 -0.00009 0.00036 3.07293 R4 2.78554 0.00002 0.00013 -0.00007 0.00006 2.78560 R5 2.72956 -0.00006 0.00008 -0.00009 -0.00002 2.72955 R6 1.83645 -0.00000 0.00011 -0.00005 0.00006 1.83651 R7 1.83617 -0.00002 0.00010 -0.00005 0.00005 1.83622 R8 2.70078 -0.00003 -0.00024 0.00006 -0.00017 2.70061 R9 1.83510 -0.00004 0.00009 -0.00006 0.00003 1.83513 R10 2.66900 -0.00003 0.00011 -0.00000 0.00010 2.66911 R11 1.83823 0.00000 -0.00006 0.00006 0.00000 1.83824 R12 2.67246 -0.00005 -0.00004 0.00003 -0.00001 2.67245 R13 2.70333 0.00006 -0.00002 0.00009 0.00006 2.70339 R14 2.30895 0.00002 0.00001 0.00000 0.00001 2.30896 R15 2.30265 -0.00001 -0.00008 0.00001 -0.00006 2.30259 R16 2.76914 -0.00000 -0.00029 0.00006 -0.00022 2.76892 R17 2.65010 -0.00008 -0.00009 -0.00000 -0.00009 2.65000 R18 2.61319 -0.00001 -0.00015 0.00013 -0.00001 2.61318 R19 2.60636 0.00008 0.00006 0.00010 0.00016 2.60652 R20 2.67262 -0.00007 0.00020 -0.00015 0.00004 2.67267 R21 1.91686 -0.00004 -0.00012 0.00003 -0.00008 1.91678 R22 2.85743 0.00001 -0.00001 0.00003 0.00002 2.85745 R23 2.07064 0.00001 0.00003 -0.00003 0.00001 2.07065 R24 2.06809 -0.00000 -0.00002 0.00001 -0.00001 2.06808 R25 2.91702 -0.00001 -0.00013 0.00007 -0.00005 2.91697 R26 2.07109 0.00001 0.00003 0.00000 0.00003 2.07112 R27 2.91955 -0.00000 0.00017 -0.00012 0.00004 2.91959 R28 2.08119 -0.00000 0.00003 0.00000 0.00003 2.08122 R29 2.92925 0.00006 -0.00017 0.00011 -0.00006 2.92919 R30 2.06522 0.00000 0.00016 -0.00009 0.00007 2.06530 R31 2.06018 -0.00001 -0.00007 0.00004 -0.00003 2.06015 R32 2.75049 0.00008 0.00028 0.00004 0.00032 2.75080 R33 2.54979 -0.00002 -0.00001 -0.00005 -0.00006 2.54973 R34 2.04968 -0.00002 -0.00005 0.00002 -0.00003 2.04965 R35 2.04401 -0.00003 -0.00012 0.00004 -0.00008 2.04393 A1 1.74392 0.00002 0.00031 0.00016 0.00048 1.74440 A2 1.76743 -0.00004 -0.00048 -0.00024 -0.00073 1.76671 A3 2.08415 -0.00000 0.00022 -0.00011 0.00011 2.08426 A4 1.85578 -0.00000 0.00004 0.00008 0.00012 1.85590 A5 1.99013 -0.00002 -0.00038 -0.00009 -0.00047 1.98966 A6 1.98932 0.00004 0.00028 0.00019 0.00047 1.98979 A7 2.08421 -0.00000 0.00006 0.00008 0.00015 2.08436 A8 1.95697 0.00001 0.00030 -0.00011 0.00019 1.95716 A9 1.91194 0.00004 0.00038 0.00002 0.00041 1.91235 A10 1.86079 0.00002 -0.00007 -0.00002 -0.00009 1.86070 A11 1.85452 -0.00007 -0.00022 0.00017 -0.00005 1.85447 A12 1.93328 0.00002 0.00011 -0.00013 -0.00007 1.93321 A13 2.06870 0.00004 -0.00035 0.00017 -0.00017 2.06853 A14 2.09562 -0.00004 0.00005 -0.00019 -0.00013 2.09549 A15 2.10985 -0.00000 -0.00003 -0.00001 -0.00004 2.10981 A16 2.24683 -0.00001 -0.00015 0.00005 -0.00010 2.24673 A17 2.00905 -0.00002 -0.00000 -0.00013 -0.00013 2.00892 A18 2.02728 0.00003 0.00014 0.00008 0.00022 2.02750 A19 1.89793 0.00001 -0.00007 0.00003 -0.00003 1.89790 A20 1.91046 -0.00000 -0.00011 0.00005 -0.00006 1.91040 A21 1.91118 -0.00000 0.00004 -0.00004 0.00000 1.91119 A22 1.90587 0.00000 0.00031 -0.00008 0.00023 1.90610 A23 1.91597 0.00000 -0.00004 0.00001 -0.00004 1.91593 A24 1.92222 -0.00001 -0.00013 0.00002 -0.00010 1.92212 A25 1.90101 0.00000 0.00016 -0.00001 0.00016 1.90117 A26 1.88945 0.00000 0.00007 -0.00003 0.00002 1.88947 A27 1.92976 0.00002 -0.00010 0.00017 0.00008 1.92983 A28 2.02074 0.00000 -0.00027 0.00004 -0.00023 2.02051 A29 1.84376 -0.00002 0.00012 -0.00009 0.00003 1.84379 A30 1.87850 -0.00000 0.00001 -0.00006 -0.00005 1.87845 A31 1.91307 -0.00001 -0.00019 0.00008 -0.00010 1.91297 A32 1.85713 -0.00001 -0.00002 -0.00011 -0.00016 1.85697 A33 1.91083 0.00000 -0.00003 0.00006 0.00004 1.91087 A34 1.96544 0.00002 0.00016 0.00001 0.00018 1.96562 A35 1.90594 -0.00000 -0.00005 0.00007 0.00002 1.90596 A36 1.91052 -0.00001 0.00014 -0.00011 0.00002 1.91054 A37 1.85651 -0.00010 -0.00094 -0.00006 -0.00100 1.85551 A38 1.92504 0.00011 0.00116 0.00006 0.00121 1.92626 A39 1.93532 -0.00001 -0.00014 0.00002 -0.00013 1.93519 A40 1.82289 0.00001 0.00008 -0.00008 -0.00002 1.82288 A41 1.95838 0.00000 -0.00017 -0.00006 -0.00022 1.95816 A42 1.96011 -0.00001 0.00000 0.00012 0.00012 1.96023 A43 1.98091 -0.00002 -0.00010 0.00008 -0.00000 1.98091 A44 1.97554 0.00004 0.00023 -0.00003 0.00021 1.97575 A45 1.86258 -0.00003 -0.00037 0.00007 -0.00030 1.86228 A46 1.79948 -0.00002 0.00019 -0.00007 0.00008 1.79957 A47 1.93140 0.00002 -0.00012 -0.00000 -0.00013 1.93128 A48 1.91452 0.00001 0.00020 -0.00005 0.00016 1.91468 A49 2.14405 0.00003 -0.00003 0.00008 0.00005 2.14410 A50 2.14635 -0.00005 -0.00011 -0.00003 -0.00014 2.14620 A51 1.99265 0.00002 0.00014 -0.00005 0.00009 1.99275 A52 2.10177 0.00003 0.00011 0.00003 0.00014 2.10191 A53 2.21635 -0.00002 -0.00007 -0.00003 -0.00010 2.21625 A54 1.96507 -0.00001 -0.00005 0.00001 -0.00004 1.96502 A55 2.15546 0.00001 0.00006 -0.00002 0.00004 2.15550 A56 1.99931 0.00001 0.00018 -0.00008 0.00009 1.99941 A57 2.12838 -0.00002 -0.00024 0.00011 -0.00014 2.12824 A58 2.09563 -0.00001 -0.00003 0.00001 -0.00001 2.09562 A59 2.06602 -0.00002 -0.00026 0.00002 -0.00024 2.06578 A60 2.12150 0.00003 0.00029 -0.00004 0.00025 2.12175 D1 3.06581 -0.00005 0.00079 -0.00047 0.00032 3.06613 D2 1.16309 -0.00004 0.00079 -0.00054 0.00025 1.16334 D3 -1.03632 -0.00006 0.00068 -0.00052 0.00017 -1.03616 D4 -0.70555 -0.00006 -0.00250 -0.00175 -0.00425 -0.70980 D5 1.12609 -0.00009 -0.00290 -0.00193 -0.00483 1.12126 D6 -2.94995 -0.00005 -0.00277 -0.00168 -0.00445 -2.95440 D7 -2.60961 -0.00004 -0.00572 -0.00178 -0.00750 -2.61711 D8 1.85898 -0.00004 -0.00590 -0.00189 -0.00779 1.85119 D9 -0.34865 -0.00004 -0.00563 -0.00197 -0.00760 -0.35625 D10 3.00966 -0.00003 0.00117 -0.00048 0.00068 3.01034 D11 0.92884 -0.00003 0.00089 -0.00044 0.00046 0.92929 D12 -1.18002 -0.00002 0.00109 -0.00048 0.00062 -1.17940 D13 3.02963 -0.00001 0.00872 0.00024 0.00896 3.03860 D14 -1.28665 -0.00000 0.00886 0.00014 0.00899 -1.27766 D15 0.89585 0.00006 0.00960 0.00034 0.00994 0.90579 D16 1.05202 -0.00001 -0.00238 -0.00116 -0.00355 1.04847 D17 -0.99135 -0.00000 -0.00272 -0.00110 -0.00380 -0.99515 D18 -3.09904 -0.00002 -0.00286 -0.00106 -0.00392 -3.10296 D19 -2.40626 0.00001 -0.00012 -0.00063 -0.00075 -2.40701 D20 -0.19545 0.00001 -0.00031 -0.00061 -0.00091 -0.19636 D21 1.85832 0.00002 -0.00031 -0.00061 -0.00092 1.85740 D22 2.55229 0.00001 -0.00014 0.00087 0.00073 2.55302 D23 0.42244 -0.00000 -0.00020 0.00088 0.00067 0.42311 D24 -1.64063 0.00001 -0.00033 0.00104 0.00071 -1.63992 D25 1.16890 -0.00002 -0.00145 0.00018 -0.00128 1.16763 D26 -0.96443 -0.00002 -0.00148 0.00020 -0.00127 -0.96570 D27 -3.04101 -0.00001 -0.00141 0.00032 -0.00109 -3.04210 D28 -1.83015 -0.00001 0.00105 0.00041 0.00146 -1.82869 D29 2.31970 -0.00001 0.00103 0.00043 0.00146 2.32116 D30 0.24312 0.00001 0.00109 0.00056 0.00164 0.24477 D31 0.11809 -0.00001 0.00118 -0.00022 0.00095 0.11904 D32 -3.04085 0.00000 0.00114 -0.00027 0.00086 -3.03999 D33 3.11593 -0.00002 -0.00135 -0.00046 -0.00181 3.11412 D34 -0.04301 -0.00001 -0.00139 -0.00052 -0.00190 -0.04491 D35 3.04233 -0.00000 -0.00133 -0.00008 -0.00142 3.04091 D36 -0.10813 0.00000 -0.00159 -0.00003 -0.00163 -0.10976 D37 0.04668 0.00000 0.00125 0.00014 0.00139 0.04807 D38 -3.10378 0.00001 0.00098 0.00020 0.00118 -3.10259 D39 -3.13832 0.00002 0.00067 0.00057 0.00123 -3.13709 D40 0.02065 0.00002 0.00071 0.00062 0.00133 0.02197 D41 -0.00416 -0.00003 -0.00011 -0.00071 -0.00082 -0.00497 D42 -3.12838 -0.00004 -0.00007 -0.00066 -0.00072 -3.12910 D43 3.14075 -0.00002 0.00032 -0.00093 -0.00061 3.14014 D44 0.00127 -0.00001 0.00018 -0.00029 -0.00011 0.00116 D45 0.00665 0.00003 0.00110 0.00036 0.00146 0.00811 D46 -3.13282 0.00004 0.00097 0.00100 0.00196 -3.13086 D47 1.19347 -0.00000 0.00083 -0.00012 0.00072 1.19419 D48 -3.02601 -0.00000 0.00078 -0.00020 0.00057 -3.02544 D49 -0.89979 0.00000 0.00102 -0.00029 0.00073 -0.89906 D50 -3.00602 0.00000 0.00084 -0.00009 0.00076 -3.00526 D51 -0.94232 0.00000 0.00078 -0.00017 0.00061 -0.94171 D52 1.18390 0.00001 0.00103 -0.00026 0.00077 1.18467 D53 -0.89707 -0.00000 0.00085 -0.00010 0.00076 -0.89631 D54 1.16664 -0.00000 0.00080 -0.00018 0.00061 1.16724 D55 -2.99033 0.00000 0.00104 -0.00027 0.00077 -2.98956 D56 1.92701 0.00008 0.00155 0.00012 0.00167 1.92868 D57 -0.10944 -0.00001 0.00062 0.00012 0.00074 -0.10870 D58 -2.23706 -0.00000 0.00066 0.00006 0.00072 -2.23634 D59 -2.21672 0.00009 0.00163 0.00011 0.00174 -2.21498 D60 2.03002 -0.00000 0.00070 0.00011 0.00081 2.03083 D61 -0.09760 0.00000 0.00074 0.00005 0.00079 -0.09681 D62 -0.15932 0.00006 0.00163 -0.00003 0.00160 -0.15772 D63 -2.19577 -0.00003 0.00070 -0.00003 0.00067 -2.19510 D64 1.95980 -0.00002 0.00074 -0.00009 0.00065 1.96045 D65 -2.60862 -0.00001 0.00022 -0.00072 -0.00050 -2.60911 D66 -0.46493 0.00001 0.00058 -0.00076 -0.00018 -0.46511 D67 1.58112 0.00002 0.00085 -0.00086 -0.00001 1.58110 D68 1.57828 -0.00001 0.00038 -0.00075 -0.00037 1.57791 D69 -2.56122 0.00001 0.00074 -0.00079 -0.00006 -2.56127 D70 -0.51517 0.00002 0.00101 -0.00089 0.00011 -0.51506 D71 -0.54534 -0.00002 0.00024 -0.00076 -0.00053 -0.54587 D72 1.59835 0.00001 0.00060 -0.00081 -0.00022 1.59813 D73 -2.63879 0.00001 0.00087 -0.00091 -0.00005 -2.63884 D74 0.49929 0.00006 -0.00002 0.00051 0.00048 0.49977 D75 -1.64798 0.00007 -0.00016 0.00048 0.00032 -1.64766 D76 2.57728 0.00006 -0.00020 0.00055 0.00035 2.57763 D77 2.48770 -0.00001 -0.00056 0.00042 -0.00014 2.48756 D78 0.34043 0.00000 -0.00069 0.00039 -0.00031 0.34012 D79 -1.71750 -0.00001 -0.00073 0.00045 -0.00028 -1.71778 D80 -1.66901 -0.00000 -0.00071 0.00036 -0.00035 -1.66936 D81 2.46691 0.00001 -0.00084 0.00033 -0.00052 2.46640 D82 0.40898 -0.00001 -0.00088 0.00039 -0.00049 0.40850 D83 -3.14091 0.00001 -0.00058 0.00053 -0.00004 -3.14095 D84 -0.00714 0.00000 -0.00107 0.00053 -0.00055 -0.00768 D85 -0.00160 -0.00000 -0.00043 -0.00015 -0.00058 -0.00218 D86 3.13217 -0.00001 -0.00092 -0.00016 -0.00108 3.13109 D87 -0.02214 0.00000 -0.00026 0.00022 -0.00004 -0.02217 D88 3.12754 0.00002 0.00026 0.00022 0.00048 3.12802 D89 3.12896 -0.00000 0.00002 0.00016 0.00018 3.12914 D90 -0.00455 0.00001 0.00054 0.00017 0.00070 -0.00385 Item Value Threshold Converged? Maximum Force 0.000165 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.011445 0.010000 NO RMS Displacement 0.001707 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607487 0.000000 3 O 1.607643 2.461973 0.000000 4 O 1.626122 2.499190 2.588310 0.000000 5 O 7.083877 5.529698 7.831750 7.571688 0.000000 6 O 5.718585 4.472594 6.840596 6.323490 2.684665 7 O 4.431451 2.892087 5.042326 4.662524 3.267762 8 O 1.474078 2.661722 2.585558 2.601465 7.679004 9 O 5.944215 4.836074 6.984386 5.439953 4.289988 10 O 9.080563 8.110866 9.545072 8.220331 7.414616 11 N 6.471284 5.072328 7.074176 6.264913 3.530266 12 N 7.318686 6.258364 8.031693 6.587144 5.573540 13 C 2.636614 1.444413 3.846570 3.077747 4.637211 14 C 5.822058 4.280442 6.450030 5.970397 2.379966 15 C 3.922279 2.403387 4.819396 4.442357 3.180905 16 C 6.281415 4.779223 7.166583 6.523623 1.429101 17 C 5.162711 3.793030 6.251435 5.514902 2.446813 18 C 6.417533 5.215956 7.226338 5.917340 4.334286 19 C 8.194116 7.107879 8.687316 7.484472 6.229884 20 C 7.347548 5.971729 7.707516 7.121699 4.354155 21 C 8.148236 6.908104 8.473350 7.691779 5.608545 22 H 2.155679 3.309290 3.126999 0.971685 8.335858 23 H 2.169437 2.494883 0.971841 2.816989 7.559002 24 H 7.610243 6.116708 8.473026 8.110244 0.971107 25 H 5.964101 4.629180 6.907397 6.738419 2.320162 26 H 7.546239 6.638699 8.365112 6.646754 6.271584 27 H 2.837624 2.083607 4.225847 3.461804 4.964592 28 H 2.946178 2.083140 4.221548 2.767273 5.028329 29 H 6.410691 4.827232 6.833191 6.713675 2.307975 30 H 4.087220 2.578815 4.773552 4.953643 3.196602 31 H 7.015462 5.590896 7.992119 7.062671 2.085673 32 H 5.189172 4.020098 6.449229 5.271746 3.317338 33 H 7.560687 6.114106 7.773262 7.540640 4.178314 34 H 8.948841 7.723245 9.127872 8.512974 6.363111 6 7 8 9 10 6 O 0.000000 7 O 3.596429 0.000000 8 O 5.871076 5.456617 0.000000 9 O 4.334997 3.006958 6.790070 0.000000 10 O 8.588833 6.043657 10.309156 4.572624 0.000000 11 N 4.818529 2.343353 7.557453 2.306117 4.059530 12 N 6.388957 4.158156 8.420080 2.286841 2.287064 13 C 3.299462 2.405123 3.291494 3.766736 7.628771 14 C 3.634235 1.414201 6.781675 2.780278 5.519916 15 C 2.474273 1.430573 4.620331 3.438813 7.226377 16 C 2.474426 2.398024 6.959337 2.877904 6.405274 17 C 1.412430 2.383547 5.632885 3.033066 7.239674 18 C 5.025400 2.956474 7.440946 1.221851 3.591687 19 C 7.450067 4.880130 9.409326 3.620710 1.218476 20 C 6.041969 3.299365 8.550781 3.549292 3.576384 21 C 7.215977 4.437818 9.409817 4.070818 2.395330 22 H 6.875528 5.543207 2.617210 6.048769 8.872109 23 H 6.897146 4.622729 3.410033 6.679300 8.877905 24 H 2.524689 4.062166 8.059338 4.681205 8.009038 25 H 0.972753 3.648195 6.158823 4.914886 8.910686 26 H 6.787809 4.834269 8.577111 2.476827 2.482748 27 H 3.039048 3.344366 2.961710 4.396171 8.541765 28 H 3.833159 2.593073 3.709907 3.082348 6.908375 29 H 4.157278 2.071322 7.394141 3.828592 5.926188 30 H 2.565793 2.076185 4.666454 4.491227 8.087900 31 H 3.053475 3.203699 7.676856 2.561714 5.999375 32 H 2.017042 2.897832 5.604515 2.490009 6.993737 33 H 6.144486 3.434110 8.760895 4.384480 4.508788 34 H 8.152158 5.295328 10.259075 5.152364 2.702525 11 12 13 14 15 11 N 0.000000 12 N 2.335232 0.000000 13 C 4.410551 5.552931 0.000000 14 C 1.465247 3.684566 3.586241 0.000000 15 C 3.493740 5.152987 1.512096 2.341155 0.000000 16 C 2.548733 4.377802 3.727296 1.543592 2.424013 17 C 3.513350 5.038428 2.543734 2.445184 1.544978 18 C 1.402321 1.379312 4.380646 2.464847 3.840369 19 C 2.844023 1.414315 6.590701 4.304528 6.078534 20 C 1.382835 2.678521 5.546888 2.467631 4.615306 21 C 2.406742 2.387626 6.517652 3.728512 5.765444 22 H 7.091650 7.248528 3.761307 6.820360 5.210101 23 H 6.525942 7.499377 3.896687 5.996398 4.670367 24 H 4.268718 6.117562 5.098763 3.222430 3.744143 25 H 4.966675 6.797921 3.676157 3.629582 2.617735 26 H 3.242445 1.014315 5.869992 4.483317 5.671550 27 H 5.287473 6.388639 1.095741 4.374355 2.139504 28 H 4.130364 4.832310 1.094380 3.657664 2.145651 29 H 2.052822 4.387508 4.347211 1.095989 2.989665 30 H 4.218368 6.100885 2.143575 2.881497 1.101335 31 H 2.613971 3.982351 4.427346 2.202646 3.320024 32 H 3.698432 4.717344 2.610817 3.006538 2.182582 33 H 2.082150 3.760356 5.820198 2.585930 4.734585 34 H 3.388165 3.377896 7.449187 4.592064 6.666447 16 17 18 19 20 16 C 0.000000 17 C 1.550063 0.000000 18 C 3.061762 3.666420 0.000000 19 C 5.231189 6.101887 2.518673 0.000000 20 C 3.692822 4.795745 2.422698 2.430573 0.000000 21 C 4.862019 5.919209 2.848992 1.455663 1.349258 22 H 7.262806 6.160102 6.626856 8.200351 7.990667 23 H 6.891518 6.164360 6.765345 8.032777 7.026143 24 H 1.943918 2.690979 4.886998 6.858707 5.154770 25 H 2.592698 1.926214 5.424864 7.730838 6.057159 26 H 4.994134 5.471005 2.029386 2.072289 3.692765 27 H 4.170723 2.730132 5.183607 7.512396 6.494992 28 H 3.875850 2.841576 3.786071 5.954037 5.299690 29 H 2.146733 3.208478 3.335610 4.718100 2.472806 30 H 2.926868 2.175769 4.792842 6.912470 5.180868 31 H 1.092908 2.209866 2.792888 4.900133 3.757125 32 H 2.175006 1.090186 3.424805 5.942297 5.069598 33 H 3.853575 5.024805 3.363665 3.433412 1.084627 34 H 5.769279 6.888191 3.930543 2.187370 2.125631 21 22 23 24 25 21 C 0.000000 22 H 8.513675 0.000000 23 H 7.747677 3.535159 0.000000 24 H 6.346248 8.810114 8.280422 0.000000 25 H 7.314524 7.357358 6.919428 2.226344 0.000000 26 H 3.307862 7.197555 7.899480 6.724387 7.310234 27 H 7.490031 3.924338 4.500014 5.246414 3.512218 28 H 6.098655 3.408552 4.203225 5.482896 4.369205 29 H 3.821867 7.607773 6.310976 3.262417 3.899383 30 H 6.419689 5.723695 4.661919 3.759860 2.331164 31 H 4.732353 7.745363 7.715643 2.264957 3.360106 32 H 6.023974 5.810621 6.414193 3.432377 2.811271 33 H 2.131968 8.456088 7.059559 5.047873 5.986079 34 H 1.081599 9.352272 8.338662 7.122722 8.175374 26 27 28 29 30 26 H 0.000000 27 H 6.623533 0.000000 28 H 5.016895 1.795458 0.000000 29 H 5.284083 5.122679 4.579151 0.000000 30 H 6.690375 2.517266 3.049267 3.171382 0.000000 31 H 4.497032 4.825416 4.352028 2.855611 3.958702 32 H 4.959008 2.703316 2.531387 3.952458 3.041272 33 H 4.774119 6.758856 5.765991 2.117619 5.078260 34 H 4.220420 8.447750 7.075117 4.487098 7.231869 31 32 33 34 31 H 0.000000 32 H 2.368924 0.000000 33 H 4.115838 5.505734 0.000000 34 H 5.673748 7.059588 2.489268 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.962251 -1.092989 0.081613 2 8 0 -2.672294 -0.248153 0.535791 3 8 0 -4.356809 -1.772829 1.483989 4 8 0 -3.275102 -2.261895 -0.816028 5 8 0 1.409094 3.476489 0.752320 6 8 0 -0.727799 3.525560 -0.872090 7 8 0 0.109215 0.479910 0.847713 8 8 0 -5.080982 -0.403511 -0.586193 9 8 0 1.605005 -0.030783 -1.710333 10 8 0 4.910226 -2.941918 -0.481636 11 7 0 2.387595 0.097584 0.455135 12 7 0 3.259395 -1.463474 -1.046986 13 6 0 -1.911153 0.473682 -0.457159 14 6 0 1.381067 1.097672 0.820750 15 6 0 -0.877290 1.323642 0.246496 16 6 0 1.298673 2.334267 -0.099423 17 6 0 -0.119373 2.259883 -0.720961 18 6 0 2.355579 -0.442600 -0.838573 19 6 0 4.174681 -2.035263 -0.132877 20 6 0 3.231023 -0.421333 1.420322 21 6 0 4.104065 -1.422995 1.185871 22 1 0 -3.893051 -2.544563 -1.510586 23 1 0 -3.575570 -2.072224 1.978461 24 1 0 1.453225 4.253079 0.170935 25 1 0 -0.743564 3.927562 0.013570 26 1 0 3.256069 -1.856963 -1.981860 27 1 0 -2.582198 1.123072 -1.030430 28 1 0 -1.414094 -0.237211 -1.124416 29 1 0 1.661014 1.446569 1.821297 30 1 0 -1.371742 1.924013 1.026246 31 1 0 2.084851 2.337063 -0.858610 32 1 0 -0.061710 1.819127 -1.716407 33 1 0 3.145021 0.048706 2.394017 34 1 0 4.758526 -1.796850 1.961609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3879131 0.1564003 0.1256068 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1982.2399145807 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -1478.73200016 A.U. after 8 cycles Convg = 0.9664D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000204165 RMS 0.000026479 Step number 32 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.13D+00 RLast= 2.47D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00076 0.00241 0.00253 0.00359 0.00365 Eigenvalues --- 0.00767 0.01200 0.01533 0.02191 0.02504 Eigenvalues --- 0.02613 0.02630 0.02702 0.02740 0.02803 Eigenvalues --- 0.03231 0.03331 0.03622 0.03957 0.04326 Eigenvalues --- 0.04489 0.05196 0.05234 0.05431 0.05485 Eigenvalues --- 0.05839 0.05914 0.06139 0.06326 0.06730 Eigenvalues --- 0.07422 0.07911 0.08767 0.11578 0.11906 Eigenvalues --- 0.13798 0.14176 0.14332 0.14420 0.15269 Eigenvalues --- 0.15622 0.15873 0.16003 0.16037 0.16282 Eigenvalues --- 0.16953 0.17519 0.18425 0.19261 0.20228 Eigenvalues --- 0.21127 0.21367 0.21844 0.21904 0.22423 Eigenvalues --- 0.22737 0.23273 0.24569 0.24811 0.25166 Eigenvalues --- 0.25922 0.27562 0.28339 0.32670 0.33705 Eigenvalues --- 0.33924 0.34051 0.34236 0.34307 0.34932 Eigenvalues --- 0.36613 0.37561 0.38828 0.41547 0.43911 Eigenvalues --- 0.44762 0.45324 0.47958 0.48470 0.50412 Eigenvalues --- 0.51167 0.51776 0.52002 0.53073 0.57204 Eigenvalues --- 0.59977 0.60793 0.60926 0.65620 0.75976 Eigenvalues --- 0.77142 0.85896 0.93930 0.96029 0.98432 Eigenvalues --- 1.021231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.395 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.34962 0.08256 -0.64226 -0.04211 0.31495 DIIS coeff's: -0.00287 -0.13237 0.00642 0.03657 0.02183 DIIS coeff's: 0.00766 Cosine: 0.856 > 0.500 Length: 1.257 GDIIS step was calculated using 11 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00264769 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03771 0.00020 -0.00019 0.00013 -0.00005 3.03766 R2 3.03801 0.00004 -0.00002 0.00006 0.00004 3.03805 R3 3.07293 -0.00009 0.00020 -0.00004 0.00016 3.07309 R4 2.78560 -0.00005 0.00008 -0.00007 0.00000 2.78561 R5 2.72955 -0.00005 -0.00006 -0.00005 -0.00011 2.72944 R6 1.83651 -0.00003 0.00005 -0.00002 0.00002 1.83654 R7 1.83622 -0.00004 0.00005 -0.00005 0.00001 1.83623 R8 2.70061 -0.00005 -0.00004 0.00001 -0.00003 2.70058 R9 1.83513 0.00001 -0.00002 -0.00006 -0.00008 1.83504 R10 2.66911 0.00004 -0.00007 -0.00003 -0.00010 2.66901 R11 1.83824 -0.00000 -0.00003 0.00009 0.00005 1.83829 R12 2.67245 -0.00002 -0.00006 0.00003 -0.00003 2.67242 R13 2.70339 0.00002 0.00009 0.00004 0.00014 2.70353 R14 2.30896 0.00001 -0.00002 0.00000 -0.00002 2.30895 R15 2.30259 0.00002 -0.00006 0.00003 -0.00003 2.30256 R16 2.76892 0.00006 -0.00012 0.00002 -0.00010 2.76881 R17 2.65000 -0.00005 -0.00009 -0.00003 -0.00012 2.64988 R18 2.61318 0.00002 0.00000 0.00008 0.00008 2.61326 R19 2.60652 0.00004 0.00018 0.00004 0.00022 2.60674 R20 2.67267 -0.00010 0.00000 -0.00014 -0.00013 2.67254 R21 1.91678 -0.00000 -0.00007 0.00002 -0.00005 1.91673 R22 2.85745 0.00000 -0.00004 -0.00002 -0.00006 2.85739 R23 2.07065 0.00000 0.00000 0.00001 0.00001 2.07066 R24 2.06808 -0.00000 0.00002 -0.00002 0.00000 2.06808 R25 2.91697 0.00004 0.00021 0.00009 0.00029 2.91726 R26 2.07112 -0.00001 0.00003 -0.00001 0.00002 2.07114 R27 2.91959 -0.00002 0.00004 -0.00007 -0.00003 2.91955 R28 2.08122 0.00000 -0.00002 0.00004 0.00002 2.08124 R29 2.92919 -0.00002 -0.00019 0.00008 -0.00012 2.92908 R30 2.06530 -0.00000 0.00006 -0.00010 -0.00004 2.06526 R31 2.06015 0.00000 -0.00002 0.00008 0.00005 2.06021 R32 2.75080 -0.00000 0.00029 -0.00002 0.00027 2.75108 R33 2.54973 -0.00001 -0.00007 0.00000 -0.00007 2.54966 R34 2.04965 -0.00001 -0.00003 0.00001 -0.00002 2.04962 R35 2.04393 -0.00000 -0.00007 0.00002 -0.00005 2.04388 A1 1.74440 -0.00000 0.00025 0.00007 0.00032 1.74472 A2 1.76671 -0.00001 -0.00040 -0.00015 -0.00055 1.76616 A3 2.08426 -0.00001 0.00012 -0.00004 0.00008 2.08434 A4 1.85590 -0.00001 -0.00000 0.00004 0.00004 1.85594 A5 1.98966 -0.00000 -0.00031 -0.00010 -0.00041 1.98925 A6 1.98979 0.00003 0.00031 0.00018 0.00049 1.99028 A7 2.08436 -0.00002 0.00019 -0.00005 0.00014 2.08450 A8 1.95716 -0.00001 0.00017 -0.00005 0.00011 1.95727 A9 1.91235 0.00001 0.00045 -0.00002 0.00043 1.91278 A10 1.86070 -0.00001 0.00059 -0.00013 0.00046 1.86116 A11 1.85447 0.00003 -0.00031 0.00010 -0.00021 1.85426 A12 1.93321 0.00000 -0.00023 -0.00014 -0.00036 1.93284 A13 2.06853 0.00004 -0.00009 0.00011 0.00003 2.06856 A14 2.09549 -0.00002 -0.00014 -0.00010 -0.00023 2.09526 A15 2.10981 -0.00002 -0.00008 0.00000 -0.00007 2.10975 A16 2.24673 0.00001 -0.00008 0.00002 -0.00006 2.24667 A17 2.00892 -0.00001 -0.00014 -0.00004 -0.00019 2.00873 A18 2.02750 0.00001 0.00020 0.00001 0.00021 2.02771 A19 1.89790 0.00000 -0.00008 0.00008 -0.00000 1.89790 A20 1.91040 0.00001 0.00006 -0.00001 0.00005 1.91046 A21 1.91119 0.00000 0.00007 -0.00007 0.00001 1.91119 A22 1.90610 -0.00001 0.00009 -0.00011 -0.00001 1.90608 A23 1.91593 0.00000 -0.00005 0.00009 0.00004 1.91597 A24 1.92212 0.00000 -0.00010 0.00001 -0.00009 1.92203 A25 1.90117 -0.00001 0.00017 -0.00012 0.00005 1.90121 A26 1.88947 -0.00000 0.00001 -0.00003 -0.00002 1.88945 A27 1.92983 -0.00000 -0.00005 0.00010 0.00004 1.92988 A28 2.02051 0.00002 -0.00001 0.00007 0.00006 2.02057 A29 1.84379 -0.00001 0.00000 0.00003 0.00003 1.84382 A30 1.87845 -0.00001 -0.00013 -0.00003 -0.00016 1.87828 A31 1.91297 -0.00000 -0.00022 0.00010 -0.00012 1.91285 A32 1.85697 -0.00000 -0.00024 -0.00017 -0.00041 1.85656 A33 1.91087 0.00000 0.00010 0.00003 0.00012 1.91099 A34 1.96562 0.00000 0.00017 0.00005 0.00022 1.96584 A35 1.90596 0.00000 0.00018 -0.00005 0.00013 1.90609 A36 1.91054 -0.00000 0.00000 0.00004 0.00004 1.91059 A37 1.85551 0.00004 -0.00005 0.00021 0.00016 1.85567 A38 1.92626 -0.00003 0.00026 -0.00004 0.00022 1.92647 A39 1.93519 -0.00001 0.00007 -0.00007 0.00000 1.93519 A40 1.82288 -0.00001 -0.00015 -0.00010 -0.00024 1.82264 A41 1.95816 -0.00000 -0.00012 0.00001 -0.00011 1.95805 A42 1.96023 0.00001 -0.00002 -0.00000 -0.00002 1.96021 A43 1.98091 -0.00001 0.00008 0.00004 0.00011 1.98102 A44 1.97575 0.00000 0.00032 -0.00011 0.00020 1.97596 A45 1.86228 0.00001 -0.00003 0.00017 0.00015 1.86242 A46 1.79957 0.00001 -0.00006 -0.00002 -0.00007 1.79950 A47 1.93128 -0.00000 -0.00027 -0.00001 -0.00028 1.93100 A48 1.91468 -0.00001 -0.00006 -0.00009 -0.00015 1.91453 A49 2.14410 0.00002 0.00008 0.00004 0.00012 2.14422 A50 2.14620 -0.00003 -0.00017 -0.00002 -0.00019 2.14601 A51 1.99275 0.00001 0.00009 -0.00002 0.00007 1.99281 A52 2.10191 0.00001 0.00016 0.00000 0.00016 2.10207 A53 2.21625 -0.00001 -0.00011 -0.00003 -0.00014 2.21611 A54 1.96502 0.00001 -0.00005 0.00003 -0.00002 1.96500 A55 2.15550 -0.00000 0.00007 -0.00004 0.00003 2.15553 A56 1.99941 -0.00000 0.00007 -0.00005 0.00003 1.99943 A57 2.12824 0.00001 -0.00015 0.00009 -0.00006 2.12818 A58 2.09562 -0.00000 -0.00002 0.00001 -0.00001 2.09561 A59 2.06578 0.00000 -0.00023 0.00005 -0.00017 2.06561 A60 2.12175 0.00000 0.00024 -0.00006 0.00018 2.12194 D1 3.06613 -0.00004 -0.00031 -0.00072 -0.00103 3.06510 D2 1.16334 -0.00003 -0.00027 -0.00074 -0.00101 1.16233 D3 -1.03616 -0.00006 -0.00043 -0.00082 -0.00125 -1.03741 D4 -0.70980 -0.00006 -0.00287 -0.00216 -0.00503 -0.71483 D5 1.12126 -0.00007 -0.00321 -0.00229 -0.00550 1.11577 D6 -2.95440 -0.00005 -0.00302 -0.00210 -0.00512 -2.95952 D7 -2.61711 -0.00002 -0.00383 -0.00204 -0.00588 -2.62298 D8 1.85119 -0.00002 -0.00396 -0.00207 -0.00604 1.84515 D9 -0.35625 -0.00002 -0.00378 -0.00210 -0.00588 -0.36213 D10 3.01034 -0.00003 0.00012 -0.00088 -0.00076 3.00958 D11 0.92929 -0.00002 0.00002 -0.00080 -0.00078 0.92852 D12 -1.17940 -0.00003 0.00006 -0.00076 -0.00070 -1.18010 D13 3.03860 -0.00001 -0.00531 -0.00017 -0.00548 3.03311 D14 -1.27766 -0.00001 -0.00539 -0.00019 -0.00558 -1.28324 D15 0.90579 -0.00003 -0.00518 -0.00027 -0.00545 0.90034 D16 1.04847 -0.00002 0.00237 -0.00078 0.00159 1.05007 D17 -0.99515 -0.00004 0.00217 -0.00071 0.00146 -0.99369 D18 -3.10296 -0.00003 0.00207 -0.00065 0.00142 -3.10154 D19 -2.40701 -0.00002 -0.00104 -0.00109 -0.00213 -2.40913 D20 -0.19636 0.00001 -0.00093 -0.00110 -0.00204 -0.19840 D21 1.85740 -0.00000 -0.00112 -0.00110 -0.00222 1.85518 D22 2.55302 -0.00000 0.00121 0.00120 0.00241 2.55543 D23 0.42311 -0.00000 0.00128 0.00118 0.00246 0.42557 D24 -1.63992 -0.00000 0.00136 0.00122 0.00258 -1.63734 D25 1.16763 0.00001 -0.00052 0.00058 0.00006 1.16769 D26 -0.96570 -0.00000 -0.00066 0.00066 0.00001 -0.96570 D27 -3.04210 -0.00000 -0.00049 0.00064 0.00015 -3.04194 D28 -1.82869 -0.00000 0.00161 0.00045 0.00206 -1.82663 D29 2.32116 -0.00001 0.00147 0.00054 0.00201 2.32317 D30 0.24477 -0.00001 0.00164 0.00052 0.00215 0.24692 D31 0.11904 -0.00001 0.00080 -0.00025 0.00054 0.11958 D32 -3.03999 -0.00001 0.00059 -0.00035 0.00024 -3.03975 D33 3.11412 -0.00000 -0.00136 -0.00014 -0.00149 3.11263 D34 -0.04491 -0.00000 -0.00156 -0.00023 -0.00179 -0.04670 D35 3.04091 0.00001 -0.00100 0.00009 -0.00092 3.03999 D36 -0.10976 0.00001 -0.00115 0.00006 -0.00109 -0.11085 D37 0.04807 -0.00000 0.00117 -0.00005 0.00112 0.04919 D38 -3.10259 -0.00000 0.00102 -0.00007 0.00095 -3.10164 D39 -3.13709 0.00002 0.00107 0.00061 0.00168 -3.13540 D40 0.02197 0.00002 0.00127 0.00071 0.00198 0.02395 D41 -0.00497 -0.00002 -0.00082 -0.00062 -0.00143 -0.00641 D42 -3.12910 -0.00002 -0.00062 -0.00052 -0.00114 -3.13024 D43 3.14014 -0.00001 -0.00035 -0.00058 -0.00094 3.13921 D44 0.00116 -0.00002 -0.00044 -0.00080 -0.00124 -0.00007 D45 0.00811 0.00003 0.00155 0.00066 0.00221 0.01032 D46 -3.13086 0.00001 0.00147 0.00044 0.00191 -3.12895 D47 1.19419 -0.00000 0.00055 0.00028 0.00082 1.19501 D48 -3.02544 -0.00000 0.00020 0.00017 0.00037 -3.02507 D49 -0.89906 0.00000 0.00045 0.00021 0.00066 -0.89840 D50 -3.00526 0.00000 0.00063 0.00025 0.00088 -3.00438 D51 -0.94171 -0.00000 0.00029 0.00014 0.00043 -0.94128 D52 1.18467 0.00000 0.00053 0.00019 0.00072 1.18539 D53 -0.89631 -0.00000 0.00053 0.00026 0.00079 -0.89552 D54 1.16724 -0.00000 0.00019 0.00014 0.00034 1.16758 D55 -2.98956 -0.00000 0.00044 0.00019 0.00063 -2.98893 D56 1.92868 -0.00002 0.00038 0.00058 0.00096 1.92963 D57 -0.10870 -0.00000 0.00018 0.00058 0.00076 -0.10794 D58 -2.23634 -0.00000 0.00037 0.00063 0.00100 -2.23534 D59 -2.21498 -0.00002 0.00061 0.00044 0.00105 -2.21394 D60 2.03083 0.00001 0.00041 0.00044 0.00084 2.03167 D61 -0.09681 0.00000 0.00059 0.00049 0.00109 -0.09572 D62 -0.15772 -0.00002 0.00051 0.00049 0.00101 -0.15672 D63 -2.19510 0.00000 0.00031 0.00049 0.00080 -2.19429 D64 1.96045 0.00000 0.00050 0.00055 0.00105 1.96150 D65 -2.60911 -0.00001 -0.00153 -0.00064 -0.00218 -2.61129 D66 -0.46511 0.00000 -0.00114 -0.00077 -0.00191 -0.46702 D67 1.58110 -0.00001 -0.00136 -0.00089 -0.00225 1.57886 D68 1.57791 -0.00000 -0.00120 -0.00069 -0.00189 1.57602 D69 -2.56127 0.00000 -0.00081 -0.00082 -0.00163 -2.56290 D70 -0.51506 -0.00001 -0.00103 -0.00093 -0.00196 -0.51702 D71 -0.54587 -0.00001 -0.00155 -0.00068 -0.00224 -0.54811 D72 1.59813 0.00000 -0.00116 -0.00081 -0.00197 1.59616 D73 -2.63884 -0.00001 -0.00138 -0.00093 -0.00230 -2.64115 D74 0.49977 -0.00003 0.00082 -0.00007 0.00075 0.50052 D75 -1.64766 -0.00003 0.00058 -0.00004 0.00054 -1.64712 D76 2.57763 -0.00003 0.00095 0.00002 0.00096 2.57859 D77 2.48756 0.00000 0.00080 0.00010 0.00090 2.48846 D78 0.34012 0.00000 0.00056 0.00013 0.00069 0.34082 D79 -1.71778 0.00000 0.00093 0.00019 0.00112 -1.71666 D80 -1.66936 -0.00000 0.00054 0.00006 0.00060 -1.66875 D81 2.46640 -0.00000 0.00031 0.00008 0.00039 2.46679 D82 0.40850 -0.00000 0.00068 0.00014 0.00082 0.40931 D83 -3.14095 0.00001 -0.00023 0.00020 -0.00003 -3.14098 D84 -0.00768 0.00000 -0.00078 0.00021 -0.00057 -0.00825 D85 -0.00218 0.00002 -0.00014 0.00043 0.00030 -0.00189 D86 3.13109 0.00001 -0.00069 0.00045 -0.00024 3.13084 D87 -0.02217 -0.00001 -0.00025 -0.00007 -0.00031 -0.02249 D88 3.12802 -0.00000 0.00033 -0.00008 0.00024 3.12826 D89 3.12914 -0.00001 -0.00009 -0.00004 -0.00013 3.12901 D90 -0.00385 -0.00000 0.00048 -0.00006 0.00043 -0.00342 Item Value Threshold Converged? Maximum Force 0.000204 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.012121 0.010000 NO RMS Displacement 0.002646 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607460 0.000000 3 O 1.607667 2.462300 0.000000 4 O 1.626208 2.498672 2.588432 0.000000 5 O 7.083103 5.529019 7.831223 7.571322 0.000000 6 O 5.717252 4.471846 6.840283 6.321013 2.685330 7 O 4.431923 2.892436 5.042975 4.662549 3.268465 8 O 1.474080 2.661762 2.585240 2.601951 7.677703 9 O 5.951013 4.841310 6.990053 5.446727 4.289819 10 O 9.085760 8.113766 9.548390 8.227516 7.414893 11 N 6.474384 5.074359 7.076449 6.269023 3.530043 12 N 7.325443 6.262945 8.037016 6.595309 5.573333 13 C 2.636653 1.444358 3.846799 3.076573 4.637016 14 C 5.822752 4.280691 6.450467 5.971574 2.380218 15 C 3.922192 2.403316 4.819688 4.441600 3.180598 16 C 6.281861 4.779389 7.167001 6.524165 1.429085 17 C 5.162760 3.793035 6.251784 5.514096 2.446931 18 C 6.423158 5.219978 7.230804 5.923763 4.334011 19 C 8.198646 7.110437 8.690185 7.490787 6.230138 20 C 7.348515 5.971657 7.707237 7.124295 4.354635 21 C 8.150110 6.908576 8.473596 7.695568 5.609026 22 H 2.156057 3.310311 3.124738 0.971690 8.338558 23 H 2.169543 2.497290 0.971854 2.814728 7.561954 24 H 7.612927 6.119352 8.475862 8.112494 0.971062 25 H 5.963295 4.629098 6.907846 6.736815 2.319676 26 H 7.553476 6.643431 8.370723 6.655247 6.271453 27 H 2.837442 2.083603 4.226268 3.459966 4.963915 28 H 2.946570 2.083095 4.221520 2.766245 5.029063 29 H 6.409785 4.826033 6.832076 6.713851 2.308052 30 H 4.086806 2.578591 4.773784 4.952774 3.194982 31 H 7.016660 5.591531 7.993038 7.063990 2.085645 32 H 5.189905 4.020396 6.449835 5.271013 3.317579 33 H 7.559430 6.112207 7.770768 7.541208 4.179159 34 H 8.949260 7.722472 9.126376 8.515539 6.364027 6 7 8 9 10 6 O 0.000000 7 O 3.596761 0.000000 8 O 5.869585 5.457162 0.000000 9 O 4.335651 3.007394 6.798023 0.000000 10 O 8.589593 6.042875 10.315512 4.572633 0.000000 11 N 4.818839 2.343335 7.560775 2.306129 4.059613 12 N 6.389572 4.158182 8.427832 2.286818 2.287096 13 C 3.298643 2.405054 3.292196 3.771869 7.631677 14 C 3.634488 1.414184 6.782316 2.780381 5.519853 15 C 2.474308 1.430644 4.620384 3.441382 7.227130 16 C 2.474494 2.398123 6.959803 2.877946 6.406004 17 C 1.412379 2.383229 5.633295 3.034266 7.240482 18 C 5.025873 2.956485 7.447358 1.221842 3.591788 19 C 7.450714 4.879379 9.414752 3.620621 1.218462 20 C 6.042398 3.298275 8.551949 3.549275 3.576397 21 C 7.216511 4.436609 9.412176 4.070777 2.395364 22 H 6.876768 5.545334 2.619257 6.059455 8.881705 23 H 6.899938 4.625556 3.410194 6.684500 8.879475 24 H 2.529792 4.064228 8.062087 4.680668 8.007250 25 H 0.972781 3.649488 6.157315 4.915412 8.911054 26 H 6.788349 4.833850 8.585821 2.476566 2.483034 27 H 3.037661 3.344286 2.962335 4.401155 8.544879 28 H 3.832396 2.592663 3.711466 3.088694 6.912515 29 H 4.157294 2.071347 7.392760 3.828663 5.926231 30 H 2.566537 2.076341 4.665844 4.493175 8.087436 31 H 3.053261 3.203381 7.678377 2.560655 6.000447 32 H 2.017126 2.896240 5.606483 2.490612 6.994197 33 H 6.144853 3.432753 8.759538 4.384484 4.508758 34 H 8.152794 5.293788 10.259932 5.152288 2.702345 11 12 13 14 15 11 N 0.000000 12 N 2.335326 0.000000 13 C 4.412630 5.557156 0.000000 14 C 1.465194 3.684615 3.586678 0.000000 15 C 3.494322 5.154672 1.512064 2.340908 0.000000 16 C 2.548865 4.378091 3.727768 1.543746 2.423886 17 C 3.513621 5.039334 2.543878 2.445028 1.544961 18 C 1.402258 1.379429 4.384509 2.464769 3.841975 19 C 2.844109 1.414245 6.593307 4.304468 6.079161 20 C 1.382879 2.678578 5.547375 2.467460 4.614707 21 C 2.406768 2.387674 6.518644 3.728322 5.765078 22 H 7.098269 7.259709 3.763529 6.824059 5.212275 23 H 6.529187 7.503591 3.898412 5.999044 4.673276 24 H 4.267233 6.115735 5.101877 3.222563 3.746966 25 H 4.966757 6.798246 3.675941 3.629845 2.618335 26 H 3.242417 1.014287 5.874319 4.483185 5.673171 27 H 5.289265 6.392817 1.095748 4.374526 2.139472 28 H 4.133538 4.837847 1.094380 3.658845 2.145655 29 H 2.052810 4.387588 4.346483 1.096000 2.988491 30 H 4.217659 6.101574 2.143649 2.880113 1.101343 31 H 2.613993 3.982301 4.428264 2.202691 3.319996 32 H 3.698130 4.717789 2.611306 3.005736 2.182388 33 H 2.082195 3.760405 5.819282 2.585755 4.733116 34 H 3.388237 3.377839 7.449300 4.591915 6.665557 16 17 18 19 20 16 C 0.000000 17 C 1.550001 0.000000 18 C 3.061863 3.667176 0.000000 19 C 5.231854 6.102554 2.518680 0.000000 20 C 3.693535 4.795865 2.422635 2.430660 0.000000 21 C 4.862806 5.919519 2.848963 1.455807 1.349222 22 H 7.266750 6.163093 6.636451 8.209060 7.995205 23 H 6.894393 6.166999 6.769561 8.034576 7.026727 24 H 1.944186 2.694131 4.885647 6.857019 5.153559 25 H 2.592033 1.926045 5.425108 7.731144 6.057299 26 H 4.994406 5.471883 2.029353 2.072338 3.692779 27 H 4.170833 2.730137 5.187272 7.515089 6.495422 28 H 3.877174 2.841959 3.791185 5.957878 5.301378 29 H 2.146753 3.207943 3.335547 4.718181 2.472825 30 H 2.925725 2.175791 4.793482 6.911864 5.178706 31 H 1.092887 2.209777 2.792481 4.901107 3.758475 32 H 2.174863 1.090214 3.424999 5.942540 5.069270 33 H 3.854418 5.024638 3.363596 3.433482 1.084614 34 H 5.770341 6.888448 3.930484 2.187368 2.125683 21 22 23 24 25 21 C 0.000000 22 H 8.519355 0.000000 23 H 7.747827 3.530016 0.000000 24 H 6.344760 8.815945 8.286295 0.000000 25 H 7.314704 7.358951 6.923715 2.230247 0.000000 26 H 3.307975 7.209557 7.903254 6.722864 7.310501 27 H 7.491073 3.926429 4.502039 5.249626 3.511313 28 H 6.100910 3.411475 4.203295 5.486245 4.369082 29 H 3.821848 7.609994 6.312835 3.261948 3.899267 30 H 6.417793 5.725288 4.665779 3.762257 2.332381 31 H 4.733843 7.750507 7.718409 2.263498 3.358959 32 H 6.023882 5.814401 6.415943 3.435252 2.811241 33 H 2.131893 8.458243 7.058719 5.047116 5.986186 34 H 1.081573 9.356352 8.337063 7.121556 8.175655 26 27 28 29 30 26 H 0.000000 27 H 6.628028 0.000000 28 H 5.022447 1.795409 0.000000 29 H 5.284037 5.121635 4.579444 0.000000 30 H 6.691237 2.517628 3.049307 3.168523 0.000000 31 H 4.497017 4.826028 4.353937 2.855911 3.957750 32 H 4.959482 2.704292 2.531749 3.951572 3.041553 33 H 4.774115 6.757894 5.766319 2.117687 5.074969 34 H 4.220437 8.447988 7.076503 4.487202 7.229304 31 32 33 34 31 H 0.000000 32 H 2.368835 0.000000 33 H 4.117555 5.505182 0.000000 34 H 5.675783 7.059461 2.489328 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.964172 -1.092549 0.081374 2 8 0 -2.672992 -0.249468 0.535242 3 8 0 -4.357344 -1.775273 1.482765 4 8 0 -3.278332 -2.259760 -0.819622 5 8 0 1.407004 3.475503 0.754960 6 8 0 -0.729315 3.524274 -0.871311 7 8 0 0.109503 0.476974 0.845380 8 8 0 -5.083705 -0.401053 -0.583000 9 8 0 1.609588 -0.028344 -1.711732 10 8 0 4.914064 -2.939563 -0.481199 11 7 0 2.388820 0.098032 0.455077 12 7 0 3.264365 -1.460301 -1.047842 13 6 0 -1.912122 0.472929 -0.457425 14 6 0 1.380603 1.096338 0.820693 15 6 0 -0.877546 1.321801 0.246427 16 6 0 1.297703 2.334147 -0.098061 17 6 0 -0.119958 2.259096 -0.720239 18 6 0 2.359138 -0.440550 -0.839287 19 6 0 4.177463 -2.033699 -0.132662 20 6 0 3.230019 -0.422626 1.421334 21 6 0 4.103790 -1.423657 1.187110 22 1 0 -3.898925 -2.544871 -1.510821 23 1 0 -3.575989 -2.080388 1.973570 24 1 0 1.455922 4.252592 0.174701 25 1 0 -0.744510 3.926432 0.014319 26 1 0 3.261824 -1.853154 -1.982957 27 1 0 -2.583170 1.123131 -1.029784 28 1 0 -1.415764 -0.237556 -1.125637 29 1 0 1.658926 1.444463 1.821973 30 1 0 -1.371097 1.921221 1.027491 31 1 0 2.084165 2.338304 -0.856916 32 1 0 -0.061437 1.818494 -1.715734 33 1 0 3.141711 0.045604 2.395680 34 1 0 4.756323 -1.799152 1.963642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3881565 0.1562431 0.1255378 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1982.0451646585 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -1478.73200167 A.U. after 9 cycles Convg = 0.3307D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000178680 RMS 0.000026414 Step number 33 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 2.06D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00075 0.00218 0.00259 0.00361 0.00366 Eigenvalues --- 0.00634 0.01133 0.01300 0.02040 0.02463 Eigenvalues --- 0.02599 0.02616 0.02690 0.02770 0.02855 Eigenvalues --- 0.03218 0.03369 0.03662 0.03826 0.04326 Eigenvalues --- 0.04488 0.05194 0.05225 0.05425 0.05490 Eigenvalues --- 0.05839 0.05913 0.06149 0.06325 0.06714 Eigenvalues --- 0.07593 0.07930 0.08767 0.11582 0.11917 Eigenvalues --- 0.13832 0.14196 0.14253 0.14406 0.15181 Eigenvalues --- 0.15691 0.15925 0.16007 0.16093 0.16444 Eigenvalues --- 0.16952 0.17582 0.18598 0.19313 0.20299 Eigenvalues --- 0.21063 0.21668 0.21889 0.21948 0.22449 Eigenvalues --- 0.22819 0.23313 0.24567 0.24726 0.25162 Eigenvalues --- 0.25855 0.27771 0.28371 0.32979 0.33727 Eigenvalues --- 0.33923 0.34016 0.34235 0.34309 0.34923 Eigenvalues --- 0.36653 0.37591 0.38788 0.41589 0.43527 Eigenvalues --- 0.44770 0.45477 0.47824 0.48476 0.50982 Eigenvalues --- 0.51151 0.51806 0.52026 0.53474 0.57224 Eigenvalues --- 0.60082 0.60782 0.60970 0.64042 0.75829 Eigenvalues --- 0.77141 0.84685 0.94028 0.96081 0.98811 Eigenvalues --- 1.025471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.377 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.23767 -0.87420 -0.97032 0.49162 0.48816 DIIS coeff's: -0.35121 -0.13791 0.12690 0.07369 -0.05016 DIIS coeff's: -0.00343 -0.03717 0.00636 Cosine: 0.891 > 0.500 Length: 1.374 GDIIS step was calculated using 13 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00717146 RMS(Int)= 0.00002662 Iteration 2 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03766 0.00018 0.00015 0.00005 0.00019 3.03785 R2 3.03805 0.00004 -0.00003 0.00004 0.00001 3.03806 R3 3.07309 -0.00014 0.00001 -0.00003 -0.00002 3.07306 R4 2.78561 -0.00008 -0.00005 -0.00004 -0.00010 2.78551 R5 2.72944 -0.00001 -0.00020 0.00002 -0.00019 2.72925 R6 1.83654 -0.00004 -0.00001 -0.00003 -0.00003 1.83650 R7 1.83623 -0.00004 -0.00004 -0.00001 -0.00004 1.83618 R8 2.70058 -0.00003 0.00007 -0.00016 -0.00009 2.70049 R9 1.83504 0.00002 -0.00014 0.00012 -0.00002 1.83502 R10 2.66901 0.00003 -0.00012 0.00007 -0.00005 2.66896 R11 1.83829 -0.00002 0.00011 -0.00014 -0.00003 1.83826 R12 2.67242 0.00000 0.00003 0.00002 0.00005 2.67247 R13 2.70353 0.00001 0.00015 -0.00009 0.00006 2.70359 R14 2.30895 -0.00001 -0.00003 -0.00002 -0.00005 2.30890 R15 2.30256 0.00004 -0.00000 0.00004 0.00004 2.30260 R16 2.76881 0.00006 -0.00011 0.00003 -0.00008 2.76873 R17 2.64988 -0.00001 -0.00011 -0.00006 -0.00016 2.64972 R18 2.61326 0.00002 0.00020 -0.00001 0.00019 2.61345 R19 2.60674 -0.00001 0.00030 -0.00007 0.00023 2.60697 R20 2.67254 -0.00009 -0.00027 -0.00008 -0.00035 2.67219 R21 1.91673 0.00002 -0.00000 -0.00001 -0.00001 1.91672 R22 2.85739 0.00000 -0.00008 -0.00000 -0.00008 2.85731 R23 2.07066 0.00000 0.00001 0.00002 0.00004 2.07070 R24 2.06808 -0.00000 -0.00001 0.00000 -0.00001 2.06807 R25 2.91726 -0.00000 0.00033 -0.00018 0.00015 2.91740 R26 2.07114 -0.00000 0.00002 0.00001 0.00003 2.07117 R27 2.91955 -0.00003 -0.00015 -0.00004 -0.00019 2.91936 R28 2.08124 -0.00000 0.00004 -0.00001 0.00003 2.08127 R29 2.92908 -0.00002 -0.00002 -0.00005 -0.00007 2.92901 R30 2.06526 -0.00000 -0.00015 0.00012 -0.00004 2.06522 R31 2.06021 -0.00000 0.00012 -0.00009 0.00003 2.06024 R32 2.75108 -0.00007 0.00027 -0.00013 0.00014 2.75122 R33 2.54966 0.00000 -0.00010 0.00003 -0.00006 2.54960 R34 2.04962 0.00000 0.00001 -0.00003 -0.00002 2.04960 R35 2.04388 0.00002 0.00001 -0.00001 -0.00001 2.04387 A1 1.74472 -0.00001 0.00025 -0.00001 0.00024 1.74496 A2 1.76616 0.00001 -0.00046 -0.00001 -0.00047 1.76568 A3 2.08434 -0.00001 -0.00003 0.00010 0.00007 2.08441 A4 1.85594 -0.00001 0.00010 -0.00006 0.00004 1.85598 A5 1.98925 0.00000 -0.00033 -0.00010 -0.00043 1.98882 A6 1.99028 0.00001 0.00045 0.00007 0.00052 1.99080 A7 2.08450 -0.00003 0.00026 -0.00006 0.00020 2.08470 A8 1.95727 -0.00002 -0.00001 -0.00002 -0.00003 1.95724 A9 1.91278 -0.00001 0.00029 0.00010 0.00039 1.91317 A10 1.86116 -0.00003 0.00027 -0.00025 0.00002 1.86118 A11 1.85426 0.00004 -0.00009 -0.00008 -0.00017 1.85409 A12 1.93284 -0.00001 -0.00065 0.00001 -0.00062 1.93222 A13 2.06856 0.00003 0.00014 -0.00008 0.00005 2.06861 A14 2.09526 -0.00001 -0.00031 0.00014 -0.00018 2.09508 A15 2.10975 -0.00002 -0.00003 -0.00001 -0.00005 2.10970 A16 2.24667 0.00002 -0.00001 0.00001 -0.00000 2.24667 A17 2.00873 -0.00001 -0.00026 0.00006 -0.00021 2.00852 A18 2.02771 -0.00001 0.00024 -0.00007 0.00016 2.02787 A19 1.89790 0.00001 0.00008 0.00002 0.00010 1.89800 A20 1.91046 0.00001 0.00022 0.00009 0.00031 1.91076 A21 1.91119 -0.00000 -0.00011 0.00005 -0.00006 1.91113 A22 1.90608 -0.00002 -0.00026 -0.00018 -0.00044 1.90564 A23 1.91597 0.00000 0.00013 0.00005 0.00018 1.91615 A24 1.92203 0.00001 -0.00006 -0.00003 -0.00009 1.92194 A25 1.90121 -0.00000 -0.00010 -0.00003 -0.00013 1.90108 A26 1.88945 -0.00001 -0.00004 -0.00003 -0.00007 1.88939 A27 1.92988 0.00000 0.00024 -0.00003 0.00021 1.93009 A28 2.02057 0.00002 0.00008 0.00002 0.00011 2.02068 A29 1.84382 -0.00001 0.00006 -0.00005 0.00002 1.84384 A30 1.87828 0.00000 -0.00024 0.00011 -0.00012 1.87816 A31 1.91285 0.00001 -0.00001 0.00001 -0.00001 1.91284 A32 1.85656 0.00000 -0.00058 0.00003 -0.00055 1.85601 A33 1.91099 -0.00001 0.00026 -0.00007 0.00019 1.91118 A34 1.96584 -0.00001 0.00028 -0.00002 0.00026 1.96610 A35 1.90609 -0.00000 0.00011 -0.00003 0.00007 1.90617 A36 1.91059 0.00001 -0.00005 0.00008 0.00003 1.91062 A37 1.85567 0.00003 0.00004 -0.00008 -0.00005 1.85562 A38 1.92647 -0.00006 0.00040 -0.00036 0.00004 1.92651 A39 1.93519 0.00001 -0.00003 0.00009 0.00006 1.93526 A40 1.82264 0.00001 -0.00035 0.00008 -0.00026 1.82237 A41 1.95805 0.00000 -0.00012 0.00024 0.00012 1.95817 A42 1.96021 0.00000 0.00006 0.00001 0.00007 1.96028 A43 1.98102 0.00001 0.00017 -0.00006 0.00012 1.98114 A44 1.97596 -0.00002 0.00004 0.00014 0.00018 1.97613 A45 1.86242 0.00001 0.00030 -0.00026 0.00004 1.86247 A46 1.79950 0.00000 -0.00018 -0.00002 -0.00020 1.79929 A47 1.93100 0.00000 -0.00021 0.00016 -0.00005 1.93095 A48 1.91453 -0.00000 -0.00016 0.00006 -0.00010 1.91443 A49 2.14422 0.00001 0.00018 -0.00003 0.00015 2.14437 A50 2.14601 -0.00000 -0.00018 0.00002 -0.00016 2.14585 A51 1.99281 -0.00001 -0.00001 0.00001 0.00000 1.99281 A52 2.10207 -0.00001 0.00016 -0.00002 0.00015 2.10222 A53 2.21611 -0.00000 -0.00017 -0.00001 -0.00018 2.21593 A54 1.96500 0.00001 0.00001 0.00003 0.00003 1.96503 A55 2.15553 -0.00001 -0.00003 -0.00001 -0.00004 2.15550 A56 1.99943 -0.00001 -0.00006 0.00001 -0.00005 1.99938 A57 2.12818 0.00002 0.00008 0.00001 0.00009 2.12827 A58 2.09561 0.00000 0.00000 -0.00001 -0.00001 2.09560 A59 2.06561 0.00002 -0.00011 0.00006 -0.00006 2.06555 A60 2.12194 -0.00002 0.00011 -0.00005 0.00006 2.12200 D1 3.06510 -0.00004 -0.00380 -0.00076 -0.00456 3.06054 D2 1.16233 -0.00003 -0.00386 -0.00069 -0.00454 1.15778 D3 -1.03741 -0.00004 -0.00404 -0.00084 -0.00488 -1.04229 D4 -0.71483 -0.00006 -0.00466 -0.00210 -0.00676 -0.72159 D5 1.11577 -0.00006 -0.00504 -0.00213 -0.00717 1.10860 D6 -2.95952 -0.00005 -0.00461 -0.00215 -0.00676 -2.96628 D7 -2.62298 -0.00001 -0.00366 -0.00162 -0.00528 -2.62826 D8 1.84515 -0.00000 -0.00380 -0.00159 -0.00538 1.83977 D9 -0.36213 -0.00001 -0.00376 -0.00146 -0.00522 -0.36734 D10 3.00958 -0.00004 -0.00377 -0.00175 -0.00552 3.00406 D11 0.92852 -0.00002 -0.00363 -0.00160 -0.00523 0.92329 D12 -1.18010 -0.00003 -0.00363 -0.00164 -0.00527 -1.18537 D13 3.03311 0.00001 -0.00178 0.00168 -0.00009 3.03302 D14 -1.28324 0.00001 -0.00197 0.00157 -0.00041 -1.28364 D15 0.90034 -0.00002 -0.00163 0.00139 -0.00024 0.90010 D16 1.05007 -0.00001 0.00055 -0.00105 -0.00050 1.04957 D17 -0.99369 -0.00001 0.00064 -0.00108 -0.00044 -0.99413 D18 -3.10154 -0.00000 0.00060 -0.00106 -0.00046 -3.10200 D19 -2.40913 -0.00003 -0.00354 0.00002 -0.00352 -2.41265 D20 -0.19840 -0.00001 -0.00353 0.00001 -0.00352 -0.20192 D21 1.85518 -0.00001 -0.00370 0.00011 -0.00358 1.85160 D22 2.55543 -0.00000 0.00411 -0.00010 0.00401 2.55944 D23 0.42557 0.00001 0.00413 -0.00009 0.00404 0.42961 D24 -1.63734 -0.00000 0.00439 -0.00017 0.00421 -1.63313 D25 1.16769 0.00001 0.00031 0.00024 0.00055 1.16824 D26 -0.96570 0.00001 0.00038 0.00029 0.00066 -0.96503 D27 -3.04194 0.00000 0.00058 0.00016 0.00074 -3.04120 D28 -1.82663 -0.00001 0.00203 -0.00014 0.00189 -1.82474 D29 2.32317 -0.00001 0.00210 -0.00009 0.00201 2.32518 D30 0.24692 -0.00002 0.00230 -0.00022 0.00209 0.24901 D31 0.11958 -0.00001 0.00020 -0.00038 -0.00018 0.11940 D32 -3.03975 -0.00001 -0.00037 -0.00019 -0.00055 -3.04030 D33 3.11263 0.00001 -0.00156 0.00001 -0.00154 3.11109 D34 -0.04670 0.00001 -0.00213 0.00021 -0.00192 -0.04862 D35 3.03999 0.00001 -0.00069 -0.00003 -0.00071 3.03928 D36 -0.11085 0.00001 -0.00086 0.00018 -0.00067 -0.11152 D37 0.04919 -0.00001 0.00107 -0.00042 0.00066 0.04985 D38 -3.10164 -0.00001 0.00091 -0.00020 0.00070 -3.10095 D39 -3.13540 0.00001 0.00217 0.00054 0.00272 -3.13269 D40 0.02395 0.00001 0.00274 0.00034 0.00309 0.02704 D41 -0.00641 -0.00001 -0.00214 -0.00001 -0.00215 -0.00856 D42 -3.13024 -0.00001 -0.00158 -0.00021 -0.00178 -3.13202 D43 3.13921 -0.00002 -0.00181 -0.00072 -0.00253 3.13667 D44 -0.00007 -0.00002 -0.00195 -0.00064 -0.00258 -0.00266 D45 0.01032 -0.00000 0.00255 -0.00017 0.00238 0.01271 D46 -3.12895 -0.00000 0.00241 -0.00008 0.00233 -3.12662 D47 1.19501 -0.00001 0.00032 -0.00014 0.00018 1.19520 D48 -3.02507 -0.00000 -0.00025 -0.00011 -0.00035 -3.02542 D49 -0.89840 -0.00000 -0.00005 -0.00004 -0.00009 -0.89848 D50 -3.00438 -0.00000 0.00048 -0.00012 0.00036 -3.00402 D51 -0.94128 0.00000 -0.00008 -0.00009 -0.00017 -0.94145 D52 1.18539 0.00000 0.00011 -0.00002 0.00009 1.18549 D53 -0.89552 -0.00001 0.00033 -0.00024 0.00009 -0.89543 D54 1.16758 -0.00000 -0.00024 -0.00021 -0.00045 1.16714 D55 -2.98893 -0.00000 -0.00004 -0.00014 -0.00018 -2.98911 D56 1.92963 -0.00004 0.00178 -0.00033 0.00145 1.93108 D57 -0.10794 0.00001 0.00147 0.00007 0.00155 -0.10640 D58 -2.23534 -0.00000 0.00169 -0.00013 0.00157 -2.23377 D59 -2.21394 -0.00004 0.00168 -0.00038 0.00130 -2.21264 D60 2.03167 0.00001 0.00137 0.00002 0.00140 2.03307 D61 -0.09572 0.00000 0.00159 -0.00018 0.00142 -0.09430 D62 -0.15672 -0.00004 0.00164 -0.00034 0.00130 -0.15541 D63 -2.19429 0.00001 0.00133 0.00006 0.00140 -2.19289 D64 1.96150 0.00000 0.00156 -0.00014 0.00142 1.96292 D65 -2.61129 0.00001 -0.00308 0.00003 -0.00306 -2.61435 D66 -0.46702 -0.00000 -0.00306 0.00015 -0.00291 -0.46993 D67 1.57886 -0.00000 -0.00344 0.00028 -0.00316 1.57570 D68 1.57602 0.00000 -0.00284 0.00001 -0.00284 1.57318 D69 -2.56290 -0.00001 -0.00282 0.00013 -0.00269 -2.56559 D70 -0.51702 -0.00001 -0.00320 0.00026 -0.00294 -0.51996 D71 -0.54811 0.00001 -0.00313 0.00001 -0.00313 -0.55124 D72 1.59616 -0.00000 -0.00311 0.00013 -0.00298 1.59318 D73 -2.64115 -0.00000 -0.00349 0.00026 -0.00323 -2.64437 D74 0.50052 -0.00002 0.00102 0.00008 0.00110 0.50162 D75 -1.64712 -0.00002 0.00091 0.00009 0.00100 -1.64612 D76 2.57859 -0.00002 0.00132 -0.00012 0.00121 2.57980 D77 2.48846 -0.00000 0.00107 -0.00014 0.00093 2.48938 D78 0.34082 -0.00000 0.00095 -0.00013 0.00082 0.34164 D79 -1.71666 -0.00001 0.00137 -0.00033 0.00103 -1.71563 D80 -1.66875 0.00001 0.00072 0.00021 0.00094 -1.66782 D81 2.46679 0.00001 0.00061 0.00022 0.00083 2.46762 D82 0.40931 0.00000 0.00102 0.00002 0.00104 0.41036 D83 -3.14098 0.00001 0.00038 0.00049 0.00087 -3.14011 D84 -0.00825 0.00001 -0.00007 0.00052 0.00045 -0.00780 D85 -0.00189 0.00001 0.00053 0.00039 0.00092 -0.00096 D86 3.13084 0.00002 0.00009 0.00042 0.00051 3.13135 D87 -0.02249 -0.00000 -0.00022 0.00008 -0.00014 -0.02263 D88 3.12826 -0.00000 0.00024 0.00005 0.00029 3.12855 D89 3.12901 -0.00000 -0.00004 -0.00015 -0.00018 3.12883 D90 -0.00342 -0.00001 0.00042 -0.00017 0.00025 -0.00317 Item Value Threshold Converged? Maximum Force 0.000179 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.041050 0.010000 NO RMS Displacement 0.007169 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607561 0.000000 3 O 1.607673 2.462632 0.000000 4 O 1.626196 2.498254 2.588468 0.000000 5 O 7.081082 5.527634 7.830223 7.572367 0.000000 6 O 5.713807 4.471055 6.840425 6.314133 2.685877 7 O 4.433836 2.892568 5.043243 4.668234 3.269187 8 O 1.474030 2.661862 2.584842 2.602336 7.672440 9 O 5.963880 4.848810 6.997173 5.461458 4.289257 10 O 9.098405 8.117999 9.551816 8.250279 7.414795 11 N 6.481283 5.076855 7.078451 6.283050 3.529517 12 N 7.340144 6.270026 8.044014 6.617520 5.572369 13 C 2.636810 1.444260 3.846865 3.073467 4.636282 14 C 5.825000 4.280762 6.450451 5.979140 2.380204 15 C 3.921953 2.403293 4.820172 4.441634 3.179678 16 C 6.282791 4.779462 7.167268 6.527258 1.429037 17 C 5.162490 3.793041 6.252225 5.512223 2.446897 18 C 6.434895 5.225845 7.236275 5.941032 4.333215 19 C 8.210211 7.114449 8.693485 7.512101 6.229830 20 C 7.353414 5.971786 7.706314 7.139022 4.354797 21 C 8.157362 6.909698 8.473481 7.713657 5.609112 22 H 2.156296 3.311251 3.122631 0.971667 8.341596 23 H 2.169518 2.500178 0.971836 2.811538 7.566994 24 H 7.610632 6.118193 8.475152 8.111834 0.971052 25 H 5.958182 4.627452 6.907302 6.730305 2.320244 26 H 7.569464 6.651008 8.378323 6.677499 6.270681 27 H 2.835796 2.083754 4.226994 3.451771 4.962079 28 H 2.949086 2.082963 4.220821 2.765072 5.029823 29 H 6.409253 4.823966 6.829958 6.720551 2.307796 30 H 4.085028 2.578726 4.774998 4.952038 3.191937 31 H 7.019290 5.592385 7.993944 7.068435 2.085632 32 H 5.191445 4.020988 6.450541 5.268662 3.317771 33 H 7.560451 6.109632 7.766848 7.552801 4.179747 34 H 8.954849 7.722090 9.124210 8.533170 6.364522 6 7 8 9 10 6 O 0.000000 7 O 3.597145 0.000000 8 O 5.864598 5.458185 0.000000 9 O 4.336853 3.007858 6.815810 0.000000 10 O 8.590694 6.041884 10.332704 4.572558 0.000000 11 N 4.819337 2.343210 7.568331 2.306125 4.059661 12 N 6.390523 4.158508 8.446878 2.286808 2.287045 13 C 3.297287 2.405038 3.294537 3.780061 7.636914 14 C 3.634697 1.414210 6.783448 2.780470 5.519767 15 C 2.474296 1.430677 4.619246 3.445257 7.228446 16 C 2.474586 2.398151 6.960022 2.877707 6.406664 17 C 1.412354 2.382683 5.633382 3.036127 7.241708 18 C 5.026702 2.956598 7.462467 1.221817 3.591843 19 C 7.451588 4.878589 9.429757 3.620440 1.218483 20 C 6.042953 3.297230 8.556751 3.549300 3.576382 21 C 7.217209 4.435426 9.420631 4.070702 2.395346 22 H 6.871787 5.553112 2.621069 6.080566 8.911535 23 H 6.904909 4.628718 3.410284 6.687990 8.876965 24 H 2.530382 4.064821 8.056825 4.679962 8.007469 25 H 0.972764 3.650773 6.148106 4.916677 8.912051 26 H 6.789373 4.833624 8.608063 2.476320 2.483168 27 H 3.035197 3.344070 2.963365 4.409805 8.550881 28 H 3.830626 2.592759 3.718886 3.098890 6.920434 29 H 4.157020 2.071532 7.389165 3.828697 5.926274 30 H 2.567453 2.076516 4.660442 4.496051 8.086793 31 H 3.052990 3.202932 7.681777 2.558951 6.001639 32 H 2.017151 2.894128 5.611570 2.492145 6.995440 33 H 6.145127 3.431326 8.758752 4.384477 4.508754 34 H 8.153520 5.292279 10.266169 5.152202 2.702200 11 12 13 14 15 11 N 0.000000 12 N 2.335356 0.000000 13 C 4.416048 5.564600 0.000000 14 C 1.465150 3.684671 3.587501 0.000000 15 C 3.495136 5.157534 1.512024 2.340451 0.000000 16 C 2.548979 4.377984 3.728441 1.543824 2.423582 17 C 3.514154 5.040753 2.543978 2.444810 1.544861 18 C 1.402173 1.379551 4.391029 2.464694 3.844564 19 C 2.844120 1.414060 6.598270 4.304368 6.080397 20 C 1.382980 2.678591 5.549025 2.467383 4.614182 21 C 2.406804 2.387609 6.521271 3.728195 5.764983 22 H 7.116295 7.288623 3.763898 6.834382 5.214572 23 H 6.531203 7.505704 3.899576 6.002029 4.677673 24 H 4.266801 6.114695 5.101288 3.222568 3.746300 25 H 4.967362 6.799160 3.673823 3.630401 2.618007 26 H 3.242349 1.014283 5.882183 4.483064 5.676126 27 H 5.292390 6.400661 1.095767 4.374791 2.139128 28 H 4.139306 4.847989 1.094376 3.661343 2.145746 29 H 2.052799 4.387607 4.345471 1.096018 2.986626 30 H 4.216376 6.102791 2.143681 2.877783 1.101360 31 H 2.614224 3.981627 4.429815 2.202827 3.319972 32 H 3.698315 4.719093 2.612250 3.004946 2.182275 33 H 2.082240 3.760406 5.818684 2.585598 4.731210 34 H 3.388311 3.377724 7.450835 4.591813 6.664789 16 17 18 19 20 16 C 0.000000 17 C 1.549964 0.000000 18 C 3.061684 3.668422 0.000000 19 C 5.232310 6.103571 2.518620 0.000000 20 C 3.694299 4.796206 2.422617 2.430693 0.000000 21 C 4.863562 5.920105 2.848920 1.455882 1.349188 22 H 7.273003 6.164386 6.659426 8.236574 8.013619 23 H 6.898039 6.170381 6.772013 8.033403 7.026040 24 H 1.944153 2.694314 4.884825 6.856935 5.154036 25 H 2.592220 1.925897 5.425974 7.731971 6.057901 26 H 4.994345 5.473384 2.029325 2.072267 3.692765 27 H 4.170899 2.730006 5.193919 7.520509 6.496915 28 H 3.879122 2.842058 3.800159 5.965574 5.305738 29 H 2.146743 3.207149 3.335452 4.718218 2.472920 30 H 2.923854 2.175737 4.794493 6.911090 5.175635 31 H 1.092866 2.209778 2.791640 4.901970 3.760178 32 H 2.174774 1.090232 3.425960 5.943482 5.069441 33 H 3.855340 5.024453 3.363526 3.433542 1.084602 34 H 5.771379 6.888919 3.930434 2.187395 2.125685 21 22 23 24 25 21 C 0.000000 22 H 8.542107 0.000000 23 H 7.745803 3.524077 0.000000 24 H 6.345209 8.817415 8.291465 0.000000 25 H 7.315382 7.353369 6.930131 2.230540 0.000000 26 H 3.307968 7.239821 7.904241 6.722086 7.311469 27 H 7.493826 3.921367 4.504237 5.247937 3.507386 28 H 6.106383 3.415736 4.200321 5.486935 4.367199 29 H 3.821903 7.618555 6.315845 3.261759 3.899232 30 H 6.415232 5.725458 4.673889 3.759859 2.332346 31 H 4.735549 7.759095 7.721132 2.263434 3.358773 32 H 6.024384 5.816671 6.416891 3.435944 2.811176 33 H 2.131904 8.472506 7.057241 5.048098 5.986537 34 H 1.081569 9.378375 8.333326 7.122545 8.176352 26 27 28 29 30 26 H 0.000000 27 H 6.636805 0.000000 28 H 5.032753 1.795366 0.000000 29 H 5.283951 5.119768 4.580625 0.000000 30 H 6.692929 2.517345 3.049428 3.163906 0.000000 31 H 4.496405 4.827243 4.356913 2.856444 3.956239 32 H 4.960929 2.706251 2.531933 3.950578 3.042034 33 H 4.774077 6.756940 5.768516 2.117791 5.070118 34 H 4.220386 8.449657 7.080985 4.487354 7.225835 31 32 33 34 31 H 0.000000 32 H 2.368953 0.000000 33 H 4.119757 5.504871 0.000000 34 H 5.678091 7.059887 2.489425 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.968898 -1.091185 0.081964 2 8 0 -2.672606 -0.254990 0.534353 3 8 0 -4.354468 -1.785320 1.479864 4 8 0 -3.291242 -2.251806 -0.833598 5 8 0 1.402393 3.473109 0.758845 6 8 0 -0.732751 3.520635 -0.869908 7 8 0 0.110410 0.471192 0.841649 8 8 0 -5.091463 -0.391426 -0.568381 9 8 0 1.617446 -0.025199 -1.713669 10 8 0 4.923223 -2.933689 -0.480463 11 7 0 2.391302 0.098594 0.455209 12 7 0 3.274497 -1.454167 -1.049048 13 6 0 -1.913374 0.469671 -0.457775 14 6 0 1.380013 1.093811 0.820587 15 6 0 -0.877855 1.317170 0.246258 16 6 0 1.295713 2.333080 -0.096199 17 6 0 -0.121421 2.256383 -0.719288 18 6 0 2.365908 -0.437290 -0.840273 19 6 0 4.184740 -2.029177 -0.132323 20 6 0 3.230316 -0.423308 1.422840 21 6 0 4.106234 -1.422454 1.188782 22 1 0 -3.918373 -2.533308 -1.520329 23 1 0 -3.571071 -2.101957 1.959964 24 1 0 1.450530 4.251278 0.179986 25 1 0 -0.749457 3.921877 0.016093 26 1 0 3.273781 -1.846000 -1.984589 27 1 0 -2.585074 1.121379 -1.027689 28 1 0 -1.418136 -0.239301 -1.128414 29 1 0 1.655646 1.441003 1.822955 30 1 0 -1.370222 1.914941 1.029353 31 1 0 2.082633 2.339904 -0.854531 32 1 0 -0.061546 1.816478 -1.715031 33 1 0 3.138229 0.042344 2.398057 34 1 0 4.756751 -1.799201 1.966394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3888793 0.1558654 0.1253779 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.6822014484 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73200381 A.U. after 10 cycles Convg = 0.4016D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000115080 RMS 0.000023111 Step number 34 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.37D+00 RLast= 2.55D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00074 0.00191 0.00285 0.00351 0.00363 Eigenvalues --- 0.00492 0.00964 0.01265 0.01945 0.02435 Eigenvalues --- 0.02603 0.02616 0.02681 0.02795 0.03032 Eigenvalues --- 0.03220 0.03456 0.03588 0.03839 0.04333 Eigenvalues --- 0.04497 0.05165 0.05223 0.05421 0.05532 Eigenvalues --- 0.05843 0.05921 0.06155 0.06324 0.06703 Eigenvalues --- 0.07571 0.07940 0.08773 0.11580 0.11920 Eigenvalues --- 0.13822 0.14158 0.14258 0.14400 0.15107 Eigenvalues --- 0.15724 0.15935 0.16006 0.16102 0.16425 Eigenvalues --- 0.16952 0.17601 0.18683 0.19340 0.20537 Eigenvalues --- 0.21012 0.21742 0.21881 0.22082 0.22476 Eigenvalues --- 0.22818 0.23336 0.24565 0.24842 0.25164 Eigenvalues --- 0.25832 0.27745 0.28389 0.33149 0.33768 Eigenvalues --- 0.33907 0.33995 0.34240 0.34315 0.34932 Eigenvalues --- 0.36695 0.37705 0.39046 0.41735 0.43013 Eigenvalues --- 0.44844 0.45827 0.47760 0.48474 0.50915 Eigenvalues --- 0.51133 0.51854 0.52107 0.53337 0.57516 Eigenvalues --- 0.60283 0.60859 0.61552 0.62946 0.75422 Eigenvalues --- 0.77153 0.81020 0.93995 0.95933 0.98886 Eigenvalues --- 1.019901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.319 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.24067 -1.35229 -0.37571 0.20028 0.57147 DIIS coeff's: -0.21298 -0.16504 -0.00790 0.23486 -0.13701 DIIS coeff's: 0.01158 -0.00593 -0.00191 -0.00695 0.00687 Cosine: 0.883 > 0.500 Length: 1.461 GDIIS step was calculated using 15 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00986030 RMS(Int)= 0.00004992 Iteration 2 RMS(Cart)= 0.00006966 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03785 0.00009 0.00033 -0.00000 0.00033 3.03818 R2 3.03806 0.00004 -0.00002 0.00007 0.00005 3.03811 R3 3.07306 -0.00012 -0.00017 0.00001 -0.00016 3.07291 R4 2.78551 -0.00005 -0.00014 0.00002 -0.00012 2.78539 R5 2.72925 0.00003 -0.00017 0.00008 -0.00008 2.72917 R6 1.83650 -0.00002 -0.00005 -0.00001 -0.00005 1.83645 R7 1.83618 -0.00001 -0.00007 0.00003 -0.00004 1.83614 R8 2.70049 0.00000 -0.00003 0.00009 0.00006 2.70054 R9 1.83502 0.00003 0.00002 0.00002 0.00004 1.83506 R10 2.66896 0.00004 -0.00002 0.00006 0.00004 2.66900 R11 1.83826 0.00000 0.00002 -0.00004 -0.00002 1.83823 R12 2.67247 0.00003 0.00007 0.00007 0.00014 2.67261 R13 2.70359 -0.00002 0.00001 -0.00009 -0.00009 2.70350 R14 2.30890 -0.00001 -0.00007 0.00002 -0.00005 2.30885 R15 2.30260 0.00003 0.00009 -0.00000 0.00009 2.30269 R16 2.76873 0.00003 0.00000 -0.00001 -0.00001 2.76872 R17 2.64972 0.00004 -0.00011 0.00006 -0.00004 2.64968 R18 2.61345 -0.00001 0.00022 -0.00012 0.00010 2.61355 R19 2.60697 -0.00005 0.00014 -0.00006 0.00007 2.60705 R20 2.67219 -0.00001 -0.00038 0.00007 -0.00031 2.67188 R21 1.91672 0.00002 0.00005 -0.00003 0.00003 1.91674 R22 2.85731 0.00001 -0.00006 0.00003 -0.00003 2.85728 R23 2.07070 0.00000 0.00007 -0.00002 0.00005 2.07075 R24 2.06807 -0.00001 -0.00005 0.00001 -0.00004 2.06803 R25 2.91740 -0.00001 0.00006 -0.00009 -0.00003 2.91737 R26 2.07117 -0.00000 0.00003 0.00000 0.00003 2.07121 R27 2.91936 -0.00002 -0.00019 -0.00001 -0.00021 2.91916 R28 2.08127 0.00000 0.00004 0.00001 0.00005 2.08131 R29 2.92901 -0.00002 0.00005 -0.00003 0.00002 2.92902 R30 2.06522 -0.00000 -0.00008 0.00005 -0.00003 2.06519 R31 2.06024 0.00000 0.00006 -0.00003 0.00002 2.06026 R32 2.75122 -0.00009 -0.00004 -0.00008 -0.00012 2.75110 R33 2.54960 0.00001 -0.00001 -0.00000 -0.00001 2.54959 R34 2.04960 0.00001 0.00000 -0.00001 -0.00001 2.04959 R35 2.04387 0.00002 0.00005 -0.00003 0.00002 2.04389 A1 1.74496 -0.00000 0.00005 0.00010 0.00015 1.74511 A2 1.76568 0.00001 -0.00015 -0.00007 -0.00022 1.76547 A3 2.08441 -0.00001 0.00003 0.00001 0.00003 2.08444 A4 1.85598 -0.00000 0.00004 -0.00002 0.00002 1.85600 A5 1.98882 0.00000 -0.00020 -0.00011 -0.00031 1.98851 A6 1.99080 -0.00000 0.00022 0.00010 0.00032 1.99112 A7 2.08470 -0.00003 0.00015 -0.00006 0.00009 2.08479 A8 1.95724 -0.00002 -0.00008 -0.00006 -0.00014 1.95711 A9 1.91317 -0.00003 0.00003 0.00008 0.00010 1.91327 A10 1.86118 -0.00003 -0.00025 0.00015 -0.00010 1.86108 A11 1.85409 0.00008 0.00010 0.00012 0.00022 1.85431 A12 1.93222 -0.00000 -0.00059 0.00003 -0.00057 1.93165 A13 2.06861 0.00002 0.00010 0.00008 0.00016 2.06877 A14 2.09508 -0.00001 -0.00007 -0.00004 -0.00013 2.09496 A15 2.10970 -0.00001 -0.00000 0.00003 0.00002 2.10972 A16 2.24667 0.00001 0.00004 -0.00001 0.00003 2.24670 A17 2.00852 0.00001 -0.00010 0.00007 -0.00004 2.00848 A18 2.02787 -0.00002 -0.00000 -0.00004 -0.00005 2.02783 A19 1.89800 0.00001 0.00030 -0.00018 0.00012 1.89812 A20 1.91076 0.00001 0.00032 0.00014 0.00046 1.91122 A21 1.91113 -0.00001 -0.00020 -0.00001 -0.00021 1.91092 A22 1.90564 -0.00001 -0.00058 -0.00004 -0.00061 1.90503 A23 1.91615 0.00000 0.00021 0.00010 0.00031 1.91646 A24 1.92194 0.00000 -0.00004 -0.00001 -0.00006 1.92189 A25 1.90108 -0.00000 -0.00027 0.00008 -0.00019 1.90089 A26 1.88939 -0.00001 -0.00011 0.00001 -0.00010 1.88929 A27 1.93009 -0.00000 0.00024 -0.00014 0.00011 1.93020 A28 2.02068 0.00002 0.00019 0.00006 0.00024 2.02092 A29 1.84384 -0.00001 -0.00005 0.00006 0.00001 1.84384 A30 1.87816 0.00000 0.00002 -0.00009 -0.00006 1.87810 A31 1.91284 0.00002 0.00015 0.00007 0.00022 1.91307 A32 1.85601 0.00000 -0.00051 0.00008 -0.00044 1.85557 A33 1.91118 -0.00001 0.00026 -0.00014 0.00012 1.91131 A34 1.96610 -0.00002 0.00015 -0.00002 0.00014 1.96624 A35 1.90617 -0.00001 -0.00012 0.00002 -0.00010 1.90607 A36 1.91062 0.00001 0.00007 -0.00002 0.00005 1.91067 A37 1.85562 0.00005 0.00019 -0.00006 0.00012 1.85575 A38 1.92651 -0.00007 -0.00040 0.00009 -0.00030 1.92621 A39 1.93526 0.00001 -0.00005 0.00014 0.00009 1.93535 A40 1.82237 0.00000 -0.00020 0.00001 -0.00020 1.82217 A41 1.95817 0.00000 0.00033 -0.00009 0.00024 1.95841 A42 1.96028 0.00000 0.00013 -0.00010 0.00003 1.96031 A43 1.98114 0.00001 0.00003 0.00004 0.00007 1.98121 A44 1.97613 -0.00003 0.00006 -0.00006 -0.00001 1.97613 A45 1.86247 0.00002 0.00013 -0.00005 0.00008 1.86255 A46 1.79929 0.00001 -0.00028 -0.00000 -0.00029 1.79900 A47 1.93095 -0.00001 0.00013 -0.00008 0.00005 1.93100 A48 1.91443 0.00000 -0.00007 0.00017 0.00010 1.91453 A49 2.14437 -0.00000 0.00011 -0.00000 0.00011 2.14448 A50 2.14585 0.00002 -0.00007 0.00003 -0.00004 2.14581 A51 1.99281 -0.00002 -0.00005 -0.00002 -0.00007 1.99274 A52 2.10222 -0.00002 0.00005 -0.00004 0.00001 2.10223 A53 2.21593 0.00001 -0.00012 0.00002 -0.00009 2.21583 A54 1.96503 0.00001 0.00007 0.00002 0.00008 1.96512 A55 2.15550 -0.00001 -0.00009 0.00003 -0.00006 2.15543 A56 1.99938 -0.00001 -0.00013 0.00006 -0.00007 1.99930 A57 2.12827 0.00001 0.00022 -0.00009 0.00014 2.12841 A58 2.09560 0.00000 0.00002 -0.00002 -0.00001 2.09560 A59 2.06555 0.00002 0.00009 0.00003 0.00012 2.06567 A60 2.12200 -0.00002 -0.00010 -0.00001 -0.00011 2.12188 D1 3.06054 -0.00002 -0.00588 -0.00016 -0.00603 3.05451 D2 1.15778 -0.00002 -0.00589 -0.00015 -0.00604 1.15174 D3 -1.04229 -0.00002 -0.00608 -0.00022 -0.00630 -1.04859 D4 -0.72159 -0.00005 -0.00511 -0.00146 -0.00657 -0.72816 D5 1.10860 -0.00004 -0.00524 -0.00151 -0.00675 1.10185 D6 -2.96628 -0.00004 -0.00506 -0.00148 -0.00654 -2.97282 D7 -2.62826 0.00001 -0.00157 -0.00052 -0.00209 -2.63035 D8 1.83977 0.00001 -0.00158 -0.00060 -0.00218 1.83759 D9 -0.36734 0.00001 -0.00151 -0.00051 -0.00201 -0.36935 D10 3.00406 -0.00004 -0.00744 -0.00177 -0.00921 2.99485 D11 0.92329 -0.00003 -0.00711 -0.00170 -0.00881 0.91449 D12 -1.18537 -0.00003 -0.00713 -0.00176 -0.00889 -1.19426 D13 3.03302 0.00001 -0.00059 0.00096 0.00037 3.03339 D14 -1.28364 0.00001 -0.00092 0.00098 0.00006 -1.28358 D15 0.90010 -0.00003 -0.00108 0.00102 -0.00005 0.90004 D16 1.04957 -0.00001 -0.00049 -0.00152 -0.00201 1.04755 D17 -0.99413 -0.00001 -0.00019 -0.00150 -0.00169 -0.99582 D18 -3.10200 -0.00001 -0.00022 -0.00164 -0.00185 -3.10385 D19 -2.41265 -0.00003 -0.00351 0.00040 -0.00311 -2.41576 D20 -0.20192 -0.00001 -0.00353 0.00053 -0.00299 -0.20491 D21 1.85160 -0.00001 -0.00342 0.00036 -0.00306 1.84854 D22 2.55944 -0.00000 0.00401 -0.00038 0.00363 2.56307 D23 0.42961 0.00000 0.00405 -0.00044 0.00360 0.43321 D24 -1.63313 -0.00001 0.00412 -0.00039 0.00373 -1.62940 D25 1.16824 0.00002 0.00113 0.00027 0.00140 1.16964 D26 -0.96503 0.00002 0.00135 0.00015 0.00150 -0.96353 D27 -3.04120 0.00001 0.00125 0.00018 0.00144 -3.03977 D28 -1.82474 -0.00001 0.00127 -0.00030 0.00096 -1.82378 D29 2.32518 -0.00001 0.00149 -0.00042 0.00106 2.32624 D30 0.24901 -0.00002 0.00139 -0.00039 0.00100 0.25000 D31 0.11940 -0.00001 -0.00058 -0.00026 -0.00083 0.11857 D32 -3.04030 -0.00001 -0.00113 0.00010 -0.00102 -3.04133 D33 3.11109 0.00002 -0.00072 0.00032 -0.00040 3.11069 D34 -0.04862 0.00002 -0.00127 0.00068 -0.00059 -0.04921 D35 3.03928 0.00001 -0.00013 0.00010 -0.00002 3.03925 D36 -0.11152 0.00001 0.00000 0.00018 0.00019 -0.11133 D37 0.04985 -0.00001 0.00001 -0.00049 -0.00049 0.04937 D38 -3.10095 -0.00001 0.00014 -0.00041 -0.00027 -3.10122 D39 -3.13269 -0.00001 0.00237 -0.00007 0.00230 -3.13039 D40 0.02704 -0.00001 0.00292 -0.00043 0.00249 0.02953 D41 -0.00856 0.00001 -0.00183 0.00046 -0.00138 -0.00993 D42 -3.13202 0.00001 -0.00128 0.00010 -0.00118 -3.13320 D43 3.13667 -0.00000 -0.00265 -0.00009 -0.00274 3.13393 D44 -0.00266 -0.00001 -0.00291 -0.00004 -0.00295 -0.00560 D45 0.01271 -0.00002 0.00159 -0.00063 0.00097 0.01367 D46 -3.12662 -0.00002 0.00134 -0.00057 0.00076 -3.12586 D47 1.19520 -0.00001 -0.00032 -0.00037 -0.00069 1.19451 D48 -3.02542 -0.00000 -0.00077 -0.00024 -0.00101 -3.02643 D49 -0.89848 -0.00001 -0.00066 -0.00026 -0.00092 -0.89940 D50 -3.00402 -0.00000 -0.00010 -0.00033 -0.00043 -3.00445 D51 -0.94145 0.00000 -0.00054 -0.00020 -0.00075 -0.94220 D52 1.18549 -0.00000 -0.00043 -0.00022 -0.00065 1.18483 D53 -0.89543 -0.00000 -0.00038 -0.00031 -0.00069 -0.89612 D54 1.16714 0.00000 -0.00083 -0.00018 -0.00101 1.16613 D55 -2.98911 -0.00000 -0.00072 -0.00020 -0.00092 -2.99003 D56 1.93108 -0.00005 0.00110 -0.00031 0.00079 1.93187 D57 -0.10640 0.00001 0.00156 -0.00040 0.00116 -0.10523 D58 -2.23377 -0.00000 0.00136 -0.00024 0.00112 -2.23265 D59 -2.21264 -0.00004 0.00080 -0.00016 0.00063 -2.21200 D60 2.03307 0.00001 0.00126 -0.00025 0.00101 2.03408 D61 -0.09430 0.00000 0.00105 -0.00008 0.00097 -0.09334 D62 -0.15541 -0.00004 0.00086 -0.00011 0.00075 -0.15467 D63 -2.19289 0.00002 0.00132 -0.00020 0.00112 -2.19177 D64 1.96292 0.00001 0.00111 -0.00003 0.00108 1.96400 D65 -2.61435 0.00002 -0.00277 0.00022 -0.00255 -2.61690 D66 -0.46993 -0.00000 -0.00288 0.00016 -0.00271 -0.47265 D67 1.57570 0.00000 -0.00306 0.00032 -0.00273 1.57297 D68 1.57318 0.00000 -0.00271 0.00010 -0.00261 1.57057 D69 -2.56559 -0.00002 -0.00282 0.00004 -0.00278 -2.56837 D70 -0.51996 -0.00002 -0.00300 0.00020 -0.00280 -0.52276 D71 -0.55124 0.00002 -0.00272 0.00010 -0.00262 -0.55386 D72 1.59318 -0.00001 -0.00282 0.00004 -0.00279 1.59039 D73 -2.64437 -0.00000 -0.00300 0.00020 -0.00281 -2.64718 D74 0.50162 -0.00003 0.00074 0.00016 0.00090 0.50253 D75 -1.64612 -0.00003 0.00086 0.00015 0.00101 -1.64511 D76 2.57980 -0.00003 0.00090 0.00017 0.00107 2.58086 D77 2.48938 -0.00000 0.00068 0.00013 0.00081 2.49019 D78 0.34164 -0.00000 0.00079 0.00013 0.00092 0.34256 D79 -1.71563 0.00000 0.00083 0.00014 0.00097 -1.71466 D80 -1.66782 0.00000 0.00101 -0.00002 0.00099 -1.66682 D81 2.46762 0.00000 0.00113 -0.00003 0.00110 2.46872 D82 0.41036 0.00001 0.00117 -0.00001 0.00116 0.41151 D83 -3.14011 0.00001 0.00100 0.00034 0.00133 -3.13878 D84 -0.00780 0.00001 0.00098 0.00026 0.00124 -0.00656 D85 -0.00096 0.00001 0.00128 0.00028 0.00155 0.00059 D86 3.13135 0.00002 0.00125 0.00021 0.00146 3.13281 D87 -0.02263 -0.00000 -0.00003 -0.00003 -0.00006 -0.02269 D88 3.12855 -0.00001 -0.00001 0.00005 0.00003 3.12859 D89 3.12883 -0.00000 -0.00017 -0.00012 -0.00029 3.12854 D90 -0.00317 -0.00001 -0.00015 -0.00004 -0.00019 -0.00337 Item Value Threshold Converged? Maximum Force 0.000115 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.055738 0.010000 NO RMS Displacement 0.009868 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607735 0.000000 3 O 1.607699 2.462940 0.000000 4 O 1.626112 2.498102 2.588439 0.000000 5 O 7.078330 5.526083 7.829300 7.574961 0.000000 6 O 5.709150 4.470622 6.840861 6.305377 2.685797 7 O 4.436744 2.892438 5.043533 4.678573 3.269694 8 O 1.473964 2.661984 2.584547 2.602478 7.664101 9 O 5.978897 4.856188 7.004236 5.480441 4.288657 10 O 9.114293 8.121726 9.554964 8.281612 7.414940 11 N 6.489576 5.078660 7.079987 6.302798 3.529500 12 N 7.357656 6.276683 8.050757 6.646784 5.571562 13 C 2.636996 1.444215 3.846857 3.069755 4.635259 14 C 5.828157 4.280657 6.450553 5.991253 2.380324 15 C 3.921522 2.403345 4.820814 4.442852 3.178479 16 C 6.283846 4.779438 7.167584 6.532486 1.429067 17 C 5.161850 3.793089 6.252704 5.510344 2.446672 18 C 6.448897 5.231390 7.241584 5.964155 4.332638 19 C 8.224884 7.118123 8.696746 7.541810 6.229691 20 C 7.360754 5.971936 7.705915 7.161625 4.355110 21 C 8.167798 6.910947 8.474043 7.740758 5.609321 22 H 2.156276 3.311624 3.121694 0.971644 8.343836 23 H 2.169431 2.502850 0.971807 2.808401 7.573374 24 H 7.606960 6.116584 8.474175 8.111353 0.971071 25 H 5.950651 4.625438 6.906309 6.721663 2.321154 26 H 7.589253 6.658859 8.386398 6.707225 6.269965 27 H 2.832836 2.084064 4.227506 3.439722 4.959751 28 H 2.953115 2.082759 4.219995 2.764852 5.030392 29 H 6.409527 4.821958 6.828300 6.732250 2.307816 30 H 4.082053 2.579136 4.776626 4.951727 3.188648 31 H 7.022458 5.593171 7.994879 7.075244 2.085708 32 H 5.193044 4.021526 6.451067 5.265852 3.317903 33 H 7.563749 6.107344 7.763882 7.572325 4.180346 34 H 8.964217 7.722268 9.123430 8.560949 6.364843 6 7 8 9 10 6 O 0.000000 7 O 3.597416 0.000000 8 O 5.856958 5.459081 0.000000 9 O 4.337872 3.009005 6.837216 0.000000 10 O 8.591556 6.041299 10.354487 4.572423 0.000000 11 N 4.819777 2.343109 7.576962 2.306151 4.059625 12 N 6.391272 4.159328 8.470087 2.286795 2.286946 13 C 3.295953 2.405177 3.297429 3.788463 7.642203 14 C 3.634816 1.414284 6.784265 2.780706 5.519689 15 C 2.474278 1.430630 4.616723 3.449267 7.229759 16 C 2.474604 2.398114 6.959268 2.877291 6.407109 17 C 1.412375 2.382162 5.632427 3.037794 7.242717 18 C 5.027410 2.957295 7.480711 1.221791 3.591801 19 C 7.452238 4.878250 9.448745 3.620276 1.218530 20 C 6.043319 3.296633 8.563194 3.549354 3.576335 21 C 7.217704 4.434853 9.432053 4.070649 2.395273 22 H 6.861747 5.564491 2.621765 6.105740 8.952097 23 H 6.910804 4.632195 3.410360 6.689931 8.872390 24 H 2.529836 4.065065 8.047892 4.678975 8.007938 25 H 0.972751 3.651801 6.133840 4.918184 8.913400 26 H 6.790346 4.834375 8.636197 2.476279 2.483008 27 H 3.032731 3.343910 2.963769 4.418916 8.557137 28 H 3.828615 2.593525 3.729701 3.109406 6.928703 29 H 4.156758 2.071686 7.384302 3.828817 5.926235 30 H 2.568221 2.076582 4.651108 4.499097 8.086353 31 H 3.052592 3.202650 7.685266 2.557071 6.002637 32 H 2.017236 2.892318 5.617346 2.493588 6.996556 33 H 6.145176 3.430288 8.758612 4.384495 4.508745 34 H 8.153920 5.291491 10.275644 5.152162 2.702191 11 12 13 14 15 11 N 0.000000 12 N 2.335312 0.000000 13 C 4.419254 5.572127 0.000000 14 C 1.465146 3.684766 3.588393 0.000000 15 C 3.495795 5.160416 1.512009 2.340016 0.000000 16 C 2.549158 4.377681 3.729068 1.543808 2.423225 17 C 3.514630 5.041975 2.543993 2.444615 1.544751 18 C 1.402149 1.379590 4.397657 2.464790 3.847243 19 C 2.844029 1.413898 6.603398 4.304265 6.081692 20 C 1.383032 2.678556 5.551006 2.467334 4.613861 21 C 2.406806 2.387489 6.524358 3.728138 5.765172 22 H 7.139844 7.325738 3.762058 6.848150 5.216112 23 H 6.532378 7.505870 3.900185 6.005538 4.682728 24 H 4.266891 6.113740 5.100025 3.222646 3.745060 25 H 4.968466 6.800402 3.671078 3.631313 2.617312 26 H 3.242318 1.014298 5.890729 4.483169 5.679530 27 H 5.295443 6.408818 1.095794 4.375104 2.138686 28 H 4.145116 4.858471 1.094357 3.664156 2.145943 29 H 2.052812 4.387573 4.344673 1.096036 2.984941 30 H 4.215170 6.104176 2.143616 2.875663 1.101384 31 H 2.614712 3.980801 4.431408 2.202973 3.319968 32 H 3.698571 4.720317 2.613118 3.004333 2.182222 33 H 2.082234 3.760365 5.818539 2.585413 4.729584 34 H 3.388297 3.377642 7.453115 4.591703 6.664437 16 17 18 19 20 16 C 0.000000 17 C 1.549972 0.000000 18 C 3.061411 3.669549 0.000000 19 C 5.232515 6.104407 2.518525 0.000000 20 C 3.694774 4.796475 2.422655 2.430629 0.000000 21 C 4.864008 5.920601 2.848897 1.455819 1.349183 22 H 7.279523 6.163336 6.688477 8.274033 8.040176 23 H 6.902126 6.173977 6.773052 8.030752 7.025799 24 H 1.944121 2.693953 4.884099 6.857014 5.154672 25 H 2.593135 1.926056 5.427237 7.733144 6.058898 26 H 4.994112 5.474876 2.029348 2.072104 3.692731 27 H 4.170963 2.729856 5.200869 7.526259 6.498720 28 H 3.881036 2.841886 3.809439 5.973762 5.310765 29 H 2.146694 3.206517 3.335460 4.718131 2.472938 30 H 2.922045 2.175696 4.795734 6.910572 5.173037 31 H 1.092851 2.209796 2.790748 4.902582 3.761498 32 H 2.174861 1.090244 3.426906 5.944363 5.069645 33 H 3.855886 5.024214 3.363518 3.433516 1.084597 34 H 5.771896 6.889255 3.930424 2.187423 2.125625 21 22 23 24 25 21 C 0.000000 22 H 8.574914 0.000000 23 H 7.743852 3.519542 0.000000 24 H 6.345771 8.816332 8.297585 0.000000 25 H 7.316459 7.342363 6.937473 2.230940 0.000000 26 H 3.307835 7.279076 7.903527 6.721178 7.312870 27 H 7.497059 3.909937 4.505886 5.245331 3.502472 28 H 6.112669 3.420125 4.195729 5.486977 4.364722 29 H 3.821909 7.630940 6.320414 3.261862 3.899720 30 H 6.413219 5.723679 4.684006 3.756882 2.331585 31 H 4.736798 7.768389 7.723827 2.263432 3.359375 32 H 6.024891 5.816384 6.417083 3.436192 2.811360 33 H 2.131975 8.494664 7.057368 5.049130 5.987232 34 H 1.081581 9.411853 8.330620 7.123332 8.177317 26 27 28 29 30 26 H 0.000000 27 H 6.646509 0.000000 28 H 5.043999 1.795337 0.000000 29 H 5.283944 5.117999 4.582251 0.000000 30 H 6.695156 2.516513 3.049577 3.159752 0.000000 31 H 4.495492 4.828621 4.359925 2.856906 3.954800 32 H 4.962477 2.708372 2.531749 3.949827 3.042501 33 H 4.774035 6.756316 5.771504 2.117742 5.065865 34 H 4.220288 8.452015 7.086617 4.487311 7.223062 31 32 33 34 31 H 0.000000 32 H 2.369287 0.000000 33 H 4.121429 5.504604 0.000000 34 H 5.679622 7.060292 2.489445 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.974911 -1.089153 0.083189 2 8 0 -2.671011 -0.263316 0.533357 3 8 0 -4.349961 -1.799070 1.476046 4 8 0 -3.310214 -2.240767 -0.852869 5 8 0 1.396411 3.470469 0.762528 6 8 0 -0.736852 3.515564 -0.868625 7 8 0 0.111634 0.464726 0.838377 8 8 0 -5.101058 -0.377312 -0.547401 9 8 0 1.626245 -0.022157 -1.715641 10 8 0 4.934524 -2.926410 -0.479657 11 7 0 2.394120 0.098866 0.455546 12 7 0 3.286105 -1.447422 -1.050123 13 6 0 -1.914150 0.464529 -0.458186 14 6 0 1.379614 1.090913 0.820612 15 6 0 -0.878057 1.311119 0.246065 16 6 0 1.293388 2.331410 -0.094305 17 6 0 -0.123142 2.252385 -0.718496 18 6 0 2.373664 -0.433965 -0.841255 19 6 0 4.193906 -2.023449 -0.131865 20 6 0 3.231936 -0.423110 1.424248 21 6 0 4.110760 -1.419709 1.190252 22 1 0 -3.945427 -2.512985 -1.535872 23 1 0 -3.563760 -2.129700 1.941857 24 1 0 1.442979 4.249573 0.184768 25 1 0 -0.756499 3.915626 0.017834 26 1 0 3.288254 -1.837764 -1.986300 27 1 0 -2.586953 1.117636 -1.025240 28 1 0 -1.419863 -0.242446 -1.131597 29 1 0 1.652568 1.437325 1.824000 30 1 0 -1.369734 1.907177 1.030931 31 1 0 2.080819 2.341354 -0.852050 32 1 0 -0.061793 1.813193 -1.714477 33 1 0 3.136085 0.040192 2.400217 34 1 0 4.760153 -1.796544 1.968778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3898379 0.1553899 0.1251786 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.2462432720 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73200571 A.U. after 10 cycles Convg = 0.4369D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000066269 RMS 0.000015718 Step number 35 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.86D+00 RLast= 2.69D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00076 0.00187 0.00285 0.00335 0.00367 Eigenvalues --- 0.00439 0.00888 0.01269 0.01849 0.02398 Eigenvalues --- 0.02606 0.02616 0.02675 0.02808 0.03100 Eigenvalues --- 0.03219 0.03418 0.03616 0.03886 0.04332 Eigenvalues --- 0.04500 0.05133 0.05228 0.05358 0.05503 Eigenvalues --- 0.05844 0.05916 0.06166 0.06324 0.06698 Eigenvalues --- 0.07479 0.07925 0.08780 0.11585 0.11846 Eigenvalues --- 0.13774 0.14144 0.14266 0.14404 0.15042 Eigenvalues --- 0.15706 0.15926 0.16015 0.16031 0.16348 Eigenvalues --- 0.16955 0.17621 0.18454 0.19382 0.20147 Eigenvalues --- 0.20995 0.21328 0.21861 0.21950 0.22447 Eigenvalues --- 0.22664 0.23264 0.24574 0.24881 0.25163 Eigenvalues --- 0.25804 0.27563 0.28391 0.32569 0.33709 Eigenvalues --- 0.33896 0.34001 0.34241 0.34309 0.34937 Eigenvalues --- 0.36653 0.37718 0.39050 0.41493 0.42959 Eigenvalues --- 0.44958 0.45803 0.47833 0.48460 0.49894 Eigenvalues --- 0.51126 0.51780 0.52080 0.52839 0.57376 Eigenvalues --- 0.60086 0.60861 0.61145 0.65412 0.75361 Eigenvalues --- 0.77151 0.79310 0.93939 0.95865 0.98428 Eigenvalues --- 1.018831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.334 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.96862 -1.52502 0.28563 0.15419 0.43333 DIIS coeff's: -0.23887 -0.15892 0.04642 0.07179 0.00572 DIIS coeff's: -0.06686 0.02246 -0.00197 0.01343 -0.01828 DIIS coeff's: 0.00834 Cosine: 0.741 > 0.500 Length: 2.096 GDIIS step was calculated using 16 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00269095 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03818 -0.00004 0.00006 -0.00003 0.00003 3.03821 R2 3.03811 0.00003 0.00007 0.00003 0.00010 3.03821 R3 3.07291 -0.00005 -0.00013 0.00001 -0.00012 3.07279 R4 2.78539 0.00001 -0.00001 -0.00000 -0.00002 2.78537 R5 2.72917 0.00005 0.00007 0.00005 0.00012 2.72929 R6 1.83645 0.00001 0.00002 -0.00001 0.00001 1.83646 R7 1.83614 0.00002 0.00004 -0.00000 0.00004 1.83618 R8 2.70054 -0.00001 -0.00009 -0.00010 -0.00019 2.70035 R9 1.83506 0.00001 0.00015 -0.00007 0.00007 1.83513 R10 2.66900 0.00002 0.00024 -0.00002 0.00022 2.66922 R11 1.83823 0.00001 -0.00009 0.00001 -0.00007 1.83816 R12 2.67261 0.00004 0.00003 0.00006 0.00008 2.67269 R13 2.70350 -0.00003 -0.00022 0.00004 -0.00018 2.70332 R14 2.30885 -0.00000 -0.00001 0.00001 0.00001 2.30886 R15 2.30269 0.00000 0.00004 -0.00001 0.00002 2.30271 R16 2.76872 -0.00002 0.00010 -0.00003 0.00007 2.76879 R17 2.64968 0.00006 0.00002 0.00005 0.00007 2.64975 R18 2.61355 -0.00003 -0.00010 -0.00002 -0.00012 2.61343 R19 2.60705 -0.00005 -0.00009 -0.00002 -0.00011 2.60694 R20 2.67188 0.00007 0.00003 0.00007 0.00010 2.67198 R21 1.91674 0.00001 0.00002 -0.00000 0.00002 1.91677 R22 2.85728 0.00000 0.00006 0.00002 0.00008 2.85737 R23 2.07075 -0.00000 0.00002 -0.00002 0.00001 2.07076 R24 2.06803 -0.00000 -0.00002 -0.00001 -0.00003 2.06800 R25 2.91737 -0.00000 -0.00025 0.00010 -0.00015 2.91722 R26 2.07121 -0.00000 0.00000 -0.00003 -0.00002 2.07118 R27 2.91916 0.00000 0.00002 -0.00002 -0.00000 2.91915 R28 2.08131 0.00001 0.00003 -0.00000 0.00003 2.08134 R29 2.92902 -0.00002 -0.00001 -0.00000 -0.00000 2.92902 R30 2.06519 -0.00000 0.00013 -0.00007 0.00007 2.06526 R31 2.06026 0.00001 -0.00006 0.00004 -0.00003 2.06024 R32 2.75110 -0.00005 -0.00016 -0.00001 -0.00018 2.75092 R33 2.54959 0.00002 0.00005 0.00001 0.00006 2.54965 R34 2.04959 0.00001 0.00001 0.00001 0.00002 2.04961 R35 2.04389 0.00001 0.00002 0.00000 0.00002 2.04391 A1 1.74511 0.00000 0.00010 0.00005 0.00015 1.74526 A2 1.76547 0.00000 -0.00002 -0.00011 -0.00013 1.76534 A3 2.08444 -0.00000 0.00000 -0.00003 -0.00003 2.08442 A4 1.85600 -0.00000 0.00003 -0.00005 -0.00001 1.85599 A5 1.98851 0.00000 -0.00012 -0.00000 -0.00013 1.98838 A6 1.99112 -0.00000 0.00003 0.00012 0.00015 1.99127 A7 2.08479 -0.00002 -0.00009 -0.00006 -0.00015 2.08464 A8 1.95711 -0.00000 0.00003 -0.00007 -0.00004 1.95707 A9 1.91327 -0.00001 -0.00007 0.00010 0.00003 1.91330 A10 1.86108 -0.00002 -0.00036 -0.00011 -0.00047 1.86061 A11 1.85431 0.00004 0.00050 -0.00005 0.00044 1.85476 A12 1.93165 -0.00000 0.00024 0.00007 0.00029 1.93194 A13 2.06877 -0.00001 -0.00005 0.00007 0.00002 2.06880 A14 2.09496 0.00001 0.00018 -0.00002 0.00016 2.09512 A15 2.10972 0.00000 0.00007 -0.00001 0.00006 2.10978 A16 2.24670 0.00000 -0.00002 0.00004 0.00003 2.24673 A17 2.00848 0.00001 0.00017 -0.00004 0.00014 2.00862 A18 2.02783 -0.00002 -0.00016 0.00001 -0.00015 2.02768 A19 1.89812 0.00001 -0.00002 0.00005 0.00003 1.89815 A20 1.91122 -0.00000 0.00011 -0.00002 0.00008 1.91131 A21 1.91092 -0.00001 -0.00005 -0.00006 -0.00012 1.91080 A22 1.90503 0.00000 -0.00014 0.00007 -0.00007 1.90496 A23 1.91646 0.00000 0.00010 -0.00004 0.00005 1.91652 A24 1.92189 0.00000 0.00001 0.00001 0.00002 1.92190 A25 1.90089 -0.00001 0.00002 -0.00012 -0.00010 1.90080 A26 1.88929 -0.00001 0.00001 -0.00003 -0.00003 1.88926 A27 1.93020 -0.00000 -0.00020 0.00013 -0.00006 1.93014 A28 2.02092 0.00002 0.00001 0.00005 0.00007 2.02099 A29 1.84384 0.00000 -0.00004 0.00002 -0.00002 1.84383 A30 1.87810 -0.00000 0.00018 -0.00004 0.00014 1.87824 A31 1.91307 0.00001 0.00015 -0.00003 0.00012 1.91318 A32 1.85557 0.00000 0.00023 0.00003 0.00025 1.85582 A33 1.91131 0.00000 -0.00010 0.00004 -0.00006 1.91124 A34 1.96624 -0.00001 -0.00013 0.00001 -0.00011 1.96613 A35 1.90607 -0.00001 -0.00017 -0.00001 -0.00018 1.90589 A36 1.91067 0.00000 0.00003 -0.00004 -0.00001 1.91066 A37 1.85575 0.00003 0.00003 0.00003 0.00005 1.85580 A38 1.92621 -0.00003 -0.00025 0.00002 -0.00023 1.92598 A39 1.93535 0.00000 0.00002 0.00000 0.00002 1.93536 A40 1.82217 0.00000 0.00012 0.00001 0.00013 1.82230 A41 1.95841 0.00000 0.00012 -0.00003 0.00009 1.95850 A42 1.96031 0.00000 -0.00004 -0.00003 -0.00006 1.96025 A43 1.98121 0.00000 -0.00007 -0.00000 -0.00006 1.98114 A44 1.97613 -0.00001 -0.00012 0.00007 -0.00004 1.97608 A45 1.86255 0.00001 -0.00022 0.00003 -0.00019 1.86236 A46 1.79900 0.00001 0.00000 0.00008 0.00007 1.79908 A47 1.93100 -0.00001 0.00020 -0.00002 0.00018 1.93118 A48 1.91453 -0.00000 0.00023 -0.00017 0.00006 1.91459 A49 2.14448 -0.00001 -0.00004 -0.00004 -0.00008 2.14440 A50 2.14581 0.00002 0.00007 0.00006 0.00013 2.14594 A51 1.99274 -0.00001 -0.00003 -0.00002 -0.00005 1.99269 A52 2.10223 -0.00002 -0.00008 -0.00003 -0.00011 2.10212 A53 2.21583 0.00002 0.00003 0.00006 0.00009 2.21593 A54 1.96512 -0.00000 0.00005 -0.00003 0.00001 1.96513 A55 2.15543 0.00001 -0.00003 0.00003 0.00000 2.15544 A56 1.99930 -0.00000 0.00001 -0.00001 0.00001 1.99931 A57 2.12841 -0.00000 0.00002 -0.00003 -0.00001 2.12840 A58 2.09560 0.00000 -0.00001 0.00000 -0.00000 2.09559 A59 2.06567 0.00001 0.00011 -0.00001 0.00010 2.06577 A60 2.12188 -0.00001 -0.00010 0.00001 -0.00010 2.12179 D1 3.05451 0.00001 -0.00041 0.00012 -0.00029 3.05421 D2 1.15174 0.00001 -0.00047 0.00018 -0.00029 1.15145 D3 -1.04859 0.00002 -0.00050 0.00014 -0.00036 -1.04894 D4 -0.72816 -0.00003 -0.00247 -0.00117 -0.00364 -0.73180 D5 1.10185 -0.00003 -0.00245 -0.00128 -0.00373 1.09812 D6 -2.97282 -0.00003 -0.00247 -0.00117 -0.00364 -2.97645 D7 -2.63035 0.00002 -0.00102 -0.00033 -0.00135 -2.63170 D8 1.83759 0.00001 -0.00113 -0.00033 -0.00146 1.83612 D9 -0.36935 0.00001 -0.00102 -0.00038 -0.00139 -0.37075 D10 2.99485 -0.00002 -0.00316 -0.00110 -0.00426 2.99059 D11 0.91449 -0.00003 -0.00304 -0.00121 -0.00424 0.91024 D12 -1.19426 -0.00002 -0.00308 -0.00116 -0.00425 -1.19851 D13 3.03339 0.00001 0.00434 0.00012 0.00446 3.03785 D14 -1.28358 0.00001 0.00437 0.00016 0.00453 -1.27905 D15 0.90004 -0.00001 0.00416 0.00014 0.00430 0.90434 D16 1.04755 -0.00000 -0.00442 0.00035 -0.00408 1.04348 D17 -0.99582 -0.00001 -0.00430 0.00020 -0.00410 -0.99991 D18 -3.10385 -0.00000 -0.00436 0.00035 -0.00402 -3.10787 D19 -2.41576 -0.00001 0.00129 0.00027 0.00156 -2.41419 D20 -0.20491 -0.00000 0.00133 0.00023 0.00156 -0.20334 D21 1.84854 -0.00001 0.00144 0.00024 0.00168 1.85022 D22 2.56307 -0.00000 -0.00131 -0.00032 -0.00163 2.56144 D23 0.43321 -0.00000 -0.00138 -0.00033 -0.00172 0.43149 D24 -1.62940 -0.00001 -0.00149 -0.00033 -0.00182 -1.63122 D25 1.16964 0.00001 0.00012 -0.00029 -0.00017 1.16947 D26 -0.96353 0.00001 0.00009 -0.00019 -0.00010 -0.96362 D27 -3.03977 0.00000 -0.00012 -0.00018 -0.00030 -3.04007 D28 -1.82378 -0.00001 -0.00139 -0.00063 -0.00202 -1.82580 D29 2.32624 -0.00001 -0.00143 -0.00052 -0.00195 2.32429 D30 0.25000 -0.00001 -0.00164 -0.00052 -0.00215 0.24785 D31 0.11857 -0.00000 -0.00063 -0.00011 -0.00074 0.11783 D32 -3.04133 -0.00000 -0.00060 0.00000 -0.00060 -3.04193 D33 3.11069 0.00002 0.00091 0.00023 0.00114 3.11183 D34 -0.04921 0.00002 0.00094 0.00034 0.00128 -0.04793 D35 3.03925 0.00001 0.00059 0.00026 0.00085 3.04010 D36 -0.11133 0.00001 0.00081 0.00016 0.00097 -0.11036 D37 0.04937 -0.00001 -0.00095 -0.00009 -0.00104 0.04832 D38 -3.10122 -0.00001 -0.00074 -0.00019 -0.00093 -3.10214 D39 -3.13039 -0.00002 -0.00013 -0.00038 -0.00051 -3.13089 D40 0.02953 -0.00002 -0.00015 -0.00049 -0.00064 0.02888 D41 -0.00993 0.00002 0.00041 0.00021 0.00062 -0.00932 D42 -3.13320 0.00002 0.00039 0.00009 0.00048 -3.13272 D43 3.13393 0.00001 -0.00050 0.00027 -0.00023 3.13370 D44 -0.00560 0.00001 -0.00061 0.00034 -0.00027 -0.00587 D45 0.01367 -0.00003 -0.00105 -0.00032 -0.00137 0.01230 D46 -3.12586 -0.00003 -0.00116 -0.00025 -0.00141 -3.12727 D47 1.19451 -0.00000 -0.00033 0.00009 -0.00023 1.19427 D48 -3.02643 0.00000 -0.00002 0.00011 0.00009 -3.02634 D49 -0.89940 -0.00000 -0.00018 0.00007 -0.00012 -0.89952 D50 -3.00445 -0.00000 -0.00029 0.00013 -0.00016 -3.00460 D51 -0.94220 0.00000 0.00002 0.00015 0.00017 -0.94203 D52 1.18483 -0.00000 -0.00015 0.00011 -0.00004 1.18479 D53 -0.89612 0.00000 -0.00031 0.00016 -0.00014 -0.89627 D54 1.16613 0.00000 0.00000 0.00018 0.00018 1.16631 D55 -2.99003 0.00000 -0.00017 0.00014 -0.00003 -2.99006 D56 1.93187 -0.00002 -0.00095 0.00001 -0.00094 1.93093 D57 -0.10523 0.00000 -0.00073 -0.00003 -0.00076 -0.10599 D58 -2.23265 0.00000 -0.00083 0.00001 -0.00083 -2.23347 D59 -2.21200 -0.00003 -0.00091 -0.00014 -0.00104 -2.21304 D60 2.03408 -0.00000 -0.00069 -0.00018 -0.00086 2.03322 D61 -0.09334 -0.00000 -0.00079 -0.00014 -0.00093 -0.09427 D62 -0.15467 -0.00002 -0.00082 -0.00011 -0.00093 -0.15559 D63 -2.19177 0.00001 -0.00060 -0.00015 -0.00075 -2.19252 D64 1.96400 0.00001 -0.00070 -0.00011 -0.00081 1.96319 D65 -2.61690 0.00001 0.00106 0.00015 0.00122 -2.61568 D66 -0.47265 -0.00000 0.00089 0.00029 0.00118 -0.47147 D67 1.57297 -0.00000 0.00124 0.00013 0.00137 1.57434 D68 1.57057 0.00000 0.00081 0.00017 0.00097 1.57154 D69 -2.56837 -0.00001 0.00063 0.00030 0.00093 -2.56743 D70 -0.52276 -0.00001 0.00099 0.00014 0.00113 -0.52163 D71 -0.55386 0.00001 0.00109 0.00019 0.00128 -0.55258 D72 1.59039 0.00000 0.00091 0.00033 0.00124 1.59163 D73 -2.64718 -0.00000 0.00127 0.00017 0.00143 -2.64575 D74 0.50253 -0.00002 -0.00024 -0.00010 -0.00034 0.50219 D75 -1.64511 -0.00002 -0.00009 -0.00019 -0.00029 -1.64540 D76 2.58086 -0.00002 -0.00043 -0.00013 -0.00056 2.58030 D77 2.49019 -0.00000 -0.00026 -0.00005 -0.00031 2.48988 D78 0.34256 -0.00000 -0.00011 -0.00015 -0.00026 0.34230 D79 -1.71466 0.00000 -0.00045 -0.00009 -0.00054 -1.71519 D80 -1.66682 0.00000 -0.00005 -0.00010 -0.00015 -1.66697 D81 2.46872 -0.00000 0.00010 -0.00019 -0.00009 2.46863 D82 0.41151 0.00000 -0.00024 -0.00013 -0.00037 0.41114 D83 -3.13878 -0.00000 0.00051 0.00004 0.00055 -3.13823 D84 -0.00656 0.00000 0.00070 0.00002 0.00071 -0.00585 D85 0.00059 0.00000 0.00063 -0.00004 0.00059 0.00118 D86 3.13281 0.00001 0.00081 -0.00006 0.00075 3.13356 D87 -0.02269 -0.00000 0.00010 -0.00007 0.00003 -0.02266 D88 3.12859 -0.00001 -0.00010 -0.00004 -0.00014 3.12844 D89 3.12854 -0.00000 -0.00014 0.00004 -0.00010 3.12844 D90 -0.00337 -0.00000 -0.00033 0.00006 -0.00027 -0.00364 Item Value Threshold Converged? Maximum Force 0.000066 0.002500 YES RMS Force 0.000016 0.001667 YES Maximum Displacement 0.011087 0.010000 NO RMS Displacement 0.002690 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607752 0.000000 3 O 1.607750 2.463146 0.000000 4 O 1.626050 2.497932 2.588420 0.000000 5 O 7.077932 5.526361 7.830076 7.576690 0.000000 6 O 5.707740 4.470977 6.840660 6.304482 2.685349 7 O 4.438068 2.892462 5.044772 4.683108 3.269114 8 O 1.473955 2.661970 2.584475 2.602544 7.661054 9 O 5.976846 4.852407 7.001693 5.480327 4.289140 10 O 9.115949 8.120070 9.555855 8.286844 7.415128 11 N 6.490408 5.077566 7.080726 6.306929 3.529902 12 N 7.357818 6.274136 8.050154 6.649984 5.571896 13 C 2.636946 1.444276 3.847037 3.069293 4.635214 14 C 5.829281 4.280775 6.452002 5.995351 2.380228 15 C 3.921253 2.403454 4.821226 4.444096 3.178476 16 C 6.283926 4.779469 7.168319 6.534600 1.428966 17 C 5.161299 3.793128 6.252890 5.510874 2.446391 18 C 6.448555 5.228849 7.240733 5.966620 4.333104 19 C 8.226741 7.116876 8.698028 7.547330 6.229790 20 C 7.363914 5.972712 7.709308 7.168626 4.354822 21 C 8.171311 6.911479 8.477573 7.748302 5.609063 22 H 2.156251 3.311799 3.121064 0.971663 8.345558 23 H 2.169454 2.504449 0.971814 2.806699 7.577944 24 H 7.603187 6.114050 8.471863 8.109769 0.971108 25 H 5.946141 4.623297 6.903232 6.718617 2.323752 26 H 7.589110 6.655989 8.385267 6.709643 6.270333 27 H 2.831105 2.084180 4.226956 3.436072 4.959825 28 H 2.954862 2.082717 4.220671 2.766292 5.029974 29 H 6.411306 4.823021 6.830750 6.737138 2.308000 30 H 4.080403 2.579131 4.776460 4.951800 3.189499 31 H 7.022649 5.593004 7.995542 7.077367 2.085660 32 H 5.192830 4.021462 6.451250 5.266242 3.317556 33 H 7.568047 6.109552 7.768922 7.580491 4.179679 34 H 8.969054 7.723849 9.128597 8.570076 6.364205 6 7 8 9 10 6 O 0.000000 7 O 3.597269 0.000000 8 O 5.853332 5.458883 0.000000 9 O 4.337368 3.008427 6.835457 0.000000 10 O 8.591060 6.041801 10.356456 4.572442 0.000000 11 N 4.819643 2.343093 7.576811 2.306140 4.059583 12 N 6.390790 4.159447 8.470528 2.286825 2.286934 13 C 3.296445 2.405234 3.297442 3.784497 7.640105 14 C 3.634826 1.414327 6.783707 2.780669 5.519748 15 C 2.474317 1.430534 4.614823 3.447188 7.229152 16 C 2.474661 2.398051 6.957556 2.877664 6.406803 17 C 1.412488 2.382307 5.630334 3.036860 7.242062 18 C 5.027060 2.957210 7.480273 1.221794 3.591757 19 C 7.451806 4.878828 9.450543 3.620351 1.218543 20 C 6.043081 3.297615 8.565018 3.549338 3.576333 21 C 7.217370 4.435948 9.434683 4.070682 2.395255 22 H 6.860787 5.569406 2.622144 6.107255 8.959272 23 H 6.913779 4.635750 3.410513 6.687451 8.872233 24 H 2.525619 4.063316 8.040981 4.679712 8.009801 25 H 0.972713 3.650782 6.126126 4.918579 8.914403 26 H 6.789893 4.834680 8.636862 2.476481 2.482821 27 H 3.033313 3.343904 2.962094 4.414746 8.554651 28 H 3.829349 2.593743 3.732759 3.104701 6.925659 29 H 4.157113 2.071670 7.383887 3.828827 5.926171 30 H 2.567852 2.076466 4.646644 4.497535 8.086662 31 H 3.052686 3.202954 7.684053 2.558562 6.002249 32 H 2.017186 2.893260 5.616381 2.492817 6.995896 33 H 6.145050 3.431590 8.760979 4.384483 4.508751 34 H 8.153522 5.292897 10.279387 5.152212 2.702298 11 12 13 14 15 11 N 0.000000 12 N 2.335257 0.000000 13 C 4.417788 5.569339 0.000000 14 C 1.465182 3.684784 3.588167 0.000000 15 C 3.495328 5.159294 1.512053 2.340207 0.000000 16 C 2.549174 4.377598 3.728821 1.543727 2.423293 17 C 3.514321 5.041239 2.543937 2.444675 1.544749 18 C 1.402186 1.379532 4.394869 2.464870 3.846008 19 C 2.843979 1.413950 6.601641 4.304325 6.081249 20 C 1.382969 2.678512 5.550913 2.467427 4.614392 21 C 2.406783 2.387465 6.523974 3.728272 5.765575 22 H 7.144908 7.330730 3.762329 6.852715 5.217553 23 H 6.534479 7.504684 3.901468 6.009496 4.685899 24 H 4.268248 6.115282 5.097203 3.222586 3.742468 25 H 4.969638 6.801226 3.669462 3.632246 2.615904 26 H 3.242343 1.014309 5.887708 4.483309 5.678355 27 H 5.293965 6.405735 1.095797 4.374902 2.138676 28 H 4.142881 4.854783 1.094340 3.663453 2.146008 29 H 2.052820 4.387523 4.345256 1.096023 2.985814 30 H 4.215676 6.103809 2.143533 2.876688 1.101400 31 H 2.614890 3.981018 4.430922 2.202995 3.320005 32 H 3.698432 4.719643 2.612886 3.004696 2.182342 33 H 2.082189 3.760331 5.819573 2.585518 4.730842 34 H 3.388239 3.377677 7.453460 4.591805 6.665278 16 17 18 19 20 16 C 0.000000 17 C 1.549971 0.000000 18 C 3.061562 3.668901 0.000000 19 C 5.232177 6.103837 2.518538 0.000000 20 C 3.694164 4.796254 2.422673 2.430573 0.000000 21 C 4.863393 5.920267 2.848923 1.455726 1.349217 22 H 7.282052 6.164234 6.692415 8.281237 8.048012 23 H 6.905583 6.176655 6.772403 8.031598 7.030731 24 H 1.943741 2.691137 4.885366 6.858648 5.155692 25 H 2.595302 1.926434 5.428074 7.734168 6.060095 26 H 4.994139 5.474172 2.029390 2.072070 3.692709 27 H 4.170701 2.729641 5.197932 7.524186 6.498458 28 H 3.880467 2.841938 3.805822 5.971079 5.309760 29 H 2.146718 3.206927 3.335522 4.718040 2.472828 30 H 2.922786 2.175702 4.795243 6.911057 5.174732 31 H 1.092887 2.209780 2.791439 4.902121 3.760391 32 H 2.174893 1.090230 3.426394 5.943837 5.069511 33 H 3.855081 5.024230 3.363556 3.433457 1.084606 34 H 5.771016 6.888958 3.930465 2.187413 2.125607 21 22 23 24 25 21 C 0.000000 22 H 8.583659 0.000000 23 H 7.748048 3.516958 0.000000 24 H 6.347045 8.814566 8.299403 0.000000 25 H 7.317640 7.338892 6.938645 2.230253 0.000000 26 H 3.307762 7.283601 7.901165 6.722605 7.313629 27 H 7.496405 3.906669 4.506689 5.242098 3.500714 28 H 6.111320 3.423184 4.195743 5.484393 4.363767 29 H 3.821837 7.636025 6.326131 3.262468 3.901264 30 H 6.414760 5.723371 4.688090 3.754482 2.329227 31 H 4.735646 7.771197 7.726654 2.264421 3.362073 32 H 6.024596 5.817527 6.418778 3.433674 2.811558 33 H 2.132007 8.503328 7.064850 5.049709 5.988510 34 H 1.081592 9.422151 8.336613 7.124321 8.178472 26 27 28 29 30 26 H 0.000000 27 H 6.643033 0.000000 28 H 5.040149 1.795336 0.000000 29 H 5.283992 5.118735 4.582104 0.000000 30 H 6.694569 2.516339 3.049543 3.161862 0.000000 31 H 4.495874 4.827982 4.359097 2.856732 3.955435 32 H 4.961811 2.707498 2.531925 3.950333 3.042357 33 H 4.774031 6.757218 5.771565 2.117569 5.068477 34 H 4.220269 8.452054 7.085957 4.487132 7.225151 31 32 33 34 31 H 0.000000 32 H 2.369231 0.000000 33 H 4.119899 5.504689 0.000000 34 H 5.677966 7.060026 2.489392 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.975642 -1.088227 0.083873 2 8 0 -2.669416 -0.265730 0.533473 3 8 0 -4.350206 -1.799879 1.476035 4 8 0 -3.314473 -2.239453 -0.855048 5 8 0 1.395955 3.470811 0.760808 6 8 0 -0.737318 3.514204 -0.869641 7 8 0 0.112313 0.465298 0.839936 8 8 0 -5.101327 -0.373046 -0.543737 9 8 0 1.624095 -0.024537 -1.714513 10 8 0 4.935355 -2.925906 -0.479669 11 7 0 2.394445 0.098853 0.455652 12 7 0 3.285427 -1.448391 -1.049543 13 6 0 -1.912504 0.461952 -0.458240 14 6 0 1.380368 1.091389 0.820724 15 6 0 -0.877587 1.310109 0.245948 16 6 0 1.293504 2.331101 -0.095060 17 6 0 -0.123058 2.251217 -0.719064 18 6 0 2.372792 -0.435189 -0.840672 19 6 0 4.195004 -2.022703 -0.131888 20 6 0 3.234573 -0.420821 1.423499 21 6 0 4.113864 -1.417021 1.189362 22 1 0 -3.951606 -2.510210 -1.536869 23 1 0 -3.564307 -2.135781 1.938587 24 1 0 1.437950 4.249545 0.182135 25 1 0 -0.760633 3.913358 0.017096 26 1 0 3.287154 -1.839416 -1.985449 27 1 0 -2.585431 1.114015 -1.026353 28 1 0 -1.417211 -0.245256 -1.130640 29 1 0 1.654094 1.438435 1.823669 30 1 0 -1.370502 1.906446 1.029848 31 1 0 2.080837 2.340913 -0.852960 32 1 0 -0.061666 1.811858 -1.714954 33 1 0 3.140122 0.043852 2.398962 34 1 0 4.765161 -1.791891 1.967260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3900406 0.1553403 0.1251596 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.2545018463 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -1478.73200648 A.U. after 8 cycles Convg = 0.8001D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000063968 RMS 0.000010459 Step number 36 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.86D+00 RLast= 1.66D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00061 0.00183 0.00267 0.00356 0.00366 Eigenvalues --- 0.00384 0.00828 0.01256 0.01700 0.02124 Eigenvalues --- 0.02474 0.02609 0.02623 0.02688 0.02885 Eigenvalues --- 0.03218 0.03445 0.03687 0.03842 0.04314 Eigenvalues --- 0.04509 0.04725 0.05252 0.05265 0.05474 Eigenvalues --- 0.05842 0.05922 0.06156 0.06325 0.06695 Eigenvalues --- 0.07509 0.07928 0.08774 0.11577 0.11865 Eigenvalues --- 0.13792 0.14169 0.14276 0.14409 0.15094 Eigenvalues --- 0.15637 0.15949 0.15971 0.16002 0.16324 Eigenvalues --- 0.16995 0.17691 0.18415 0.19364 0.19961 Eigenvalues --- 0.21020 0.21243 0.21858 0.21934 0.22401 Eigenvalues --- 0.22655 0.23283 0.24570 0.24753 0.25159 Eigenvalues --- 0.25782 0.27537 0.28381 0.32406 0.33686 Eigenvalues --- 0.33905 0.33996 0.34233 0.34312 0.34922 Eigenvalues --- 0.36618 0.37569 0.38717 0.41562 0.43753 Eigenvalues --- 0.44187 0.45261 0.47708 0.48454 0.49625 Eigenvalues --- 0.51119 0.51744 0.52103 0.52803 0.57086 Eigenvalues --- 0.59908 0.60826 0.60966 0.63199 0.74981 Eigenvalues --- 0.77138 0.81283 0.93987 0.95833 0.98081 Eigenvalues --- 1.014771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.485 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.25942 -0.97510 -1.24792 1.36827 -0.13777 DIIS coeff's: -0.18884 -0.20180 0.08379 0.07178 0.01170 DIIS coeff's: -0.10627 0.06513 0.00053 -0.00496 0.01072 DIIS coeff's: -0.00869 Cosine: 0.716 > 0.500 Length: 1.749 GDIIS step was calculated using 16 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00345747 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03821 -0.00006 -0.00009 -0.00006 -0.00015 3.03806 R2 3.03821 -0.00000 0.00011 -0.00003 0.00009 3.03830 R3 3.07279 0.00001 -0.00008 0.00002 -0.00006 3.07273 R4 2.78537 0.00001 0.00006 -0.00004 0.00003 2.78540 R5 2.72929 0.00003 0.00020 -0.00000 0.00020 2.72948 R6 1.83646 0.00001 0.00006 -0.00003 0.00003 1.83649 R7 1.83618 0.00001 0.00010 -0.00005 0.00005 1.83622 R8 2.70035 0.00002 -0.00021 -0.00004 -0.00025 2.70011 R9 1.83513 -0.00001 0.00009 -0.00001 0.00008 1.83521 R10 2.66922 -0.00001 0.00032 -0.00008 0.00024 2.66945 R11 1.83816 0.00002 -0.00010 0.00005 -0.00005 1.83811 R12 2.67269 0.00001 0.00007 -0.00005 0.00002 2.67271 R13 2.70332 -0.00000 -0.00026 0.00010 -0.00017 2.70315 R14 2.30886 0.00001 0.00003 0.00001 0.00005 2.30890 R15 2.30271 -0.00001 -0.00002 -0.00000 -0.00002 2.30269 R16 2.76879 -0.00002 0.00008 0.00001 0.00010 2.76889 R17 2.64975 0.00003 0.00013 -0.00002 0.00010 2.64985 R18 2.61343 -0.00002 -0.00026 0.00004 -0.00021 2.61322 R19 2.60694 -0.00002 -0.00016 -0.00003 -0.00019 2.60675 R20 2.67198 0.00006 0.00030 0.00000 0.00030 2.67228 R21 1.91677 0.00000 0.00000 0.00000 0.00000 1.91677 R22 2.85737 -0.00000 0.00015 -0.00005 0.00010 2.85747 R23 2.07076 -0.00000 -0.00001 -0.00000 -0.00001 2.07074 R24 2.06800 -0.00000 -0.00003 -0.00000 -0.00003 2.06797 R25 2.91722 0.00001 -0.00022 0.00004 -0.00018 2.91705 R26 2.07118 -0.00000 -0.00004 -0.00002 -0.00006 2.07112 R27 2.91915 0.00000 0.00009 -0.00003 0.00007 2.91922 R28 2.08134 0.00000 0.00003 -0.00001 0.00002 2.08136 R29 2.92902 -0.00000 -0.00003 0.00001 -0.00002 2.92900 R30 2.06526 -0.00000 0.00014 -0.00001 0.00012 2.06538 R31 2.06024 0.00001 -0.00005 0.00000 -0.00005 2.06019 R32 2.75092 -0.00001 -0.00015 -0.00001 -0.00016 2.75076 R33 2.54965 0.00001 0.00007 0.00001 0.00008 2.54973 R34 2.04961 0.00000 0.00002 -0.00000 0.00002 2.04963 R35 2.04391 0.00000 0.00000 0.00000 0.00000 2.04392 A1 1.74526 0.00001 0.00018 0.00005 0.00023 1.74549 A2 1.76534 0.00000 -0.00012 0.00006 -0.00006 1.76527 A3 2.08442 -0.00001 -0.00004 -0.00008 -0.00012 2.08430 A4 1.85599 -0.00001 -0.00001 -0.00008 -0.00009 1.85590 A5 1.98838 0.00000 -0.00012 0.00004 -0.00008 1.98830 A6 1.99127 -0.00000 0.00012 -0.00000 0.00012 1.99139 A7 2.08464 -0.00001 -0.00020 -0.00006 -0.00026 2.08438 A8 1.95707 0.00000 0.00002 0.00002 0.00004 1.95710 A9 1.91330 0.00000 0.00007 0.00002 0.00008 1.91338 A10 1.86061 0.00001 -0.00044 0.00001 -0.00043 1.86018 A11 1.85476 0.00000 0.00059 -0.00011 0.00048 1.85524 A12 1.93194 -0.00000 0.00063 0.00004 0.00064 1.93258 A13 2.06880 -0.00000 -0.00004 0.00003 -0.00001 2.06879 A14 2.09512 0.00000 0.00024 0.00001 0.00026 2.09537 A15 2.10978 0.00000 0.00009 -0.00002 0.00007 2.10985 A16 2.24673 0.00000 -0.00000 0.00003 0.00002 2.24675 A17 2.00862 0.00000 0.00021 -0.00005 0.00016 2.00878 A18 2.02768 -0.00000 -0.00016 0.00003 -0.00014 2.02754 A19 1.89815 0.00000 -0.00010 0.00008 -0.00002 1.89813 A20 1.91131 -0.00000 0.00002 -0.00003 -0.00001 1.91130 A21 1.91080 -0.00000 -0.00010 0.00002 -0.00009 1.91072 A22 1.90496 0.00000 0.00015 -0.00004 0.00011 1.90507 A23 1.91652 -0.00000 -0.00000 -0.00005 -0.00006 1.91646 A24 1.92190 0.00000 0.00003 0.00003 0.00006 1.92197 A25 1.90080 0.00000 0.00002 0.00008 0.00011 1.90091 A26 1.88926 0.00000 0.00004 0.00001 0.00004 1.88930 A27 1.93014 -0.00000 -0.00021 -0.00005 -0.00026 1.92988 A28 2.02099 0.00000 -0.00003 -0.00001 -0.00004 2.02095 A29 1.84383 0.00000 0.00002 -0.00006 -0.00005 1.84378 A30 1.87824 -0.00000 0.00015 0.00002 0.00018 1.87841 A31 1.91318 -0.00000 0.00008 -0.00007 0.00002 1.91320 A32 1.85582 0.00000 0.00055 -0.00000 0.00053 1.85635 A33 1.91124 -0.00000 -0.00019 -0.00005 -0.00024 1.91100 A34 1.96613 -0.00000 -0.00018 -0.00006 -0.00023 1.96590 A35 1.90589 0.00000 -0.00018 0.00004 -0.00015 1.90574 A36 1.91066 0.00000 -0.00006 0.00014 0.00008 1.91074 A37 1.85580 0.00001 -0.00004 -0.00002 -0.00006 1.85574 A38 1.92598 -0.00000 0.00008 -0.00004 0.00003 1.92601 A39 1.93536 -0.00000 0.00001 0.00004 0.00005 1.93541 A40 1.82230 -0.00001 0.00023 -0.00001 0.00022 1.82252 A41 1.95850 -0.00000 -0.00011 -0.00000 -0.00011 1.95839 A42 1.96025 0.00000 -0.00015 0.00003 -0.00011 1.96013 A43 1.98114 0.00000 -0.00013 0.00012 -0.00000 1.98114 A44 1.97608 -0.00001 -0.00008 -0.00006 -0.00014 1.97594 A45 1.86236 0.00001 -0.00032 -0.00002 -0.00035 1.86201 A46 1.79908 0.00001 0.00024 0.00004 0.00027 1.79935 A47 1.93118 -0.00001 0.00018 0.00002 0.00019 1.93137 A48 1.91459 -0.00000 0.00016 -0.00010 0.00006 1.91465 A49 2.14440 -0.00000 -0.00013 0.00002 -0.00011 2.14429 A50 2.14594 0.00001 0.00018 -0.00003 0.00014 2.14608 A51 1.99269 -0.00000 -0.00004 0.00002 -0.00002 1.99267 A52 2.10212 -0.00001 -0.00014 -0.00001 -0.00015 2.10198 A53 2.21593 0.00001 0.00015 0.00003 0.00018 2.21611 A54 1.96513 -0.00001 -0.00001 -0.00002 -0.00003 1.96510 A55 2.15544 0.00001 0.00005 -0.00000 0.00005 2.15548 A56 1.99931 -0.00000 0.00007 -0.00001 0.00006 1.99937 A57 2.12840 -0.00001 -0.00012 0.00001 -0.00011 2.12829 A58 2.09559 0.00000 -0.00001 0.00001 -0.00000 2.09559 A59 2.06577 -0.00000 0.00006 0.00001 0.00007 2.06584 A60 2.12179 -0.00000 -0.00005 -0.00002 -0.00007 2.12172 D1 3.05421 0.00002 0.00130 0.00036 0.00166 3.05588 D2 1.15145 0.00002 0.00130 0.00041 0.00171 1.15316 D3 -1.04894 0.00002 0.00127 0.00041 0.00168 -1.04726 D4 -0.73180 -0.00003 -0.00279 -0.00102 -0.00380 -0.73560 D5 1.09812 -0.00002 -0.00286 -0.00095 -0.00381 1.09431 D6 -2.97645 -0.00002 -0.00280 -0.00098 -0.00378 -2.98024 D7 -2.63170 0.00002 -0.00080 0.00014 -0.00066 -2.63237 D8 1.83612 0.00001 -0.00095 0.00008 -0.00087 1.83526 D9 -0.37075 0.00002 -0.00087 0.00009 -0.00078 -0.37153 D10 2.99059 -0.00002 -0.00356 -0.00108 -0.00464 2.98595 D11 0.91024 -0.00002 -0.00369 -0.00106 -0.00475 0.90549 D12 -1.19851 -0.00002 -0.00368 -0.00108 -0.00477 -1.20328 D13 3.03785 0.00000 0.00737 0.00037 0.00775 3.04560 D14 -1.27905 0.00000 0.00766 0.00033 0.00799 -1.27106 D15 0.90434 0.00000 0.00753 0.00036 0.00789 0.91224 D16 1.04348 0.00000 -0.00582 -0.00048 -0.00630 1.03718 D17 -0.99991 -0.00000 -0.00598 -0.00057 -0.00654 -1.00646 D18 -3.10787 0.00000 -0.00590 -0.00040 -0.00630 -3.11417 D19 -2.41419 0.00000 0.00345 0.00013 0.00358 -2.41061 D20 -0.20334 0.00000 0.00345 0.00018 0.00363 -0.19971 D21 1.85022 -0.00000 0.00354 0.00018 0.00372 1.85394 D22 2.56144 -0.00000 -0.00371 -0.00031 -0.00402 2.55742 D23 0.43149 -0.00000 -0.00387 -0.00020 -0.00408 0.42742 D24 -1.63122 -0.00000 -0.00401 -0.00033 -0.00434 -1.63556 D25 1.16947 0.00000 -0.00087 0.00004 -0.00083 1.16864 D26 -0.96362 0.00000 -0.00091 -0.00003 -0.00094 -0.96456 D27 -3.04007 0.00000 -0.00110 -0.00001 -0.00111 -3.04117 D28 -1.82580 -0.00000 -0.00322 -0.00008 -0.00331 -1.82911 D29 2.32429 -0.00001 -0.00327 -0.00015 -0.00341 2.32088 D30 0.24785 -0.00001 -0.00345 -0.00013 -0.00358 0.24427 D31 0.11783 0.00000 -0.00069 0.00000 -0.00069 0.11714 D32 -3.04193 0.00000 -0.00039 0.00012 -0.00027 -3.04220 D33 3.11183 0.00001 0.00170 0.00013 0.00182 3.11365 D34 -0.04793 0.00001 0.00200 0.00024 0.00224 -0.04569 D35 3.04010 0.00000 0.00112 0.00008 0.00120 3.04130 D36 -0.11036 0.00000 0.00121 0.00014 0.00135 -0.10901 D37 0.04832 -0.00000 -0.00128 -0.00005 -0.00133 0.04700 D38 -3.10214 -0.00000 -0.00118 0.00001 -0.00117 -3.10332 D39 -3.13089 -0.00002 -0.00149 -0.00041 -0.00190 -3.13279 D40 0.02888 -0.00002 -0.00179 -0.00053 -0.00231 0.02657 D41 -0.00932 0.00001 0.00138 0.00002 0.00140 -0.00792 D42 -3.13272 0.00001 0.00108 -0.00010 0.00098 -3.13174 D43 3.13370 0.00001 0.00059 0.00053 0.00112 3.13482 D44 -0.00587 0.00002 0.00066 0.00053 0.00120 -0.00468 D45 0.01230 -0.00001 -0.00231 0.00010 -0.00221 0.01010 D46 -3.12727 -0.00001 -0.00224 0.00010 -0.00213 -3.12940 D47 1.19427 -0.00000 -0.00025 -0.00016 -0.00041 1.19386 D48 -3.02634 -0.00000 0.00037 -0.00025 0.00012 -3.02622 D49 -0.89952 0.00000 0.00004 -0.00008 -0.00004 -0.89956 D50 -3.00460 -0.00000 -0.00020 -0.00018 -0.00037 -3.00497 D51 -0.94203 -0.00000 0.00043 -0.00026 0.00016 -0.94187 D52 1.18479 -0.00000 0.00010 -0.00010 0.00000 1.18479 D53 -0.89627 0.00000 -0.00007 -0.00020 -0.00026 -0.89653 D54 1.16631 0.00000 0.00056 -0.00028 0.00027 1.16658 D55 -2.99006 0.00000 0.00023 -0.00012 0.00011 -2.98995 D56 1.93093 -0.00000 -0.00144 -0.00014 -0.00158 1.92935 D57 -0.10599 -0.00000 -0.00161 -0.00008 -0.00169 -0.10768 D58 -2.23347 0.00000 -0.00152 -0.00011 -0.00163 -2.23510 D59 -2.21304 -0.00000 -0.00140 -0.00003 -0.00144 -2.21448 D60 2.03322 -0.00000 -0.00158 0.00003 -0.00155 2.03167 D61 -0.09427 0.00000 -0.00149 -0.00000 -0.00149 -0.09575 D62 -0.15559 0.00000 -0.00129 -0.00010 -0.00139 -0.15699 D63 -2.19252 0.00000 -0.00146 -0.00004 -0.00150 -2.19402 D64 1.96319 0.00000 -0.00137 -0.00007 -0.00144 1.96175 D65 -2.61568 0.00000 0.00271 0.00012 0.00283 -2.61285 D66 -0.47147 -0.00000 0.00270 0.00014 0.00284 -0.46863 D67 1.57434 -0.00000 0.00308 0.00006 0.00314 1.57748 D68 1.57154 0.00000 0.00236 0.00024 0.00260 1.57414 D69 -2.56743 -0.00000 0.00235 0.00026 0.00260 -2.56483 D70 -0.52163 -0.00000 0.00273 0.00018 0.00291 -0.51872 D71 -0.55258 0.00000 0.00276 0.00013 0.00288 -0.54969 D72 1.59163 -0.00000 0.00275 0.00015 0.00289 1.59452 D73 -2.64575 -0.00000 0.00313 0.00007 0.00320 -2.64255 D74 0.50219 -0.00000 -0.00082 0.00016 -0.00065 0.50153 D75 -1.64540 -0.00001 -0.00077 0.00002 -0.00075 -1.64615 D76 2.58030 -0.00000 -0.00117 0.00002 -0.00114 2.57916 D77 2.48988 0.00001 -0.00071 0.00012 -0.00060 2.48928 D78 0.34230 0.00000 -0.00067 -0.00002 -0.00069 0.34160 D79 -1.71519 0.00001 -0.00106 -0.00002 -0.00108 -1.71628 D80 -1.66697 -0.00000 -0.00078 0.00013 -0.00066 -1.66763 D81 2.46863 -0.00000 -0.00074 -0.00001 -0.00075 2.46788 D82 0.41114 -0.00000 -0.00113 -0.00001 -0.00114 0.41000 D83 -3.13823 -0.00000 0.00036 -0.00026 0.00010 -3.13813 D84 -0.00585 -0.00000 0.00050 -0.00026 0.00024 -0.00560 D85 0.00118 -0.00001 0.00028 -0.00027 0.00002 0.00120 D86 3.13356 -0.00000 0.00043 -0.00026 0.00016 3.13373 D87 -0.02266 0.00000 0.00004 0.00006 0.00011 -0.02255 D88 3.12844 -0.00000 -0.00010 0.00006 -0.00004 3.12840 D89 3.12844 0.00000 -0.00006 0.00000 -0.00006 3.12839 D90 -0.00364 -0.00000 -0.00021 -0.00000 -0.00021 -0.00384 Item Value Threshold Converged? Maximum Force 0.000064 0.002500 YES RMS Force 0.000010 0.001667 YES Maximum Displacement 0.013319 0.010000 NO RMS Displacement 0.003456 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607672 0.000000 3 O 1.607796 2.463362 0.000000 4 O 1.626017 2.497782 2.588344 0.000000 5 O 7.078359 5.527589 7.831830 7.579365 0.000000 6 O 5.706978 4.471973 6.840355 6.306122 2.685007 7 O 4.439172 2.892271 5.046491 4.687777 3.268103 8 O 1.473969 2.661823 2.584461 2.602625 7.658633 9 O 5.968725 4.843628 6.995136 5.474520 4.290255 10 O 9.113809 8.115911 9.556234 8.286297 7.415056 11 N 6.489123 5.074940 7.081305 6.308066 3.530296 12 N 7.352296 6.267281 8.046530 6.646242 5.572634 13 C 2.636765 1.444379 3.847314 3.069970 4.635752 14 C 5.829928 4.280710 6.454094 5.998648 2.379995 15 C 3.920816 2.403563 4.821591 4.446129 3.179157 16 C 6.283626 4.779429 7.169314 6.536815 1.428835 17 C 5.160504 3.793149 6.252965 5.512650 2.446306 18 C 6.443502 5.222575 7.237418 5.963822 4.333958 19 C 8.225116 7.113275 8.698821 7.547572 6.229746 20 C 7.366565 5.973486 7.714618 7.173447 4.353923 21 C 8.173543 6.911431 8.482720 7.752569 5.608246 22 H 2.156295 3.311852 3.120676 0.971686 8.347849 23 H 2.169532 2.506242 0.971830 2.804953 7.583732 24 H 7.598195 6.110536 8.468365 8.107887 0.971151 25 H 5.940965 4.620518 6.898438 6.716528 2.328176 26 H 7.582169 6.648032 8.380134 6.704166 6.271138 27 H 2.828946 2.084259 4.225705 3.433822 4.961181 28 H 2.956740 2.082733 4.222270 2.769341 5.029130 29 H 6.413894 4.825106 6.835008 6.741867 2.308095 30 H 4.078479 2.579099 4.775570 4.952347 3.192369 31 H 7.021722 5.592199 7.996053 7.078882 2.085629 32 H 5.191785 4.020989 6.451184 5.267904 3.317213 33 H 7.573739 6.113410 7.777653 7.588123 4.178078 34 H 8.973594 7.725693 9.136606 8.576534 6.362773 6 7 8 9 10 6 O 0.000000 7 O 3.596986 0.000000 8 O 5.849545 5.457917 0.000000 9 O 4.336343 3.007331 6.825840 0.000000 10 O 8.589964 6.042991 10.353080 4.572511 0.000000 11 N 4.819209 2.343234 7.573698 2.306140 4.059549 12 N 6.389805 4.159404 8.463781 2.286844 2.286974 13 C 3.297810 2.405224 3.296343 3.775347 7.635068 14 C 3.634756 1.414339 6.782132 2.780593 5.519873 15 C 2.474446 1.430447 4.612063 3.442753 7.227951 16 C 2.474643 2.398015 6.954645 2.878573 6.406171 17 C 1.412614 2.382738 5.626851 3.035041 7.240785 18 C 5.026275 2.956971 7.473741 1.221819 3.591722 19 C 7.450896 4.879996 9.447528 3.620525 1.218533 20 C 6.042485 3.299378 8.565664 3.549307 3.576354 21 C 7.216601 4.437889 9.435145 4.070757 2.395274 22 H 6.862048 5.574060 2.622475 6.101805 8.959083 23 H 6.917117 4.640385 3.410761 6.682595 8.873216 24 H 2.519026 4.060450 8.032193 4.681731 8.012815 25 H 0.972686 3.648651 6.117431 4.918812 8.915543 26 H 6.788848 4.834854 8.628804 2.476685 2.482688 27 H 3.035367 3.343939 2.958731 4.405237 8.548798 28 H 3.831049 2.593814 3.734575 3.093441 6.918116 29 H 4.157674 2.071474 7.384234 3.828854 5.926062 30 H 2.567237 2.076229 4.641706 4.494242 8.087443 31 H 3.052904 3.203459 7.680573 2.561484 6.001064 32 H 2.017020 2.895348 5.612644 2.491300 6.994584 33 H 6.144740 3.433933 8.764431 4.384493 4.508751 34 H 8.152687 5.295320 10.282094 5.152298 2.702449 11 12 13 14 15 11 N 0.000000 12 N 2.335202 0.000000 13 C 4.414329 5.562203 0.000000 14 C 1.465233 3.684776 3.587366 0.000000 15 C 3.494471 5.156615 1.512105 2.340662 0.000000 16 C 2.549107 4.377693 3.728166 1.543634 2.423570 17 C 3.513675 5.039775 2.543814 2.444802 1.544783 18 C 1.402242 1.379431 4.388140 2.464955 3.843281 19 C 2.843965 1.414110 6.597101 4.304470 6.080259 20 C 1.382856 2.678466 5.549966 2.467558 4.615366 21 C 2.406751 2.387498 6.522195 3.728470 5.766189 22 H 7.146143 7.327348 3.763121 6.855916 5.219327 23 H 6.537443 7.502088 3.903462 6.014735 4.689573 24 H 4.270485 6.118517 5.093159 3.222568 3.738742 25 H 4.971074 6.802163 3.667619 3.633379 2.613658 26 H 3.242369 1.014311 5.879709 4.483430 5.675313 27 H 5.290655 6.398104 1.095790 4.374446 2.138796 28 H 4.137238 4.845133 1.094323 3.661138 2.146001 29 H 2.052804 4.387451 4.346290 1.095989 2.987702 30 H 4.216969 6.102798 2.143479 2.879061 1.101411 31 H 2.614751 3.981600 4.429423 2.202882 3.320034 32 H 3.698101 4.718270 2.612065 3.005397 2.182492 33 H 2.082139 3.760299 5.821097 2.585736 4.733357 34 H 3.388164 3.377766 7.453016 4.591974 6.666703 16 17 18 19 20 16 C 0.000000 17 C 1.549962 0.000000 18 C 3.061965 3.667599 0.000000 19 C 5.231615 6.102746 2.518607 0.000000 20 C 3.693007 4.795783 2.422671 2.430532 0.000000 21 C 4.862264 5.919577 2.848968 1.455639 1.349261 22 H 7.284044 6.165763 6.689925 8.281798 8.052847 23 H 6.909980 6.179972 6.770738 8.033454 7.038527 24 H 1.943363 2.686918 4.887974 6.861487 5.157163 25 H 2.598467 1.926851 5.428993 7.735414 6.061592 26 H 4.994374 5.472626 2.029404 2.072127 3.692684 27 H 4.170365 2.729480 5.191027 7.519068 6.497400 28 H 3.878665 2.841842 3.796759 5.964011 5.306309 29 H 2.146746 3.207696 3.335596 4.717922 2.472607 30 H 2.924678 2.175798 4.794153 6.912098 5.178281 31 H 1.092951 2.209739 2.792667 4.901022 3.758021 32 H 2.174910 1.090204 3.425348 5.942798 5.069186 33 H 3.853604 5.024282 3.363607 3.433382 1.084617 34 H 5.769478 6.888367 3.930516 2.187383 2.125611 21 22 23 24 25 21 C 0.000000 22 H 8.588088 0.000000 23 H 7.755037 3.514603 0.000000 24 H 6.349024 8.812029 8.300584 0.000000 25 H 7.319105 7.336225 6.938384 2.229071 0.000000 26 H 3.307742 7.278474 7.896670 6.725722 7.314374 27 H 7.494261 3.904226 4.507428 5.237999 3.499462 28 H 6.106922 3.426937 4.197475 5.480164 4.362719 29 H 3.821670 7.640566 6.333920 3.263305 3.903482 30 H 6.417866 5.723299 4.691718 3.751571 2.325593 31 H 4.733248 7.772548 7.730236 2.266648 3.366337 32 H 6.023964 5.819013 6.421391 3.429903 2.811710 33 H 2.131994 8.510841 7.076661 5.050268 5.990240 34 H 1.081594 9.428786 8.346526 7.125805 8.179946 26 27 28 29 30 26 H 0.000000 27 H 6.634133 0.000000 28 H 5.029812 1.795356 0.000000 29 H 5.284021 5.120415 4.581090 0.000000 30 H 6.692831 2.516354 3.049465 3.166559 0.000000 31 H 4.496774 4.826539 4.356293 2.856240 3.957005 32 H 4.960304 2.705461 2.531849 3.951277 3.041982 33 H 4.774030 6.758768 5.770471 2.117299 5.073987 34 H 4.220302 8.451207 7.082796 4.486837 7.229310 31 32 33 34 31 H 0.000000 32 H 2.368987 0.000000 33 H 4.116812 5.504846 0.000000 34 H 5.674760 7.059457 2.489285 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.974892 -1.087292 0.084687 2 8 0 -2.666990 -0.267413 0.533907 3 8 0 -4.351753 -1.797069 1.477240 4 8 0 -3.315998 -2.240812 -0.852960 5 8 0 1.397534 3.472126 0.756926 6 8 0 -0.736678 3.513658 -0.871776 7 8 0 0.112944 0.468325 0.843563 8 8 0 -5.098696 -0.369955 -0.543864 9 8 0 1.617800 -0.029517 -1.712137 10 8 0 4.933395 -2.927165 -0.479933 11 7 0 2.394112 0.098843 0.455615 12 7 0 3.280424 -1.452364 -1.048173 13 6 0 -1.909521 0.459322 -0.458227 14 6 0 1.381631 1.093041 0.820803 15 6 0 -0.876875 1.310440 0.245836 16 6 0 1.294377 2.331152 -0.096952 17 6 0 -0.122463 2.250627 -0.720221 18 6 0 2.368886 -0.438287 -0.839428 19 6 0 4.193917 -2.023298 -0.132055 20 6 0 3.238244 -0.417140 1.421789 21 6 0 4.117338 -1.413537 1.187495 22 1 0 -3.953687 -2.511245 -1.534424 23 1 0 -3.567195 -2.137473 1.938810 24 1 0 1.432069 4.250202 0.176807 25 1 0 -0.765199 3.911520 0.015360 26 1 0 3.280325 -1.845122 -1.983356 27 1 0 -2.582513 1.109145 -1.028812 28 1 0 -1.412120 -0.248647 -1.128238 29 1 0 1.657440 1.441387 1.822689 30 1 0 -1.372016 1.907674 1.027662 31 1 0 2.081351 2.339493 -0.855335 32 1 0 -0.061538 1.810696 -1.715857 33 1 0 3.147186 0.050450 2.396192 34 1 0 4.771863 -1.785386 1.964137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3900662 0.1554100 0.1251922 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.4028248075 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -1478.73200697 A.U. after 9 cycles Convg = 0.5208D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000038047 RMS 0.000008401 Step number 37 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 2.65D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00060 0.00172 0.00257 0.00350 0.00359 Eigenvalues --- 0.00366 0.00807 0.01247 0.01418 0.01925 Eigenvalues --- 0.02442 0.02609 0.02623 0.02682 0.02977 Eigenvalues --- 0.03217 0.03471 0.03686 0.03844 0.04314 Eigenvalues --- 0.04509 0.04624 0.05227 0.05270 0.05475 Eigenvalues --- 0.05841 0.05928 0.06158 0.06328 0.06698 Eigenvalues --- 0.07491 0.07936 0.08772 0.11573 0.11868 Eigenvalues --- 0.13796 0.14187 0.14234 0.14412 0.15111 Eigenvalues --- 0.15692 0.15912 0.15953 0.16043 0.16331 Eigenvalues --- 0.16976 0.17644 0.18522 0.19269 0.19950 Eigenvalues --- 0.21040 0.21318 0.21857 0.21935 0.22422 Eigenvalues --- 0.22685 0.23282 0.24561 0.24727 0.25152 Eigenvalues --- 0.25781 0.27495 0.28383 0.32661 0.33706 Eigenvalues --- 0.33912 0.34004 0.34234 0.34313 0.34910 Eigenvalues --- 0.36615 0.37564 0.39040 0.41565 0.43080 Eigenvalues --- 0.44302 0.45394 0.47675 0.48450 0.49553 Eigenvalues --- 0.51122 0.51780 0.52099 0.52656 0.57193 Eigenvalues --- 0.59839 0.60728 0.60901 0.61647 0.74939 Eigenvalues --- 0.77128 0.81623 0.93954 0.95755 0.98582 Eigenvalues --- 1.013991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.190 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.85409 -1.01964 -0.17380 0.63330 -0.10732 DIIS coeff's: -0.23301 -0.16367 0.24701 -0.01184 -0.03928 DIIS coeff's: -0.04146 0.06902 -0.00943 -0.00298 0.00277 DIIS coeff's: -0.00910 0.00343 0.00191 Cosine: 0.669 > 0.500 Length: 2.040 GDIIS step was calculated using 18 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.00232114 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03806 -0.00004 -0.00012 -0.00003 -0.00015 3.03791 R2 3.03830 -0.00003 0.00001 -0.00003 -0.00001 3.03828 R3 3.07273 0.00004 0.00001 0.00003 0.00004 3.07276 R4 2.78540 -0.00001 0.00002 -0.00002 0.00000 2.78540 R5 2.72948 -0.00001 0.00010 -0.00003 0.00007 2.72955 R6 1.83649 -0.00001 0.00002 -0.00002 0.00000 1.83650 R7 1.83622 -0.00001 0.00002 -0.00002 -0.00000 1.83622 R8 2.70011 0.00000 -0.00009 -0.00003 -0.00012 2.69998 R9 1.83521 -0.00000 -0.00002 0.00003 0.00001 1.83521 R10 2.66945 -0.00001 0.00002 0.00004 0.00006 2.66951 R11 1.83811 0.00001 0.00003 -0.00002 0.00001 1.83812 R12 2.67271 -0.00001 0.00001 -0.00006 -0.00005 2.67266 R13 2.70315 0.00003 -0.00001 0.00005 0.00004 2.70320 R14 2.30890 0.00001 0.00002 0.00001 0.00003 2.30893 R15 2.30269 -0.00001 -0.00003 0.00000 -0.00003 2.30267 R16 2.76889 -0.00000 0.00002 0.00002 0.00004 2.76893 R17 2.64985 -0.00001 0.00007 -0.00004 0.00002 2.64988 R18 2.61322 0.00002 -0.00009 0.00003 -0.00006 2.61316 R19 2.60675 0.00001 -0.00007 0.00000 -0.00007 2.60668 R20 2.67228 -0.00000 0.00019 -0.00004 0.00015 2.67243 R21 1.91677 -0.00000 0.00000 0.00000 0.00000 1.91677 R22 2.85747 0.00000 0.00003 0.00003 0.00006 2.85753 R23 2.07074 0.00000 -0.00001 0.00001 0.00000 2.07075 R24 2.06797 0.00000 -0.00003 0.00001 -0.00002 2.06795 R25 2.91705 0.00001 0.00005 -0.00004 0.00001 2.91706 R26 2.07112 0.00000 -0.00004 0.00002 -0.00002 2.07110 R27 2.91922 -0.00001 0.00004 -0.00004 0.00000 2.91922 R28 2.08136 -0.00000 0.00000 -0.00002 -0.00002 2.08135 R29 2.92900 0.00001 -0.00003 0.00006 0.00003 2.92903 R30 2.06538 -0.00000 0.00001 0.00002 0.00004 2.06541 R31 2.06019 0.00001 0.00001 0.00001 0.00002 2.06020 R32 2.75076 0.00002 -0.00002 0.00000 -0.00002 2.75074 R33 2.54973 -0.00001 0.00004 -0.00002 0.00002 2.54975 R34 2.04963 -0.00000 0.00002 -0.00001 0.00001 2.04964 R35 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 A1 1.74549 0.00000 0.00013 0.00002 0.00015 1.74565 A2 1.76527 0.00001 -0.00001 0.00006 0.00005 1.76533 A3 2.08430 -0.00001 -0.00008 -0.00005 -0.00013 2.08417 A4 1.85590 -0.00001 -0.00009 -0.00006 -0.00015 1.85575 A5 1.98830 0.00001 -0.00001 0.00000 -0.00001 1.98829 A6 1.99139 0.00000 0.00006 0.00003 0.00008 1.99147 A7 2.08438 -0.00000 -0.00010 -0.00001 -0.00011 2.08427 A8 1.95710 0.00001 0.00005 0.00003 0.00008 1.95719 A9 1.91338 0.00000 0.00007 -0.00003 0.00004 1.91342 A10 1.86018 0.00001 -0.00003 -0.00005 -0.00008 1.86011 A11 1.85524 -0.00000 0.00010 0.00009 0.00019 1.85543 A12 1.93258 0.00000 0.00023 0.00000 0.00026 1.93284 A13 2.06879 0.00000 0.00002 0.00000 0.00001 2.06880 A14 2.09537 -0.00000 0.00009 -0.00000 0.00009 2.09547 A15 2.10985 -0.00000 0.00002 -0.00001 0.00001 2.10986 A16 2.24675 -0.00000 0.00003 -0.00001 0.00002 2.24677 A17 2.00878 -0.00001 0.00004 -0.00001 0.00003 2.00881 A18 2.02754 0.00001 -0.00003 0.00002 -0.00002 2.02752 A19 1.89813 0.00000 0.00005 -0.00004 0.00002 1.89815 A20 1.91130 -0.00000 0.00000 0.00003 0.00003 1.91133 A21 1.91072 -0.00000 -0.00010 -0.00001 -0.00011 1.91061 A22 1.90507 0.00000 0.00007 -0.00005 0.00002 1.90509 A23 1.91646 -0.00000 -0.00005 0.00006 0.00001 1.91647 A24 1.92197 0.00000 0.00003 0.00000 0.00004 1.92200 A25 1.90091 -0.00000 0.00007 -0.00003 0.00004 1.90094 A26 1.88930 0.00001 -0.00001 0.00003 0.00003 1.88933 A27 1.92988 0.00000 -0.00010 0.00002 -0.00008 1.92979 A28 2.02095 -0.00001 0.00002 -0.00007 -0.00006 2.02090 A29 1.84378 0.00000 -0.00002 0.00004 0.00002 1.84380 A30 1.87841 -0.00000 0.00004 0.00000 0.00005 1.87846 A31 1.91320 0.00000 -0.00003 0.00005 0.00001 1.91321 A32 1.85635 -0.00000 0.00015 0.00001 0.00017 1.85652 A33 1.91100 -0.00000 -0.00005 -0.00012 -0.00017 1.91083 A34 1.96590 0.00000 -0.00008 -0.00000 -0.00009 1.96581 A35 1.90574 0.00000 -0.00005 0.00005 0.00001 1.90575 A36 1.91074 0.00000 0.00006 -0.00000 0.00006 1.91080 A37 1.85574 0.00000 0.00010 0.00006 0.00016 1.85590 A38 1.92601 0.00001 0.00000 -0.00001 -0.00001 1.92600 A39 1.93541 -0.00000 0.00001 0.00001 0.00002 1.93543 A40 1.82252 -0.00001 0.00004 0.00000 0.00005 1.82257 A41 1.95839 -0.00000 -0.00009 -0.00001 -0.00011 1.95829 A42 1.96013 0.00000 -0.00006 -0.00004 -0.00010 1.96003 A43 1.98114 -0.00000 0.00007 -0.00007 -0.00000 1.98114 A44 1.97594 -0.00000 -0.00004 0.00000 -0.00004 1.97590 A45 1.86201 0.00001 -0.00006 0.00009 0.00003 1.86205 A46 1.79935 0.00001 0.00012 0.00002 0.00016 1.79950 A47 1.93137 -0.00000 0.00000 -0.00006 -0.00005 1.93132 A48 1.91465 -0.00000 -0.00009 -0.00000 -0.00010 1.91455 A49 2.14429 0.00000 -0.00005 0.00001 -0.00004 2.14426 A50 2.14608 -0.00001 0.00006 -0.00003 0.00003 2.14611 A51 1.99267 0.00001 -0.00001 0.00002 0.00001 1.99268 A52 2.10198 0.00001 -0.00006 0.00002 -0.00004 2.10194 A53 2.21611 -0.00000 0.00010 -0.00003 0.00008 2.21619 A54 1.96510 -0.00000 -0.00004 0.00000 -0.00004 1.96506 A55 2.15548 -0.00000 0.00004 -0.00001 0.00003 2.15551 A56 1.99937 -0.00000 0.00003 -0.00001 0.00001 1.99939 A57 2.12829 0.00000 -0.00007 0.00003 -0.00004 2.12825 A58 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A59 2.06584 -0.00000 0.00000 0.00001 0.00001 2.06585 A60 2.12172 0.00000 -0.00000 -0.00002 -0.00002 2.12170 D1 3.05588 0.00002 0.00030 0.00040 0.00070 3.05657 D2 1.15316 0.00002 0.00035 0.00045 0.00080 1.15396 D3 -1.04726 0.00002 0.00034 0.00039 0.00073 -1.04654 D4 -0.73560 -0.00002 -0.00228 -0.00088 -0.00315 -0.73876 D5 1.09431 -0.00001 -0.00226 -0.00082 -0.00308 1.09123 D6 -2.98024 -0.00002 -0.00226 -0.00083 -0.00310 -2.98333 D7 -2.63237 0.00002 0.00054 -0.00002 0.00051 -2.63185 D8 1.83526 0.00002 0.00042 -0.00005 0.00037 1.83563 D9 -0.37153 0.00002 0.00046 -0.00002 0.00044 -0.37108 D10 2.98595 -0.00001 -0.00355 -0.00085 -0.00440 2.98155 D11 0.90549 -0.00001 -0.00366 -0.00079 -0.00445 0.90104 D12 -1.20328 -0.00001 -0.00364 -0.00080 -0.00445 -1.20773 D13 3.04560 0.00000 0.00099 0.00009 0.00108 3.04668 D14 -1.27106 -0.00000 0.00110 0.00011 0.00121 -1.26985 D15 0.91224 0.00000 0.00103 0.00006 0.00109 0.91333 D16 1.03718 0.00001 -0.00165 0.00037 -0.00127 1.03591 D17 -1.00646 0.00000 -0.00182 0.00039 -0.00144 -1.00789 D18 -3.11417 0.00000 -0.00164 0.00033 -0.00131 -3.11548 D19 -2.41061 0.00001 0.00135 0.00001 0.00137 -2.40924 D20 -0.19971 0.00000 0.00141 -0.00007 0.00134 -0.19837 D21 1.85394 0.00000 0.00140 -0.00003 0.00137 1.85531 D22 2.55742 -0.00000 -0.00155 -0.00002 -0.00157 2.55585 D23 0.42742 -0.00000 -0.00152 -0.00005 -0.00157 0.42584 D24 -1.63556 0.00000 -0.00166 0.00000 -0.00165 -1.63722 D25 1.16864 -0.00000 -0.00044 -0.00008 -0.00051 1.16813 D26 -0.96456 -0.00000 -0.00049 -0.00005 -0.00054 -0.96511 D27 -3.04117 0.00000 -0.00053 -0.00005 -0.00058 -3.04175 D28 -1.82911 0.00000 -0.00140 -0.00002 -0.00141 -1.83052 D29 2.32088 -0.00000 -0.00145 0.00001 -0.00144 2.31944 D30 0.24427 0.00000 -0.00150 0.00002 -0.00148 0.24279 D31 0.11714 0.00000 -0.00016 0.00004 -0.00013 0.11702 D32 -3.04220 0.00000 -0.00002 0.00007 0.00005 -3.04215 D33 3.11365 -0.00000 0.00081 -0.00003 0.00079 3.11443 D34 -0.04569 -0.00000 0.00096 0.00001 0.00096 -0.04473 D35 3.04130 0.00000 0.00053 0.00006 0.00058 3.04189 D36 -0.10901 0.00000 0.00055 0.00005 0.00060 -0.10841 D37 0.04700 0.00000 -0.00046 0.00012 -0.00034 0.04666 D38 -3.10332 0.00000 -0.00043 0.00012 -0.00032 -3.10364 D39 -3.13279 -0.00001 -0.00106 -0.00030 -0.00136 -3.13415 D40 0.02657 -0.00001 -0.00120 -0.00034 -0.00154 0.02504 D41 -0.00792 -0.00000 0.00065 -0.00008 0.00057 -0.00735 D42 -3.13174 -0.00000 0.00051 -0.00012 0.00039 -3.13135 D43 3.13482 0.00001 0.00078 0.00040 0.00118 3.13600 D44 -0.00468 0.00001 0.00080 0.00048 0.00128 -0.00340 D45 0.01010 0.00001 -0.00095 0.00018 -0.00076 0.00934 D46 -3.12940 0.00001 -0.00093 0.00026 -0.00067 -3.13007 D47 1.19386 0.00000 -0.00025 -0.00006 -0.00032 1.19354 D48 -3.02622 -0.00000 -0.00014 -0.00001 -0.00015 -3.02637 D49 -0.89956 0.00000 -0.00014 0.00002 -0.00012 -0.89968 D50 -3.00497 0.00000 -0.00018 -0.00008 -0.00026 -3.00523 D51 -0.94187 -0.00000 -0.00006 -0.00003 -0.00009 -0.94196 D52 1.18479 0.00000 -0.00007 0.00001 -0.00006 1.18473 D53 -0.89653 0.00000 -0.00013 -0.00007 -0.00020 -0.89673 D54 1.16658 -0.00000 -0.00002 -0.00002 -0.00003 1.16655 D55 -2.98995 0.00000 -0.00002 0.00002 -0.00000 -2.98995 D56 1.92935 0.00001 -0.00066 0.00018 -0.00048 1.92887 D57 -0.10768 0.00000 -0.00072 0.00017 -0.00056 -0.10824 D58 -2.23510 0.00000 -0.00063 0.00022 -0.00041 -2.23551 D59 -2.21448 0.00001 -0.00056 0.00012 -0.00044 -2.21492 D60 2.03167 -0.00000 -0.00063 0.00011 -0.00052 2.03115 D61 -0.09575 0.00000 -0.00053 0.00016 -0.00037 -0.09612 D62 -0.15699 0.00000 -0.00055 0.00013 -0.00042 -0.15741 D63 -2.19402 -0.00000 -0.00062 0.00012 -0.00050 -2.19452 D64 1.96175 0.00000 -0.00052 0.00017 -0.00035 1.96139 D65 -2.61285 0.00000 0.00092 0.00018 0.00110 -2.61175 D66 -0.46863 0.00000 0.00099 0.00016 0.00115 -0.46748 D67 1.57748 -0.00000 0.00095 0.00014 0.00110 1.57858 D68 1.57414 0.00000 0.00091 0.00011 0.00102 1.57516 D69 -2.56483 0.00000 0.00098 0.00009 0.00107 -2.56376 D70 -0.51872 -0.00000 0.00095 0.00007 0.00102 -0.51770 D71 -0.54969 -0.00000 0.00098 0.00004 0.00102 -0.54867 D72 1.59452 -0.00000 0.00105 0.00002 0.00107 1.59560 D73 -2.64255 -0.00001 0.00101 0.00001 0.00102 -2.64153 D74 0.50153 -0.00000 -0.00016 -0.00031 -0.00047 0.50106 D75 -1.64615 -0.00000 -0.00030 -0.00025 -0.00055 -1.64669 D76 2.57916 0.00000 -0.00033 -0.00019 -0.00052 2.57863 D77 2.48928 0.00000 -0.00002 -0.00025 -0.00027 2.48902 D78 0.34160 0.00000 -0.00016 -0.00019 -0.00034 0.34126 D79 -1.71628 0.00001 -0.00019 -0.00013 -0.00032 -1.71660 D80 -1.66763 -0.00000 -0.00014 -0.00028 -0.00042 -1.66804 D81 2.46788 -0.00000 -0.00028 -0.00022 -0.00050 2.46738 D82 0.41000 0.00000 -0.00031 -0.00016 -0.00047 0.40952 D83 -3.13813 -0.00001 -0.00012 -0.00023 -0.00035 -3.13848 D84 -0.00560 -0.00001 -0.00011 -0.00017 -0.00028 -0.00589 D85 0.00120 -0.00001 -0.00014 -0.00031 -0.00045 0.00075 D86 3.13373 -0.00001 -0.00013 -0.00026 -0.00039 3.13334 D87 -0.02255 0.00000 0.00002 0.00005 0.00007 -0.02249 D88 3.12840 0.00000 0.00001 -0.00001 0.00000 3.12840 D89 3.12839 0.00000 -0.00001 0.00005 0.00004 3.12843 D90 -0.00384 0.00000 -0.00002 -0.00000 -0.00002 -0.00386 Item Value Threshold Converged? Maximum Force 0.000038 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.010667 0.010000 NO RMS Displacement 0.002320 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607592 0.000000 3 O 1.607790 2.463454 0.000000 4 O 1.626037 2.497788 2.588211 0.000000 5 O 7.078326 5.528344 7.832825 7.582072 0.000000 6 O 5.705614 4.472455 6.839862 6.306282 2.684792 7 O 4.440287 2.892174 5.047706 4.692489 3.267932 8 O 1.473971 2.661655 2.584447 2.602715 7.655670 9 O 5.966790 4.839936 6.993086 5.475246 4.290786 10 O 9.115893 8.114547 9.558309 8.292161 7.414890 11 N 6.489911 5.073817 7.082363 6.312566 3.530533 12 N 7.351968 6.264260 8.045955 6.649285 5.573035 13 C 2.636643 1.444417 3.847419 3.070372 4.636117 14 C 5.830786 4.280635 6.455425 6.002962 2.380090 15 C 3.920407 2.403635 4.821776 4.447991 3.179609 16 C 6.283616 4.779451 7.169964 6.539588 1.428770 17 C 5.159880 3.793180 6.252965 5.514075 2.446255 18 C 6.443019 5.219875 7.236855 5.966665 4.334383 19 C 8.226906 7.111933 8.700649 7.553223 6.229704 20 C 7.369167 5.973767 7.717794 7.180087 4.353640 21 C 8.176477 6.911437 8.486122 7.759645 5.607926 22 H 2.156340 3.311748 3.120731 0.971684 8.349568 23 H 2.169583 2.507674 0.971832 2.803478 7.588415 24 H 7.597015 6.110558 8.468317 8.109227 0.971154 25 H 5.938589 4.620411 6.897071 6.716126 2.329146 26 H 7.581318 6.644477 8.378860 6.706246 6.271531 27 H 2.827049 2.084316 4.224734 3.431205 4.961825 28 H 2.958543 2.082681 4.223311 2.771900 5.028900 29 H 6.415305 4.825895 6.837159 6.746781 2.308366 30 H 4.076814 2.579227 4.775002 4.952998 3.193719 31 H 7.021564 5.591757 7.996459 7.081405 2.085603 32 H 5.191331 4.020689 6.451117 5.269119 3.317001 33 H 7.577217 6.114911 7.782072 7.595616 4.177554 34 H 8.977493 7.726460 9.141228 8.584701 6.362216 6 7 8 9 10 6 O 0.000000 7 O 3.596879 0.000000 8 O 5.845513 5.457244 0.000000 9 O 4.336089 3.006808 6.823572 0.000000 10 O 8.589563 6.043657 10.354988 4.572551 0.000000 11 N 4.819048 2.343258 7.573108 2.306143 4.059557 12 N 6.389524 4.159257 8.463264 2.286841 2.287009 13 C 3.298337 2.405280 3.295738 3.771708 7.633480 14 C 3.634729 1.414311 6.780998 2.780595 5.519963 15 C 2.474473 1.430471 4.609650 3.441030 7.227731 16 C 2.474644 2.398027 6.952414 2.879041 6.405828 17 C 1.412645 2.382912 5.624167 3.034467 7.240379 18 C 5.026058 2.956770 7.472658 1.221834 3.591727 19 C 7.450591 4.880559 9.448830 3.620607 1.218519 20 C 6.042242 3.300095 8.566682 3.549299 3.576372 21 C 7.216295 4.438710 9.436921 4.070790 2.395298 22 H 6.860925 5.578431 2.622559 6.102979 8.966369 23 H 6.919785 4.644005 3.410964 6.681022 8.874767 24 H 2.517947 4.060007 8.027903 4.682399 8.012842 25 H 0.972692 3.648078 6.111791 4.918878 8.915721 26 H 6.788532 4.834743 8.628219 2.476706 2.482704 27 H 3.036189 3.344016 2.956204 4.401611 8.546938 28 H 3.831639 2.593957 3.736925 3.088938 6.915661 29 H 4.157840 2.071383 7.383248 3.828915 5.926058 30 H 2.567036 2.076118 4.637121 4.492942 8.087899 31 H 3.053026 3.203562 7.678524 2.562604 6.000284 32 H 2.017076 2.896023 5.610820 2.490700 6.994026 33 H 6.144569 3.434869 8.765851 4.384499 4.508763 34 H 8.152342 5.296338 10.284714 5.152335 2.702517 11 12 13 14 15 11 N 0.000000 12 N 2.335192 0.000000 13 C 4.413021 5.559344 0.000000 14 C 1.465252 3.684780 3.587080 0.000000 15 C 3.494176 5.155553 1.512137 2.340867 0.000000 16 C 2.549084 4.377820 3.727950 1.543641 2.423732 17 C 3.513451 5.039299 2.543768 2.444866 1.544785 18 C 1.402254 1.379394 4.385478 2.464993 3.842220 19 C 2.843993 1.414189 6.595559 4.304568 6.080040 20 C 1.382823 2.678449 5.549703 2.467611 4.615822 21 C 2.406749 2.387521 6.521668 3.728551 5.766540 22 H 7.150803 7.331383 3.763135 6.859889 5.220430 23 H 6.540114 7.501388 3.904850 6.018660 4.692549 24 H 4.270896 6.119210 5.092801 3.222650 3.738489 25 H 4.971391 6.802376 3.667634 3.633647 2.613293 26 H 3.242369 1.014312 5.876432 4.483460 5.674055 27 H 5.289452 6.395178 1.095793 4.374317 2.138838 28 H 4.135142 4.841336 1.094314 3.660307 2.146028 29 H 2.052828 4.387464 4.346708 1.095980 2.988440 30 H 4.217425 6.102316 2.143507 2.879931 1.101402 31 H 2.614609 3.981848 4.428735 2.202827 3.320002 32 H 3.697857 4.717691 2.611651 3.005567 2.182462 33 H 2.082122 3.760287 5.821775 2.585805 4.734389 34 H 3.388149 3.377809 7.453021 4.592043 6.667374 16 17 18 19 20 16 C 0.000000 17 C 1.549975 0.000000 18 C 3.062194 3.667181 0.000000 19 C 5.231370 6.102414 2.518654 0.000000 20 C 3.692532 4.795623 2.422660 2.430536 0.000000 21 C 4.861774 5.919346 2.848983 1.455628 1.349272 22 H 7.286155 6.166348 6.693308 8.288542 8.059791 23 H 6.913432 6.182565 6.770767 8.035293 7.043425 24 H 1.943256 2.686226 4.888594 6.861661 5.157046 25 H 2.599238 1.927016 5.429212 7.735665 6.061885 26 H 4.994538 5.472094 2.029387 2.072189 3.692675 27 H 4.170308 2.729468 5.188411 7.517358 6.497114 28 H 3.877974 2.841769 3.793218 5.961578 5.305160 29 H 2.146780 3.207968 3.335654 4.717930 2.472548 30 H 2.925453 2.175839 4.793670 6.912576 5.179634 31 H 1.092970 2.209694 2.793116 4.900404 3.757003 32 H 2.174858 1.090212 3.424883 5.942343 5.068950 33 H 3.852993 5.024290 3.363613 3.433374 1.084621 34 H 5.768825 6.888167 3.930533 2.187382 2.125612 21 22 23 24 25 21 C 0.000000 22 H 8.595900 0.000000 23 H 7.759390 3.513089 0.000000 24 H 6.348882 8.812193 8.304302 0.000000 25 H 7.319373 7.334398 6.940909 2.229499 0.000000 26 H 3.307762 7.281775 7.894706 6.726382 7.314520 27 H 7.493620 3.900743 4.507974 5.237812 3.499806 28 H 6.105478 3.429752 4.198268 5.479375 4.362820 29 H 3.821623 7.645027 6.339298 3.263651 3.904059 30 H 6.419079 5.722831 4.695160 3.751993 2.324944 31 H 4.732159 7.774576 7.732968 2.266919 3.367444 32 H 6.023621 5.819621 6.423058 3.429062 2.811866 33 H 2.131984 8.518409 7.083554 5.049879 5.990590 34 H 1.081597 9.437786 8.352198 7.125402 8.180192 26 27 28 29 30 26 H 0.000000 27 H 6.630656 0.000000 28 H 5.025638 1.795374 0.000000 29 H 5.284054 5.121071 4.580774 0.000000 30 H 6.692027 2.516377 3.049482 3.168286 0.000000 31 H 4.497128 4.825953 4.355021 2.856099 3.957608 32 H 4.959654 2.704744 2.531614 3.951536 3.041820 33 H 4.774027 6.759450 5.770223 2.117199 5.076072 34 H 4.220348 8.451072 7.081853 4.486738 7.230931 31 32 33 34 31 H 0.000000 32 H 2.368733 0.000000 33 H 4.115552 5.504779 0.000000 34 H 5.673370 7.059135 2.489245 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.975557 -1.086318 0.085301 2 8 0 -2.665333 -0.269948 0.533861 3 8 0 -4.352512 -1.796980 1.477369 4 8 0 -3.320451 -2.240361 -0.854390 5 8 0 1.397618 3.472516 0.755169 6 8 0 -0.737098 3.512478 -0.872560 7 8 0 0.113553 0.468768 0.844928 8 8 0 -5.098396 -0.365564 -0.541064 9 8 0 1.615819 -0.031847 -1.711139 10 8 0 4.934822 -2.926148 -0.480099 11 7 0 2.394455 0.098904 0.455638 12 7 0 3.279323 -1.453788 -1.047451 13 6 0 -1.908011 0.456924 -0.458340 14 6 0 1.382235 1.093383 0.820857 15 6 0 -0.876566 1.309535 0.245745 16 6 0 1.294469 2.330870 -0.097702 17 6 0 -0.122487 2.249646 -0.720648 18 6 0 2.367960 -0.439577 -0.838833 19 6 0 4.195003 -2.022628 -0.132092 20 6 0 3.240383 -0.415267 1.421161 21 6 0 4.119862 -1.411325 1.186815 22 1 0 -3.959383 -2.508273 -1.535682 23 1 0 -3.568573 -2.142266 1.936363 24 1 0 1.430813 4.250148 0.174371 25 1 0 -0.766825 3.910268 0.014576 26 1 0 3.278563 -1.847285 -1.982324 27 1 0 -2.581312 1.105694 -1.029763 28 1 0 -1.409555 -0.251064 -1.127532 29 1 0 1.658681 1.442357 1.822340 30 1 0 -1.372726 1.906875 1.026832 31 1 0 2.081238 2.338728 -0.856330 32 1 0 -0.061519 1.809375 -1.716141 33 1 0 3.150440 0.053440 2.395136 34 1 0 4.775797 -1.781713 1.962968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902536 0.1553619 0.1251729 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.3987670476 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -1478.73200722 A.U. after 8 cycles Convg = 0.7239D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000036814 RMS 0.000009245 Step number 38 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.83D+00 RLast= 1.21D-02 DXMaxT set to 5.53D-01 Eigenvalues --- 0.00062 0.00170 0.00240 0.00328 0.00355 Eigenvalues --- 0.00362 0.00748 0.01107 0.01286 0.01859 Eigenvalues --- 0.02418 0.02607 0.02623 0.02675 0.02887 Eigenvalues --- 0.03221 0.03477 0.03566 0.03920 0.04268 Eigenvalues --- 0.04352 0.04549 0.05215 0.05291 0.05479 Eigenvalues --- 0.05852 0.05922 0.06200 0.06329 0.06720 Eigenvalues --- 0.07449 0.07937 0.08784 0.11576 0.11927 Eigenvalues --- 0.13778 0.14165 0.14227 0.14403 0.15074 Eigenvalues --- 0.15674 0.15889 0.15949 0.16037 0.16316 Eigenvalues --- 0.16975 0.17635 0.18599 0.19251 0.20100 Eigenvalues --- 0.20952 0.21320 0.21860 0.21908 0.22432 Eigenvalues --- 0.22683 0.23261 0.24580 0.24738 0.25161 Eigenvalues --- 0.25897 0.27505 0.28421 0.32656 0.33710 Eigenvalues --- 0.33936 0.34006 0.34240 0.34318 0.34921 Eigenvalues --- 0.36662 0.37626 0.38968 0.41580 0.42722 Eigenvalues --- 0.44647 0.45420 0.47588 0.48445 0.49433 Eigenvalues --- 0.51127 0.51752 0.52146 0.52579 0.57605 Eigenvalues --- 0.60016 0.60732 0.60968 0.62213 0.74877 Eigenvalues --- 0.77134 0.79753 0.93912 0.95752 0.98623 Eigenvalues --- 1.014011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.448 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.01392 -0.88436 -0.84772 0.67350 0.43624 DIIS coeff's: -0.74659 0.24841 0.23446 -0.10428 -0.06556 DIIS coeff's: 0.04570 -0.00622 0.02877 -0.04117 0.00960 DIIS coeff's: -0.00209 0.00741 Cosine: 0.933 > 0.500 Length: 1.680 GDIIS step was calculated using 17 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.00182358 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03791 -0.00001 -0.00017 0.00003 -0.00014 3.03777 R2 3.03828 -0.00003 -0.00005 -0.00001 -0.00007 3.03821 R3 3.07276 0.00004 0.00011 -0.00000 0.00011 3.07287 R4 2.78540 -0.00001 -0.00001 -0.00000 -0.00001 2.78539 R5 2.72955 -0.00002 0.00002 -0.00002 0.00000 2.72956 R6 1.83650 -0.00001 -0.00002 0.00000 -0.00002 1.83648 R7 1.83622 -0.00001 -0.00004 0.00001 -0.00003 1.83619 R8 2.69998 0.00001 -0.00007 0.00003 -0.00004 2.69995 R9 1.83521 -0.00000 0.00001 -0.00001 -0.00001 1.83521 R10 2.66951 -0.00003 -0.00003 -0.00003 -0.00006 2.66945 R11 1.83812 -0.00001 0.00004 -0.00003 0.00001 1.83813 R12 2.67266 -0.00002 -0.00009 0.00002 -0.00007 2.67259 R13 2.70320 0.00002 0.00013 0.00000 0.00013 2.70333 R14 2.30893 0.00000 0.00002 -0.00000 0.00002 2.30895 R15 2.30267 -0.00000 -0.00003 0.00001 -0.00002 2.30265 R16 2.76893 0.00001 -0.00002 0.00003 0.00001 2.76894 R17 2.64988 -0.00003 -0.00002 -0.00003 -0.00004 2.64983 R18 2.61316 0.00002 0.00001 0.00002 0.00003 2.61318 R19 2.60668 0.00002 -0.00004 0.00004 0.00000 2.60668 R20 2.67243 -0.00004 0.00008 -0.00006 0.00001 2.67244 R21 1.91677 -0.00000 -0.00001 0.00001 -0.00000 1.91677 R22 2.85753 -0.00001 -0.00000 -0.00001 -0.00001 2.85751 R23 2.07075 0.00000 0.00001 -0.00001 0.00000 2.07075 R24 2.06795 0.00000 -0.00000 0.00000 -0.00000 2.06795 R25 2.91706 -0.00000 0.00002 -0.00001 0.00001 2.91707 R26 2.07110 0.00000 -0.00000 0.00001 0.00001 2.07111 R27 2.91922 -0.00000 -0.00002 0.00001 -0.00001 2.91922 R28 2.08135 -0.00000 -0.00003 -0.00000 -0.00003 2.08132 R29 2.92903 0.00002 0.00004 0.00000 0.00004 2.92907 R30 2.06541 -0.00000 0.00001 -0.00001 -0.00000 2.06541 R31 2.06020 -0.00000 0.00002 -0.00002 -0.00000 2.06020 R32 2.75074 0.00002 0.00003 0.00001 0.00004 2.75078 R33 2.54975 -0.00001 -0.00000 -0.00001 -0.00001 2.54974 R34 2.04964 -0.00000 -0.00001 0.00000 -0.00001 2.04963 R35 2.04392 -0.00000 -0.00001 0.00000 -0.00000 2.04392 A1 1.74565 0.00000 0.00010 0.00004 0.00014 1.74579 A2 1.76533 0.00000 0.00011 -0.00005 0.00006 1.76538 A3 2.08417 -0.00001 -0.00011 -0.00003 -0.00013 2.08404 A4 1.85575 -0.00001 -0.00015 -0.00000 -0.00015 1.85560 A5 1.98829 0.00000 0.00004 0.00000 0.00004 1.98833 A6 1.99147 0.00000 0.00001 0.00003 0.00004 1.99151 A7 2.08427 0.00000 -0.00005 -0.00001 -0.00006 2.08421 A8 1.95719 0.00000 0.00009 0.00001 0.00010 1.95728 A9 1.91342 -0.00000 0.00002 -0.00006 -0.00004 1.91338 A10 1.86011 0.00001 0.00002 -0.00000 0.00002 1.86013 A11 1.85543 -0.00002 -0.00001 -0.00007 -0.00008 1.85535 A12 1.93284 -0.00000 0.00008 -0.00007 0.00001 1.93286 A13 2.06880 -0.00000 -0.00000 0.00001 0.00001 2.06881 A14 2.09547 -0.00000 0.00002 -0.00003 -0.00001 2.09546 A15 2.10986 -0.00000 -0.00003 0.00001 -0.00001 2.10984 A16 2.24677 -0.00000 0.00001 -0.00000 0.00000 2.24677 A17 2.00881 -0.00001 -0.00004 -0.00000 -0.00004 2.00877 A18 2.02752 0.00001 0.00004 0.00001 0.00005 2.02757 A19 1.89815 0.00001 0.00003 0.00004 0.00007 1.89822 A20 1.91133 0.00000 0.00001 0.00006 0.00007 1.91140 A21 1.91061 -0.00000 -0.00005 -0.00005 -0.00010 1.91051 A22 1.90509 -0.00000 -0.00001 -0.00003 -0.00004 1.90505 A23 1.91647 -0.00000 -0.00001 0.00001 -0.00000 1.91647 A24 1.92200 0.00000 0.00002 -0.00002 0.00000 1.92201 A25 1.90094 0.00000 0.00006 -0.00001 0.00005 1.90099 A26 1.88933 0.00001 0.00005 -0.00001 0.00004 1.88937 A27 1.92979 0.00000 -0.00004 0.00006 0.00002 1.92981 A28 2.02090 -0.00001 -0.00009 0.00002 -0.00007 2.02083 A29 1.84380 -0.00000 0.00001 -0.00004 -0.00003 1.84377 A30 1.87846 0.00000 0.00000 -0.00002 -0.00002 1.87844 A31 1.91321 -0.00000 -0.00005 0.00003 -0.00002 1.91320 A32 1.85652 -0.00000 0.00004 -0.00007 -0.00002 1.85650 A33 1.91083 0.00000 -0.00014 0.00008 -0.00006 1.91077 A34 1.96581 0.00000 -0.00005 0.00006 0.00000 1.96582 A35 1.90575 -0.00000 0.00007 -0.00008 -0.00000 1.90575 A36 1.91080 0.00000 0.00012 -0.00002 0.00010 1.91090 A37 1.85590 -0.00002 -0.00003 -0.00002 -0.00005 1.85584 A38 1.92600 0.00002 0.00013 -0.00003 0.00010 1.92610 A39 1.93543 -0.00000 0.00002 0.00000 0.00002 1.93545 A40 1.82257 0.00000 0.00001 -0.00003 -0.00002 1.82255 A41 1.95829 0.00000 -0.00008 0.00005 -0.00003 1.95826 A42 1.96003 -0.00000 -0.00004 0.00002 -0.00002 1.96001 A43 1.98114 -0.00000 0.00003 0.00001 0.00004 1.98118 A44 1.97590 0.00000 -0.00002 0.00001 -0.00002 1.97588 A45 1.86205 -0.00001 0.00006 -0.00010 -0.00004 1.86201 A46 1.79950 -0.00001 0.00010 -0.00005 0.00005 1.79955 A47 1.93132 0.00001 -0.00009 0.00006 -0.00002 1.93130 A48 1.91455 0.00000 -0.00009 0.00008 -0.00001 1.91454 A49 2.14426 0.00001 0.00001 0.00001 0.00002 2.14427 A50 2.14611 -0.00001 -0.00004 -0.00000 -0.00004 2.14607 A51 1.99268 0.00001 0.00004 -0.00001 0.00003 1.99271 A52 2.10194 0.00001 0.00001 0.00001 0.00002 2.10196 A53 2.21619 -0.00001 0.00003 -0.00003 0.00000 2.21619 A54 1.96506 0.00000 -0.00004 0.00002 -0.00003 1.96503 A55 2.15551 -0.00001 0.00002 -0.00002 -0.00000 2.15551 A56 1.99939 0.00000 0.00000 -0.00002 -0.00001 1.99937 A57 2.12825 0.00001 -0.00002 0.00003 0.00001 2.12827 A58 2.09560 -0.00000 0.00001 -0.00000 0.00001 2.09560 A59 2.06585 -0.00000 -0.00002 0.00000 -0.00002 2.06583 A60 2.12170 0.00000 0.00001 0.00000 0.00001 2.12171 D1 3.05657 0.00002 0.00055 0.00051 0.00106 3.05763 D2 1.15396 0.00002 0.00065 0.00051 0.00117 1.15513 D3 -1.04654 0.00002 0.00062 0.00053 0.00115 -1.04539 D4 -0.73876 -0.00001 -0.00183 -0.00062 -0.00245 -0.74121 D5 1.09123 -0.00001 -0.00172 -0.00066 -0.00238 1.08884 D6 -2.98333 -0.00001 -0.00179 -0.00062 -0.00241 -2.98575 D7 -2.63185 0.00002 0.00080 0.00017 0.00097 -2.63088 D8 1.83563 0.00001 0.00070 0.00014 0.00084 1.83647 D9 -0.37108 0.00001 0.00075 0.00012 0.00087 -0.37021 D10 2.98155 -0.00000 -0.00286 -0.00045 -0.00331 2.97824 D11 0.90104 -0.00000 -0.00287 -0.00047 -0.00334 0.89770 D12 -1.20773 -0.00000 -0.00288 -0.00045 -0.00333 -1.21105 D13 3.04668 0.00000 0.00105 -0.00035 0.00069 3.04737 D14 -1.26985 0.00000 0.00110 -0.00041 0.00069 -1.26916 D15 0.91333 0.00001 0.00115 -0.00041 0.00075 0.91408 D16 1.03591 0.00001 0.00005 -0.00000 0.00005 1.03596 D17 -1.00789 0.00001 -0.00008 0.00005 -0.00003 -1.00793 D18 -3.11548 0.00001 0.00000 0.00002 0.00002 -3.11546 D19 -2.40924 0.00000 0.00041 -0.00036 0.00005 -2.40920 D20 -0.19837 -0.00000 0.00037 -0.00034 0.00003 -0.19834 D21 1.85531 0.00000 0.00038 -0.00034 0.00004 1.85535 D22 2.55585 0.00001 -0.00063 0.00050 -0.00012 2.55573 D23 0.42584 0.00000 -0.00056 0.00046 -0.00010 0.42574 D24 -1.63722 0.00000 -0.00065 0.00048 -0.00018 -1.63739 D25 1.16813 -0.00000 -0.00039 0.00018 -0.00020 1.16792 D26 -0.96511 -0.00000 -0.00044 0.00018 -0.00026 -0.96536 D27 -3.04175 0.00000 -0.00040 0.00022 -0.00017 -3.04193 D28 -1.83052 0.00001 -0.00032 0.00021 -0.00012 -1.83063 D29 2.31944 0.00000 -0.00037 0.00021 -0.00017 2.31927 D30 0.24279 0.00001 -0.00033 0.00025 -0.00008 0.24271 D31 0.11702 0.00000 0.00024 0.00001 0.00025 0.11727 D32 -3.04215 0.00000 0.00036 -0.00004 0.00032 -3.04183 D33 3.11443 -0.00000 0.00018 -0.00002 0.00016 3.11460 D34 -0.04473 -0.00001 0.00030 -0.00007 0.00023 -0.04450 D35 3.04189 -0.00000 0.00011 0.00007 0.00018 3.04207 D36 -0.10841 -0.00000 0.00007 0.00003 0.00011 -0.10830 D37 0.04666 0.00001 0.00017 0.00010 0.00027 0.04693 D38 -3.10364 0.00000 0.00013 0.00006 0.00020 -3.10344 D39 -3.13415 -0.00000 -0.00099 -0.00013 -0.00112 -3.13527 D40 0.02504 -0.00000 -0.00111 -0.00008 -0.00118 0.02385 D41 -0.00735 -0.00001 0.00023 -0.00005 0.00018 -0.00717 D42 -3.13135 -0.00000 0.00012 -0.00001 0.00011 -3.13124 D43 3.13600 0.00001 0.00125 0.00018 0.00143 3.13743 D44 -0.00340 0.00001 0.00128 0.00018 0.00146 -0.00194 D45 0.00934 0.00001 0.00002 0.00010 0.00012 0.00946 D46 -3.13007 0.00001 0.00005 0.00011 0.00016 -3.12991 D47 1.19354 -0.00000 -0.00023 0.00004 -0.00019 1.19335 D48 -3.02637 -0.00000 -0.00024 0.00001 -0.00023 -3.02660 D49 -0.89968 0.00000 -0.00007 -0.00003 -0.00010 -0.89978 D50 -3.00523 0.00000 -0.00021 0.00012 -0.00009 -3.00532 D51 -0.94196 -0.00000 -0.00022 0.00008 -0.00013 -0.94209 D52 1.18473 0.00000 -0.00005 0.00004 -0.00000 1.18473 D53 -0.89673 -0.00000 -0.00019 0.00008 -0.00011 -0.89684 D54 1.16655 -0.00000 -0.00020 0.00005 -0.00015 1.16640 D55 -2.98995 0.00000 -0.00003 0.00001 -0.00002 -2.98997 D56 1.92887 0.00001 0.00011 0.00003 0.00014 1.92901 D57 -0.10824 0.00000 -0.00003 0.00008 0.00006 -0.10818 D58 -2.23551 0.00000 0.00006 0.00005 0.00011 -2.23540 D59 -2.21492 0.00001 0.00017 0.00002 0.00019 -2.21473 D60 2.03115 0.00000 0.00003 0.00008 0.00011 2.03126 D61 -0.09612 0.00000 0.00012 0.00005 0.00016 -0.09596 D62 -0.15741 0.00001 0.00013 -0.00003 0.00010 -0.15731 D63 -2.19452 -0.00001 -0.00000 0.00002 0.00002 -2.19450 D64 1.96139 -0.00000 0.00008 -0.00001 0.00007 1.96147 D65 -2.61175 -0.00000 0.00046 -0.00037 0.00010 -2.61165 D66 -0.46748 -0.00000 0.00052 -0.00038 0.00013 -0.46735 D67 1.57858 0.00000 0.00043 -0.00029 0.00013 1.57871 D68 1.57516 -0.00000 0.00052 -0.00039 0.00013 1.57529 D69 -2.56376 0.00000 0.00057 -0.00041 0.00017 -2.56360 D70 -0.51770 0.00000 0.00049 -0.00032 0.00017 -0.51754 D71 -0.54867 -0.00000 0.00038 -0.00032 0.00006 -0.54861 D72 1.59560 -0.00000 0.00043 -0.00034 0.00010 1.59569 D73 -2.64153 0.00000 0.00035 -0.00025 0.00010 -2.64143 D74 0.50106 0.00001 -0.00021 0.00021 0.00000 0.50107 D75 -1.64669 0.00001 -0.00030 0.00023 -0.00007 -1.64676 D76 2.57863 0.00001 -0.00021 0.00014 -0.00007 2.57857 D77 2.48902 0.00000 -0.00019 0.00016 -0.00002 2.48900 D78 0.34126 0.00000 -0.00028 0.00018 -0.00010 0.34116 D79 -1.71660 -0.00000 -0.00019 0.00010 -0.00009 -1.71669 D80 -1.66804 0.00000 -0.00030 0.00022 -0.00008 -1.66812 D81 2.46738 0.00000 -0.00039 0.00024 -0.00015 2.46723 D82 0.40952 -0.00000 -0.00030 0.00015 -0.00015 0.40938 D83 -3.13848 -0.00001 -0.00064 -0.00013 -0.00077 -3.13925 D84 -0.00589 -0.00001 -0.00062 -0.00005 -0.00068 -0.00656 D85 0.00075 -0.00001 -0.00067 -0.00014 -0.00081 -0.00006 D86 3.13334 -0.00001 -0.00066 -0.00005 -0.00071 3.13263 D87 -0.02249 0.00000 0.00004 0.00001 0.00006 -0.02243 D88 3.12840 0.00000 0.00003 -0.00007 -0.00004 3.12836 D89 3.12843 0.00000 0.00008 0.00005 0.00013 3.12857 D90 -0.00386 0.00000 0.00007 -0.00003 0.00004 -0.00383 Item Value Threshold Converged? Maximum Force 0.000037 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.009078 0.010000 YES RMS Displacement 0.001823 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6078 -DE/DX = 0.0 ! ! R3 R(1,4) 1.626 -DE/DX = 0.0 ! ! R4 R(1,8) 1.474 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4444 -DE/DX = 0.0 ! ! R6 R(3,23) 0.9718 -DE/DX = 0.0 ! ! R7 R(4,22) 0.9717 -DE/DX = 0.0 ! ! R8 R(5,16) 1.4288 -DE/DX = 0.0 ! ! R9 R(5,24) 0.9712 -DE/DX = 0.0 ! ! R10 R(6,17) 1.4126 -DE/DX = 0.0 ! ! R11 R(6,25) 0.9727 -DE/DX = 0.0 ! ! R12 R(7,14) 1.4143 -DE/DX = 0.0 ! ! R13 R(7,15) 1.4305 -DE/DX = 0.0 ! ! R14 R(9,18) 1.2218 -DE/DX = 0.0 ! ! R15 R(10,19) 1.2185 -DE/DX = 0.0 ! ! R16 R(11,14) 1.4653 -DE/DX = 0.0 ! ! R17 R(11,18) 1.4023 -DE/DX = 0.0 ! ! R18 R(11,20) 1.3828 -DE/DX = 0.0 ! ! R19 R(12,18) 1.3794 -DE/DX = 0.0 ! ! R20 R(12,19) 1.4142 -DE/DX = 0.0 ! ! R21 R(12,26) 1.0143 -DE/DX = 0.0 ! ! R22 R(13,15) 1.5121 -DE/DX = 0.0 ! ! R23 R(13,27) 1.0958 -DE/DX = 0.0 ! ! R24 R(13,28) 1.0943 -DE/DX = 0.0 ! ! R25 R(14,16) 1.5436 -DE/DX = 0.0 ! ! R26 R(14,29) 1.096 -DE/DX = 0.0 ! ! R27 R(15,17) 1.5448 -DE/DX = 0.0 ! ! R28 R(15,30) 1.1014 -DE/DX = 0.0 ! ! R29 R(16,17) 1.55 -DE/DX = 0.0 ! ! R30 R(16,31) 1.093 -DE/DX = 0.0 ! ! R31 R(17,32) 1.0902 -DE/DX = 0.0 ! ! R32 R(19,21) 1.4556 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3493 -DE/DX = 0.0 ! ! R34 R(20,33) 1.0846 -DE/DX = 0.0 ! ! R35 R(21,34) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 100.0182 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.1457 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.4143 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.3267 -DE/DX = 0.0 ! ! A5 A(3,1,8) 113.9205 -DE/DX = 0.0 ! ! A6 A(4,1,8) 114.1029 -DE/DX = 0.0 ! ! A7 A(1,2,13) 119.4198 -DE/DX = 0.0 ! ! A8 A(1,3,23) 112.1385 -DE/DX = 0.0 ! ! A9 A(1,4,22) 109.6311 -DE/DX = 0.0 ! ! A10 A(16,5,24) 106.5764 -DE/DX = 0.0 ! ! A11 A(17,6,25) 106.3083 -DE/DX = 0.0 ! ! A12 A(14,7,15) 110.7437 -DE/DX = 0.0 ! ! A13 A(14,11,18) 118.5336 -DE/DX = 0.0 ! ! A14 A(14,11,20) 120.0613 -DE/DX = 0.0 ! ! A15 A(18,11,20) 120.8859 -DE/DX = 0.0 ! ! A16 A(18,12,19) 128.7303 -DE/DX = 0.0 ! ! A17 A(18,12,26) 115.0962 -DE/DX = 0.0 ! ! A18 A(19,12,26) 116.1686 -DE/DX = 0.0 ! ! A19 A(2,13,15) 108.7557 -DE/DX = 0.0 ! ! A20 A(2,13,27) 109.5112 -DE/DX = 0.0 ! ! A21 A(2,13,28) 109.4699 -DE/DX = 0.0 ! ! A22 A(15,13,27) 109.1533 -DE/DX = 0.0 ! ! A23 A(15,13,28) 109.8055 -DE/DX = 0.0 ! ! A24 A(27,13,28) 110.1226 -DE/DX = 0.0 ! ! A25 A(7,14,11) 108.916 -DE/DX = 0.0 ! ! A26 A(7,14,16) 108.2506 -DE/DX = 0.0 ! ! A27 A(7,14,29) 110.5691 -DE/DX = 0.0 ! ! A28 A(11,14,16) 115.7888 -DE/DX = 0.0 ! ! A29 A(11,14,29) 105.6418 -DE/DX = 0.0 ! ! A30 A(16,14,29) 107.6278 -DE/DX = 0.0 ! ! A31 A(7,15,13) 109.6191 -DE/DX = 0.0 ! ! A32 A(7,15,17) 106.3709 -DE/DX = 0.0 ! ! A33 A(7,15,30) 109.4825 -DE/DX = 0.0 ! ! A34 A(13,15,17) 112.6327 -DE/DX = 0.0 ! ! A35 A(13,15,30) 109.1917 -DE/DX = 0.0 ! ! A36 A(17,15,30) 109.4809 -DE/DX = 0.0 ! ! A37 A(5,16,14) 106.335 -DE/DX = 0.0 ! ! A38 A(5,16,17) 110.3516 -DE/DX = 0.0 ! ! A39 A(5,16,31) 110.8922 -DE/DX = 0.0 ! ! A40 A(14,16,17) 104.4258 -DE/DX = 0.0 ! ! A41 A(14,16,31) 112.2016 -DE/DX = 0.0 ! ! A42 A(17,16,31) 112.3016 -DE/DX = 0.0 ! ! A43 A(6,17,15) 113.5109 -DE/DX = 0.0 ! ! A44 A(6,17,16) 113.2107 -DE/DX = 0.0 ! ! A45 A(6,17,32) 106.6873 -DE/DX = 0.0 ! ! A46 A(15,17,16) 103.1038 -DE/DX = 0.0 ! ! A47 A(15,17,32) 110.6566 -DE/DX = 0.0 ! ! A48 A(16,17,32) 109.6959 -DE/DX = 0.0 ! ! A49 A(9,18,11) 122.8568 -DE/DX = 0.0 ! ! A50 A(9,18,12) 122.9631 -DE/DX = 0.0 ! ! A51 A(11,18,12) 114.172 -DE/DX = 0.0 ! ! A52 A(10,19,12) 120.4323 -DE/DX = 0.0 ! ! A53 A(10,19,21) 126.9781 -DE/DX = 0.0 ! ! A54 A(12,19,21) 112.5894 -DE/DX = 0.0 ! ! A55 A(11,20,21) 123.5017 -DE/DX = 0.0 ! ! A56 A(11,20,33) 114.5564 -DE/DX = 0.0 ! ! A57 A(21,20,33) 121.94 -DE/DX = 0.0 ! ! A58 A(19,21,20) 120.0688 -DE/DX = 0.0 ! ! A59 A(19,21,34) 118.3645 -DE/DX = 0.0 ! ! A60 A(20,21,34) 121.5646 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 175.1287 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 66.1171 -DE/DX = 0.0 ! ! D3 D(8,1,2,13) -59.9621 -DE/DX = 0.0 ! ! D4 D(2,1,3,23) -42.3276 -DE/DX = 0.0 ! ! D5 D(4,1,3,23) 62.5226 -DE/DX = 0.0 ! ! D6 D(8,1,3,23) -170.9324 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) -150.7941 -DE/DX = 0.0 ! ! D8 D(3,1,4,22) 105.1736 -DE/DX = 0.0 ! ! D9 D(8,1,4,22) -21.2616 -DE/DX = 0.0 ! ! D10 D(1,2,13,15) 170.8304 -DE/DX = 0.0 ! ! D11 D(1,2,13,27) 51.6259 -DE/DX = 0.0 ! ! D12 D(1,2,13,28) -69.1976 -DE/DX = 0.0 ! ! D13 D(24,5,16,14) 174.5617 -DE/DX = 0.0 ! ! D14 D(24,5,16,17) -72.757 -DE/DX = 0.0 ! ! D15 D(24,5,16,31) 52.3301 -DE/DX = 0.0 ! ! D16 D(25,6,17,15) 59.3535 -DE/DX = 0.0 ! ! D17 D(25,6,17,16) -57.7481 -DE/DX = 0.0 ! ! D18 D(25,6,17,32) -178.5039 -DE/DX = 0.0 ! ! D19 D(15,7,14,11) -138.0395 -DE/DX = 0.0 ! ! D20 D(15,7,14,16) -11.3658 -DE/DX = 0.0 ! ! D21 D(15,7,14,29) 106.3012 -DE/DX = 0.0 ! ! D22 D(14,7,15,13) 146.4394 -DE/DX = 0.0 ! ! D23 D(14,7,15,17) 24.399 -DE/DX = 0.0 ! ! D24 D(14,7,15,30) -93.8056 -DE/DX = 0.0 ! ! D25 D(18,11,14,7) 66.9287 -DE/DX = 0.0 ! ! D26 D(18,11,14,16) -55.2966 -DE/DX = 0.0 ! ! D27 D(18,11,14,29) -174.2796 -DE/DX = 0.0 ! ! D28 D(20,11,14,7) -104.8808 -DE/DX = 0.0 ! ! D29 D(20,11,14,16) 132.8939 -DE/DX = 0.0 ! ! D30 D(20,11,14,29) 13.9109 -DE/DX = 0.0 ! ! D31 D(14,11,18,9) 6.7046 -DE/DX = 0.0 ! ! D32 D(14,11,18,12) -174.3022 -DE/DX = 0.0 ! ! D33 D(20,11,18,9) 178.444 -DE/DX = 0.0 ! ! D34 D(20,11,18,12) -2.5628 -DE/DX = 0.0 ! ! D35 D(14,11,20,21) 174.2873 -DE/DX = 0.0 ! ! D36 D(14,11,20,33) -6.2112 -DE/DX = 0.0 ! ! D37 D(18,11,20,21) 2.6733 -DE/DX = 0.0 ! ! D38 D(18,11,20,33) -177.8252 -DE/DX = 0.0 ! ! D39 D(19,12,18,9) -179.5736 -DE/DX = 0.0 ! ! D40 D(19,12,18,11) 1.4344 -DE/DX = 0.0 ! ! D41 D(26,12,18,9) -0.4211 -DE/DX = 0.0 ! ! D42 D(26,12,18,11) -179.4131 -DE/DX = 0.0 ! ! D43 D(18,12,19,10) 179.6797 -DE/DX = 0.0 ! ! D44 D(18,12,19,21) -0.1948 -DE/DX = 0.0 ! ! D45 D(26,12,19,10) 0.5349 -DE/DX = 0.0 ! ! D46 D(26,12,19,21) -179.3396 -DE/DX = 0.0 ! ! D47 D(2,13,15,7) 68.3849 -DE/DX = 0.0 ! ! D48 D(2,13,15,17) -173.3983 -DE/DX = 0.0 ! ! D49 D(2,13,15,30) -51.548 -DE/DX = 0.0 ! ! D50 D(27,13,15,7) -172.1871 -DE/DX = 0.0 ! ! D51 D(27,13,15,17) -53.9703 -DE/DX = 0.0 ! ! D52 D(27,13,15,30) 67.8801 -DE/DX = 0.0 ! ! D53 D(28,13,15,7) -51.3787 -DE/DX = 0.0 ! ! D54 D(28,13,15,17) 66.8382 -DE/DX = 0.0 ! ! D55 D(28,13,15,30) -171.3115 -DE/DX = 0.0 ! ! D56 D(7,14,16,5) 110.5163 -DE/DX = 0.0 ! ! D57 D(7,14,16,17) -6.2017 -DE/DX = 0.0 ! ! D58 D(7,14,16,31) -128.0854 -DE/DX = 0.0 ! ! D59 D(11,14,16,5) -126.9059 -DE/DX = 0.0 ! ! D60 D(11,14,16,17) 116.3762 -DE/DX = 0.0 ! ! D61 D(11,14,16,31) -5.5075 -DE/DX = 0.0 ! ! D62 D(29,14,16,5) -9.0187 -DE/DX = 0.0 ! ! D63 D(29,14,16,17) -125.7367 -DE/DX = 0.0 ! ! D64 D(29,14,16,31) 112.3796 -DE/DX = 0.0 ! ! D65 D(7,15,17,6) -149.6422 -DE/DX = 0.0 ! ! D66 D(7,15,17,16) -26.7847 -DE/DX = 0.0 ! ! D67 D(7,15,17,32) 90.4457 -DE/DX = 0.0 ! ! D68 D(13,15,17,6) 90.2498 -DE/DX = 0.0 ! ! D69 D(13,15,17,16) -146.8927 -DE/DX = 0.0 ! ! D70 D(13,15,17,32) -29.6622 -DE/DX = 0.0 ! ! D71 D(30,15,17,6) -31.4366 -DE/DX = 0.0 ! ! D72 D(30,15,17,16) 91.4209 -DE/DX = 0.0 ! ! D73 D(30,15,17,32) -151.3487 -DE/DX = 0.0 ! ! D74 D(5,16,17,6) 28.7089 -DE/DX = 0.0 ! ! D75 D(5,16,17,15) -94.3486 -DE/DX = 0.0 ! ! D76 D(5,16,17,32) 147.7448 -DE/DX = 0.0 ! ! D77 D(14,16,17,6) 142.6103 -DE/DX = 0.0 ! ! D78 D(14,16,17,15) 19.5528 -DE/DX = 0.0 ! ! D79 D(14,16,17,32) -98.3538 -DE/DX = 0.0 ! ! D80 D(31,16,17,6) -95.5719 -DE/DX = 0.0 ! ! D81 D(31,16,17,15) 141.3706 -DE/DX = 0.0 ! ! D82 D(31,16,17,32) 23.464 -DE/DX = 0.0 ! ! D83 D(10,19,21,20) -179.8215 -DE/DX = 0.0 ! ! D84 D(10,19,21,34) -0.3373 -DE/DX = 0.0 ! ! D85 D(12,19,21,20) 0.043 -DE/DX = 0.0 ! ! D86 D(12,19,21,34) 179.5272 -DE/DX = 0.0 ! ! D87 D(11,20,21,19) -1.2884 -DE/DX = 0.0 ! ! D88 D(11,20,21,34) 179.2443 -DE/DX = 0.0 ! ! D89 D(33,20,21,19) 179.2459 -DE/DX = 0.0 ! ! D90 D(33,20,21,34) -0.2214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607592 0.000000 3 O 1.607790 2.463454 0.000000 4 O 1.626037 2.497788 2.588211 0.000000 5 O 7.078326 5.528344 7.832825 7.582072 0.000000 6 O 5.705614 4.472455 6.839862 6.306282 2.684792 7 O 4.440287 2.892174 5.047706 4.692489 3.267932 8 O 1.473971 2.661655 2.584447 2.602715 7.655670 9 O 5.966790 4.839936 6.993086 5.475246 4.290786 10 O 9.115893 8.114547 9.558309 8.292161 7.414890 11 N 6.489911 5.073817 7.082363 6.312566 3.530533 12 N 7.351968 6.264260 8.045955 6.649285 5.573035 13 C 2.636643 1.444417 3.847419 3.070372 4.636117 14 C 5.830786 4.280635 6.455425 6.002962 2.380090 15 C 3.920407 2.403635 4.821776 4.447991 3.179609 16 C 6.283616 4.779451 7.169964 6.539588 1.428770 17 C 5.159880 3.793180 6.252965 5.514075 2.446255 18 C 6.443019 5.219875 7.236855 5.966665 4.334383 19 C 8.226906 7.111933 8.700649 7.553223 6.229704 20 C 7.369167 5.973767 7.717794 7.180087 4.353640 21 C 8.176477 6.911437 8.486122 7.759645 5.607926 22 H 2.156340 3.311748 3.120731 0.971684 8.349568 23 H 2.169583 2.507674 0.971832 2.803478 7.588415 24 H 7.597015 6.110558 8.468317 8.109227 0.971154 25 H 5.938589 4.620411 6.897071 6.716126 2.329146 26 H 7.581318 6.644477 8.378860 6.706246 6.271531 27 H 2.827049 2.084316 4.224734 3.431205 4.961825 28 H 2.958543 2.082681 4.223311 2.771900 5.028900 29 H 6.415305 4.825895 6.837159 6.746781 2.308366 30 H 4.076814 2.579227 4.775002 4.952998 3.193719 31 H 7.021564 5.591757 7.996459 7.081405 2.085603 32 H 5.191331 4.020689 6.451117 5.269119 3.317001 33 H 7.577217 6.114911 7.782072 7.595616 4.177554 34 H 8.977493 7.726460 9.141228 8.584701 6.362216 6 7 8 9 10 6 O 0.000000 7 O 3.596879 0.000000 8 O 5.845513 5.457244 0.000000 9 O 4.336089 3.006808 6.823572 0.000000 10 O 8.589563 6.043657 10.354988 4.572551 0.000000 11 N 4.819048 2.343258 7.573108 2.306143 4.059557 12 N 6.389524 4.159257 8.463264 2.286841 2.287009 13 C 3.298337 2.405280 3.295738 3.771708 7.633480 14 C 3.634729 1.414311 6.780998 2.780595 5.519963 15 C 2.474473 1.430471 4.609650 3.441030 7.227731 16 C 2.474644 2.398027 6.952414 2.879041 6.405828 17 C 1.412645 2.382912 5.624167 3.034467 7.240379 18 C 5.026058 2.956770 7.472658 1.221834 3.591727 19 C 7.450591 4.880559 9.448830 3.620607 1.218519 20 C 6.042242 3.300095 8.566682 3.549299 3.576372 21 C 7.216295 4.438710 9.436921 4.070790 2.395298 22 H 6.860925 5.578431 2.622559 6.102979 8.966369 23 H 6.919785 4.644005 3.410964 6.681022 8.874767 24 H 2.517947 4.060007 8.027903 4.682399 8.012842 25 H 0.972692 3.648078 6.111791 4.918878 8.915721 26 H 6.788532 4.834743 8.628219 2.476706 2.482704 27 H 3.036189 3.344016 2.956204 4.401611 8.546938 28 H 3.831639 2.593957 3.736925 3.088938 6.915661 29 H 4.157840 2.071383 7.383248 3.828915 5.926058 30 H 2.567036 2.076118 4.637121 4.492942 8.087899 31 H 3.053026 3.203562 7.678524 2.562604 6.000284 32 H 2.017076 2.896023 5.610820 2.490700 6.994026 33 H 6.144569 3.434869 8.765851 4.384499 4.508763 34 H 8.152342 5.296338 10.284714 5.152335 2.702517 11 12 13 14 15 11 N 0.000000 12 N 2.335192 0.000000 13 C 4.413021 5.559344 0.000000 14 C 1.465252 3.684780 3.587080 0.000000 15 C 3.494176 5.155553 1.512137 2.340867 0.000000 16 C 2.549084 4.377820 3.727950 1.543641 2.423732 17 C 3.513451 5.039299 2.543768 2.444866 1.544785 18 C 1.402254 1.379394 4.385478 2.464993 3.842220 19 C 2.843993 1.414189 6.595559 4.304568 6.080040 20 C 1.382823 2.678449 5.549703 2.467611 4.615822 21 C 2.406749 2.387521 6.521668 3.728551 5.766540 22 H 7.150803 7.331383 3.763135 6.859889 5.220430 23 H 6.540114 7.501388 3.904850 6.018660 4.692549 24 H 4.270896 6.119210 5.092801 3.222650 3.738489 25 H 4.971391 6.802376 3.667634 3.633647 2.613293 26 H 3.242369 1.014312 5.876432 4.483460 5.674055 27 H 5.289452 6.395178 1.095793 4.374317 2.138838 28 H 4.135142 4.841336 1.094314 3.660307 2.146028 29 H 2.052828 4.387464 4.346708 1.095980 2.988440 30 H 4.217425 6.102316 2.143507 2.879931 1.101402 31 H 2.614609 3.981848 4.428735 2.202827 3.320002 32 H 3.697857 4.717691 2.611651 3.005567 2.182462 33 H 2.082122 3.760287 5.821775 2.585805 4.734389 34 H 3.388149 3.377809 7.453021 4.592043 6.667374 16 17 18 19 20 16 C 0.000000 17 C 1.549975 0.000000 18 C 3.062194 3.667181 0.000000 19 C 5.231370 6.102414 2.518654 0.000000 20 C 3.692532 4.795623 2.422660 2.430536 0.000000 21 C 4.861774 5.919346 2.848983 1.455628 1.349272 22 H 7.286155 6.166348 6.693308 8.288542 8.059791 23 H 6.913432 6.182565 6.770767 8.035293 7.043425 24 H 1.943256 2.686226 4.888594 6.861661 5.157046 25 H 2.599238 1.927016 5.429212 7.735665 6.061885 26 H 4.994538 5.472094 2.029387 2.072189 3.692675 27 H 4.170308 2.729468 5.188411 7.517358 6.497114 28 H 3.877974 2.841769 3.793218 5.961578 5.305160 29 H 2.146780 3.207968 3.335654 4.717930 2.472548 30 H 2.925453 2.175839 4.793670 6.912576 5.179634 31 H 1.092970 2.209694 2.793116 4.900404 3.757003 32 H 2.174858 1.090212 3.424883 5.942343 5.068950 33 H 3.852993 5.024290 3.363613 3.433374 1.084621 34 H 5.768825 6.888167 3.930533 2.187382 2.125612 21 22 23 24 25 21 C 0.000000 22 H 8.595900 0.000000 23 H 7.759390 3.513089 0.000000 24 H 6.348882 8.812193 8.304302 0.000000 25 H 7.319373 7.334398 6.940909 2.229499 0.000000 26 H 3.307762 7.281775 7.894706 6.726382 7.314520 27 H 7.493620 3.900743 4.507974 5.237812 3.499806 28 H 6.105478 3.429752 4.198268 5.479375 4.362820 29 H 3.821623 7.645027 6.339298 3.263651 3.904059 30 H 6.419079 5.722831 4.695160 3.751993 2.324944 31 H 4.732159 7.774576 7.732968 2.266919 3.367444 32 H 6.023621 5.819621 6.423058 3.429062 2.811866 33 H 2.131984 8.518409 7.083554 5.049879 5.990590 34 H 1.081597 9.437786 8.352198 7.125402 8.180192 26 27 28 29 30 26 H 0.000000 27 H 6.630656 0.000000 28 H 5.025638 1.795374 0.000000 29 H 5.284054 5.121071 4.580774 0.000000 30 H 6.692027 2.516377 3.049482 3.168286 0.000000 31 H 4.497128 4.825953 4.355021 2.856099 3.957608 32 H 4.959654 2.704744 2.531614 3.951536 3.041820 33 H 4.774027 6.759450 5.770223 2.117199 5.076072 34 H 4.220348 8.451072 7.081853 4.486738 7.230931 31 32 33 34 31 H 0.000000 32 H 2.368733 0.000000 33 H 4.115552 5.504779 0.000000 34 H 5.673370 7.059135 2.489245 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.975557 -1.086318 0.085301 2 8 0 -2.665333 -0.269948 0.533861 3 8 0 -4.352512 -1.796980 1.477369 4 8 0 -3.320451 -2.240361 -0.854390 5 8 0 1.397618 3.472516 0.755169 6 8 0 -0.737098 3.512478 -0.872560 7 8 0 0.113553 0.468768 0.844928 8 8 0 -5.098396 -0.365564 -0.541064 9 8 0 1.615819 -0.031847 -1.711139 10 8 0 4.934822 -2.926148 -0.480099 11 7 0 2.394455 0.098904 0.455638 12 7 0 3.279323 -1.453788 -1.047451 13 6 0 -1.908011 0.456924 -0.458340 14 6 0 1.382235 1.093383 0.820857 15 6 0 -0.876566 1.309535 0.245745 16 6 0 1.294469 2.330870 -0.097702 17 6 0 -0.122487 2.249646 -0.720648 18 6 0 2.367960 -0.439577 -0.838833 19 6 0 4.195003 -2.022628 -0.132092 20 6 0 3.240383 -0.415267 1.421161 21 6 0 4.119862 -1.411325 1.186815 22 1 0 -3.959383 -2.508273 -1.535682 23 1 0 -3.568573 -2.142266 1.936363 24 1 0 1.430813 4.250148 0.174371 25 1 0 -0.766825 3.910268 0.014576 26 1 0 3.278563 -1.847285 -1.982324 27 1 0 -2.581312 1.105694 -1.029763 28 1 0 -1.409555 -0.251064 -1.127532 29 1 0 1.658681 1.442357 1.822340 30 1 0 -1.372726 1.906875 1.026832 31 1 0 2.081238 2.338728 -0.856330 32 1 0 -0.061519 1.809375 -1.716141 33 1 0 3.150440 0.053440 2.395136 34 1 0 4.775797 -1.781713 1.962968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902536 0.1553619 0.1251729 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24684 -19.19180 -19.19146 -19.18919 -19.18228 Alpha occ. eigenvalues -- -19.17803 -19.17122 -19.14758 -19.13366 -19.11340 Alpha occ. eigenvalues -- -14.42119 -14.39924 -10.35359 -10.31427 -10.30826 Alpha occ. eigenvalues -- -10.27684 -10.26565 -10.25911 -10.25884 -10.25523 Alpha occ. eigenvalues -- -10.21425 -6.69229 -4.85629 -4.85618 -4.85405 Alpha occ. eigenvalues -- -1.10465 -1.09796 -1.07754 -1.05743 -1.05037 Alpha occ. eigenvalues -- -1.04072 -1.04032 -1.03527 -0.99240 -0.96451 Alpha occ. eigenvalues -- -0.94061 -0.81847 -0.79562 -0.77869 -0.71960 Alpha occ. eigenvalues -- -0.69952 -0.66382 -0.63446 -0.63203 -0.61466 Alpha occ. eigenvalues -- -0.59375 -0.57373 -0.56669 -0.54979 -0.53964 Alpha occ. eigenvalues -- -0.53768 -0.51907 -0.51136 -0.49765 -0.47418 Alpha occ. eigenvalues -- -0.47173 -0.47142 -0.46669 -0.45439 -0.44656 Alpha occ. eigenvalues -- -0.44202 -0.43163 -0.42500 -0.41768 -0.41413 Alpha occ. eigenvalues -- -0.40827 -0.40044 -0.39334 -0.37812 -0.37332 Alpha occ. eigenvalues -- -0.36916 -0.35480 -0.34410 -0.34355 -0.32706 Alpha occ. eigenvalues -- -0.31931 -0.31219 -0.30046 -0.29585 -0.29332 Alpha occ. eigenvalues -- -0.28905 -0.28298 -0.27065 -0.25600 Alpha virt. eigenvalues -- -0.04876 -0.00528 0.02912 0.03307 0.06596 Alpha virt. eigenvalues -- 0.07130 0.08088 0.08532 0.09009 0.10084 Alpha virt. eigenvalues -- 0.10925 0.11226 0.11514 0.12764 0.13851 Alpha virt. eigenvalues -- 0.14032 0.14604 0.15178 0.15321 0.15807 Alpha virt. eigenvalues -- 0.17221 0.18013 0.18647 0.20186 0.20762 Alpha virt. eigenvalues -- 0.21837 0.22384 0.23109 0.25395 0.26927 Alpha virt. eigenvalues -- 0.27885 0.27998 0.30667 0.31523 0.32551 Alpha virt. eigenvalues -- 0.33589 0.34223 0.35152 0.37607 0.38259 Alpha virt. eigenvalues -- 0.40765 0.45584 0.46612 0.48681 0.50530 Alpha virt. eigenvalues -- 0.50624 0.52072 0.53254 0.54473 0.54749 Alpha virt. eigenvalues -- 0.55231 0.56551 0.57161 0.58613 0.58983 Alpha virt. eigenvalues -- 0.60515 0.61257 0.62046 0.62536 0.62711 Alpha virt. eigenvalues -- 0.64914 0.65628 0.67362 0.68535 0.70165 Alpha virt. eigenvalues -- 0.72087 0.73194 0.75458 0.75772 0.76852 Alpha virt. eigenvalues -- 0.76921 0.77560 0.78965 0.79286 0.80249 Alpha virt. eigenvalues -- 0.80577 0.82430 0.82952 0.83467 0.84008 Alpha virt. eigenvalues -- 0.84683 0.85692 0.86119 0.87545 0.88702 Alpha virt. eigenvalues -- 0.88959 0.89582 0.90616 0.91382 0.93139 Alpha virt. eigenvalues -- 0.93454 0.93865 0.94305 0.95580 0.97051 Alpha virt. eigenvalues -- 0.97815 0.98897 0.99781 1.00195 1.00784 Alpha virt. eigenvalues -- 1.01898 1.02952 1.03206 1.04638 1.05904 Alpha virt. eigenvalues -- 1.06591 1.07086 1.10083 1.10597 1.11192 Alpha virt. eigenvalues -- 1.12332 1.13544 1.14203 1.15797 1.16668 Alpha virt. eigenvalues -- 1.18103 1.20294 1.21176 1.23246 1.23647 Alpha virt. eigenvalues -- 1.24055 1.25884 1.28902 1.29650 1.30550 Alpha virt. eigenvalues -- 1.34145 1.35553 1.36339 1.36703 1.38178 Alpha virt. eigenvalues -- 1.40178 1.41127 1.41945 1.43627 1.44731 Alpha virt. eigenvalues -- 1.45900 1.48150 1.51713 1.54550 1.54788 Alpha virt. eigenvalues -- 1.56889 1.57230 1.59888 1.62297 1.63772 Alpha virt. eigenvalues -- 1.65564 1.66400 1.68126 1.71208 1.71972 Alpha virt. eigenvalues -- 1.72165 1.72554 1.74083 1.74939 1.76005 Alpha virt. eigenvalues -- 1.76657 1.77925 1.78602 1.79065 1.79570 Alpha virt. eigenvalues -- 1.80247 1.80463 1.82145 1.82395 1.83450 Alpha virt. eigenvalues -- 1.85233 1.85734 1.86467 1.86882 1.89957 Alpha virt. eigenvalues -- 1.90747 1.91694 1.92099 1.95182 1.95518 Alpha virt. eigenvalues -- 1.96383 1.96539 1.98841 1.99371 2.00396 Alpha virt. eigenvalues -- 2.02136 2.03332 2.06220 2.06946 2.08789 Alpha virt. eigenvalues -- 2.10716 2.12611 2.12882 2.14949 2.16175 Alpha virt. eigenvalues -- 2.16297 2.18156 2.19906 2.21226 2.22244 Alpha virt. eigenvalues -- 2.25194 2.26474 2.28967 2.30203 2.31483 Alpha virt. eigenvalues -- 2.33247 2.34230 2.36215 2.37311 2.38837 Alpha virt. eigenvalues -- 2.40342 2.40962 2.43385 2.47721 2.51297 Alpha virt. eigenvalues -- 2.51699 2.53357 2.54131 2.57367 2.58050 Alpha virt. eigenvalues -- 2.61023 2.61853 2.62703 2.63121 2.64107 Alpha virt. eigenvalues -- 2.65859 2.67633 2.68304 2.73257 2.74281 Alpha virt. eigenvalues -- 2.76035 2.78631 2.82813 2.83267 2.84937 Alpha virt. eigenvalues -- 2.87106 2.92852 2.94545 2.97584 2.98556 Alpha virt. eigenvalues -- 3.00530 3.02807 3.05030 3.23128 3.38159 Alpha virt. eigenvalues -- 3.50371 3.65936 3.73150 3.75361 3.87669 Alpha virt. eigenvalues -- 3.89057 3.96161 3.97276 3.98439 4.03702 Alpha virt. eigenvalues -- 4.06905 4.15466 4.21711 4.27135 4.34464 Alpha virt. eigenvalues -- 4.41764 4.47752 4.58219 4.65347 4.69166 Alpha virt. eigenvalues -- 4.71129 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.147039 2 O -0.533687 3 O -0.616176 4 O -0.657080 5 O -0.645290 6 O -0.624614 7 O -0.493823 8 O -0.541491 9 O -0.521898 10 O -0.496342 11 N -0.500593 12 N -0.706945 13 C -0.060229 14 C 0.264063 15 C 0.126417 16 C 0.054260 17 C 0.088016 18 C 0.813811 19 C 0.625667 20 C 0.109805 21 C -0.255964 22 H 0.440961 23 H 0.439615 24 H 0.405267 25 H 0.391171 26 H 0.358437 27 H 0.183226 28 H 0.187345 29 H 0.167665 30 H 0.143621 31 H 0.165634 32 H 0.187475 33 H 0.185219 34 H 0.169417 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.147039 2 O -0.533687 3 O -0.176560 4 O -0.216119 5 O -0.240024 6 O -0.233443 7 O -0.493823 8 O -0.541491 9 O -0.521898 10 O -0.496342 11 N -0.500593 12 N -0.348508 13 C 0.310342 14 C 0.431728 15 C 0.270039 16 C 0.219894 17 C 0.275491 18 C 0.813811 19 C 0.625667 20 C 0.295024 21 C -0.086547 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8268.7524 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0287 Y= 1.9709 Z= 1.8115 Tot= 4.0421 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H13N2O9P1\MILO\22-Oct-2006\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\UMP_3405\\0,1\P,-2.1035032155,-1. 11694371,3.3645392222\O,-1.9086229929,-0.5271949332,1.8817814258\O,-2. 7575076668,0.1602570874,4.0898143337\O,-0.5623128306,-1.1942609161,3.8 77130396\O,-1.2771810686,-0.1334088091,-3.5962471672\O,-1.7999294503,- 2.3630904208,-2.1950467825\O,-0.6328134054,0.5697641203,-0.4705925079\ O,-2.8638409613,-2.3655517883,3.5528318331\O,2.0247653613,-0.759987142 ,-0.928777409\O,5.0065442262,2.7060995455,-0.8699698162\N,1.2707709143 ,1.3063884655,-1.621509634\N,3.4787305967,1.0051193064,-0.9234616274\C ,-1.2341839676,-1.3246433031,0.8840090347\C,-0.1055867954,0.8227754066 ,-1.758339338\C,-1.3824168029,-0.6485284853,-0.4604070262\C,-0.2886433 63,-0.4488545732,-2.614070418\C,-0.8335582058,-1.5071751523,-1.6213725 314\C,2.2451836724,0.424361333,-1.1327711537\C,3.8652818432,2.35266695 56,-1.1095403088\C,1.5557439956,2.6466914664,-1.8074599711\C,2.7732785 742,3.1862711189,-1.5906711987\H,-0.4681036936,-1.9162983658,4.5205251 289\H,-2.3195072003,0.9897838821,3.835848027\H,-1.3321781666,-0.899864 4223,-4.1900998187\H,-2.5139097094,-1.7888857015,-2.5216221504\H,4.196 8877879,0.3772777507,-0.5786528911\H,-1.6926564611,-2.3188927029,0.838 924781\H,-0.1739468428,-1.410273926,1.1410855214\H,-0.6566370077,1.634 1304608,-2.2474393447\H,-2.446399869,-0.4266753212,-0.6387545786\H,0.6 440404532,-0.7658021377,-3.0875975517\H,-0.0173534569,-2.1427171542,-1 .2771941838\H,0.7178452658,3.24180604,-2.1541122065\H,2.9645531599,4.2 37610296,-1.7578572144\\Version=IA64L-G03RevC.02\State=1-A\HF=-1478.73 20072\RMSD=7.239e-09\RMSF=1.985e-05\Dipole=-0.0082402,0.7772623,-1.387 3716\PG=C01 [X(C9H13N2O9P1)]\\@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 1 hours 4 minutes 9.5 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 15:17:40 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-27012.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 22-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- UMP_3405 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-2.1035032155,-1.11694371,3.3645392222 O,0,-1.9086229929,-0.5271949332,1.8817814258 O,0,-2.7575076668,0.1602570874,4.0898143337 O,0,-0.5623128306,-1.1942609161,3.877130396 O,0,-1.2771810686,-0.1334088091,-3.5962471672 O,0,-1.7999294503,-2.3630904208,-2.1950467825 O,0,-0.6328134054,0.5697641203,-0.4705925079 O,0,-2.8638409613,-2.3655517883,3.5528318331 O,0,2.0247653613,-0.759987142,-0.928777409 O,0,5.0065442262,2.7060995455,-0.8699698162 N,0,1.2707709143,1.3063884655,-1.621509634 N,0,3.4787305967,1.0051193064,-0.9234616274 C,0,-1.2341839676,-1.3246433031,0.8840090347 C,0,-0.1055867954,0.8227754066,-1.758339338 C,0,-1.3824168029,-0.6485284853,-0.4604070262 C,0,-0.288643363,-0.4488545732,-2.614070418 C,0,-0.8335582058,-1.5071751523,-1.6213725314 C,0,2.2451836724,0.424361333,-1.1327711537 C,0,3.8652818432,2.3526669556,-1.1095403088 C,0,1.5557439956,2.6466914664,-1.8074599711 C,0,2.7732785742,3.1862711189,-1.5906711987 H,0,-0.4681036936,-1.9162983658,4.5205251289 H,0,-2.3195072003,0.9897838821,3.835848027 H,0,-1.3321781666,-0.8998644223,-4.1900998187 H,0,-2.5139097094,-1.7888857015,-2.5216221504 H,0,4.1968877879,0.3772777507,-0.5786528911 H,0,-1.6926564611,-2.3188927029,0.838924781 H,0,-0.1739468428,-1.410273926,1.1410855214 H,0,-0.6566370077,1.6341304608,-2.2474393447 H,0,-2.446399869,-0.4266753212,-0.6387545786 H,0,0.6440404532,-0.7658021377,-3.0875975517 H,0,-0.0173534569,-2.1427171542,-1.2771941838 H,0,0.7178452658,3.24180604,-2.1541122065 H,0,2.9645531599,4.237610296,-1.7578572144 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607592 0.000000 3 O 1.607790 2.463454 0.000000 4 O 1.626037 2.497788 2.588211 0.000000 5 O 7.078326 5.528344 7.832825 7.582072 0.000000 6 O 5.705614 4.472455 6.839862 6.306282 2.684792 7 O 4.440287 2.892174 5.047706 4.692489 3.267932 8 O 1.473971 2.661655 2.584447 2.602715 7.655670 9 O 5.966790 4.839936 6.993086 5.475246 4.290786 10 O 9.115893 8.114547 9.558309 8.292161 7.414890 11 N 6.489911 5.073817 7.082363 6.312566 3.530533 12 N 7.351968 6.264260 8.045955 6.649285 5.573035 13 C 2.636643 1.444417 3.847419 3.070372 4.636117 14 C 5.830786 4.280635 6.455425 6.002962 2.380090 15 C 3.920407 2.403635 4.821776 4.447991 3.179609 16 C 6.283616 4.779451 7.169964 6.539588 1.428770 17 C 5.159880 3.793180 6.252965 5.514075 2.446255 18 C 6.443019 5.219875 7.236855 5.966665 4.334383 19 C 8.226906 7.111933 8.700649 7.553223 6.229704 20 C 7.369167 5.973767 7.717794 7.180087 4.353640 21 C 8.176477 6.911437 8.486122 7.759645 5.607926 22 H 2.156340 3.311748 3.120731 0.971684 8.349568 23 H 2.169583 2.507674 0.971832 2.803478 7.588415 24 H 7.597015 6.110558 8.468317 8.109227 0.971154 25 H 5.938589 4.620411 6.897071 6.716126 2.329146 26 H 7.581318 6.644477 8.378860 6.706246 6.271531 27 H 2.827049 2.084316 4.224734 3.431205 4.961825 28 H 2.958543 2.082681 4.223311 2.771900 5.028900 29 H 6.415305 4.825895 6.837159 6.746781 2.308366 30 H 4.076814 2.579227 4.775002 4.952998 3.193719 31 H 7.021564 5.591757 7.996459 7.081405 2.085603 32 H 5.191331 4.020689 6.451117 5.269119 3.317001 33 H 7.577217 6.114911 7.782072 7.595616 4.177554 34 H 8.977493 7.726460 9.141228 8.584701 6.362216 6 7 8 9 10 6 O 0.000000 7 O 3.596879 0.000000 8 O 5.845513 5.457244 0.000000 9 O 4.336089 3.006808 6.823572 0.000000 10 O 8.589563 6.043657 10.354988 4.572551 0.000000 11 N 4.819048 2.343258 7.573108 2.306143 4.059557 12 N 6.389524 4.159257 8.463264 2.286841 2.287009 13 C 3.298337 2.405280 3.295738 3.771708 7.633480 14 C 3.634729 1.414311 6.780998 2.780595 5.519963 15 C 2.474473 1.430471 4.609650 3.441030 7.227731 16 C 2.474644 2.398027 6.952414 2.879041 6.405828 17 C 1.412645 2.382912 5.624167 3.034467 7.240379 18 C 5.026058 2.956770 7.472658 1.221834 3.591727 19 C 7.450591 4.880559 9.448830 3.620607 1.218519 20 C 6.042242 3.300095 8.566682 3.549299 3.576372 21 C 7.216295 4.438710 9.436921 4.070790 2.395298 22 H 6.860925 5.578431 2.622559 6.102979 8.966369 23 H 6.919785 4.644005 3.410964 6.681022 8.874767 24 H 2.517947 4.060007 8.027903 4.682399 8.012842 25 H 0.972692 3.648078 6.111791 4.918878 8.915721 26 H 6.788532 4.834743 8.628219 2.476706 2.482704 27 H 3.036189 3.344016 2.956204 4.401611 8.546938 28 H 3.831639 2.593957 3.736925 3.088938 6.915661 29 H 4.157840 2.071383 7.383248 3.828915 5.926058 30 H 2.567036 2.076118 4.637121 4.492942 8.087899 31 H 3.053026 3.203562 7.678524 2.562604 6.000284 32 H 2.017076 2.896023 5.610820 2.490700 6.994026 33 H 6.144569 3.434869 8.765851 4.384499 4.508763 34 H 8.152342 5.296338 10.284714 5.152335 2.702517 11 12 13 14 15 11 N 0.000000 12 N 2.335192 0.000000 13 C 4.413021 5.559344 0.000000 14 C 1.465252 3.684780 3.587080 0.000000 15 C 3.494176 5.155553 1.512137 2.340867 0.000000 16 C 2.549084 4.377820 3.727950 1.543641 2.423732 17 C 3.513451 5.039299 2.543768 2.444866 1.544785 18 C 1.402254 1.379394 4.385478 2.464993 3.842220 19 C 2.843993 1.414189 6.595559 4.304568 6.080040 20 C 1.382823 2.678449 5.549703 2.467611 4.615822 21 C 2.406749 2.387521 6.521668 3.728551 5.766540 22 H 7.150803 7.331383 3.763135 6.859889 5.220430 23 H 6.540114 7.501388 3.904850 6.018660 4.692549 24 H 4.270896 6.119210 5.092801 3.222650 3.738489 25 H 4.971391 6.802376 3.667634 3.633647 2.613293 26 H 3.242369 1.014312 5.876432 4.483460 5.674055 27 H 5.289452 6.395178 1.095793 4.374317 2.138838 28 H 4.135142 4.841336 1.094314 3.660307 2.146028 29 H 2.052828 4.387464 4.346708 1.095980 2.988440 30 H 4.217425 6.102316 2.143507 2.879931 1.101402 31 H 2.614609 3.981848 4.428735 2.202827 3.320002 32 H 3.697857 4.717691 2.611651 3.005567 2.182462 33 H 2.082122 3.760287 5.821775 2.585805 4.734389 34 H 3.388149 3.377809 7.453021 4.592043 6.667374 16 17 18 19 20 16 C 0.000000 17 C 1.549975 0.000000 18 C 3.062194 3.667181 0.000000 19 C 5.231370 6.102414 2.518654 0.000000 20 C 3.692532 4.795623 2.422660 2.430536 0.000000 21 C 4.861774 5.919346 2.848983 1.455628 1.349272 22 H 7.286155 6.166348 6.693308 8.288542 8.059791 23 H 6.913432 6.182565 6.770767 8.035293 7.043425 24 H 1.943256 2.686226 4.888594 6.861661 5.157046 25 H 2.599238 1.927016 5.429212 7.735665 6.061885 26 H 4.994538 5.472094 2.029387 2.072189 3.692675 27 H 4.170308 2.729468 5.188411 7.517358 6.497114 28 H 3.877974 2.841769 3.793218 5.961578 5.305160 29 H 2.146780 3.207968 3.335654 4.717930 2.472548 30 H 2.925453 2.175839 4.793670 6.912576 5.179634 31 H 1.092970 2.209694 2.793116 4.900404 3.757003 32 H 2.174858 1.090212 3.424883 5.942343 5.068950 33 H 3.852993 5.024290 3.363613 3.433374 1.084621 34 H 5.768825 6.888167 3.930533 2.187382 2.125612 21 22 23 24 25 21 C 0.000000 22 H 8.595900 0.000000 23 H 7.759390 3.513089 0.000000 24 H 6.348882 8.812193 8.304302 0.000000 25 H 7.319373 7.334398 6.940909 2.229499 0.000000 26 H 3.307762 7.281775 7.894706 6.726382 7.314520 27 H 7.493620 3.900743 4.507974 5.237812 3.499806 28 H 6.105478 3.429752 4.198268 5.479375 4.362820 29 H 3.821623 7.645027 6.339298 3.263651 3.904059 30 H 6.419079 5.722831 4.695160 3.751993 2.324944 31 H 4.732159 7.774576 7.732968 2.266919 3.367444 32 H 6.023621 5.819621 6.423058 3.429062 2.811866 33 H 2.131984 8.518409 7.083554 5.049879 5.990590 34 H 1.081597 9.437786 8.352198 7.125402 8.180192 26 27 28 29 30 26 H 0.000000 27 H 6.630656 0.000000 28 H 5.025638 1.795374 0.000000 29 H 5.284054 5.121071 4.580774 0.000000 30 H 6.692027 2.516377 3.049482 3.168286 0.000000 31 H 4.497128 4.825953 4.355021 2.856099 3.957608 32 H 4.959654 2.704744 2.531614 3.951536 3.041820 33 H 4.774027 6.759450 5.770223 2.117199 5.076072 34 H 4.220348 8.451072 7.081853 4.486738 7.230931 31 32 33 34 31 H 0.000000 32 H 2.368733 0.000000 33 H 4.115552 5.504779 0.000000 34 H 5.673370 7.059135 2.489245 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.975557 -1.086318 0.085301 2 8 0 -2.665333 -0.269948 0.533861 3 8 0 -4.352512 -1.796980 1.477369 4 8 0 -3.320451 -2.240361 -0.854390 5 8 0 1.397618 3.472516 0.755169 6 8 0 -0.737098 3.512478 -0.872560 7 8 0 0.113553 0.468768 0.844928 8 8 0 -5.098396 -0.365564 -0.541064 9 8 0 1.615819 -0.031847 -1.711139 10 8 0 4.934822 -2.926148 -0.480099 11 7 0 2.394455 0.098904 0.455638 12 7 0 3.279323 -1.453788 -1.047451 13 6 0 -1.908011 0.456924 -0.458340 14 6 0 1.382235 1.093383 0.820857 15 6 0 -0.876566 1.309535 0.245745 16 6 0 1.294469 2.330870 -0.097702 17 6 0 -0.122487 2.249646 -0.720648 18 6 0 2.367960 -0.439577 -0.838833 19 6 0 4.195003 -2.022628 -0.132092 20 6 0 3.240383 -0.415267 1.421161 21 6 0 4.119862 -1.411325 1.186815 22 1 0 -3.959383 -2.508273 -1.535682 23 1 0 -3.568573 -2.142266 1.936363 24 1 0 1.430813 4.250148 0.174371 25 1 0 -0.766825 3.910268 0.014576 26 1 0 3.278563 -1.847285 -1.982324 27 1 0 -2.581312 1.105694 -1.029763 28 1 0 -1.409555 -0.251064 -1.127532 29 1 0 1.658681 1.442357 1.822340 30 1 0 -1.372726 1.906875 1.026832 31 1 0 2.081238 2.338728 -0.856330 32 1 0 -0.061519 1.809375 -1.716141 33 1 0 3.150440 0.053440 2.395136 34 1 0 4.775797 -1.781713 1.962968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902536 0.1553619 0.1251729 264 basis functions, 411 primitive gaussians, 264 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.3987670476 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -1469.62094398 A.U. after 12 cycles Convg = 0.8863D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 264 NOA= 84 NOB= 84 NVA= 180 NVB= 180 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 438.0006 Anisotropy = 213.4823 XX= 482.9024 YX= -80.4027 ZX= 83.1232 XY= -69.9664 YY= 438.3664 ZY= -55.9463 XZ= 48.2385 YZ= -62.0181 ZZ= 392.7329 Eigenvalues: 349.9060 383.7736 580.3221 2 O Isotropic = 269.3258 Anisotropy = 114.2317 XX= 302.4726 YX= 41.2967 ZX= 17.9526 XY= 25.3456 YY= 261.9904 ZY= 33.5920 XZ= 50.1046 YZ= 45.2530 ZZ= 243.5143 Eigenvalues: 211.7004 250.7966 345.4802 3 O Isotropic = 264.2835 Anisotropy = 80.4445 XX= 238.7240 YX= 14.8520 ZX= -16.6463 XY= 13.3189 YY= 257.6767 ZY= -27.2536 XZ= -13.4744 YZ= -32.9250 ZZ= 296.4499 Eigenvalues: 231.2014 243.7360 317.9132 4 O Isotropic = 259.4587 Anisotropy = 104.1370 XX= 245.2072 YX= -45.2243 ZX= -25.6474 XY= -36.6153 YY= 286.5517 ZY= 42.2032 XZ= -6.1118 YZ= 26.3842 ZZ= 246.6172 Eigenvalues: 218.5145 230.9782 328.8834 5 O Isotropic = 319.5314 Anisotropy = 93.4460 XX= 272.5727 YX= -23.7329 ZX= -9.6855 XY= -0.4991 YY= 339.7437 ZY= -44.5961 XZ= 14.3289 YZ= -30.9518 ZZ= 346.2777 Eigenvalues: 270.1386 306.6269 381.8287 6 O Isotropic = 319.6308 Anisotropy = 67.7910 XX= 275.0835 YX= 29.8776 ZX= -12.1547 XY= -3.7177 YY= 319.1819 ZY= 3.6656 XZ= 5.3284 YZ= -6.1210 ZZ= 364.6269 Eigenvalues: 271.4013 322.6662 364.8248 7 O Isotropic = 266.0059 Anisotropy = 75.6708 XX= 292.4432 YX= 12.7419 ZX= -2.1955 XY= 4.8044 YY= 303.4593 ZY= -44.7881 XZ= -11.4799 YZ= -16.5503 ZZ= 202.1152 Eigenvalues: 193.3747 288.1900 316.4531 8 O Isotropic = 220.0525 Anisotropy = 84.1038 XX= 242.9357 YX= -45.4903 ZX= 16.3487 XY= -34.3536 YY= 224.6312 ZY= -2.9192 XZ= 13.4688 YZ= 6.1537 ZZ= 192.5907 Eigenvalues: 181.5198 202.5160 276.1217 9 O Isotropic = 31.5766 Anisotropy = 436.6226 XX= 61.6638 YX= 201.9349 ZX= -147.8952 XY= 194.2808 YY= 104.2167 ZY= -47.0705 XZ= -111.0957 YZ= -55.8911 ZZ= -71.1507 Eigenvalues: -173.0151 -54.9134 322.6584 10 O Isotropic = -71.7158 Anisotropy = 613.2109 XX= -21.9120 YX= 349.0476 ZX= -50.5174 XY= 336.3684 YY= -65.1679 ZY= -136.2594 XZ= -76.8515 YZ= -111.4130 ZZ= -128.0676 Eigenvalues: -395.8975 -156.3414 337.0915 11 N Isotropic = 136.9380 Anisotropy = 102.8011 XX= 144.0136 YX= 60.2051 ZX= -6.7101 XY= 59.9404 YY= 140.2239 ZY= -10.3694 XZ= -30.6198 YZ= 3.1232 ZZ= 126.5766 Eigenvalues: 79.6132 125.7288 205.4721 12 N Isotropic = 127.9116 Anisotropy = 53.6229 XX= 158.7893 YX= 9.7576 ZX= 9.6815 XY= 6.3574 YY= 139.6333 ZY= -39.6504 XZ= 2.8226 YZ= -35.8915 ZZ= 85.3123 Eigenvalues: 65.0379 155.0367 163.6603 13 C Isotropic = 144.1656 Anisotropy = 55.1502 XX= 146.6544 YX= 23.2705 ZX= -13.8932 XY= 27.5364 YY= 140.1125 ZY= -13.6752 XZ= -18.5141 YZ= -11.5321 ZZ= 145.7298 Eigenvalues: 117.6932 133.8711 180.9323 14 C Isotropic = 114.0860 Anisotropy = 25.1294 XX= 125.8370 YX= 7.0810 ZX= 0.1222 XY= 8.1086 YY= 117.7448 ZY= -6.9052 XZ= -0.6940 YZ= -6.4004 ZZ= 98.6762 Eigenvalues: 96.4363 114.9828 130.8390 15 C Isotropic = 127.2785 Anisotropy = 46.7501 XX= 135.8060 YX= -2.0337 ZX= 8.0578 XY= -22.1620 YY= 130.9134 ZY= -26.4989 XZ= 5.5894 YZ= -25.1826 ZZ= 115.1162 Eigenvalues: 95.9134 127.4770 158.4452 16 C Isotropic = 136.4982 Anisotropy = 23.0923 XX= 133.1210 YX= -2.4169 ZX= 9.7300 XY= -0.8028 YY= 150.8533 ZY= 8.1583 XZ= 7.9502 YZ= 2.3077 ZZ= 125.5202 Eigenvalues: 118.8324 138.7692 151.8930 17 C Isotropic = 140.3020 Anisotropy = 41.8610 XX= 148.4270 YX= -6.3693 ZX= 4.8511 XY= -6.6338 YY= 158.5186 ZY= -16.9800 XZ= 4.6312 YZ= -19.9643 ZZ= 113.9604 Eigenvalues: 107.1722 145.5244 168.2093 18 C Isotropic = 74.2414 Anisotropy = 68.3998 XX= 98.3093 YX= 30.6868 ZX= 20.9487 XY= 31.2848 YY= 66.8338 ZY= -48.1564 XZ= 26.7810 YZ= -55.2520 ZZ= 57.5813 Eigenvalues: -4.2300 107.1130 119.8413 19 C Isotropic = 65.5775 Anisotropy = 86.6910 XX= 81.6038 YX= 18.0302 ZX= -61.3926 XY= 22.5577 YY= 106.4760 ZY= 16.2791 XZ= -50.4337 YZ= 4.5590 ZZ= 8.6528 Eigenvalues: -24.3649 97.7260 123.3715 20 C Isotropic = 78.4516 Anisotropy = 111.1935 XX= 118.9041 YX= 24.6915 ZX= -26.1913 XY= 23.8484 YY= 116.9451 ZY= -28.5111 XZ= -34.7753 YZ= -22.9837 ZZ= -0.4945 Eigenvalues: -10.9119 93.6860 152.5805 21 C Isotropic = 113.4689 Anisotropy = 93.1512 XX= 129.0317 YX= 31.6710 ZX= -42.0306 XY= 33.0001 YY= 142.3797 ZY= 2.5469 XZ= -39.5724 YZ= -0.9540 ZZ= 68.9953 Eigenvalues: 45.7228 119.1142 175.5697 22 H Isotropic = 29.2542 Anisotropy = 18.0214 XX= 27.2261 YX= 3.4180 ZX= 6.1450 XY= 3.5023 YY= 27.4765 ZY= 7.0974 XZ= 5.6728 YZ= 7.1997 ZZ= 33.0601 Eigenvalues: 22.4645 24.0297 41.2685 23 H Isotropic = 29.0821 Anisotropy = 15.7188 XX= 29.9577 YX= -2.9210 ZX= 5.6178 XY= -2.4435 YY= 26.0064 ZY= -6.8950 XZ= 4.8708 YZ= -6.8306 ZZ= 31.2822 Eigenvalues: 21.2028 26.4823 39.5613 24 H Isotropic = 31.8835 Anisotropy = 21.5596 XX= 24.6113 YX= 3.9049 ZX= 2.6046 XY= 3.0175 YY= 43.3730 ZY= -5.7325 XZ= 0.5334 YZ= -7.8921 ZZ= 27.6662 Eigenvalues: 22.0044 27.3896 46.2566 25 H Isotropic = 31.7594 Anisotropy = 16.3935 XX= 27.5842 YX= -5.0673 ZX= 0.5484 XY= -3.4153 YY= 32.6223 ZY= 7.2047 XZ= -0.9414 YZ= 9.1258 ZZ= 35.0717 Eigenvalues: 23.1818 29.4080 42.6884 26 H Isotropic = 25.8930 Anisotropy = 8.4995 XX= 23.5167 YX= -1.4169 ZX= 0.3504 XY= -1.7210 YY= 24.2695 ZY= 3.2950 XZ= -0.2705 YZ= 3.5431 ZZ= 29.8929 Eigenvalues: 21.5720 24.5477 31.5594 27 H Isotropic = 27.6460 Anisotropy = 6.3650 XX= 29.7524 YX= 3.6746 ZX= 1.4519 XY= 1.9103 YY= 27.5728 ZY= -4.4168 XZ= 2.6106 YZ= -4.2984 ZZ= 25.6129 Eigenvalues: 20.8665 30.1822 31.8894 28 H Isotropic = 27.6355 Anisotropy = 6.8860 XX= 29.7478 YX= 2.3723 ZX= -2.8028 XY= 4.3119 YY= 25.9585 ZY= 1.6700 XZ= -3.2669 YZ= 3.4773 ZZ= 27.2003 Eigenvalues: 21.4763 29.2040 32.2262 29 H Isotropic = 27.2542 Anisotropy = 6.2278 XX= 26.7251 YX= -0.3801 ZX= 3.6413 XY= -0.8686 YY= 26.3122 ZY= 1.9325 XZ= 3.0885 YZ= 1.2565 ZZ= 28.7252 Eigenvalues: 23.4486 26.9080 31.4060 30 H Isotropic = 28.1442 Anisotropy = 5.3260 XX= 29.9936 YX= -1.4446 ZX= -1.5359 XY= -0.9039 YY= 28.2293 ZY= 2.4093 XZ= -2.0900 YZ= 1.2309 ZZ= 26.2097 Eigenvalues: 24.9170 27.8207 31.6949 31 H Isotropic = 27.8319 Anisotropy = 6.4688 XX= 27.3252 YX= 0.8867 ZX= -4.3828 XY= -2.4891 YY= 28.7460 ZY= 1.4420 XZ= -4.0638 YZ= 0.8018 ZZ= 27.4244 Eigenvalues: 23.1423 28.2089 32.1444 32 H Isotropic = 27.5807 Anisotropy = 5.1029 XX= 25.4052 YX= -1.4690 ZX= -0.7144 XY= -0.7255 YY= 26.8146 ZY= 2.3227 XZ= 0.4957 YZ= 0.3256 ZZ= 30.5223 Eigenvalues: 24.7502 27.0092 30.9826 33 H Isotropic = 24.8916 Anisotropy = 6.1407 XX= 25.2960 YX= -2.8581 ZX= 2.1549 XY= -2.7446 YY= 24.1445 ZY= -0.4375 XZ= 2.6199 YZ= -0.8309 ZZ= 25.2343 Eigenvalues: 21.5033 24.1862 28.9854 34 H Isotropic = 26.3436 Anisotropy = 4.0882 XX= 26.5824 YX= -2.3131 ZX= 1.2124 XY= -2.0680 YY= 25.7695 ZY= 0.0711 XZ= 1.6532 YZ= -0.4747 ZZ= 26.6790 Eigenvalues: 23.7276 26.2342 29.0691 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.92072 -19.15530 -19.14970 -19.14835 -19.14588 Alpha occ. eigenvalues -- -19.14227 -19.13148 -19.11886 -19.10457 -19.06596 Alpha occ. eigenvalues -- -14.41449 -14.38648 -10.34637 -10.30547 -10.30135 Alpha occ. eigenvalues -- -10.27015 -10.25515 -10.25008 -10.24902 -10.24486 Alpha occ. eigenvalues -- -10.20480 -6.71426 -4.84678 -4.84666 -4.84560 Alpha occ. eigenvalues -- -1.14015 -1.12784 -1.11620 -1.09819 -1.08796 Alpha occ. eigenvalues -- -1.06466 -1.06163 -1.05725 -1.03051 -0.98439 Alpha occ. eigenvalues -- -0.97264 -0.84830 -0.82310 -0.80636 -0.74413 Alpha occ. eigenvalues -- -0.72417 -0.68752 -0.65164 -0.64839 -0.62582 Alpha occ. eigenvalues -- -0.61427 -0.59044 -0.57643 -0.56449 -0.55438 Alpha occ. eigenvalues -- -0.54875 -0.53363 -0.52694 -0.51406 -0.48930 Alpha occ. eigenvalues -- -0.48555 -0.48269 -0.47196 -0.46123 -0.45199 Alpha occ. eigenvalues -- -0.44043 -0.43968 -0.43055 -0.42917 -0.41787 Alpha occ. eigenvalues -- -0.41434 -0.39796 -0.38900 -0.38401 -0.36705 Alpha occ. eigenvalues -- -0.36586 -0.35298 -0.34253 -0.33951 -0.32441 Alpha occ. eigenvalues -- -0.31927 -0.31760 -0.29878 -0.29599 -0.29194 Alpha occ. eigenvalues -- -0.28668 -0.28258 -0.27583 -0.26075 Alpha virt. eigenvalues -- -0.03679 0.01020 0.05767 0.06837 0.09655 Alpha virt. eigenvalues -- 0.10400 0.11469 0.11866 0.12373 0.12730 Alpha virt. eigenvalues -- 0.13332 0.14191 0.15048 0.15441 0.16706 Alpha virt. eigenvalues -- 0.17167 0.17877 0.18440 0.18697 0.19595 Alpha virt. eigenvalues -- 0.20813 0.21108 0.22024 0.23047 0.23386 Alpha virt. eigenvalues -- 0.24692 0.25709 0.25857 0.29833 0.30607 Alpha virt. eigenvalues -- 0.31268 0.31957 0.35085 0.35826 0.37337 Alpha virt. eigenvalues -- 0.42937 0.46241 0.47287 0.49359 0.52281 Alpha virt. eigenvalues -- 0.53730 0.54614 0.62971 0.64571 0.65887 Alpha virt. eigenvalues -- 0.66446 0.68575 0.69769 0.70650 0.71233 Alpha virt. eigenvalues -- 0.72796 0.73973 0.74467 0.75195 0.76556 Alpha virt. eigenvalues -- 0.77670 0.78414 0.79029 0.80790 0.81261 Alpha virt. eigenvalues -- 0.82578 0.83651 0.86091 0.87993 0.89177 Alpha virt. eigenvalues -- 0.91655 0.93671 0.95257 0.95793 0.97703 Alpha virt. eigenvalues -- 0.99529 1.00020 1.02112 1.03706 1.04250 Alpha virt. eigenvalues -- 1.04543 1.05569 1.07322 1.08436 1.09589 Alpha virt. eigenvalues -- 1.10314 1.11632 1.12319 1.14319 1.15025 Alpha virt. eigenvalues -- 1.18291 1.21667 1.22895 1.26401 1.32336 Alpha virt. eigenvalues -- 1.37578 1.43393 1.46275 1.48010 1.48897 Alpha virt. eigenvalues -- 1.50567 1.51504 1.53412 1.56191 1.56329 Alpha virt. eigenvalues -- 1.57218 1.57468 1.58755 1.59857 1.61175 Alpha virt. eigenvalues -- 1.62119 1.62977 1.64039 1.65569 1.66003 Alpha virt. eigenvalues -- 1.68310 1.68547 1.69815 1.70388 1.71221 Alpha virt. eigenvalues -- 1.72974 1.74542 1.75250 1.76590 1.78022 Alpha virt. eigenvalues -- 1.84109 1.86704 1.90360 1.93091 1.94924 Alpha virt. eigenvalues -- 1.96661 1.99508 2.01550 2.01948 2.03125 Alpha virt. eigenvalues -- 2.05977 2.06996 2.07315 2.08314 2.10820 Alpha virt. eigenvalues -- 2.13792 2.16925 2.18201 2.19456 2.22845 Alpha virt. eigenvalues -- 2.23629 2.24756 2.27458 2.29622 2.34824 Alpha virt. eigenvalues -- 2.36060 2.39440 2.43352 2.44070 2.45325 Alpha virt. eigenvalues -- 2.50858 2.51961 2.55375 2.59490 2.60482 Alpha virt. eigenvalues -- 2.61616 2.63189 2.64997 2.66531 2.70095 Alpha virt. eigenvalues -- 2.73008 2.75794 2.76668 2.77977 2.79774 Alpha virt. eigenvalues -- 2.80410 2.80931 2.82141 2.92357 2.93817 Alpha virt. eigenvalues -- 3.01712 3.08552 3.15324 3.22361 3.24937 Alpha virt. eigenvalues -- 3.35004 3.44416 3.46495 3.50398 3.59504 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.188644 2 O -0.582455 3 O -0.496677 4 O -0.520110 5 O -0.476079 6 O -0.469051 7 O -0.511899 8 O -0.502266 9 O -0.521605 10 O -0.499008 11 N -0.837870 12 N -0.763597 13 C -0.019462 14 C 0.346332 15 C 0.035774 16 C 0.002645 17 C 0.041310 18 C 0.995841 19 C 0.679433 20 C 0.238971 21 C -0.282053 22 H 0.295974 23 H 0.294202 24 H 0.265525 25 H 0.246510 26 H 0.291629 27 H 0.184828 28 H 0.196854 29 H 0.198881 30 H 0.181327 31 H 0.186574 32 H 0.221215 33 H 0.205442 34 H 0.184220 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.188644 2 O -0.582455 3 O -0.202475 4 O -0.224137 5 O -0.210553 6 O -0.222541 7 O -0.511899 8 O -0.502266 9 O -0.521605 10 O -0.499008 11 N -0.837870 12 N -0.471968 13 C 0.362221 14 C 0.545214 15 C 0.217101 16 C 0.189220 17 C 0.262524 18 C 0.995841 19 C 0.679433 20 C 0.444413 21 C -0.097834 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8266.4602 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9532 Y= 1.9936 Z= 1.4143 Tot= 3.8336 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H13N2O9P1\MILO\22-Oct-2006\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\UMP_3405\\0,1\P,0, -2.1035032155,-1.11694371,3.3645392222\O,0,-1.9086229929,-0.5271949332 ,1.8817814258\O,0,-2.7575076668,0.1602570874,4.0898143337\O,0,-0.56231 28306,-1.1942609161,3.877130396\O,0,-1.2771810686,-0.1334088091,-3.596 2471672\O,0,-1.7999294503,-2.3630904208,-2.1950467825\O,0,-0.632813405 4,0.5697641203,-0.4705925079\O,0,-2.8638409613,-2.3655517883,3.5528318 331\O,0,2.0247653613,-0.759987142,-0.928777409\O,0,5.0065442262,2.7060 995455,-0.8699698162\N,0,1.2707709143,1.3063884655,-1.621509634\N,0,3. 4787305967,1.0051193064,-0.9234616274\C,0,-1.2341839676,-1.3246433031, 0.8840090347\C,0,-0.1055867954,0.8227754066,-1.758339338\C,0,-1.382416 8029,-0.6485284853,-0.4604070262\C,0,-0.288643363,-0.4488545732,-2.614 070418\C,0,-0.8335582058,-1.5071751523,-1.6213725314\C,0,2.2451836724, 0.424361333,-1.1327711537\C,0,3.8652818432,2.3526669556,-1.1095403088\ C,0,1.5557439956,2.6466914664,-1.8074599711\C,0,2.7732785742,3.1862711 189,-1.5906711987\H,0,-0.4681036936,-1.9162983658,4.5205251289\H,0,-2. 3195072003,0.9897838821,3.835848027\H,0,-1.3321781666,-0.8998644223,-4 .1900998187\H,0,-2.5139097094,-1.7888857015,-2.5216221504\H,0,4.196887 7879,0.3772777507,-0.5786528911\H,0,-1.6926564611,-2.3188927029,0.8389 24781\H,0,-0.1739468428,-1.410273926,1.1410855214\H,0,-0.6566370077,1. 6341304608,-2.2474393447\H,0,-2.446399869,-0.4266753212,-0.6387545786\ H,0,0.6440404532,-0.7658021377,-3.0875975517\H,0,-0.0173534569,-2.1427 171542,-1.2771941838\H,0,0.7178452658,3.24180604,-2.1541122065\H,0,2.9 645531599,4.237610296,-1.7578572144\\Version=IA64L-G03RevC.02\State=1- A\HF=-1469.620944\RMSD=8.863e-09\Dipole=0.0541111,0.6319112,-1.3684171 \PG=C01 [X(C9H13N2O9P1)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 1 minutes 26.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 15:19:08 2006.