Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9064.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9065. 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 21-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) --------------------------------- ------------- cytidine_3758 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5691 1.8854 -1.9789 C 1.0539 0.9895 -1.1111 C 1.11 -2.3528 2.324 C 0.7634 2.9237 -2.3557 C -0.9489 2.1142 -1.0748 C -0.0897 -1.4761 1.8992 C -1.066 -2.139 0.8979 C -1.3328 -1.0519 -0.167 C -0.6522 0.2174 0.3936 N 1.1799 3.8444 -3.1439 N -0.4491 2.9943 -1.9117 N -0.1837 1.1149 -0.6066 O 1.9397 -1.6758 3.2615 O -2.2456 -2.5896 1.5633 O -2.7193 -0.8494 -0.4386 O -2.1206 2.3026 -0.7775 O 0.383 -0.2967 1.246 H 2.4926 1.7812 -2.3344 H 1.6427 0.2266 -0.8611 H 0.7549 -3.2765 2.7848 H 1.7188 -2.61 1.4544 H -0.6249 -1.1617 2.8023 H -0.6203 -3.0147 0.4162 H -0.8579 -1.3462 -1.1084 H -1.3427 0.7273 1.0796 H 0.5768 4.4512 -3.5215 H 2.092 3.9183 -3.3389 H 2.6637 -2.307 3.4593 H -1.9297 -3.2108 2.253 H -2.7571 -0.1325 -1.1053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3495 estimate D2E/DX2 ! ! R2 R(1,4) 1.3672 estimate D2E/DX2 ! ! R3 R(1,18) 0.995 estimate D2E/DX2 ! ! R4 R(2,12) 1.3423 estimate D2E/DX2 ! ! R5 R(2,19) 0.9956 estimate D2E/DX2 ! ! R6 R(3,6) 1.5454 estimate D2E/DX2 ! ! R7 R(3,13) 1.4232 estimate D2E/DX2 ! ! R8 R(3,20) 1.0916 estimate D2E/DX2 ! ! R9 R(3,21) 1.0922 estimate D2E/DX2 ! ! R10 R(4,10) 1.2816 estimate D2E/DX2 ! ! R11 R(4,11) 1.2932 estimate D2E/DX2 ! ! R12 R(5,11) 1.3133 estimate D2E/DX2 ! ! R13 R(5,12) 1.3429 estimate D2E/DX2 ! ! R14 R(5,16) 1.2234 estimate D2E/DX2 ! ! R15 R(6,7) 1.5476 estimate D2E/DX2 ! ! R16 R(6,17) 1.4287 estimate D2E/DX2 ! ! R17 R(6,22) 1.0958 estimate D2E/DX2 ! ! R18 R(7,8) 1.545 estimate D2E/DX2 ! ! R19 R(7,14) 1.4273 estimate D2E/DX2 ! ! R20 R(7,23) 1.0943 estimate D2E/DX2 ! ! R21 R(8,9) 1.5455 estimate D2E/DX2 ! ! R22 R(8,15) 1.4273 estimate D2E/DX2 ! ! R23 R(8,24) 1.0947 estimate D2E/DX2 ! ! R24 R(9,12) 1.4232 estimate D2E/DX2 ! ! R25 R(9,17) 1.4361 estimate D2E/DX2 ! ! R26 R(9,25) 1.0988 estimate D2E/DX2 ! ! R27 R(10,26) 0.9352 estimate D2E/DX2 ! ! R28 R(10,27) 0.9356 estimate D2E/DX2 ! ! R29 R(13,28) 0.9807 estimate D2E/DX2 ! ! R30 R(14,29) 0.9805 estimate D2E/DX2 ! ! R31 R(15,30) 0.9797 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.1564 estimate D2E/DX2 ! ! A2 A(2,1,18) 120.9675 estimate D2E/DX2 ! ! A3 A(4,1,18) 121.8711 estimate D2E/DX2 ! ! A4 A(1,2,12) 122.1166 estimate D2E/DX2 ! ! A5 A(1,2,19) 116.3854 estimate D2E/DX2 ! ! A6 A(12,2,19) 121.4979 estimate D2E/DX2 ! ! A7 A(6,3,13) 111.3317 estimate D2E/DX2 ! ! A8 A(6,3,20) 110.092 estimate D2E/DX2 ! ! A9 A(6,3,21) 110.3304 estimate D2E/DX2 ! ! A10 A(13,3,20) 108.3052 estimate D2E/DX2 ! ! A11 A(13,3,21) 108.1503 estimate D2E/DX2 ! ! A12 A(20,3,21) 108.5502 estimate D2E/DX2 ! ! A13 A(1,4,10) 121.5725 estimate D2E/DX2 ! ! A14 A(1,4,11) 119.9595 estimate D2E/DX2 ! ! A15 A(10,4,11) 118.4677 estimate D2E/DX2 ! ! A16 A(11,5,12) 120.2653 estimate D2E/DX2 ! ! A17 A(11,5,16) 114.5908 estimate D2E/DX2 ! ! A18 A(12,5,16) 125.1414 estimate D2E/DX2 ! ! A19 A(3,6,7) 115.123 estimate D2E/DX2 ! ! A20 A(3,6,17) 109.7024 estimate D2E/DX2 ! ! A21 A(3,6,22) 108.3826 estimate D2E/DX2 ! ! A22 A(7,6,17) 105.4567 estimate D2E/DX2 ! ! A23 A(7,6,22) 110.3641 estimate D2E/DX2 ! ! A24 A(17,6,22) 107.5501 estimate D2E/DX2 ! ! A25 A(6,7,8) 104.6843 estimate D2E/DX2 ! ! A26 A(6,7,14) 110.7904 estimate D2E/DX2 ! ! A27 A(6,7,23) 111.754 estimate D2E/DX2 ! ! A28 A(8,7,14) 113.6246 estimate D2E/DX2 ! ! A29 A(8,7,23) 109.2684 estimate D2E/DX2 ! ! A30 A(14,7,23) 106.8087 estimate D2E/DX2 ! ! A31 A(7,8,9) 104.5851 estimate D2E/DX2 ! ! A32 A(7,8,15) 113.4996 estimate D2E/DX2 ! ! A33 A(7,8,24) 109.1873 estimate D2E/DX2 ! ! A34 A(9,8,15) 112.3516 estimate D2E/DX2 ! ! A35 A(9,8,24) 109.9795 estimate D2E/DX2 ! ! A36 A(15,8,24) 107.2126 estimate D2E/DX2 ! ! A37 A(8,9,12) 114.0776 estimate D2E/DX2 ! ! A38 A(8,9,17) 103.8112 estimate D2E/DX2 ! ! A39 A(8,9,25) 109.3195 estimate D2E/DX2 ! ! A40 A(12,9,17) 113.9284 estimate D2E/DX2 ! ! A41 A(12,9,25) 110.6703 estimate D2E/DX2 ! ! A42 A(17,9,25) 104.3907 estimate D2E/DX2 ! ! A43 A(4,10,26) 120.3251 estimate D2E/DX2 ! ! A44 A(4,10,27) 120.1153 estimate D2E/DX2 ! ! A45 A(26,10,27) 119.5572 estimate D2E/DX2 ! ! A46 A(4,11,5) 122.618 estimate D2E/DX2 ! ! A47 A(2,12,5) 117.6348 estimate D2E/DX2 ! ! A48 A(2,12,9) 120.5793 estimate D2E/DX2 ! ! A49 A(5,12,9) 121.7851 estimate D2E/DX2 ! ! A50 A(3,13,28) 104.8969 estimate D2E/DX2 ! ! A51 A(7,14,29) 105.1692 estimate D2E/DX2 ! ! A52 A(8,15,30) 105.7112 estimate D2E/DX2 ! ! A53 A(6,17,9) 109.1709 estimate D2E/DX2 ! ! D1 D(4,1,2,12) -1.4957 estimate D2E/DX2 ! ! D2 D(4,1,2,19) 178.6086 estimate D2E/DX2 ! ! D3 D(18,1,2,12) 179.3022 estimate D2E/DX2 ! ! D4 D(18,1,2,19) -0.5936 estimate D2E/DX2 ! ! D5 D(2,1,4,10) 177.8713 estimate D2E/DX2 ! ! D6 D(2,1,4,11) -1.9358 estimate D2E/DX2 ! ! D7 D(18,1,4,10) -2.9343 estimate D2E/DX2 ! ! D8 D(18,1,4,11) 177.2586 estimate D2E/DX2 ! ! D9 D(1,2,12,5) 5.1863 estimate D2E/DX2 ! ! D10 D(1,2,12,9) -174.498 estimate D2E/DX2 ! ! D11 D(19,2,12,5) -174.9232 estimate D2E/DX2 ! ! D12 D(19,2,12,9) 5.3925 estimate D2E/DX2 ! ! D13 D(13,3,6,7) -178.9315 estimate D2E/DX2 ! ! D14 D(13,3,6,17) 62.3451 estimate D2E/DX2 ! ! D15 D(13,3,6,22) -54.8174 estimate D2E/DX2 ! ! D16 D(20,3,6,7) -58.8072 estimate D2E/DX2 ! ! D17 D(20,3,6,17) -177.5306 estimate D2E/DX2 ! ! D18 D(20,3,6,22) 65.3069 estimate D2E/DX2 ! ! D19 D(21,3,6,7) 60.9803 estimate D2E/DX2 ! ! D20 D(21,3,6,17) -57.743 estimate D2E/DX2 ! ! D21 D(21,3,6,22) -174.9056 estimate D2E/DX2 ! ! D22 D(6,3,13,28) -179.6668 estimate D2E/DX2 ! ! D23 D(20,3,13,28) 59.1589 estimate D2E/DX2 ! ! D24 D(21,3,13,28) -58.2985 estimate D2E/DX2 ! ! D25 D(1,4,10,26) 168.1636 estimate D2E/DX2 ! ! D26 D(1,4,10,27) -12.4066 estimate D2E/DX2 ! ! D27 D(11,4,10,26) -12.0265 estimate D2E/DX2 ! ! D28 D(11,4,10,27) 167.4033 estimate D2E/DX2 ! ! D29 D(1,4,11,5) 1.5342 estimate D2E/DX2 ! ! D30 D(10,4,11,5) -178.2789 estimate D2E/DX2 ! ! D31 D(12,5,11,4) 2.3523 estimate D2E/DX2 ! ! D32 D(16,5,11,4) -178.2004 estimate D2E/DX2 ! ! D33 D(11,5,12,2) -5.586 estimate D2E/DX2 ! ! D34 D(11,5,12,9) 174.0943 estimate D2E/DX2 ! ! D35 D(16,5,12,2) 175.0286 estimate D2E/DX2 ! ! D36 D(16,5,12,9) -5.2911 estimate D2E/DX2 ! ! D37 D(3,6,7,8) -134.6084 estimate D2E/DX2 ! ! D38 D(3,6,7,14) 102.5293 estimate D2E/DX2 ! ! D39 D(3,6,7,23) -16.4531 estimate D2E/DX2 ! ! D40 D(17,6,7,8) -13.5443 estimate D2E/DX2 ! ! D41 D(17,6,7,14) -136.4066 estimate D2E/DX2 ! ! D42 D(17,6,7,23) 104.611 estimate D2E/DX2 ! ! D43 D(22,6,7,8) 102.3267 estimate D2E/DX2 ! ! D44 D(22,6,7,14) -20.5355 estimate D2E/DX2 ! ! D45 D(22,6,7,23) -139.518 estimate D2E/DX2 ! ! D46 D(3,6,17,9) 156.4324 estimate D2E/DX2 ! ! D47 D(7,6,17,9) 31.8977 estimate D2E/DX2 ! ! D48 D(22,6,17,9) -85.8848 estimate D2E/DX2 ! ! D49 D(6,7,8,9) -7.5306 estimate D2E/DX2 ! ! D50 D(6,7,8,15) -130.325 estimate D2E/DX2 ! ! D51 D(6,7,8,24) 110.1392 estimate D2E/DX2 ! ! D52 D(14,7,8,9) 113.4751 estimate D2E/DX2 ! ! D53 D(14,7,8,15) -9.3194 estimate D2E/DX2 ! ! D54 D(14,7,8,24) -128.8552 estimate D2E/DX2 ! ! D55 D(23,7,8,9) -127.364 estimate D2E/DX2 ! ! D56 D(23,7,8,15) 109.8416 estimate D2E/DX2 ! ! D57 D(23,7,8,24) -9.6942 estimate D2E/DX2 ! ! D58 D(6,7,14,29) -57.8724 estimate D2E/DX2 ! ! D59 D(8,7,14,29) -175.39 estimate D2E/DX2 ! ! D60 D(23,7,14,29) 64.0535 estimate D2E/DX2 ! ! D61 D(7,8,9,12) 150.44 estimate D2E/DX2 ! ! D62 D(7,8,9,17) 25.8762 estimate D2E/DX2 ! ! D63 D(7,8,9,25) -85.0636 estimate D2E/DX2 ! ! D64 D(15,8,9,12) -86.0227 estimate D2E/DX2 ! ! D65 D(15,8,9,17) 149.4136 estimate D2E/DX2 ! ! D66 D(15,8,9,25) 38.4738 estimate D2E/DX2 ! ! D67 D(24,8,9,12) 33.3139 estimate D2E/DX2 ! ! D68 D(24,8,9,17) -91.2498 estimate D2E/DX2 ! ! D69 D(24,8,9,25) 157.8104 estimate D2E/DX2 ! ! D70 D(7,8,15,30) 178.7779 estimate D2E/DX2 ! ! D71 D(9,8,15,30) 60.3741 estimate D2E/DX2 ! ! D72 D(24,8,15,30) -60.5661 estimate D2E/DX2 ! ! D73 D(8,9,12,2) -88.9365 estimate D2E/DX2 ! ! D74 D(8,9,12,5) 91.3925 estimate D2E/DX2 ! ! D75 D(17,9,12,2) 30.0327 estimate D2E/DX2 ! ! D76 D(17,9,12,5) -149.6382 estimate D2E/DX2 ! ! D77 D(25,9,12,2) 147.2921 estimate D2E/DX2 ! ! D78 D(25,9,12,5) -32.3789 estimate D2E/DX2 ! ! D79 D(8,9,17,6) -36.6137 estimate D2E/DX2 ! ! D80 D(12,9,17,6) -161.2737 estimate D2E/DX2 ! ! D81 D(25,9,17,6) 77.8929 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 175 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349498 0.000000 3 C 6.057067 4.793123 0.000000 4 C 1.367186 2.318307 7.061245 0.000000 5 C 2.685157 2.297276 5.978712 2.286475 0.000000 6 C 5.393604 4.055726 1.545425 6.179821 4.740586 7 C 5.604955 4.279903 2.610450 6.289956 4.689879 8 C 4.509073 3.279478 3.723532 4.998986 3.315972 9 C 3.653102 2.402298 3.665750 4.109335 2.417039 10 N 2.312225 3.506937 8.264872 1.281569 3.436067 11 N 2.303759 2.630436 6.997387 1.293165 1.313308 12 N 2.355671 1.342348 4.720913 2.688514 1.342886 13 O 6.346754 5.196931 1.423249 7.354728 6.442950 14 O 6.864746 5.554194 3.448882 7.403318 5.546777 15 O 5.314323 4.250982 4.955372 5.480945 3.510269 16 O 3.902730 3.451517 6.459785 3.345734 1.223423 17 O 4.070427 2.767732 2.432727 4.846434 3.601737 18 H 0.995033 2.047708 6.379830 2.072654 3.679865 19 H 2.001627 0.995591 4.133030 3.206454 3.213268 20 H 7.071136 5.784997 1.091629 8.054023 6.845370 21 H 5.658496 4.469931 1.092242 6.786125 5.985945 22 H 6.079336 4.770821 2.158094 6.724792 5.086099 23 H 5.877155 4.601001 2.659276 6.697959 5.351325 24 H 4.134167 3.018357 4.082554 4.734598 3.461759 25 H 4.378835 3.257546 4.129320 4.589239 2.592298 26 H 3.153982 4.245117 8.986022 1.930587 3.711559 27 H 2.501141 3.823430 8.506436 1.929013 4.198571 28 H 6.953300 5.860625 1.924834 8.048949 7.290813 29 H 7.491451 6.153175 3.159269 8.131728 6.355458 30 H 4.852948 3.972737 5.625326 4.826777 2.884125 6 7 8 9 10 6 C 0.000000 7 C 1.547643 0.000000 8 C 2.448352 1.544986 0.000000 9 C 2.334776 2.445030 1.545513 0.000000 10 N 7.439924 7.561831 6.256944 5.387544 0.000000 11 N 5.885287 5.884317 4.494067 3.614807 2.212381 12 N 3.605711 3.691861 2.491727 1.423165 3.968308 13 O 2.452388 3.851674 4.780494 4.304300 8.489938 14 O 2.449615 1.427324 2.488305 3.433128 8.676874 15 O 3.573914 2.486504 1.427289 2.470531 6.674891 16 O 5.056466 4.862814 3.499430 2.806374 4.343995 17 O 1.428671 2.369566 2.347523 1.436149 6.087280 18 H 5.933097 6.203174 5.230465 4.447159 2.575901 19 H 3.676908 4.003399 3.312090 2.615516 4.302771 20 H 2.176942 2.858317 4.245051 4.461514 9.275631 21 H 2.180424 2.878653 3.790630 3.839418 7.943177 22 H 1.095845 2.185503 3.054492 2.775698 7.979701 23 H 2.201844 1.094319 2.168032 3.232336 7.934878 24 H 3.106874 2.167274 1.094704 2.177880 5.936179 25 H 2.663968 2.885352 2.172478 1.098810 5.823897 26 H 8.059845 8.103124 6.721856 5.896059 0.935156 27 H 7.829244 8.038303 6.818584 5.929490 0.935635 28 H 3.271929 4.527655 5.540518 5.173616 9.145689 29 H 2.553421 1.931587 3.297505 4.103892 9.411269 30 H 4.236426 3.301314 1.937610 2.607630 5.955803 11 12 13 14 15 11 N 0.000000 12 N 2.303447 0.000000 13 O 7.367374 5.221018 0.000000 14 O 6.817843 4.762690 4.608215 0.000000 15 O 4.700836 3.211848 6.006659 2.694493 0.000000 16 O 2.135128 2.278469 6.973322 5.424812 3.226205 17 O 4.636177 2.397059 2.896113 3.502514 3.573181 18 H 3.209967 3.254509 6.600806 7.533027 6.138242 19 H 3.624852 2.046847 4.550073 5.378436 4.512574 20 H 7.926516 5.627340 2.047739 3.311630 5.324583 21 H 6.887568 4.662843 2.046249 3.965948 5.136136 22 H 6.286894 4.122883 2.655624 2.490118 3.871366 23 H 6.446434 4.276720 4.054872 2.034244 3.134487 24 H 4.433097 2.600646 5.199156 3.257259 2.039670 25 H 3.858197 2.082495 4.616246 3.471458 2.585719 26 H 2.401351 4.495097 9.241575 9.132031 6.961674 27 H 3.057428 4.528060 8.653463 9.230336 7.368264 28 H 8.163391 6.028982 0.980670 5.270285 6.804036 29 H 7.618410 5.471518 4.283171 0.980494 3.666659 30 H 3.969134 2.902946 6.596260 3.663386 0.979726 16 17 18 19 20 16 O 0.000000 17 O 4.137502 0.000000 18 H 4.896673 4.646218 0.000000 19 H 4.298743 2.510091 2.304284 0.000000 20 H 7.216983 3.374229 7.403117 5.133467 0.000000 21 H 6.622387 2.679393 5.851189 3.662462 1.772932 22 H 5.201294 2.046010 6.690677 4.526576 2.525180 23 H 5.652389 3.013752 6.344809 4.154358 2.751360 24 H 3.875261 2.860853 4.744424 2.964432 4.635104 25 H 2.556466 2.013531 5.241720 3.595779 4.830947 26 H 4.407038 6.731209 3.494052 5.105009 9.975895 27 H 5.188184 6.458190 2.395140 4.468782 9.542153 28 H 7.879620 3.760531 7.092927 5.111499 2.244638 29 H 6.294279 3.854168 8.094507 5.854518 2.737555 30 H 2.538168 3.926296 5.721214 4.421179 6.111608 21 22 23 24 25 21 H 0.000000 22 H 3.067138 0.000000 23 H 2.590952 3.021110 0.000000 24 H 3.847664 3.921977 2.272609 0.000000 25 H 4.544318 2.655420 3.868401 3.053159 0.000000 26 H 8.713455 8.540444 8.525151 6.441371 6.222703 27 H 8.107632 8.420349 8.338095 6.433662 6.442266 28 H 2.237022 3.543762 4.532764 5.847109 5.560682 29 H 3.782892 2.490591 2.264248 3.990551 4.150912 30 H 5.720468 4.568902 3.897172 2.253894 2.741089 26 27 28 29 30 26 H 0.000000 27 H 1.616526 0.000000 28 H 9.937806 9.235623 0.000000 29 H 9.916332 9.912996 4.834391 0.000000 30 H 6.161430 6.701621 7.412766 4.630194 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635076 1.455122 -0.748454 2 6 0 -1.353286 1.070279 -0.575088 3 6 0 3.394801 1.604297 -0.194929 4 6 0 -3.603930 0.666781 -0.192542 5 6 0 -2.026388 -0.791170 0.590853 6 6 0 2.550548 0.409893 0.304045 7 6 0 2.494474 -0.802055 -0.656808 8 6 0 1.003851 -1.206931 -0.689953 9 6 0 0.338562 -0.331591 0.396224 10 7 0 -4.845659 0.974070 -0.270653 11 7 0 -3.275070 -0.415973 0.433375 12 7 0 -1.025478 -0.020118 0.135880 13 8 0 3.411129 2.660921 0.758442 14 8 0 3.360472 -1.844388 -0.208653 15 8 0 0.787693 -2.600730 -0.471423 16 8 0 -1.884762 -1.856467 1.175530 17 8 0 1.193204 0.819547 0.479832 18 1 0 -2.858147 2.272423 -1.270324 19 1 0 -0.658358 1.640731 -1.002710 20 1 0 4.424108 1.287462 -0.373246 21 1 0 2.984748 1.994989 -1.128850 22 1 0 2.932415 0.102228 1.284043 23 1 0 2.818411 -0.533969 -1.667119 24 1 0 0.586991 -0.964647 -1.672757 25 1 0 0.444670 -0.822073 1.373748 26 1 0 -5.501974 0.351217 -0.034385 27 1 0 -5.100983 1.827296 -0.557408 28 1 0 3.961089 3.361826 0.348574 29 1 0 4.251008 -1.436579 -0.163862 30 1 0 -0.183739 -2.725576 -0.495836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8489322 0.2812904 0.2277795 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1300.7552095203 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -891.044260632 A.U. after 15 cycles Convg = 0.8461D-08 -V/T = 2.0071 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16567 -19.15592 -19.15259 -19.13886 -19.07383 Alpha occ. eigenvalues -- -14.40246 -14.35406 -14.28764 -10.28126 -10.28048 Alpha occ. eigenvalues -- -10.26150 -10.25244 -10.25225 -10.25133 -10.24800 Alpha occ. eigenvalues -- -10.24714 -10.18455 -1.07587 -1.04918 -1.02741 Alpha occ. eigenvalues -- -1.02421 -1.00643 -0.99551 -0.96929 -0.89292 Alpha occ. eigenvalues -- -0.80652 -0.77816 -0.76283 -0.70546 -0.68907 Alpha occ. eigenvalues -- -0.65260 -0.61558 -0.60425 -0.59506 -0.56384 Alpha occ. eigenvalues -- -0.55320 -0.54619 -0.52577 -0.51286 -0.50465 Alpha occ. eigenvalues -- -0.49135 -0.47577 -0.46392 -0.45908 -0.44234 Alpha occ. eigenvalues -- -0.44021 -0.43019 -0.42097 -0.39966 -0.38364 Alpha occ. eigenvalues -- -0.37704 -0.37446 -0.35491 -0.34744 -0.33826 Alpha occ. eigenvalues -- -0.31758 -0.28096 -0.28040 -0.27007 -0.26696 Alpha occ. eigenvalues -- -0.25814 -0.25055 -0.22496 -0.21922 Alpha virt. eigenvalues -- -0.03170 0.03324 0.04245 0.05354 0.08087 Alpha virt. eigenvalues -- 0.08513 0.09014 0.11085 0.12110 0.13138 Alpha virt. eigenvalues -- 0.14275 0.14671 0.14770 0.16009 0.16517 Alpha virt. eigenvalues -- 0.17188 0.18357 0.19528 0.20421 0.21676 Alpha virt. eigenvalues -- 0.22610 0.23684 0.24405 0.26369 0.27169 Alpha virt. eigenvalues -- 0.28737 0.31528 0.33212 0.35244 0.36378 Alpha virt. eigenvalues -- 0.37631 0.40028 0.42540 0.48872 0.49688 Alpha virt. eigenvalues -- 0.50709 0.52733 0.53326 0.54741 0.55204 Alpha virt. eigenvalues -- 0.55984 0.57581 0.57898 0.59255 0.59776 Alpha virt. eigenvalues -- 0.60358 0.61110 0.62225 0.63753 0.65215 Alpha virt. eigenvalues -- 0.66666 0.67318 0.68178 0.68860 0.69854 Alpha virt. eigenvalues -- 0.71317 0.71864 0.72654 0.75273 0.76568 Alpha virt. eigenvalues -- 0.79584 0.79784 0.82197 0.82244 0.82910 Alpha virt. eigenvalues -- 0.83679 0.84302 0.85412 0.86833 0.87690 Alpha virt. eigenvalues -- 0.88075 0.88521 0.89365 0.90753 0.91247 Alpha virt. eigenvalues -- 0.93001 0.93541 0.95059 0.96004 0.97178 Alpha virt. eigenvalues -- 0.97653 0.98308 0.99742 1.00129 1.01548 Alpha virt. eigenvalues -- 1.03585 1.06357 1.06974 1.07955 1.08881 Alpha virt. eigenvalues -- 1.09922 1.12897 1.13875 1.16403 1.17109 Alpha virt. eigenvalues -- 1.19052 1.21085 1.22451 1.26714 1.26893 Alpha virt. eigenvalues -- 1.28110 1.29747 1.32045 1.35561 1.36780 Alpha virt. eigenvalues -- 1.37572 1.40282 1.42608 1.44336 1.45445 Alpha virt. eigenvalues -- 1.46360 1.47809 1.49324 1.50113 1.53162 Alpha virt. eigenvalues -- 1.54725 1.57945 1.59634 1.61355 1.63722 Alpha virt. eigenvalues -- 1.64575 1.67743 1.69386 1.70881 1.73262 Alpha virt. eigenvalues -- 1.73878 1.74620 1.76390 1.77702 1.80383 Alpha virt. eigenvalues -- 1.81888 1.83613 1.84469 1.86150 1.88704 Alpha virt. eigenvalues -- 1.89014 1.89750 1.91544 1.92610 1.94135 Alpha virt. eigenvalues -- 1.96279 1.98509 1.99087 2.01399 2.02211 Alpha virt. eigenvalues -- 2.04409 2.04918 2.05725 2.05959 2.09306 Alpha virt. eigenvalues -- 2.10025 2.11150 2.14573 2.18443 2.20423 Alpha virt. eigenvalues -- 2.21898 2.23565 2.24057 2.26038 2.27181 Alpha virt. eigenvalues -- 2.29615 2.32731 2.33605 2.36813 2.37585 Alpha virt. eigenvalues -- 2.39001 2.39193 2.41031 2.42325 2.44460 Alpha virt. eigenvalues -- 2.48201 2.49979 2.52346 2.53339 2.55216 Alpha virt. eigenvalues -- 2.56069 2.57278 2.58167 2.61243 2.63349 Alpha virt. eigenvalues -- 2.64476 2.69954 2.70917 2.73620 2.75978 Alpha virt. eigenvalues -- 2.77804 2.79274 2.80508 2.82464 2.85736 Alpha virt. eigenvalues -- 2.89140 2.91652 2.94758 2.98397 3.03095 Alpha virt. eigenvalues -- 3.04372 3.11359 3.20840 3.39117 3.61312 Alpha virt. eigenvalues -- 3.69558 3.75479 3.90299 3.98017 4.06382 Alpha virt. eigenvalues -- 4.08809 4.13466 4.21447 4.23654 4.26692 Alpha virt. eigenvalues -- 4.37911 4.41559 4.47270 4.55977 4.61551 Alpha virt. eigenvalues -- 4.71190 4.80326 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.210854 2 C 0.127267 3 C -0.046298 4 C 0.516099 5 C 0.658342 6 C 0.127748 7 C 0.085714 8 C 0.108293 9 C 0.257918 10 N -0.731321 11 N -0.533718 12 N -0.476823 13 O -0.609454 14 O -0.605529 15 O -0.611123 16 O -0.542109 17 O -0.530179 18 H 0.119826 19 H 0.172190 20 H 0.118243 21 H 0.127840 22 H 0.157184 23 H 0.128485 24 H 0.124663 25 H 0.194560 26 H 0.345755 27 H 0.335010 28 H 0.394226 29 H 0.389329 30 H 0.408714 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.091027 2 C 0.299457 3 C 0.199785 4 C 0.516099 5 C 0.658342 6 C 0.284932 7 C 0.214199 8 C 0.232957 9 C 0.452478 10 N -0.050556 11 N -0.533718 12 N -0.476823 13 O -0.215228 14 O -0.216200 15 O -0.202409 16 O -0.542109 17 O -0.530179 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4667.0471 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6349 Y= 7.2080 Z= -5.2750 Tot= 8.9546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.097538570 RMS 0.019832158 Step number 1 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00283 0.00923 0.01330 0.01331 Eigenvalues --- 0.01384 0.01385 0.02022 0.02490 0.02552 Eigenvalues --- 0.02590 0.02634 0.02648 0.02899 0.02915 Eigenvalues --- 0.03011 0.03258 0.03259 0.03536 0.04070 Eigenvalues --- 0.04775 0.04893 0.04917 0.05186 0.05238 Eigenvalues --- 0.05659 0.05721 0.06156 0.06395 0.07979 Eigenvalues --- 0.08635 0.10754 0.11588 0.13654 0.13874 Eigenvalues --- 0.15548 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16921 0.19261 Eigenvalues --- 0.20311 0.22055 0.22461 0.24493 0.24970 Eigenvalues --- 0.24999 0.25000 0.25000 0.25974 0.27103 Eigenvalues --- 0.27939 0.28044 0.33814 0.34146 0.34275 Eigenvalues --- 0.34318 0.34555 0.34625 0.37963 0.38998 Eigenvalues --- 0.41376 0.41381 0.41975 0.41987 0.48369 Eigenvalues --- 0.48472 0.48572 0.51255 0.51289 0.51438 Eigenvalues --- 0.51897 0.54458 0.56181 0.61062 0.61179 Eigenvalues --- 0.61908 0.67286 0.72583 0.938831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.320D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.656D-01. Angle between NR and scaled steps= 56.29 degrees. Angle between quadratic step and forces= 13.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04191501 RMS(Int)= 0.00074039 Iteration 2 RMS(Cart)= 0.00082256 RMS(Int)= 0.00007839 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00007839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55018 0.01489 0.00000 0.01442 0.01430 2.56448 R2 2.58361 0.07299 0.00000 0.08242 0.08236 2.66597 R3 1.88034 0.08105 0.00000 0.09520 0.09520 1.97554 R4 2.53667 0.02778 0.00000 0.02847 0.02841 2.56508 R5 1.88139 0.07973 0.00000 0.09376 0.09376 1.97516 R6 2.92043 -0.01758 0.00000 -0.02722 -0.02722 2.89321 R7 2.68955 0.00283 0.00000 0.00360 0.00360 2.69315 R8 2.06288 0.00750 0.00000 0.01053 0.01053 2.07341 R9 2.06404 0.00608 0.00000 0.00854 0.00854 2.07258 R10 2.42182 0.09754 0.00000 0.08937 0.08937 2.51118 R11 2.44373 0.04444 0.00000 0.04324 0.04330 2.48703 R12 2.48179 0.06752 0.00000 0.06905 0.06918 2.55097 R13 2.53769 0.06617 0.00000 0.07157 0.07164 2.60933 R14 2.31193 0.03224 0.00000 0.02471 0.02471 2.33665 R15 2.92462 0.00211 0.00000 0.00381 0.00381 2.92843 R16 2.69980 0.00348 0.00000 0.00397 0.00394 2.70374 R17 2.07085 0.00267 0.00000 0.00377 0.00377 2.07462 R18 2.91960 -0.00613 0.00000 -0.00859 -0.00858 2.91102 R19 2.69725 -0.00116 0.00000 -0.00148 -0.00148 2.69577 R20 2.06796 0.00394 0.00000 0.00556 0.00556 2.07352 R21 2.92060 -0.00139 0.00000 -0.00225 -0.00225 2.91834 R22 2.69719 -0.00871 0.00000 -0.01117 -0.01117 2.68602 R23 2.06869 0.00407 0.00000 0.00575 0.00575 2.07444 R24 2.68939 0.01656 0.00000 0.02108 0.02108 2.71047 R25 2.71393 -0.00610 0.00000 -0.00866 -0.00862 2.70530 R26 2.07645 -0.00233 0.00000 -0.00331 -0.00331 2.07314 R27 1.76719 0.08545 0.00000 0.08742 0.08742 1.85461 R28 1.76809 0.08313 0.00000 0.08516 0.08516 1.85325 R29 1.85320 -0.01069 0.00000 -0.01217 -0.01217 1.84103 R30 1.85286 -0.00973 0.00000 -0.01107 -0.01107 1.84179 R31 1.85141 -0.00640 0.00000 -0.00727 -0.00727 1.84414 A1 2.04476 0.00192 0.00000 -0.00056 -0.00076 2.04400 A2 2.11128 -0.00473 0.00000 -0.00690 -0.00680 2.10449 A3 2.12705 0.00282 0.00000 0.00748 0.00758 2.13463 A4 2.13134 -0.00013 0.00000 -0.00525 -0.00545 2.12589 A5 2.03131 0.01422 0.00000 0.02955 0.02965 2.06096 A6 2.12054 -0.01409 0.00000 -0.02430 -0.02420 2.09634 A7 1.94311 -0.01242 0.00000 -0.02106 -0.02106 1.92204 A8 1.92147 -0.00377 0.00000 -0.00922 -0.00919 1.91227 A9 1.92563 -0.00232 0.00000 -0.00600 -0.00595 1.91968 A10 1.89028 0.00912 0.00000 0.01742 0.01725 1.90753 A11 1.88758 0.00986 0.00000 0.01937 0.01926 1.90684 A12 1.89456 0.00022 0.00000 0.00085 0.00064 1.89520 A13 2.12184 -0.00441 0.00000 -0.00768 -0.00767 2.11417 A14 2.09369 0.00526 0.00000 0.00956 0.00955 2.10323 A15 2.06765 -0.00085 0.00000 -0.00188 -0.00187 2.06578 A16 2.09903 -0.01821 0.00000 -0.02658 -0.02641 2.07261 A17 1.99999 0.05741 0.00000 0.09178 0.09168 2.09167 A18 2.18413 -0.03917 0.00000 -0.06513 -0.06522 2.11891 A19 2.00928 -0.00428 0.00000 -0.00779 -0.00778 2.00149 A20 1.91467 -0.00422 0.00000 -0.00761 -0.00755 1.90712 A21 1.89163 0.00396 0.00000 0.00680 0.00676 1.89839 A22 1.84057 0.00816 0.00000 0.01475 0.01471 1.85528 A23 1.92622 -0.00352 0.00000 -0.00724 -0.00723 1.91898 A24 1.87710 0.00007 0.00000 0.00153 0.00155 1.87866 A25 1.82709 -0.00511 0.00000 -0.00904 -0.00905 1.81804 A26 1.93366 0.00790 0.00000 0.01498 0.01489 1.94855 A27 1.95047 -0.00217 0.00000 -0.00500 -0.00501 1.94546 A28 1.98312 -0.00533 0.00000 -0.01133 -0.01125 1.97188 A29 1.90709 0.00198 0.00000 0.00272 0.00269 1.90979 A30 1.86416 0.00248 0.00000 0.00706 0.00705 1.87121 A31 1.82535 -0.00110 0.00000 -0.00288 -0.00293 1.82243 A32 1.98094 -0.00352 0.00000 -0.00707 -0.00710 1.97384 A33 1.90568 -0.00044 0.00000 -0.00147 -0.00142 1.90426 A34 1.96091 0.00278 0.00000 0.00492 0.00496 1.96587 A35 1.91950 -0.00322 0.00000 -0.00657 -0.00663 1.91288 A36 1.87121 0.00513 0.00000 0.01221 0.01221 1.88343 A37 1.99103 0.00527 0.00000 0.00940 0.00953 2.00056 A38 1.81185 0.00850 0.00000 0.01470 0.01472 1.82656 A39 1.90799 -0.00462 0.00000 -0.00821 -0.00834 1.89964 A40 1.98842 -0.01668 0.00000 -0.03183 -0.03188 1.95655 A41 1.93156 -0.00160 0.00000 -0.00470 -0.00463 1.92693 A42 1.82196 0.01003 0.00000 0.02277 0.02276 1.84473 A43 2.10007 -0.00381 0.00000 -0.00725 -0.00726 2.09281 A44 2.09641 0.00600 0.00000 0.01142 0.01142 2.10783 A45 2.08667 -0.00220 0.00000 -0.00419 -0.00420 2.08247 A46 2.14009 -0.00852 0.00000 -0.00764 -0.00739 2.13269 A47 2.05311 0.01976 0.00000 0.03061 0.03061 2.08372 A48 2.10451 -0.00354 0.00000 -0.00501 -0.00501 2.09949 A49 2.12555 -0.01621 0.00000 -0.02559 -0.02559 2.09996 A50 1.83080 0.00738 0.00000 0.01404 0.01404 1.84483 A51 1.83555 0.00485 0.00000 0.00923 0.00923 1.84478 A52 1.84501 0.00423 0.00000 0.00806 0.00806 1.85306 A53 1.90539 -0.01341 0.00000 -0.02374 -0.02371 1.88169 D1 -0.02610 0.00164 0.00000 0.00384 0.00379 -0.02231 D2 3.11731 0.00170 0.00000 0.00387 0.00386 3.12117 D3 3.12941 0.00088 0.00000 0.00226 0.00223 3.13164 D4 -0.01036 0.00094 0.00000 0.00229 0.00230 -0.00806 D5 3.10444 0.00015 0.00000 0.00077 0.00078 3.10522 D6 -0.03379 -0.00083 0.00000 -0.00195 -0.00198 -0.03577 D7 -0.05121 0.00086 0.00000 0.00224 0.00225 -0.04896 D8 3.09375 -0.00013 0.00000 -0.00048 -0.00052 3.09323 D9 0.09052 -0.00065 0.00000 -0.00210 -0.00206 0.08846 D10 -3.04556 -0.00149 0.00000 -0.00415 -0.00411 -3.04968 D11 -3.05299 -0.00069 0.00000 -0.00208 -0.00207 -3.05506 D12 0.09412 -0.00152 0.00000 -0.00413 -0.00413 0.08999 D13 -3.12294 0.00409 0.00000 0.00866 0.00865 -3.11429 D14 1.08813 -0.00049 0.00000 0.00038 0.00037 1.08850 D15 -0.95674 -0.00049 0.00000 -0.00110 -0.00113 -0.95787 D16 -1.02638 0.00497 0.00000 0.01071 0.01075 -1.01563 D17 -3.09849 0.00038 0.00000 0.00244 0.00247 -3.09603 D18 1.13982 0.00038 0.00000 0.00095 0.00097 1.14079 D19 1.06431 0.00137 0.00000 0.00209 0.00208 1.06639 D20 -1.00781 -0.00321 0.00000 -0.00618 -0.00620 -1.01401 D21 -3.05268 -0.00321 0.00000 -0.00767 -0.00769 -3.06037 D22 -3.13578 -0.00075 0.00000 -0.00172 -0.00172 -3.13750 D23 1.03252 0.00568 0.00000 0.01141 0.01165 1.04416 D24 -1.01750 -0.00488 0.00000 -0.00955 -0.00978 -1.02728 D25 2.93501 0.00373 0.00000 0.00926 0.00924 2.94425 D26 -0.21654 0.00243 0.00000 0.00599 0.00598 -0.21056 D27 -0.20990 0.00471 0.00000 0.01196 0.01197 -0.19793 D28 2.92174 0.00342 0.00000 0.00869 0.00871 2.93045 D29 0.02678 -0.00065 0.00000 -0.00073 -0.00062 0.02616 D30 -3.11155 -0.00159 0.00000 -0.00335 -0.00330 -3.11485 D31 0.04106 -0.00047 0.00000 -0.00044 -0.00050 0.04055 D32 -3.11018 0.00228 0.00000 0.00653 0.00691 -3.10327 D33 -0.09749 0.00035 0.00000 0.00068 0.00064 -0.09685 D34 3.03852 0.00124 0.00000 0.00282 0.00277 3.04129 D35 3.05483 -0.00328 0.00000 -0.00801 -0.00782 3.04701 D36 -0.09235 -0.00239 0.00000 -0.00587 -0.00569 -0.09804 D37 -2.34936 -0.00002 0.00000 -0.00018 -0.00019 -2.34955 D38 1.78947 0.00517 0.00000 0.01075 0.01080 1.80028 D39 -0.28716 -0.00180 0.00000 -0.00486 -0.00481 -0.29197 D40 -0.23639 -0.00211 0.00000 -0.00395 -0.00398 -0.24037 D41 -2.38074 0.00309 0.00000 0.00698 0.00701 -2.37373 D42 1.82581 -0.00388 0.00000 -0.00863 -0.00860 1.81721 D43 1.78594 0.00072 0.00000 0.00238 0.00232 1.78826 D44 -0.35841 0.00591 0.00000 0.01331 0.01331 -0.34511 D45 -2.43505 -0.00106 0.00000 -0.00230 -0.00230 -2.43735 D46 2.73026 -0.00099 0.00000 -0.00089 -0.00089 2.72937 D47 0.55672 0.00155 0.00000 0.00375 0.00380 0.56053 D48 -1.49897 0.00147 0.00000 0.00394 0.00394 -1.49503 D49 -0.13143 -0.00094 0.00000 -0.00250 -0.00245 -0.13388 D50 -2.27460 -0.00155 0.00000 -0.00246 -0.00244 -2.27704 D51 1.92229 -0.00547 0.00000 -0.01235 -0.01233 1.90996 D52 1.98051 0.00234 0.00000 0.00346 0.00352 1.98404 D53 -0.16265 0.00173 0.00000 0.00350 0.00353 -0.15913 D54 -2.24895 -0.00219 0.00000 -0.00639 -0.00636 -2.25531 D55 -2.22292 0.00344 0.00000 0.00700 0.00705 -2.21587 D56 1.91710 0.00282 0.00000 0.00704 0.00706 1.92415 D57 -0.16920 -0.00110 0.00000 -0.00285 -0.00283 -0.17203 D58 -1.01006 -0.00331 0.00000 -0.00684 -0.00695 -1.01701 D59 -3.06113 0.00124 0.00000 0.00175 0.00178 -3.05936 D60 1.11794 0.00030 0.00000 0.00040 0.00048 1.11842 D61 2.62567 -0.00513 0.00000 -0.01117 -0.01110 2.61458 D62 0.45163 0.00650 0.00000 0.01251 0.01258 0.46421 D63 -1.48464 -0.00700 0.00000 -0.01690 -0.01680 -1.50144 D64 -1.50138 -0.00857 0.00000 -0.01890 -0.01888 -1.52026 D65 2.60776 0.00306 0.00000 0.00478 0.00480 2.61256 D66 0.67150 -0.01044 0.00000 -0.02462 -0.02458 0.64691 D67 0.58144 -0.00248 0.00000 -0.00475 -0.00474 0.57669 D68 -1.59261 0.00916 0.00000 0.01893 0.01894 -1.57367 D69 2.75431 -0.00435 0.00000 -0.01048 -0.01045 2.74386 D70 3.12026 -0.00429 0.00000 -0.01138 -0.01140 3.10886 D71 1.05373 -0.00237 0.00000 -0.00621 -0.00616 1.04757 D72 -1.05708 -0.00348 0.00000 -0.00917 -0.00920 -1.06627 D73 -1.55224 -0.00390 0.00000 -0.00844 -0.00846 -1.56069 D74 1.59510 -0.00489 0.00000 -0.01075 -0.01071 1.58439 D75 0.52417 -0.00123 0.00000 -0.00587 -0.00599 0.51818 D76 -2.61168 -0.00222 0.00000 -0.00819 -0.00825 -2.61993 D77 2.57073 -0.00047 0.00000 -0.00090 -0.00085 2.56988 D78 -0.56512 -0.00146 0.00000 -0.00321 -0.00310 -0.56822 D79 -0.63903 -0.00249 0.00000 -0.00601 -0.00610 -0.64513 D80 -2.81476 -0.00501 0.00000 -0.00892 -0.00891 -2.82367 D81 1.35949 -0.00035 0.00000 -0.00045 -0.00013 1.35935 Item Value Threshold Converged? Maximum Force 0.097539 0.002500 NO RMS Force 0.019832 0.001667 NO Maximum Displacement 0.168562 0.010000 NO RMS Displacement 0.041930 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357063 0.000000 3 C 6.014366 4.743054 0.000000 4 C 1.410769 2.361551 7.052976 0.000000 5 C 2.752601 2.364020 5.971514 2.333974 0.000000 6 C 5.376002 4.030505 1.531022 6.189633 4.743476 7 C 5.620867 4.288455 2.593564 6.327228 4.706912 8 C 4.543317 3.307941 3.697151 5.046583 3.337175 9 C 3.677850 2.421538 3.632029 4.149436 2.442019 10 N 2.386357 3.588503 8.297434 1.328860 3.528953 11 N 2.367987 2.698665 7.008375 1.316077 1.349914 12 N 2.371856 1.357380 4.684417 2.717430 1.380796 13 O 6.276800 5.121691 1.425153 7.319347 6.414814 14 O 6.879755 5.561933 3.450244 7.435227 5.549220 15 O 5.365484 4.292062 4.922036 5.540975 3.529225 16 O 3.988158 3.498630 6.375665 3.447870 1.236500 17 O 4.048134 2.737705 2.415970 4.852365 3.612529 18 H 1.045409 2.092345 6.350842 2.158597 3.797658 19 H 2.066294 1.045208 4.027774 3.309540 3.314006 20 H 7.035157 5.741481 1.097203 8.050843 6.836333 21 H 5.607001 4.410994 1.096763 6.771207 5.975715 22 H 6.063627 4.748356 2.151965 6.733246 5.083018 23 H 5.889968 4.606232 2.639597 6.736053 5.373539 24 H 4.164408 3.042553 4.050833 4.779132 3.484320 25 H 4.400116 3.273429 4.111326 4.619135 2.594507 26 H 3.269110 4.364697 9.054998 2.007398 3.817642 27 H 2.594536 3.925889 8.557095 2.015204 4.332877 28 H 6.875015 5.780598 1.931749 8.007480 7.262658 29 H 7.507211 6.161571 3.183142 8.165691 6.360219 30 H 4.924609 4.032444 5.594171 4.899851 2.903993 6 7 8 9 10 6 C 0.000000 7 C 1.549659 0.000000 8 C 2.437794 1.540444 0.000000 9 C 2.312929 2.437731 1.544320 0.000000 10 N 7.494326 7.645261 6.351694 5.475524 0.000000 11 N 5.910930 5.930557 4.546408 3.665400 2.271436 12 N 3.586571 3.696863 2.507597 1.434321 4.045076 13 O 2.424163 3.828940 4.744970 4.254608 8.492801 14 O 2.463165 1.426539 2.474641 3.420435 8.756570 15 O 3.557178 2.472017 1.421378 2.468784 6.784941 16 O 4.978718 4.787026 3.432265 2.757519 4.509738 17 O 1.430756 2.386011 2.356476 1.431586 6.137127 18 H 5.940833 6.248948 5.302503 4.511680 2.669082 19 H 3.610104 3.978484 3.327544 2.628315 4.441997 20 H 2.161704 2.827772 4.210337 4.425038 9.314314 21 H 2.166785 2.856539 3.756528 3.802716 7.966901 22 H 1.097842 2.183492 3.042458 2.753605 8.033820 23 H 2.202265 1.097259 2.168200 3.226833 8.016878 24 H 3.092646 2.164487 1.097744 2.174238 6.025539 25 H 2.656841 2.880530 2.163968 1.097058 5.903432 26 H 8.146984 8.215914 6.842661 6.011657 0.981418 27 H 7.907059 8.148604 6.943999 6.047793 0.980698 28 H 3.248289 4.514555 5.513132 5.125910 9.138450 29 H 2.578637 1.933207 3.285674 4.093206 9.492359 30 H 4.218675 3.289248 1.935293 2.609211 6.079185 11 12 13 14 15 11 N 0.000000 12 N 2.349905 0.000000 13 O 7.353115 5.162574 0.000000 14 O 6.854408 4.764165 4.601136 0.000000 15 O 4.759871 3.237137 5.962406 2.663044 0.000000 16 O 2.238855 2.283605 6.878094 5.327160 3.156103 17 O 4.662141 2.377370 2.855873 3.521537 3.577206 18 H 3.320333 3.316515 6.541000 7.580789 6.231066 19 H 3.743419 2.087692 4.424339 5.355278 4.545251 20 H 7.939759 5.593617 2.065967 3.299100 5.279673 21 H 6.892283 4.619201 2.065135 3.960679 5.095862 22 H 6.309393 4.105139 2.628614 2.500444 3.850884 23 H 6.495076 4.281163 4.035412 2.040924 3.127657 24 H 4.482363 2.609580 5.160864 3.249437 2.045762 25 H 3.893475 2.087592 4.581017 3.458924 2.570331 26 H 2.470443 4.601607 9.281658 9.237587 7.093767 27 H 3.160747 4.635150 8.671890 9.339600 7.511751 28 H 8.145586 5.969439 0.974229 5.273748 6.767893 29 H 7.656697 5.474066 4.299073 0.974635 3.631256 30 H 4.033785 2.937564 6.552074 3.629094 0.975877 16 17 18 19 20 16 O 0.000000 17 O 4.086524 0.000000 18 H 5.032764 4.652633 0.000000 19 H 4.358101 2.450121 2.381041 0.000000 20 H 7.122021 3.361929 7.381049 5.035208 0.000000 21 H 6.539750 2.659062 5.809014 3.545271 1.781540 22 H 5.116240 2.050427 6.702385 4.467127 2.514657 23 H 5.585702 3.024597 6.381392 4.120417 2.716838 24 H 3.824336 2.858380 4.810313 2.981727 4.598069 25 H 2.481623 2.025508 5.305743 3.609158 4.807642 26 H 4.596142 6.814927 3.633795 5.283842 10.049895 27 H 5.389546 6.531372 2.483511 4.623060 9.599835 28 H 7.785180 3.719282 7.016706 4.978368 2.276758 29 H 6.195556 3.880658 8.140357 5.826789 2.747005 30 H 2.474150 3.929140 5.839106 4.484636 6.069741 21 22 23 24 25 21 H 0.000000 22 H 3.063074 0.000000 23 H 2.561133 3.020459 0.000000 24 H 3.802900 3.909424 2.271618 0.000000 25 H 4.523298 2.646030 3.865630 3.043991 0.000000 26 H 8.774701 8.625231 8.638869 6.558462 6.325528 27 H 8.148095 8.499224 8.443885 6.552041 6.555356 28 H 2.269732 3.516683 4.526030 5.818537 5.524218 29 H 3.802796 2.508250 2.275780 3.985817 4.139603 30 H 5.684703 4.543900 3.895206 2.268756 2.718320 26 27 28 29 30 26 H 0.000000 27 H 1.693363 0.000000 28 H 9.969867 9.239111 0.000000 29 H 10.023871 10.022859 4.862539 0.000000 30 H 6.302943 6.861480 7.376738 4.593088 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638214 1.469312 -0.741227 2 6 0 -1.347137 1.088138 -0.569628 3 6 0 3.348757 1.639275 -0.193608 4 6 0 -3.633131 0.640498 -0.181338 5 6 0 -2.019082 -0.854421 0.598081 6 6 0 2.534327 0.441694 0.302909 7 6 0 2.515763 -0.772141 -0.660265 8 6 0 1.036848 -1.201587 -0.697105 9 6 0 0.358630 -0.338405 0.389109 10 7 0 -4.920440 0.959162 -0.265945 11 7 0 -3.303984 -0.471695 0.440551 12 7 0 -1.017444 -0.026347 0.131590 13 8 0 3.330055 2.681707 0.778012 14 8 0 3.386350 -1.810700 -0.214744 15 8 0 0.855306 -2.594689 -0.481174 16 8 0 -1.760632 -1.928254 1.153976 17 8 0 1.170409 0.837534 0.476407 18 1 0 -2.869977 2.336272 -1.277462 19 1 0 -0.598432 1.681148 -0.994175 20 1 0 4.385900 1.329357 -0.372884 21 1 0 2.928351 2.014361 -1.134596 22 1 0 2.919204 0.135251 1.284347 23 1 0 2.838636 -0.488601 -1.669885 24 1 0 0.615343 -0.954550 -1.680135 25 1 0 0.461640 -0.842726 1.357916 26 1 0 -5.604929 0.299468 -0.022099 27 1 0 -5.197835 1.852751 -0.559749 28 1 0 3.859300 3.405949 0.397886 29 1 0 4.271678 -1.406940 -0.159184 30 1 0 -0.108269 -2.748554 -0.494728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8375905 0.2811537 0.2268324 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1293.7703812643 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.094569936 A.U. after 13 cycles Convg = 0.7266D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.031605220 RMS 0.007462463 Step number 2 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.38D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00284 0.00922 0.01330 0.01331 Eigenvalues --- 0.01384 0.01385 0.02034 0.02488 0.02565 Eigenvalues --- 0.02598 0.02632 0.02649 0.02899 0.02914 Eigenvalues --- 0.03000 0.03259 0.03259 0.03589 0.04117 Eigenvalues --- 0.04789 0.04954 0.05033 0.05215 0.05281 Eigenvalues --- 0.05766 0.05767 0.06096 0.06316 0.07936 Eigenvalues --- 0.08632 0.10677 0.11397 0.13653 0.13781 Eigenvalues --- 0.15656 0.15936 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.17025 0.19259 Eigenvalues --- 0.20224 0.22049 0.22461 0.24318 0.24890 Eigenvalues --- 0.24995 0.25000 0.25917 0.26409 0.27173 Eigenvalues --- 0.27940 0.28077 0.33814 0.34145 0.34269 Eigenvalues --- 0.34317 0.34553 0.34620 0.37946 0.38946 Eigenvalues --- 0.41206 0.41380 0.41819 0.41984 0.48162 Eigenvalues --- 0.48521 0.49981 0.51215 0.51278 0.51426 Eigenvalues --- 0.52084 0.53493 0.55886 0.61099 0.61188 Eigenvalues --- 0.64360 0.68199 0.72507 0.958001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.60507 -0.60507 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.07122415 RMS(Int)= 0.00205766 Iteration 2 RMS(Cart)= 0.00300457 RMS(Int)= 0.00012663 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00012658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012658 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56448 0.00289 0.00323 -0.00253 0.00065 2.56513 R2 2.66597 0.02505 0.01861 -0.00249 0.01610 2.68206 R3 1.97554 0.03025 0.02151 0.00045 0.02196 1.99749 R4 2.56508 0.00693 0.00642 -0.00294 0.00345 2.56853 R5 1.97516 0.02948 0.02119 0.00009 0.02128 1.99643 R6 2.89321 -0.00956 -0.00615 -0.00650 -0.01265 2.88056 R7 2.69315 -0.00040 0.00081 -0.00206 -0.00125 2.69190 R8 2.07341 0.00398 0.00238 0.00209 0.00447 2.07788 R9 2.07258 0.00310 0.00193 0.00148 0.00341 2.07599 R10 2.51118 0.03029 0.02019 -0.00458 0.01561 2.52679 R11 2.48703 0.00909 0.00978 -0.00674 0.00306 2.49009 R12 2.55097 0.01810 0.01563 -0.00661 0.00907 2.56004 R13 2.60933 0.03161 0.01619 0.00796 0.02417 2.63350 R14 2.33665 -0.00279 0.00558 -0.00933 -0.00375 2.33290 R15 2.92843 0.00130 0.00086 0.00049 0.00128 2.92972 R16 2.70374 0.00267 0.00089 -0.00099 -0.00014 2.70359 R17 2.07462 0.00145 0.00085 0.00081 0.00166 2.07628 R18 2.91102 -0.00142 -0.00194 0.00547 0.00353 2.91455 R19 2.69577 -0.00264 -0.00034 -0.00320 -0.00354 2.69223 R20 2.07352 0.00212 0.00126 0.00116 0.00242 2.07594 R21 2.91834 -0.00099 -0.00051 0.00110 0.00065 2.91900 R22 2.68602 -0.00682 -0.00252 -0.00522 -0.00775 2.67827 R23 2.07444 0.00249 0.00130 0.00172 0.00301 2.07745 R24 2.71047 0.01096 0.00476 0.00692 0.01168 2.72216 R25 2.70530 -0.00352 -0.00195 -0.00270 -0.00459 2.70071 R26 2.07314 -0.00125 -0.00075 -0.00068 -0.00143 2.07171 R27 1.85461 0.02734 0.01975 -0.00402 0.01573 1.87035 R28 1.85325 0.02643 0.01924 -0.00409 0.01515 1.86840 R29 1.84103 -0.00476 -0.00275 -0.00096 -0.00371 1.83732 R30 1.84179 -0.00439 -0.00250 -0.00094 -0.00344 1.83835 R31 1.84414 -0.00313 -0.00164 -0.00089 -0.00254 1.84160 A1 2.04400 -0.00093 -0.00017 -0.00413 -0.00438 2.03962 A2 2.10449 -0.00082 -0.00154 0.00253 0.00103 2.10551 A3 2.13463 0.00176 0.00171 0.00168 0.00342 2.13805 A4 2.12589 -0.00275 -0.00123 -0.00490 -0.00621 2.11968 A5 2.06096 0.01208 0.00670 0.02281 0.02955 2.09050 A6 2.09634 -0.00934 -0.00547 -0.01792 -0.02335 2.07299 A7 1.92204 -0.00684 -0.00476 -0.00451 -0.00924 1.91280 A8 1.91227 -0.00265 -0.00208 -0.00979 -0.01188 1.90039 A9 1.91968 -0.00180 -0.00134 -0.00618 -0.00752 1.91216 A10 1.90753 0.00542 0.00390 0.00977 0.01355 1.92108 A11 1.90684 0.00620 0.00435 0.01532 0.01960 1.92644 A12 1.89520 -0.00016 0.00015 -0.00444 -0.00456 1.89064 A13 2.11417 -0.00467 -0.00173 -0.00646 -0.00822 2.10596 A14 2.10323 0.00880 0.00216 0.01477 0.01690 2.12014 A15 2.06578 -0.00412 -0.00042 -0.00830 -0.00875 2.05703 A16 2.07261 -0.00609 -0.00597 0.00191 -0.00410 2.06851 A17 2.09167 0.02276 0.02072 0.00334 0.02388 2.11555 A18 2.11891 -0.01666 -0.01474 -0.00520 -0.02010 2.09881 A19 2.00149 -0.00239 -0.00176 -0.00387 -0.00566 1.99583 A20 1.90712 -0.00163 -0.00171 0.00072 -0.00093 1.90619 A21 1.89839 0.00226 0.00153 0.00141 0.00278 1.90118 A22 1.85528 0.00390 0.00332 0.00167 0.00486 1.86013 A23 1.91898 -0.00256 -0.00163 -0.01229 -0.01386 1.90513 A24 1.87866 0.00057 0.00035 0.01371 0.01416 1.89281 A25 1.81804 -0.00268 -0.00204 -0.00110 -0.00333 1.81471 A26 1.94855 0.00488 0.00337 0.00128 0.00465 1.95320 A27 1.94546 -0.00211 -0.00113 -0.00470 -0.00592 1.93954 A28 1.97188 -0.00402 -0.00254 -0.01544 -0.01793 1.95394 A29 1.90979 0.00103 0.00061 -0.00022 0.00049 1.91028 A30 1.87121 0.00264 0.00159 0.01899 0.02057 1.89178 A31 1.82243 -0.00111 -0.00066 -0.00091 -0.00170 1.82073 A32 1.97384 -0.00246 -0.00160 -0.01504 -0.01665 1.95719 A33 1.90426 -0.00041 -0.00032 0.00203 0.00175 1.90601 A34 1.96587 0.00174 0.00112 -0.00194 -0.00096 1.96491 A35 1.91288 -0.00250 -0.00150 -0.01218 -0.01362 1.89925 A36 1.88343 0.00441 0.00276 0.02662 0.02943 1.91286 A37 2.00056 0.00358 0.00215 -0.00427 -0.00210 1.99847 A38 1.82656 0.00477 0.00333 0.00840 0.01152 1.83808 A39 1.89964 -0.00290 -0.00188 -0.00454 -0.00707 1.89257 A40 1.95655 -0.01072 -0.00720 -0.02710 -0.03427 1.92228 A41 1.92693 -0.00205 -0.00105 -0.01611 -0.01695 1.90997 A42 1.84473 0.00808 0.00514 0.04959 0.05463 1.89936 A43 2.09281 -0.00303 -0.00164 -0.00608 -0.00776 2.08506 A44 2.10783 0.00337 0.00258 0.00422 0.00677 2.11459 A45 2.08247 -0.00036 -0.00095 0.00171 0.00072 2.08320 A46 2.13269 -0.00696 -0.00167 -0.01150 -0.01306 2.11964 A47 2.08372 0.00796 0.00692 0.00370 0.01062 2.09434 A48 2.09949 0.00055 -0.00113 0.00339 0.00223 2.10172 A49 2.09996 -0.00851 -0.00578 -0.00706 -0.01287 2.08709 A50 1.84483 0.00551 0.00317 0.01036 0.01353 1.85836 A51 1.84478 0.00359 0.00208 0.00669 0.00878 1.85355 A52 1.85306 0.00283 0.00182 0.00469 0.00651 1.85957 A53 1.88169 -0.00698 -0.00536 -0.00274 -0.00809 1.87359 D1 -0.02231 0.00119 0.00086 0.01457 0.01532 -0.00699 D2 3.12117 0.00135 0.00087 0.01853 0.01941 3.14058 D3 3.13164 0.00064 0.00050 0.00735 0.00775 3.13939 D4 -0.00806 0.00081 0.00052 0.01130 0.01185 0.00379 D5 3.10522 0.00019 0.00018 0.00200 0.00220 3.10742 D6 -0.03577 -0.00083 -0.00045 -0.01077 -0.01132 -0.04709 D7 -0.04896 0.00072 0.00051 0.00936 0.00990 -0.03906 D8 3.09323 -0.00030 -0.00012 -0.00340 -0.00362 3.08961 D9 0.08846 -0.00075 -0.00046 -0.00769 -0.00810 0.08036 D10 -3.04968 -0.00143 -0.00093 -0.01933 -0.02027 -3.06995 D11 -3.05506 -0.00089 -0.00047 -0.01168 -0.01210 -3.06716 D12 0.08999 -0.00158 -0.00093 -0.02332 -0.02427 0.06572 D13 -3.11429 0.00274 0.00195 0.07484 0.07671 -3.03758 D14 1.08850 0.00049 0.00008 0.07472 0.07487 1.16337 D15 -0.95787 -0.00056 -0.00025 0.05707 0.05678 -0.90109 D16 -1.01563 0.00348 0.00243 0.07791 0.08026 -0.93537 D17 -3.09603 0.00123 0.00056 0.07779 0.07843 -3.01760 D18 1.14079 0.00019 0.00022 0.06014 0.06033 1.20113 D19 1.06639 0.00056 0.00047 0.06265 0.06307 1.12947 D20 -1.01401 -0.00169 -0.00140 0.06253 0.06124 -0.95277 D21 -3.06037 -0.00274 -0.00174 0.04488 0.04315 -3.01723 D22 -3.13750 -0.00047 -0.00039 -0.00143 -0.00183 -3.13933 D23 1.04416 0.00362 0.00263 0.00728 0.01011 1.05427 D24 -1.02728 -0.00304 -0.00221 -0.00214 -0.00454 -1.03183 D25 2.94425 0.00322 0.00209 0.03300 0.03512 2.97937 D26 -0.21056 0.00196 0.00135 0.01883 0.02021 -0.19034 D27 -0.19793 0.00422 0.00271 0.04550 0.04817 -0.14976 D28 2.93045 0.00296 0.00197 0.03133 0.03327 2.96371 D29 0.02616 -0.00028 -0.00014 -0.00063 -0.00064 0.02551 D30 -3.11485 -0.00127 -0.00075 -0.01304 -0.01380 -3.12865 D31 0.04055 0.00017 -0.00011 0.00814 0.00792 0.04847 D32 -3.10327 0.00247 0.00156 0.03506 0.03711 -3.06617 D33 -0.09685 -0.00011 0.00015 -0.00437 -0.00427 -0.10112 D34 3.04129 0.00059 0.00063 0.00729 0.00783 3.04911 D35 3.04701 -0.00250 -0.00177 -0.03174 -0.03323 3.01378 D36 -0.09804 -0.00180 -0.00129 -0.02007 -0.02113 -0.11917 D37 -2.34955 -0.00027 -0.00004 -0.02515 -0.02519 -2.37474 D38 1.80028 0.00359 0.00244 -0.00652 -0.00403 1.79625 D39 -0.29197 -0.00165 -0.00109 -0.02837 -0.02941 -0.32138 D40 -0.24037 -0.00103 -0.00090 -0.02544 -0.02642 -0.26679 D41 -2.37373 0.00283 0.00158 -0.00681 -0.00525 -2.37898 D42 1.81721 -0.00241 -0.00194 -0.02866 -0.03064 1.78657 D43 1.78826 0.00048 0.00052 -0.01458 -0.01415 1.77410 D44 -0.34511 0.00435 0.00301 0.00405 0.00701 -0.33809 D45 -2.43735 -0.00089 -0.00052 -0.01780 -0.01837 -2.45572 D46 2.72937 -0.00016 -0.00020 0.00576 0.00564 2.73501 D47 0.56053 0.00129 0.00086 0.00899 0.01004 0.57057 D48 -1.49503 0.00197 0.00089 0.01558 0.01654 -1.47849 D49 -0.13388 -0.00084 -0.00055 0.03072 0.03001 -0.10387 D50 -2.27704 -0.00080 -0.00055 0.04246 0.04177 -2.23527 D51 1.90996 -0.00449 -0.00279 0.01711 0.01420 1.92416 D52 1.98404 0.00114 0.00080 0.02302 0.02379 2.00783 D53 -0.15913 0.00118 0.00080 0.03476 0.03555 -0.12358 D54 -2.25531 -0.00252 -0.00144 0.00941 0.00798 -2.24732 D55 -2.21587 0.00259 0.00159 0.03692 0.03848 -2.17739 D56 1.92415 0.00263 0.00159 0.04865 0.05024 1.97440 D57 -0.17203 -0.00107 -0.00064 0.02331 0.02268 -0.14935 D58 -1.01701 -0.00221 -0.00157 -0.02162 -0.02332 -1.04033 D59 -3.05936 0.00056 0.00040 -0.01088 -0.01046 -3.06982 D60 1.11842 -0.00006 0.00011 -0.01401 -0.01378 1.10464 D61 2.61458 -0.00365 -0.00251 -0.05573 -0.05821 2.55637 D62 0.46421 0.00422 0.00284 -0.02503 -0.02211 0.44210 D63 -1.50144 -0.00604 -0.00380 -0.08360 -0.08726 -1.58870 D64 -1.52026 -0.00641 -0.00427 -0.07593 -0.08024 -1.60050 D65 2.61256 0.00146 0.00109 -0.04523 -0.04415 2.56841 D66 0.64691 -0.00880 -0.00556 -0.10381 -0.10929 0.53762 D67 0.57669 -0.00142 -0.00107 -0.05190 -0.05306 0.52363 D68 -1.57367 0.00645 0.00428 -0.02120 -0.01697 -1.59064 D69 2.74386 -0.00380 -0.00236 -0.07978 -0.08212 2.66174 D70 3.10886 -0.00432 -0.00258 -0.10181 -0.10436 3.00450 D71 1.04757 -0.00238 -0.00139 -0.08873 -0.09004 0.95752 D72 -1.06627 -0.00335 -0.00208 -0.09041 -0.09259 -1.15886 D73 -1.56069 -0.00325 -0.00191 -0.06310 -0.06521 -1.62590 D74 1.58439 -0.00397 -0.00242 -0.07487 -0.07738 1.50701 D75 0.51818 -0.00245 -0.00135 -0.07548 -0.07684 0.44134 D76 -2.61993 -0.00317 -0.00186 -0.08725 -0.08901 -2.70893 D77 2.56988 -0.00044 -0.00019 -0.04109 -0.04124 2.52864 D78 -0.56822 -0.00117 -0.00070 -0.05286 -0.05341 -0.62163 D79 -0.64513 -0.00231 -0.00138 0.00993 0.00842 -0.63671 D80 -2.82367 -0.00352 -0.00201 0.02581 0.02366 -2.80001 D81 1.35935 -0.00012 -0.00003 0.02921 0.03009 1.38944 Item Value Threshold Converged? Maximum Force 0.031605 0.002500 NO RMS Force 0.007462 0.001667 NO Maximum Displacement 0.389277 0.010000 NO RMS Displacement 0.071777 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357408 0.000000 3 C 5.946057 4.672182 0.000000 4 C 1.419287 2.365987 7.002578 0.000000 5 C 2.766202 2.384015 5.957152 2.331130 0.000000 6 C 5.333404 3.983117 1.524325 6.159320 4.742823 7 C 5.601930 4.278184 2.583811 6.298274 4.687668 8 C 4.565418 3.346674 3.697473 5.034881 3.300789 9 C 3.684518 2.430068 3.619727 4.148601 2.449320 10 N 2.395391 3.597477 8.253879 1.337121 3.533305 11 N 2.388232 2.722560 6.990190 1.317699 1.354716 12 N 2.369640 1.359208 4.647439 2.709943 1.393588 13 O 6.273948 5.101811 1.424490 7.342871 6.459897 14 O 6.871152 5.558949 3.441379 7.420671 5.545893 15 O 5.441660 4.373239 4.893894 5.584600 3.529647 16 O 3.998156 3.503785 6.351587 3.455167 1.234517 17 O 4.005533 2.683016 2.409565 4.825192 3.617858 18 H 1.057028 2.102908 6.277891 2.178043 3.822809 19 H 2.093576 1.056467 3.903825 3.336671 3.334628 20 H 6.945400 5.652563 1.099569 7.977269 6.799390 21 H 5.488184 4.299603 1.098567 6.665295 5.913746 22 H 6.038147 4.711972 2.148809 6.728831 5.111607 23 H 5.835287 4.568452 2.628329 6.665339 5.316078 24 H 4.174499 3.084082 4.067746 4.728757 3.389075 25 H 4.387044 3.262261 4.151520 4.599174 2.591649 26 H 3.286436 4.379714 9.016894 2.017284 3.815200 27 H 2.606798 3.939557 8.518718 2.033092 4.349717 28 H 6.854844 5.747912 1.939096 8.014222 7.295612 29 H 7.495442 6.154346 3.190258 8.154196 6.367540 30 H 5.040512 4.146534 5.563859 4.964537 2.868874 6 7 8 9 10 6 C 0.000000 7 C 1.550339 0.000000 8 C 2.436640 1.542313 0.000000 9 C 2.304069 2.437871 1.544666 0.000000 10 N 7.473016 7.620907 6.344347 5.483700 0.000000 11 N 5.909165 5.913403 4.523819 3.677855 2.273961 12 N 3.564394 3.685848 2.511328 1.440505 4.046263 13 O 2.410232 3.813517 4.757303 4.266819 8.531079 14 O 2.466089 1.424667 2.459934 3.420059 8.747744 15 O 3.525500 2.456608 1.417279 2.464942 6.834990 16 O 4.966537 4.727592 3.324427 2.736505 4.530119 17 O 1.430680 2.390833 2.365283 1.429155 6.120554 18 H 5.900190 6.242532 5.349214 4.531314 2.681946 19 H 3.514389 3.954333 3.379866 2.617233 4.476593 20 H 2.148856 2.771431 4.165704 4.393585 9.246561 21 H 2.156762 2.867982 3.768899 3.772431 7.861998 22 H 1.098721 2.174540 3.026243 2.746847 8.042077 23 H 2.199564 1.098538 2.171152 3.213329 7.945941 24 H 3.100500 2.168599 1.099339 2.165663 5.975833 25 H 2.704156 2.921704 2.158461 1.096301 5.893266 26 H 8.129359 8.190158 6.825946 6.017131 0.989744 27 H 7.892484 8.134698 6.954395 6.067601 0.988716 28 H 3.240345 4.508524 5.533143 5.135945 9.157521 29 H 2.599177 1.936338 3.278686 4.102331 9.486636 30 H 4.168928 3.276894 1.935218 2.570576 6.152515 11 12 13 14 15 11 N 0.000000 12 N 2.362204 0.000000 13 O 7.405558 5.173057 0.000000 14 O 6.853808 4.764771 4.559080 0.000000 15 O 4.783345 3.278548 5.927198 2.614097 0.000000 16 O 2.256680 2.280275 6.915799 5.287325 3.058212 17 O 4.665411 2.352687 2.881806 3.528317 3.567412 18 H 3.348983 3.326861 6.531517 7.582195 6.332876 19 H 3.778741 2.084697 4.337804 5.329705 4.629566 20 H 7.898367 5.537457 2.076833 3.254284 5.205718 21 H 6.818918 4.543811 2.079855 3.980292 5.097104 22 H 6.338871 4.100301 2.590757 2.490310 3.787313 23 H 6.434615 4.240581 4.025916 2.055238 3.135117 24 H 4.401957 2.583068 5.205531 3.237022 2.064576 25 H 3.890332 2.080333 4.628209 3.504468 2.527494 26 H 2.463064 4.603470 9.324622 9.228418 7.134373 27 H 3.175958 4.645371 8.718838 9.339281 7.577865 28 H 8.182936 5.969820 0.972266 5.243945 6.744546 29 H 7.664695 5.478787 4.261366 0.972814 3.582868 30 H 4.047079 2.974749 6.510616 3.572107 0.974535 16 17 18 19 20 16 O 0.000000 17 O 4.087549 0.000000 18 H 5.053848 4.613480 0.000000 19 H 4.354322 2.341564 2.420749 0.000000 20 H 7.072868 3.350320 7.286298 4.898447 0.000000 21 H 6.467082 2.619115 5.685825 3.395150 1.781995 22 H 5.145582 2.061310 6.674638 4.370750 2.526608 23 H 5.485000 3.012565 6.340752 4.084788 2.645767 24 H 3.646085 2.867632 4.859186 3.082266 4.559072 25 H 2.474483 2.062890 5.304477 3.577549 4.844790 26 H 4.612308 6.801808 3.658611 5.324110 9.986899 27 H 5.420726 6.522426 2.491429 4.664026 9.537684 28 H 7.811555 3.736461 6.986683 4.884240 2.302425 29 H 6.173413 3.901724 8.134201 5.789065 2.721479 30 H 2.270600 3.895881 5.992071 4.614570 5.997915 21 22 23 24 25 21 H 0.000000 22 H 3.056584 0.000000 23 H 2.578081 3.015744 0.000000 24 H 3.834350 3.903753 2.275040 0.000000 25 H 4.536711 2.702585 3.893046 3.021419 0.000000 26 H 8.675893 8.638824 8.566189 6.492714 6.310536 27 H 8.046648 8.512596 8.383280 6.528091 6.557021 28 H 2.298278 3.488037 4.528178 5.873273 5.568973 29 H 3.840780 2.519708 2.292703 3.982234 4.203548 30 H 5.694063 4.443635 3.924840 2.329982 2.576207 26 27 28 29 30 26 H 0.000000 27 H 1.707830 0.000000 28 H 9.994823 9.265142 0.000000 29 H 10.019300 10.024344 4.836784 0.000000 30 H 6.358821 6.957768 7.353034 4.537390 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.624099 -1.521224 0.672819 2 6 0 -1.333376 -1.145207 0.485195 3 6 0 3.304068 -1.654170 0.231513 4 6 0 -3.625485 -0.647066 0.175375 5 6 0 -2.027189 0.885292 -0.553661 6 6 0 2.513790 -0.456615 -0.283163 7 6 0 2.493317 0.757725 0.680429 8 6 0 1.023435 1.224387 0.660389 9 6 0 0.358206 0.345281 -0.421571 10 7 0 -4.920533 -0.961573 0.284130 11 7 0 -3.316238 0.500996 -0.392648 12 7 0 -1.017593 0.010542 -0.156653 13 8 0 3.373012 -2.652481 -0.782288 14 8 0 3.384424 1.786164 0.258626 15 8 0 0.906528 2.609492 0.383808 16 8 0 -1.743197 1.994988 -1.014047 17 8 0 1.150641 -0.842493 -0.482585 18 1 0 -2.855062 -2.423836 1.172075 19 1 0 -0.550883 -1.761160 0.837940 20 1 0 4.316386 -1.322177 0.503625 21 1 0 2.818695 -2.055814 1.131482 22 1 0 2.931328 -0.142826 -1.249799 23 1 0 2.768105 0.458075 1.700962 24 1 0 0.560120 1.002021 1.632211 25 1 0 0.428013 0.866907 -1.383293 26 1 0 -5.606514 -0.284371 0.059585 27 1 0 -5.205572 -1.866484 0.562423 28 1 0 3.881592 -3.391493 -0.407444 29 1 0 4.270928 1.386040 0.239151 30 1 0 -0.043853 2.789570 0.265207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8388089 0.2833215 0.2264100 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1294.9274113709 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.106713781 A.U. after 16 cycles Convg = 0.6913D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020954564 RMS 0.005076618 Step number 3 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00235 0.00279 0.00914 0.00988 0.01331 Eigenvalues --- 0.01361 0.01384 0.02028 0.02487 0.02572 Eigenvalues --- 0.02616 0.02633 0.02650 0.02889 0.02914 Eigenvalues --- 0.03068 0.03193 0.03261 0.03757 0.04194 Eigenvalues --- 0.04818 0.05022 0.05096 0.05335 0.05524 Eigenvalues --- 0.05872 0.05900 0.06157 0.06384 0.07857 Eigenvalues --- 0.08491 0.10500 0.11310 0.13735 0.13935 Eigenvalues --- 0.15481 0.15793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16403 0.17089 0.19665 Eigenvalues --- 0.20026 0.22035 0.22457 0.22913 0.24782 Eigenvalues --- 0.24998 0.25508 0.25884 0.26273 0.27463 Eigenvalues --- 0.27947 0.28619 0.33825 0.34151 0.34273 Eigenvalues --- 0.34319 0.34561 0.34614 0.37694 0.38885 Eigenvalues --- 0.40069 0.41380 0.41687 0.41997 0.48421 Eigenvalues --- 0.48519 0.50035 0.51224 0.51281 0.51664 Eigenvalues --- 0.52281 0.55487 0.55826 0.60999 0.61121 Eigenvalues --- 0.66210 0.68365 0.72922 0.954841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.920 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.18191 -2.18191 Cosine: 0.920 > 0.500 Length: 1.087 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.11469990 RMS(Int)= 0.00526733 Iteration 2 RMS(Cart)= 0.00881067 RMS(Int)= 0.00019623 Iteration 3 RMS(Cart)= 0.00005330 RMS(Int)= 0.00019398 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019398 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56513 0.00285 0.00046 0.00265 0.00313 2.56826 R2 2.68206 0.01602 0.01142 0.00762 0.01905 2.70111 R3 1.99749 0.02026 0.01558 0.01143 0.02701 2.02451 R4 2.56853 0.00403 0.00245 0.00112 0.00358 2.57211 R5 1.99643 0.01945 0.01510 0.01052 0.02562 2.02205 R6 2.88056 -0.00544 -0.00898 -0.00205 -0.01103 2.86953 R7 2.69190 -0.00177 -0.00089 -0.00399 -0.00488 2.68701 R8 2.07788 0.00273 0.00317 0.00219 0.00536 2.08324 R9 2.07599 0.00194 0.00242 0.00115 0.00357 2.07956 R10 2.52679 0.02095 0.01108 0.00984 0.02091 2.54771 R11 2.49009 0.00713 0.00217 0.00429 0.00647 2.49656 R12 2.56004 0.01046 0.00644 0.00296 0.00939 2.56943 R13 2.63350 0.02038 0.01715 0.00967 0.02680 2.66030 R14 2.33290 0.00118 -0.00266 0.00288 0.00022 2.33312 R15 2.92972 0.00129 0.00091 0.00333 0.00416 2.93388 R16 2.70359 0.00214 -0.00010 0.00257 0.00244 2.70604 R17 2.07628 0.00076 0.00118 0.00010 0.00128 2.07756 R18 2.91455 0.00135 0.00251 0.00854 0.01102 2.92557 R19 2.69223 -0.00351 -0.00251 -0.00567 -0.00818 2.68405 R20 2.07594 0.00136 0.00172 0.00089 0.00261 2.07854 R21 2.91900 -0.00049 0.00046 -0.00043 0.00010 2.91909 R22 2.67827 -0.00747 -0.00550 -0.01042 -0.01592 2.66235 R23 2.07745 0.00161 0.00214 0.00115 0.00329 2.08074 R24 2.72216 0.01065 0.00829 0.01308 0.02137 2.74353 R25 2.70071 -0.00488 -0.00326 -0.00941 -0.01261 2.68810 R26 2.07171 -0.00036 -0.00101 0.00079 -0.00022 2.07149 R27 1.87035 0.01864 0.01117 0.00942 0.02059 1.89093 R28 1.86840 0.01781 0.01075 0.00877 0.01953 1.88793 R29 1.83732 -0.00290 -0.00263 -0.00120 -0.00383 1.83348 R30 1.83835 -0.00249 -0.00244 -0.00075 -0.00319 1.83516 R31 1.84160 0.00089 -0.00180 0.00478 0.00298 1.84459 A1 2.03962 -0.00051 -0.00311 -0.00034 -0.00356 2.03606 A2 2.10551 -0.00023 0.00073 0.00190 0.00261 2.10812 A3 2.13805 0.00074 0.00242 -0.00151 0.00089 2.13894 A4 2.11968 -0.00229 -0.00441 -0.00471 -0.00922 2.11046 A5 2.09050 0.00855 0.02097 0.01441 0.03537 2.12588 A6 2.07299 -0.00626 -0.01657 -0.00977 -0.02634 2.04665 A7 1.91280 -0.00385 -0.00656 -0.00074 -0.00726 1.90554 A8 1.90039 -0.00135 -0.00843 0.00104 -0.00741 1.89297 A9 1.91216 -0.00119 -0.00534 -0.00309 -0.00844 1.90373 A10 1.92108 0.00315 0.00961 0.00429 0.01380 1.93488 A11 1.92644 0.00349 0.01391 0.00096 0.01480 1.94124 A12 1.89064 -0.00027 -0.00324 -0.00249 -0.00606 1.88459 A13 2.10596 -0.00302 -0.00583 -0.00295 -0.00877 2.09718 A14 2.12014 0.00545 0.01199 0.00498 0.01687 2.13701 A15 2.05703 -0.00243 -0.00621 -0.00202 -0.00822 2.04881 A16 2.06851 -0.00361 -0.00291 -0.00172 -0.00487 2.06364 A17 2.11555 0.01625 0.01695 0.01730 0.03422 2.14977 A18 2.09881 -0.01265 -0.01426 -0.01486 -0.02916 2.06965 A19 1.99583 -0.00107 -0.00402 0.00129 -0.00273 1.99310 A20 1.90619 -0.00042 -0.00066 0.00366 0.00308 1.90927 A21 1.90118 0.00113 0.00198 -0.00001 0.00173 1.90290 A22 1.86013 0.00175 0.00345 -0.00072 0.00245 1.86258 A23 1.90513 -0.00154 -0.00983 -0.00321 -0.01293 1.89220 A24 1.89281 0.00020 0.01005 -0.00113 0.00906 1.90188 A25 1.81471 -0.00194 -0.00236 -0.00124 -0.00399 1.81073 A26 1.95320 0.00249 0.00330 0.00259 0.00603 1.95923 A27 1.93954 -0.00092 -0.00420 -0.00515 -0.00947 1.93007 A28 1.95394 -0.00171 -0.01273 0.00255 -0.01010 1.94384 A29 1.91028 0.00053 0.00035 -0.00107 -0.00056 1.90971 A30 1.89178 0.00138 0.01460 0.00203 0.01659 1.90837 A31 1.82073 -0.00105 -0.00121 -0.00367 -0.00521 1.81552 A32 1.95719 -0.00014 -0.01182 0.01088 -0.00102 1.95617 A33 1.90601 0.00007 0.00124 0.00459 0.00580 1.91181 A34 1.96491 -0.00008 -0.00068 -0.01227 -0.01308 1.95183 A35 1.89925 -0.00139 -0.00967 -0.00249 -0.01194 1.88732 A36 1.91286 0.00238 0.02089 0.00276 0.02358 1.93644 A37 1.99847 0.00092 -0.00149 -0.00255 -0.00403 1.99443 A38 1.83808 0.00332 0.00817 0.00877 0.01671 1.85479 A39 1.89257 -0.00191 -0.00502 -0.01092 -0.01698 1.87559 A40 1.92228 -0.00485 -0.02432 0.01581 -0.00840 1.91389 A41 1.90997 -0.00127 -0.01203 -0.01006 -0.02218 1.88779 A42 1.89936 0.00420 0.03877 -0.00059 0.03822 1.93758 A43 2.08506 -0.00228 -0.00550 -0.00471 -0.01032 2.07474 A44 2.11459 0.00246 0.00480 0.00415 0.00885 2.12345 A45 2.08320 -0.00021 0.00051 0.00024 0.00065 2.08385 A46 2.11964 -0.00457 -0.00926 -0.00565 -0.01505 2.10459 A47 2.09434 0.00546 0.00753 0.00428 0.01148 2.10582 A48 2.10172 0.00547 0.00158 0.02211 0.02354 2.12526 A49 2.08709 -0.01093 -0.00913 -0.02658 -0.03581 2.05129 A50 1.85836 0.00374 0.00960 0.00576 0.01536 1.87373 A51 1.85355 0.00239 0.00623 0.00342 0.00965 1.86320 A52 1.85957 -0.00074 0.00462 -0.01424 -0.00962 1.84996 A53 1.87359 -0.00292 -0.00574 -0.00152 -0.00737 1.86623 D1 -0.00699 0.00073 0.01087 0.00394 0.01460 0.00761 D2 3.14058 0.00116 0.01378 0.01688 0.03063 -3.11197 D3 3.13939 0.00014 0.00550 -0.00774 -0.00236 3.13704 D4 0.00379 0.00058 0.00841 0.00521 0.01367 0.01745 D5 3.10742 -0.00019 0.00156 -0.01221 -0.01056 3.09686 D6 -0.04709 -0.00073 -0.00804 -0.01078 -0.01878 -0.06587 D7 -0.03906 0.00040 0.00703 -0.00029 0.00673 -0.03233 D8 3.08961 -0.00014 -0.00257 0.00114 -0.00149 3.08812 D9 0.08036 0.00011 -0.00575 0.02248 0.01670 0.09706 D10 -3.06995 -0.00084 -0.01439 -0.00390 -0.01913 -3.08908 D11 -3.06716 -0.00027 -0.00859 0.00974 0.00158 -3.06558 D12 0.06572 -0.00122 -0.01722 -0.01663 -0.03425 0.03147 D13 -3.03758 0.00133 0.05444 -0.03429 0.02000 -3.01758 D14 1.16337 0.00010 0.05313 -0.03683 0.01646 1.17983 D15 -0.90109 -0.00055 0.04029 -0.03757 0.00269 -0.89840 D16 -0.93537 0.00201 0.05696 -0.02885 0.02794 -0.90742 D17 -3.01760 0.00078 0.05566 -0.03139 0.02440 -2.99320 D18 1.20113 0.00013 0.04282 -0.03214 0.01063 1.21175 D19 1.12947 0.00020 0.04476 -0.03305 0.01162 1.14108 D20 -0.95277 -0.00103 0.04346 -0.03559 0.00807 -0.94469 D21 -3.01723 -0.00168 0.03062 -0.03633 -0.00570 -3.02293 D22 -3.13933 -0.00004 -0.00130 0.00793 0.00663 -3.13269 D23 1.05427 0.00209 0.00717 0.00446 0.01183 1.06610 D24 -1.03183 -0.00177 -0.00322 0.00422 0.00081 -1.03102 D25 2.97937 0.00284 0.02492 0.03458 0.05961 3.03898 D26 -0.19034 0.00176 0.01434 0.02148 0.03593 -0.15441 D27 -0.14976 0.00330 0.03419 0.03316 0.06724 -0.08252 D28 2.96371 0.00222 0.02361 0.02005 0.04356 3.00727 D29 0.02551 -0.00041 -0.00045 -0.00999 -0.01052 0.01499 D30 -3.12865 -0.00094 -0.00979 -0.00861 -0.01854 3.13600 D31 0.04847 0.00088 0.00562 0.03606 0.04128 0.08975 D32 -3.06617 0.00171 0.02633 0.00564 0.03159 -3.03457 D33 -0.10112 -0.00110 -0.00303 -0.04260 -0.04576 -0.14688 D34 3.04911 -0.00024 0.00555 -0.01669 -0.01169 3.03742 D35 3.01378 -0.00146 -0.02358 -0.01197 -0.03553 2.97825 D36 -0.11917 -0.00060 -0.01500 0.01395 -0.00147 -0.12063 D37 -2.37474 -0.00015 -0.01788 -0.01863 -0.03653 -2.41128 D38 1.79625 0.00178 -0.00286 -0.02231 -0.02512 1.77113 D39 -0.32138 -0.00108 -0.02087 -0.02308 -0.04392 -0.36530 D40 -0.26679 -0.00011 -0.01875 -0.01373 -0.03262 -0.29941 D41 -2.37898 0.00182 -0.00373 -0.01741 -0.02120 -2.40018 D42 1.78657 -0.00104 -0.02174 -0.01819 -0.04001 1.74656 D43 1.77410 0.00028 -0.01004 -0.01708 -0.02727 1.74683 D44 -0.33809 0.00221 0.00498 -0.02076 -0.01585 -0.35394 D45 -2.45572 -0.00065 -0.01304 -0.02154 -0.03466 -2.49038 D46 2.73501 0.00003 0.00400 0.00870 0.01279 2.74780 D47 0.57057 0.00049 0.00713 0.00541 0.01275 0.58331 D48 -1.47849 0.00126 0.01174 0.01012 0.02198 -1.45651 D49 -0.10387 -0.00027 0.02130 0.01721 0.03822 -0.06565 D50 -2.23527 0.00058 0.02964 0.02841 0.05789 -2.17739 D51 1.92416 -0.00239 0.01008 0.01454 0.02442 1.94858 D52 2.00783 0.00061 0.01688 0.02092 0.03769 2.04551 D53 -0.12358 0.00146 0.02523 0.03211 0.05735 -0.06622 D54 -2.24732 -0.00150 0.00567 0.01825 0.02389 -2.22344 D55 -2.17739 0.00160 0.02731 0.02439 0.05161 -2.12578 D56 1.97440 0.00245 0.03565 0.03559 0.07128 2.04567 D57 -0.14935 -0.00052 0.01609 0.02172 0.03781 -0.11154 D58 -1.04033 -0.00173 -0.01655 -0.02201 -0.03878 -1.07911 D59 -3.06982 0.00020 -0.00742 -0.02379 -0.03111 -3.10093 D60 1.10464 -0.00030 -0.00978 -0.02541 -0.03507 1.06957 D61 2.55637 -0.00110 -0.04131 0.01194 -0.02939 2.52698 D62 0.44210 0.00210 -0.01569 -0.01242 -0.02813 0.41396 D63 -1.58870 -0.00354 -0.06193 -0.01106 -0.07273 -1.66143 D64 -1.60050 -0.00199 -0.05694 0.01597 -0.04107 -1.64156 D65 2.56841 0.00120 -0.03133 -0.00839 -0.03981 2.52861 D66 0.53762 -0.00444 -0.07756 -0.00703 -0.08441 0.45321 D67 0.52363 -0.00001 -0.03765 0.00966 -0.02810 0.49553 D68 -1.59064 0.00319 -0.01204 -0.01470 -0.02684 -1.61748 D69 2.66174 -0.00245 -0.05827 -0.01333 -0.07144 2.59031 D70 3.00450 -0.00414 -0.07406 -0.10770 -0.18189 2.82261 D71 0.95752 -0.00265 -0.06390 -0.10215 -0.16596 0.79156 D72 -1.15886 -0.00250 -0.06571 -0.09271 -0.15837 -1.31724 D73 -1.62590 -0.00388 -0.04628 -0.12296 -0.16940 -1.79530 D74 1.50701 -0.00475 -0.05491 -0.14907 -0.20393 1.30308 D75 0.44134 -0.00248 -0.05453 -0.10206 -0.15666 0.28468 D76 -2.70893 -0.00335 -0.06316 -0.12818 -0.19120 -2.90013 D77 2.52864 -0.00108 -0.02927 -0.09933 -0.12869 2.39995 D78 -0.62163 -0.00195 -0.03790 -0.12545 -0.16322 -0.78486 D79 -0.63671 -0.00123 0.00598 0.00334 0.00929 -0.62742 D80 -2.80001 -0.00162 0.01679 -0.00818 0.00862 -2.79139 D81 1.38944 0.00026 0.02135 -0.00506 0.01737 1.40682 Item Value Threshold Converged? Maximum Force 0.020955 0.002500 NO RMS Force 0.005077 0.001667 NO Maximum Displacement 0.566529 0.010000 NO RMS Displacement 0.116826 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359063 0.000000 3 C 5.994536 4.700571 0.000000 4 C 1.429366 2.373447 7.037233 0.000000 5 C 2.779987 2.405896 5.948012 2.328527 0.000000 6 C 5.363973 4.006052 1.518490 6.172839 4.729393 7 C 5.657602 4.352522 2.578510 6.288193 4.604993 8 C 4.634288 3.450605 3.707978 5.016058 3.178869 9 C 3.705540 2.457865 3.609382 4.151235 2.445184 10 N 2.407708 3.611383 8.310387 1.348188 3.541019 11 N 2.411313 2.750690 7.011769 1.321120 1.359686 12 N 2.366584 1.361104 4.643735 2.702003 1.407768 13 O 6.312234 5.098808 1.421907 7.406038 6.503384 14 O 6.923513 5.630208 3.425006 7.409451 5.475862 15 O 5.507037 4.469868 4.872845 5.557161 3.396679 16 O 4.009113 3.507228 6.265409 3.468263 1.234634 17 O 4.019569 2.676621 2.408398 4.848013 3.641717 18 H 1.071323 2.117843 6.358117 2.199710 3.850688 19 H 2.127156 1.070022 3.913429 3.369948 3.356843 20 H 6.992729 5.686051 1.102406 7.995023 6.760113 21 H 5.547233 4.340075 1.100454 6.695732 5.879379 22 H 6.053401 4.714540 2.145478 6.743456 5.124641 23 H 5.876574 4.632029 2.622306 6.623242 5.182592 24 H 4.262137 3.222258 4.107022 4.685066 3.190918 25 H 4.359362 3.240689 4.171956 4.566434 2.603372 26 H 3.309025 4.401212 9.062270 2.030211 3.815769 27 H 2.624066 3.959392 8.608225 2.056651 4.372484 28 H 6.898877 5.748872 1.945839 8.081506 7.333769 29 H 7.556134 6.228512 3.189323 8.158920 6.319165 30 H 5.096197 4.220734 5.498633 4.926129 2.682758 6 7 8 9 10 6 C 0.000000 7 C 1.552541 0.000000 8 C 2.439156 1.548145 0.000000 9 C 2.293498 2.437570 1.544716 0.000000 10 N 7.502690 7.620855 6.332674 5.497204 0.000000 11 N 5.916536 5.859961 4.442873 3.683740 2.280714 12 N 3.561342 3.686354 2.517481 1.451812 4.049432 13 O 2.397150 3.802400 4.760054 4.253199 8.622744 14 O 2.469430 1.420339 2.452937 3.429502 8.743313 15 O 3.494234 2.453859 1.408855 2.447374 6.810626 16 O 4.883619 4.524875 3.055065 2.680997 4.561620 17 O 1.431974 2.395829 2.375066 1.422483 6.159714 18 H 5.958099 6.349342 5.473450 4.573465 2.696190 19 H 3.518656 4.074599 3.547204 2.631137 4.519930 20 H 2.140372 2.746741 4.156423 4.374450 9.285255 21 H 2.146867 2.860497 3.786344 3.759040 7.914979 22 H 1.099398 2.167356 3.006906 2.732335 8.072991 23 H 2.195677 1.099918 2.176889 3.193111 7.913426 24 H 3.119011 2.179295 1.101078 2.158086 5.938729 25 H 2.729516 2.948012 2.145709 1.096184 5.868398 26 H 8.147999 8.164856 6.783967 6.023332 1.000639 27 H 7.948791 8.173236 6.983327 6.098659 0.999049 28 H 3.233542 4.507548 5.547554 5.124931 9.255648 29 H 2.627533 1.937949 3.278731 4.124454 9.499910 30 H 4.073958 3.256006 1.922378 2.473512 6.123221 11 12 13 14 15 11 N 0.000000 12 N 2.375254 0.000000 13 O 7.478859 5.174764 0.000000 14 O 6.803043 4.777412 4.534663 0.000000 15 O 4.684865 3.288060 5.883810 2.596907 0.000000 16 O 2.282572 2.273584 6.911187 5.100534 2.743996 17 O 4.703244 2.349608 2.881418 3.539786 3.547314 18 H 3.381993 3.339949 6.579579 7.681731 6.453387 19 H 3.819635 2.081322 4.258879 5.432584 4.778111 20 H 7.891057 5.524696 2.086503 3.214095 5.166990 21 H 6.822122 4.530597 2.089447 3.962108 5.096499 22 H 6.363223 4.100650 2.576765 2.487246 3.716375 23 H 6.334325 4.209194 4.015909 2.064466 3.160584 24 H 4.258610 2.565429 5.241549 3.227646 2.075220 25 H 3.883452 2.074014 4.640963 3.549106 2.468463 26 H 2.458530 4.607999 9.415244 9.196871 7.075529 27 H 3.198167 4.659165 8.835147 9.370892 7.591610 28 H 8.255100 5.970411 0.970237 5.226996 6.716640 29 H 7.634941 5.500825 4.259012 0.971126 3.565282 30 H 3.921291 2.942576 6.398173 3.529619 0.976112 16 17 18 19 20 16 O 0.000000 17 O 4.069291 0.000000 18 H 5.078450 4.640189 0.000000 19 H 4.345330 2.276728 2.471400 0.000000 20 H 6.940962 3.346868 7.375265 4.933435 0.000000 21 H 6.343883 2.607529 5.789811 3.450432 1.781912 22 H 5.112467 2.069477 6.706213 4.329156 2.522880 23 H 5.219828 2.993842 6.447675 4.228125 2.629603 24 H 3.280302 2.884212 5.026464 3.342544 4.576634 25 H 2.491515 2.084099 5.288571 3.529714 4.861093 26 H 4.642365 6.838709 3.688074 5.374306 10.008384 27 H 5.463805 6.578731 2.500293 4.715501 9.615510 28 H 7.796056 3.734351 7.043365 4.817636 2.328656 29 H 6.015624 3.932867 8.239896 5.886938 2.691771 30 H 1.842887 3.802397 6.105939 4.736201 5.925016 21 22 23 24 25 21 H 0.000000 22 H 3.051356 0.000000 23 H 2.559373 3.014165 0.000000 24 H 3.883607 3.900995 2.285008 0.000000 25 H 4.548668 2.727107 3.902631 2.994138 0.000000 26 H 8.714787 8.662206 8.504196 6.413771 6.281061 27 H 8.139416 8.563757 8.397145 6.547053 6.542093 28 H 2.320438 3.478175 4.532137 5.925569 5.581836 29 H 3.828596 2.558131 2.297130 3.978359 4.271416 30 H 5.675009 4.279017 3.963445 2.396852 2.359199 26 27 28 29 30 26 H 0.000000 27 H 1.726485 0.000000 28 H 10.091759 9.391300 0.000000 29 H 10.006689 10.074246 4.837361 0.000000 30 H 6.297837 6.964457 7.265138 4.492817 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664425 -1.603335 0.532991 2 6 0 -1.361643 -1.267166 0.341151 3 6 0 3.325468 -1.619961 0.297680 4 6 0 -3.640489 -0.631885 0.150012 5 6 0 -2.003737 0.919668 -0.429439 6 6 0 2.516626 -0.459878 -0.255307 7 6 0 2.464303 0.780777 0.676584 8 6 0 0.990276 1.245662 0.587823 9 6 0 0.360351 0.295670 -0.454702 10 7 0 -4.954608 -0.911761 0.261243 11 7 0 -3.310087 0.566280 -0.297866 12 7 0 -1.021181 -0.057714 -0.182219 13 8 0 3.441079 -2.626422 -0.700062 14 8 0 3.356011 1.804698 0.259682 15 8 0 0.883188 2.595500 0.198798 16 8 0 -1.639695 2.058540 -0.737282 17 8 0 1.162683 -0.878935 -0.459698 18 1 0 -2.930127 -2.557521 0.941236 19 1 0 -0.564868 -1.942439 0.573753 20 1 0 4.318793 -1.243676 0.592659 21 1 0 2.827771 -2.007988 1.199197 22 1 0 2.944888 -0.151893 -1.219887 23 1 0 2.696054 0.495748 1.713343 24 1 0 0.491073 1.073624 1.554038 25 1 0 0.398332 0.801817 -1.426294 26 1 0 -5.620255 -0.188821 0.072697 27 1 0 -5.278176 -1.830454 0.483518 28 1 0 3.953742 -3.355849 -0.317343 29 1 0 4.251552 1.431937 0.305940 30 1 0 -0.034149 2.713525 -0.113224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8528043 0.2852375 0.2247405 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1297.2984016251 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.116433548 A.U. after 13 cycles Convg = 0.8921D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012939861 RMS 0.002577456 Step number 4 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.51D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00235 0.00277 0.00937 0.01282 0.01353 Eigenvalues --- 0.01384 0.01450 0.02078 0.02532 0.02597 Eigenvalues --- 0.02604 0.02652 0.02716 0.02885 0.02916 Eigenvalues --- 0.03067 0.03163 0.03266 0.03810 0.04254 Eigenvalues --- 0.05075 0.05138 0.05164 0.05486 0.05757 Eigenvalues --- 0.05928 0.05977 0.06117 0.06375 0.07798 Eigenvalues --- 0.08338 0.10652 0.11202 0.13697 0.13953 Eigenvalues --- 0.15165 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16021 0.16470 0.17203 0.19688 Eigenvalues --- 0.19919 0.22103 0.22475 0.24308 0.24924 Eigenvalues --- 0.24997 0.25758 0.26227 0.27222 0.27779 Eigenvalues --- 0.28596 0.30129 0.33842 0.34151 0.34260 Eigenvalues --- 0.34317 0.34553 0.34609 0.37173 0.38854 Eigenvalues --- 0.39524 0.41387 0.41666 0.42008 0.48294 Eigenvalues --- 0.48523 0.50187 0.51200 0.51279 0.51713 Eigenvalues --- 0.52351 0.55623 0.55862 0.60971 0.61120 Eigenvalues --- 0.66938 0.69153 0.75496 0.954511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.699 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.36250 -0.36250 Cosine: 0.975 > 0.970 Length: 1.026 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.07841270 RMS(Int)= 0.00204926 Iteration 2 RMS(Cart)= 0.00373710 RMS(Int)= 0.00036858 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00036856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036856 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56826 0.00146 0.00113 0.00309 0.00407 2.57232 R2 2.70111 0.00451 0.00690 0.00613 0.01280 2.71391 R3 2.02451 0.00883 0.00979 0.01868 0.02847 2.05297 R4 2.57211 0.00013 0.00130 -0.00115 0.00021 2.57233 R5 2.02205 0.00875 0.00929 0.01842 0.02770 2.04975 R6 2.86953 -0.00202 -0.00400 -0.00547 -0.00947 2.86006 R7 2.68701 -0.00168 -0.00177 -0.00673 -0.00850 2.67851 R8 2.08324 0.00108 0.00194 0.00329 0.00523 2.08848 R9 2.07956 0.00094 0.00129 0.00277 0.00406 2.08362 R10 2.54771 0.00859 0.00758 0.01331 0.02089 2.56860 R11 2.49656 0.00305 0.00234 0.00437 0.00665 2.50321 R12 2.56943 0.00071 0.00340 -0.00213 0.00146 2.57089 R13 2.66030 0.01294 0.00971 0.02793 0.03785 2.69815 R14 2.33312 0.00250 0.00008 0.00371 0.00379 2.33691 R15 2.93388 -0.00031 0.00151 -0.00252 -0.00106 2.93282 R16 2.70604 0.00071 0.00089 -0.00109 -0.00011 2.70592 R17 2.07756 0.00027 0.00046 0.00055 0.00102 2.07858 R18 2.92557 0.00183 0.00400 0.01587 0.01979 2.94536 R19 2.68405 -0.00294 -0.00296 -0.01076 -0.01372 2.67033 R20 2.07854 0.00064 0.00095 0.00196 0.00290 2.08145 R21 2.91909 0.00651 0.00003 0.03448 0.03453 2.95362 R22 2.66235 -0.00715 -0.00577 -0.02463 -0.03040 2.63195 R23 2.08074 0.00103 0.00119 0.00352 0.00471 2.08545 R24 2.74353 0.01003 0.00775 0.03313 0.04087 2.78440 R25 2.68810 -0.00558 -0.00457 -0.02030 -0.02484 2.66326 R26 2.07149 0.00091 -0.00008 0.00434 0.00426 2.07574 R27 1.89093 0.00797 0.00746 0.01389 0.02135 1.91228 R28 1.88793 0.00733 0.00708 0.01248 0.01956 1.90749 R29 1.83348 -0.00102 -0.00139 -0.00189 -0.00328 1.83021 R30 1.83516 -0.00081 -0.00116 -0.00130 -0.00246 1.83270 R31 1.84459 0.00448 0.00108 0.01374 0.01483 1.85941 A1 2.03606 -0.00031 -0.00129 -0.00327 -0.00508 2.03098 A2 2.10812 0.00026 0.00095 0.00496 0.00601 2.11414 A3 2.13894 0.00004 0.00032 -0.00189 -0.00145 2.13749 A4 2.11046 0.00001 -0.00334 0.00097 -0.00252 2.10794 A5 2.12588 0.00395 0.01282 0.02734 0.04021 2.16609 A6 2.04665 -0.00395 -0.00955 -0.02810 -0.03761 2.00904 A7 1.90554 -0.00122 -0.00263 -0.00162 -0.00422 1.90133 A8 1.89297 -0.00087 -0.00269 -0.00779 -0.01050 1.88247 A9 1.90373 -0.00045 -0.00306 -0.00439 -0.00748 1.89625 A10 1.93488 0.00126 0.00500 0.00858 0.01354 1.94842 A11 1.94124 0.00135 0.00537 0.00993 0.01526 1.95650 A12 1.88459 -0.00013 -0.00220 -0.00534 -0.00778 1.87680 A13 2.09718 -0.00093 -0.00318 -0.00299 -0.00608 2.09110 A14 2.13701 0.00233 0.00612 0.00960 0.01538 2.15239 A15 2.04881 -0.00139 -0.00298 -0.00622 -0.00911 2.03970 A16 2.06364 -0.00155 -0.00177 -0.00223 -0.00549 2.05815 A17 2.14977 0.00137 0.01240 -0.00558 0.00472 2.15449 A18 2.06965 0.00021 -0.01057 0.00943 -0.00314 2.06650 A19 1.99310 -0.00041 -0.00099 0.00088 0.00022 1.99332 A20 1.90927 -0.00052 0.00112 -0.00160 -0.00039 1.90888 A21 1.90290 0.00064 0.00063 0.00686 0.00729 1.91019 A22 1.86258 0.00083 0.00089 -0.00796 -0.00769 1.85489 A23 1.89220 -0.00061 -0.00469 -0.00422 -0.00885 1.88335 A24 1.90188 0.00008 0.00329 0.00610 0.00959 1.91147 A25 1.81073 0.00011 -0.00144 0.00304 0.00065 1.81138 A26 1.95923 0.00111 0.00219 0.00528 0.00793 1.96716 A27 1.93007 -0.00119 -0.00343 -0.01337 -0.01680 1.91326 A28 1.94384 -0.00070 -0.00366 -0.00079 -0.00428 1.93956 A29 1.90971 -0.00032 -0.00020 -0.00720 -0.00711 1.90261 A30 1.90837 0.00088 0.00601 0.01182 0.01771 1.92608 A31 1.81552 -0.00251 -0.00189 -0.01264 -0.01540 1.80012 A32 1.95617 -0.00061 -0.00037 -0.00966 -0.00961 1.94656 A33 1.91181 -0.00058 0.00210 -0.02044 -0.01829 1.89352 A34 1.95183 0.00345 -0.00474 0.03490 0.03019 1.98201 A35 1.88732 -0.00012 -0.00433 -0.00190 -0.00639 1.88093 A36 1.93644 0.00020 0.00855 0.00798 0.01611 1.95254 A37 1.99443 0.00499 -0.00146 0.03607 0.03498 2.02942 A38 1.85479 0.00109 0.00606 0.00252 0.00852 1.86331 A39 1.87559 -0.00024 -0.00616 0.02143 0.01477 1.89036 A40 1.91389 -0.00587 -0.00304 -0.05245 -0.05539 1.85850 A41 1.88779 -0.00092 -0.00804 -0.00232 -0.01124 1.87655 A42 1.93758 0.00113 0.01386 -0.00411 0.00922 1.94680 A43 2.07474 -0.00117 -0.00374 -0.00901 -0.01302 2.06172 A44 2.12345 0.00116 0.00321 0.00700 0.00994 2.13339 A45 2.08385 -0.00003 0.00024 0.00059 0.00056 2.08441 A46 2.10459 -0.00102 -0.00545 -0.00569 -0.01093 2.09366 A47 2.10582 0.00055 0.00416 0.00051 0.00479 2.11061 A48 2.12526 -0.00227 0.00853 -0.00677 0.00155 2.12680 A49 2.05129 0.00174 -0.01298 0.00733 -0.00584 2.04544 A50 1.87373 0.00163 0.00557 0.01068 0.01625 1.88997 A51 1.86320 0.00106 0.00350 0.00680 0.01030 1.87350 A52 1.84996 -0.00411 -0.00349 -0.04120 -0.04469 1.80527 A53 1.86623 0.00022 -0.00267 0.00430 0.00100 1.86722 D1 0.00761 0.00068 0.00529 0.03487 0.04019 0.04780 D2 -3.11197 0.00051 0.01110 0.02405 0.03502 -3.07696 D3 3.13704 0.00035 -0.00085 0.01737 0.01653 -3.12961 D4 0.01745 0.00018 0.00495 0.00655 0.01136 0.02882 D5 3.09686 -0.00034 -0.00383 -0.01928 -0.02315 3.07371 D6 -0.06587 -0.00004 -0.00681 0.00345 -0.00321 -0.06908 D7 -0.03233 -0.00001 0.00244 -0.00150 0.00079 -0.03154 D8 3.08812 0.00029 -0.00054 0.02124 0.02073 3.10885 D9 0.09706 -0.00084 0.00605 -0.03569 -0.02978 0.06728 D10 -3.08908 -0.00032 -0.00694 -0.00616 -0.01350 -3.10258 D11 -3.06558 -0.00058 0.00057 -0.02469 -0.02413 -3.08971 D12 0.03147 -0.00006 -0.01242 0.00484 -0.00786 0.02361 D13 -3.01758 0.00052 0.00725 0.00314 0.01016 -3.00742 D14 1.17983 0.00010 0.00597 0.01388 0.02011 1.19995 D15 -0.89840 -0.00008 0.00097 0.00335 0.00427 -0.89413 D16 -0.90742 0.00080 0.01013 0.00789 0.01776 -0.88967 D17 -2.99320 0.00038 0.00885 0.01864 0.02771 -2.96549 D18 1.21175 0.00021 0.00385 0.00810 0.01187 1.22362 D19 1.14108 -0.00010 0.00421 -0.00531 -0.00128 1.13980 D20 -0.94469 -0.00052 0.00293 0.00544 0.00867 -0.93602 D21 -3.02293 -0.00069 -0.00207 -0.00510 -0.00717 -3.03010 D22 -3.13269 -0.00010 0.00240 0.00770 0.01010 -3.12260 D23 1.06610 0.00097 0.00429 0.01307 0.01747 1.08357 D24 -1.03102 -0.00061 0.00029 0.00744 0.00762 -1.02339 D25 3.03898 0.00220 0.02161 0.08714 0.10872 -3.13549 D26 -0.15441 0.00138 0.01302 0.05502 0.06803 -0.08638 D27 -0.08252 0.00187 0.02437 0.06535 0.08974 0.00722 D28 3.00727 0.00105 0.01579 0.03323 0.04906 3.05633 D29 0.01499 -0.00091 -0.00381 -0.04307 -0.04720 -0.03221 D30 3.13600 -0.00062 -0.00672 -0.02091 -0.02778 3.10822 D31 0.08975 0.00066 0.01496 0.04211 0.05671 0.14646 D32 -3.03457 -0.00101 0.01145 -0.06938 -0.05868 -3.09325 D33 -0.14688 0.00004 -0.01659 -0.00377 -0.02048 -0.16736 D34 3.03742 -0.00037 -0.00424 -0.03173 -0.03619 3.00123 D35 2.97825 0.00163 -0.01288 0.10236 0.08905 3.06729 D36 -0.12063 0.00123 -0.00053 0.07439 0.07333 -0.04730 D37 -2.41128 0.00049 -0.01324 -0.04768 -0.06105 -2.47233 D38 1.77113 0.00068 -0.00910 -0.05137 -0.06048 1.71066 D39 -0.36530 -0.00038 -0.01592 -0.06067 -0.07666 -0.44196 D40 -0.29941 0.00017 -0.01182 -0.05476 -0.06679 -0.36620 D41 -2.40018 0.00036 -0.00769 -0.05846 -0.06622 -2.46640 D42 1.74656 -0.00070 -0.01450 -0.06776 -0.08240 1.66417 D43 1.74683 0.00039 -0.00989 -0.05398 -0.06407 1.68277 D44 -0.35394 0.00058 -0.00575 -0.05767 -0.06349 -0.41744 D45 -2.49038 -0.00048 -0.01256 -0.06697 -0.07967 -2.57006 D46 2.74780 0.00048 0.00464 0.03602 0.04054 2.78835 D47 0.58331 0.00077 0.00462 0.04091 0.04529 0.62861 D48 -1.45651 0.00100 0.00797 0.04703 0.05497 -1.40155 D49 -0.06565 0.00030 0.01385 0.05415 0.06767 0.00201 D50 -2.17739 -0.00197 0.02098 0.02516 0.04605 -2.13134 D51 1.94858 -0.00138 0.00885 0.03640 0.04505 1.99363 D52 2.04551 0.00132 0.01366 0.06188 0.07529 2.12080 D53 -0.06622 -0.00094 0.02079 0.03288 0.05367 -0.01255 D54 -2.22344 -0.00036 0.00866 0.04413 0.05268 -2.17076 D55 -2.12578 0.00176 0.01871 0.07137 0.08995 -2.03583 D56 2.04567 -0.00050 0.02584 0.04238 0.06833 2.11400 D57 -0.11154 0.00008 0.01371 0.05362 0.06734 -0.04421 D58 -1.07911 -0.00050 -0.01406 -0.06391 -0.07839 -1.15750 D59 -3.10093 -0.00088 -0.01128 -0.07055 -0.08145 3.10080 D60 1.06957 -0.00062 -0.01271 -0.06892 -0.08159 0.98798 D61 2.52698 -0.00312 -0.01066 -0.07601 -0.08667 2.44031 D62 0.41396 0.00042 -0.01020 -0.03397 -0.04417 0.36979 D63 -1.66143 -0.00134 -0.02636 -0.04138 -0.06732 -1.72876 D64 -1.64156 -0.00358 -0.01489 -0.07681 -0.09194 -1.73350 D65 2.52861 -0.00003 -0.01443 -0.03477 -0.04944 2.47917 D66 0.45321 -0.00179 -0.03060 -0.04217 -0.07259 0.38062 D67 0.49553 -0.00118 -0.01019 -0.04566 -0.05594 0.43959 D68 -1.61748 0.00237 -0.00973 -0.00362 -0.01344 -1.63092 D69 2.59031 0.00060 -0.02589 -0.01102 -0.03660 2.55371 D70 2.82261 -0.00042 -0.06593 -0.01346 -0.07976 2.74285 D71 0.79156 0.00089 -0.06016 -0.01403 -0.07358 0.71798 D72 -1.31724 -0.00147 -0.05741 -0.04105 -0.09870 -1.41594 D73 -1.79530 -0.00002 -0.06141 -0.03469 -0.09580 -1.89110 D74 1.30308 0.00046 -0.07392 -0.00620 -0.07985 1.22323 D75 0.28468 0.00048 -0.05679 -0.04517 -0.10265 0.18203 D76 -2.90013 0.00096 -0.06931 -0.01668 -0.08669 -2.98682 D77 2.39995 -0.00223 -0.04665 -0.08308 -0.12931 2.27064 D78 -0.78486 -0.00175 -0.05917 -0.05458 -0.11336 -0.89822 D79 -0.62742 -0.00049 0.00337 -0.00518 -0.00130 -0.62872 D80 -2.79139 -0.00377 0.00312 -0.01954 -0.01620 -2.80759 D81 1.40682 0.00044 0.00630 0.01964 0.02638 1.43320 Item Value Threshold Converged? Maximum Force 0.012940 0.002500 NO RMS Force 0.002577 0.001667 NO Maximum Displacement 0.429974 0.010000 NO RMS Displacement 0.078464 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361215 0.000000 3 C 5.931810 4.643207 0.000000 4 C 1.436139 2.377346 6.987763 0.000000 5 C 2.793296 2.426808 5.943370 2.324938 0.000000 6 C 5.325744 3.966119 1.513479 6.146069 4.741378 7 C 5.673126 4.373642 2.574038 6.301661 4.630133 8 C 4.730415 3.554965 3.734458 5.084071 3.210178 9 C 3.728088 2.478128 3.601172 4.168833 2.476409 10 N 2.418874 3.623171 8.265880 1.359244 3.545647 11 N 2.430498 2.771822 6.993824 1.324641 1.360457 12 N 2.366861 1.361216 4.614863 2.698718 1.427799 13 O 6.215740 5.003310 1.417408 7.333442 6.492518 14 O 6.967258 5.671721 3.390378 7.469395 5.563732 15 O 5.667392 4.612261 4.849139 5.717118 3.529965 16 O 4.027610 3.529132 6.277101 3.472230 1.236641 17 O 3.961971 2.609046 2.403871 4.801692 3.634646 18 H 1.086387 2.135936 6.296037 2.217636 3.878821 19 H 2.164561 1.084682 3.805353 3.400953 3.375981 20 H 6.937712 5.637851 1.105174 7.950257 6.754016 21 H 5.486724 4.293073 1.102602 6.639305 5.856950 22 H 6.004963 4.658038 2.146840 6.713108 5.141975 23 H 5.824937 4.596352 2.618597 6.563604 5.135473 24 H 4.390780 3.371753 4.160471 4.751836 3.166488 25 H 4.348237 3.218268 4.170404 4.568350 2.662237 26 H 3.328234 4.416252 9.024797 2.041683 3.810418 27 H 2.642401 3.980421 8.566582 2.080876 4.393457 28 H 6.789596 5.648357 1.951550 7.996067 7.315760 29 H 7.581417 6.257607 3.176028 8.204981 6.407658 30 H 5.267794 4.355728 5.437731 5.107095 2.823333 6 7 8 9 10 6 C 0.000000 7 C 1.551982 0.000000 8 C 2.447584 1.558619 0.000000 9 C 2.283764 2.445361 1.562988 0.000000 10 N 7.484585 7.645402 6.412915 5.525601 0.000000 11 N 5.917805 5.890781 4.499191 3.712211 2.286819 12 N 3.545523 3.703558 2.579355 1.473442 4.057170 13 O 2.385812 3.791308 4.772221 4.232369 8.552302 14 O 2.469575 1.413079 2.452321 3.467506 8.816288 15 O 3.460951 2.441797 1.392766 2.474475 6.989640 16 O 4.908012 4.565686 3.063297 2.699214 4.573558 17 O 1.431913 2.388471 2.387370 1.409338 6.123416 18 H 5.926144 6.380077 5.597775 4.612262 2.708082 19 H 3.421138 4.064089 3.639828 2.613229 4.563868 20 H 2.130229 2.725645 4.161481 4.358971 9.246270 21 H 2.138570 2.849850 3.828767 3.755518 7.862724 22 H 1.099937 2.160630 2.975837 2.703658 8.051725 23 H 2.184021 1.101454 2.181966 3.160391 7.862676 24 H 3.138962 2.176737 1.103572 2.171086 6.017949 25 H 2.740921 3.001257 2.174438 1.098436 5.879411 26 H 8.132677 8.199130 6.861642 6.044452 1.011937 27 H 7.937486 8.202802 7.079423 6.142240 1.009398 28 H 3.228398 4.506979 5.574224 5.107846 9.168395 29 H 2.671753 1.937628 3.284178 4.180817 9.555550 30 H 3.993029 3.222776 1.882751 2.438919 6.328517 11 12 13 14 15 11 N 0.000000 12 N 2.389294 0.000000 13 O 7.444230 5.128459 0.000000 14 O 6.893607 4.836055 4.501387 0.000000 15 O 4.846509 3.406747 5.838339 2.579248 0.000000 16 O 2.287904 2.290763 6.911837 5.218018 2.870945 17 O 4.682808 2.309919 2.881724 3.553875 3.542460 18 H 3.411666 3.356896 6.473043 7.730496 6.634129 19 H 3.852773 2.069431 4.094143 5.418215 4.876587 20 H 7.875854 5.497499 2.094189 3.145153 5.116052 21 H 6.791592 4.497250 2.097782 3.917440 5.100123 22 H 6.364320 4.078750 2.570175 2.496628 3.629475 23 H 6.293630 4.162759 4.004437 2.071913 3.171056 24 H 4.283963 2.617296 5.287938 3.199545 2.074336 25 H 3.914440 2.086134 4.608233 3.659398 2.514038 26 H 2.452057 4.612669 9.344993 9.285526 7.260091 27 H 3.219808 4.680166 8.768742 9.442215 7.778443 28 H 8.210729 5.920536 0.968504 5.195842 6.685330 29 H 7.719230 5.559109 4.267888 0.969824 3.546392 30 H 4.103072 3.043001 6.301415 3.503997 0.983958 16 17 18 19 20 16 O 0.000000 17 O 4.068245 0.000000 18 H 5.112925 4.593230 0.000000 19 H 4.357223 2.148669 2.531449 0.000000 20 H 6.952863 3.338535 7.322893 4.841060 0.000000 21 H 6.338912 2.592793 5.735437 3.381395 1.780824 22 H 5.138944 2.076711 6.659938 4.201917 2.522289 23 H 5.203486 2.937502 6.414501 4.184936 2.636758 24 H 3.218181 2.900758 5.200195 3.523458 4.605286 25 H 2.555901 2.080796 5.284127 3.452281 4.863027 26 H 4.642923 6.800070 3.714095 5.419084 9.978755 27 H 5.490187 6.554811 2.507957 4.772800 9.578300 28 H 7.793964 3.731120 6.918701 4.657837 2.355468 29 H 6.138881 3.977537 8.263551 5.857461 2.633250 30 H 1.969528 3.743764 6.298835 4.820841 5.845497 21 22 23 24 25 21 H 0.000000 22 H 3.050194 0.000000 23 H 2.526720 3.017688 0.000000 24 H 3.957524 3.885553 2.267895 0.000000 25 H 4.549692 2.716149 3.922106 3.009184 0.000000 26 H 8.673863 8.637993 8.471616 6.488575 6.281809 27 H 8.089584 8.550890 8.347276 6.649446 6.564401 28 H 2.339743 3.476762 4.536820 5.991380 5.550371 29 H 3.777370 2.655297 2.284661 3.942761 4.411279 30 H 5.655033 4.129202 3.958718 2.406958 2.297157 26 27 28 29 30 26 H 0.000000 27 H 1.745461 0.000000 28 H 10.007910 9.303672 0.000000 29 H 10.080145 10.125082 4.837507 0.000000 30 H 6.508162 7.177043 7.186104 4.468321 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670937 1.611988 0.491030 2 6 0 1.368770 1.280681 0.273076 3 6 0 -3.257264 1.679027 0.295314 4 6 0 3.647027 0.609997 0.165826 5 6 0 2.022963 -0.971830 -0.349518 6 6 0 -2.484035 0.496972 -0.248268 7 6 0 -2.485396 -0.746087 0.680952 8 6 0 -1.042530 -1.317988 0.538273 9 6 0 -0.365628 -0.328378 -0.464427 10 7 0 4.971256 0.894154 0.280794 11 7 0 3.329829 -0.607297 -0.249208 12 7 0 1.031175 0.040258 -0.174460 13 8 0 -3.334332 2.678446 -0.706818 14 8 0 -3.452943 -1.705679 0.307016 15 8 0 -1.057489 -2.637731 0.093467 16 8 0 1.655000 -2.104797 -0.681587 17 8 0 -1.111618 0.866588 -0.422139 18 1 0 2.946029 2.596581 0.858639 19 1 0 0.535692 1.959729 0.419401 20 1 0 -4.259935 1.320834 0.591557 21 1 0 -2.752019 2.042354 1.205508 22 1 0 -2.909033 0.195573 -1.216976 23 1 0 -2.643932 -0.428319 1.723588 24 1 0 -0.528504 -1.217323 1.509620 25 1 0 -0.387055 -0.782074 -1.464558 26 1 0 5.637004 0.171149 0.039837 27 1 0 5.305277 1.816215 0.519784 28 1 0 -3.815440 3.436500 -0.343652 29 1 0 -4.325545 -1.307869 0.451484 30 1 0 -0.166353 -2.754052 -0.307179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8407460 0.2852942 0.2230887 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1293.5338884455 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.117640125 A.U. after 16 cycles Convg = 0.6599D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013160485 RMS 0.002333757 Step number 5 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.51D-01 RLast= 5.58D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00235 0.00294 0.00902 0.01173 0.01365 Eigenvalues --- 0.01385 0.01630 0.02093 0.02494 0.02602 Eigenvalues --- 0.02656 0.02677 0.02848 0.02903 0.03014 Eigenvalues --- 0.03074 0.03235 0.03293 0.03839 0.04255 Eigenvalues --- 0.05128 0.05161 0.05183 0.05473 0.05723 Eigenvalues --- 0.05930 0.06044 0.06119 0.06310 0.07803 Eigenvalues --- 0.08533 0.10687 0.11080 0.13675 0.14017 Eigenvalues --- 0.15261 0.15980 0.15998 0.16000 0.16001 Eigenvalues --- 0.16006 0.16139 0.16530 0.17843 0.19663 Eigenvalues --- 0.20123 0.22079 0.22520 0.23682 0.24849 Eigenvalues --- 0.25001 0.25653 0.26308 0.27032 0.27806 Eigenvalues --- 0.28719 0.32197 0.33889 0.34152 0.34302 Eigenvalues --- 0.34345 0.34577 0.34673 0.38537 0.38980 Eigenvalues --- 0.41155 0.41636 0.41892 0.44474 0.48514 Eigenvalues --- 0.48858 0.50190 0.51268 0.51291 0.52014 Eigenvalues --- 0.52585 0.55832 0.56098 0.61110 0.61130 Eigenvalues --- 0.66926 0.69168 0.75519 0.955461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.822 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.60986 0.39014 Cosine: 0.822 > 0.500 Length: 1.217 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.08175999 RMS(Int)= 0.00180717 Iteration 2 RMS(Cart)= 0.00298719 RMS(Int)= 0.00021582 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00021580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021580 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57232 -0.00040 -0.00159 0.00196 0.00031 2.57263 R2 2.71391 -0.00122 -0.00499 0.00627 0.00128 2.71519 R3 2.05297 -0.00217 -0.01111 0.01545 0.00435 2.05732 R4 2.57233 -0.00101 -0.00008 -0.00113 -0.00126 2.57106 R5 2.04975 -0.00246 -0.01081 0.01479 0.00398 2.05373 R6 2.86006 0.00099 0.00369 -0.00434 -0.00064 2.85942 R7 2.67851 -0.00080 0.00332 -0.00623 -0.00292 2.67560 R8 2.08848 -0.00018 -0.00204 0.00294 0.00090 2.08937 R9 2.08362 -0.00019 -0.00158 0.00237 0.00078 2.08440 R10 2.56860 -0.00218 -0.00815 0.01109 0.00294 2.57154 R11 2.50321 -0.00040 -0.00260 0.00365 0.00111 2.50431 R12 2.57089 -0.00059 -0.00057 -0.00007 -0.00059 2.57030 R13 2.69815 -0.00399 -0.01477 0.02094 0.00619 2.70434 R14 2.33691 -0.00163 -0.00148 0.00123 -0.00025 2.33666 R15 2.93282 -0.00060 0.00041 0.00018 0.00074 2.93356 R16 2.70592 -0.00128 0.00004 0.00025 0.00037 2.70629 R17 2.07858 -0.00007 -0.00040 0.00061 0.00021 2.07879 R18 2.94536 0.00182 -0.00772 0.01526 0.00752 2.95288 R19 2.67033 -0.00053 0.00535 -0.00924 -0.00389 2.66644 R20 2.08145 -0.00008 -0.00113 0.00177 0.00063 2.08208 R21 2.95362 -0.00429 -0.01347 0.01309 -0.00053 2.95309 R22 2.63195 0.00421 0.01186 -0.01328 -0.00141 2.63053 R23 2.08545 -0.00036 -0.00184 0.00252 0.00068 2.08613 R24 2.78440 -0.00376 -0.01595 0.02103 0.00508 2.78949 R25 2.66326 0.00192 0.00969 -0.01519 -0.00555 2.65771 R26 2.07574 0.00028 -0.00166 0.00345 0.00179 2.07753 R27 1.91228 -0.00235 -0.00833 0.01110 0.00277 1.91506 R28 1.90749 -0.00250 -0.00763 0.00980 0.00217 1.90966 R29 1.83021 0.00054 0.00128 -0.00146 -0.00018 1.83003 R30 1.83270 0.00014 0.00096 -0.00145 -0.00049 1.83221 R31 1.85941 -0.00145 -0.00578 0.00793 0.00214 1.86156 A1 2.03098 0.00065 0.00198 -0.00054 0.00132 2.03230 A2 2.11414 -0.00022 -0.00235 0.00279 0.00052 2.11466 A3 2.13749 -0.00040 0.00057 -0.00215 -0.00151 2.13598 A4 2.10794 -0.00214 0.00098 -0.00530 -0.00448 2.10346 A5 2.16609 -0.00033 -0.01569 0.02264 0.00702 2.17311 A6 2.00904 0.00247 0.01467 -0.01722 -0.00247 2.00657 A7 1.90133 0.00073 0.00165 -0.00109 0.00054 1.90187 A8 1.88247 0.00011 0.00410 -0.00712 -0.00301 1.87946 A9 1.89625 0.00006 0.00292 -0.00373 -0.00080 1.89545 A10 1.94842 -0.00047 -0.00528 0.00668 0.00141 1.94983 A11 1.95650 -0.00043 -0.00595 0.00924 0.00329 1.95979 A12 1.87680 0.00003 0.00304 -0.00486 -0.00176 1.87504 A13 2.09110 -0.00005 0.00237 -0.00421 -0.00182 2.08928 A14 2.15239 0.00023 -0.00600 0.01117 0.00517 2.15756 A15 2.03970 -0.00018 0.00356 -0.00695 -0.00338 2.03632 A16 2.05815 0.00006 0.00214 -0.00051 0.00075 2.05890 A17 2.15449 0.00610 -0.00184 0.01624 0.01345 2.16794 A18 2.06650 -0.00567 0.00123 -0.01050 -0.01021 2.05630 A19 1.99332 0.00067 -0.00009 0.00168 0.00163 1.99495 A20 1.90888 0.00069 0.00015 0.00075 0.00094 1.90982 A21 1.91019 -0.00042 -0.00284 0.00623 0.00343 1.91363 A22 1.85489 -0.00162 0.00300 -0.00812 -0.00502 1.84987 A23 1.88335 0.00038 0.00345 -0.00523 -0.00189 1.88146 A24 1.91147 0.00028 -0.00374 0.00448 0.00065 1.91212 A25 1.81138 0.00077 -0.00025 0.00301 0.00275 1.81413 A26 1.96716 -0.00053 -0.00310 0.01004 0.00680 1.97397 A27 1.91326 0.00039 0.00655 -0.01451 -0.00783 1.90543 A28 1.93956 -0.00047 0.00167 -0.00220 -0.00045 1.93910 A29 1.90261 -0.00032 0.00277 -0.01145 -0.00874 1.89386 A30 1.92608 0.00018 -0.00691 0.01335 0.00643 1.93251 A31 1.80012 -0.00031 0.00601 -0.01909 -0.01337 1.78675 A32 1.94656 0.00227 0.00375 0.01090 0.01470 1.96126 A33 1.89352 0.00062 0.00714 -0.01577 -0.00855 1.88497 A34 1.98201 -0.00247 -0.01178 0.01341 0.00195 1.98396 A35 1.88093 0.00076 0.00249 0.00133 0.00388 1.88481 A36 1.95254 -0.00077 -0.00628 0.00599 -0.00024 1.95230 A37 2.02942 -0.00830 -0.01365 0.00155 -0.01215 2.01727 A38 1.86331 -0.00013 -0.00332 -0.00032 -0.00413 1.85917 A39 1.89036 0.00186 -0.00576 0.01016 0.00451 1.89486 A40 1.85850 0.00796 0.02161 0.00419 0.02607 1.88457 A41 1.87655 -0.00042 0.00439 -0.01953 -0.01501 1.86154 A42 1.94680 -0.00091 -0.00360 0.00442 0.00124 1.94803 A43 2.06172 0.00010 0.00508 -0.00818 -0.00307 2.05865 A44 2.13339 -0.00023 -0.00388 0.00505 0.00121 2.13460 A45 2.08441 0.00009 -0.00022 0.00023 0.00004 2.08445 A46 2.09366 -0.00078 0.00426 -0.00674 -0.00244 2.09122 A47 2.11061 0.00242 -0.00187 0.00939 0.00745 2.11806 A48 2.12680 0.01074 -0.00060 0.02023 0.01965 2.14645 A49 2.04544 -0.01316 0.00228 -0.02914 -0.02685 2.01859 A50 1.88997 -0.00054 -0.00634 0.00827 0.00193 1.89190 A51 1.87350 0.00016 -0.00402 0.00723 0.00321 1.87671 A52 1.80527 0.00610 0.01743 -0.00588 0.01156 1.81683 A53 1.86722 0.00093 -0.00039 -0.01001 -0.01077 1.85646 D1 0.04780 -0.00098 -0.01568 0.00591 -0.00984 0.03796 D2 -3.07696 -0.00113 -0.01366 -0.00299 -0.01647 -3.09343 D3 -3.12961 -0.00021 -0.00645 0.00891 0.00235 -3.12726 D4 0.02882 -0.00036 -0.00443 0.00001 -0.00429 0.02453 D5 3.07371 0.00080 0.00903 0.00549 0.01451 3.08822 D6 -0.06908 0.00102 0.00125 0.02298 0.02407 -0.04501 D7 -0.03154 0.00002 -0.00031 0.00233 0.00212 -0.02943 D8 3.10885 0.00024 -0.00809 0.01983 0.01167 3.12052 D9 0.06728 -0.00076 0.01162 -0.04704 -0.03522 0.03206 D10 -3.10258 -0.00098 0.00527 -0.02650 -0.02075 -3.12334 D11 -3.08971 -0.00065 0.00942 -0.03854 -0.02909 -3.11880 D12 0.02361 -0.00087 0.00306 -0.01800 -0.01463 0.00898 D13 -3.00742 -0.00058 -0.00396 0.01626 0.01237 -2.99505 D14 1.19995 0.00056 -0.00785 0.02498 0.01705 1.21700 D15 -0.89413 0.00006 -0.00167 0.01524 0.01358 -0.88055 D16 -0.88967 -0.00066 -0.00693 0.01943 0.01259 -0.87707 D17 -2.96549 0.00048 -0.01081 0.02816 0.01728 -2.94821 D18 1.22362 -0.00002 -0.00463 0.01842 0.01381 1.23743 D19 1.13980 -0.00054 0.00050 0.00793 0.00850 1.14830 D20 -0.93602 0.00061 -0.00338 0.01666 0.01318 -0.92284 D21 -3.03010 0.00010 0.00280 0.00692 0.00971 -3.02039 D22 -3.12260 0.00007 -0.00394 0.00798 0.00404 -3.11855 D23 1.08357 -0.00024 -0.00682 0.01340 0.00656 1.09013 D24 -1.02339 0.00036 -0.00297 0.00845 0.00550 -1.01789 D25 -3.13549 0.00059 -0.04241 0.08110 0.03864 -3.09685 D26 -0.08638 0.00004 -0.02654 0.04463 0.01804 -0.06834 D27 0.00722 0.00038 -0.03501 0.06470 0.02973 0.03696 D28 3.05633 -0.00017 -0.01914 0.02823 0.00913 3.06546 D29 -0.03221 0.00098 0.01842 -0.00953 0.00920 -0.02301 D30 3.10822 0.00119 0.01084 0.00748 0.01849 3.12671 D31 0.14646 -0.00286 -0.02213 -0.03200 -0.05400 0.09245 D32 -3.09325 0.00269 0.02289 0.03070 0.05489 -3.03836 D33 -0.16736 0.00266 0.00799 0.05972 0.06780 -0.09956 D34 3.00123 0.00251 0.01412 0.03937 0.05365 3.05488 D35 3.06729 -0.00327 -0.03474 -0.00125 -0.03534 3.03196 D36 -0.04730 -0.00342 -0.02861 -0.02161 -0.04948 -0.09679 D37 -2.47233 -0.00029 0.02382 -0.00593 0.01796 -2.45436 D38 1.71066 0.00007 0.02360 -0.01048 0.01312 1.72378 D39 -0.44196 -0.00009 0.02991 -0.02410 0.00582 -0.43614 D40 -0.36620 -0.00015 0.02606 -0.00962 0.01663 -0.34957 D41 -2.46640 0.00021 0.02583 -0.01417 0.01179 -2.45461 D42 1.66417 0.00005 0.03215 -0.02779 0.00449 1.66865 D43 1.68277 -0.00047 0.02500 -0.01119 0.01388 1.69664 D44 -0.41744 -0.00011 0.02477 -0.01574 0.00904 -0.40840 D45 -2.57006 -0.00027 0.03108 -0.02936 0.00173 -2.56832 D46 2.78835 0.00041 -0.01582 0.03624 0.02034 2.80869 D47 0.62861 0.00020 -0.01767 0.03878 0.02092 0.64953 D48 -1.40155 0.00049 -0.02144 0.04705 0.02552 -1.37603 D49 0.00201 -0.00011 -0.02640 -0.01741 -0.04356 -0.04154 D50 -2.13134 0.00184 -0.01797 -0.02745 -0.04529 -2.17662 D51 1.99363 0.00086 -0.01758 -0.03128 -0.04874 1.94489 D52 2.12080 -0.00052 -0.02937 -0.00476 -0.03400 2.08680 D53 -0.01255 0.00143 -0.02094 -0.01481 -0.03573 -0.04828 D54 -2.17076 0.00045 -0.02055 -0.01864 -0.03918 -2.20994 D55 -2.03583 -0.00081 -0.03509 0.00287 -0.03208 -2.06791 D56 2.11400 0.00114 -0.02666 -0.00718 -0.03381 2.08020 D57 -0.04421 0.00016 -0.02627 -0.01101 -0.03726 -0.08147 D58 -1.15750 -0.00057 0.03058 -0.07644 -0.04588 -1.20338 D59 3.10080 -0.00090 0.03178 -0.08516 -0.05339 3.04741 D60 0.98798 -0.00030 0.03183 -0.07825 -0.04638 0.94160 D61 2.44031 0.00500 0.03381 0.04950 0.08323 2.52354 D62 0.36979 0.00006 0.01723 0.04345 0.06057 0.43036 D63 -1.72876 0.00021 0.02627 0.03288 0.05899 -1.66977 D64 -1.73350 0.00624 0.03587 0.05751 0.09343 -1.64007 D65 2.47917 0.00130 0.01929 0.05146 0.07077 2.54994 D66 0.38062 0.00145 0.02832 0.04090 0.06919 0.44980 D67 0.43959 0.00413 0.02183 0.07547 0.09739 0.53698 D68 -1.63092 -0.00081 0.00524 0.06942 0.07473 -1.55619 D69 2.55371 -0.00066 0.01428 0.05886 0.07314 2.62685 D70 2.74285 0.00159 0.03112 0.07634 0.10737 2.85022 D71 0.71798 0.00205 0.02871 0.08448 0.11312 0.83110 D72 -1.41594 0.00347 0.03851 0.06805 0.10670 -1.30923 D73 -1.89110 -0.00192 0.03738 -0.07586 -0.03831 -1.92941 D74 1.22323 -0.00191 0.03115 -0.05549 -0.02413 1.19910 D75 0.18203 -0.00137 0.04005 -0.07228 -0.03219 0.14984 D76 -2.98682 -0.00136 0.03382 -0.05191 -0.01801 -3.00483 D77 2.27064 0.00157 0.05045 -0.07504 -0.02487 2.24577 D78 -0.89822 0.00158 0.04423 -0.05467 -0.01069 -0.90890 D79 -0.62872 -0.00102 0.00051 -0.05433 -0.05399 -0.68271 D80 -2.80759 0.00438 0.00632 -0.05839 -0.05215 -2.85973 D81 1.43320 0.00064 -0.01029 -0.03979 -0.05038 1.38282 Item Value Threshold Converged? Maximum Force 0.013160 0.002500 NO RMS Force 0.002334 0.001667 NO Maximum Displacement 0.400568 0.010000 NO RMS Displacement 0.081730 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361378 0.000000 3 C 6.067792 4.760726 0.000000 4 C 1.436819 2.379041 7.084362 0.000000 5 C 2.797262 2.434210 5.958481 2.323533 0.000000 6 C 5.401570 4.040684 1.513138 6.186605 4.724121 7 C 5.739642 4.450245 2.575436 6.316344 4.598828 8 C 4.728965 3.574851 3.734405 5.043588 3.163198 9 C 3.737140 2.493328 3.596328 4.167085 2.460946 10 N 2.419524 3.625533 8.378732 1.360800 3.544781 11 N 2.434987 2.779655 7.045061 1.325226 1.360145 12 N 2.363401 1.360547 4.657194 2.694947 1.431076 13 O 6.355303 5.112160 1.415865 7.447890 6.514998 14 O 6.997731 5.718874 3.402589 7.434774 5.478757 15 O 5.592529 4.580240 4.874498 5.583155 3.397299 16 O 4.028243 3.528287 6.219263 3.474799 1.236507 17 O 4.021959 2.664581 2.404544 4.849893 3.643182 18 H 1.088688 2.138319 6.473170 2.219282 3.885358 19 H 2.170466 1.086789 3.959645 3.406884 3.383106 20 H 7.068994 5.752574 1.105648 8.031927 6.750349 21 H 5.658325 4.438736 1.103017 6.769376 5.902334 22 H 6.039181 4.693578 2.149133 6.713754 5.085473 23 H 5.940125 4.713068 2.611392 6.622950 5.143338 24 H 4.399577 3.394023 4.123938 4.738161 3.183449 25 H 4.338141 3.213229 4.140455 4.554435 2.629787 26 H 3.329030 4.418180 9.116903 2.042441 3.806486 27 H 2.643328 3.983345 8.709750 2.083926 4.394578 28 H 6.952881 5.771055 1.951406 8.132989 7.349768 29 H 7.652061 6.339561 3.213533 8.205787 6.344653 30 H 5.143283 4.294937 5.499088 4.919244 2.662524 6 7 8 9 10 6 C 0.000000 7 C 1.552372 0.000000 8 C 2.453668 1.562599 0.000000 9 C 2.272449 2.435215 1.562706 0.000000 10 N 7.532771 7.659915 6.366624 5.525987 0.000000 11 N 5.924893 5.867337 4.441323 3.705683 2.286268 12 N 3.563505 3.720299 2.571593 1.476132 4.055245 13 O 2.384760 3.790332 4.776266 4.230754 8.690810 14 O 2.473785 1.411021 2.453641 3.439771 8.777270 15 O 3.495586 2.456673 1.392017 2.475192 6.839026 16 O 4.829905 4.451960 2.957624 2.660375 4.579797 17 O 1.432108 2.384450 2.381200 1.406402 6.179330 18 H 6.030147 6.477300 5.612527 4.629001 2.707186 19 H 3.529804 4.183458 3.690026 2.635074 4.571350 20 H 2.128030 2.719389 4.156437 4.347254 9.343209 21 H 2.137987 2.854977 3.822230 3.756767 8.010906 22 H 1.100050 2.159631 2.987739 2.679406 8.059414 23 H 2.178824 1.101789 2.179180 3.161126 7.923920 24 H 3.117146 2.174058 1.103931 2.174030 5.996814 25 H 2.704385 2.963416 2.178259 1.099384 5.869108 26 H 8.162065 8.191812 6.803142 6.038546 1.013404 27 H 8.007944 8.240232 7.045127 6.149317 1.010548 28 H 3.228037 4.507630 5.576056 5.106975 9.335102 29 H 2.700176 1.937799 3.285830 4.170838 9.554988 30 H 4.073353 3.256344 1.891051 2.494506 6.116629 11 12 13 14 15 11 N 0.000000 12 N 2.392399 0.000000 13 O 7.514998 5.170433 0.000000 14 O 6.812022 4.819905 4.506265 0.000000 15 O 4.687360 3.353367 5.873756 2.601368 0.000000 16 O 2.295707 2.286577 6.875519 5.043403 2.671062 17 O 4.715661 2.332054 2.892165 3.548961 3.557427 18 H 3.416770 3.356596 6.652560 7.797628 6.576946 19 H 3.862401 2.068936 4.223428 5.518991 4.892922 20 H 7.905091 5.531066 2.094193 3.156916 5.138317 21 H 6.874060 4.558848 2.099028 3.932700 5.107834 22 H 6.332679 4.066040 2.567114 2.500177 3.684999 23 H 6.309912 4.208543 3.996614 2.074905 3.166180 24 H 4.272174 2.632439 5.254295 3.209460 2.073799 25 H 3.898628 2.077987 4.583203 3.592031 2.535290 26 H 2.448112 4.609737 9.464162 9.215588 7.087324 27 H 3.221431 4.679733 8.939050 9.431465 7.643581 28 H 8.298056 5.969831 0.968409 5.205825 6.716888 29 H 7.665418 5.567118 4.303002 0.969565 3.564501 30 H 3.896431 2.987525 6.390070 3.547672 0.985093 16 17 18 19 20 16 O 0.000000 17 O 4.040482 0.000000 18 H 5.115803 4.665699 0.000000 19 H 4.352817 2.212003 2.540788 0.000000 20 H 6.865101 3.336626 7.502134 4.999047 0.000000 21 H 6.304813 2.587284 5.952139 3.564322 1.780392 22 H 5.033342 2.077428 6.721663 4.270507 2.528212 23 H 5.117244 2.930609 6.565757 4.343359 2.617070 24 H 3.187895 2.861101 5.215318 3.554456 4.567880 25 H 2.523529 2.079830 5.279732 3.451859 4.821149 26 H 4.650177 6.846931 3.714283 5.425504 10.050441 27 H 5.497207 6.622718 2.505148 4.781843 9.710270 28 H 7.763021 3.738350 7.129814 4.798883 2.359278 29 H 5.978904 3.996461 8.377789 5.997453 2.668593 30 H 1.757827 3.806383 6.184569 4.813012 5.899893 21 22 23 24 25 21 H 0.000000 22 H 3.051332 0.000000 23 H 2.526534 3.012683 0.000000 24 H 3.909569 3.875843 2.255158 0.000000 25 H 4.531941 2.656727 3.897512 3.028657 0.000000 26 H 8.803776 8.623990 8.511986 6.468029 6.263971 27 H 8.268298 8.581549 8.433412 6.629902 6.560187 28 H 2.340920 3.476447 4.529905 5.952554 5.526516 29 H 3.811082 2.691615 2.275003 3.938805 4.362362 30 H 5.681295 4.249624 3.952340 2.372754 2.433093 26 27 28 29 30 26 H 0.000000 27 H 1.747743 0.000000 28 H 10.154889 9.507217 0.000000 29 H 10.045216 10.158169 4.876662 0.000000 30 H 6.274633 6.978692 7.264640 4.513018 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717832 -1.636777 0.460740 2 6 0 -1.404884 -1.343209 0.252569 3 6 0 3.348092 -1.607945 0.312972 4 6 0 -3.662154 -0.598420 0.153301 5 6 0 -1.997478 0.927933 -0.392507 6 6 0 2.510645 -0.476084 -0.241247 7 6 0 2.478861 0.792396 0.653073 8 6 0 0.999229 1.285150 0.555099 9 6 0 0.371027 0.261841 -0.445026 10 7 0 -4.995399 -0.841124 0.277107 11 7 0 -3.313705 0.610584 -0.262771 12 7 0 -1.033284 -0.108072 -0.180370 13 8 0 3.458176 -2.622394 -0.668583 14 8 0 3.377001 1.793412 0.226119 15 8 0 0.908308 2.608140 0.131849 16 8 0 -1.578849 2.057471 -0.671510 17 8 0 1.150207 -0.906203 -0.364298 18 1 0 -3.025780 -2.617384 0.819655 19 1 0 -0.586610 -2.043107 0.399819 20 1 0 4.336114 -1.192809 0.584874 21 1 0 2.876371 -1.973009 1.240794 22 1 0 2.894478 -0.181479 -1.229169 23 1 0 2.683293 0.504529 1.696758 24 1 0 0.523772 1.135119 1.540034 25 1 0 0.397414 0.697302 -1.454146 26 1 0 -5.638853 -0.103191 0.015553 27 1 0 -5.357898 -1.751267 0.524980 28 1 0 3.977540 -3.351010 -0.298182 29 1 0 4.275739 1.467858 0.388419 30 1 0 -0.030633 2.706009 -0.149611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8568613 0.2833525 0.2224418 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1294.5728925187 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.118759487 A.U. after 16 cycles Convg = 0.6555D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013896157 RMS 0.001987091 Step number 6 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.22D-01 RLast= 3.93D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00236 0.00297 0.00942 0.01087 0.01383 Eigenvalues --- 0.01415 0.01629 0.02084 0.02409 0.02611 Eigenvalues --- 0.02647 0.02662 0.02880 0.02892 0.02968 Eigenvalues --- 0.03096 0.03239 0.03298 0.03984 0.04237 Eigenvalues --- 0.05131 0.05161 0.05224 0.05453 0.05882 Eigenvalues --- 0.05909 0.06079 0.06117 0.06294 0.07876 Eigenvalues --- 0.08649 0.10785 0.11113 0.13676 0.13795 Eigenvalues --- 0.15794 0.15989 0.15999 0.16000 0.16006 Eigenvalues --- 0.16019 0.16124 0.16676 0.18079 0.19960 Eigenvalues --- 0.20155 0.22139 0.22527 0.24664 0.24982 Eigenvalues --- 0.25040 0.25746 0.26458 0.27553 0.28288 Eigenvalues --- 0.28824 0.33820 0.34151 0.34248 0.34315 Eigenvalues --- 0.34559 0.34611 0.36753 0.38545 0.38997 Eigenvalues --- 0.41289 0.41635 0.41918 0.47149 0.48514 Eigenvalues --- 0.49942 0.51269 0.51295 0.51854 0.52401 Eigenvalues --- 0.54002 0.55914 0.58384 0.61122 0.61176 Eigenvalues --- 0.67032 0.69525 0.78015 0.963391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.772 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.63008 0.36992 Cosine: 0.772 > 0.500 Length: 1.296 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04882440 RMS(Int)= 0.00068726 Iteration 2 RMS(Cart)= 0.00119150 RMS(Int)= 0.00010698 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00010698 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57263 -0.00045 -0.00011 -0.00051 -0.00057 2.57206 R2 2.71519 -0.00471 -0.00047 -0.00482 -0.00526 2.70993 R3 2.05732 -0.00379 -0.00161 -0.00434 -0.00595 2.05138 R4 2.57106 -0.00164 0.00047 -0.00183 -0.00135 2.56971 R5 2.05373 -0.00310 -0.00147 -0.00389 -0.00536 2.04837 R6 2.85942 0.00092 0.00024 0.00240 0.00264 2.86205 R7 2.67560 0.00000 0.00108 -0.00080 0.00028 2.67588 R8 2.08937 -0.00040 -0.00033 -0.00058 -0.00092 2.08846 R9 2.08440 -0.00044 -0.00029 -0.00067 -0.00096 2.08344 R10 2.57154 -0.00363 -0.00109 -0.00309 -0.00418 2.56736 R11 2.50431 -0.00145 -0.00041 -0.00091 -0.00134 2.50298 R12 2.57030 -0.00229 0.00022 -0.00181 -0.00164 2.56866 R13 2.70434 0.00085 -0.00229 -0.00104 -0.00337 2.70097 R14 2.33666 -0.00353 0.00009 -0.00201 -0.00192 2.33474 R15 2.93356 -0.00063 -0.00027 -0.00300 -0.00331 2.93025 R16 2.70629 0.00053 -0.00014 -0.00115 -0.00129 2.70500 R17 2.07879 -0.00009 -0.00008 -0.00016 -0.00024 2.07855 R18 2.95288 -0.00046 -0.00278 0.00182 -0.00102 2.95186 R19 2.66644 0.00015 0.00144 -0.00053 0.00091 2.66735 R20 2.08208 -0.00017 -0.00023 -0.00023 -0.00046 2.08161 R21 2.95309 -0.00002 0.00020 -0.00329 -0.00309 2.95000 R22 2.63053 0.00019 0.00052 0.00305 0.00357 2.63410 R23 2.08613 -0.00013 -0.00025 -0.00045 -0.00070 2.08543 R24 2.78949 0.00137 -0.00188 -0.00060 -0.00248 2.78701 R25 2.65771 0.00173 0.00205 0.00370 0.00585 2.66357 R26 2.07753 -0.00034 -0.00066 -0.00008 -0.00074 2.07680 R27 1.91506 -0.00360 -0.00103 -0.00357 -0.00460 1.91046 R28 1.90966 -0.00353 -0.00080 -0.00365 -0.00445 1.90520 R29 1.83003 0.00059 0.00007 0.00086 0.00093 1.83095 R30 1.83221 0.00028 0.00018 0.00033 0.00051 1.83273 R31 1.86156 -0.00259 -0.00079 -0.00289 -0.00368 1.85787 A1 2.03230 0.00011 -0.00049 0.00105 0.00066 2.03296 A2 2.11466 0.00010 -0.00019 -0.00001 -0.00024 2.11441 A3 2.13598 -0.00022 0.00056 -0.00088 -0.00037 2.13561 A4 2.10346 0.00243 0.00166 0.00215 0.00388 2.10734 A5 2.17311 -0.00264 -0.00260 -0.00706 -0.00970 2.16341 A6 2.00657 0.00021 0.00091 0.00489 0.00576 2.01234 A7 1.90187 0.00082 -0.00020 0.00236 0.00216 1.90403 A8 1.87946 0.00034 0.00111 0.00207 0.00318 1.88264 A9 1.89545 0.00005 0.00030 0.00062 0.00092 1.89636 A10 1.94983 -0.00060 -0.00052 -0.00233 -0.00285 1.94698 A11 1.95979 -0.00067 -0.00122 -0.00312 -0.00434 1.95546 A12 1.87504 0.00011 0.00065 0.00064 0.00129 1.87633 A13 2.08928 0.00078 0.00067 0.00141 0.00207 2.09135 A14 2.15756 -0.00143 -0.00191 -0.00254 -0.00443 2.15313 A15 2.03632 0.00065 0.00125 0.00114 0.00238 2.03870 A16 2.05890 -0.00007 -0.00028 -0.00008 0.00016 2.05906 A17 2.16794 -0.00543 -0.00497 -0.00070 -0.00501 2.16293 A18 2.05630 0.00553 0.00378 0.00042 0.00486 2.06115 A19 1.99495 0.00003 -0.00060 0.00152 0.00095 1.99590 A20 1.90982 0.00011 -0.00035 0.00118 0.00089 1.91071 A21 1.91363 -0.00031 -0.00127 0.00019 -0.00110 1.91253 A22 1.84987 -0.00021 0.00186 -0.00648 -0.00471 1.84516 A23 1.88146 0.00042 0.00070 0.00379 0.00450 1.88595 A24 1.91212 -0.00004 -0.00024 -0.00042 -0.00065 1.91146 A25 1.81413 -0.00007 -0.00102 -0.00003 -0.00124 1.81289 A26 1.97397 0.00014 -0.00252 -0.00159 -0.00410 1.96987 A27 1.90543 0.00000 0.00290 0.00464 0.00763 1.91307 A28 1.93910 -0.00001 0.00017 -0.00181 -0.00154 1.93756 A29 1.89386 0.00020 0.00323 -0.00016 0.00309 1.89696 A30 1.93251 -0.00024 -0.00238 -0.00087 -0.00328 1.92923 A31 1.78675 0.00127 0.00495 0.00315 0.00795 1.79471 A32 1.96126 -0.00287 -0.00544 -0.00533 -0.01076 1.95050 A33 1.88497 -0.00007 0.00316 0.00307 0.00633 1.89130 A34 1.98396 0.00165 -0.00072 0.00005 -0.00057 1.98339 A35 1.88481 -0.00132 -0.00143 -0.00532 -0.00676 1.87805 A36 1.95230 0.00128 0.00009 0.00430 0.00436 1.95666 A37 2.01727 0.00360 0.00449 -0.00699 -0.00246 2.01482 A38 1.85917 -0.00153 0.00153 -0.00253 -0.00106 1.85811 A39 1.89486 -0.00072 -0.00167 -0.00048 -0.00211 1.89275 A40 1.88457 -0.00275 -0.00964 0.00445 -0.00525 1.87932 A41 1.86154 0.00123 0.00555 0.00470 0.01028 1.87182 A42 1.94803 0.00017 -0.00046 0.00092 0.00049 1.94852 A43 2.05865 0.00041 0.00114 0.00078 0.00194 2.06059 A44 2.13460 -0.00048 -0.00045 -0.00160 -0.00202 2.13257 A45 2.08445 0.00004 -0.00002 -0.00021 -0.00021 2.08425 A46 2.09122 0.00223 0.00090 0.00417 0.00500 2.09622 A47 2.11806 -0.00327 -0.00276 -0.00127 -0.00406 2.11400 A48 2.14645 -0.01062 -0.00727 -0.00577 -0.01303 2.13342 A49 2.01859 0.01390 0.00993 0.00722 0.01717 2.03576 A50 1.89190 -0.00079 -0.00071 -0.00295 -0.00366 1.88824 A51 1.87671 0.00005 -0.00119 0.00086 -0.00033 1.87638 A52 1.81683 0.00227 -0.00427 0.01873 0.01445 1.83128 A53 1.85646 0.00063 0.00398 0.00320 0.00721 1.86366 D1 0.03796 -0.00009 0.00364 -0.01283 -0.00920 0.02876 D2 -3.09343 0.00013 0.00609 -0.01012 -0.00414 -3.09757 D3 -3.12726 -0.00020 -0.00087 -0.00571 -0.00655 -3.13381 D4 0.02453 0.00002 0.00159 -0.00301 -0.00148 0.02305 D5 3.08822 0.00038 -0.00537 0.01731 0.01196 3.10018 D6 -0.04501 0.00008 -0.00890 0.01493 0.00609 -0.03893 D7 -0.02943 0.00049 -0.00078 0.01009 0.00927 -0.02016 D8 3.12052 0.00019 -0.00432 0.00771 0.00340 3.12392 D9 0.03206 0.00006 0.01303 -0.01177 0.00121 0.03327 D10 -3.12334 0.00087 0.00768 0.00464 0.01207 -3.11127 D11 -3.11880 -0.00015 0.01076 -0.01430 -0.00353 -3.12233 D12 0.00898 0.00066 0.00541 0.00212 0.00734 0.01632 D13 -2.99505 -0.00029 -0.00458 -0.01322 -0.01782 -3.01287 D14 1.21700 -0.00012 -0.00631 -0.00678 -0.01307 1.20393 D15 -0.88055 0.00005 -0.00502 -0.00712 -0.01214 -0.89269 D16 -0.87707 -0.00034 -0.00466 -0.01342 -0.01810 -0.89517 D17 -2.94821 -0.00017 -0.00639 -0.00698 -0.01335 -2.96156 D18 1.23743 -0.00000 -0.00511 -0.00732 -0.01242 1.22500 D19 1.14830 -0.00002 -0.00314 -0.01125 -0.01441 1.13389 D20 -0.92284 0.00015 -0.00488 -0.00481 -0.00966 -0.93251 D21 -3.02039 0.00032 -0.00359 -0.00515 -0.00874 -3.02913 D22 -3.11855 0.00019 -0.00150 0.00482 0.00332 -3.11523 D23 1.09013 -0.00039 -0.00243 0.00217 -0.00025 1.08987 D24 -1.01789 0.00038 -0.00203 0.00520 0.00316 -1.01473 D25 -3.09685 -0.00001 -0.01429 0.00992 -0.00436 -3.10121 D26 -0.06834 -0.00025 -0.00667 -0.00068 -0.00734 -0.07568 D27 0.03696 0.00026 -0.01100 0.01212 0.00111 0.03806 D28 3.06546 0.00002 -0.00338 0.00152 -0.00187 3.06359 D29 -0.02301 -0.00009 -0.00340 0.00935 0.00586 -0.01714 D30 3.12671 -0.00038 -0.00684 0.00704 0.00015 3.12686 D31 0.09245 0.00016 0.01998 -0.03367 -0.01374 0.07871 D32 -3.03836 -0.00197 -0.02030 0.00634 -0.01442 -3.05278 D33 -0.09956 0.00005 -0.02508 0.03603 0.01092 -0.08864 D34 3.05488 -0.00053 -0.01985 0.02084 0.00085 3.05574 D35 3.03196 0.00198 0.01307 -0.00139 0.01150 3.04345 D36 -0.09679 0.00140 0.01830 -0.01657 0.00143 -0.09535 D37 -2.45436 -0.00026 -0.00664 -0.02464 -0.03126 -2.48562 D38 1.72378 -0.00027 -0.00485 -0.02156 -0.02639 1.69739 D39 -0.43614 -0.00007 -0.00215 -0.02278 -0.02494 -0.46108 D40 -0.34957 -0.00025 -0.00615 -0.02675 -0.03283 -0.38240 D41 -2.45461 -0.00027 -0.00436 -0.02367 -0.02797 -2.48258 D42 1.66865 -0.00006 -0.00166 -0.02489 -0.02651 1.64214 D43 1.69664 -0.00019 -0.00513 -0.02868 -0.03380 1.66284 D44 -0.40840 -0.00021 -0.00334 -0.02560 -0.02894 -0.43734 D45 -2.56832 -0.00000 -0.00064 -0.02682 -0.02748 -2.59580 D46 2.80869 0.00024 -0.00752 0.01381 0.00629 2.81498 D47 0.64953 0.00027 -0.00774 0.01527 0.00751 0.65704 D48 -1.37603 -0.00010 -0.00944 0.01451 0.00509 -1.37093 D49 -0.04154 0.00023 0.01611 0.02774 0.04394 0.00239 D50 -2.17662 -0.00105 0.01675 0.02848 0.04528 -2.13134 D51 1.94489 -0.00070 0.01803 0.02439 0.04245 1.98735 D52 2.08680 0.00035 0.01258 0.02485 0.03747 2.12427 D53 -0.04828 -0.00093 0.01322 0.02559 0.03881 -0.00946 D54 -2.20994 -0.00059 0.01449 0.02150 0.03598 -2.17396 D55 -2.06791 0.00018 0.01187 0.02252 0.03445 -2.03346 D56 2.08020 -0.00110 0.01251 0.02326 0.03580 2.11599 D57 -0.08147 -0.00076 0.01378 0.01917 0.03297 -0.04851 D58 -1.20338 -0.00041 0.01697 -0.03567 -0.01878 -1.22215 D59 3.04741 -0.00040 0.01975 -0.03339 -0.01357 3.03385 D60 0.94160 -0.00048 0.01716 -0.03140 -0.01424 0.92736 D61 2.52354 -0.00294 -0.03079 -0.02251 -0.05328 2.47027 D62 0.43036 -0.00057 -0.02241 -0.02201 -0.04436 0.38601 D63 -1.66977 0.00048 -0.02182 -0.02142 -0.04320 -1.71297 D64 -1.64007 -0.00473 -0.03456 -0.02690 -0.06147 -1.70153 D65 2.54994 -0.00236 -0.02618 -0.02640 -0.05255 2.49739 D66 0.44980 -0.00131 -0.02559 -0.02581 -0.05139 0.39841 D67 0.53698 -0.00293 -0.03603 -0.02533 -0.06133 0.47566 D68 -1.55619 -0.00056 -0.02764 -0.02483 -0.05241 -1.60860 D69 2.62685 0.00050 -0.02706 -0.02423 -0.05125 2.57560 D70 2.85022 0.00027 -0.03972 0.04090 0.00112 2.85135 D71 0.83110 -0.00048 -0.04185 0.04048 -0.00132 0.82978 D72 -1.30923 -0.00097 -0.03947 0.04417 0.00471 -1.30452 D73 -1.92941 0.00182 0.01417 0.00258 0.01672 -1.91270 D74 1.19910 0.00247 0.00893 0.01807 0.02698 1.22608 D75 0.14984 0.00016 0.01191 -0.00188 0.01001 0.15985 D76 -3.00483 0.00081 0.00666 0.01362 0.02027 -2.98456 D77 2.24577 -0.00044 0.00920 0.00417 0.01340 2.25917 D78 -0.90890 0.00021 0.00395 0.01966 0.02366 -0.88524 D79 -0.68271 0.00046 0.01997 0.00379 0.02381 -0.65890 D80 -2.85973 -0.00134 0.01929 0.01112 0.03044 -2.82929 D81 1.38282 -0.00125 0.01864 0.00217 0.02088 1.40370 Item Value Threshold Converged? Maximum Force 0.013896 0.002500 NO RMS Force 0.001987 0.001667 NO Maximum Displacement 0.200573 0.010000 NO RMS Displacement 0.048861 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361076 0.000000 3 C 6.014956 4.717167 0.000000 4 C 1.434033 2.376883 7.050937 0.000000 5 C 2.795148 2.429247 5.965814 2.325524 0.000000 6 C 5.368764 4.008585 1.514534 6.172898 4.739259 7 C 5.692355 4.398795 2.575914 6.296224 4.618015 8 C 4.720246 3.555117 3.744429 5.052557 3.188361 9 C 3.731011 2.482692 3.605696 4.170110 2.471505 10 N 2.416653 3.622548 8.336145 1.358590 3.544572 11 N 2.429004 2.772009 7.032684 1.324520 1.359276 12 N 2.365134 1.359834 4.649454 2.698276 1.429293 13 O 6.303182 5.074588 1.416013 7.408912 6.511495 14 O 6.976077 5.689692 3.386271 7.448798 5.532827 15 O 5.633079 4.595975 4.858518 5.654568 3.476659 16 O 4.026269 3.526207 6.261457 3.473536 1.235490 17 O 3.997869 2.642686 2.405909 4.835405 3.646261 18 H 1.085541 2.135265 6.398091 2.213895 3.880248 19 H 2.162299 1.083953 3.902566 3.398938 3.379067 20 H 7.018205 5.709914 1.105164 8.005093 6.768695 21 H 5.592774 4.386508 1.102508 6.723715 5.905871 22 H 6.025761 4.678919 2.149459 6.718294 5.108028 23 H 5.846925 4.622460 2.625413 6.557226 5.131361 24 H 4.372727 3.363359 4.169060 4.712570 3.163907 25 H 4.344875 3.215476 4.156901 4.570625 2.645202 26 H 3.324292 4.413711 9.083779 2.039639 3.806748 27 H 2.639146 3.979193 8.650868 2.078818 4.391512 28 H 6.889536 5.726817 1.949450 8.082824 7.342075 29 H 7.612693 6.297822 3.196038 8.203815 6.391480 30 H 5.234759 4.355634 5.498215 5.038712 2.776061 6 7 8 9 10 6 C 0.000000 7 C 1.550619 0.000000 8 C 2.450672 1.562060 0.000000 9 C 2.280486 2.441287 1.561074 0.000000 10 N 7.514390 7.634905 6.373886 5.527165 0.000000 11 N 5.927123 5.870722 4.459929 3.711511 2.285454 12 N 3.559988 3.705266 2.567112 1.474820 4.056501 13 O 2.387866 3.792759 4.778645 4.233217 8.642539 14 O 2.469343 1.411501 2.452278 3.463071 8.788915 15 O 3.466878 2.448893 1.393906 2.474878 6.915442 16 O 4.875278 4.517132 3.013180 2.684598 4.574842 17 O 1.431424 2.378264 2.381320 1.409500 6.161028 18 H 5.980755 6.411014 5.594481 4.615955 2.703570 19 H 3.485397 4.113989 3.660515 2.623460 4.561425 20 H 2.131266 2.731120 4.172918 4.361702 9.306780 21 H 2.139505 2.849779 3.843614 3.770067 7.952924 22 H 1.099922 2.161382 2.969818 2.684421 8.062248 23 H 2.182744 1.101543 2.180840 3.152520 7.848814 24 H 3.137542 2.178079 1.103561 2.167220 5.967025 25 H 2.724021 2.990752 2.174958 1.098993 5.885479 26 H 8.152638 8.180010 6.817454 6.042919 1.010970 27 H 7.977030 8.199764 7.044038 6.144962 1.008191 28 H 3.229667 4.507636 5.580726 5.109347 9.272595 29 H 2.703815 1.938194 3.284282 4.195125 9.547981 30 H 4.058015 3.256363 1.901430 2.506065 6.242009 11 12 13 14 15 11 N 0.000000 12 N 2.390235 0.000000 13 O 7.493235 5.160901 0.000000 14 O 6.854777 4.829677 4.501972 0.000000 15 O 4.772456 3.380794 5.845948 2.585001 0.000000 16 O 2.291004 2.287477 6.899411 5.147943 2.785307 17 O 4.708297 2.328996 2.888445 3.550828 3.544786 18 H 3.408786 3.354528 6.580123 7.752949 6.606997 19 H 3.852627 2.069752 4.181576 5.465451 4.886401 20 H 7.903375 5.527728 2.091962 3.139934 5.125042 21 H 6.852535 4.548847 2.095771 3.908729 5.113577 22 H 6.349317 4.071219 2.574860 2.504922 3.626906 23 H 6.273600 4.163788 4.008640 2.072832 3.174732 24 H 4.245007 2.604242 5.290636 3.199261 2.078148 25 H 3.916007 2.084233 4.590523 3.648592 2.520577 26 H 2.449120 4.610410 9.422884 9.245725 7.176462 27 H 3.217431 4.678777 8.876086 9.424647 7.709510 28 H 8.268242 5.956946 0.968900 5.194823 6.692844 29 H 7.696709 5.570982 4.307023 0.969836 3.549122 30 H 4.022470 3.047670 6.375195 3.535879 0.983143 16 17 18 19 20 16 O 0.000000 17 O 4.062138 0.000000 18 H 5.111022 4.631459 0.000000 19 H 4.354676 2.187821 2.528245 0.000000 20 H 6.923983 3.339710 7.425999 4.939587 0.000000 21 H 6.346400 2.593989 5.861325 3.495585 1.780431 22 H 5.078316 2.076270 6.693723 4.246844 2.525804 23 H 5.160026 2.916625 6.450271 4.235576 2.656365 24 H 3.190777 2.881784 5.187186 3.530325 4.619547 25 H 2.542590 2.082562 5.279808 3.453168 4.844893 26 H 4.644492 6.832547 3.708265 5.414965 10.026142 27 H 5.490057 6.596663 2.501817 4.769538 9.654889 28 H 7.785762 3.734961 7.042797 4.750526 2.354096 29 H 6.079766 4.000440 8.310998 5.930337 2.647496 30 H 1.891197 3.811542 6.269449 4.851071 5.897999 21 22 23 24 25 21 H 0.000000 22 H 3.052080 0.000000 23 H 2.525615 3.023005 0.000000 24 H 3.971137 3.877587 2.263241 0.000000 25 H 4.549348 2.676814 3.910480 3.012253 0.000000 26 H 8.755130 8.635714 8.450802 6.438032 6.284004 27 H 8.192180 8.573658 8.340096 6.598082 6.571560 28 H 2.333383 3.483050 4.540626 5.994374 5.533722 29 H 3.773852 2.719264 2.267511 3.929118 4.425673 30 H 5.707304 4.199463 3.965257 2.385441 2.407845 26 27 28 29 30 26 H 0.000000 27 H 1.743499 0.000000 28 H 10.099667 9.427560 0.000000 29 H 10.058283 10.129762 4.869735 0.000000 30 H 6.408012 7.096881 7.254972 4.502039 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693110 -1.627940 0.471783 2 6 0 -1.386685 -1.311718 0.257814 3 6 0 3.319247 -1.634938 0.295147 4 6 0 -3.655451 -0.608452 0.170127 5 6 0 -2.017110 0.939485 -0.402407 6 6 0 2.502321 -0.478071 -0.241606 7 6 0 2.467605 0.764629 0.685169 8 6 0 1.007933 1.300990 0.537844 9 6 0 0.366850 0.290479 -0.464568 10 7 0 -4.981483 -0.867546 0.312519 11 7 0 -3.325444 0.602588 -0.252756 12 7 0 -1.034404 -0.075575 -0.186029 13 8 0 3.417284 -2.634987 -0.702542 14 8 0 3.408572 1.750087 0.316674 15 8 0 0.985254 2.621386 0.091734 16 8 0 -1.626879 2.072272 -0.703985 17 8 0 1.138903 -0.886638 -0.393723 18 1 0 -2.981157 -2.610321 0.832829 19 1 0 -0.564403 -2.002041 0.407018 20 1 0 4.313835 -1.245109 0.578372 21 1 0 2.837129 -2.011474 1.212375 22 1 0 2.903134 -0.164962 -1.216869 23 1 0 2.624842 0.451501 1.729499 24 1 0 0.494028 1.181168 1.507066 25 1 0 0.394270 0.733283 -1.470033 26 1 0 -5.637846 -0.141774 0.058547 27 1 0 -5.326178 -1.780690 0.565109 28 1 0 3.921149 -3.377802 -0.337698 29 1 0 4.290622 1.401631 0.519525 30 1 0 0.065218 2.766565 -0.222953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8496017 0.2834742 0.2227268 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1293.7329083021 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.119512260 A.U. after 12 cycles Convg = 0.6322D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002798670 RMS 0.000700395 Step number 7 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.11D-01 RLast= 2.37D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00236 0.00264 0.00937 0.01028 0.01383 Eigenvalues --- 0.01424 0.01591 0.02074 0.02412 0.02565 Eigenvalues --- 0.02613 0.02654 0.02844 0.02896 0.02990 Eigenvalues --- 0.03148 0.03291 0.03691 0.03939 0.04232 Eigenvalues --- 0.05139 0.05151 0.05229 0.05471 0.05883 Eigenvalues --- 0.05905 0.06046 0.06133 0.06353 0.07857 Eigenvalues --- 0.08494 0.10835 0.11154 0.13689 0.13781 Eigenvalues --- 0.15073 0.15977 0.15993 0.15999 0.16005 Eigenvalues --- 0.16021 0.16035 0.17261 0.18326 0.19945 Eigenvalues --- 0.20373 0.22082 0.22514 0.24259 0.24918 Eigenvalues --- 0.24997 0.25740 0.26375 0.27354 0.27851 Eigenvalues --- 0.28766 0.33728 0.34148 0.34185 0.34310 Eigenvalues --- 0.34539 0.34593 0.35775 0.38562 0.38959 Eigenvalues --- 0.41369 0.41911 0.42260 0.47500 0.48511 Eigenvalues --- 0.49583 0.51141 0.51275 0.51479 0.52358 Eigenvalues --- 0.54987 0.55828 0.60938 0.61119 0.66016 Eigenvalues --- 0.67486 0.70333 0.77463 0.956551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.76520 0.07784 0.04433 0.13917 -0.00090 DIIS coeff's: -0.03995 0.01431 Cosine: 0.891 > 0.560 Length: 0.927 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02632700 RMS(Int)= 0.00030563 Iteration 2 RMS(Cart)= 0.00047322 RMS(Int)= 0.00002190 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57206 0.00005 -0.00048 0.00053 0.00006 2.57212 R2 2.70993 -0.00095 -0.00067 -0.00214 -0.00283 2.70710 R3 2.05138 -0.00157 -0.00258 -0.00055 -0.00313 2.04825 R4 2.56971 -0.00105 0.00027 -0.00247 -0.00219 2.56753 R5 2.04837 -0.00145 -0.00260 -0.00003 -0.00264 2.04574 R6 2.86205 -0.00004 0.00032 -0.00016 0.00016 2.86221 R7 2.67588 0.00022 0.00114 -0.00100 0.00014 2.67602 R8 2.08846 -0.00015 -0.00041 0.00000 -0.00041 2.08805 R9 2.08344 -0.00008 -0.00029 0.00001 -0.00028 2.08315 R10 2.56736 -0.00138 -0.00216 0.00019 -0.00197 2.56540 R11 2.50298 -0.00012 -0.00098 0.00085 -0.00014 2.50284 R12 2.56866 -0.00074 -0.00019 -0.00117 -0.00137 2.56729 R13 2.70097 -0.00143 -0.00414 0.00354 -0.00059 2.70038 R14 2.33474 -0.00086 -0.00038 -0.00114 -0.00152 2.33322 R15 2.93025 0.00011 0.00087 -0.00260 -0.00173 2.92851 R16 2.70500 0.00012 0.00026 -0.00024 0.00004 2.70504 R17 2.07855 -0.00009 -0.00007 -0.00013 -0.00020 2.07835 R18 2.95186 -0.00027 -0.00266 0.00215 -0.00053 2.95133 R19 2.66735 0.00050 0.00166 -0.00101 0.00065 2.66800 R20 2.08161 -0.00020 -0.00027 -0.00019 -0.00045 2.08116 R21 2.95000 -0.00241 -0.00303 -0.00299 -0.00603 2.94398 R22 2.63410 -0.00035 0.00235 -0.00283 -0.00049 2.63361 R23 2.08543 -0.00029 -0.00039 -0.00029 -0.00068 2.08475 R24 2.78701 -0.00280 -0.00425 -0.00001 -0.00427 2.78274 R25 2.66357 0.00048 0.00197 0.00006 0.00205 2.66561 R26 2.07680 -0.00029 -0.00058 -0.00014 -0.00073 2.07607 R27 1.91046 -0.00146 -0.00206 -0.00039 -0.00245 1.90800 R28 1.90520 -0.00138 -0.00181 -0.00062 -0.00243 1.90278 R29 1.83095 0.00012 0.00016 0.00022 0.00038 1.83133 R30 1.83273 -0.00007 0.00022 -0.00036 -0.00014 1.83258 R31 1.85787 -0.00167 -0.00102 -0.00279 -0.00382 1.85405 A1 2.03296 0.00003 0.00001 0.00043 0.00048 2.03344 A2 2.11441 -0.00006 -0.00051 0.00010 -0.00043 2.11398 A3 2.13561 0.00002 0.00049 -0.00053 -0.00006 2.13555 A4 2.10734 -0.00047 -0.00025 0.00007 -0.00012 2.10723 A5 2.16341 -0.00051 -0.00208 -0.00279 -0.00490 2.15851 A6 2.01234 0.00098 0.00232 0.00267 0.00496 2.01729 A7 1.90403 0.00022 -0.00025 0.00139 0.00114 1.90517 A8 1.88264 -0.00008 0.00054 -0.00103 -0.00050 1.88214 A9 1.89636 0.00006 0.00042 0.00020 0.00062 1.89698 A10 1.94698 -0.00012 -0.00061 -0.00071 -0.00132 1.94566 A11 1.95546 -0.00015 -0.00060 -0.00029 -0.00088 1.95457 A12 1.87633 0.00009 0.00056 0.00041 0.00098 1.87730 A13 2.09135 0.00021 0.00015 0.00104 0.00118 2.09254 A14 2.15313 -0.00014 -0.00076 -0.00045 -0.00119 2.15194 A15 2.03870 -0.00007 0.00058 -0.00058 -0.00000 2.03870 A16 2.05906 -0.00023 0.00061 -0.00242 -0.00177 2.05729 A17 2.16293 0.00101 -0.00126 0.00373 0.00244 2.16537 A18 2.06115 -0.00078 0.00046 -0.00114 -0.00071 2.06044 A19 1.99590 0.00014 -0.00061 0.00154 0.00092 1.99682 A20 1.91071 -0.00018 -0.00015 0.00012 -0.00003 1.91068 A21 1.91253 -0.00005 -0.00108 0.00066 -0.00043 1.91210 A22 1.84516 0.00011 0.00274 -0.00493 -0.00219 1.84298 A23 1.88595 -0.00009 -0.00036 0.00122 0.00087 1.88683 A24 1.91146 0.00008 -0.00045 0.00129 0.00085 1.91231 A25 1.81289 -0.00045 -0.00027 -0.00296 -0.00326 1.80963 A26 1.96987 -0.00010 -0.00093 0.00227 0.00136 1.97123 A27 1.91307 0.00035 0.00100 0.00038 0.00137 1.91444 A28 1.93756 0.00037 0.00035 0.00116 0.00152 1.93908 A29 1.89696 0.00003 0.00141 -0.00280 -0.00137 1.89558 A30 1.92923 -0.00020 -0.00137 0.00150 0.00013 1.92936 A31 1.79471 0.00046 0.00183 0.00053 0.00232 1.79702 A32 1.95050 0.00046 0.00095 -0.00204 -0.00111 1.94939 A33 1.89130 0.00041 0.00214 0.00399 0.00615 1.89744 A34 1.98339 -0.00142 -0.00402 -0.00441 -0.00842 1.97497 A35 1.87805 0.00015 0.00113 -0.00260 -0.00139 1.87665 A36 1.95666 0.00003 -0.00159 0.00446 0.00287 1.95953 A37 2.01482 -0.00272 -0.00175 -0.01064 -0.01239 2.00243 A38 1.85811 0.00046 0.00047 0.00142 0.00188 1.85999 A39 1.89275 0.00015 -0.00239 -0.00057 -0.00302 1.88973 A40 1.87932 0.00169 0.00273 0.00373 0.00647 1.88579 A41 1.87182 0.00054 0.00025 0.00319 0.00344 1.87527 A42 1.94852 -0.00012 0.00074 0.00306 0.00382 1.95234 A43 2.06059 0.00018 0.00112 -0.00044 0.00071 2.06130 A44 2.13257 -0.00023 -0.00059 -0.00117 -0.00174 2.13083 A45 2.08425 0.00002 0.00008 -0.00042 -0.00032 2.08392 A46 2.09622 0.00007 -0.00019 0.00232 0.00218 2.09840 A47 2.11400 0.00073 -0.00062 0.00161 0.00109 2.11509 A48 2.13342 0.00181 0.00055 -0.00175 -0.00121 2.13222 A49 2.03576 -0.00253 -0.00007 0.00018 0.00009 2.03585 A50 1.88824 -0.00025 -0.00072 -0.00122 -0.00194 1.88630 A51 1.87638 0.00001 -0.00124 0.00209 0.00086 1.87724 A52 1.83128 -0.00156 -0.00038 -0.00136 -0.00173 1.82954 A53 1.86366 -0.00076 -0.00018 -0.00358 -0.00371 1.85996 D1 0.02876 -0.00010 -0.00010 -0.00567 -0.00578 0.02297 D2 -3.09757 0.00003 0.00087 -0.00218 -0.00132 -3.09889 D3 -3.13381 -0.00017 -0.00059 -0.00584 -0.00644 -3.14025 D4 0.02305 -0.00004 0.00037 -0.00235 -0.00198 0.02107 D5 3.10018 0.00021 -0.00271 0.01575 0.01304 3.11322 D6 -0.03893 -0.00003 -0.00561 0.01057 0.00496 -0.03397 D7 -0.02016 0.00028 -0.00220 0.01591 0.01371 -0.00645 D8 3.12392 0.00004 -0.00509 0.01073 0.00563 3.12954 D9 0.03327 0.00024 0.00886 -0.00887 -0.00002 0.03324 D10 -3.11127 0.00022 0.00097 0.00925 0.01015 -3.10111 D11 -3.12233 0.00011 0.00787 -0.01212 -0.00422 -3.12655 D12 0.01632 0.00009 -0.00001 0.00601 0.00596 0.02228 D13 -3.01287 0.00009 0.00347 0.00365 0.00712 -3.00575 D14 1.20393 -0.00001 0.00048 0.00885 0.00933 1.21326 D15 -0.89269 0.00003 0.00178 0.00679 0.00857 -0.88412 D16 -0.89517 0.00002 0.00292 0.00298 0.00589 -0.88928 D17 -2.96156 -0.00008 -0.00007 0.00818 0.00811 -2.95345 D18 1.22500 -0.00004 0.00123 0.00612 0.00735 1.23235 D19 1.13389 0.00011 0.00409 0.00302 0.00710 1.14099 D20 -0.93251 0.00000 0.00110 0.00822 0.00932 -0.92319 D21 -3.02913 0.00005 0.00240 0.00616 0.00856 -3.02057 D22 -3.11523 -0.00002 -0.00240 0.00600 0.00361 -3.11162 D23 1.08987 0.00002 -0.00253 0.00683 0.00430 1.09417 D24 -1.01473 0.00011 -0.00242 0.00701 0.00459 -1.01014 D25 -3.10121 0.00009 -0.01494 0.02392 0.00900 -3.09221 D26 -0.07568 -0.00020 -0.00738 0.00353 -0.00384 -0.07952 D27 0.03806 0.00031 -0.01219 0.02876 0.01656 0.05463 D28 3.06359 0.00003 -0.00463 0.00838 0.00373 3.06732 D29 -0.01714 0.00005 0.00221 0.00003 0.00222 -0.01493 D30 3.12686 -0.00019 -0.00061 -0.00500 -0.00563 3.12123 D31 0.07871 0.00006 0.00662 -0.01483 -0.00822 0.07049 D32 -3.05278 -0.00080 0.00307 -0.03537 -0.03238 -3.08516 D33 -0.08864 -0.00022 -0.01223 0.01960 0.00736 -0.08128 D34 3.05574 -0.00021 -0.00469 0.00245 -0.00228 3.05346 D35 3.04345 0.00059 -0.00887 0.03895 0.03006 3.07351 D36 -0.09535 0.00061 -0.00133 0.02181 0.02042 -0.07493 D37 -2.48562 -0.00003 0.00978 -0.03381 -0.02403 -2.50965 D38 1.69739 -0.00014 0.01002 -0.03456 -0.02453 1.67286 D39 -0.46108 -0.00007 0.01172 -0.03840 -0.02668 -0.48776 D40 -0.38240 -0.00009 0.01113 -0.03616 -0.02503 -0.40743 D41 -2.48258 -0.00021 0.01138 -0.03690 -0.02553 -2.50811 D42 1.64214 -0.00013 0.01308 -0.04074 -0.02768 1.61446 D43 1.66284 0.00001 0.01185 -0.03659 -0.02474 1.63810 D44 -0.43734 -0.00010 0.01210 -0.03734 -0.02524 -0.46258 D45 -2.59580 -0.00003 0.01380 -0.04118 -0.02739 -2.62320 D46 2.81498 0.00007 -0.00874 0.02207 0.01333 2.82831 D47 0.65704 -0.00006 -0.00961 0.02316 0.01358 0.67062 D48 -1.37093 -0.00005 -0.01044 0.02374 0.01331 -1.35763 D49 0.00239 -0.00019 -0.00928 0.03406 0.02476 0.02715 D50 -2.13134 0.00099 -0.00607 0.04006 0.03398 -2.09736 D51 1.98735 0.00035 -0.00620 0.03295 0.02672 2.01407 D52 2.12427 -0.00038 -0.01038 0.03560 0.02521 2.14949 D53 -0.00946 0.00080 -0.00717 0.04160 0.03444 0.02497 D54 -2.17396 0.00016 -0.00730 0.03449 0.02717 -2.14679 D55 -2.03346 -0.00038 -0.01093 0.03636 0.02543 -2.00803 D56 2.11599 0.00080 -0.00772 0.04236 0.03465 2.15064 D57 -0.04851 0.00016 -0.00785 0.03525 0.02739 -0.02112 D58 -1.22215 -0.00064 0.01891 -0.06475 -0.04585 -1.26800 D59 3.03385 -0.00026 0.01962 -0.06325 -0.04361 2.99023 D60 0.92736 -0.00041 0.01852 -0.06149 -0.04298 0.88438 D61 2.47027 0.00123 0.00709 -0.02265 -0.01557 2.45470 D62 0.38601 0.00042 0.00439 -0.02191 -0.01755 0.36846 D63 -1.71297 0.00023 0.00454 -0.02602 -0.02149 -1.73446 D64 -1.70153 0.00133 0.00724 -0.02710 -0.01986 -1.72139 D65 2.49739 0.00052 0.00454 -0.02637 -0.02183 2.47556 D66 0.39841 0.00033 0.00469 -0.03048 -0.02577 0.37264 D67 0.47566 0.00050 0.00338 -0.02634 -0.02296 0.45270 D68 -1.60860 -0.00031 0.00067 -0.02560 -0.02493 -1.63354 D69 2.57560 -0.00050 0.00082 -0.02971 -0.02887 2.54673 D70 2.85135 -0.00004 -0.01547 0.04061 0.02512 2.87647 D71 0.82978 -0.00001 -0.01578 0.04421 0.02841 0.85820 D72 -1.30452 0.00084 -0.01318 0.04755 0.03440 -1.27013 D73 -1.91270 -0.00088 0.00683 -0.03166 -0.02484 -1.93754 D74 1.22608 -0.00090 -0.00080 -0.01430 -0.01509 1.21098 D75 0.15985 -0.00078 0.00822 -0.03382 -0.02559 0.13426 D76 -2.98456 -0.00080 0.00059 -0.01646 -0.01585 -3.00040 D77 2.25917 0.00029 0.01086 -0.02640 -0.01555 2.24361 D78 -0.88524 0.00028 0.00323 -0.00904 -0.00581 -0.89105 D79 -0.65890 -0.00025 0.00358 -0.00043 0.00314 -0.65576 D80 -2.82929 0.00176 0.00382 0.00931 0.01315 -2.81614 D81 1.40370 0.00014 0.00127 0.00141 0.00274 1.40643 Item Value Threshold Converged? Maximum Force 0.002799 0.002500 NO RMS Force 0.000700 0.001667 YES Maximum Displacement 0.145129 0.010000 NO RMS Displacement 0.026365 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361107 0.000000 3 C 6.026972 4.727996 0.000000 4 C 1.432538 2.375980 7.058677 0.000000 5 C 2.795025 2.428724 5.966473 2.326291 0.000000 6 C 5.370073 4.009897 1.514619 6.171378 4.733591 7 C 5.679168 4.387915 2.575975 6.276983 4.597752 8 C 4.713044 3.549825 3.749651 5.036173 3.163390 9 C 3.727282 2.478867 3.606871 4.166835 2.469383 10 N 2.415280 3.621412 8.344271 1.357549 3.543706 11 N 2.426830 2.769629 7.034778 1.324444 1.358554 12 N 2.364077 1.358676 4.653974 2.697416 1.428982 13 O 6.333557 5.100752 1.416088 7.436356 6.525496 14 O 6.971775 5.687970 3.374777 7.440788 5.526521 15 O 5.630643 4.592333 4.846477 5.646232 3.458303 16 O 4.026538 3.525185 6.256574 3.474877 1.234686 17 O 4.000627 2.645099 2.405971 4.839523 3.650569 18 H 1.083885 2.133650 6.412311 2.211110 3.878563 19 H 2.158360 1.082558 3.922371 3.395065 3.379310 20 H 7.024395 5.715496 1.104948 8.005218 6.761506 21 H 5.602914 4.395982 1.102357 6.729694 5.908351 22 H 6.026006 4.678628 2.149139 6.716511 5.099866 23 H 5.810168 4.590124 2.633688 6.511981 5.089666 24 H 4.361079 3.358153 4.199184 4.678672 3.112445 25 H 4.338524 3.209451 4.157262 4.568394 2.648396 26 H 3.321606 4.411416 9.089489 2.038074 3.805545 27 H 2.636516 3.977054 8.660785 2.075831 4.389302 28 H 6.920678 5.752633 1.948359 8.110584 7.355452 29 H 7.607148 6.297388 3.198633 8.193660 6.386020 30 H 5.235633 4.356209 5.492987 5.034364 2.763063 6 7 8 9 10 6 C 0.000000 7 C 1.549702 0.000000 8 C 2.446598 1.561776 0.000000 9 C 2.278225 2.440826 1.557885 0.000000 10 N 7.512557 7.611810 6.353964 5.523059 0.000000 11 N 5.921764 5.847336 4.435069 3.707658 2.284498 12 N 3.557882 3.691232 2.552437 1.472563 4.054741 13 O 2.388966 3.792699 4.781461 4.236152 8.674332 14 O 2.469953 1.411845 2.453594 3.475809 8.776556 15 O 3.445956 2.447525 1.393649 2.465140 6.904408 16 O 4.864853 4.502204 2.992093 2.681171 4.574617 17 O 1.431447 2.375569 2.381199 1.410582 6.165290 18 H 5.982481 6.399836 5.591110 4.610370 2.701905 19 H 3.495272 4.115626 3.668983 2.624163 4.556786 20 H 2.130809 2.728611 4.173351 4.360399 9.306343 21 H 2.139926 2.853983 3.861445 3.775100 7.957635 22 H 1.099817 2.161159 2.953103 2.675433 8.061761 23 H 2.182770 1.101303 2.179388 3.139387 7.797347 24 H 3.149234 2.182175 1.103203 2.163118 5.927213 25 H 2.725336 2.999436 2.169619 1.098608 5.883639 26 H 8.149019 8.155356 6.794548 6.038329 1.009672 27 H 7.975854 8.177197 7.025987 6.139426 1.006907 28 H 3.229842 4.506619 5.585187 5.111737 9.305226 29 H 2.726480 1.939019 3.283157 4.215561 9.532117 30 H 4.045860 3.255632 1.898575 2.504078 6.234541 11 12 13 14 15 11 N 0.000000 12 N 2.388084 0.000000 13 O 7.513166 5.177608 0.000000 14 O 6.844604 4.828578 4.491798 0.000000 15 O 4.756211 3.369621 5.823529 2.585480 0.000000 16 O 2.291139 2.286048 6.899308 5.146607 2.767342 17 O 4.711903 2.333506 2.895130 3.557463 3.533450 18 H 3.405423 3.351707 6.613001 7.748519 6.607373 19 H 3.849180 2.070793 4.213593 5.473057 4.891340 20 H 7.896917 5.526265 2.090941 3.119257 5.108833 21 H 6.854303 4.553901 2.095109 3.900206 5.121700 22 H 6.343340 4.066902 2.572213 2.512643 3.583095 23 H 6.225049 4.129222 4.015911 2.073033 3.184976 24 H 4.193241 2.577916 5.320345 3.194047 2.079608 25 H 3.916804 2.084552 4.588026 3.677764 2.498957 26 H 2.448570 4.608005 9.451373 9.232633 7.163022 27 H 3.214868 4.675767 8.911216 9.411762 7.699486 28 H 8.287846 5.972593 0.969099 5.180727 6.673985 29 H 7.685296 5.572705 4.320619 0.969761 3.547543 30 H 4.010853 3.042935 6.363384 3.541949 0.981124 16 17 18 19 20 16 O 0.000000 17 O 4.061955 0.000000 18 H 5.110059 4.631370 0.000000 19 H 4.355138 2.192648 2.521783 0.000000 20 H 6.912387 3.338703 7.435698 4.956126 0.000000 21 H 6.349129 2.590500 5.873467 3.513175 1.780771 22 H 5.059135 2.076820 6.694047 4.254160 2.527927 23 H 5.131627 2.901141 6.417145 4.219384 2.670126 24 H 3.145845 2.892714 5.186239 3.550388 4.642963 25 H 2.538445 2.085843 5.269234 3.448640 4.845473 26 H 4.644092 6.836260 3.704971 5.409496 10.022839 27 H 5.488216 6.599668 2.499489 4.763279 9.656908 28 H 7.786137 3.738748 7.077863 4.781774 2.353077 29 H 6.079697 4.019836 8.304702 5.940974 2.639093 30 H 1.876808 3.808902 6.271993 4.858549 5.887568 21 22 23 24 25 21 H 0.000000 22 H 3.051669 0.000000 23 H 2.533554 3.028239 0.000000 24 H 4.018055 3.874266 2.267301 0.000000 25 H 4.552470 2.670742 3.908313 3.001009 0.000000 26 H 8.758334 8.632936 8.397987 6.391106 6.282349 27 H 8.197534 8.574343 8.289123 6.564820 6.566995 28 H 2.329602 3.481694 4.548020 6.028030 5.530983 29 H 3.763538 2.769305 2.254218 3.915480 4.470567 30 H 5.718507 4.168260 3.966066 2.371393 2.395045 26 27 28 29 30 26 H 0.000000 27 H 1.741105 0.000000 28 H 10.128942 9.464269 0.000000 29 H 10.041569 10.113276 4.874429 0.000000 30 H 6.398036 7.089958 7.245648 4.506578 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694723 -1.635839 0.457837 2 6 0 -1.388036 -1.319467 0.245490 3 6 0 3.330016 -1.622013 0.294374 4 6 0 -3.654880 -0.611209 0.174297 5 6 0 -2.015152 0.938410 -0.392804 6 6 0 2.501292 -0.470033 -0.234992 7 6 0 2.446999 0.763365 0.701682 8 6 0 0.991492 1.300236 0.521642 9 6 0 0.363481 0.280150 -0.474367 10 7 0 -4.979634 -0.863527 0.330191 11 7 0 -3.322391 0.603284 -0.236325 12 7 0 -1.034894 -0.080704 -0.186665 13 8 0 3.452985 -2.608156 -0.714439 14 8 0 3.398271 1.751304 0.366472 15 8 0 0.980763 2.609648 0.044587 16 8 0 -1.623577 2.063992 -0.715579 17 8 0 1.142933 -0.892752 -0.393770 18 1 0 -2.983383 -2.621667 0.803708 19 1 0 -0.571432 -2.016384 0.384759 20 1 0 4.316172 -1.221384 0.590859 21 1 0 2.845405 -2.018061 1.201837 22 1 0 2.901625 -0.144328 -1.206201 23 1 0 2.576056 0.441451 1.746949 24 1 0 0.456148 1.200361 1.481062 25 1 0 0.389683 0.720388 -1.480570 26 1 0 -5.634761 -0.136690 0.081288 27 1 0 -5.324757 -1.776510 0.577606 28 1 0 3.961753 -3.348490 -0.350829 29 1 0 4.270916 1.417090 0.625756 30 1 0 0.061078 2.756963 -0.263763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8538296 0.2831408 0.2229942 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1294.6263229980 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.119794668 A.U. after 11 cycles Convg = 0.9267D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001419088 RMS 0.000261149 Step number 8 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.85D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00120 0.00238 0.00804 0.01002 0.01383 Eigenvalues --- 0.01424 0.01694 0.02093 0.02424 0.02578 Eigenvalues --- 0.02617 0.02654 0.02846 0.02896 0.02991 Eigenvalues --- 0.03167 0.03289 0.03950 0.04232 0.04654 Eigenvalues --- 0.05144 0.05159 0.05201 0.05678 0.05906 Eigenvalues --- 0.05957 0.06045 0.06162 0.06408 0.07957 Eigenvalues --- 0.08751 0.10901 0.11162 0.13695 0.14027 Eigenvalues --- 0.15448 0.15978 0.15995 0.16000 0.16006 Eigenvalues --- 0.16010 0.16078 0.17704 0.18945 0.19903 Eigenvalues --- 0.21109 0.22221 0.22562 0.24605 0.24991 Eigenvalues --- 0.25037 0.25951 0.26702 0.27590 0.28743 Eigenvalues --- 0.30575 0.33767 0.34143 0.34180 0.34309 Eigenvalues --- 0.34562 0.34605 0.36616 0.38625 0.39226 Eigenvalues --- 0.41368 0.42001 0.42461 0.47534 0.48525 Eigenvalues --- 0.50010 0.51265 0.51386 0.51857 0.52722 Eigenvalues --- 0.54908 0.55761 0.61094 0.61214 0.64608 Eigenvalues --- 0.67331 0.69884 0.77342 0.965121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.61360 -0.08101 -0.25378 -0.21487 0.02263 DIIS coeff's: -0.18904 0.08631 0.01615 Cosine: 0.649 > 0.500 Length: 1.483 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.08625776 RMS(Int)= 0.00338294 Iteration 2 RMS(Cart)= 0.00525829 RMS(Int)= 0.00040555 Iteration 3 RMS(Cart)= 0.00001200 RMS(Int)= 0.00040545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040545 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57212 0.00037 0.00005 0.00131 0.00142 2.57354 R2 2.70710 -0.00014 -0.00469 -0.00106 -0.00568 2.70142 R3 2.04825 -0.00040 -0.00350 -0.00098 -0.00448 2.04376 R4 2.56753 -0.00028 -0.00290 -0.00217 -0.00508 2.56245 R5 2.04574 -0.00045 -0.00307 -0.00066 -0.00372 2.04202 R6 2.86221 -0.00020 0.00150 -0.00219 -0.00069 2.86153 R7 2.67602 0.00039 -0.00147 0.00148 0.00000 2.67602 R8 2.08805 -0.00003 -0.00032 -0.00011 -0.00043 2.08762 R9 2.08315 0.00000 -0.00039 0.00015 -0.00023 2.08292 R10 2.56540 -0.00032 -0.00251 -0.00010 -0.00260 2.56279 R11 2.50284 0.00020 -0.00052 0.00115 0.00065 2.50349 R12 2.56729 -0.00034 -0.00302 -0.00079 -0.00386 2.56343 R13 2.70038 -0.00032 0.00068 0.00232 0.00294 2.70332 R14 2.33322 0.00017 -0.00178 -0.00073 -0.00251 2.33071 R15 2.92851 0.00003 -0.00252 -0.00334 -0.00615 2.92237 R16 2.70504 0.00043 -0.00040 0.00129 0.00111 2.70615 R17 2.07835 -0.00007 -0.00025 -0.00029 -0.00054 2.07781 R18 2.95133 -0.00029 0.00322 -0.00238 0.00041 2.95174 R19 2.66800 0.00017 -0.00140 0.00083 -0.00058 2.66742 R20 2.08116 -0.00016 -0.00028 -0.00084 -0.00112 2.08005 R21 2.94398 0.00057 -0.00330 0.00238 -0.00083 2.94315 R22 2.63361 0.00032 -0.00114 -0.00061 -0.00175 2.63187 R23 2.08475 -0.00018 -0.00041 -0.00095 -0.00137 2.08338 R24 2.78274 -0.00073 0.00041 -0.00399 -0.00359 2.77915 R25 2.66561 -0.00031 0.00076 0.00028 0.00150 2.66711 R26 2.07607 -0.00010 0.00011 -0.00094 -0.00082 2.07525 R27 1.90800 -0.00028 -0.00306 -0.00045 -0.00351 1.90449 R28 1.90278 -0.00015 -0.00324 -0.00022 -0.00346 1.89932 R29 1.83133 -0.00006 0.00071 -0.00024 0.00047 1.83180 R30 1.83258 -0.00016 0.00015 -0.00094 -0.00079 1.83179 R31 1.85405 -0.00002 -0.00212 -0.00305 -0.00517 1.84888 A1 2.03344 -0.00007 0.00085 -0.00010 0.00056 2.03401 A2 2.11398 -0.00004 0.00037 -0.00089 -0.00045 2.11353 A3 2.13555 0.00010 -0.00114 0.00105 -0.00002 2.13553 A4 2.10723 -0.00008 0.00051 0.00031 0.00056 2.10779 A5 2.15851 -0.00010 -0.00409 -0.00314 -0.00711 2.15141 A6 2.01729 0.00017 0.00352 0.00294 0.00658 2.02387 A7 1.90517 0.00002 0.00239 0.00005 0.00243 1.90760 A8 1.88214 -0.00006 0.00060 -0.00268 -0.00208 1.88006 A9 1.89698 0.00002 0.00030 0.00029 0.00058 1.89757 A10 1.94566 0.00001 -0.00154 -0.00007 -0.00158 1.94408 A11 1.95457 -0.00003 -0.00200 0.00081 -0.00117 1.95340 A12 1.87730 0.00005 0.00023 0.00149 0.00178 1.87909 A13 2.09254 0.00014 0.00114 0.00140 0.00264 2.09517 A14 2.15194 -0.00003 -0.00109 -0.00001 -0.00134 2.15060 A15 2.03870 -0.00011 -0.00004 -0.00140 -0.00134 2.03735 A16 2.05729 0.00018 -0.00072 -0.00103 -0.00250 2.05479 A17 2.16537 -0.00013 0.00192 0.00113 0.00292 2.16829 A18 2.06044 -0.00004 -0.00031 0.00008 -0.00035 2.06009 A19 1.99682 0.00012 0.00201 0.00125 0.00401 2.00083 A20 1.91068 -0.00017 0.00118 -0.00049 0.00125 1.91193 A21 1.91210 -0.00003 0.00033 -0.00097 -0.00090 1.91120 A22 1.84298 0.00019 -0.00626 -0.00341 -0.01095 1.83203 A23 1.88683 -0.00017 0.00225 -0.00069 0.00154 1.88837 A24 1.91231 0.00006 0.00028 0.00452 0.00499 1.91731 A25 1.80963 0.00005 -0.00171 -0.00499 -0.00900 1.80063 A26 1.97123 -0.00023 0.00086 0.00376 0.00546 1.97669 A27 1.91444 -0.00000 0.00152 -0.00474 -0.00276 1.91168 A28 1.93908 0.00031 0.00086 0.00649 0.00819 1.94727 A29 1.89558 -0.00007 -0.00223 -0.00236 -0.00412 1.89147 A30 1.92936 -0.00005 0.00047 0.00122 0.00124 1.93060 A31 1.79702 -0.00013 0.00071 0.00111 -0.00016 1.79686 A32 1.94939 0.00020 -0.00120 -0.00288 -0.00345 1.94594 A33 1.89744 0.00013 0.00394 0.00474 0.00912 1.90657 A34 1.97497 -0.00021 -0.00411 -0.00716 -0.01061 1.96436 A35 1.87665 0.00034 -0.00331 0.00727 0.00439 1.88105 A36 1.95953 -0.00030 0.00387 -0.00212 0.00134 1.96087 A37 2.00243 -0.00007 -0.01035 -0.00427 -0.01407 1.98836 A38 1.85999 0.00026 0.00001 0.00796 0.00716 1.86714 A39 1.88973 -0.00001 -0.00139 -0.00249 -0.00378 1.88595 A40 1.88579 0.00008 0.00820 0.00063 0.00915 1.89494 A41 1.87527 -0.00001 0.00258 0.00219 0.00440 1.87966 A42 1.95234 -0.00027 0.00088 -0.00432 -0.00320 1.94914 A43 2.06130 0.00006 -0.00020 0.00005 -0.00056 2.06074 A44 2.13083 -0.00009 -0.00128 -0.00217 -0.00386 2.12697 A45 2.08392 -0.00000 -0.00021 -0.00089 -0.00152 2.08240 A46 2.09840 -0.00006 0.00278 0.00174 0.00401 2.10241 A47 2.11509 0.00009 0.00030 0.00183 0.00152 2.11661 A48 2.13222 0.00091 -0.00021 -0.00052 -0.00078 2.13144 A49 2.03585 -0.00099 -0.00003 -0.00144 -0.00152 2.03433 A50 1.88630 0.00007 -0.00185 -0.00000 -0.00185 1.88445 A51 1.87724 -0.00011 0.00169 0.00039 0.00208 1.87931 A52 1.82954 -0.00142 0.00537 -0.01593 -0.01056 1.81899 A53 1.85996 -0.00030 -0.00080 -0.00709 -0.00919 1.85077 D1 0.02297 -0.00008 -0.00899 -0.00556 -0.01454 0.00843 D2 -3.09889 -0.00022 -0.00477 -0.01222 -0.01704 -3.11593 D3 -3.14025 -0.00000 -0.00676 -0.00217 -0.00890 3.13404 D4 0.02107 -0.00014 -0.00254 -0.00884 -0.01139 0.00968 D5 3.11322 0.00007 0.01579 0.01571 0.03154 -3.13842 D6 -0.03397 0.00013 0.01236 0.01333 0.02576 -0.00821 D7 -0.00645 -0.00001 0.01352 0.01231 0.02582 0.01937 D8 3.12954 0.00005 0.01009 0.00992 0.02004 -3.13360 D9 0.03324 -0.00022 -0.00879 -0.02053 -0.02941 0.00383 D10 -3.10111 -0.00013 0.00650 0.00131 0.00780 -3.09331 D11 -3.12655 -0.00010 -0.01271 -0.01444 -0.02724 3.12940 D12 0.02228 -0.00000 0.00257 0.00740 0.00998 0.03225 D13 -3.00575 0.00012 -0.00729 0.01246 0.00482 -3.00093 D14 1.21326 -0.00009 -0.00145 0.01634 0.01530 1.22856 D15 -0.88412 -0.00004 -0.00272 0.01170 0.00895 -0.87518 D16 -0.88928 0.00010 -0.00735 0.01079 0.00308 -0.88620 D17 -2.95345 -0.00010 -0.00151 0.01467 0.01356 -2.93989 D18 1.23235 -0.00006 -0.00278 0.01003 0.00721 1.23956 D19 1.14099 0.00014 -0.00652 0.01126 0.00437 1.14536 D20 -0.92319 -0.00007 -0.00068 0.01514 0.01486 -0.90833 D21 -3.02057 -0.00002 -0.00194 0.01050 0.00851 -3.01207 D22 -3.11162 0.00000 0.00655 0.00505 0.01160 -3.10003 D23 1.09417 0.00006 0.00525 0.00838 0.01358 1.10775 D24 -1.01014 0.00001 0.00721 0.00596 0.01321 -0.99693 D25 -3.09221 0.00011 0.02234 0.01796 0.04025 -3.05196 D26 -0.07952 -0.00020 0.00406 -0.00919 -0.00513 -0.08465 D27 0.05463 0.00005 0.02547 0.02020 0.04567 0.10029 D28 3.06732 -0.00026 0.00719 -0.00696 0.00029 3.06761 D29 -0.01493 0.00015 0.00319 0.00649 0.00973 -0.00519 D30 3.12123 0.00022 -0.00014 0.00418 0.00414 3.12536 D31 0.07049 -0.00044 -0.02102 -0.03218 -0.05317 0.01733 D32 -3.08516 0.00032 -0.01718 -0.01577 -0.03300 -3.11816 D33 -0.08128 0.00048 0.02439 0.03990 0.06423 -0.01705 D34 3.05346 0.00040 0.00984 0.01922 0.02900 3.08246 D35 3.07351 -0.00023 0.02086 0.02448 0.04532 3.11883 D36 -0.07493 -0.00032 0.00632 0.00380 0.01009 -0.06485 D37 -2.50965 0.00002 -0.03086 -0.06051 -0.09128 -2.60092 D38 1.67286 -0.00027 -0.03125 -0.06718 -0.09834 1.57452 D39 -0.48776 -0.00004 -0.03364 -0.06790 -0.10178 -0.58954 D40 -0.40743 0.00001 -0.03253 -0.06274 -0.09492 -0.50235 D41 -2.50811 -0.00027 -0.03292 -0.06941 -0.10198 -2.61008 D42 1.61446 -0.00004 -0.03531 -0.07013 -0.10542 1.50904 D43 1.63810 0.00010 -0.03436 -0.05959 -0.09399 1.54411 D44 -0.46258 -0.00019 -0.03475 -0.06626 -0.10105 -0.56363 D45 -2.62320 0.00004 -0.03714 -0.06698 -0.10450 -2.72769 D46 2.82831 0.00004 0.02034 0.02678 0.04690 2.87521 D47 0.67062 -0.00013 0.02108 0.02763 0.04802 0.71864 D48 -1.35763 -0.00006 0.02165 0.02807 0.04966 -1.30796 D49 0.02715 0.00005 0.03105 0.06861 0.09955 0.12670 D50 -2.09736 0.00027 0.03606 0.07796 0.11404 -1.98332 D51 2.01407 0.00042 0.02915 0.07924 0.10815 2.12222 D52 2.14949 -0.00003 0.03153 0.07348 0.10488 2.25437 D53 0.02497 0.00019 0.03654 0.08283 0.11937 0.14434 D54 -2.14679 0.00034 0.02964 0.08411 0.11348 -2.03330 D55 -2.00803 0.00005 0.03117 0.07755 0.10890 -1.89913 D56 2.15064 0.00028 0.03618 0.08690 0.12338 2.27402 D57 -0.02112 0.00043 0.02928 0.08819 0.11750 0.09638 D58 -1.26800 -0.00025 -0.05679 -0.08141 -0.13905 -1.40705 D59 2.99023 -0.00037 -0.05573 -0.08180 -0.13663 2.85360 D60 0.88438 -0.00046 -0.05374 -0.08395 -0.13774 0.74664 D61 2.45470 0.00026 -0.01667 -0.05069 -0.06740 2.38730 D62 0.36846 0.00002 -0.02070 -0.05447 -0.07530 0.29316 D63 -1.73446 0.00020 -0.02114 -0.05246 -0.07346 -1.80792 D64 -1.72139 0.00031 -0.01978 -0.05720 -0.07710 -1.79849 D65 2.47556 0.00007 -0.02381 -0.06098 -0.08501 2.39055 D66 0.37264 0.00025 -0.02425 -0.05896 -0.08316 0.28948 D67 0.45270 0.00004 -0.02009 -0.05941 -0.07935 0.37335 D68 -1.63354 -0.00020 -0.02413 -0.06319 -0.08725 -1.72079 D69 2.54673 -0.00002 -0.02456 -0.06118 -0.08541 2.46132 D70 2.87647 0.00011 0.03598 0.05001 0.08519 2.96166 D71 0.85820 0.00028 0.03852 0.05515 0.09443 0.95262 D72 -1.27013 0.00021 0.04298 0.05252 0.09554 -1.17458 D73 -1.93754 -0.00045 -0.03100 -0.04708 -0.07771 -2.01525 D74 1.21098 -0.00036 -0.01628 -0.02619 -0.04217 1.16881 D75 0.13426 -0.00010 -0.03151 -0.03922 -0.07110 0.06316 D76 -3.00040 -0.00001 -0.01679 -0.01833 -0.03555 -3.03596 D77 2.24361 -0.00039 -0.02451 -0.04278 -0.06720 2.17641 D78 -0.89105 -0.00030 -0.00980 -0.02189 -0.03166 -0.92271 D79 -0.65576 0.00016 -0.00049 0.01904 0.01927 -0.63649 D80 -2.81614 0.00005 0.00717 0.01909 0.02660 -2.78954 D81 1.40643 0.00017 -0.00114 0.01853 0.01731 1.42374 Item Value Threshold Converged? Maximum Force 0.001419 0.002500 YES RMS Force 0.000261 0.001667 YES Maximum Displacement 0.505386 0.010000 NO RMS Displacement 0.086676 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361857 0.000000 3 C 6.061513 4.759909 0.000000 4 C 1.429530 2.374440 7.080112 0.000000 5 C 2.795757 2.428803 5.972325 2.327478 0.000000 6 C 5.375041 4.015035 1.514254 6.167532 4.721040 7 C 5.643191 4.362364 2.576240 6.221406 4.555324 8 C 4.721497 3.566849 3.770448 5.012713 3.123545 9 C 3.723903 2.474333 3.610187 4.164290 2.467914 10 N 2.413310 3.620134 8.366559 1.356172 3.541727 11 N 2.423579 2.766047 7.042812 1.324788 1.356509 12 N 2.362769 1.355988 4.666815 2.696677 1.430536 13 O 6.401326 5.155350 1.416089 7.497683 6.548618 14 O 6.968936 5.695437 3.327190 7.429689 5.542074 15 O 5.672726 4.626307 4.799506 5.677582 3.474490 16 O 4.026551 3.523862 6.249263 3.475763 1.233359 17 O 4.007571 2.649147 2.407207 4.849743 3.658488 18 H 1.081513 2.132075 6.454740 2.206377 3.877027 19 H 2.153318 1.080589 3.973881 3.389326 3.380493 20 H 7.047075 5.737840 1.104722 8.008958 6.751467 21 H 5.641267 4.434714 1.102234 6.753172 5.928338 22 H 6.026921 4.675940 2.147951 6.711573 5.072433 23 H 5.679163 4.478835 2.660403 6.353602 4.968312 24 H 4.378680 3.401356 4.304080 4.616310 3.003696 25 H 4.321826 3.187396 4.148191 4.571548 2.662565 26 H 3.316166 4.406896 9.105727 2.035002 3.801098 27 H 2.632120 3.974178 8.689525 2.070899 4.385102 28 H 6.991366 5.808314 1.947302 8.173311 7.379679 29 H 7.575067 6.286860 3.199922 8.148026 6.381289 30 H 5.302124 4.415282 5.476059 5.091422 2.806428 6 7 8 9 10 6 C 0.000000 7 C 1.546449 0.000000 8 C 2.435554 1.561995 0.000000 9 C 2.271499 2.440495 1.557446 0.000000 10 N 7.507996 7.544735 6.321260 5.519495 0.000000 11 N 5.909189 5.785807 4.387591 3.704083 2.282669 12 N 3.552094 3.657437 2.538946 1.470665 4.052669 13 O 2.390726 3.792533 4.787630 4.234661 8.747491 14 O 2.471377 1.411540 2.460375 3.528263 8.751767 15 O 3.374905 2.444110 1.392723 2.455391 6.931819 16 O 4.843505 4.468994 2.938839 2.678519 4.572186 17 O 1.432035 2.363502 2.387772 1.411373 6.176830 18 H 5.990759 6.369495 5.611731 4.604080 2.700005 19 H 3.517799 4.117456 3.716797 2.625573 4.550778 20 H 2.128771 2.727365 4.181384 4.358733 9.307980 21 H 2.139948 2.858046 3.923312 3.793844 7.977439 22 H 1.099531 2.159257 2.891776 2.645850 8.061151 23 H 2.177437 1.100713 2.176065 3.084840 7.619734 24 H 3.190687 2.188634 1.102478 2.165531 5.847661 25 H 2.724002 3.034361 2.166084 1.098173 5.890081 26 H 8.139857 8.085583 6.751714 6.032698 1.007814 27 H 7.974788 8.112792 7.002151 6.133914 1.005078 28 H 3.230303 4.506059 5.600756 5.111070 9.380587 29 H 2.794618 1.939847 3.276389 4.277668 9.465745 30 H 4.008338 3.253880 1.888485 2.522208 6.286009 11 12 13 14 15 11 N 0.000000 12 N 2.385892 0.000000 13 O 7.555327 5.207465 0.000000 14 O 6.837489 4.844848 4.459538 0.000000 15 O 4.772464 3.386334 5.738903 2.598110 0.000000 16 O 2.289921 2.286068 6.896000 5.179231 2.771159 17 O 4.721026 2.340301 2.907760 3.578804 3.504758 18 H 3.400505 3.347641 6.690014 7.742311 6.655151 19 H 3.844161 2.071032 4.279502 5.494022 4.931951 20 H 7.885093 5.527071 2.089665 3.040563 5.047169 21 H 6.868324 4.576233 2.094204 3.847153 5.139120 22 H 6.326293 4.050511 2.569905 2.543836 3.427437 23 H 6.067215 4.014412 4.035702 2.073185 3.220867 24 H 4.072305 2.546262 5.416727 3.162296 2.079152 25 H 3.933003 2.085839 4.556604 3.797414 2.466715 26 H 2.446238 4.603880 9.515724 9.209997 7.185559 27 H 3.210422 4.671642 8.994451 9.384198 7.729748 28 H 8.330351 6.001958 0.969348 5.133903 6.602504 29 H 7.647627 5.576290 4.370354 0.969341 3.551495 30 H 4.052741 3.089102 6.319706 3.567644 0.978386 16 17 18 19 20 16 O 0.000000 17 O 4.064457 0.000000 18 H 5.108063 4.633947 0.000000 19 H 4.356195 2.198346 2.513296 0.000000 20 H 6.889885 3.337388 7.469536 5.003174 0.000000 21 H 6.363962 2.585944 5.918934 3.571308 1.781652 22 H 5.012341 2.080672 6.698777 4.267103 2.527818 23 H 5.039594 2.833889 6.295133 4.147629 2.733517 24 H 3.003865 2.943862 5.237060 3.660160 4.727750 25 H 2.558633 2.083985 5.241209 3.419908 4.840305 26 H 4.639743 6.846051 3.699004 5.400703 10.017350 27 H 5.483284 6.609903 2.495925 4.754964 9.666805 28 H 7.785217 3.744982 7.160763 4.848417 2.355215 29 H 6.097370 4.069192 8.267283 5.952549 2.613503 30 H 1.900668 3.814620 6.342012 4.920555 5.851193 21 22 23 24 25 21 H 0.000000 22 H 3.050514 0.000000 23 H 2.543292 3.041216 0.000000 24 H 4.179844 3.856317 2.274430 0.000000 25 H 4.556520 2.643746 3.896130 2.981478 0.000000 26 H 8.774737 8.625361 8.220009 6.285657 6.290523 27 H 8.221200 8.579125 8.113232 6.511374 6.564841 28 H 2.322673 3.482110 4.573512 6.142665 5.499988 29 H 3.701658 2.931314 2.213606 3.849863 4.622775 30 H 5.757555 4.058042 3.970175 2.324793 2.393548 26 27 28 29 30 26 H 0.000000 27 H 1.737151 0.000000 28 H 10.195622 9.551259 0.000000 29 H 9.977171 10.043225 4.895424 0.000000 30 H 6.442189 7.143809 7.212366 4.520788 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.707032 -1.653493 0.417748 2 6 0 -1.399650 -1.342407 0.197225 3 6 0 3.352772 -1.593838 0.286732 4 6 0 -3.657934 -0.608842 0.198549 5 6 0 -2.016565 0.930826 -0.395154 6 6 0 2.493700 -0.452444 -0.215444 7 6 0 2.388143 0.749194 0.752250 8 6 0 0.962634 1.317075 0.460252 9 6 0 0.354679 0.255528 -0.503671 10 7 0 -4.978965 -0.839808 0.400379 11 7 0 -3.318842 0.611598 -0.189528 12 7 0 -1.040483 -0.096537 -0.199649 13 8 0 3.523658 -2.542495 -0.750648 14 8 0 3.387849 1.723337 0.542302 15 8 0 1.025911 2.584834 -0.112864 16 8 0 -1.621315 2.049210 -0.733045 17 8 0 1.146843 -0.906932 -0.389050 18 1 0 -3.000133 -2.647326 0.727680 19 1 0 -0.594273 -2.054442 0.306984 20 1 0 4.320838 -1.169792 0.608355 21 1 0 2.870263 -2.036218 1.173527 22 1 0 2.891189 -0.087799 -1.173570 23 1 0 2.411415 0.387765 1.791671 24 1 0 0.369903 1.306317 1.389775 25 1 0 0.381158 0.665666 -1.522037 26 1 0 -5.630124 -0.108480 0.161963 27 1 0 -5.328342 -1.752680 0.634431 28 1 0 4.043152 -3.281001 -0.397987 29 1 0 4.196253 1.414310 0.978890 30 1 0 0.108676 2.763675 -0.402579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8615600 0.2814362 0.2233873 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.2959260660 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120244527 A.U. after 12 cycles Convg = 0.8227D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002451060 RMS 0.000568994 Step number 9 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 6.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00238 0.00836 0.01018 0.01384 Eigenvalues --- 0.01423 0.01692 0.02100 0.02436 0.02566 Eigenvalues --- 0.02637 0.02653 0.02829 0.02897 0.03008 Eigenvalues --- 0.03206 0.03324 0.04039 0.04205 0.04933 Eigenvalues --- 0.05133 0.05206 0.05248 0.05667 0.05898 Eigenvalues --- 0.05987 0.06049 0.06149 0.06478 0.08032 Eigenvalues --- 0.08597 0.10819 0.11172 0.13702 0.13963 Eigenvalues --- 0.15748 0.15914 0.15998 0.16001 0.16006 Eigenvalues --- 0.16012 0.16143 0.18097 0.19265 0.19814 Eigenvalues --- 0.21002 0.22223 0.22565 0.24608 0.25002 Eigenvalues --- 0.25123 0.25954 0.26831 0.27570 0.28734 Eigenvalues --- 0.30827 0.33818 0.34138 0.34180 0.34312 Eigenvalues --- 0.34564 0.34606 0.36704 0.38602 0.38938 Eigenvalues --- 0.41364 0.41950 0.43195 0.47604 0.48529 Eigenvalues --- 0.50486 0.51265 0.51417 0.52216 0.53263 Eigenvalues --- 0.55431 0.55888 0.61105 0.61295 0.65449 Eigenvalues --- 0.67255 0.69769 0.79438 0.978251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.26534 -0.31850 0.12909 -0.02850 -0.00833 DIIS coeff's: 0.00928 -0.21516 0.18110 -0.01431 Cosine: 0.575 > 0.500 Length: 1.807 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08018344 RMS(Int)= 0.00302825 Iteration 2 RMS(Cart)= 0.00455173 RMS(Int)= 0.00040198 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00040191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040191 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57354 0.00045 0.00075 0.00084 0.00163 2.57517 R2 2.70142 0.00172 -0.00178 0.00008 -0.00165 2.69977 R3 2.04376 0.00129 -0.00115 -0.00050 -0.00164 2.04212 R4 2.56245 0.00109 -0.00138 -0.00113 -0.00252 2.55993 R5 2.04202 0.00103 -0.00095 -0.00053 -0.00149 2.04053 R6 2.86153 -0.00047 0.00080 -0.00260 -0.00180 2.85972 R7 2.67602 0.00066 -0.00043 0.00177 0.00134 2.67736 R8 2.08762 -0.00002 -0.00025 -0.00036 -0.00061 2.08701 R9 2.08292 0.00012 -0.00020 0.00028 0.00008 2.08300 R10 2.56279 0.00147 -0.00026 -0.00022 -0.00048 2.56231 R11 2.50349 0.00052 0.00081 0.00011 0.00093 2.50442 R12 2.56343 0.00108 -0.00112 -0.00060 -0.00175 2.56168 R13 2.70332 -0.00019 0.00062 0.00086 0.00143 2.70475 R14 2.33071 0.00169 0.00040 -0.00106 -0.00066 2.33005 R15 2.92237 -0.00004 -0.00176 -0.00447 -0.00642 2.91595 R16 2.70615 0.00050 0.00041 0.00149 0.00220 2.70835 R17 2.07781 0.00008 -0.00026 0.00018 -0.00008 2.07773 R18 2.95174 -0.00087 0.00101 -0.00449 -0.00390 2.94784 R19 2.66742 0.00015 -0.00067 0.00055 -0.00011 2.66731 R20 2.08005 -0.00005 -0.00036 -0.00063 -0.00099 2.07906 R21 2.94315 0.00245 0.00105 0.00556 0.00661 2.94975 R22 2.63187 0.00214 -0.00106 0.00615 0.00509 2.63695 R23 2.08338 -0.00029 -0.00043 -0.00170 -0.00213 2.08125 R24 2.77915 0.00044 0.00031 -0.00305 -0.00273 2.77642 R25 2.66711 -0.00046 -0.00047 0.00202 0.00194 2.66904 R26 2.07525 0.00013 0.00020 -0.00021 -0.00001 2.07524 R27 1.90449 0.00144 -0.00056 -0.00051 -0.00107 1.90342 R28 1.89932 0.00167 -0.00062 -0.00007 -0.00069 1.89863 R29 1.83180 -0.00033 0.00030 -0.00041 -0.00012 1.83169 R30 1.83179 -0.00041 -0.00002 -0.00145 -0.00147 1.83032 R31 1.84888 0.00174 -0.00031 -0.00082 -0.00113 1.84776 A1 2.03401 -0.00017 0.00059 -0.00037 0.00014 2.03414 A2 2.11353 -0.00007 0.00000 -0.00100 -0.00095 2.11258 A3 2.13553 0.00023 -0.00058 0.00139 0.00086 2.13639 A4 2.10779 -0.00000 0.00065 -0.00096 -0.00047 2.10732 A5 2.15141 0.00066 -0.00325 0.00113 -0.00206 2.14935 A6 2.02387 -0.00065 0.00261 -0.00003 0.00263 2.02651 A7 1.90760 -0.00042 0.00150 -0.00136 0.00012 1.90773 A8 1.88006 -0.00005 0.00065 -0.00308 -0.00241 1.87765 A9 1.89757 0.00007 0.00062 0.00042 0.00105 1.89862 A10 1.94408 0.00023 -0.00131 0.00071 -0.00057 1.94351 A11 1.95340 0.00014 -0.00212 0.00132 -0.00078 1.95262 A12 1.87909 0.00003 0.00061 0.00186 0.00258 1.88167 A13 2.09517 -0.00016 0.00131 -0.00008 0.00129 2.09646 A14 2.15060 0.00017 -0.00165 0.00174 -0.00003 2.15057 A15 2.03735 -0.00001 0.00034 -0.00168 -0.00128 2.03608 A16 2.05479 0.00064 -0.00067 0.00071 -0.00027 2.05452 A17 2.16829 -0.00032 0.00007 0.00164 0.00180 2.17009 A18 2.06009 -0.00032 0.00071 -0.00231 -0.00151 2.05857 A19 2.00083 0.00025 0.00187 0.00237 0.00506 2.00589 A20 1.91193 0.00012 0.00063 0.00136 0.00245 1.91438 A21 1.91120 -0.00004 -0.00013 0.00023 -0.00012 1.91108 A22 1.83203 -0.00014 -0.00417 -0.00960 -0.01491 1.81712 A23 1.88837 -0.00019 0.00185 0.00028 0.00198 1.89034 A24 1.91731 -0.00001 -0.00027 0.00533 0.00529 1.92260 A25 1.80063 0.00092 -0.00192 -0.00137 -0.00560 1.79502 A26 1.97669 -0.00049 0.00143 0.00373 0.00602 1.98270 A27 1.91168 -0.00043 -0.00080 -0.00915 -0.00949 1.90219 A28 1.94727 -0.00002 0.00413 0.00453 0.00943 1.95670 A29 1.89147 -0.00029 -0.00155 -0.00360 -0.00468 1.88679 A30 1.93060 0.00033 -0.00146 0.00490 0.00301 1.93361 A31 1.79686 -0.00066 -0.00081 -0.00409 -0.00694 1.78992 A32 1.94594 0.00026 0.00127 -0.00404 -0.00223 1.94370 A33 1.90657 0.00003 0.00142 0.00681 0.00881 1.91538 A34 1.96436 0.00027 -0.00154 -0.00819 -0.00904 1.95533 A35 1.88105 0.00067 0.00226 0.01323 0.01602 1.89707 A36 1.96087 -0.00054 -0.00244 -0.00291 -0.00575 1.95513 A37 1.98836 0.00174 -0.00218 0.00009 -0.00151 1.98685 A38 1.86714 0.00002 0.00095 0.00737 0.00731 1.87445 A39 1.88595 -0.00026 0.00003 -0.00449 -0.00412 1.88183 A40 1.89494 -0.00092 0.00561 0.00227 0.00815 1.90309 A41 1.87966 -0.00033 0.00230 -0.00066 0.00139 1.88105 A42 1.94914 -0.00024 -0.00753 -0.00483 -0.01193 1.93721 A43 2.06074 -0.00007 -0.00000 -0.00109 -0.00142 2.05932 A44 2.12697 0.00012 -0.00118 -0.00190 -0.00341 2.12356 A45 2.08240 -0.00008 -0.00053 -0.00144 -0.00231 2.08009 A46 2.10241 -0.00059 0.00213 -0.00176 0.00006 2.10247 A47 2.11661 -0.00005 -0.00020 0.00102 0.00039 2.11700 A48 2.13144 0.00115 0.00056 0.00515 0.00562 2.13706 A49 2.03433 -0.00109 -0.00056 -0.00683 -0.00746 2.02687 A50 1.88445 0.00033 -0.00125 0.00099 -0.00026 1.88418 A51 1.87931 -0.00003 0.00017 0.00191 0.00208 1.88139 A52 1.81899 -0.00051 -0.00425 -0.00161 -0.00586 1.81313 A53 1.85077 0.00024 -0.00151 -0.00274 -0.00533 1.84544 D1 0.00843 0.00023 -0.00494 0.00188 -0.00301 0.00542 D2 -3.11593 -0.00001 -0.00588 -0.00794 -0.01379 -3.12972 D3 3.13404 0.00020 -0.00313 0.00352 0.00043 3.13447 D4 0.00968 -0.00004 -0.00407 -0.00629 -0.01036 -0.00068 D5 -3.13842 -0.00024 0.00750 0.01104 0.01852 -3.11990 D6 -0.00821 -0.00011 0.00900 0.00768 0.01672 0.00851 D7 0.01937 -0.00020 0.00566 0.00940 0.01506 0.03443 D8 -3.13360 -0.00007 0.00716 0.00604 0.01325 -3.12035 D9 0.00383 -0.00014 -0.00842 -0.01980 -0.02827 -0.02444 D10 -3.09331 -0.00015 0.00333 -0.00134 0.00211 -3.09121 D11 3.12940 0.00010 -0.00753 -0.01066 -0.01826 3.11114 D12 0.03225 0.00008 0.00422 0.00780 0.01212 0.04437 D13 -3.00093 0.00003 -0.01117 0.00945 -0.00200 -3.00293 D14 1.22856 -0.00004 -0.00752 0.01920 0.01202 1.24058 D15 -0.87518 -0.00008 -0.00755 0.01166 0.00406 -0.87112 D16 -0.88620 0.00003 -0.01146 0.00766 -0.00407 -0.89027 D17 -2.93989 -0.00004 -0.00781 0.01741 0.00995 -2.92994 D18 1.23956 -0.00007 -0.00784 0.00987 0.00199 1.24155 D19 1.14536 0.00007 -0.00989 0.00842 -0.00178 1.14358 D20 -0.90833 0.00000 -0.00624 0.01816 0.01225 -0.89608 D21 -3.01207 -0.00003 -0.00626 0.01062 0.00428 -3.00778 D22 -3.10003 -0.00006 0.00432 0.00198 0.00631 -3.09371 D23 1.10775 0.00013 0.00340 0.00623 0.00957 1.11733 D24 -0.99693 -0.00016 0.00472 0.00244 0.00721 -0.98972 D25 -3.05196 -0.00022 0.01311 0.01199 0.02504 -3.02692 D26 -0.08465 -0.00041 0.00025 -0.01747 -0.01720 -0.10185 D27 0.10029 -0.00034 0.01163 0.01511 0.02673 0.12702 D28 3.06761 -0.00053 -0.00123 -0.01434 -0.01552 3.05209 D29 -0.00519 -0.00012 0.00109 0.00153 0.00258 -0.00261 D30 3.12536 0.00000 0.00256 -0.00172 0.00085 3.12622 D31 0.01733 0.00022 -0.01439 -0.01892 -0.03324 -0.01591 D32 -3.11816 -0.00000 -0.01238 -0.02626 -0.03876 3.12627 D33 -0.01705 -0.00010 0.01841 0.02843 0.04682 0.02977 D34 3.08246 -0.00004 0.00718 0.01124 0.01857 3.10104 D35 3.11883 0.00010 0.01682 0.03532 0.05199 -3.11237 D36 -0.06485 0.00017 0.00559 0.01812 0.02374 -0.04110 D37 -2.60092 0.00005 -0.02442 -0.06029 -0.08468 -2.68561 D38 1.57452 -0.00027 -0.02892 -0.06687 -0.09570 1.47883 D39 -0.58954 -0.00001 -0.02749 -0.06899 -0.09672 -0.68626 D40 -0.50235 0.00024 -0.02540 -0.06382 -0.08898 -0.59133 D41 -2.61008 -0.00007 -0.02990 -0.07040 -0.09999 -2.71008 D42 1.50904 0.00018 -0.02847 -0.07253 -0.10102 1.40802 D43 1.54411 0.00007 -0.02696 -0.06242 -0.08950 1.45460 D44 -0.56363 -0.00024 -0.03147 -0.06899 -0.10052 -0.66415 D45 -2.72769 0.00001 -0.03004 -0.07112 -0.10154 -2.82923 D46 2.87521 -0.00019 0.01443 0.01970 0.03376 2.90897 D47 0.71864 -0.00047 0.01435 0.02189 0.03531 0.75395 D48 -1.30796 -0.00018 0.01458 0.02416 0.03848 -1.26949 D49 0.12670 0.00008 0.02582 0.07537 0.10108 0.22779 D50 -1.98332 0.00003 0.02734 0.08956 0.11695 -1.86638 D51 2.12222 0.00053 0.02859 0.09119 0.11953 2.24175 D52 2.25437 0.00005 0.02857 0.08135 0.10978 2.36415 D53 0.14434 0.00001 0.03009 0.09554 0.12564 0.26998 D54 -2.03330 0.00050 0.03133 0.09717 0.12822 -1.90508 D55 -1.89913 0.00025 0.02833 0.08794 0.11642 -1.78271 D56 2.27402 0.00020 0.02985 0.10213 0.13229 2.40631 D57 0.09638 0.00070 0.03110 0.10377 0.13487 0.23125 D58 -1.40705 0.00033 -0.03921 -0.08204 -0.12206 -1.52911 D59 2.85360 -0.00051 -0.04042 -0.08576 -0.12527 2.72833 D60 0.74664 -0.00035 -0.04012 -0.08758 -0.12780 0.61884 D61 2.38730 -0.00034 -0.01241 -0.05699 -0.06935 2.31795 D62 0.29316 -0.00026 -0.01876 -0.06496 -0.08373 0.20943 D63 -1.80792 0.00015 -0.01067 -0.06089 -0.07140 -1.87931 D64 -1.79849 -0.00031 -0.01211 -0.06849 -0.08067 -1.87916 D65 2.39055 -0.00023 -0.01846 -0.07646 -0.09505 2.29550 D66 0.28948 0.00019 -0.01036 -0.07239 -0.08272 0.20676 D67 0.37335 -0.00034 -0.01464 -0.06814 -0.08258 0.29077 D68 -1.72079 -0.00026 -0.02098 -0.07611 -0.09696 -1.81775 D69 2.46132 0.00015 -0.01289 -0.07205 -0.08463 2.37669 D70 2.96166 -0.00012 0.03178 0.05884 0.08974 3.05140 D71 0.95262 0.00038 0.03284 0.07172 0.10540 1.05803 D72 -1.17458 -0.00028 0.03273 0.06260 0.09536 -1.07922 D73 -2.01525 -0.00010 -0.02103 -0.04380 -0.06442 -2.07967 D74 1.16881 -0.00014 -0.00972 -0.02634 -0.03568 1.13313 D75 0.06316 0.00039 -0.01713 -0.03286 -0.05041 0.01275 D76 -3.03596 0.00035 -0.00582 -0.01540 -0.02167 -3.05763 D77 2.17641 -0.00063 -0.02158 -0.03774 -0.05926 2.11715 D78 -0.92271 -0.00067 -0.01026 -0.02028 -0.03052 -0.95323 D79 -0.63649 0.00047 0.00310 0.02753 0.03138 -0.60511 D80 -2.78954 -0.00111 0.00191 0.02164 0.02386 -2.76568 D81 1.42374 0.00004 0.00049 0.02390 0.02418 1.44792 Item Value Threshold Converged? Maximum Force 0.002451 0.002500 YES RMS Force 0.000569 0.001667 YES Maximum Displacement 0.506857 0.010000 NO RMS Displacement 0.080706 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362719 0.000000 3 C 6.100783 4.795185 0.000000 4 C 1.428656 2.374516 7.104017 0.000000 5 C 2.795325 2.428583 5.974106 2.327133 0.000000 6 C 5.388629 4.029086 1.513300 6.168544 4.707908 7 C 5.609127 4.338980 2.576737 6.168796 4.511053 8 C 4.741175 3.595401 3.785975 5.004876 3.096772 9 C 3.724539 2.475723 3.613644 4.161837 2.461611 10 N 2.413222 3.620569 8.392350 1.355916 3.540373 11 N 2.423210 2.765969 7.051398 1.325281 1.355580 12 N 2.362047 1.354654 4.677678 2.696082 1.431292 13 O 6.469596 5.209588 1.416799 7.553508 6.562028 14 O 6.960622 5.699960 3.281869 7.411885 5.550432 15 O 5.727239 4.672478 4.741958 5.728747 3.514249 16 O 4.025702 3.522264 6.235668 3.475900 1.233010 17 O 4.024456 2.663679 2.409427 4.863450 3.661738 18 H 1.080644 2.131560 6.505264 2.205364 3.875641 19 H 2.152256 1.079803 4.026986 3.387956 3.380649 20 H 7.074711 5.764136 1.104399 8.016588 6.739431 21 H 5.683623 4.474222 1.102278 6.781473 5.943606 22 H 6.039192 4.686101 2.146994 6.711005 5.046360 23 H 5.544504 4.361802 2.683736 6.197649 4.843323 24 H 4.427469 3.473591 4.400946 4.594928 2.927414 25 H 4.307774 3.170172 4.139259 4.569330 2.667800 26 H 3.313868 4.405440 9.124969 2.033469 3.798284 27 H 2.630117 3.973135 8.724355 2.068449 4.381997 28 H 7.064564 5.864838 1.947705 8.233529 7.395968 29 H 7.518801 6.256257 3.212050 8.073969 6.348670 30 H 5.395739 4.502293 5.460164 5.179569 2.885900 6 7 8 9 10 6 C 0.000000 7 C 1.543052 0.000000 8 C 2.425867 1.559931 0.000000 9 C 2.268673 2.434854 1.560943 0.000000 10 N 7.508722 7.483237 6.307146 5.516663 0.000000 11 N 5.899249 5.728073 4.358903 3.698785 2.281971 12 N 3.549104 3.622792 2.539467 1.469219 4.051612 13 O 2.390607 3.792087 4.788225 4.233160 8.813815 14 O 2.473304 1.411480 2.466412 3.574750 8.721117 15 O 3.302413 2.442674 1.395415 2.453138 6.982820 16 O 4.818420 4.435904 2.899300 2.666620 4.571641 17 O 1.433197 2.348099 2.397884 1.412397 6.192047 18 H 6.011075 6.341557 5.641702 4.604696 2.701006 19 H 3.548287 4.115873 3.767151 2.632451 4.549692 20 H 2.125897 2.729289 4.184329 4.357919 9.314917 21 H 2.139922 2.860132 3.976261 3.808754 8.005095 22 H 1.099488 2.157728 2.833923 2.626625 8.063497 23 H 2.167057 1.100189 2.170362 3.017921 7.449739 24 H 3.233108 2.192502 1.101352 2.179803 5.813322 25 H 2.724588 3.062411 2.166041 1.098167 5.890412 26 H 8.135242 8.020822 6.727257 6.027339 1.007247 27 H 7.981358 8.056920 6.998385 6.130917 1.004710 28 H 3.229713 4.506656 5.610992 5.110984 9.452626 29 H 2.854481 1.940629 3.262785 4.317972 9.370279 30 H 3.979520 3.254374 1.886289 2.560455 6.370781 11 12 13 14 15 11 N 0.000000 12 N 2.385564 0.000000 13 O 7.588854 5.230924 0.000000 14 O 6.824890 4.855750 4.432499 0.000000 15 O 4.815387 3.421557 5.642487 2.623183 0.000000 16 O 2.289870 2.285410 6.878988 5.208936 2.804059 17 O 4.729444 2.346769 2.917603 3.593149 3.476312 18 H 3.399718 3.345670 6.773364 7.731432 6.712241 19 H 3.843500 2.070889 4.348022 5.508681 4.975076 20 H 7.876047 5.527602 2.089635 2.968849 4.975356 21 H 6.885697 4.594597 2.094318 3.790009 5.140987 22 H 6.310179 4.040578 2.567749 2.579943 3.272288 23 H 5.914854 3.892757 4.049982 2.074837 3.256845 24 H 3.995473 2.548885 5.504406 3.121165 2.076681 25 H 3.939264 2.085609 4.526006 3.910368 2.444966 26 H 2.444620 4.601780 9.572966 9.180802 7.233078 27 H 3.208133 4.669099 9.072315 9.353746 7.783076 28 H 8.367193 6.026350 0.969286 5.092355 6.517884 29 H 7.581968 5.555374 4.427674 0.968563 3.566318 30 H 4.130566 3.168376 6.277820 3.592866 0.977790 16 17 18 19 20 16 O 0.000000 17 O 4.057057 0.000000 18 H 5.106158 4.651687 0.000000 19 H 4.354957 2.218233 2.510512 0.000000 20 H 6.864402 3.336885 7.510595 5.050864 0.000000 21 H 6.372786 2.584153 5.970634 3.625451 1.783105 22 H 4.961598 2.085407 6.719591 4.294512 2.525499 23 H 4.949638 2.758665 6.168147 4.060659 2.797309 24 H 2.890710 3.008394 5.313253 3.781837 4.801390 25 H 2.559590 2.076589 5.220661 3.398643 4.836323 26 H 4.637699 6.858527 3.697297 5.397893 10.016641 27 H 5.480427 6.626384 2.495527 4.752328 9.684749 28 H 7.772478 3.751020 7.251705 4.918026 2.358423 29 H 6.093551 4.098155 8.207832 5.943703 2.618633 30 H 1.964999 3.834400 6.437219 5.002943 5.812943 21 22 23 24 25 21 H 0.000000 22 H 3.050104 0.000000 23 H 2.550684 3.047120 0.000000 24 H 4.332484 3.836786 2.286538 0.000000 25 H 4.556209 2.627948 3.869132 2.969473 0.000000 26 H 8.798430 8.619818 8.050005 6.223871 6.291832 27 H 8.256210 8.588630 7.948263 6.505135 6.557883 28 H 2.319998 3.481351 4.596558 6.249220 5.469651 29 H 3.646949 3.075541 2.182790 3.770191 4.748362 30 H 5.793960 3.958651 3.976988 2.280871 2.416065 26 27 28 29 30 26 H 0.000000 27 H 1.735168 0.000000 28 H 10.258665 9.636623 0.000000 29 H 9.882072 9.948077 4.929882 0.000000 30 H 6.519198 7.231379 7.179807 4.527314 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725856 -1.662384 0.395446 2 6 0 -1.416523 -1.362880 0.165345 3 6 0 3.373009 -1.568238 0.274916 4 6 0 -3.664478 -0.599891 0.218935 5 6 0 -2.015382 0.923125 -0.394624 6 6 0 2.487595 -0.437073 -0.201092 7 6 0 2.331499 0.730355 0.795780 8 6 0 0.947209 1.335481 0.407259 9 6 0 0.344782 0.235426 -0.521989 10 7 0 -4.983223 -0.811138 0.453019 11 7 0 -3.315649 0.621977 -0.157530 12 7 0 -1.046706 -0.113277 -0.204541 13 8 0 3.581555 -2.479589 -0.789634 14 8 0 3.369250 1.683796 0.716421 15 8 0 1.093215 2.556074 -0.253058 16 8 0 -1.613508 2.029404 -0.761987 17 8 0 1.150353 -0.917097 -0.389279 18 1 0 -3.027042 -2.659184 0.684357 19 1 0 -0.620421 -2.086685 0.256461 20 1 0 4.324944 -1.125281 0.617418 21 1 0 2.894987 -2.052233 1.142246 22 1 0 2.882067 -0.034671 -1.145200 23 1 0 2.252688 0.322900 1.814694 24 1 0 0.315008 1.424509 1.304684 25 1 0 0.368542 0.615584 -1.551982 26 1 0 -5.628422 -0.072722 0.222787 27 1 0 -5.341084 -1.725057 0.667794 28 1 0 4.113310 -3.216458 -0.452326 29 1 0 4.085052 1.391482 1.299768 30 1 0 0.181386 2.790657 -0.516897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8676449 0.2793263 0.2238850 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.1122042678 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120535502 A.U. after 12 cycles Convg = 0.8051D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002387057 RMS 0.000615858 Step number 10 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.25D-01 RLast= 6.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00238 0.00879 0.01030 0.01381 Eigenvalues --- 0.01446 0.01775 0.02125 0.02499 0.02561 Eigenvalues --- 0.02635 0.02654 0.02783 0.02912 0.02949 Eigenvalues --- 0.03149 0.03373 0.03973 0.04205 0.04977 Eigenvalues --- 0.05148 0.05207 0.05319 0.05591 0.05852 Eigenvalues --- 0.06016 0.06063 0.06193 0.06525 0.08077 Eigenvalues --- 0.08540 0.10694 0.11169 0.13698 0.13872 Eigenvalues --- 0.15811 0.15828 0.15999 0.16001 0.16005 Eigenvalues --- 0.16018 0.16115 0.18074 0.18605 0.19639 Eigenvalues --- 0.21006 0.22193 0.22559 0.24616 0.25020 Eigenvalues --- 0.25117 0.25772 0.26241 0.27592 0.28381 Eigenvalues --- 0.29090 0.33795 0.34125 0.34164 0.34342 Eigenvalues --- 0.34562 0.34605 0.36722 0.38495 0.38609 Eigenvalues --- 0.41367 0.41912 0.42712 0.47532 0.48528 Eigenvalues --- 0.50310 0.51265 0.51362 0.51734 0.52464 Eigenvalues --- 0.54983 0.55834 0.61106 0.61189 0.64179 Eigenvalues --- 0.67307 0.69788 0.79272 0.963321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.144 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.97558 0.02442 Cosine: 0.991 > 0.500 Length: 1.008 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03408292 RMS(Int)= 0.00044134 Iteration 2 RMS(Cart)= 0.00067828 RMS(Int)= 0.00003759 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003759 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57517 0.00005 -0.00004 0.00015 0.00010 2.57527 R2 2.69977 0.00239 0.00004 0.00232 0.00236 2.70213 R3 2.04212 0.00191 0.00004 0.00105 0.00109 2.04321 R4 2.55993 0.00131 0.00006 0.00075 0.00082 2.56074 R5 2.04053 0.00183 0.00004 0.00107 0.00110 2.04163 R6 2.85972 -0.00051 0.00004 -0.00125 -0.00121 2.85852 R7 2.67736 0.00047 -0.00003 0.00144 0.00141 2.67877 R8 2.08701 -0.00006 0.00001 -0.00075 -0.00073 2.08628 R9 2.08300 0.00011 -0.00000 0.00005 0.00005 2.08305 R10 2.56231 0.00224 0.00001 0.00134 0.00135 2.56366 R11 2.50442 0.00048 -0.00002 0.00039 0.00036 2.50478 R12 2.56168 0.00209 0.00004 0.00167 0.00171 2.56339 R13 2.70475 -0.00007 -0.00003 -0.00142 -0.00145 2.70330 R14 2.33005 0.00187 0.00002 0.00135 0.00136 2.33141 R15 2.91595 0.00025 0.00016 -0.00140 -0.00120 2.91474 R16 2.70835 0.00050 -0.00005 0.00193 0.00190 2.71025 R17 2.07773 0.00012 0.00000 0.00022 0.00022 2.07795 R18 2.94784 -0.00155 0.00010 -0.00746 -0.00738 2.94047 R19 2.66731 0.00019 0.00000 0.00077 0.00077 2.66808 R20 2.07906 0.00018 0.00002 0.00006 0.00008 2.07914 R21 2.94975 0.00084 -0.00016 0.00290 0.00269 2.95244 R22 2.63695 0.00145 -0.00012 0.00533 0.00521 2.64216 R23 2.08125 -0.00058 0.00005 -0.00249 -0.00244 2.07882 R24 2.77642 -0.00006 0.00007 -0.00271 -0.00265 2.77378 R25 2.66904 -0.00026 -0.00005 0.00140 0.00134 2.67038 R26 2.07524 -0.00005 0.00000 -0.00008 -0.00008 2.07516 R27 1.90342 0.00202 0.00003 0.00117 0.00120 1.90462 R28 1.89863 0.00215 0.00002 0.00151 0.00153 1.90015 R29 1.83169 -0.00031 0.00000 -0.00030 -0.00029 1.83139 R30 1.83032 -0.00034 0.00004 -0.00083 -0.00079 1.82953 R31 1.84776 0.00108 0.00003 0.00113 0.00116 1.84892 A1 2.03414 -0.00016 -0.00000 -0.00024 -0.00024 2.03390 A2 2.11258 0.00000 0.00002 -0.00031 -0.00028 2.11230 A3 2.13639 0.00016 -0.00002 0.00058 0.00055 2.13695 A4 2.10732 -0.00011 0.00001 -0.00085 -0.00083 2.10648 A5 2.14935 0.00103 0.00005 0.00299 0.00304 2.15239 A6 2.02651 -0.00092 -0.00006 -0.00212 -0.00219 2.02431 A7 1.90773 -0.00051 -0.00000 -0.00148 -0.00149 1.90624 A8 1.87765 -0.00005 0.00006 -0.00063 -0.00057 1.87708 A9 1.89862 0.00005 -0.00003 0.00078 0.00075 1.89937 A10 1.94351 0.00030 0.00001 0.00048 0.00049 1.94400 A11 1.95262 0.00017 0.00002 -0.00117 -0.00115 1.95147 A12 1.88167 0.00003 -0.00006 0.00209 0.00203 1.88370 A13 2.09646 -0.00050 -0.00003 -0.00125 -0.00128 2.09518 A14 2.15057 0.00033 0.00000 0.00092 0.00092 2.15149 A15 2.03608 0.00017 0.00003 0.00034 0.00037 2.03645 A16 2.05452 0.00019 0.00001 0.00082 0.00081 2.05533 A17 2.17009 0.00028 -0.00004 -0.00073 -0.00080 2.16929 A18 2.05857 -0.00047 0.00004 -0.00009 -0.00009 2.05849 A19 2.00589 0.00001 -0.00012 0.00086 0.00079 2.00669 A20 1.91438 0.00043 -0.00006 0.00179 0.00174 1.91612 A21 1.91108 -0.00002 0.00000 0.00005 0.00004 1.91111 A22 1.81712 -0.00027 0.00036 -0.00574 -0.00542 1.81170 A23 1.89034 0.00005 -0.00005 0.00382 0.00374 1.89408 A24 1.92260 -0.00023 -0.00013 -0.00106 -0.00117 1.92143 A25 1.79502 0.00068 0.00014 0.00235 0.00234 1.79736 A26 1.98270 -0.00022 -0.00015 0.00244 0.00231 1.98502 A27 1.90219 -0.00041 0.00023 -0.00818 -0.00791 1.89428 A28 1.95670 -0.00013 -0.00023 0.00395 0.00376 1.96046 A29 1.88679 -0.00030 0.00011 -0.00365 -0.00349 1.88330 A30 1.93361 0.00038 -0.00007 0.00244 0.00235 1.93596 A31 1.78992 -0.00009 0.00017 -0.00227 -0.00233 1.78759 A32 1.94370 0.00019 0.00005 -0.00098 -0.00091 1.94280 A33 1.91538 0.00004 -0.00022 0.00724 0.00708 1.92245 A34 1.95533 -0.00035 0.00022 -0.00866 -0.00836 1.94697 A35 1.89707 0.00035 -0.00039 0.01150 0.01113 1.90820 A36 1.95513 -0.00013 0.00014 -0.00589 -0.00576 1.94937 A37 1.98685 0.00130 0.00004 0.00373 0.00384 1.99069 A38 1.87445 0.00002 -0.00018 0.00382 0.00347 1.87792 A39 1.88183 -0.00045 0.00010 -0.00395 -0.00383 1.87800 A40 1.90309 -0.00110 -0.00020 -0.00131 -0.00147 1.90162 A41 1.88105 -0.00004 -0.00003 0.00224 0.00217 1.88323 A42 1.93721 0.00031 0.00029 -0.00484 -0.00449 1.93272 A43 2.05932 -0.00017 0.00003 -0.00095 -0.00094 2.05838 A44 2.12356 0.00024 0.00008 -0.00068 -0.00062 2.12294 A45 2.08009 -0.00010 0.00006 -0.00131 -0.00128 2.07882 A46 2.10247 -0.00069 -0.00000 -0.00179 -0.00178 2.10069 A47 2.11700 0.00044 -0.00001 0.00102 0.00103 2.11803 A48 2.13706 0.00049 -0.00014 0.00394 0.00380 2.14086 A49 2.02687 -0.00092 0.00018 -0.00499 -0.00481 2.02206 A50 1.88418 0.00025 0.00001 -0.00001 -0.00000 1.88418 A51 1.88139 0.00016 -0.00005 0.00112 0.00107 1.88247 A52 1.81313 -0.00052 0.00014 -0.00390 -0.00376 1.80937 A53 1.84544 0.00006 0.00013 0.00411 0.00412 1.84956 D1 0.00542 0.00011 0.00007 0.00085 0.00092 0.00635 D2 -3.12972 0.00006 0.00034 -0.00362 -0.00329 -3.13301 D3 3.13447 0.00013 -0.00001 0.00353 0.00352 3.13798 D4 -0.00068 0.00008 0.00025 -0.00094 -0.00070 -0.00137 D5 -3.11990 -0.00022 -0.00045 -0.00086 -0.00131 -3.12121 D6 0.00851 -0.00016 -0.00041 -0.00013 -0.00054 0.00796 D7 0.03443 -0.00024 -0.00037 -0.00357 -0.00394 0.03049 D8 -3.12035 -0.00018 -0.00032 -0.00284 -0.00317 -3.12352 D9 -0.02444 0.00006 0.00069 -0.00352 -0.00283 -0.02727 D10 -3.09121 -0.00013 -0.00005 -0.00286 -0.00292 -3.09412 D11 3.11114 0.00012 0.00045 0.00066 0.00110 3.11224 D12 0.04437 -0.00008 -0.00030 0.00132 0.00102 0.04539 D13 -3.00293 -0.00009 0.00005 -0.01195 -0.01190 -3.01483 D14 1.24058 -0.00006 -0.00029 -0.00644 -0.00673 1.23386 D15 -0.87112 -0.00003 -0.00010 -0.00629 -0.00639 -0.87751 D16 -0.89027 -0.00005 0.00010 -0.01261 -0.01251 -0.90278 D17 -2.92994 -0.00002 -0.00024 -0.00710 -0.00734 -2.93728 D18 1.24155 0.00001 -0.00005 -0.00695 -0.00700 1.23454 D19 1.14358 -0.00001 0.00004 -0.01007 -0.01003 1.13356 D20 -0.89608 0.00002 -0.00030 -0.00457 -0.00486 -0.90094 D21 -3.00778 0.00004 -0.00010 -0.00441 -0.00452 -3.01231 D22 -3.09371 -0.00009 -0.00015 -0.00362 -0.00377 -3.09749 D23 1.11733 0.00011 -0.00023 -0.00219 -0.00242 1.11490 D24 -0.98972 -0.00026 -0.00018 -0.00439 -0.00457 -0.99429 D25 -3.02692 -0.00037 -0.00061 -0.00703 -0.00765 -3.03457 D26 -0.10185 -0.00054 0.00042 -0.02273 -0.02231 -0.12416 D27 0.12702 -0.00043 -0.00065 -0.00772 -0.00837 0.11864 D28 3.05209 -0.00059 0.00038 -0.02342 -0.02304 3.02905 D29 -0.00261 0.00002 -0.00006 0.00216 0.00209 -0.00052 D30 3.12622 0.00007 -0.00002 0.00285 0.00283 3.12905 D31 -0.01591 0.00017 0.00081 -0.00461 -0.00380 -0.01971 D32 3.12627 0.00076 0.00095 0.00824 0.00918 3.13544 D33 0.02977 -0.00020 -0.00114 0.00541 0.00427 0.03404 D34 3.10104 0.00003 -0.00045 0.00514 0.00468 3.10572 D35 -3.11237 -0.00075 -0.00127 -0.00660 -0.00787 -3.12023 D36 -0.04110 -0.00052 -0.00058 -0.00687 -0.00745 -0.04856 D37 -2.68561 0.00008 0.00207 -0.02146 -0.01940 -2.70501 D38 1.47883 -0.00009 0.00234 -0.02910 -0.02676 1.45207 D39 -0.68626 -0.00011 0.00236 -0.02780 -0.02545 -0.71170 D40 -0.59133 0.00043 0.00217 -0.02268 -0.02050 -0.61183 D41 -2.71008 0.00027 0.00244 -0.03032 -0.02786 -2.73794 D42 1.40802 0.00025 0.00247 -0.02902 -0.02655 1.38148 D43 1.45460 0.00006 0.00219 -0.02504 -0.02288 1.43172 D44 -0.66415 -0.00010 0.00245 -0.03268 -0.03023 -0.69439 D45 -2.82923 -0.00013 0.00248 -0.03138 -0.02893 -2.85816 D46 2.90897 -0.00053 -0.00082 -0.00588 -0.00675 2.90222 D47 0.75395 -0.00062 -0.00086 -0.00444 -0.00541 0.74854 D48 -1.26949 -0.00043 -0.00094 -0.00535 -0.00634 -1.27583 D49 0.22779 -0.00020 -0.00247 0.03747 0.03502 0.26280 D50 -1.86638 0.00017 -0.00286 0.04945 0.04662 -1.81976 D51 2.24175 0.00017 -0.00292 0.05247 0.04955 2.29130 D52 2.36415 -0.00011 -0.00268 0.04396 0.04129 2.40543 D53 0.26998 0.00025 -0.00307 0.05594 0.05289 0.32287 D54 -1.90508 0.00026 -0.00313 0.05896 0.05582 -1.84926 D55 -1.78271 0.00007 -0.00284 0.04708 0.04425 -1.73846 D56 2.40631 0.00044 -0.00323 0.05906 0.05585 2.46216 D57 0.23125 0.00044 -0.00329 0.06208 0.05878 0.29003 D58 -1.52911 0.00029 0.00298 -0.03366 -0.03073 -1.55984 D59 2.72833 -0.00033 0.00306 -0.04100 -0.03788 2.69045 D60 0.61884 -0.00012 0.00312 -0.04075 -0.03764 0.58120 D61 2.31795 -0.00051 0.00169 -0.03737 -0.03566 2.28230 D62 0.20943 0.00006 0.00204 -0.04075 -0.03868 0.17075 D63 -1.87931 -0.00007 0.00174 -0.03497 -0.03319 -1.91250 D64 -1.87916 -0.00050 0.00197 -0.04407 -0.04209 -1.92125 D65 2.29550 0.00006 0.00232 -0.04744 -0.04511 2.25039 D66 0.20676 -0.00007 0.00202 -0.04167 -0.03962 0.16713 D67 0.29077 -0.00066 0.00202 -0.04924 -0.04722 0.24355 D68 -1.81775 -0.00009 0.00237 -0.05262 -0.05024 -1.86799 D69 2.37669 -0.00022 0.00207 -0.04684 -0.04475 2.33194 D70 3.05140 -0.00078 -0.00219 -0.00694 -0.00921 3.04220 D71 1.05803 -0.00057 -0.00257 0.00177 -0.00071 1.05731 D72 -1.07922 -0.00068 -0.00233 -0.00254 -0.00488 -1.08410 D73 -2.07967 -0.00011 0.00157 -0.02356 -0.02192 -2.10159 D74 1.13313 -0.00034 0.00087 -0.02315 -0.02221 1.11092 D75 0.01275 -0.00002 0.00123 -0.01719 -0.01603 -0.00328 D76 -3.05763 -0.00026 0.00053 -0.01678 -0.01632 -3.07395 D77 2.11715 -0.00031 0.00145 -0.02245 -0.02100 2.09616 D78 -0.95323 -0.00055 0.00075 -0.02204 -0.02129 -0.97452 D79 -0.60511 0.00026 -0.00077 0.02765 0.02693 -0.57818 D80 -2.76568 -0.00067 -0.00058 0.02150 0.02096 -2.74473 D81 1.44792 -0.00011 -0.00059 0.02248 0.02189 1.46981 Item Value Threshold Converged? Maximum Force 0.002387 0.002500 YES RMS Force 0.000616 0.001667 YES Maximum Displacement 0.182646 0.010000 NO RMS Displacement 0.034119 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362774 0.000000 3 C 6.092619 4.788893 0.000000 4 C 1.429904 2.375453 7.093911 0.000000 5 C 2.795665 2.428983 5.964165 2.326905 0.000000 6 C 5.386379 4.028014 1.512662 6.164408 4.702432 7 C 5.588486 4.324490 2.576314 6.140798 4.483759 8 C 4.750666 3.609399 3.788346 5.003606 3.083424 9 C 3.724915 2.477428 3.616820 4.159760 2.456075 10 N 2.414035 3.621567 8.381524 1.356633 3.541529 11 N 2.425087 2.768091 7.041486 1.325472 1.356486 12 N 2.361909 1.355086 4.670807 2.695648 1.430525 13 O 6.464439 5.202472 1.417543 7.551143 6.559154 14 O 6.949398 5.695585 3.269527 7.397254 5.544622 15 O 5.753705 4.694293 4.718654 5.756787 3.535944 16 O 4.026808 3.523232 6.224776 3.476368 1.233730 17 O 4.026720 2.665345 2.411183 4.864316 3.658203 18 H 1.081220 2.131923 6.498224 2.207309 3.876582 19 H 2.154538 1.080387 4.021658 3.390518 3.380312 20 H 7.065322 5.758052 1.104011 8.003719 6.727424 21 H 5.669409 4.464358 1.102303 6.762982 5.926614 22 H 6.046101 4.691600 2.146549 6.719137 5.052823 23 H 5.480678 4.308282 2.684617 6.124038 4.777460 24 H 4.456535 3.514069 4.432355 4.593081 2.890785 25 H 4.304760 3.166045 4.149384 4.569457 2.671957 26 H 3.315468 4.407041 9.114100 2.034068 3.799271 27 H 2.630926 3.973833 8.716090 2.069421 4.382477 28 H 7.058868 5.857927 1.948246 8.229935 7.391933 29 H 7.483864 6.233721 3.216758 8.032227 6.321958 30 H 5.433937 4.532155 5.439252 5.222012 2.919847 6 7 8 9 10 6 C 0.000000 7 C 1.542415 0.000000 8 C 2.424568 1.556027 0.000000 9 C 2.273580 2.430645 1.562364 0.000000 10 N 7.504643 7.453773 6.306069 5.515279 0.000000 11 N 5.894789 5.698054 4.348774 3.695676 2.283008 12 N 3.546574 3.604542 2.542686 1.467819 4.051929 13 O 2.389415 3.792012 4.786596 4.234205 8.812108 14 O 2.474964 1.411890 2.466534 3.589509 8.703497 15 O 3.275959 2.440836 1.398173 2.449660 7.014347 16 O 4.811227 4.404599 2.868061 2.659443 4.573594 17 O 1.434205 2.343405 2.402656 1.413104 6.193752 18 H 6.010144 6.323454 5.655428 4.606655 2.701994 19 H 3.547187 4.107929 3.786626 2.634388 4.552607 20 H 2.124632 2.733780 4.185477 4.361502 9.300630 21 H 2.139938 2.855951 3.985267 3.811108 7.984791 22 H 1.099605 2.160046 2.823327 2.634334 8.072666 23 H 2.160657 1.100233 2.164348 2.988597 7.373072 24 H 3.252481 2.193304 1.100062 2.188386 5.809852 25 H 2.737759 3.072433 2.164370 1.098127 5.891415 26 H 8.130933 7.987791 6.719604 6.025216 1.007880 27 H 7.979062 8.033305 7.004337 6.129883 1.005517 28 H 3.228653 4.506773 5.611914 5.112872 9.449280 29 H 2.870743 1.941407 3.255420 4.326868 9.322058 30 H 3.954598 3.250488 1.886452 2.552031 6.418104 11 12 13 14 15 11 N 0.000000 12 N 2.386255 0.000000 13 O 7.588460 5.226052 0.000000 14 O 6.812822 4.855034 4.430737 0.000000 15 O 4.841890 3.440435 5.607358 2.634167 0.000000 16 O 2.290826 2.285277 6.878071 5.203315 2.814600 17 O 4.729226 2.344959 2.914386 3.596915 3.460228 18 H 3.402096 3.346160 6.768080 7.718906 6.739289 19 H 3.846050 2.070351 4.335932 5.505250 4.989746 20 H 7.862906 5.520434 2.090324 2.952315 4.950889 21 H 6.866914 4.583280 2.094190 3.767576 5.132327 22 H 6.319176 4.046529 2.568663 2.595784 3.223894 23 H 5.841175 3.837230 4.046833 2.076870 3.269003 24 H 3.965809 2.559034 5.532580 3.101796 2.074112 25 H 3.943603 2.085966 4.532035 3.951262 2.429217 26 H 2.444754 4.602221 9.574275 9.161528 7.262606 27 H 3.208887 4.669102 9.069396 9.339596 7.816138 28 H 8.365251 6.021278 0.969131 5.084384 6.485853 29 H 7.543983 5.538018 4.450063 0.968143 3.574785 30 H 4.171894 3.193961 6.242884 3.602600 0.978404 16 17 18 19 20 16 O 0.000000 17 O 4.051905 0.000000 18 H 5.107910 4.655862 0.000000 19 H 4.354515 2.219474 2.513685 0.000000 20 H 6.850291 3.338408 7.502397 5.047056 0.000000 21 H 6.354168 2.588813 5.958117 3.620910 1.784129 22 H 4.967827 2.085541 6.726868 4.295591 2.521493 23 H 4.885015 2.733759 6.107757 4.020162 2.818257 24 H 2.811608 3.041523 5.353872 3.841029 4.826829 25 H 2.571436 2.074037 5.217148 3.390198 4.849015 26 H 4.639448 6.860309 3.699510 5.401318 10.001247 27 H 5.481751 6.628754 2.496741 4.755528 9.674225 28 H 7.769845 3.750164 7.245954 4.907549 2.358320 29 H 6.069453 4.104115 8.171111 5.927165 2.628421 30 H 1.984858 3.817908 6.475947 5.023258 5.790977 21 22 23 24 25 21 H 0.000000 22 H 3.050384 0.000000 23 H 2.541476 3.047629 0.000000 24 H 4.377749 3.838600 2.293026 0.000000 25 H 4.563150 2.647783 3.855718 2.961970 0.000000 26 H 8.776726 8.630604 7.968916 6.202518 6.295343 27 H 8.240755 8.596886 7.879934 6.519588 6.553981 28 H 2.321205 3.480845 4.596619 6.283329 5.475708 29 H 3.625461 3.117437 2.176983 3.739135 4.789396 30 H 5.789148 3.911180 3.982751 2.277005 2.381474 26 27 28 29 30 26 H 0.000000 27 H 1.735759 0.000000 28 H 10.258028 9.632889 0.000000 29 H 9.831149 9.904299 4.944487 0.000000 30 H 6.564619 7.278739 7.148902 4.532624 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725820 -1.667713 0.377860 2 6 0 -1.417471 -1.370526 0.139000 3 6 0 3.365228 -1.566509 0.283498 4 6 0 -3.661964 -0.597571 0.226012 5 6 0 -2.011992 0.926029 -0.382859 6 6 0 2.485639 -0.434192 -0.198504 7 6 0 2.306993 0.723943 0.804418 8 6 0 0.945756 1.346976 0.380054 9 6 0 0.340553 0.237959 -0.539072 10 7 0 -4.979871 -0.808366 0.469195 11 7 0 -3.312187 0.628722 -0.135566 12 7 0 -1.046618 -0.116283 -0.215403 13 8 0 3.582125 -2.475227 -0.782624 14 8 0 3.358958 1.665293 0.778698 15 8 0 1.130312 2.545977 -0.315088 16 8 0 -1.607109 2.038843 -0.728988 17 8 0 1.150299 -0.912896 -0.409816 18 1 0 -3.028126 -2.667378 0.657713 19 1 0 -0.620756 -2.096408 0.213668 20 1 0 4.313901 -1.124621 0.635058 21 1 0 2.878294 -2.053583 1.144153 22 1 0 2.893074 -0.025880 -1.134672 23 1 0 2.184935 0.298584 1.811734 24 1 0 0.300248 1.482636 1.260424 25 1 0 0.361008 0.613913 -1.570635 26 1 0 -5.623638 -0.060964 0.262368 27 1 0 -5.341461 -1.728133 0.654523 28 1 0 4.112860 -3.211983 -0.443911 29 1 0 4.034885 1.372382 1.406891 30 1 0 0.227299 2.786628 -0.604793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8663730 0.2797310 0.2243863 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.3924813204 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120752654 A.U. after 12 cycles Convg = 0.3162D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001679004 RMS 0.000413524 Step number 11 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 2.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00238 0.00799 0.00992 0.01295 Eigenvalues --- 0.01396 0.01915 0.02168 0.02287 0.02577 Eigenvalues --- 0.02624 0.02663 0.02719 0.02864 0.02925 Eigenvalues --- 0.03142 0.03369 0.03934 0.04180 0.04952 Eigenvalues --- 0.05152 0.05262 0.05441 0.05826 0.05923 Eigenvalues --- 0.06051 0.06117 0.06285 0.06757 0.08089 Eigenvalues --- 0.08656 0.10694 0.11156 0.13672 0.13822 Eigenvalues --- 0.14677 0.15816 0.15986 0.16000 0.16003 Eigenvalues --- 0.16009 0.16059 0.17699 0.18344 0.19651 Eigenvalues --- 0.21035 0.22159 0.22558 0.24509 0.24809 Eigenvalues --- 0.25103 0.25265 0.26238 0.27510 0.28133 Eigenvalues --- 0.29090 0.33794 0.34127 0.34166 0.34297 Eigenvalues --- 0.34558 0.34608 0.36542 0.38465 0.38617 Eigenvalues --- 0.41366 0.41904 0.42637 0.47468 0.48526 Eigenvalues --- 0.49318 0.51247 0.51267 0.51537 0.52474 Eigenvalues --- 0.54917 0.55613 0.60998 0.61118 0.62918 Eigenvalues --- 0.67224 0.69608 0.74673 0.952181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.061 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.27585 -0.43878 0.16293 Cosine: 0.556 > 0.500 Length: 1.766 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01841458 RMS(Int)= 0.00013486 Iteration 2 RMS(Cart)= 0.00020766 RMS(Int)= 0.00007102 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57527 -0.00021 -0.00024 -0.00072 -0.00096 2.57431 R2 2.70213 0.00165 0.00092 0.00414 0.00506 2.70718 R3 2.04321 0.00148 0.00057 0.00318 0.00375 2.04695 R4 2.56074 0.00098 0.00064 0.00249 0.00313 2.56387 R5 2.04163 0.00142 0.00055 0.00289 0.00344 2.04508 R6 2.85852 -0.00039 -0.00004 -0.00146 -0.00150 2.85702 R7 2.67877 0.00015 0.00017 0.00086 0.00103 2.67980 R8 2.08628 0.00002 -0.00010 -0.00019 -0.00029 2.08599 R9 2.08305 0.00011 -0.00000 0.00030 0.00030 2.08335 R10 2.56366 0.00168 0.00045 0.00260 0.00306 2.56672 R11 2.50478 0.00005 -0.00005 -0.00027 -0.00032 2.50446 R12 2.56339 0.00162 0.00076 0.00330 0.00406 2.56744 R13 2.70330 0.00013 -0.00063 -0.00126 -0.00189 2.70141 R14 2.33141 0.00080 0.00048 0.00127 0.00175 2.33317 R15 2.91474 0.00002 0.00071 0.00068 0.00141 2.91615 R16 2.71025 0.00017 0.00017 0.00144 0.00152 2.71178 R17 2.07795 -0.00000 0.00007 -0.00001 0.00007 2.07802 R18 2.94047 -0.00109 -0.00140 -0.00659 -0.00790 2.93256 R19 2.66808 -0.00005 0.00023 0.00013 0.00036 2.66845 R20 2.07914 0.00026 0.00018 0.00090 0.00108 2.08022 R21 2.95244 0.00063 -0.00034 0.00303 0.00272 2.95516 R22 2.64216 0.00042 0.00061 0.00344 0.00405 2.64621 R23 2.07882 -0.00039 -0.00033 -0.00191 -0.00223 2.07658 R24 2.77378 0.00036 -0.00028 0.00014 -0.00015 2.77363 R25 2.67038 -0.00026 0.00005 -0.00046 -0.00047 2.66991 R26 2.07516 -0.00002 -0.00002 -0.00001 -0.00003 2.07513 R27 1.90462 0.00149 0.00051 0.00267 0.00317 1.90779 R28 1.90015 0.00144 0.00053 0.00270 0.00323 1.90338 R29 1.83139 -0.00015 -0.00006 -0.00038 -0.00044 1.83095 R30 1.82953 -0.00012 0.00002 -0.00031 -0.00029 1.82923 R31 1.84892 0.00025 0.00050 0.00131 0.00182 1.85073 A1 2.03390 -0.00004 -0.00009 -0.00028 -0.00039 2.03350 A2 2.11230 0.00003 0.00008 0.00035 0.00043 2.11273 A3 2.13695 0.00001 0.00001 -0.00007 -0.00004 2.13690 A4 2.10648 -0.00012 -0.00015 -0.00118 -0.00134 2.10514 A5 2.15239 0.00078 0.00117 0.00618 0.00736 2.15975 A6 2.02431 -0.00066 -0.00103 -0.00500 -0.00602 2.01830 A7 1.90624 -0.00028 -0.00043 -0.00164 -0.00207 1.90417 A8 1.87708 -0.00013 0.00024 -0.00110 -0.00086 1.87622 A9 1.89937 0.00002 0.00004 0.00028 0.00032 1.89969 A10 1.94400 0.00022 0.00023 0.00142 0.00165 1.94565 A11 1.95147 0.00015 -0.00019 0.00049 0.00030 1.95177 A12 1.88370 0.00000 0.00014 0.00049 0.00063 1.88433 A13 2.09518 -0.00041 -0.00056 -0.00245 -0.00301 2.09217 A14 2.15149 0.00032 0.00026 0.00208 0.00232 2.15381 A15 2.03645 0.00009 0.00031 0.00039 0.00071 2.03716 A16 2.05533 0.00003 0.00027 0.00166 0.00187 2.05720 A17 2.16929 0.00042 -0.00051 0.00004 -0.00051 2.16878 A18 2.05849 -0.00044 0.00022 -0.00147 -0.00128 2.05720 A19 2.00669 -0.00023 -0.00061 -0.00277 -0.00351 2.00318 A20 1.91612 0.00021 0.00008 0.00048 0.00052 1.91663 A21 1.91111 0.00003 0.00003 -0.00023 -0.00016 1.91095 A22 1.81170 -0.00005 0.00093 -0.00019 0.00090 1.81260 A23 1.89408 0.00013 0.00071 0.00316 0.00391 1.89799 A24 1.92143 -0.00009 -0.00119 -0.00040 -0.00162 1.91980 A25 1.79736 0.00024 0.00156 0.00484 0.00680 1.80416 A26 1.98502 0.00002 -0.00034 0.00180 0.00129 1.98631 A27 1.89428 -0.00021 -0.00064 -0.00652 -0.00722 1.88706 A28 1.96046 -0.00012 -0.00050 0.00090 0.00024 1.96071 A29 1.88330 -0.00015 -0.00020 -0.00287 -0.00314 1.88016 A30 1.93596 0.00020 0.00016 0.00154 0.00177 1.93773 A31 1.78759 0.00008 0.00049 0.00005 0.00092 1.78851 A32 1.94280 -0.00001 0.00011 0.00066 0.00069 1.94349 A33 1.92245 -0.00010 0.00052 -0.00014 0.00024 1.92270 A34 1.94697 -0.00012 -0.00083 -0.00325 -0.00419 1.94277 A35 1.90820 0.00017 0.00046 0.00833 0.00869 1.91689 A36 1.94937 -0.00002 -0.00065 -0.00499 -0.00557 1.94380 A37 1.99069 0.00076 0.00131 0.00778 0.00899 1.99968 A38 1.87792 -0.00017 -0.00023 0.00019 0.00017 1.87809 A39 1.87800 0.00004 -0.00038 0.00076 0.00035 1.87836 A40 1.90162 -0.00044 -0.00173 -0.00046 -0.00227 1.89935 A41 1.88323 -0.00035 0.00037 -0.00448 -0.00408 1.87915 A42 1.93272 0.00018 0.00071 -0.00401 -0.00339 1.92933 A43 2.05838 -0.00021 -0.00003 -0.00189 -0.00186 2.05652 A44 2.12294 0.00022 0.00038 0.00097 0.00141 2.12435 A45 2.07882 -0.00005 0.00002 -0.00077 -0.00068 2.07813 A46 2.10069 -0.00049 -0.00050 -0.00307 -0.00360 2.09709 A47 2.11803 0.00032 0.00022 0.00123 0.00143 2.11946 A48 2.14086 0.00020 0.00013 0.00393 0.00407 2.14493 A49 2.02206 -0.00052 -0.00011 -0.00470 -0.00481 2.01725 A50 1.88418 0.00019 0.00004 0.00127 0.00131 1.88549 A51 1.88247 0.00012 -0.00004 0.00044 0.00039 1.88286 A52 1.80937 -0.00090 -0.00008 -0.00633 -0.00642 1.80295 A53 1.84956 0.00000 0.00201 0.00323 0.00536 1.85492 D1 0.00635 0.00022 0.00075 0.00944 0.01017 0.01652 D2 -3.13301 0.00018 0.00134 0.00568 0.00697 -3.12604 D3 3.13798 0.00017 0.00090 0.00894 0.00985 -3.13535 D4 -0.00137 0.00013 0.00150 0.00518 0.00665 0.00528 D5 -3.12121 -0.00016 -0.00338 -0.01049 -0.01385 -3.13506 D6 0.00796 -0.00016 -0.00287 -0.00856 -0.01141 -0.00344 D7 0.03049 -0.00011 -0.00354 -0.00999 -0.01353 0.01696 D8 -3.12352 -0.00012 -0.00303 -0.00805 -0.01109 -3.13461 D9 -0.02727 0.00006 0.00383 0.00400 0.00781 -0.01946 D10 -3.09412 0.00000 -0.00115 -0.00353 -0.00476 -3.09888 D11 3.11224 0.00010 0.00328 0.00751 0.01078 3.12302 D12 0.04539 0.00004 -0.00169 -0.00003 -0.00179 0.04360 D13 -3.01483 -0.00002 -0.00296 -0.00239 -0.00531 -3.02015 D14 1.23386 0.00004 -0.00381 -0.00073 -0.00459 1.22926 D15 -0.87751 0.00000 -0.00243 -0.00040 -0.00281 -0.88033 D16 -0.90278 0.00001 -0.00279 -0.00228 -0.00504 -0.90782 D17 -2.93728 0.00007 -0.00365 -0.00062 -0.00432 -2.94159 D18 1.23454 0.00003 -0.00226 -0.00029 -0.00254 1.23201 D19 1.13356 -0.00005 -0.00248 -0.00215 -0.00459 1.12897 D20 -0.90094 0.00001 -0.00334 -0.00049 -0.00387 -0.90481 D21 -3.01231 -0.00002 -0.00195 -0.00016 -0.00209 -3.01440 D22 -3.09749 -0.00014 -0.00207 -0.01028 -0.01235 -3.10983 D23 1.11490 0.00006 -0.00223 -0.00874 -0.01097 1.10393 D24 -0.99429 -0.00019 -0.00243 -0.01071 -0.01314 -1.00743 D25 -3.03457 -0.00015 -0.00619 -0.01281 -0.01900 -3.05357 D26 -0.12416 -0.00040 -0.00335 -0.02126 -0.02462 -0.14878 D27 0.11864 -0.00015 -0.00666 -0.01464 -0.02130 0.09735 D28 3.02905 -0.00040 -0.00383 -0.02309 -0.02692 3.00213 D29 -0.00052 -0.00020 0.00016 -0.00680 -0.00664 -0.00716 D30 3.12905 -0.00021 0.00064 -0.00495 -0.00429 3.12476 D31 -0.01971 0.00048 0.00437 0.02004 0.02439 0.00469 D32 3.13544 -0.00022 0.00885 0.00011 0.00890 -3.13884 D33 0.03404 -0.00042 -0.00645 -0.01909 -0.02557 0.00847 D34 3.10572 -0.00033 -0.00174 -0.01171 -0.01353 3.09219 D35 -3.12023 0.00024 -0.01064 -0.00044 -0.01108 -3.13132 D36 -0.04856 0.00032 -0.00592 0.00694 0.00096 -0.04760 D37 -2.70501 0.00006 0.00845 0.00958 0.01804 -2.68697 D38 1.45207 0.00003 0.00821 0.00431 0.01250 1.46457 D39 -0.71170 -0.00008 0.00874 0.00599 0.01475 -0.69695 D40 -0.61183 0.00015 0.00884 0.00852 0.01735 -0.59448 D41 -2.73794 0.00012 0.00861 0.00325 0.01182 -2.72612 D42 1.38148 0.00001 0.00914 0.00493 0.01406 1.39554 D43 1.43172 0.00008 0.00827 0.00938 0.01770 1.44942 D44 -0.69439 0.00005 0.00804 0.00412 0.01216 -0.68222 D45 -2.85816 -0.00006 0.00857 0.00579 0.01441 -2.84375 D46 2.90222 -0.00035 -0.00736 -0.01324 -0.02053 2.88169 D47 0.74854 -0.00016 -0.00724 -0.01009 -0.01716 0.73138 D48 -1.27583 -0.00024 -0.00802 -0.01347 -0.02142 -1.29725 D49 0.26280 -0.00012 -0.00681 -0.00404 -0.01084 0.25196 D50 -1.81976 -0.00003 -0.00620 -0.00057 -0.00678 -1.82654 D51 2.29130 0.00007 -0.00581 0.00548 -0.00028 2.29102 D52 2.40543 -0.00000 -0.00650 0.00169 -0.00479 2.40064 D53 0.32287 0.00009 -0.00588 0.00516 -0.00073 0.32214 D54 -1.84926 0.00019 -0.00549 0.01122 0.00577 -1.84349 D55 -1.73846 0.00006 -0.00676 0.00222 -0.00458 -1.74303 D56 2.46216 0.00016 -0.00615 0.00569 -0.00051 2.46165 D57 0.29003 0.00026 -0.00576 0.01175 0.00599 0.29602 D58 -1.55984 0.00010 0.01141 0.00777 0.01933 -1.54051 D59 2.69045 -0.00014 0.00996 -0.00029 0.00952 2.69998 D60 0.58120 -0.00001 0.01044 0.00168 0.01213 0.59333 D61 2.28230 -0.00010 0.00146 0.00358 0.00504 2.28734 D62 0.17075 0.00009 0.00297 -0.00093 0.00203 0.17278 D63 -1.91250 -0.00004 0.00248 0.00329 0.00574 -1.90676 D64 -1.92125 -0.00012 0.00153 0.00285 0.00441 -1.91684 D65 2.25039 0.00008 0.00304 -0.00166 0.00139 2.25178 D66 0.16713 -0.00006 0.00255 0.00256 0.00510 0.17224 D67 0.24355 -0.00011 0.00043 0.00018 0.00057 0.24413 D68 -1.86799 0.00009 0.00194 -0.00433 -0.00244 -1.87043 D69 2.33194 -0.00005 0.00144 -0.00011 0.00127 2.33321 D70 3.04220 -0.00001 -0.01716 -0.00368 -0.02068 3.02152 D71 1.05731 -0.00003 -0.01737 -0.00219 -0.01972 1.03760 D72 -1.08410 -0.00015 -0.01688 -0.00703 -0.02392 -1.10802 D73 -2.10159 0.00035 0.00445 0.02357 0.02794 -2.07365 D74 1.11092 0.00026 -0.00031 0.01621 0.01583 1.12675 D75 -0.00328 0.00032 0.00379 0.02860 0.03246 0.02919 D76 -3.07395 0.00023 -0.00097 0.02123 0.02035 -3.05360 D77 2.09616 0.00007 0.00386 0.02088 0.02473 2.12089 D78 -0.97452 -0.00002 -0.00090 0.01352 0.01262 -0.96189 D79 -0.57818 0.00006 0.00232 0.00614 0.00838 -0.56980 D80 -2.74473 -0.00049 0.00189 -0.00321 -0.00133 -2.74606 D81 1.46981 0.00010 0.00210 0.00495 0.00704 1.47686 Item Value Threshold Converged? Maximum Force 0.001679 0.002500 YES RMS Force 0.000414 0.001667 YES Maximum Displacement 0.068343 0.010000 NO RMS Displacement 0.018433 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362268 0.000000 3 C 6.079307 4.775854 0.000000 4 C 1.432580 2.377037 7.086533 0.000000 5 C 2.796580 2.430512 5.959165 2.326223 0.000000 6 C 5.386344 4.027843 1.511870 6.167692 4.705420 7 C 5.589757 4.323593 2.573395 6.151968 4.492738 8 C 4.752311 3.610060 3.783767 5.014456 3.096997 9 C 3.726858 2.481542 3.617058 4.158784 2.451461 10 N 2.415666 3.623207 8.375704 1.358250 3.543818 11 N 2.428835 2.772589 7.040040 1.325303 1.358633 12 N 2.362003 1.356743 4.664373 2.695190 1.429525 13 O 6.447553 5.188035 1.418090 7.535512 6.549937 14 O 6.950588 5.694887 3.274402 7.407941 5.552845 15 O 5.753863 4.695624 4.725200 5.760156 3.540890 16 O 4.028549 3.524974 6.221268 3.476867 1.234658 17 O 4.028632 2.668097 2.411614 4.863527 3.652686 18 H 1.083202 2.133382 6.483198 2.211379 3.879545 19 H 2.159819 1.082207 3.997255 3.396335 3.380399 20 H 7.053106 5.745876 1.103858 7.999997 6.726335 21 H 5.648244 4.442744 1.102463 6.750481 5.914829 22 H 6.053913 4.700258 2.145767 6.727711 5.064132 23 H 5.482434 4.305700 2.668726 6.142492 4.792807 24 H 4.466923 3.521182 4.421417 4.621653 2.924289 25 H 4.309259 3.174836 4.156623 4.561732 2.657420 26 H 3.319200 4.410256 9.109834 2.035773 3.801724 27 H 2.634160 3.975993 8.709541 2.073105 4.385260 28 H 7.044485 5.845930 1.949441 8.217641 7.385018 29 H 7.487326 6.233375 3.211378 8.048950 6.334808 30 H 5.422143 4.521032 5.434805 5.212921 2.912617 6 7 8 9 10 6 C 0.000000 7 C 1.543162 0.000000 8 C 2.428404 1.551846 0.000000 9 C 2.278613 2.429416 1.563806 0.000000 10 N 7.510058 7.470479 6.321579 5.515971 0.000000 11 N 5.901960 5.716177 4.368461 3.694928 2.284746 12 N 3.549279 3.609878 2.551226 1.467740 4.053248 13 O 2.387441 3.789997 4.786564 4.236781 8.794692 14 O 2.476798 1.412081 2.463344 3.587109 8.720435 15 O 3.285588 2.439598 1.400314 2.449119 7.021573 16 O 4.813121 4.412320 2.882902 2.651222 4.577617 17 O 1.435010 2.345451 2.403807 1.412856 6.194246 18 H 6.010482 6.321457 5.654034 4.612145 2.703004 19 H 3.536760 4.091836 3.774050 2.635147 4.559186 20 H 2.123188 2.730950 4.181459 4.362122 9.299522 21 H 2.139601 2.850406 3.971065 3.804661 7.974987 22 H 1.099642 2.163632 2.840784 2.649754 8.081872 23 H 2.156339 1.100807 2.158745 2.988179 7.399081 24 H 3.254759 2.188911 1.098881 2.195199 5.844946 25 H 2.744275 3.068571 2.165889 1.098113 5.883363 26 H 8.137028 8.005569 6.736641 6.025240 1.009559 27 H 7.984243 8.051663 7.020793 6.131663 1.007227 28 H 3.227549 4.504839 5.610930 5.117005 9.435274 29 H 2.863974 1.941727 3.253600 4.324304 9.346679 30 H 3.953316 3.245256 1.884433 2.536333 6.413478 11 12 13 14 15 11 N 0.000000 12 N 2.388554 0.000000 13 O 7.577829 5.216868 0.000000 14 O 6.830276 4.859560 4.436450 0.000000 15 O 4.850574 3.444416 5.620591 2.631978 0.000000 16 O 2.293250 2.284294 6.871682 5.210288 2.819570 17 O 4.727984 2.342792 2.910262 3.597189 3.460926 18 H 3.407027 3.348691 6.751870 7.717025 6.739050 19 H 3.851889 2.069446 4.315518 5.490267 4.982831 20 H 7.866606 5.516495 2.091828 2.959137 4.959088 21 H 6.860834 4.569999 2.094997 3.770407 5.128000 22 H 6.331188 4.057556 2.567000 2.597889 3.250221 23 H 5.869321 3.845391 4.032402 2.078715 3.266822 24 H 4.009050 2.580582 5.526519 3.095719 2.071212 25 H 3.929524 2.082882 4.545014 3.944609 2.427331 26 H 2.444913 4.603955 9.558671 9.179533 7.270090 27 H 3.211372 4.670969 9.048493 9.358345 7.824692 28 H 8.357903 6.014676 0.968899 5.088917 6.497302 29 H 7.568596 5.544576 4.442495 0.967989 3.574104 30 H 4.168289 3.183717 6.242904 3.601334 0.979365 16 17 18 19 20 16 O 0.000000 17 O 4.042929 0.000000 18 H 5.111747 4.662235 0.000000 19 H 4.353043 2.219735 2.522294 0.000000 20 H 6.851156 3.338698 7.486562 5.021411 0.000000 21 H 6.343841 2.591117 5.933560 3.586450 1.784543 22 H 4.978793 2.085115 6.736148 4.295426 2.518858 23 H 4.899995 2.737987 6.102237 3.996931 2.800974 24 H 2.846802 3.048299 5.356319 3.829591 4.814605 25 H 2.548427 2.071438 5.229587 3.402157 4.855785 26 H 4.643487 6.860000 3.703636 5.408993 10.002153 27 H 5.486043 6.630008 2.499472 4.763700 9.672508 28 H 7.765097 3.751088 7.231359 4.889780 2.357029 29 H 6.081348 4.102446 8.169758 5.909247 2.621853 30 H 1.980627 3.803831 6.464597 5.005761 5.790942 21 22 23 24 25 21 H 0.000000 22 H 3.050157 0.000000 23 H 2.522670 3.045433 0.000000 24 H 4.356032 3.853023 2.286486 0.000000 25 H 4.563637 2.667030 3.853379 2.967620 0.000000 26 H 8.768272 8.640854 7.997055 6.240428 6.284840 27 H 8.232028 8.603910 7.908270 6.555822 6.546937 28 H 2.327478 3.476727 4.582204 6.275856 5.489547 29 H 3.625025 3.104032 2.182316 3.736978 4.781364 30 H 5.773431 3.926900 3.978539 2.278104 2.362112 26 27 28 29 30 26 H 0.000000 27 H 1.738330 0.000000 28 H 10.245755 9.615716 0.000000 29 H 9.857717 9.930836 4.935822 0.000000 30 H 6.561362 7.274666 7.148072 4.533914 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722637 -1.660582 0.402701 2 6 0 -1.414900 -1.364452 0.162070 3 6 0 3.354817 -1.576809 0.278185 4 6 0 -3.663165 -0.595082 0.222694 5 6 0 -2.011960 0.928051 -0.381377 6 6 0 2.487430 -0.438184 -0.208565 7 6 0 2.318928 0.721349 0.795645 8 6 0 0.956517 1.347447 0.395566 9 6 0 0.338846 0.248940 -0.530314 10 7 0 -4.984184 -0.812951 0.451356 11 7 0 -3.317193 0.627835 -0.153078 12 7 0 -1.046848 -0.112213 -0.208318 13 8 0 3.559699 -2.491711 -0.785750 14 8 0 3.372019 1.661502 0.762698 15 8 0 1.132426 2.553781 -0.293412 16 8 0 -1.605333 2.040331 -0.730473 17 8 0 1.147383 -0.904694 -0.422799 18 1 0 -3.023634 -2.656447 0.704326 19 1 0 -0.610157 -2.082895 0.248108 20 1 0 4.307839 -1.142476 0.626907 21 1 0 2.863192 -2.055185 1.141252 22 1 0 2.900273 -0.037080 -1.145521 23 1 0 2.206623 0.289253 1.801853 24 1 0 0.325975 1.482722 1.285317 25 1 0 0.352438 0.634571 -1.558397 26 1 0 -5.628598 -0.064875 0.240826 27 1 0 -5.346390 -1.736834 0.623846 28 1 0 4.092123 -3.228149 -0.449672 29 1 0 4.059871 1.358778 1.372797 30 1 0 0.225196 2.782175 -0.583111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8645295 0.2798206 0.2242303 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1294.9385497486 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120843337 A.U. after 11 cycles Convg = 0.9092D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000774552 RMS 0.000179138 Step number 12 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.76D-01 RLast= 1.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00239 0.00732 0.01004 0.01247 Eigenvalues --- 0.01402 0.01895 0.02177 0.02356 0.02561 Eigenvalues --- 0.02640 0.02684 0.02707 0.02859 0.02936 Eigenvalues --- 0.03152 0.03395 0.03987 0.04186 0.05144 Eigenvalues --- 0.05251 0.05304 0.05401 0.05850 0.05925 Eigenvalues --- 0.06055 0.06132 0.06261 0.06778 0.08118 Eigenvalues --- 0.08732 0.10826 0.11145 0.13680 0.13828 Eigenvalues --- 0.14730 0.15855 0.15989 0.16000 0.16005 Eigenvalues --- 0.16022 0.16082 0.18328 0.18921 0.19689 Eigenvalues --- 0.21075 0.22215 0.22572 0.24409 0.24968 Eigenvalues --- 0.25114 0.25701 0.26491 0.27513 0.28521 Eigenvalues --- 0.29362 0.33802 0.34139 0.34244 0.34303 Eigenvalues --- 0.34556 0.34607 0.36417 0.38484 0.38755 Eigenvalues --- 0.41402 0.41944 0.42548 0.47533 0.48531 Eigenvalues --- 0.49174 0.51266 0.51330 0.51570 0.52608 Eigenvalues --- 0.54916 0.55503 0.60983 0.61147 0.62875 Eigenvalues --- 0.67136 0.69656 0.73784 0.956261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.039 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.79302 0.41656 -0.17892 -0.03067 Cosine: 0.766 > 0.500 Length: 1.154 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02115479 RMS(Int)= 0.00017284 Iteration 2 RMS(Cart)= 0.00029237 RMS(Int)= 0.00004100 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57431 -0.00027 0.00027 -0.00058 -0.00031 2.57400 R2 2.70718 -0.00009 -0.00060 0.00070 0.00010 2.70728 R3 2.04695 0.00005 -0.00060 0.00097 0.00037 2.04733 R4 2.56387 -0.00013 -0.00055 0.00026 -0.00030 2.56358 R5 2.04508 0.00015 -0.00053 0.00107 0.00055 2.04562 R6 2.85702 0.00021 0.00000 0.00026 0.00026 2.85728 R7 2.67980 -0.00032 0.00012 -0.00066 -0.00053 2.67927 R8 2.08599 0.00013 -0.00011 0.00024 0.00013 2.08612 R9 2.08335 0.00001 -0.00005 0.00011 0.00006 2.08341 R10 2.56672 0.00017 -0.00036 0.00094 0.00058 2.56730 R11 2.50446 -0.00032 0.00017 -0.00043 -0.00026 2.50420 R12 2.56744 0.00016 -0.00053 0.00086 0.00033 2.56777 R13 2.70141 -0.00003 0.00013 0.00001 0.00015 2.70156 R14 2.33317 -0.00043 -0.00010 -0.00002 -0.00012 2.33305 R15 2.91615 0.00008 -0.00074 -0.00022 -0.00095 2.91520 R16 2.71178 -0.00024 0.00015 -0.00026 -0.00007 2.71171 R17 2.07802 -0.00009 0.00003 -0.00027 -0.00025 2.07778 R18 2.93256 0.00032 -0.00003 -0.00065 -0.00072 2.93185 R19 2.66845 -0.00040 0.00008 -0.00108 -0.00100 2.66745 R20 2.08022 0.00013 -0.00024 0.00061 0.00038 2.08060 R21 2.95516 -0.00077 0.00020 -0.00058 -0.00041 2.95475 R22 2.64621 0.00009 0.00041 0.00029 0.00070 2.64691 R23 2.07658 0.00037 -0.00011 0.00017 0.00006 2.07664 R24 2.77363 0.00008 -0.00061 0.00080 0.00019 2.77382 R25 2.66991 0.00004 0.00044 -0.00033 0.00012 2.67003 R26 2.07513 -0.00013 -0.00001 -0.00021 -0.00022 2.07491 R27 1.90779 0.00002 -0.00044 0.00075 0.00031 1.90810 R28 1.90338 -0.00016 -0.00037 0.00047 0.00010 1.90348 R29 1.83095 0.00010 0.00003 0.00010 0.00013 1.83108 R30 1.82923 0.00010 -0.00015 0.00010 -0.00005 1.82918 R31 1.85073 -0.00025 -0.00017 0.00001 -0.00016 1.85058 A1 2.03350 0.00004 0.00003 0.00002 0.00006 2.03356 A2 2.11273 0.00010 -0.00018 0.00084 0.00066 2.11339 A3 2.13690 -0.00013 0.00015 -0.00085 -0.00071 2.13620 A4 2.10514 -0.00009 0.00009 -0.00077 -0.00067 2.10447 A5 2.15975 0.00007 -0.00095 0.00223 0.00127 2.16102 A6 2.01830 0.00002 0.00087 -0.00146 -0.00060 2.01769 A7 1.90417 0.00023 0.00012 0.00082 0.00094 1.90510 A8 1.87622 -0.00001 -0.00002 -0.00045 -0.00046 1.87576 A9 1.89969 -0.00005 0.00012 0.00017 0.00029 1.89998 A10 1.94565 -0.00012 -0.00026 -0.00033 -0.00059 1.94506 A11 1.95177 -0.00002 -0.00033 0.00036 0.00003 1.95180 A12 1.88433 -0.00003 0.00037 -0.00060 -0.00022 1.88410 A13 2.09217 -0.00007 0.00039 -0.00087 -0.00048 2.09169 A14 2.15381 0.00006 -0.00029 0.00076 0.00048 2.15429 A15 2.03716 0.00000 -0.00011 0.00009 -0.00002 2.03714 A16 2.05720 -0.00026 -0.00022 -0.00048 -0.00068 2.05652 A17 2.16878 0.00023 -0.00001 0.00076 0.00076 2.16954 A18 2.05720 0.00003 0.00020 -0.00028 -0.00008 2.05713 A19 2.00318 -0.00020 0.00105 -0.00154 -0.00042 2.00276 A20 1.91663 -0.00014 0.00033 -0.00014 0.00021 1.91684 A21 1.91095 0.00005 0.00004 0.00045 0.00046 1.91142 A22 1.81260 0.00017 -0.00178 -0.00198 -0.00384 1.80876 A23 1.89799 0.00006 0.00004 0.00194 0.00195 1.89995 A24 1.91980 0.00008 0.00025 0.00130 0.00158 1.92138 A25 1.80416 -0.00037 -0.00109 -0.00198 -0.00328 1.80088 A26 1.98631 0.00025 0.00040 0.00164 0.00211 1.98842 A27 1.88706 0.00012 -0.00045 -0.00019 -0.00060 1.88646 A28 1.96071 -0.00005 0.00103 0.00019 0.00127 1.96198 A29 1.88016 0.00019 -0.00023 -0.00033 -0.00051 1.87965 A30 1.93773 -0.00014 0.00022 0.00044 0.00062 1.93835 A31 1.78851 0.00004 -0.00089 -0.00088 -0.00201 1.78650 A32 1.94349 0.00000 -0.00040 0.00100 0.00063 1.94412 A33 1.92270 -0.00000 0.00170 0.00001 0.00177 1.92446 A34 1.94277 -0.00004 -0.00116 -0.00111 -0.00220 1.94057 A35 1.91689 -0.00025 0.00103 -0.00088 0.00019 1.91708 A36 1.94380 0.00022 -0.00023 0.00163 0.00137 1.94517 A37 1.99968 -0.00059 -0.00110 -0.00169 -0.00272 1.99696 A38 1.87809 0.00028 0.00092 0.00097 0.00173 1.87983 A39 1.87836 -0.00013 -0.00100 -0.00101 -0.00200 1.87636 A40 1.89935 0.00005 0.00041 0.00064 0.00109 1.90044 A41 1.87915 0.00021 0.00134 -0.00125 0.00006 1.87921 A42 1.92933 0.00020 -0.00061 0.00250 0.00195 1.93128 A43 2.05652 -0.00009 0.00014 -0.00189 -0.00182 2.05470 A44 2.12435 0.00000 -0.00053 -0.00031 -0.00091 2.12343 A45 2.07813 0.00000 -0.00020 -0.00088 -0.00115 2.07698 A46 2.09709 0.00005 0.00037 -0.00062 -0.00023 2.09686 A47 2.11946 0.00020 -0.00007 0.00111 0.00106 2.12053 A48 2.14493 -0.00036 0.00013 0.00037 0.00049 2.14543 A49 2.01725 0.00016 -0.00024 -0.00126 -0.00150 2.01575 A50 1.88549 -0.00002 -0.00028 0.00023 -0.00005 1.88544 A51 1.88286 0.00001 0.00021 0.00037 0.00058 1.88344 A52 1.80295 0.00051 0.00036 -0.00118 -0.00082 1.80213 A53 1.85492 -0.00035 -0.00041 -0.00131 -0.00183 1.85309 D1 0.01652 -0.00007 -0.00200 0.00051 -0.00149 0.01502 D2 -3.12604 0.00005 -0.00255 0.00351 0.00096 -3.12508 D3 -3.13535 -0.00004 -0.00129 0.00111 -0.00018 -3.13553 D4 0.00528 0.00009 -0.00184 0.00411 0.00227 0.00755 D5 -3.13506 0.00008 0.00316 0.00002 0.00318 -3.13189 D6 -0.00344 -0.00001 0.00276 -0.00177 0.00098 -0.00246 D7 0.01696 0.00005 0.00244 -0.00060 0.00184 0.01879 D8 -3.13461 -0.00005 0.00204 -0.00239 -0.00036 -3.13497 D9 -0.01946 0.00012 -0.00308 0.00425 0.00118 -0.01828 D10 -3.09888 0.00000 0.00044 -0.00024 0.00021 -3.09867 D11 3.12302 0.00001 -0.00256 0.00148 -0.00108 3.12194 D12 0.04360 -0.00011 0.00096 -0.00301 -0.00205 0.04155 D13 -3.02015 0.00006 -0.00146 0.00341 0.00193 -3.01822 D14 1.22926 0.00007 -0.00009 0.00699 0.00693 1.23619 D15 -0.88033 0.00003 -0.00063 0.00520 0.00456 -0.87577 D16 -0.90782 0.00004 -0.00170 0.00321 0.00149 -0.90633 D17 -2.94159 0.00005 -0.00034 0.00680 0.00648 -2.93511 D18 1.23201 0.00001 -0.00088 0.00500 0.00411 1.23612 D19 1.12897 -0.00002 -0.00121 0.00235 0.00113 1.13009 D20 -0.90481 -0.00001 0.00016 0.00594 0.00612 -0.89868 D21 -3.01440 -0.00006 -0.00038 0.00414 0.00375 -3.01064 D22 -3.10983 -0.00007 0.00196 -0.00625 -0.00430 -3.11413 D23 1.10393 -0.00013 0.00206 -0.00602 -0.00396 1.09997 D24 -1.00743 0.00001 0.00198 -0.00527 -0.00328 -1.01072 D25 -3.05357 0.00017 0.00310 0.00359 0.00668 -3.04689 D26 -0.14878 -0.00026 -0.00011 -0.01137 -0.01147 -0.16025 D27 0.09735 0.00026 0.00347 0.00526 0.00872 0.10607 D28 3.00213 -0.00017 0.00027 -0.00969 -0.00942 2.99271 D29 -0.00716 0.00003 0.00189 -0.00198 -0.00009 -0.00725 D30 3.12476 -0.00006 0.00151 -0.00373 -0.00222 3.12253 D31 0.00469 0.00002 -0.00686 0.00657 -0.00029 0.00440 D32 -3.13884 0.00025 -0.00111 0.00314 0.00204 -3.13680 D33 0.00847 -0.00010 0.00762 -0.00786 -0.00024 0.00823 D34 3.09219 -0.00000 0.00435 -0.00364 0.00072 3.09291 D35 -3.13132 -0.00032 0.00224 -0.00465 -0.00241 -3.13373 D36 -0.04760 -0.00022 -0.00103 -0.00043 -0.00146 -0.04905 D37 -2.68697 -0.00011 -0.01040 -0.00981 -0.02021 -2.70718 D38 1.46457 0.00006 -0.01113 -0.00962 -0.02074 1.44383 D39 -0.69695 -0.00002 -0.01135 -0.01117 -0.02255 -0.71950 D40 -0.59448 -0.00028 -0.01062 -0.01216 -0.02276 -0.61724 D41 -2.72612 -0.00011 -0.01135 -0.01197 -0.02329 -2.74942 D42 1.39554 -0.00019 -0.01157 -0.01353 -0.02510 1.37044 D43 1.44942 -0.00008 -0.01120 -0.01080 -0.02203 1.42739 D44 -0.68222 0.00009 -0.01194 -0.01061 -0.02256 -0.70478 D45 -2.84375 0.00002 -0.01216 -0.01217 -0.02436 -2.86811 D46 2.88169 0.00004 0.00387 0.00222 0.00604 2.88773 D47 0.73138 0.00026 0.00350 0.00529 0.00869 0.74007 D48 -1.29725 0.00006 0.00429 0.00350 0.00775 -1.28950 D49 0.25196 0.00009 0.01268 0.01327 0.02594 0.27790 D50 -1.82654 0.00011 0.01476 0.01461 0.02937 -1.79717 D51 2.29102 -0.00018 0.01411 0.01179 0.02588 2.31689 D52 2.40064 0.00012 0.01301 0.01408 0.02708 2.42772 D53 0.32214 0.00014 0.01509 0.01541 0.03051 0.35265 D54 -1.84349 -0.00015 0.01444 0.01260 0.02701 -1.81647 D55 -1.74303 0.00005 0.01379 0.01452 0.02832 -1.71471 D56 2.46165 0.00007 0.01587 0.01586 0.03175 2.49340 D57 0.29602 -0.00022 0.01522 0.01304 0.02826 0.32428 D58 -1.54051 -0.00022 -0.01418 -0.00878 -0.02304 -1.56355 D59 2.69998 0.00012 -0.01375 -0.00747 -0.02115 2.67883 D60 0.59333 0.00001 -0.01432 -0.00749 -0.02181 0.57152 D61 2.28734 -0.00007 -0.01064 -0.01016 -0.02079 2.26655 D62 0.17278 0.00005 -0.01110 -0.01059 -0.02167 0.15111 D63 -1.90676 -0.00027 -0.01033 -0.01352 -0.02382 -1.93059 D64 -1.91684 -0.00006 -0.01221 -0.01002 -0.02223 -1.93907 D65 2.25178 0.00005 -0.01266 -0.01044 -0.02311 2.22867 D66 0.17224 -0.00026 -0.01190 -0.01338 -0.02526 0.14698 D67 0.24413 0.00002 -0.01255 -0.00933 -0.02187 0.22226 D68 -1.87043 0.00013 -0.01300 -0.00976 -0.02275 -1.89318 D69 2.33321 -0.00018 -0.01224 -0.01269 -0.02490 2.30831 D70 3.02152 -0.00003 0.00510 0.00389 0.00890 3.03041 D71 1.03760 -0.00006 0.00716 0.00504 0.01230 1.04990 D72 -1.10802 0.00013 0.00685 0.00581 0.01265 -1.09537 D73 -2.07365 -0.00005 -0.01235 0.00652 -0.00578 -2.07943 D74 1.12675 -0.00017 -0.00902 0.00220 -0.00677 1.11997 D75 0.02919 -0.00005 -0.01162 0.00711 -0.00457 0.02461 D76 -3.05360 -0.00017 -0.00830 0.00279 -0.00557 -3.05917 D77 2.12089 0.00033 -0.01134 0.00974 -0.00160 2.11930 D78 -0.96189 0.00022 -0.00801 0.00542 -0.00259 -0.96448 D79 -0.56980 -0.00018 0.00487 0.00342 0.00835 -0.56145 D80 -2.74606 0.00034 0.00540 0.00449 0.00992 -2.73614 D81 1.47686 -0.00006 0.00387 0.00416 0.00804 1.48489 Item Value Threshold Converged? Maximum Force 0.000775 0.002500 YES RMS Force 0.000179 0.001667 YES Maximum Displacement 0.130584 0.010000 NO RMS Displacement 0.021190 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362102 0.000000 3 C 6.081384 4.777901 0.000000 4 C 1.432632 2.376983 7.086745 0.000000 5 C 2.796859 2.431167 5.957441 2.326102 0.000000 6 C 5.384751 4.026814 1.512009 6.164338 4.700959 7 C 5.571513 4.308357 2.572742 6.132426 4.478588 8 C 4.750651 3.610257 3.785336 5.009050 3.088929 9 C 3.726583 2.481827 3.617093 4.157863 2.450450 10 N 2.415638 3.623192 8.376001 1.358556 3.544047 11 N 2.429076 2.773102 7.039072 1.325165 1.358807 12 N 2.361271 1.356586 4.664478 2.694231 1.429603 13 O 6.465646 5.203536 1.417808 7.550497 6.556331 14 O 6.935861 5.684429 3.264044 7.393639 5.548608 15 O 5.762779 4.702045 4.707934 5.771274 3.551307 16 O 4.028715 3.525269 6.216980 3.476978 1.234597 17 O 4.030575 2.670076 2.411877 4.864849 3.653084 18 H 1.083399 2.133791 6.487511 2.211173 3.880003 19 H 2.160638 1.082496 4.000641 3.396946 3.380816 20 H 7.049655 5.743388 1.103926 7.994158 6.719952 21 H 5.645796 4.440785 1.102493 6.747764 5.913623 22 H 6.055797 4.702116 2.146129 6.726813 5.058863 23 H 5.435476 4.263732 2.675200 6.094731 4.756783 24 H 4.465465 3.524848 4.439622 4.608220 2.900270 25 H 4.308339 3.174475 4.158970 4.560802 2.657124 26 H 3.318501 4.409467 9.109003 2.035098 3.800803 27 H 2.633851 3.975485 8.711194 2.072913 4.384789 28 H 7.065700 5.863695 1.949209 8.235541 7.393203 29 H 7.457362 6.211082 3.213373 8.017953 6.318409 30 H 5.441801 4.537294 5.424178 5.234794 2.932661 6 7 8 9 10 6 C 0.000000 7 C 1.542658 0.000000 8 C 2.424562 1.551466 0.000000 9 C 2.277075 2.426992 1.563588 0.000000 10 N 7.506720 7.449102 6.315541 5.515360 0.000000 11 N 5.897874 5.698809 4.360889 3.694153 2.284875 12 N 3.546808 3.597490 2.548892 1.467840 4.052574 13 O 2.388125 3.789590 4.785933 4.238872 8.811849 14 O 2.477627 1.411552 2.463638 3.595255 8.703039 15 O 3.265625 2.440098 1.400683 2.447394 7.033855 16 O 4.806758 4.400757 2.870460 2.649380 4.578263 17 O 1.434975 2.341493 2.405194 1.412921 6.195982 18 H 6.010746 6.303602 5.654311 4.612750 2.702121 19 H 3.536969 4.079035 3.777195 2.635063 4.559955 20 H 2.123011 2.729254 4.178937 4.360606 9.293000 21 H 2.139960 2.850552 3.981557 3.806179 7.971524 22 H 1.099512 2.164545 2.825990 2.645190 8.081803 23 H 2.155593 1.101005 2.158174 2.970605 7.348164 24 H 3.261432 2.189892 1.098912 2.195172 5.829704 25 H 2.748043 3.076630 2.164102 1.097995 5.883223 26 H 8.132493 7.984706 6.729135 6.023402 1.009724 27 H 7.981729 8.031179 7.016707 6.130524 1.007278 28 H 3.228156 4.503981 5.612509 5.120309 9.455728 29 H 2.875730 1.941629 3.250129 4.328736 9.310259 30 H 3.939549 3.245478 1.884117 2.539354 6.436665 11 12 13 14 15 11 N 0.000000 12 N 2.388281 0.000000 13 O 7.588358 5.225464 0.000000 14 O 6.820734 4.855784 4.429779 0.000000 15 O 4.862803 3.451510 5.594498 2.640475 0.000000 16 O 2.293809 2.284260 6.872078 5.211315 2.828718 17 O 4.729076 2.343838 2.915391 3.599181 3.451755 18 H 3.407068 3.348527 6.774603 7.700437 6.748023 19 H 3.852604 2.069154 4.332738 5.479953 4.985570 20 H 7.859944 5.512779 2.091226 2.942523 4.938299 21 H 6.858943 4.569246 2.094795 3.757317 5.124613 22 H 6.327815 4.055433 2.566483 2.608786 3.211188 23 H 5.826657 3.810044 4.036739 2.078842 3.275323 24 H 3.986534 2.574544 5.543451 3.085794 2.072506 25 H 3.929274 2.082925 4.546104 3.971268 2.420133 26 H 2.443848 4.602343 9.573051 9.163829 7.282740 27 H 3.210792 4.669672 9.067708 9.340720 7.836404 28 H 8.370733 6.024915 0.968968 5.077051 6.473109 29 H 7.543701 5.530776 4.451838 0.967962 3.581377 30 H 4.190586 3.199655 6.225013 3.608078 0.979283 16 17 18 19 20 16 O 0.000000 17 O 4.041848 0.000000 18 H 5.112112 4.665399 0.000000 19 H 4.352777 2.221083 2.524161 0.000000 20 H 6.842665 3.338159 7.485191 5.021065 0.000000 21 H 6.342027 2.589118 5.931756 3.584462 1.784478 22 H 4.969473 2.086106 6.740934 4.298914 2.520615 23 H 4.871641 2.720233 6.055155 3.959708 2.814230 24 H 2.811323 3.059591 5.359921 3.843189 4.826208 25 H 2.548726 2.072768 5.229279 3.400635 4.859551 26 H 4.643213 6.860508 3.702388 5.408900 9.994706 27 H 5.485898 6.631491 2.498492 4.764207 9.667782 28 H 7.766819 3.756640 7.257983 4.909419 2.354905 29 H 6.072156 4.105240 8.137166 5.889704 2.623279 30 H 1.997606 3.801411 6.484409 5.017694 5.775626 21 22 23 24 25 21 H 0.000000 22 H 3.050387 0.000000 23 H 2.526754 3.048280 0.000000 24 H 4.387397 3.845398 2.291533 0.000000 25 H 4.565661 2.668882 3.846602 2.959633 0.000000 26 H 8.764931 8.638454 7.948134 6.220821 6.282854 27 H 8.229330 8.604879 7.858258 6.546748 6.544852 28 H 2.328379 3.475853 4.588541 6.297452 5.491195 29 H 3.613562 3.134402 2.177775 3.720277 4.807650 30 H 5.776334 3.894607 3.982183 2.274036 2.354089 26 27 28 29 30 26 H 0.000000 27 H 1.737927 0.000000 28 H 10.263447 9.638962 0.000000 29 H 9.823060 9.894252 4.938619 0.000000 30 H 6.583989 7.297109 7.132471 4.537635 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722059 -1.662221 0.402168 2 6 0 -1.414881 -1.367276 0.158005 3 6 0 3.357296 -1.569452 0.275412 4 6 0 -3.662025 -0.595449 0.226392 5 6 0 -2.011850 0.926564 -0.382826 6 6 0 2.484913 -0.432537 -0.206816 7 6 0 2.300485 0.715077 0.807464 8 6 0 0.950929 1.350651 0.381091 9 6 0 0.337015 0.246207 -0.539845 10 7 0 -4.982275 -0.811876 0.462558 11 7 0 -3.316663 0.627359 -0.149812 12 7 0 -1.047671 -0.115280 -0.213463 13 8 0 3.579939 -2.471533 -0.795503 14 8 0 3.357936 1.650090 0.812563 15 8 0 1.148717 2.544922 -0.323543 16 8 0 -1.604420 2.038863 -0.730707 17 8 0 1.148444 -0.905206 -0.429498 18 1 0 -3.023851 -2.657796 0.704665 19 1 0 -0.609674 -2.086161 0.239512 20 1 0 4.303614 -1.130790 0.636953 21 1 0 2.862503 -2.060928 1.129298 22 1 0 2.899837 -0.020615 -1.137990 23 1 0 2.160693 0.270473 1.804959 24 1 0 0.308130 1.503842 1.259127 25 1 0 0.347597 0.630348 -1.568395 26 1 0 -5.626444 -0.064251 0.248913 27 1 0 -5.345149 -1.736841 0.627998 28 1 0 4.118708 -3.204940 -0.462725 29 1 0 4.020190 1.347095 1.450187 30 1 0 0.246252 2.782665 -0.620239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8658478 0.2795224 0.2246219 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.1886780827 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120878303 A.U. after 11 cycles Convg = 0.5828D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000480202 RMS 0.000107208 Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00240 0.00624 0.01009 0.01183 Eigenvalues --- 0.01402 0.01826 0.02183 0.02462 0.02514 Eigenvalues --- 0.02631 0.02684 0.02710 0.02856 0.02937 Eigenvalues --- 0.03166 0.03324 0.03948 0.04206 0.05117 Eigenvalues --- 0.05245 0.05284 0.05428 0.05836 0.05885 Eigenvalues --- 0.06043 0.06130 0.06266 0.06832 0.08137 Eigenvalues --- 0.08832 0.10754 0.11196 0.13684 0.14002 Eigenvalues --- 0.14995 0.15822 0.15998 0.16002 0.16012 Eigenvalues --- 0.16053 0.16078 0.18322 0.18488 0.19730 Eigenvalues --- 0.21415 0.22196 0.22561 0.24518 0.24956 Eigenvalues --- 0.25118 0.25582 0.26412 0.27497 0.28361 Eigenvalues --- 0.29026 0.33803 0.34148 0.34184 0.34319 Eigenvalues --- 0.34554 0.34600 0.36541 0.38522 0.38735 Eigenvalues --- 0.41479 0.41922 0.42678 0.47523 0.48528 Eigenvalues --- 0.49609 0.51266 0.51323 0.51798 0.52486 Eigenvalues --- 0.54942 0.55435 0.61051 0.61163 0.62898 Eigenvalues --- 0.66826 0.69728 0.73609 0.959091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.331 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.43020 -0.32462 -0.20413 0.09855 Cosine: 0.977 > 0.500 Length: 1.148 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00979441 RMS(Int)= 0.00003830 Iteration 2 RMS(Cart)= 0.00005280 RMS(Int)= 0.00001363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57400 -0.00008 -0.00025 -0.00015 -0.00039 2.57361 R2 2.70728 -0.00008 0.00034 0.00015 0.00049 2.70778 R3 2.04733 -0.00008 0.00045 -0.00016 0.00029 2.04762 R4 2.56358 -0.00006 0.00012 0.00012 0.00024 2.56382 R5 2.04562 -0.00003 0.00049 -0.00007 0.00042 2.04604 R6 2.85728 0.00004 0.00007 0.00018 0.00026 2.85754 R7 2.67927 -0.00008 -0.00026 -0.00005 -0.00031 2.67896 R8 2.08612 0.00005 0.00010 0.00013 0.00022 2.08634 R9 2.08341 0.00002 0.00005 0.00004 0.00009 2.08350 R10 2.56730 0.00017 0.00044 0.00038 0.00082 2.56812 R11 2.50420 -0.00024 -0.00018 -0.00046 -0.00064 2.50356 R12 2.56777 0.00016 0.00040 0.00048 0.00088 2.56865 R13 2.70156 -0.00005 0.00001 -0.00069 -0.00069 2.70087 R14 2.33305 -0.00048 0.00000 -0.00028 -0.00028 2.33277 R15 2.91520 0.00001 -0.00014 0.00028 0.00013 2.91533 R16 2.71171 0.00002 -0.00006 0.00025 0.00020 2.71190 R17 2.07778 -0.00007 -0.00012 -0.00025 -0.00037 2.07741 R18 2.93185 0.00008 -0.00042 -0.00018 -0.00060 2.93125 R19 2.66745 -0.00001 -0.00047 0.00015 -0.00031 2.66713 R20 2.08060 -0.00003 0.00027 -0.00016 0.00011 2.08071 R21 2.95475 -0.00025 -0.00015 -0.00054 -0.00069 2.95406 R22 2.64691 -0.00011 0.00021 0.00005 0.00026 2.64717 R23 2.07664 0.00013 0.00003 0.00035 0.00038 2.07702 R24 2.77382 0.00001 0.00033 -0.00020 0.00013 2.77394 R25 2.67003 0.00009 -0.00013 0.00011 -0.00001 2.67003 R26 2.07491 -0.00009 -0.00009 -0.00035 -0.00044 2.07447 R27 1.90810 -0.00007 0.00035 -0.00004 0.00031 1.90842 R28 1.90348 -0.00015 0.00023 -0.00015 0.00009 1.90357 R29 1.83108 0.00002 0.00004 -0.00000 0.00003 1.83112 R30 1.82918 0.00001 0.00003 0.00000 0.00003 1.82921 R31 1.85058 -0.00042 0.00001 -0.00048 -0.00047 1.85011 A1 2.03356 0.00002 0.00001 -0.00003 -0.00002 2.03354 A2 2.11339 0.00005 0.00036 0.00049 0.00085 2.11424 A3 2.13620 -0.00007 -0.00036 -0.00046 -0.00082 2.13537 A4 2.10447 -0.00003 -0.00035 -0.00025 -0.00061 2.10386 A5 2.16102 -0.00006 0.00103 -0.00005 0.00098 2.16201 A6 2.01769 0.00009 -0.00068 0.00030 -0.00038 2.01731 A7 1.90510 0.00008 0.00033 0.00030 0.00063 1.90574 A8 1.87576 -0.00004 -0.00023 -0.00014 -0.00037 1.87539 A9 1.89998 -0.00008 0.00009 -0.00082 -0.00074 1.89924 A10 1.94506 0.00000 -0.00013 0.00046 0.00033 1.94539 A11 1.95180 0.00002 0.00016 0.00022 0.00037 1.95217 A12 1.88410 0.00001 -0.00023 -0.00006 -0.00029 1.88381 A13 2.09169 -0.00001 -0.00040 -0.00019 -0.00059 2.09111 A14 2.15429 0.00001 0.00036 0.00005 0.00040 2.15470 A15 2.03714 -0.00000 0.00003 0.00013 0.00017 2.03730 A16 2.05652 -0.00015 -0.00017 -0.00036 -0.00056 2.05596 A17 2.16954 0.00020 0.00035 0.00035 0.00070 2.17024 A18 2.05713 -0.00005 -0.00016 0.00002 -0.00014 2.05699 A19 2.00276 -0.00006 -0.00063 0.00001 -0.00062 2.00214 A20 1.91684 -0.00000 -0.00003 0.00059 0.00057 1.91741 A21 1.91142 0.00001 0.00018 -0.00034 -0.00016 1.91126 A22 1.80876 0.00005 -0.00102 0.00075 -0.00029 1.80848 A23 1.89995 0.00000 0.00088 -0.00059 0.00030 1.90025 A24 1.92138 0.00000 0.00062 -0.00041 0.00022 1.92160 A25 1.80088 -0.00015 -0.00092 -0.00056 -0.00150 1.79938 A26 1.98842 0.00014 0.00081 0.00064 0.00146 1.98988 A27 1.88646 0.00000 -0.00024 -0.00044 -0.00068 1.88578 A28 1.96198 -0.00004 0.00020 -0.00021 0.00001 1.96198 A29 1.87965 0.00005 -0.00021 0.00008 -0.00013 1.87952 A30 1.93835 -0.00002 0.00022 0.00040 0.00062 1.93897 A31 1.78650 0.00013 -0.00054 0.00082 0.00029 1.78679 A32 1.94412 -0.00017 0.00043 -0.00109 -0.00065 1.94347 A33 1.92446 0.00003 0.00009 0.00081 0.00090 1.92537 A34 1.94057 0.00003 -0.00057 -0.00037 -0.00094 1.93963 A35 1.91708 -0.00010 -0.00010 -0.00013 -0.00022 1.91686 A36 1.94517 0.00009 0.00057 0.00002 0.00059 1.94576 A37 1.99696 -0.00031 -0.00060 -0.00154 -0.00214 1.99481 A38 1.87983 -0.00002 0.00042 0.00003 0.00046 1.88028 A39 1.87636 0.00012 -0.00045 0.00052 0.00007 1.87643 A40 1.90044 0.00020 0.00037 0.00047 0.00085 1.90128 A41 1.87921 -0.00003 -0.00062 -0.00073 -0.00135 1.87786 A42 1.93128 0.00004 0.00092 0.00134 0.00226 1.93354 A43 2.05470 -0.00002 -0.00088 -0.00107 -0.00204 2.05266 A44 2.12343 -0.00006 -0.00018 -0.00139 -0.00166 2.12178 A45 2.07698 -0.00002 -0.00044 -0.00117 -0.00171 2.07527 A46 2.09686 0.00007 -0.00030 0.00011 -0.00022 2.09664 A47 2.12053 0.00008 0.00051 0.00053 0.00101 2.12153 A48 2.14543 -0.00017 0.00027 -0.00013 0.00014 2.14556 A49 2.01575 0.00010 -0.00068 -0.00007 -0.00076 2.01499 A50 1.88544 -0.00000 0.00012 0.00012 0.00024 1.88568 A51 1.88344 0.00010 0.00018 0.00063 0.00082 1.88426 A52 1.80213 0.00041 -0.00066 0.00213 0.00147 1.80361 A53 1.85309 -0.00009 -0.00063 -0.00001 -0.00064 1.85246 D1 0.01502 -0.00001 0.00034 -0.00015 0.00020 0.01522 D2 -3.12508 0.00003 0.00147 0.00158 0.00306 -3.12202 D3 -3.13553 0.00000 0.00062 0.00022 0.00083 -3.13470 D4 0.00755 0.00004 0.00175 0.00195 0.00370 0.01125 D5 -3.13189 0.00003 0.00003 -0.00136 -0.00132 -3.13321 D6 -0.00246 -0.00001 -0.00073 -0.00227 -0.00300 -0.00546 D7 0.01879 0.00001 -0.00025 -0.00173 -0.00198 0.01681 D8 -3.13497 -0.00002 -0.00101 -0.00264 -0.00365 -3.13862 D9 -0.01828 0.00006 0.00161 0.00537 0.00698 -0.01130 D10 -3.09867 -0.00000 -0.00012 -0.00144 -0.00157 -3.10024 D11 3.12194 0.00002 0.00056 0.00378 0.00435 3.12629 D12 0.04155 -0.00004 -0.00117 -0.00303 -0.00420 0.03735 D13 -3.01822 0.00002 0.00144 -0.00127 0.00017 -3.01804 D14 1.23619 -0.00000 0.00316 -0.00264 0.00053 1.23672 D15 -0.87577 -0.00001 0.00229 -0.00230 -0.00000 -0.87577 D16 -0.90633 0.00005 0.00134 -0.00062 0.00071 -0.90562 D17 -2.93511 0.00002 0.00306 -0.00199 0.00107 -2.93404 D18 1.23612 0.00002 0.00219 -0.00165 0.00054 1.23666 D19 1.13009 -0.00000 0.00099 -0.00120 -0.00022 1.12987 D20 -0.89868 -0.00003 0.00270 -0.00257 0.00014 -0.89855 D21 -3.01064 -0.00004 0.00184 -0.00223 -0.00039 -3.01104 D22 -3.11413 -0.00004 -0.00278 -0.00602 -0.00880 -3.12293 D23 1.09997 -0.00005 -0.00262 -0.00632 -0.00894 1.09103 D24 -1.01072 -0.00008 -0.00235 -0.00671 -0.00906 -1.01978 D25 -3.04689 0.00019 0.00162 0.00426 0.00587 -3.04102 D26 -0.16025 -0.00025 -0.00533 -0.01206 -0.01738 -0.17763 D27 0.10607 0.00023 0.00233 0.00512 0.00743 0.11350 D28 2.99271 -0.00022 -0.00462 -0.01121 -0.01582 2.97689 D29 -0.00725 -0.00002 -0.00095 -0.00079 -0.00174 -0.00898 D30 3.12253 -0.00006 -0.00169 -0.00168 -0.00337 3.11916 D31 0.00440 0.00007 0.00283 0.00585 0.00867 0.01307 D32 -3.13680 0.00005 0.00091 0.00801 0.00892 -3.12789 D33 0.00823 -0.00009 -0.00322 -0.00829 -0.01152 -0.00329 D34 3.09291 -0.00004 -0.00158 -0.00197 -0.00355 3.08936 D35 -3.13373 -0.00007 -0.00143 -0.01031 -0.01174 3.13771 D36 -0.04905 -0.00003 0.00021 -0.00398 -0.00377 -0.05283 D37 -2.70718 -0.00004 -0.00488 -0.00023 -0.00510 -2.71228 D38 1.44383 0.00003 -0.00497 0.00005 -0.00491 1.43892 D39 -0.71950 -0.00004 -0.00563 -0.00057 -0.00621 -0.72571 D40 -0.61724 -0.00004 -0.00594 0.00101 -0.00492 -0.62217 D41 -2.74942 0.00003 -0.00603 0.00129 -0.00474 -2.75415 D42 1.37044 -0.00005 -0.00670 0.00066 -0.00603 1.36441 D43 1.42739 -0.00001 -0.00535 0.00066 -0.00469 1.42271 D44 -0.70478 0.00006 -0.00544 0.00094 -0.00450 -0.70928 D45 -2.86811 -0.00001 -0.00611 0.00032 -0.00579 -2.87390 D46 2.88773 0.00007 0.00110 -0.00038 0.00072 2.88845 D47 0.74007 0.00011 0.00246 -0.00115 0.00132 0.74139 D48 -1.28950 0.00008 0.00170 -0.00068 0.00103 -1.28848 D49 0.27790 -0.00003 0.00656 -0.00046 0.00609 0.28399 D50 -1.79717 -0.00006 0.00733 0.00001 0.00733 -1.78984 D51 2.31689 -0.00007 0.00622 0.00017 0.00638 2.32327 D52 2.42772 0.00003 0.00707 -0.00017 0.00690 2.43462 D53 0.35265 -0.00000 0.00784 0.00031 0.00814 0.36079 D54 -1.81647 -0.00002 0.00673 0.00047 0.00719 -1.80928 D55 -1.71471 0.00002 0.00734 0.00025 0.00759 -1.70712 D56 2.49340 -0.00001 0.00810 0.00073 0.00883 2.50223 D57 0.32428 -0.00003 0.00700 0.00089 0.00788 0.33216 D58 -1.56355 -0.00007 -0.00484 0.00359 -0.00126 -1.56481 D59 2.67883 0.00005 -0.00436 0.00402 -0.00033 2.67849 D60 0.57152 0.00002 -0.00439 0.00378 -0.00061 0.57091 D61 2.26655 0.00012 -0.00490 -0.00070 -0.00560 2.26095 D62 0.15111 0.00008 -0.00530 -0.00032 -0.00562 0.14548 D63 -1.93059 -0.00002 -0.00637 -0.00220 -0.00858 -1.93916 D64 -1.93907 0.00001 -0.00495 -0.00168 -0.00663 -1.94570 D65 2.22867 -0.00003 -0.00535 -0.00130 -0.00665 2.22202 D66 0.14698 -0.00013 -0.00642 -0.00318 -0.00961 0.13737 D67 0.22226 0.00007 -0.00469 -0.00200 -0.00669 0.21557 D68 -1.89318 0.00003 -0.00509 -0.00162 -0.00671 -1.89989 D69 2.30831 -0.00007 -0.00617 -0.00350 -0.00966 2.29865 D70 3.03041 0.00013 0.00255 -0.00176 0.00079 3.03120 D71 1.04990 0.00006 0.00328 -0.00190 0.00138 1.05128 D72 -1.09537 0.00010 0.00340 -0.00148 0.00192 -1.09345 D73 -2.07943 0.00018 0.00262 0.01230 0.01492 -2.06451 D74 1.11997 0.00012 0.00095 0.00585 0.00680 1.12677 D75 0.02461 0.00009 0.00304 0.01166 0.01470 0.03931 D76 -3.05917 0.00004 0.00136 0.00521 0.00658 -3.05259 D77 2.11930 0.00024 0.00399 0.01311 0.01710 2.13640 D78 -0.96448 0.00018 0.00232 0.00666 0.00898 -0.95550 D79 -0.56145 -0.00009 0.00182 0.00110 0.00293 -0.55853 D80 -2.73614 0.00017 0.00206 0.00268 0.00474 -2.73140 D81 1.48489 0.00006 0.00204 0.00249 0.00454 1.48943 Item Value Threshold Converged? Maximum Force 0.000480 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.040413 0.010000 NO RMS Displacement 0.009798 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361893 0.000000 3 C 6.079571 4.775890 0.000000 4 C 1.432893 2.377014 7.086357 0.000000 5 C 2.797127 2.431644 5.957659 2.326068 0.000000 6 C 5.382309 4.024410 1.512145 6.162650 4.699845 7 C 5.559741 4.296661 2.572405 6.125704 4.477281 8 C 4.743309 3.602648 3.784996 5.005561 3.089130 9 C 3.726356 2.482088 3.617317 4.157147 2.449617 10 N 2.415828 3.623342 8.376046 1.358990 3.544609 11 N 2.429279 2.773523 7.039886 1.324829 1.359271 12 N 2.360789 1.356714 4.664761 2.693448 1.429239 13 O 6.472533 5.210069 1.417645 7.554871 6.557519 14 O 6.924547 5.674090 3.262175 7.387469 5.548920 15 O 5.760763 4.699271 4.702282 5.772646 3.555163 16 O 4.028763 3.525358 6.216466 3.477009 1.234449 17 O 4.031772 2.671730 2.412559 4.865123 3.652680 18 H 1.083555 2.134238 6.485769 2.211054 3.880408 19 H 2.161196 1.082720 3.996380 3.397505 3.381079 20 H 7.044645 5.738410 1.104044 7.991604 6.719072 21 H 5.639907 4.434427 1.102542 6.745895 5.914323 22 H 6.057532 4.704216 2.145985 6.726588 5.056649 23 H 5.412417 4.240829 2.676185 6.080054 4.751111 24 H 4.453099 3.512890 4.443877 4.601153 2.898214 25 H 4.311059 3.179088 4.162145 4.558641 2.651124 26 H 3.317968 4.408657 9.108634 2.034403 3.800182 27 H 2.633460 3.974535 8.710071 2.072414 4.383987 28 H 7.077984 5.874726 1.949238 8.245334 7.398153 29 H 7.442012 6.197227 3.212587 8.008913 6.317473 30 H 5.445269 4.539739 5.420553 5.240699 2.939815 6 7 8 9 10 6 C 0.000000 7 C 1.542725 0.000000 8 C 2.422924 1.551149 0.000000 9 C 2.276611 2.426739 1.563223 0.000000 10 N 7.505456 7.442666 6.312734 5.515089 0.000000 11 N 5.897190 5.697243 4.361513 3.693658 2.285078 12 N 3.546027 3.593691 2.546878 1.467907 4.052245 13 O 2.388642 3.789651 4.785409 4.239920 8.816878 14 O 2.478722 1.411385 2.463238 3.597314 8.696777 15 O 3.259413 2.439407 1.400823 2.446413 7.036269 16 O 4.805088 4.401606 2.871886 2.647984 4.579058 17 O 1.435078 2.341363 2.405290 1.412918 6.196620 18 H 6.008761 6.289319 5.645493 4.613406 2.701244 19 H 3.533072 4.063074 3.766933 2.635005 4.560686 20 H 2.122938 2.728131 4.177217 4.360122 9.290795 21 H 2.139571 2.849369 3.982477 3.806244 7.970015 22 H 1.099317 2.164683 2.821821 2.644199 8.082054 23 H 2.155182 1.101064 2.157842 2.966278 7.333619 24 H 3.262862 2.190419 1.099111 2.194837 5.823336 25 H 2.751282 3.080386 2.163665 1.097761 5.881223 26 H 8.130503 7.980837 6.728245 6.021664 1.009890 27 H 7.979215 8.023760 7.013243 6.128750 1.007324 28 H 3.228757 4.503589 5.613148 5.123654 9.466665 29 H 2.877985 1.942040 3.250044 4.330096 9.300767 30 H 3.935023 3.245443 1.885112 2.540020 6.443658 11 12 13 14 15 11 N 0.000000 12 N 2.387958 0.000000 13 O 7.590599 5.228615 0.000000 14 O 6.820375 4.853656 4.429359 0.000000 15 O 4.867650 3.452269 5.587195 2.641170 0.000000 16 O 2.294519 2.283722 6.870908 5.214511 2.834218 17 O 4.729036 2.344598 2.916974 3.600542 3.448645 18 H 3.406974 3.348653 6.784752 7.685959 6.744882 19 H 3.853174 2.069206 4.340984 5.465525 4.979790 20 H 7.859588 5.511581 2.091406 2.938640 4.931220 21 H 6.860075 4.568651 2.094952 3.753564 5.121648 22 H 6.326338 4.055325 2.566993 2.612114 3.200213 23 H 5.820050 3.799906 4.037176 2.079174 3.277004 24 H 3.985173 2.570586 5.547501 3.083103 2.073188 25 H 3.923754 2.081814 4.549785 3.979613 2.417929 26 H 2.442766 4.600749 9.574988 9.160659 7.286687 27 H 3.209624 4.667943 9.071544 9.333380 7.837633 28 H 8.377690 6.031850 0.968986 5.073101 6.465707 29 H 7.541678 5.527004 4.452582 0.967976 3.582756 30 H 4.198947 3.203893 6.219750 3.608371 0.979036 16 17 18 19 20 16 O 0.000000 17 O 4.040470 0.000000 18 H 5.112310 4.668029 0.000000 19 H 4.352413 2.222922 2.525843 0.000000 20 H 6.841462 3.338515 7.479356 5.013230 0.000000 21 H 6.342826 2.589210 5.923973 3.572912 1.784424 22 H 4.965357 2.086201 6.744859 4.301917 2.520472 23 H 4.870113 2.716406 6.027372 3.930340 2.816691 24 H 2.810325 3.062571 5.345068 3.829228 4.828536 25 H 2.540599 2.074166 5.234857 3.407906 4.862827 26 H 4.643192 6.859228 3.701238 5.408594 9.993009 27 H 5.485379 6.630509 2.497735 4.764047 9.664658 28 H 7.768340 3.761086 7.274024 4.922032 2.352091 29 H 6.074745 4.106302 8.117475 5.870985 2.621384 30 H 2.005690 3.800329 6.487279 5.017577 5.770184 21 22 23 24 25 21 H 0.000000 22 H 3.049908 0.000000 23 H 2.525848 3.048553 0.000000 24 H 4.393850 3.843317 2.293288 0.000000 25 H 4.567810 2.672566 3.845940 2.956619 0.000000 26 H 8.764523 8.636244 7.938369 6.218176 6.276674 27 H 8.226620 8.603938 7.842714 6.541031 6.541203 28 H 2.331885 3.474614 4.590093 6.303981 5.496195 29 H 3.609411 3.139799 2.178809 3.718372 4.815553 30 H 5.775826 3.884813 3.983861 2.275097 2.349894 26 27 28 29 30 26 H 0.000000 27 H 1.737234 0.000000 28 H 10.271309 9.649419 0.000000 29 H 9.817566 9.883594 4.935142 0.000000 30 H 6.591699 7.302971 7.127939 4.538493 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718729 -1.659110 0.416247 2 6 0 -1.412154 -1.364157 0.170042 3 6 0 3.358376 -1.567349 0.269427 4 6 0 -3.661008 -0.596312 0.227163 5 6 0 -2.012747 0.924785 -0.389356 6 6 0 2.483984 -0.429903 -0.208315 7 6 0 2.294849 0.711031 0.812714 8 6 0 0.948448 1.349141 0.381339 9 6 0 0.336220 0.246981 -0.542829 10 7 0 -4.981483 -0.814148 0.463274 11 7 0 -3.318143 0.623561 -0.159522 12 7 0 -1.048053 -0.115307 -0.215287 13 8 0 3.586405 -2.463043 -0.805493 14 8 0 3.351935 1.646031 0.831506 15 8 0 1.152186 2.542798 -0.322918 16 8 0 -1.605490 2.036846 -0.737676 17 8 0 1.148817 -0.903976 -0.436423 18 1 0 -3.019489 -2.651497 0.730575 19 1 0 -0.604920 -2.080372 0.257755 20 1 0 4.302406 -1.127785 0.636176 21 1 0 2.862465 -2.064320 1.119540 22 1 0 2.900023 -0.011690 -1.135950 23 1 0 2.147856 0.259066 1.805922 24 1 0 0.301585 1.503462 1.256438 25 1 0 0.343482 0.635375 -1.569559 26 1 0 -5.626505 -0.071375 0.234991 27 1 0 -5.342784 -1.740769 0.623076 28 1 0 4.133099 -3.192677 -0.477327 29 1 0 4.010101 1.339610 1.471741 30 1 0 0.252180 2.784338 -0.623185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8663241 0.2793584 0.2248510 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.2886608518 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120903221 A.U. after 10 cycles Convg = 0.7674D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000363760 RMS 0.000080241 Step number 14 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.76D+00 RLast= 6.12D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00240 0.00416 0.01012 0.01064 Eigenvalues --- 0.01408 0.01636 0.02174 0.02390 0.02443 Eigenvalues --- 0.02618 0.02682 0.02689 0.02830 0.02927 Eigenvalues --- 0.03081 0.03229 0.03969 0.04202 0.05134 Eigenvalues --- 0.05254 0.05326 0.05496 0.05823 0.05892 Eigenvalues --- 0.06063 0.06138 0.06489 0.06849 0.08210 Eigenvalues --- 0.08898 0.10810 0.11186 0.13689 0.13882 Eigenvalues --- 0.15276 0.15886 0.15998 0.16003 0.16023 Eigenvalues --- 0.16048 0.16072 0.18258 0.18361 0.19686 Eigenvalues --- 0.21516 0.22173 0.22587 0.24711 0.24955 Eigenvalues --- 0.25115 0.25451 0.26723 0.27564 0.28535 Eigenvalues --- 0.29406 0.33794 0.34149 0.34304 0.34431 Eigenvalues --- 0.34555 0.34691 0.36605 0.38481 0.38747 Eigenvalues --- 0.41487 0.41915 0.42778 0.47518 0.48527 Eigenvalues --- 0.50279 0.51264 0.51268 0.51633 0.52560 Eigenvalues --- 0.55037 0.55977 0.61097 0.61143 0.63086 Eigenvalues --- 0.67296 0.69945 0.74227 0.954841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.241 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.28507 -1.34691 0.08476 -0.08012 0.10779 DIIS coeff's: -0.05059 Cosine: 0.545 > 0.500 Length: 1.925 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01567953 RMS(Int)= 0.00013541 Iteration 2 RMS(Cart)= 0.00014256 RMS(Int)= 0.00007981 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007981 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57361 0.00009 -0.00043 0.00031 -0.00012 2.57349 R2 2.70778 -0.00020 0.00053 -0.00012 0.00042 2.70819 R3 2.04762 -0.00019 0.00029 -0.00015 0.00014 2.04777 R4 2.56382 -0.00016 0.00023 -0.00034 -0.00011 2.56371 R5 2.04604 -0.00018 0.00045 -0.00013 0.00032 2.04636 R6 2.85754 -0.00003 0.00026 -0.00033 -0.00007 2.85747 R7 2.67896 -0.00007 -0.00035 -0.00030 -0.00065 2.67832 R8 2.08634 -0.00003 0.00028 -0.00026 0.00002 2.08636 R9 2.08350 0.00003 0.00013 0.00018 0.00031 2.08381 R10 2.56812 0.00012 0.00099 0.00063 0.00162 2.56974 R11 2.50356 -0.00007 -0.00078 0.00006 -0.00073 2.50284 R12 2.56865 -0.00006 0.00101 0.00009 0.00110 2.56975 R13 2.70087 0.00007 -0.00078 0.00030 -0.00048 2.70039 R14 2.33277 -0.00036 -0.00042 -0.00023 -0.00065 2.33212 R15 2.91533 -0.00004 -0.00000 -0.00004 -0.00005 2.91528 R16 2.71190 0.00000 0.00029 -0.00003 0.00030 2.71220 R17 2.07741 0.00003 -0.00047 0.00036 -0.00011 2.07730 R18 2.93125 0.00011 -0.00068 0.00006 -0.00066 2.93058 R19 2.66713 -0.00005 -0.00038 -0.00049 -0.00087 2.66626 R20 2.08071 -0.00005 0.00009 -0.00001 0.00008 2.08079 R21 2.95406 0.00000 -0.00062 -0.00000 -0.00064 2.95343 R22 2.64717 -0.00013 0.00035 -0.00001 0.00034 2.64751 R23 2.07702 -0.00002 0.00046 -0.00044 0.00002 2.07704 R24 2.77394 0.00002 0.00016 -0.00001 0.00015 2.77409 R25 2.67003 0.00006 -0.00000 0.00001 0.00003 2.67006 R26 2.07447 -0.00003 -0.00055 -0.00012 -0.00067 2.07380 R27 1.90842 -0.00014 0.00034 0.00005 0.00038 1.90880 R28 1.90357 -0.00011 0.00006 0.00020 0.00025 1.90382 R29 1.83112 -0.00000 0.00004 -0.00004 -0.00000 1.83111 R30 1.82921 -0.00002 0.00000 -0.00011 -0.00011 1.82910 R31 1.85011 -0.00033 -0.00067 -0.00054 -0.00121 1.84890 A1 2.03354 0.00001 -0.00002 -0.00005 -0.00008 2.03346 A2 2.11424 -0.00001 0.00103 -0.00018 0.00086 2.11510 A3 2.13537 -0.00000 -0.00100 0.00023 -0.00077 2.13460 A4 2.10386 0.00003 -0.00075 0.00011 -0.00065 2.10320 A5 2.16201 -0.00014 0.00108 -0.00045 0.00063 2.16264 A6 2.01731 0.00011 -0.00033 0.00034 0.00001 2.01732 A7 1.90574 0.00000 0.00080 -0.00032 0.00048 1.90621 A8 1.87539 -0.00003 -0.00056 -0.00036 -0.00092 1.87447 A9 1.89924 0.00001 -0.00095 0.00076 -0.00019 1.89905 A10 1.94539 0.00001 0.00044 -0.00008 0.00036 1.94575 A11 1.95217 -0.00001 0.00051 -0.00027 0.00024 1.95241 A12 1.88381 0.00001 -0.00033 0.00030 -0.00004 1.88377 A13 2.09111 0.00003 -0.00065 -0.00006 -0.00071 2.09039 A14 2.15470 -0.00003 0.00049 -0.00004 0.00044 2.15514 A15 2.03730 -0.00000 0.00014 0.00009 0.00024 2.03754 A16 2.05596 -0.00004 -0.00070 -0.00012 -0.00085 2.05512 A17 2.17024 0.00007 0.00098 0.00035 0.00135 2.17158 A18 2.05699 -0.00003 -0.00028 -0.00024 -0.00050 2.05649 A19 2.00214 0.00006 -0.00064 0.00055 -0.00003 2.00212 A20 1.91741 -0.00002 0.00076 -0.00055 0.00024 1.91765 A21 1.91126 0.00001 -0.00025 0.00075 0.00049 1.91174 A22 1.80848 -0.00003 -0.00055 -0.00073 -0.00136 1.80711 A23 1.90025 -0.00003 0.00024 0.00007 0.00030 1.90055 A24 1.92160 0.00001 0.00048 -0.00021 0.00029 1.92189 A25 1.79938 -0.00000 -0.00199 0.00044 -0.00173 1.79765 A26 1.98988 0.00001 0.00195 -0.00040 0.00162 1.99150 A27 1.88578 0.00001 -0.00104 0.00048 -0.00053 1.88524 A28 1.96198 -0.00002 0.00020 -0.00041 -0.00015 1.96183 A29 1.87952 -0.00000 -0.00024 -0.00002 -0.00023 1.87929 A30 1.93897 0.00000 0.00081 -0.00001 0.00077 1.93973 A31 1.78679 0.00002 0.00029 -0.00034 -0.00022 1.78656 A32 1.94347 -0.00010 -0.00091 -0.00038 -0.00125 1.94222 A33 1.92537 0.00003 0.00110 0.00073 0.00187 1.92724 A34 1.93963 0.00009 -0.00115 0.00021 -0.00089 1.93874 A35 1.91686 -0.00003 0.00008 -0.00007 0.00006 1.91692 A36 1.94576 0.00000 0.00058 -0.00015 0.00040 1.94616 A37 1.99481 -0.00008 -0.00268 0.00036 -0.00228 1.99254 A38 1.88028 -0.00007 0.00066 0.00003 0.00058 1.88087 A39 1.87643 0.00010 0.00023 -0.00008 0.00016 1.87658 A40 1.90128 0.00016 0.00146 0.00027 0.00176 1.90304 A41 1.87786 -0.00006 -0.00189 -0.00008 -0.00199 1.87586 A42 1.93354 -0.00006 0.00236 -0.00053 0.00186 1.93540 A43 2.05266 0.00001 -0.00257 -0.00146 -0.00456 2.04810 A44 2.12178 -0.00010 -0.00218 -0.00209 -0.00480 2.11698 A45 2.07527 -0.00003 -0.00218 -0.00179 -0.00453 2.07074 A46 2.09664 0.00008 -0.00024 0.00009 -0.00019 2.09645 A47 2.12153 -0.00004 0.00122 -0.00002 0.00114 2.12268 A48 2.14556 -0.00001 0.00030 0.00053 0.00081 2.14637 A49 2.01499 0.00005 -0.00109 -0.00034 -0.00145 2.01354 A50 1.88568 -0.00004 0.00033 -0.00038 -0.00006 1.88562 A51 1.88426 -0.00003 0.00107 -0.00073 0.00033 1.88459 A52 1.80361 0.00018 0.00172 0.00015 0.00186 1.80547 A53 1.85246 0.00006 -0.00109 0.00073 -0.00043 1.85203 D1 0.01522 0.00001 0.00037 0.00044 0.00082 0.01604 D2 -3.12202 0.00000 0.00352 0.00015 0.00368 -3.11834 D3 -3.13470 0.00001 0.00113 0.00022 0.00135 -3.13335 D4 0.01125 -0.00000 0.00428 -0.00008 0.00421 0.01545 D5 -3.13321 0.00001 -0.00120 -0.00012 -0.00133 -3.13454 D6 -0.00546 -0.00000 -0.00330 -0.00102 -0.00431 -0.00977 D7 0.01681 0.00001 -0.00198 0.00011 -0.00187 0.01495 D8 -3.13862 0.00000 -0.00408 -0.00079 -0.00486 3.13971 D9 -0.01130 0.00001 0.00781 0.00157 0.00938 -0.00192 D10 -3.10024 -0.00002 -0.00186 -0.00244 -0.00430 -3.10453 D11 3.12629 0.00002 0.00491 0.00183 0.00676 3.13304 D12 0.03735 -0.00001 -0.00476 -0.00217 -0.00692 0.03043 D13 -3.01804 -0.00001 0.00056 0.00009 0.00063 -3.01742 D14 1.23672 0.00000 0.00113 0.00104 0.00220 1.23892 D15 -0.87577 0.00000 0.00022 0.00116 0.00138 -0.87439 D16 -0.90562 -0.00001 0.00122 -0.00041 0.00079 -0.90482 D17 -2.93404 0.00001 0.00179 0.00055 0.00237 -2.93167 D18 1.23666 0.00000 0.00088 0.00067 0.00155 1.23821 D19 1.12987 -0.00000 0.00003 0.00015 0.00015 1.13003 D20 -0.89855 0.00001 0.00060 0.00110 0.00173 -0.89682 D21 -3.01104 0.00000 -0.00031 0.00122 0.00091 -3.01013 D22 -3.12293 -0.00005 -0.01079 -0.00455 -0.01534 -3.13827 D23 1.09103 -0.00002 -0.01088 -0.00385 -0.01473 1.07630 D24 -1.01978 -0.00004 -0.01112 -0.00399 -0.01510 -1.03488 D25 -3.04102 0.00024 0.00840 0.00929 0.01762 -3.02340 D26 -0.17763 -0.00024 -0.02179 -0.01271 -0.03442 -0.21206 D27 0.11350 0.00025 0.01035 0.01013 0.02041 0.13391 D28 2.97689 -0.00022 -0.01983 -0.01188 -0.03164 2.94525 D29 -0.00898 -0.00003 -0.00237 -0.00053 -0.00290 -0.01188 D30 3.11916 -0.00004 -0.00441 -0.00140 -0.00581 3.11335 D31 0.01307 0.00005 0.01026 0.00249 0.01274 0.02581 D32 -3.12789 -0.00004 0.00905 0.00252 0.01156 -3.11632 D33 -0.00329 -0.00004 -0.01325 -0.00307 -0.01632 -0.01961 D34 3.08936 -0.00002 -0.00424 0.00067 -0.00356 3.08580 D35 3.13771 0.00004 -0.01212 -0.00310 -0.01522 3.12249 D36 -0.05283 0.00007 -0.00311 0.00065 -0.00246 -0.05529 D37 -2.71228 0.00001 -0.00807 0.00012 -0.00795 -2.72023 D38 1.43892 0.00003 -0.00806 0.00055 -0.00750 1.43142 D39 -0.72571 0.00001 -0.00969 0.00049 -0.00921 -0.73492 D40 -0.62217 0.00000 -0.00785 -0.00074 -0.00858 -0.63074 D41 -2.75415 0.00002 -0.00784 -0.00031 -0.00812 -2.76228 D42 1.36441 0.00000 -0.00947 -0.00037 -0.00984 1.35457 D43 1.42271 -0.00001 -0.00747 -0.00131 -0.00880 1.41391 D44 -0.70928 0.00001 -0.00746 -0.00088 -0.00835 -0.71763 D45 -2.87390 -0.00001 -0.00909 -0.00095 -0.01007 -2.88397 D46 2.88845 0.00007 0.00218 -0.00047 0.00168 2.89013 D47 0.74139 0.00003 0.00286 -0.00040 0.00239 0.74378 D48 -1.28848 0.00007 0.00266 -0.00001 0.00263 -1.28585 D49 0.28399 0.00001 0.00909 0.00164 0.01071 0.29470 D50 -1.78984 -0.00006 0.01070 0.00176 0.01246 -1.77738 D51 2.32327 -0.00001 0.00981 0.00169 0.01148 2.33475 D52 2.43462 0.00001 0.01028 0.00121 0.01148 2.44610 D53 0.36079 -0.00006 0.01189 0.00133 0.01322 0.37402 D54 -1.80928 -0.00000 0.01100 0.00127 0.01224 -1.79704 D55 -1.70712 -0.00000 0.01126 0.00091 0.01218 -1.69494 D56 2.50223 -0.00007 0.01287 0.00104 0.01393 2.51616 D57 0.33216 -0.00002 0.01198 0.00097 0.01295 0.34511 D58 -1.56481 -0.00000 -0.00417 -0.00143 -0.00567 -1.57048 D59 2.67849 0.00000 -0.00307 -0.00143 -0.00444 2.67405 D60 0.57091 0.00002 -0.00347 -0.00111 -0.00458 0.56633 D61 2.26095 0.00009 -0.00726 -0.00128 -0.00854 2.25240 D62 0.14548 -0.00000 -0.00786 -0.00187 -0.00973 0.13575 D63 -1.93916 0.00005 -0.01113 -0.00122 -0.01233 -1.95150 D64 -1.94570 0.00003 -0.00872 -0.00182 -0.01054 -1.95624 D65 2.22202 -0.00007 -0.00932 -0.00241 -0.01173 2.21029 D66 0.13737 -0.00002 -0.01258 -0.00175 -0.01433 0.12304 D67 0.21557 0.00007 -0.00871 -0.00191 -0.01060 0.20497 D68 -1.89989 -0.00003 -0.00930 -0.00250 -0.01180 -1.91168 D69 2.29865 0.00002 -0.01257 -0.00185 -0.01440 2.28425 D70 3.03120 0.00012 0.00506 0.00117 0.00616 3.03736 D71 1.05128 0.00010 0.00593 0.00169 0.00769 1.05897 D72 -1.09345 0.00008 0.00624 0.00173 0.00797 -1.08548 D73 -2.06451 0.00013 0.01817 0.00375 0.02195 -2.04256 D74 1.12677 0.00011 0.00898 -0.00003 0.00899 1.13576 D75 0.03931 0.00011 0.01828 0.00422 0.02246 0.06177 D76 -3.05259 0.00008 0.00910 0.00043 0.00950 -3.04309 D77 2.13640 0.00009 0.02085 0.00369 0.02453 2.16093 D78 -0.95550 0.00007 0.01166 -0.00010 0.01157 -0.94393 D79 -0.55853 -0.00002 0.00349 0.00122 0.00475 -0.55378 D80 -2.73140 0.00003 0.00545 0.00060 0.00607 -2.72533 D81 1.48943 0.00004 0.00546 0.00085 0.00632 1.49575 Item Value Threshold Converged? Maximum Force 0.000364 0.002500 YES RMS Force 0.000080 0.001667 YES Maximum Displacement 0.062038 0.010000 NO RMS Displacement 0.015687 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361831 0.000000 3 C 6.078349 4.774150 0.000000 4 C 1.433114 2.377091 7.086666 0.000000 5 C 2.797470 2.432144 5.958198 2.326116 0.000000 6 C 5.380379 4.022391 1.512108 6.161368 4.698798 7 C 5.542203 4.279458 2.572329 6.115373 4.475292 8 C 4.733085 3.592272 3.785126 5.000671 3.089789 9 C 3.726445 2.482654 3.617505 4.156383 2.448348 10 N 2.416257 3.623912 8.377244 1.359848 3.545660 11 N 2.429427 2.773933 7.041353 1.324444 1.359852 12 N 2.360242 1.356657 4.665389 2.692587 1.428984 13 O 6.485065 5.221397 1.417303 7.562762 6.558956 14 O 6.907282 5.658561 3.259214 7.377745 5.549478 15 O 5.758988 4.696279 4.693215 5.775964 3.562367 16 O 4.028584 3.524987 6.215380 3.477097 1.234103 17 O 4.035330 2.675685 2.412860 4.866831 3.652484 18 H 1.083631 2.134752 6.484531 2.210860 3.880791 19 H 2.161639 1.082888 3.992395 3.397938 3.381481 20 H 7.038108 5.731830 1.104054 7.988237 6.717873 21 H 5.632663 4.426408 1.102706 6.744221 5.916306 22 H 6.061408 4.708349 2.146263 6.727001 5.053101 23 H 5.377429 4.206493 2.678897 6.057123 4.742120 24 H 4.436135 3.497115 4.451896 4.591211 2.895605 25 H 4.315550 3.185630 4.165307 4.556340 2.642799 26 H 3.316261 4.406536 9.108104 2.032605 3.798467 27 H 2.631993 3.972194 8.708703 2.070600 4.381558 28 H 7.099622 5.893662 1.948897 8.262225 7.405761 29 H 7.417175 6.175298 3.212966 7.993074 6.314716 30 H 5.452920 4.546044 5.416159 5.251765 2.953191 6 7 8 9 10 6 C 0.000000 7 C 1.542699 0.000000 8 C 2.420964 1.550799 0.000000 9 C 2.276388 2.425986 1.562886 0.000000 10 N 7.504991 7.432562 6.308647 5.515189 0.000000 11 N 5.896804 5.694432 4.362405 3.692860 2.285653 12 N 3.545638 3.588088 2.544787 1.467988 4.052261 13 O 2.388740 3.789519 4.784440 4.240866 8.826403 14 O 2.479619 1.410922 2.462440 3.600231 8.686600 15 O 3.249445 2.438217 1.401003 2.445532 7.041032 16 O 4.802533 4.403259 2.874581 2.645308 4.580428 17 O 1.435237 2.340212 2.405537 1.412937 6.199205 18 H 6.007241 6.267644 5.632767 4.614432 2.700444 19 H 3.529986 4.040366 3.753427 2.635887 4.561573 20 H 2.122223 2.726855 4.175088 4.359193 9.288042 21 H 2.139520 2.849268 3.985879 3.806636 7.968980 22 H 1.099259 2.164840 2.815118 2.642783 8.083499 23 H 2.154789 1.101106 2.157390 2.958908 7.310519 24 H 3.266045 2.191485 1.099122 2.194592 5.813928 25 H 2.755322 3.085424 2.163233 1.097409 5.879621 26 H 8.127775 7.974848 6.727123 6.018232 1.010093 27 H 7.975846 8.012141 7.008003 6.125090 1.007459 28 H 3.228825 4.502766 5.614099 5.128275 9.486026 29 H 2.881686 1.941815 3.248597 4.331409 9.283681 30 H 3.929609 3.245146 1.886144 2.543988 6.456011 11 12 13 14 15 11 N 0.000000 12 N 2.387620 0.000000 13 O 7.594110 5.233167 0.000000 14 O 6.819383 4.850571 4.427792 0.000000 15 O 4.876025 3.454874 5.574277 2.641992 0.000000 16 O 2.295550 2.282869 6.867421 5.220078 2.844204 17 O 4.729582 2.346154 2.918837 3.601537 3.443630 18 H 3.406759 3.348623 6.802440 7.663417 6.741011 19 H 3.853701 2.069298 4.356315 5.444652 4.972847 20 H 7.859044 5.509878 2.091369 2.932773 4.919924 21 H 6.862545 4.568426 2.094948 3.748990 5.118215 22 H 6.324081 4.055302 2.567149 2.616704 3.181719 23 H 5.809064 3.784343 4.038755 2.079338 3.279475 24 H 3.983106 2.566333 5.554601 3.078396 2.073629 25 H 3.916324 2.080153 4.552530 3.992013 2.415618 26 H 2.440538 4.597680 9.577519 9.155710 7.293647 27 H 3.206792 4.664309 9.077845 9.321625 7.839958 28 H 8.388953 6.042625 0.968984 5.065814 6.452537 29 H 7.536435 5.520286 4.455298 0.967920 3.583883 30 H 4.213429 3.213478 6.212435 3.607937 0.978397 16 17 18 19 20 16 O 0.000000 17 O 4.037893 0.000000 18 H 5.112155 4.673448 0.000000 19 H 4.351697 2.228347 2.527292 0.000000 20 H 6.839554 3.338117 7.471353 5.003357 0.000000 21 H 6.344915 2.588679 5.913624 3.557754 1.784539 22 H 4.957766 2.086500 6.751828 4.308777 2.520677 23 H 4.868132 2.709560 5.985019 3.887095 2.821555 24 H 2.809667 3.067896 5.324306 3.811234 4.833213 25 H 2.528020 2.075208 5.243056 3.418804 4.866381 26 H 4.642579 6.857228 3.699171 5.406741 9.990404 27 H 5.483351 6.629155 2.496793 4.762286 9.660031 28 H 7.769311 3.767478 7.301796 4.944704 2.346799 29 H 6.078186 4.106962 8.085605 5.842850 2.620931 30 H 2.020655 3.800929 6.493655 5.020677 5.762462 21 22 23 24 25 21 H 0.000000 22 H 3.050079 0.000000 23 H 2.527235 3.049322 0.000000 24 H 4.407050 3.839964 2.296641 0.000000 25 H 4.569927 2.676636 3.843952 2.952258 0.000000 26 H 8.764676 8.632139 7.923450 6.215386 6.266685 27 H 8.223325 8.602103 7.818833 6.533564 6.534601 28 H 2.337041 3.471750 4.593712 6.315278 5.501036 29 H 3.604854 3.149792 2.178313 3.712998 4.827188 30 H 5.777138 3.870789 3.985450 2.273796 2.348864 26 27 28 29 30 26 H 0.000000 27 H 1.735197 0.000000 28 H 10.283775 9.666938 0.000000 29 H 9.807339 9.865192 4.931111 0.000000 30 H 6.604682 7.312929 7.121502 4.537777 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714827 -1.653949 0.437595 2 6 0 -1.408930 -1.359648 0.187392 3 6 0 3.360273 -1.564336 0.260262 4 6 0 -3.660004 -0.597089 0.229016 5 6 0 -2.014147 0.921606 -0.399901 6 6 0 2.483322 -0.425753 -0.209902 7 6 0 2.285819 0.704503 0.821326 8 6 0 0.944665 1.347235 0.381806 9 6 0 0.335040 0.247656 -0.546579 10 7 0 -4.980920 -0.815927 0.466671 11 7 0 -3.320275 0.617932 -0.174049 12 7 0 -1.048771 -0.116247 -0.218510 13 8 0 3.596948 -2.448473 -0.821881 14 8 0 3.342241 1.638877 0.861579 15 8 0 1.158765 2.539343 -0.322360 16 8 0 -1.606817 2.032299 -0.751264 17 8 0 1.150148 -0.902061 -0.445874 18 1 0 -3.013908 -2.641176 0.769542 19 1 0 -0.599580 -2.072437 0.285018 20 1 0 4.300488 -1.123693 0.635450 21 1 0 2.862718 -2.071433 1.103620 22 1 0 2.900458 0.002820 -1.132232 23 1 0 2.127297 0.241629 1.807760 24 1 0 0.291612 1.504818 1.251724 25 1 0 0.338356 0.641175 -1.570999 26 1 0 -5.626405 -0.082935 0.209067 27 1 0 -5.339435 -1.746200 0.611691 28 1 0 4.156801 -3.171602 -0.501602 29 1 0 3.991489 1.328091 1.508695 30 1 0 0.262320 2.789419 -0.624200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8671975 0.2790172 0.2251962 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.4043650827 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120926397 A.U. after 11 cycles Convg = 0.5476D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000319150 RMS 0.000085864 Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 1.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00241 0.00327 0.01003 0.01019 Eigenvalues --- 0.01407 0.01539 0.02170 0.02317 0.02447 Eigenvalues --- 0.02619 0.02671 0.02713 0.02800 0.02940 Eigenvalues --- 0.03075 0.03218 0.04005 0.04203 0.05139 Eigenvalues --- 0.05251 0.05394 0.05517 0.05821 0.05970 Eigenvalues --- 0.06089 0.06164 0.06540 0.06810 0.08225 Eigenvalues --- 0.08801 0.10805 0.11196 0.13679 0.13766 Eigenvalues --- 0.14989 0.15834 0.15999 0.16002 0.16019 Eigenvalues --- 0.16061 0.16101 0.18335 0.18819 0.19675 Eigenvalues --- 0.21383 0.22200 0.22611 0.24630 0.24968 Eigenvalues --- 0.25116 0.25509 0.26704 0.27571 0.28568 Eigenvalues --- 0.29819 0.33806 0.34155 0.34313 0.34498 Eigenvalues --- 0.34567 0.34776 0.36716 0.38463 0.38793 Eigenvalues --- 0.41584 0.41939 0.42944 0.47567 0.48528 Eigenvalues --- 0.49691 0.51245 0.51268 0.51558 0.52635 Eigenvalues --- 0.55011 0.56265 0.61026 0.61226 0.62880 Eigenvalues --- 0.67975 0.70480 0.74485 0.950621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.434 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37563 -0.31294 -0.32974 0.21876 0.06995 DIIS coeff's: -0.02166 Cosine: 0.810 > 0.500 Length: 1.462 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00515526 RMS(Int)= 0.00005032 Iteration 2 RMS(Cart)= 0.00003760 RMS(Int)= 0.00003581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003581 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57349 0.00018 0.00006 0.00012 0.00018 2.57367 R2 2.70819 -0.00032 -0.00003 -0.00023 -0.00026 2.70793 R3 2.04777 -0.00025 -0.00018 0.00002 -0.00017 2.04760 R4 2.56371 -0.00024 -0.00008 -0.00028 -0.00036 2.56335 R5 2.04636 -0.00026 -0.00014 0.00005 -0.00009 2.04627 R6 2.85747 -0.00001 -0.00003 0.00007 0.00003 2.85750 R7 2.67832 0.00010 -0.00014 0.00004 -0.00009 2.67822 R8 2.08636 -0.00005 -0.00002 0.00000 -0.00001 2.08635 R9 2.08381 -0.00003 0.00009 -0.00004 0.00005 2.08386 R10 2.56974 0.00015 0.00039 0.00075 0.00114 2.57088 R11 2.50284 0.00008 -0.00022 -0.00000 -0.00022 2.50261 R12 2.56975 -0.00031 0.00022 -0.00005 0.00017 2.56992 R13 2.70039 0.00021 -0.00020 0.00048 0.00028 2.70067 R14 2.33212 -0.00007 -0.00029 -0.00005 -0.00034 2.33178 R15 2.91528 -0.00005 0.00015 -0.00002 0.00013 2.91541 R16 2.71220 0.00007 0.00011 0.00002 0.00012 2.71233 R17 2.07730 0.00004 0.00000 -0.00000 -0.00000 2.07730 R18 2.93058 0.00008 0.00013 0.00020 0.00034 2.93093 R19 2.66626 0.00018 -0.00008 0.00010 0.00002 2.66628 R20 2.08079 -0.00005 -0.00011 0.00011 -0.00000 2.08079 R21 2.95343 0.00019 -0.00025 0.00007 -0.00018 2.95325 R22 2.64751 -0.00010 -0.00012 0.00006 -0.00006 2.64745 R23 2.07704 -0.00009 0.00007 -0.00004 0.00003 2.07707 R24 2.77409 -0.00008 -0.00004 0.00002 -0.00002 2.77408 R25 2.67006 -0.00001 0.00003 -0.00017 -0.00015 2.66992 R26 2.07380 0.00006 -0.00022 0.00008 -0.00014 2.07366 R27 1.90880 -0.00013 -0.00005 0.00023 0.00018 1.90898 R28 1.90382 -0.00002 -0.00005 0.00031 0.00026 1.90408 R29 1.83111 0.00001 -0.00002 0.00004 0.00002 1.83114 R30 1.82910 0.00002 -0.00003 0.00008 0.00005 1.82915 R31 1.84890 0.00002 -0.00050 0.00011 -0.00039 1.84851 A1 2.03346 0.00001 -0.00003 0.00001 -0.00002 2.03344 A2 2.11510 -0.00007 0.00017 -0.00016 0.00001 2.11511 A3 2.13460 0.00006 -0.00014 0.00015 0.00001 2.13461 A4 2.10320 0.00007 -0.00006 0.00005 -0.00001 2.10319 A5 2.16264 -0.00017 -0.00033 -0.00004 -0.00037 2.16227 A6 2.01732 0.00009 0.00038 -0.00002 0.00037 2.01769 A7 1.90621 -0.00003 0.00004 0.00013 0.00016 1.90638 A8 1.87447 0.00004 -0.00021 0.00028 0.00007 1.87454 A9 1.89905 0.00001 -0.00019 -0.00002 -0.00021 1.89884 A10 1.94575 0.00000 0.00025 -0.00008 0.00017 1.94592 A11 1.95241 -0.00002 0.00007 -0.00014 -0.00007 1.95235 A12 1.88377 0.00000 0.00004 -0.00016 -0.00012 1.88365 A13 2.09039 0.00008 -0.00006 -0.00003 -0.00009 2.09030 A14 2.15514 -0.00006 -0.00003 0.00006 0.00002 2.15516 A15 2.03754 -0.00002 0.00008 -0.00004 0.00004 2.03758 A16 2.05512 0.00005 -0.00024 -0.00010 -0.00035 2.05476 A17 2.17158 -0.00014 0.00036 -0.00006 0.00030 2.17188 A18 2.05649 0.00009 -0.00012 0.00016 0.00005 2.05654 A19 2.00212 0.00009 0.00025 -0.00005 0.00018 2.00230 A20 1.91765 -0.00000 0.00008 -0.00015 -0.00008 1.91758 A21 1.91174 -0.00002 0.00006 -0.00011 -0.00005 1.91169 A22 1.80711 -0.00003 0.00034 0.00027 0.00063 1.80774 A23 1.90055 -0.00004 -0.00050 0.00002 -0.00048 1.90007 A24 1.92189 -0.00001 -0.00025 0.00005 -0.00020 1.92169 A25 1.79765 0.00006 -0.00014 0.00003 -0.00007 1.79758 A26 1.99150 -0.00009 0.00013 -0.00018 -0.00008 1.99142 A27 1.88524 0.00001 0.00009 0.00024 0.00033 1.88557 A28 1.96183 0.00005 -0.00033 0.00008 -0.00026 1.96157 A29 1.87929 -0.00005 0.00012 0.00002 0.00012 1.87941 A30 1.93973 0.00001 0.00013 -0.00015 -0.00002 1.93972 A31 1.78656 -0.00001 0.00038 0.00008 0.00050 1.78706 A32 1.94222 0.00000 -0.00073 0.00034 -0.00041 1.94181 A33 1.92724 -0.00002 0.00043 -0.00054 -0.00012 1.92712 A34 1.93874 0.00004 0.00022 0.00018 0.00039 1.93913 A35 1.91692 0.00005 -0.00022 -0.00035 -0.00059 1.91633 A36 1.94616 -0.00005 -0.00004 0.00026 0.00024 1.94639 A37 1.99254 0.00016 -0.00061 0.00033 -0.00029 1.99225 A38 1.88087 -0.00008 -0.00015 -0.00001 -0.00013 1.88074 A39 1.87658 0.00003 0.00050 -0.00007 0.00043 1.87701 A40 1.90304 -0.00001 0.00050 -0.00057 -0.00007 1.90297 A41 1.87586 -0.00004 -0.00060 -0.00000 -0.00060 1.87526 A42 1.93540 -0.00007 0.00039 0.00034 0.00072 1.93612 A43 2.04810 0.00004 -0.00129 -0.00171 -0.00324 2.04486 A44 2.11698 -0.00012 -0.00174 -0.00207 -0.00406 2.11292 A45 2.07074 -0.00005 -0.00150 -0.00194 -0.00370 2.06703 A46 2.09645 0.00007 0.00011 0.00001 0.00012 2.09657 A47 2.12268 -0.00015 0.00016 -0.00007 0.00008 2.12276 A48 2.14637 0.00004 0.00007 -0.00001 0.00005 2.14642 A49 2.01354 0.00011 -0.00006 0.00015 0.00007 2.01361 A50 1.88562 0.00000 -0.00006 0.00021 0.00015 1.88578 A51 1.88459 0.00000 0.00003 0.00023 0.00025 1.88485 A52 1.80547 -0.00002 0.00124 0.00033 0.00157 1.80704 A53 1.85203 0.00012 0.00012 0.00007 0.00021 1.85224 D1 0.01604 0.00000 0.00025 -0.00005 0.00020 0.01624 D2 -3.11834 -0.00002 0.00091 0.00073 0.00164 -3.11671 D3 -3.13335 -0.00001 0.00021 -0.00019 0.00001 -3.13333 D4 0.01545 -0.00003 0.00087 0.00058 0.00145 0.01690 D5 -3.13454 0.00001 -0.00079 0.00064 -0.00015 -3.13469 D6 -0.00977 0.00001 -0.00153 -0.00051 -0.00204 -0.01182 D7 0.01495 0.00002 -0.00075 0.00079 0.00004 0.01498 D8 3.13971 0.00002 -0.00149 -0.00036 -0.00186 3.13785 D9 -0.00192 -0.00002 0.00321 0.00140 0.00461 0.00269 D10 -3.10453 -0.00002 -0.00160 -0.00098 -0.00258 -3.10711 D11 3.13304 -0.00000 0.00260 0.00068 0.00328 3.13633 D12 0.03043 0.00001 -0.00221 -0.00169 -0.00390 0.02652 D13 -3.01742 -0.00002 -0.00027 -0.00087 -0.00114 -3.01856 D14 1.23892 -0.00004 -0.00091 -0.00108 -0.00200 1.23692 D15 -0.87439 -0.00001 -0.00070 -0.00097 -0.00167 -0.87606 D16 -0.90482 -0.00001 -0.00008 -0.00073 -0.00081 -0.90563 D17 -2.93167 -0.00003 -0.00073 -0.00093 -0.00167 -2.93334 D18 1.23821 -0.00000 -0.00051 -0.00083 -0.00134 1.23687 D19 1.13003 0.00002 -0.00025 -0.00077 -0.00102 1.12901 D20 -0.89682 -0.00000 -0.00090 -0.00098 -0.00188 -0.89870 D21 -3.01013 0.00002 -0.00068 -0.00087 -0.00155 -3.01168 D22 -3.13827 0.00001 -0.00465 -0.00250 -0.00716 3.13776 D23 1.07630 -0.00002 -0.00456 -0.00288 -0.00744 1.06886 D24 -1.03488 -0.00000 -0.00483 -0.00253 -0.00736 -1.04224 D25 -3.02340 0.00022 0.00596 0.00776 0.01367 -3.00973 D26 -0.21206 -0.00023 -0.01025 -0.01192 -0.02213 -0.23419 D27 0.13391 0.00022 0.00665 0.00883 0.01544 0.14935 D28 2.94525 -0.00023 -0.00956 -0.01085 -0.02036 2.92489 D29 -0.01188 -0.00000 -0.00081 -0.00033 -0.00114 -0.01302 D30 3.11335 -0.00000 -0.00153 -0.00145 -0.00299 3.11037 D31 0.02581 -0.00001 0.00415 0.00163 0.00578 0.03159 D32 -3.11632 -0.00008 0.00413 0.00072 0.00485 -3.11147 D33 -0.01961 0.00003 -0.00546 -0.00220 -0.00766 -0.02726 D34 3.08580 0.00002 -0.00100 0.00000 -0.00099 3.08481 D35 3.12249 0.00009 -0.00544 -0.00135 -0.00679 3.11570 D36 -0.05529 0.00008 -0.00098 0.00085 -0.00012 -0.05541 D37 -2.72023 0.00004 0.00080 0.00092 0.00172 -2.71851 D38 1.43142 -0.00002 0.00123 0.00090 0.00213 1.43355 D39 -0.73492 0.00003 0.00091 0.00104 0.00195 -0.73297 D40 -0.63074 0.00007 0.00127 0.00088 0.00214 -0.62860 D41 -2.76228 0.00001 0.00170 0.00086 0.00255 -2.75973 D42 1.35457 0.00006 0.00137 0.00100 0.00238 1.35694 D43 1.41391 0.00003 0.00093 0.00108 0.00202 1.41593 D44 -0.71763 -0.00003 0.00136 0.00106 0.00243 -0.71520 D45 -2.88397 0.00001 0.00104 0.00121 0.00225 -2.88171 D46 2.89013 0.00004 -0.00009 -0.00035 -0.00044 2.88969 D47 0.74378 -0.00005 -0.00063 -0.00037 -0.00099 0.74279 D48 -1.28585 0.00001 -0.00012 -0.00056 -0.00068 -1.28653 D49 0.29470 -0.00001 -0.00124 -0.00094 -0.00218 0.29253 D50 -1.77738 -0.00005 -0.00137 -0.00136 -0.00272 -1.78010 D51 2.33475 0.00003 -0.00111 -0.00154 -0.00265 2.33210 D52 2.44610 -0.00004 -0.00136 -0.00110 -0.00246 2.44364 D53 0.37402 -0.00008 -0.00149 -0.00152 -0.00300 0.37101 D54 -1.79704 -0.00000 -0.00123 -0.00170 -0.00293 -1.79997 D55 -1.69494 -0.00003 -0.00133 -0.00123 -0.00256 -1.69750 D56 2.51616 -0.00007 -0.00146 -0.00164 -0.00311 2.51306 D57 0.34511 0.00001 -0.00120 -0.00183 -0.00303 0.34208 D58 -1.57048 0.00006 0.00235 0.00019 0.00256 -1.56793 D59 2.67405 -0.00000 0.00268 0.00023 0.00289 2.67694 D60 0.56633 0.00001 0.00267 0.00026 0.00292 0.56925 D61 2.25240 -0.00000 0.00098 0.00022 0.00120 2.25361 D62 0.13575 -0.00004 0.00084 0.00073 0.00158 0.13733 D63 -1.95150 0.00008 0.00020 0.00037 0.00057 -1.95093 D64 -1.95624 0.00001 0.00044 0.00074 0.00118 -1.95506 D65 2.21029 -0.00002 0.00030 0.00125 0.00156 2.21185 D66 0.12304 0.00009 -0.00035 0.00089 0.00055 0.12359 D67 0.20497 0.00001 0.00039 0.00095 0.00134 0.20631 D68 -1.91168 -0.00003 0.00025 0.00146 0.00172 -1.90997 D69 2.28425 0.00008 -0.00040 0.00110 0.00070 2.28495 D70 3.03736 0.00004 0.00078 -0.00036 0.00044 3.03780 D71 1.05897 0.00003 0.00063 -0.00077 -0.00016 1.05881 D72 -1.08548 -0.00002 0.00078 -0.00063 0.00015 -1.08533 D73 -2.04256 0.00003 0.00890 0.00117 0.01006 -2.03250 D74 1.13576 0.00004 0.00437 -0.00107 0.00329 1.13905 D75 0.06177 0.00002 0.00867 0.00097 0.00964 0.07142 D76 -3.04309 0.00003 0.00413 -0.00126 0.00287 -3.04021 D77 2.16093 -0.00009 0.00906 0.00105 0.01012 2.17105 D78 -0.94393 -0.00008 0.00453 -0.00118 0.00335 -0.94059 D79 -0.55378 0.00006 -0.00008 -0.00019 -0.00028 -0.55406 D80 -2.72533 -0.00008 0.00045 -0.00024 0.00020 -2.72513 D81 1.49575 0.00001 0.00065 -0.00009 0.00056 1.49630 Item Value Threshold Converged? Maximum Force 0.000319 0.002500 YES RMS Force 0.000086 0.001667 YES Maximum Displacement 0.023250 0.010000 NO RMS Displacement 0.005159 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361926 0.000000 3 C 6.076075 4.771892 0.000000 4 C 1.432977 2.377039 7.085523 0.000000 5 C 2.797496 2.432165 5.958591 2.326174 0.000000 6 C 5.379115 4.020961 1.512126 6.160932 4.699439 7 C 5.539160 4.276023 2.572553 6.115302 4.477566 8 C 4.729007 3.587763 3.784988 4.999439 3.091350 9 C 3.726434 2.482513 3.617516 4.156353 2.448522 10 N 2.416590 3.624418 8.376484 1.360451 3.546255 11 N 2.429218 2.773794 7.041336 1.324326 1.359944 12 N 2.360155 1.356467 4.665102 2.692494 1.429131 13 O 6.483394 5.220027 1.417254 7.560478 6.557659 14 O 6.903898 5.654909 3.260535 7.377154 5.550757 15 O 5.755940 4.693309 4.694537 5.774450 3.562533 16 O 4.028367 3.524762 6.216407 3.477010 1.233925 17 O 4.035480 2.675880 2.412861 4.866564 3.652403 18 H 1.083544 2.134771 6.481232 2.210666 3.880718 19 H 2.161475 1.082838 3.989118 3.397702 3.381636 20 H 7.035603 5.729308 1.104048 7.987624 6.719171 21 H 5.629250 4.423030 1.102733 6.742822 5.916877 22 H 6.061953 4.708793 2.146243 6.727278 5.053592 23 H 5.374549 4.203211 2.678804 6.058590 4.746560 24 H 4.428408 3.488899 4.450332 4.588768 2.898444 25 H 4.317822 3.188160 4.166214 4.556475 2.640993 26 H 3.314801 4.404832 9.106095 2.031273 3.796984 27 H 2.630715 3.970418 8.705579 2.068960 4.379428 28 H 7.102162 5.896129 1.948963 8.263907 7.407197 29 H 7.414700 6.172346 3.213145 7.994092 6.317603 30 H 5.451666 4.544962 5.417892 5.251449 2.954094 6 7 8 9 10 6 C 0.000000 7 C 1.542769 0.000000 8 C 2.421091 1.550979 0.000000 9 C 2.276559 2.426542 1.562793 0.000000 10 N 7.505067 7.432916 6.307881 5.515765 0.000000 11 N 5.897191 5.696812 4.363838 3.692906 2.286097 12 N 3.545679 3.588944 2.544461 1.467979 4.052772 13 O 2.388854 3.789811 4.784313 4.240272 8.824480 14 O 2.479626 1.410932 2.462388 3.599675 8.686489 15 O 3.250852 2.438003 1.400970 2.445750 7.039904 16 O 4.803662 4.406444 2.877848 2.645536 4.580859 17 O 1.435301 2.340898 2.405282 1.412859 6.199516 18 H 6.005316 6.262682 5.627139 4.614330 2.700524 19 H 3.527982 4.034834 3.747586 2.636052 4.561792 20 H 2.122283 2.727519 4.175721 4.359569 9.287796 21 H 2.139397 2.848869 3.984701 3.806607 7.967859 22 H 1.099257 2.164548 2.815981 2.643185 8.084387 23 H 2.155097 1.101104 2.157639 2.960910 7.312272 24 H 3.265216 2.191566 1.099137 2.194086 5.811881 25 H 2.756231 3.085863 2.163421 1.097333 5.880427 26 H 8.126238 7.976795 6.727843 6.016305 1.010189 27 H 7.973283 8.011907 7.006321 6.122572 1.007596 28 H 3.228981 4.502870 5.614489 5.129478 9.488290 29 H 2.880714 1.942013 3.249275 4.331468 9.285279 30 H 3.931516 3.245643 1.887079 2.545413 6.456029 11 12 13 14 15 11 N 0.000000 12 N 2.387572 0.000000 13 O 7.591919 5.231676 0.000000 14 O 6.821099 4.850602 4.429217 0.000000 15 O 4.876212 3.454294 5.576498 2.640609 0.000000 16 O 2.295658 2.282885 6.866779 5.222124 2.845716 17 O 4.729189 2.346024 2.917777 3.601588 3.444264 18 H 3.406469 3.348438 6.800916 7.658199 6.736969 19 H 3.853535 2.069325 4.355654 5.439359 4.969577 20 H 7.860107 5.510169 2.091437 2.935019 4.921753 21 H 6.862809 4.568219 2.094877 3.749887 5.118101 22 H 6.324319 4.055572 2.567966 2.615410 3.184458 23 H 5.813833 3.787116 4.038684 2.079333 3.278629 24 H 3.985690 2.565396 5.552748 3.079521 2.073776 25 H 3.914636 2.079647 4.553370 3.990760 2.416473 26 H 2.439041 4.595814 9.571842 9.157514 7.292974 27 H 3.204601 4.661937 9.071730 9.321234 7.837419 28 H 8.390133 6.044187 0.968996 5.065671 6.454127 29 H 7.540068 5.521565 4.455176 0.967946 3.582826 30 H 4.214309 3.214090 6.214907 3.606688 0.978188 16 17 18 19 20 16 O 0.000000 17 O 4.037852 0.000000 18 H 5.111814 4.673694 0.000000 19 H 4.351694 2.229260 2.526999 0.000000 20 H 6.841659 3.338316 7.467282 4.999267 0.000000 21 H 6.346055 2.589259 5.908473 3.552263 1.784479 22 H 4.958511 2.086413 6.752427 4.309659 2.520156 23 H 4.873266 2.711787 5.979183 3.880326 2.821374 24 H 2.815683 3.066571 5.313895 3.800690 4.832898 25 H 2.525295 2.075585 5.246278 3.422942 4.867329 26 H 4.641322 6.854508 3.698027 5.404780 9.989982 27 H 5.481166 6.626122 2.496616 4.760304 9.658011 28 H 7.770493 3.768946 7.304826 4.948013 2.344374 29 H 6.081698 4.107177 8.080849 5.837511 2.621467 30 H 2.022688 3.802461 6.491724 5.019606 5.764497 21 22 23 24 25 21 H 0.000000 22 H 3.050050 0.000000 23 H 2.526653 3.049093 0.000000 24 H 4.403957 3.840243 2.296347 0.000000 25 H 4.570761 2.677994 3.845562 2.952255 0.000000 26 H 8.763632 8.629858 7.928699 6.218077 6.262349 27 H 8.221019 8.599257 7.821449 6.532175 6.530856 28 H 2.339634 3.470893 4.594202 6.314444 5.502939 29 H 3.605650 3.146580 2.179220 3.715338 4.826149 30 H 5.777703 3.873793 3.985795 2.275083 2.350681 26 27 28 29 30 26 H 0.000000 27 H 1.733489 0.000000 28 H 10.282385 9.665769 0.000000 29 H 9.811722 9.867119 4.929187 0.000000 30 H 6.604540 7.311296 7.123869 4.537082 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.712749 -1.651659 0.445303 2 6 0 -1.407095 -1.357084 0.193639 3 6 0 3.359823 -1.565175 0.258013 4 6 0 -3.659275 -0.597665 0.229419 5 6 0 -2.014769 0.921088 -0.403096 6 6 0 2.483504 -0.425481 -0.210692 7 6 0 2.286498 0.703769 0.821840 8 6 0 0.944246 1.346037 0.384363 9 6 0 0.335233 0.248742 -0.546963 10 7 0 -4.980548 -0.817105 0.467978 11 7 0 -3.320958 0.615720 -0.179334 12 7 0 -1.048627 -0.115963 -0.220032 13 8 0 3.594849 -2.448975 -0.824700 14 8 0 3.342183 1.639026 0.861234 15 8 0 1.157160 2.540625 -0.315883 16 8 0 -1.608100 2.031769 -0.754633 17 8 0 1.150304 -0.901085 -0.448321 18 1 0 -3.010523 -2.637081 0.783447 19 1 0 -0.597219 -2.068681 0.294973 20 1 0 4.300654 -1.125675 0.632977 21 1 0 2.862290 -2.072263 1.101425 22 1 0 2.901205 0.004342 -1.132183 23 1 0 2.129661 0.240237 1.808233 24 1 0 0.291099 1.499888 1.254898 25 1 0 0.338076 0.644660 -1.570379 26 1 0 -5.625760 -0.090036 0.193108 27 1 0 -5.337081 -1.750272 0.599637 28 1 0 4.159688 -3.169370 -0.506990 29 1 0 3.993964 1.327275 1.505372 30 1 0 0.261207 2.792104 -0.617343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8669171 0.2790362 0.2252563 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.4004974244 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120940105 A.U. after 10 cycles Convg = 0.6704D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000314942 RMS 0.000083194 Step number 16 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.08D+00 RLast= 4.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00229 0.00241 0.00839 0.01021 Eigenvalues --- 0.01358 0.01437 0.02096 0.02185 0.02538 Eigenvalues --- 0.02604 0.02655 0.02753 0.02839 0.02949 Eigenvalues --- 0.02998 0.03192 0.03971 0.04209 0.05141 Eigenvalues --- 0.05261 0.05380 0.05455 0.05831 0.05986 Eigenvalues --- 0.06102 0.06144 0.06414 0.06923 0.08194 Eigenvalues --- 0.08778 0.10790 0.11200 0.13717 0.14014 Eigenvalues --- 0.14660 0.15835 0.16000 0.16001 0.16024 Eigenvalues --- 0.16079 0.16104 0.18491 0.19401 0.19976 Eigenvalues --- 0.21459 0.22309 0.22618 0.24463 0.24970 Eigenvalues --- 0.25129 0.25608 0.26598 0.27564 0.28553 Eigenvalues --- 0.29708 0.33849 0.34157 0.34318 0.34390 Eigenvalues --- 0.34561 0.34652 0.36655 0.38484 0.38871 Eigenvalues --- 0.41504 0.41939 0.42747 0.47445 0.48533 Eigenvalues --- 0.49212 0.51266 0.51332 0.51729 0.52762 Eigenvalues --- 0.54862 0.55781 0.61071 0.61321 0.63080 Eigenvalues --- 0.67381 0.69175 0.73647 0.958411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.325 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00843982 RMS(Int)= 0.00025153 Iteration 2 RMS(Cart)= 0.00019928 RMS(Int)= 0.00016877 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016877 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57367 0.00017 0.00000 0.00061 0.00061 2.57428 R2 2.70793 -0.00029 0.00000 -0.00103 -0.00103 2.70690 R3 2.04760 -0.00019 0.00000 -0.00052 -0.00052 2.04708 R4 2.56335 -0.00015 0.00000 -0.00090 -0.00090 2.56245 R5 2.04627 -0.00022 0.00000 -0.00040 -0.00040 2.04587 R6 2.85750 -0.00001 0.00000 -0.00006 -0.00006 2.85744 R7 2.67822 0.00009 0.00000 -0.00003 -0.00003 2.67819 R8 2.08635 -0.00006 0.00000 -0.00016 -0.00016 2.08619 R9 2.08386 -0.00002 0.00000 0.00011 0.00011 2.08397 R10 2.57088 0.00020 0.00000 0.00296 0.00296 2.57384 R11 2.50261 0.00010 0.00000 -0.00037 -0.00037 2.50224 R12 2.56992 -0.00031 0.00000 0.00005 0.00005 2.56997 R13 2.70067 0.00013 0.00000 0.00089 0.00089 2.70155 R14 2.33178 0.00009 0.00000 -0.00065 -0.00065 2.33113 R15 2.91541 -0.00005 0.00000 -0.00009 -0.00009 2.91532 R16 2.71233 -0.00000 0.00000 0.00016 0.00016 2.71249 R17 2.07730 0.00004 0.00000 0.00006 0.00006 2.07736 R18 2.93093 0.00005 0.00000 0.00052 0.00052 2.93145 R19 2.66628 0.00013 0.00000 0.00013 0.00013 2.66640 R20 2.08079 -0.00005 0.00000 -0.00015 -0.00015 2.08063 R21 2.95325 0.00019 0.00000 -0.00008 -0.00008 2.95317 R22 2.64745 -0.00015 0.00000 -0.00037 -0.00037 2.64708 R23 2.07707 -0.00008 0.00000 -0.00008 -0.00008 2.07699 R24 2.77408 -0.00006 0.00000 -0.00022 -0.00022 2.77386 R25 2.66992 -0.00001 0.00000 -0.00010 -0.00010 2.66981 R26 2.07366 0.00008 0.00000 -0.00013 -0.00013 2.07353 R27 1.90898 -0.00007 0.00000 0.00047 0.00047 1.90945 R28 1.90408 0.00004 0.00000 0.00074 0.00074 1.90482 R29 1.83114 -0.00000 0.00000 0.00001 0.00001 1.83115 R30 1.82915 0.00000 0.00000 -0.00000 -0.00000 1.82915 R31 1.84851 0.00015 0.00000 -0.00069 -0.00069 1.84782 A1 2.03344 0.00001 0.00000 0.00005 0.00005 2.03348 A2 2.11511 -0.00007 0.00000 -0.00029 -0.00029 2.11482 A3 2.13461 0.00006 0.00000 0.00025 0.00025 2.13486 A4 2.10319 0.00006 0.00000 0.00017 0.00016 2.10336 A5 2.16227 -0.00012 0.00000 -0.00115 -0.00115 2.16112 A6 2.01769 0.00006 0.00000 0.00097 0.00097 2.01866 A7 1.90638 -0.00005 0.00000 0.00000 0.00000 1.90638 A8 1.87454 0.00003 0.00000 0.00001 0.00001 1.87455 A9 1.89884 0.00004 0.00000 -0.00008 -0.00008 1.89876 A10 1.94592 0.00000 0.00000 0.00024 0.00024 1.94616 A11 1.95235 -0.00002 0.00000 -0.00018 -0.00018 1.95217 A12 1.88365 -0.00000 0.00000 0.00001 0.00001 1.88366 A13 2.09030 0.00007 0.00000 0.00002 0.00002 2.09032 A14 2.15516 -0.00005 0.00000 -0.00010 -0.00010 2.15506 A15 2.03758 -0.00002 0.00000 0.00000 0.00000 2.03758 A16 2.05476 0.00008 0.00000 -0.00057 -0.00057 2.05419 A17 2.17188 -0.00015 0.00000 0.00051 0.00051 2.17240 A18 2.05654 0.00007 0.00000 0.00005 0.00006 2.05659 A19 2.00230 0.00007 0.00000 0.00052 0.00052 2.00282 A20 1.91758 -0.00001 0.00000 -0.00023 -0.00023 1.91735 A21 1.91169 -0.00001 0.00000 0.00004 0.00004 1.91173 A22 1.80774 -0.00003 0.00000 0.00065 0.00065 1.80840 A23 1.90007 -0.00003 0.00000 -0.00074 -0.00074 1.89934 A24 1.92169 -0.00001 0.00000 -0.00025 -0.00025 1.92144 A25 1.79758 0.00008 0.00000 0.00003 0.00002 1.79760 A26 1.99142 -0.00011 0.00000 -0.00050 -0.00050 1.99093 A27 1.88557 0.00002 0.00000 0.00071 0.00071 1.88628 A28 1.96157 0.00005 0.00000 -0.00017 -0.00017 1.96140 A29 1.87941 -0.00004 0.00000 0.00006 0.00006 1.87947 A30 1.93972 0.00001 0.00000 -0.00006 -0.00006 1.93965 A31 1.78706 -0.00005 0.00000 0.00047 0.00047 1.78754 A32 1.94181 0.00006 0.00000 -0.00070 -0.00070 1.94111 A33 1.92712 -0.00002 0.00000 0.00009 0.00009 1.92721 A34 1.93913 0.00001 0.00000 0.00043 0.00043 1.93956 A35 1.91633 0.00007 0.00000 -0.00032 -0.00032 1.91601 A36 1.94639 -0.00007 0.00000 0.00006 0.00006 1.94645 A37 1.99225 0.00016 0.00000 -0.00010 -0.00010 1.99215 A38 1.88074 -0.00005 0.00000 -0.00020 -0.00020 1.88053 A39 1.87701 -0.00001 0.00000 0.00039 0.00039 1.87740 A40 1.90297 -0.00002 0.00000 0.00027 0.00027 1.90324 A41 1.87526 -0.00001 0.00000 -0.00056 -0.00056 1.87470 A42 1.93612 -0.00008 0.00000 0.00022 0.00022 1.93634 A43 2.04486 0.00002 0.00000 -0.00848 -0.00966 2.03520 A44 2.11292 -0.00010 0.00000 -0.01071 -0.01188 2.10103 A45 2.06703 -0.00005 0.00000 -0.00987 -0.01118 2.05586 A46 2.09657 0.00006 0.00000 0.00042 0.00041 2.09698 A47 2.12276 -0.00015 0.00000 -0.00020 -0.00022 2.12254 A48 2.14642 0.00010 0.00000 0.00024 0.00022 2.14664 A49 2.01361 0.00005 0.00000 0.00024 0.00023 2.01384 A50 1.88578 -0.00003 0.00000 -0.00013 -0.00013 1.88565 A51 1.88485 -0.00006 0.00000 0.00008 0.00008 1.88492 A52 1.80704 -0.00024 0.00000 0.00118 0.00118 1.80822 A53 1.85224 0.00011 0.00000 0.00036 0.00036 1.85260 D1 0.01624 -0.00000 0.00000 0.00014 0.00014 0.01638 D2 -3.11671 -0.00003 0.00000 0.00161 0.00161 -3.11510 D3 -3.13333 -0.00000 0.00000 0.00042 0.00042 -3.13292 D4 0.01690 -0.00004 0.00000 0.00189 0.00189 0.01879 D5 -3.13469 0.00002 0.00000 0.00237 0.00237 -3.13231 D6 -0.01182 0.00002 0.00000 -0.00235 -0.00235 -0.01417 D7 0.01498 0.00002 0.00000 0.00210 0.00210 0.01708 D8 3.13785 0.00002 0.00000 -0.00263 -0.00263 3.13522 D9 0.00269 -0.00004 0.00000 0.00609 0.00609 0.00878 D10 -3.10711 -0.00001 0.00000 -0.00502 -0.00502 -3.11213 D11 3.13633 -0.00001 0.00000 0.00473 0.00473 3.14105 D12 0.02652 0.00002 0.00000 -0.00638 -0.00638 0.02014 D13 -3.01856 -0.00001 0.00000 -0.00124 -0.00124 -3.01980 D14 1.23692 -0.00002 0.00000 -0.00224 -0.00223 1.23469 D15 -0.87606 -0.00000 0.00000 -0.00181 -0.00181 -0.87787 D16 -0.90563 -0.00002 0.00000 -0.00094 -0.00094 -0.90657 D17 -2.93334 -0.00003 0.00000 -0.00194 -0.00194 -2.93528 D18 1.23687 -0.00001 0.00000 -0.00151 -0.00151 1.23536 D19 1.12901 0.00001 0.00000 -0.00097 -0.00097 1.12803 D20 -0.89870 0.00001 0.00000 -0.00197 -0.00197 -0.90067 D21 -3.01168 0.00003 0.00000 -0.00154 -0.00154 -3.01322 D22 3.13776 0.00002 0.00000 -0.01377 -0.01377 3.12399 D23 1.06886 0.00001 0.00000 -0.01393 -0.01393 1.05492 D24 -1.04224 0.00002 0.00000 -0.01398 -0.01398 -1.05622 D25 -3.00973 0.00017 0.00000 0.03398 0.03373 -2.97600 D26 -0.23419 -0.00023 0.00000 -0.05567 -0.05542 -0.28961 D27 0.14935 0.00017 0.00000 0.03839 0.03814 0.18749 D28 2.92489 -0.00023 0.00000 -0.05126 -0.05101 2.87388 D29 -0.01302 0.00001 0.00000 -0.00195 -0.00195 -0.01497 D30 3.11037 0.00001 0.00000 -0.00654 -0.00654 3.10382 D31 0.03159 -0.00004 0.00000 0.00792 0.00792 0.03951 D32 -3.11147 -0.00007 0.00000 0.00635 0.00635 -3.10513 D33 -0.02726 0.00007 0.00000 -0.01019 -0.01019 -0.03745 D34 3.08481 0.00004 0.00000 0.00012 0.00013 3.08494 D35 3.11570 0.00009 0.00000 -0.00873 -0.00873 3.10697 D36 -0.05541 0.00006 0.00000 0.00159 0.00159 -0.05382 D37 -2.71851 0.00004 0.00000 0.00190 0.00190 -2.71661 D38 1.43355 -0.00002 0.00000 0.00237 0.00237 1.43592 D39 -0.73297 0.00004 0.00000 0.00226 0.00226 -0.73071 D40 -0.62860 0.00005 0.00000 0.00234 0.00234 -0.62626 D41 -2.75973 -0.00001 0.00000 0.00281 0.00281 -2.75692 D42 1.35694 0.00005 0.00000 0.00269 0.00269 1.35964 D43 1.41593 0.00002 0.00000 0.00206 0.00206 1.41798 D44 -0.71520 -0.00004 0.00000 0.00253 0.00253 -0.71267 D45 -2.88171 0.00001 0.00000 0.00241 0.00241 -2.87930 D46 2.88969 0.00001 0.00000 -0.00028 -0.00028 2.88941 D47 0.74279 -0.00006 0.00000 -0.00116 -0.00116 0.74163 D48 -1.28653 -0.00001 0.00000 -0.00054 -0.00054 -1.28708 D49 0.29253 0.00001 0.00000 -0.00226 -0.00226 0.29026 D50 -1.78010 -0.00001 0.00000 -0.00271 -0.00271 -1.78281 D51 2.33210 0.00005 0.00000 -0.00234 -0.00234 2.32976 D52 2.44364 -0.00005 0.00000 -0.00294 -0.00294 2.44070 D53 0.37101 -0.00006 0.00000 -0.00338 -0.00338 0.36763 D54 -1.79997 -0.00000 0.00000 -0.00302 -0.00302 -1.80299 D55 -1.69750 -0.00003 0.00000 -0.00309 -0.00309 -1.70059 D56 2.51306 -0.00005 0.00000 -0.00353 -0.00353 2.50952 D57 0.34208 0.00001 0.00000 -0.00317 -0.00317 0.33891 D58 -1.56793 0.00006 0.00000 -0.00033 -0.00033 -1.56825 D59 2.67694 -0.00001 0.00000 0.00010 0.00010 2.67704 D60 0.56925 0.00000 0.00000 0.00019 0.00019 0.56944 D61 2.25361 -0.00001 0.00000 0.00169 0.00169 2.25529 D62 0.13733 -0.00005 0.00000 0.00155 0.00155 0.13888 D63 -1.95093 0.00007 0.00000 0.00119 0.00119 -1.94974 D64 -1.95506 0.00004 0.00000 0.00134 0.00134 -1.95372 D65 2.21185 -0.00001 0.00000 0.00120 0.00120 2.21305 D66 0.12359 0.00012 0.00000 0.00084 0.00084 0.12443 D67 0.20631 0.00001 0.00000 0.00148 0.00148 0.20779 D68 -1.90997 -0.00004 0.00000 0.00135 0.00135 -1.90862 D69 2.28495 0.00009 0.00000 0.00098 0.00098 2.28594 D70 3.03780 -0.00001 0.00000 0.00301 0.00301 3.04081 D71 1.05881 0.00001 0.00000 0.00259 0.00259 1.06140 D72 -1.08533 -0.00004 0.00000 0.00265 0.00265 -1.08267 D73 -2.03250 -0.00006 0.00000 0.01340 0.01340 -2.01910 D74 1.13905 -0.00002 0.00000 0.00294 0.00294 1.14199 D75 0.07142 -0.00002 0.00000 0.01327 0.01327 0.08469 D76 -3.04021 0.00001 0.00000 0.00281 0.00281 -3.03741 D77 2.17105 -0.00014 0.00000 0.01336 0.01336 2.18441 D78 -0.94059 -0.00010 0.00000 0.00289 0.00289 -0.93769 D79 -0.55406 0.00007 0.00000 -0.00014 -0.00014 -0.55420 D80 -2.72513 -0.00009 0.00000 -0.00006 -0.00006 -2.72519 D81 1.49630 -0.00002 0.00000 0.00033 0.00033 1.49664 Item Value Threshold Converged? Maximum Force 0.000315 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.041406 0.010000 NO RMS Displacement 0.008472 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362251 0.000000 3 C 6.073969 4.769696 0.000000 4 C 1.432430 2.376878 7.084485 0.000000 5 C 2.797377 2.432014 5.959473 2.326298 0.000000 6 C 5.378101 4.019623 1.512094 6.160728 4.700599 7 C 5.534876 4.271476 2.572913 6.114554 4.480343 8 C 4.723429 3.581827 3.784991 4.997327 3.093210 9 C 3.726495 2.482144 3.617541 4.156467 2.448996 10 N 2.417468 3.625816 8.376500 1.362015 3.547672 11 N 2.428490 2.773256 7.041497 1.324128 1.359969 12 N 2.360134 1.355989 4.665020 2.692586 1.429600 13 O 6.482727 5.219274 1.417237 7.558580 6.556353 14 O 6.899266 5.650185 3.261830 7.375883 5.552481 15 O 5.751746 4.689198 4.695659 5.772325 3.562847 16 O 4.027814 3.524189 6.218007 3.476829 1.233581 17 O 4.036514 2.676712 2.412711 4.866913 3.652847 18 H 1.083267 2.134659 6.477477 2.210084 3.880307 19 H 2.160940 1.082627 3.986418 3.396913 3.381860 20 H 7.032848 5.726537 1.103966 7.986893 6.721016 21 H 5.625540 4.419411 1.102790 6.741331 5.918181 22 H 6.063317 4.709750 2.146267 6.728092 5.054358 23 H 5.370047 4.198676 2.679195 6.059228 4.751784 24 H 4.418319 3.478741 4.449127 4.584929 2.901823 25 H 4.321403 3.191431 4.166647 4.557783 2.639676 26 H 3.310222 4.399594 9.101190 2.027034 3.791976 27 H 2.627062 3.965476 8.700239 2.063921 4.372787 28 H 7.109790 5.902887 1.948867 8.269613 7.410941 29 H 7.410389 6.168045 3.214898 7.993674 6.320423 30 H 5.449616 4.543241 5.420073 5.250692 2.955249 6 7 8 9 10 6 C 0.000000 7 C 1.542722 0.000000 8 C 2.421295 1.551256 0.000000 9 C 2.276891 2.427184 1.562749 0.000000 10 N 7.506133 7.432585 6.306314 5.517436 0.000000 11 N 5.897839 5.699259 4.365150 3.693035 2.287271 12 N 3.545986 3.590115 2.544250 1.467864 4.054401 13 O 2.388817 3.790067 4.784035 4.239305 8.824256 14 O 2.479245 1.411001 2.462536 3.599125 8.685582 15 O 3.252002 2.437499 1.400774 2.445914 7.038432 16 O 4.805380 4.410677 2.882165 2.646118 4.581834 17 O 1.435388 2.341528 2.405024 1.412804 6.201513 18 H 6.003076 6.255399 5.619120 4.613901 2.701038 19 H 3.526739 4.028431 3.740693 2.636606 4.562299 20 H 2.122203 2.728412 4.176615 4.360016 9.287842 21 H 2.139355 2.848843 3.983846 3.806708 7.966959 22 H 1.099291 2.163986 2.816765 2.643676 8.086945 23 H 2.155525 1.101023 2.157866 2.963180 7.312696 24 H 3.264594 2.191845 1.099095 2.193781 5.807848 25 H 2.756854 3.086071 2.163628 1.097267 5.883908 26 H 8.121598 7.977435 6.726898 6.010554 1.010437 27 H 7.967720 8.010856 7.002861 6.115599 1.007986 28 H 3.228834 4.502631 5.615169 5.131751 9.496104 29 H 2.880515 1.942122 3.249522 4.331635 9.284995 30 H 3.934005 3.245744 1.887489 2.547723 6.455864 11 12 13 14 15 11 N 0.000000 12 N 2.387585 0.000000 13 O 7.589575 5.229894 0.000000 14 O 6.822908 4.850899 4.430391 0.000000 15 O 4.876370 3.453641 5.578214 2.638939 0.000000 16 O 2.295690 2.283048 6.865914 5.225201 2.848128 17 O 4.729129 2.346110 2.916260 3.601403 3.444645 18 H 3.405631 3.347953 6.800425 7.650635 6.731068 19 H 3.852870 2.069355 4.356611 5.433324 4.965666 20 H 7.861361 5.510724 2.091525 2.937407 4.923499 21 H 6.863377 4.568441 2.094784 3.751143 5.117991 22 H 6.324751 4.055906 2.568727 2.613300 3.186741 23 H 5.818840 3.790610 4.039046 2.079287 3.277320 24 H 3.988200 2.564988 5.550988 3.080974 2.073612 25 H 3.913562 2.079083 4.553243 3.989043 2.417336 26 H 2.434264 4.590325 9.561415 9.158322 7.290204 27 H 3.197980 4.655427 9.061091 9.320192 7.831928 28 H 8.394087 6.048107 0.969001 5.063457 6.454668 29 H 7.543095 5.522913 4.456846 0.967943 3.580952 30 H 4.215194 3.215063 6.217938 3.604846 0.977822 16 17 18 19 20 16 O 0.000000 17 O 4.038182 0.000000 18 H 5.110920 4.674480 0.000000 19 H 4.351768 2.231656 2.525764 0.000000 20 H 6.844544 3.338339 7.462123 4.995315 0.000000 21 H 6.348139 2.589817 5.902035 3.546532 1.784462 22 H 4.959382 2.086338 6.753626 4.312047 2.519523 23 H 4.879750 2.714368 5.970274 3.872172 2.821614 24 H 2.823234 3.065528 5.299920 3.788325 4.833024 25 H 2.522693 2.075638 5.250752 3.428485 4.867832 26 H 4.636731 6.848018 3.694754 5.398816 9.987267 27 H 5.474218 6.619164 2.496575 4.754855 9.654519 28 H 7.772918 3.771896 7.313511 4.956860 2.339496 29 H 6.085695 4.107840 8.073038 5.831310 2.624081 30 H 2.025755 3.804757 6.488427 5.018510 5.766872 21 22 23 24 25 21 H 0.000000 22 H 3.050155 0.000000 23 H 2.526934 3.048790 0.000000 24 H 4.401497 3.840494 2.296231 0.000000 25 H 4.571315 2.678915 3.847152 2.952460 0.000000 26 H 8.760767 8.623410 7.934164 6.221061 6.253149 27 H 8.218187 8.591808 7.825630 6.531501 6.520781 28 H 2.344286 3.468436 4.595650 6.314765 5.504704 29 H 3.607817 3.144236 2.179303 3.716781 4.825026 30 H 5.778616 3.877648 3.985199 2.274724 2.354519 26 27 28 29 30 26 H 0.000000 27 H 1.728237 0.000000 28 H 10.280299 9.665182 0.000000 29 H 9.814863 9.868777 4.926972 0.000000 30 H 6.601967 7.306108 7.126621 4.535039 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710395 -1.648530 0.455478 2 6 0 -1.404963 -1.353936 0.200940 3 6 0 3.359715 -1.565773 0.255426 4 6 0 -3.658373 -0.598423 0.230823 5 6 0 -2.015797 0.920044 -0.407819 6 6 0 2.484020 -0.424810 -0.211252 7 6 0 2.286707 0.702811 0.822928 8 6 0 0.943173 1.344392 0.387399 9 6 0 0.335491 0.249626 -0.547691 10 7 0 -4.980408 -0.817367 0.474485 11 7 0 -3.321823 0.612516 -0.185923 12 7 0 -1.048499 -0.116299 -0.223199 13 8 0 3.593356 -2.448361 -0.828555 14 8 0 3.341542 1.639154 0.861765 15 8 0 1.155054 2.541664 -0.308168 16 8 0 -1.610128 2.030462 -0.760135 17 8 0 1.151036 -0.899998 -0.451436 18 1 0 -3.006082 -2.631250 0.802317 19 1 0 -0.595050 -2.064452 0.307192 20 1 0 4.300941 -1.127520 0.630617 21 1 0 2.862095 -2.073693 1.098360 22 1 0 2.902476 0.007100 -1.131464 23 1 0 2.131502 0.238540 1.809141 24 1 0 0.289630 1.494223 1.258285 25 1 0 0.338655 0.648291 -1.569969 26 1 0 -5.622531 -0.102093 0.162964 27 1 0 -5.332818 -1.757148 0.567514 28 1 0 4.168095 -3.162845 -0.515265 29 1 0 3.994481 1.327606 1.504823 30 1 0 0.259361 2.795516 -0.607214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8667253 0.2790071 0.2253417 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.3942374542 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120959154 A.U. after 10 cycles Convg = 0.9032D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000516004 RMS 0.000091059 Step number 17 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00240 0.00281 0.00715 0.01021 Eigenvalues --- 0.01290 0.01431 0.01988 0.02181 0.02544 Eigenvalues --- 0.02604 0.02648 0.02738 0.02857 0.02948 Eigenvalues --- 0.03082 0.03212 0.03964 0.04217 0.05135 Eigenvalues --- 0.05253 0.05360 0.05443 0.05835 0.05936 Eigenvalues --- 0.06062 0.06135 0.06373 0.06892 0.08185 Eigenvalues --- 0.08792 0.10764 0.11192 0.13718 0.14090 Eigenvalues --- 0.14763 0.15837 0.15998 0.16003 0.16020 Eigenvalues --- 0.16076 0.16124 0.18451 0.19390 0.19907 Eigenvalues --- 0.21620 0.22333 0.22586 0.24473 0.24967 Eigenvalues --- 0.25134 0.25674 0.26561 0.27503 0.28558 Eigenvalues --- 0.29404 0.33843 0.34158 0.34284 0.34347 Eigenvalues --- 0.34563 0.34623 0.36830 0.38508 0.38884 Eigenvalues --- 0.41486 0.41934 0.42474 0.47390 0.48532 Eigenvalues --- 0.49331 0.51266 0.51352 0.51915 0.52727 Eigenvalues --- 0.54893 0.55695 0.61088 0.61594 0.62909 Eigenvalues --- 0.66763 0.69053 0.74062 0.966921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.152 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.01762 -0.01762 Cosine: 0.980 > 0.500 Length: 1.021 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00687647 RMS(Int)= 0.00001569 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57428 0.00007 0.00001 0.00027 0.00028 2.57456 R2 2.70690 -0.00014 -0.00002 -0.00069 -0.00071 2.70619 R3 2.04708 -0.00001 -0.00001 -0.00029 -0.00030 2.04678 R4 2.56245 0.00005 -0.00002 -0.00022 -0.00024 2.56221 R5 2.04587 -0.00005 -0.00001 -0.00034 -0.00035 2.04552 R6 2.85744 0.00002 -0.00000 0.00007 0.00007 2.85751 R7 2.67819 0.00009 -0.00000 0.00019 0.00019 2.67838 R8 2.08619 -0.00003 -0.00000 -0.00007 -0.00007 2.08612 R9 2.08397 -0.00002 0.00000 -0.00009 -0.00009 2.08388 R10 2.57384 0.00052 0.00005 0.00053 0.00059 2.57442 R11 2.50224 0.00008 -0.00001 0.00016 0.00015 2.50239 R12 2.56997 -0.00020 0.00000 -0.00056 -0.00056 2.56940 R13 2.70155 -0.00007 0.00002 0.00043 0.00044 2.70200 R14 2.33113 0.00038 -0.00001 0.00007 0.00006 2.33119 R15 2.91532 0.00000 -0.00000 0.00005 0.00005 2.91537 R16 2.71249 -0.00006 0.00000 -0.00022 -0.00022 2.71227 R17 2.07736 0.00002 0.00000 0.00010 0.00010 2.07746 R18 2.93145 0.00001 0.00001 0.00083 0.00084 2.93229 R19 2.66640 0.00007 0.00000 0.00031 0.00031 2.66672 R20 2.08063 -0.00002 -0.00000 -0.00013 -0.00013 2.08050 R21 2.95317 0.00014 -0.00000 0.00019 0.00018 2.95335 R22 2.64708 -0.00001 -0.00001 -0.00038 -0.00039 2.64669 R23 2.07699 -0.00002 -0.00000 0.00009 0.00009 2.07708 R24 2.77386 -0.00005 -0.00000 -0.00004 -0.00004 2.77382 R25 2.66981 -0.00005 -0.00000 -0.00008 -0.00008 2.66973 R26 2.07353 0.00009 -0.00000 0.00026 0.00026 2.07379 R27 1.90945 0.00016 0.00001 0.00004 0.00005 1.90950 R28 1.90482 0.00023 0.00001 0.00018 0.00019 1.90501 R29 1.83115 -0.00000 0.00000 0.00001 0.00001 1.83116 R30 1.82915 0.00001 -0.00000 0.00005 0.00005 1.82919 R31 1.84782 0.00041 -0.00001 0.00038 0.00037 1.84818 A1 2.03348 0.00001 0.00000 0.00009 0.00009 2.03358 A2 2.11482 -0.00004 -0.00001 -0.00045 -0.00045 2.11437 A3 2.13486 0.00003 0.00000 0.00035 0.00036 2.13522 A4 2.10336 -0.00000 0.00000 0.00036 0.00036 2.10372 A5 2.16112 0.00003 -0.00002 -0.00074 -0.00076 2.16036 A6 2.01866 -0.00003 0.00002 0.00039 0.00041 2.01907 A7 1.90638 -0.00004 0.00000 -0.00017 -0.00017 1.90621 A8 1.87455 0.00003 0.00000 0.00035 0.00035 1.87489 A9 1.89876 0.00004 -0.00000 0.00016 0.00016 1.89891 A10 1.94616 -0.00001 0.00000 -0.00015 -0.00015 1.94601 A11 1.95217 -0.00002 -0.00000 -0.00018 -0.00018 1.95199 A12 1.88366 -0.00001 0.00000 0.00003 0.00003 1.88369 A13 2.09032 0.00002 0.00000 0.00038 0.00038 2.09070 A14 2.15506 -0.00003 -0.00000 -0.00029 -0.00030 2.15476 A15 2.03758 0.00000 0.00000 -0.00009 -0.00009 2.03749 A16 2.05419 0.00010 -0.00001 0.00020 0.00019 2.05438 A17 2.17240 -0.00015 0.00001 -0.00046 -0.00045 2.17195 A18 2.05659 0.00005 0.00000 0.00026 0.00026 2.05685 A19 2.00282 0.00002 0.00001 0.00023 0.00024 2.00305 A20 1.91735 0.00000 -0.00000 -0.00027 -0.00027 1.91708 A21 1.91173 -0.00000 0.00000 -0.00010 -0.00010 1.91163 A22 1.80840 -0.00001 0.00001 0.00084 0.00085 1.80924 A23 1.89934 0.00000 -0.00001 -0.00046 -0.00047 1.89886 A24 1.92144 -0.00001 -0.00000 -0.00021 -0.00021 1.92122 A25 1.79760 0.00008 0.00000 0.00078 0.00078 1.79838 A26 1.99093 -0.00011 -0.00001 -0.00110 -0.00111 1.98982 A27 1.88628 0.00002 0.00001 0.00083 0.00084 1.88712 A28 1.96140 0.00004 -0.00000 -0.00018 -0.00018 1.96122 A29 1.87947 -0.00002 0.00000 0.00038 0.00039 1.87985 A30 1.93965 -0.00000 -0.00000 -0.00052 -0.00052 1.93913 A31 1.78754 -0.00010 0.00001 0.00015 0.00015 1.78769 A32 1.94111 0.00016 -0.00001 0.00048 0.00047 1.94158 A33 1.92721 -0.00003 0.00000 -0.00098 -0.00098 1.92623 A34 1.93956 -0.00004 0.00001 0.00096 0.00097 1.94053 A35 1.91601 0.00008 -0.00001 -0.00063 -0.00063 1.91538 A36 1.94645 -0.00007 0.00000 0.00001 0.00001 1.94646 A37 1.99215 0.00015 -0.00000 0.00080 0.00080 1.99295 A38 1.88053 0.00004 -0.00000 -0.00034 -0.00035 1.88018 A39 1.87740 -0.00008 0.00001 0.00010 0.00011 1.87751 A40 1.90324 -0.00011 0.00000 -0.00068 -0.00067 1.90257 A41 1.87470 0.00004 -0.00001 0.00080 0.00079 1.87549 A42 1.93634 -0.00004 0.00000 -0.00071 -0.00071 1.93563 A43 2.03520 0.00002 -0.00017 -0.00040 -0.00060 2.03460 A44 2.10103 -0.00002 -0.00021 -0.00110 -0.00134 2.09969 A45 2.05586 -0.00005 -0.00020 -0.00104 -0.00127 2.05459 A46 2.09698 0.00001 0.00001 0.00037 0.00038 2.09736 A47 2.12254 -0.00008 -0.00000 -0.00055 -0.00056 2.12198 A48 2.14664 0.00013 0.00000 -0.00041 -0.00040 2.14623 A49 2.01384 -0.00005 0.00000 0.00089 0.00089 2.01474 A50 1.88565 -0.00001 -0.00000 -0.00007 -0.00007 1.88557 A51 1.88492 -0.00009 0.00000 -0.00037 -0.00037 1.88455 A52 1.80822 -0.00029 0.00002 0.00000 0.00002 1.80825 A53 1.85260 0.00005 0.00001 0.00014 0.00014 1.85274 D1 0.01638 -0.00001 0.00000 -0.00044 -0.00043 0.01595 D2 -3.11510 -0.00004 0.00003 -0.00148 -0.00145 -3.11655 D3 -3.13292 0.00000 0.00001 -0.00040 -0.00039 -3.13331 D4 0.01879 -0.00003 0.00003 -0.00144 -0.00141 0.01738 D5 -3.13231 0.00003 0.00004 0.00204 0.00208 -3.13024 D6 -0.01417 0.00003 -0.00004 0.00170 0.00165 -0.01252 D7 0.01708 0.00002 0.00004 0.00200 0.00204 0.01912 D8 3.13522 0.00002 -0.00005 0.00166 0.00161 3.13683 D9 0.00878 -0.00006 0.00011 -0.00309 -0.00298 0.00580 D10 -3.11213 0.00002 -0.00009 0.00105 0.00096 -3.11117 D11 3.14105 -0.00003 0.00008 -0.00214 -0.00205 3.13900 D12 0.02014 0.00005 -0.00011 0.00200 0.00189 0.02203 D13 -3.01980 -0.00001 -0.00002 -0.00038 -0.00040 -3.02019 D14 1.23469 -0.00001 -0.00004 -0.00139 -0.00143 1.23325 D15 -0.87787 0.00000 -0.00003 -0.00090 -0.00093 -0.87879 D16 -0.90657 -0.00002 -0.00002 -0.00045 -0.00047 -0.90704 D17 -2.93528 -0.00002 -0.00003 -0.00147 -0.00150 -2.93678 D18 1.23536 -0.00001 -0.00003 -0.00097 -0.00100 1.23436 D19 1.12803 0.00001 -0.00002 -0.00015 -0.00017 1.12787 D20 -0.90067 0.00001 -0.00003 -0.00117 -0.00120 -0.90187 D21 -3.01322 0.00002 -0.00003 -0.00067 -0.00070 -3.01392 D22 3.12399 0.00004 -0.00024 0.00340 0.00316 3.12715 D23 1.05492 0.00004 -0.00025 0.00317 0.00293 1.05785 D24 -1.05622 0.00006 -0.00025 0.00337 0.00312 -1.05310 D25 -2.97600 -0.00001 0.00059 0.00309 0.00368 -2.97233 D26 -0.28961 -0.00013 -0.00098 -0.00313 -0.00410 -0.29371 D27 0.18749 -0.00001 0.00067 0.00341 0.00408 0.19157 D28 2.87388 -0.00013 -0.00090 -0.00281 -0.00370 2.87019 D29 -0.01497 0.00002 -0.00003 0.00075 0.00071 -0.01426 D30 3.10382 0.00002 -0.00012 0.00042 0.00031 3.10413 D31 0.03951 -0.00008 0.00014 -0.00416 -0.00402 0.03549 D32 -3.10513 -0.00006 0.00011 -0.00407 -0.00396 -3.10909 D33 -0.03745 0.00010 -0.00018 0.00545 0.00527 -0.03218 D34 3.08494 0.00003 0.00000 0.00160 0.00160 3.08654 D35 3.10697 0.00009 -0.00015 0.00537 0.00522 3.11219 D36 -0.05382 0.00001 0.00003 0.00152 0.00155 -0.05227 D37 -2.71661 0.00001 0.00003 0.00454 0.00458 -2.71203 D38 1.43592 -0.00003 0.00004 0.00485 0.00489 1.44081 D39 -0.73071 0.00004 0.00004 0.00566 0.00570 -0.72501 D40 -0.62626 0.00002 0.00004 0.00490 0.00494 -0.62133 D41 -2.75692 -0.00003 0.00005 0.00520 0.00525 -2.75166 D42 1.35964 0.00004 0.00005 0.00602 0.00606 1.36570 D43 1.41798 0.00000 0.00004 0.00487 0.00491 1.42289 D44 -0.71267 -0.00004 0.00004 0.00518 0.00522 -0.70745 D45 -2.87930 0.00003 0.00004 0.00599 0.00603 -2.87327 D46 2.88941 -0.00005 -0.00001 -0.00036 -0.00037 2.88904 D47 0.74163 -0.00007 -0.00002 -0.00098 -0.00100 0.74063 D48 -1.28708 -0.00006 -0.00001 -0.00080 -0.00081 -1.28788 D49 0.29026 0.00002 -0.00004 -0.00641 -0.00645 0.28382 D50 -1.78281 0.00004 -0.00005 -0.00783 -0.00788 -1.79069 D51 2.32976 0.00004 -0.00004 -0.00747 -0.00752 2.32224 D52 2.44070 -0.00004 -0.00005 -0.00734 -0.00739 2.43331 D53 0.36763 -0.00002 -0.00006 -0.00876 -0.00882 0.35881 D54 -1.80299 -0.00002 -0.00005 -0.00841 -0.00846 -1.81145 D55 -1.70059 -0.00003 -0.00005 -0.00784 -0.00790 -1.70848 D56 2.50952 -0.00001 -0.00006 -0.00927 -0.00933 2.50019 D57 0.33891 -0.00000 -0.00006 -0.00891 -0.00897 0.32994 D58 -1.56825 0.00005 -0.00001 0.00269 0.00269 -1.56557 D59 2.67704 -0.00001 0.00000 0.00257 0.00257 2.67962 D60 0.56944 -0.00001 0.00000 0.00257 0.00257 0.57201 D61 2.25529 -0.00007 0.00003 0.00545 0.00548 2.26077 D62 0.13888 -0.00005 0.00003 0.00604 0.00607 0.14495 D63 -1.94974 0.00002 0.00002 0.00702 0.00704 -1.94270 D64 -1.95372 0.00004 0.00002 0.00654 0.00656 -1.94716 D65 2.21305 0.00006 0.00002 0.00713 0.00715 2.22020 D66 0.12443 0.00013 0.00001 0.00810 0.00812 0.13255 D67 0.20779 -0.00002 0.00003 0.00677 0.00680 0.21458 D68 -1.90862 -0.00000 0.00002 0.00736 0.00739 -1.90124 D69 2.28594 0.00006 0.00002 0.00834 0.00836 2.29430 D70 3.04081 -0.00012 0.00005 -0.00216 -0.00211 3.03870 D71 1.06140 -0.00007 0.00005 -0.00319 -0.00315 1.05826 D72 -1.08267 -0.00009 0.00005 -0.00308 -0.00304 -1.08571 D73 -2.01910 -0.00018 0.00024 -0.00720 -0.00696 -2.02606 D74 1.14199 -0.00010 0.00005 -0.00328 -0.00323 1.13876 D75 0.08469 -0.00011 0.00023 -0.00760 -0.00736 0.07733 D76 -3.03741 -0.00004 0.00005 -0.00368 -0.00363 -3.04104 D77 2.18441 -0.00020 0.00024 -0.00836 -0.00813 2.17628 D78 -0.93769 -0.00012 0.00005 -0.00445 -0.00440 -0.94209 D79 -0.55420 0.00006 -0.00000 -0.00323 -0.00323 -0.55743 D80 -2.72519 -0.00009 -0.00000 -0.00357 -0.00357 -2.72875 D81 1.49664 -0.00004 0.00001 -0.00371 -0.00370 1.49294 Item Value Threshold Converged? Maximum Force 0.000516 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.033251 0.010000 NO RMS Displacement 0.006876 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362399 0.000000 3 C 6.074495 4.770326 0.000000 4 C 1.432054 2.376748 7.084521 0.000000 5 C 2.797188 2.431731 5.959750 2.326360 0.000000 6 C 5.378976 4.020392 1.512130 6.161439 4.701463 7 C 5.542836 4.279048 2.573161 6.119944 4.482496 8 C 4.726730 3.585030 3.785078 4.999010 3.093388 9 C 3.726496 2.481744 3.617350 4.156936 2.449865 10 N 2.417670 3.626169 8.376666 1.362325 3.547852 11 N 2.428034 2.772760 7.041176 1.324210 1.359671 12 N 2.360394 1.355863 4.665003 2.693033 1.429835 13 O 6.476831 5.213897 1.417339 7.554488 6.555380 14 O 6.906807 5.656668 3.263847 7.380471 5.552472 15 O 5.751017 4.689245 4.701063 5.769418 3.558703 16 O 4.027764 3.524218 6.219143 3.476768 1.233613 17 O 4.035013 2.674925 2.412417 4.866201 3.653199 18 H 1.083107 2.134392 6.477589 2.209821 3.879983 19 H 2.160486 1.082442 3.988091 3.396340 3.381751 20 H 7.035834 5.729371 1.103930 7.988812 6.722329 21 H 5.628894 4.422968 1.102744 6.742659 5.918334 22 H 6.061625 4.707844 2.146264 6.727715 5.055719 23 H 5.387639 4.215696 2.678284 6.072357 4.759082 24 H 4.422859 3.482473 4.444481 4.588210 2.904194 25 H 4.320278 3.189235 4.164787 4.559287 2.643313 26 H 3.309867 4.399379 9.101102 2.026969 3.791670 27 H 2.626845 3.965409 8.700552 2.063515 4.372221 28 H 7.102313 5.896359 1.948910 8.263796 7.408768 29 H 7.422146 6.178093 3.215259 8.001940 6.322672 30 H 5.445104 4.539722 5.423676 5.244514 2.948473 6 7 8 9 10 6 C 0.000000 7 C 1.542749 0.000000 8 C 2.422412 1.551700 0.000000 9 C 2.276885 2.427753 1.562847 0.000000 10 N 7.507065 7.438132 6.307884 5.518206 0.000000 11 N 5.898236 5.701777 4.365002 3.693503 2.287542 12 N 3.546331 3.593472 2.544973 1.467842 4.055131 13 O 2.388783 3.790252 4.784547 4.238439 8.820194 14 O 2.478516 1.411167 2.462898 3.597031 8.690679 15 O 3.257887 2.438098 1.400569 2.446638 7.035075 16 O 4.807057 4.411423 2.882272 2.647732 4.581699 17 O 1.435273 2.342237 2.404767 1.412763 6.201125 18 H 6.003450 6.264557 5.622931 4.613282 2.701552 19 H 3.528228 4.038232 3.745236 2.636375 4.562118 20 H 2.122468 2.729235 4.177995 4.360386 9.289936 21 H 2.139468 2.849172 3.982183 3.806677 7.968357 22 H 1.099345 2.163699 2.820272 2.643962 8.086872 23 H 2.156129 1.100953 2.158494 2.968156 7.325927 24 H 3.262534 2.191558 1.099143 2.193440 5.810847 25 H 2.754572 3.083409 2.163895 1.097404 5.886077 26 H 8.122170 7.981730 6.727645 6.010984 1.010462 27 H 7.968376 8.017620 7.004958 6.115633 1.008086 28 H 3.228826 4.503015 5.615123 5.130228 9.490049 29 H 2.878306 1.942040 3.250257 4.330619 9.294115 30 H 3.938212 3.246373 1.887464 2.547198 6.449263 11 12 13 14 15 11 N 0.000000 12 N 2.387669 0.000000 13 O 7.587317 5.227422 0.000000 14 O 6.823828 4.852290 4.431400 0.000000 15 O 4.871489 3.451750 5.585820 2.637703 0.000000 16 O 2.295182 2.283459 6.867271 5.222950 2.843262 17 O 4.728887 2.345497 2.915006 3.600568 3.447792 18 H 3.405266 3.347806 6.792165 7.660108 6.730954 19 H 3.852249 2.069357 4.349985 5.442283 4.968067 20 H 7.862286 5.511930 2.091482 2.941187 4.930041 21 H 6.863190 4.569271 2.094711 3.754255 5.120194 22 H 6.325362 4.055625 2.568940 2.609997 3.197292 23 H 5.827227 3.800490 4.038728 2.079013 3.275592 24 H 3.989889 2.566184 5.546551 3.084289 2.073478 25 H 3.916790 2.079751 4.551392 3.981434 2.419267 26 H 2.434302 4.590599 9.557841 9.161678 7.285531 27 H 3.197552 4.655597 9.055598 9.326699 7.828909 28 H 8.390289 6.044574 0.969007 5.066316 6.462099 29 H 7.546848 5.526644 4.455721 0.967968 3.579448 30 H 4.207595 3.210555 6.223348 3.604303 0.978015 16 17 18 19 20 16 O 0.000000 17 O 4.039677 0.000000 18 H 5.110751 4.671938 0.000000 19 H 4.352208 2.229604 2.524614 0.000000 20 H 6.846340 3.338369 7.465245 4.999547 0.000000 21 H 6.348337 2.590126 5.906095 3.552864 1.784413 22 H 4.962614 2.086126 6.750523 4.309594 2.519363 23 H 4.883784 2.718952 5.990209 3.892444 2.819120 24 H 2.826705 3.061766 5.305021 3.792322 4.830534 25 H 2.527981 2.075215 5.248114 3.424977 4.865642 26 H 4.635903 6.847585 3.694744 5.398163 9.988863 27 H 5.473263 6.618115 2.496927 4.754237 9.657104 28 H 7.773344 3.769858 7.303477 4.949276 2.340420 29 H 6.085017 4.107366 8.087456 5.844023 2.625039 30 H 2.018695 3.806055 6.484259 5.017111 5.771978 21 22 23 24 25 21 H 0.000000 22 H 3.050250 0.000000 23 H 2.526983 3.048436 0.000000 24 H 4.393896 3.842022 2.294682 0.000000 25 H 4.570297 2.676207 3.848958 2.954689 0.000000 26 H 8.761624 8.623308 7.945630 6.223852 6.255427 27 H 8.220929 8.590304 7.841500 6.535386 6.520854 28 H 2.343053 3.469237 4.594589 6.308981 5.502549 29 H 3.611172 3.138044 2.179223 3.720409 4.817993 30 H 5.779067 3.886441 3.984627 2.275821 2.357310 26 27 28 29 30 26 H 0.000000 27 H 1.727682 0.000000 28 H 10.274856 9.657774 0.000000 29 H 9.822056 9.879990 4.927998 0.000000 30 H 6.594310 7.299375 7.131622 4.534570 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711802 -1.650239 0.448207 2 6 0 -1.406005 -1.355329 0.195118 3 6 0 3.359179 -1.567373 0.258942 4 6 0 -3.658688 -0.598279 0.230117 5 6 0 -2.015353 0.921221 -0.404326 6 6 0 2.484573 -0.426701 -0.210599 7 6 0 2.291610 0.705908 0.818983 8 6 0 0.944585 1.344631 0.388482 9 6 0 0.336309 0.249243 -0.545657 10 7 0 -4.980955 -0.816362 0.475025 11 7 0 -3.321003 0.614273 -0.181245 12 7 0 -1.048096 -0.115921 -0.222174 13 8 0 3.588057 -2.455235 -0.821875 14 8 0 3.346153 1.643249 0.845823 15 8 0 1.150298 2.543924 -0.305038 16 8 0 -1.609952 2.032053 -0.755758 17 8 0 1.150678 -0.900949 -0.446862 18 1 0 -3.007825 -2.634719 0.789223 19 1 0 -0.597255 -2.067321 0.298420 20 1 0 4.302405 -1.129738 0.629697 21 1 0 2.862776 -2.070706 1.105278 22 1 0 2.902122 0.000762 -1.133359 23 1 0 2.143551 0.247334 1.808875 24 1 0 0.293921 1.490566 1.262242 25 1 0 0.341641 0.646067 -1.568789 26 1 0 -5.622339 -0.099886 0.164667 27 1 0 -5.334079 -1.756686 0.560651 28 1 0 4.159813 -3.171063 -0.506184 29 1 0 4.004378 1.334192 1.484717 30 1 0 0.252958 2.794440 -0.602590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8663081 0.2791510 0.2251780 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.3273583582 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120969587 A.U. after 10 cycles Convg = 0.4774D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000370253 RMS 0.000074858 Step number 18 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 4.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00138 0.00241 0.00296 0.00481 0.01018 Eigenvalues --- 0.01203 0.01426 0.01718 0.02205 0.02471 Eigenvalues --- 0.02587 0.02644 0.02704 0.02824 0.02883 Eigenvalues --- 0.02952 0.03193 0.03959 0.04213 0.05129 Eigenvalues --- 0.05250 0.05377 0.05454 0.05825 0.05883 Eigenvalues --- 0.06056 0.06151 0.06385 0.06833 0.08184 Eigenvalues --- 0.08803 0.10759 0.11188 0.13713 0.13877 Eigenvalues --- 0.15340 0.15852 0.15998 0.16008 0.16012 Eigenvalues --- 0.16076 0.16133 0.18496 0.18837 0.19703 Eigenvalues --- 0.21610 0.22191 0.22580 0.24823 0.24970 Eigenvalues --- 0.25148 0.25558 0.26608 0.27483 0.28508 Eigenvalues --- 0.29124 0.33787 0.34160 0.34337 0.34368 Eigenvalues --- 0.34565 0.34642 0.37058 0.38497 0.38931 Eigenvalues --- 0.41530 0.41933 0.42494 0.47529 0.48528 Eigenvalues --- 0.50013 0.51266 0.51333 0.51774 0.52435 Eigenvalues --- 0.55008 0.55728 0.61087 0.61192 0.63270 Eigenvalues --- 0.67488 0.68747 0.75446 0.961301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.061 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.48675 -1.51318 0.02642 Cosine: 0.953 > 0.500 Length: 1.051 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00945182 RMS(Int)= 0.00004906 Iteration 2 RMS(Cart)= 0.00005495 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57456 -0.00001 0.00040 -0.00005 0.00035 2.57491 R2 2.70619 0.00001 -0.00103 0.00007 -0.00096 2.70523 R3 2.04678 0.00010 -0.00043 0.00019 -0.00024 2.04654 R4 2.56221 0.00015 -0.00033 0.00019 -0.00014 2.56207 R5 2.04552 0.00006 -0.00051 0.00016 -0.00035 2.04517 R6 2.85751 0.00000 0.00010 -0.00013 -0.00002 2.85749 R7 2.67838 0.00004 0.00029 0.00010 0.00039 2.67877 R8 2.08612 -0.00001 -0.00010 -0.00003 -0.00012 2.08600 R9 2.08388 -0.00001 -0.00013 -0.00000 -0.00013 2.08375 R10 2.57442 0.00037 0.00079 0.00064 0.00143 2.57585 R11 2.50239 0.00001 0.00024 -0.00016 0.00008 2.50248 R12 2.56940 -0.00002 -0.00084 0.00020 -0.00064 2.56876 R13 2.70200 -0.00016 0.00064 -0.00033 0.00031 2.70230 R14 2.33119 0.00036 0.00011 0.00019 0.00030 2.33149 R15 2.91537 0.00002 0.00008 -0.00020 -0.00013 2.91525 R16 2.71227 -0.00006 -0.00033 0.00012 -0.00021 2.71206 R17 2.07746 0.00001 0.00015 -0.00003 0.00012 2.07758 R18 2.93229 -0.00004 0.00123 -0.00068 0.00055 2.93284 R19 2.66672 0.00003 0.00046 0.00012 0.00059 2.66731 R20 2.08050 0.00000 -0.00019 -0.00002 -0.00021 2.08029 R21 2.95335 0.00006 0.00028 0.00023 0.00051 2.95386 R22 2.64669 -0.00003 -0.00057 0.00013 -0.00044 2.64626 R23 2.07708 0.00000 0.00014 -0.00017 -0.00003 2.07705 R24 2.77382 -0.00001 -0.00006 -0.00012 -0.00018 2.77364 R25 2.66973 -0.00005 -0.00011 0.00008 -0.00003 2.66971 R26 2.07379 0.00006 0.00039 0.00007 0.00046 2.07426 R27 1.90950 0.00018 0.00006 0.00025 0.00031 1.90980 R28 1.90501 0.00020 0.00026 0.00026 0.00052 1.90553 R29 1.83116 -0.00001 0.00002 -0.00001 0.00000 1.83116 R30 1.82919 -0.00000 0.00007 -0.00008 -0.00001 1.82918 R31 1.84818 0.00032 0.00056 0.00014 0.00071 1.84889 A1 2.03358 -0.00000 0.00014 -0.00002 0.00011 2.03369 A2 2.11437 -0.00001 -0.00066 0.00002 -0.00065 2.11372 A3 2.13522 0.00002 0.00053 0.00001 0.00054 2.13575 A4 2.10372 -0.00004 0.00053 -0.00020 0.00032 2.10404 A5 2.16036 0.00010 -0.00110 0.00057 -0.00053 2.15984 A6 2.01907 -0.00007 0.00058 -0.00036 0.00022 2.01930 A7 1.90621 -0.00004 -0.00025 -0.00018 -0.00043 1.90578 A8 1.87489 0.00001 0.00052 -0.00019 0.00033 1.87522 A9 1.89891 0.00003 0.00023 0.00009 0.00032 1.89924 A10 1.94601 0.00000 -0.00023 0.00004 -0.00019 1.94582 A11 1.95199 0.00000 -0.00026 0.00004 -0.00022 1.95176 A12 1.88369 -0.00001 0.00004 0.00019 0.00023 1.88392 A13 2.09070 -0.00002 0.00056 -0.00023 0.00033 2.09103 A14 2.15476 0.00002 -0.00044 0.00025 -0.00019 2.15457 A15 2.03749 0.00000 -0.00013 -0.00004 -0.00017 2.03733 A16 2.05438 0.00007 0.00029 0.00011 0.00039 2.05476 A17 2.17195 -0.00007 -0.00068 -0.00003 -0.00070 2.17125 A18 2.05685 -0.00000 0.00038 -0.00008 0.00031 2.05717 A19 2.00305 -0.00003 0.00034 -0.00021 0.00013 2.00318 A20 1.91708 0.00001 -0.00040 0.00024 -0.00016 1.91692 A21 1.91163 0.00000 -0.00015 -0.00002 -0.00017 1.91146 A22 1.80924 0.00000 0.00124 -0.00073 0.00050 1.80974 A23 1.89886 0.00002 -0.00068 0.00051 -0.00017 1.89869 A24 1.92122 -0.00000 -0.00031 0.00020 -0.00011 1.92111 A25 1.79838 0.00004 0.00115 -0.00008 0.00106 1.79944 A26 1.98982 -0.00006 -0.00163 0.00034 -0.00129 1.98853 A27 1.88712 0.00001 0.00123 -0.00077 0.00047 1.88759 A28 1.96122 0.00002 -0.00027 0.00059 0.00033 1.96154 A29 1.87985 -0.00001 0.00057 -0.00048 0.00009 1.87994 A30 1.93913 -0.00000 -0.00078 0.00029 -0.00048 1.93865 A31 1.78769 -0.00007 0.00021 -0.00043 -0.00024 1.78745 A32 1.94158 0.00012 0.00071 0.00011 0.00083 1.94242 A33 1.92623 -0.00002 -0.00146 0.00053 -0.00093 1.92530 A34 1.94053 -0.00005 0.00143 -0.00095 0.00048 1.94101 A35 1.91538 0.00005 -0.00093 0.00111 0.00018 1.91557 A36 1.94646 -0.00004 0.00001 -0.00034 -0.00033 1.94613 A37 1.99295 0.00008 0.00119 0.00020 0.00139 1.99434 A38 1.88018 0.00005 -0.00052 0.00025 -0.00028 1.87991 A39 1.87751 -0.00007 0.00015 -0.00043 -0.00028 1.87723 A40 1.90257 -0.00008 -0.00101 0.00028 -0.00072 1.90185 A41 1.87549 0.00003 0.00119 0.00023 0.00142 1.87692 A42 1.93563 -0.00001 -0.00106 -0.00057 -0.00163 1.93400 A43 2.03460 -0.00003 -0.00063 -0.00234 -0.00304 2.03156 A44 2.09969 0.00002 -0.00168 -0.00206 -0.00380 2.09589 A45 2.05459 -0.00002 -0.00159 -0.00217 -0.00384 2.05075 A46 2.09736 -0.00004 0.00055 -0.00026 0.00028 2.09763 A47 2.12198 -0.00001 -0.00083 0.00020 -0.00065 2.12132 A48 2.14623 0.00010 -0.00061 0.00027 -0.00034 2.14589 A49 2.01474 -0.00010 0.00132 -0.00054 0.00077 2.01551 A50 1.88557 -0.00001 -0.00011 -0.00011 -0.00022 1.88535 A51 1.88455 -0.00006 -0.00055 0.00019 -0.00036 1.88420 A52 1.80825 -0.00033 0.00001 -0.00183 -0.00182 1.80642 A53 1.85274 -0.00000 0.00020 -0.00011 0.00007 1.85281 D1 0.01595 0.00000 -0.00065 0.00021 -0.00044 0.01551 D2 -3.11655 -0.00002 -0.00220 -0.00098 -0.00318 -3.11973 D3 -3.13331 0.00002 -0.00059 0.00138 0.00079 -3.13251 D4 0.01738 -0.00001 -0.00214 0.00019 -0.00195 0.01543 D5 -3.13024 0.00003 0.00303 0.00218 0.00521 -3.12502 D6 -0.01252 0.00002 0.00252 0.00111 0.00364 -0.00888 D7 0.01912 0.00001 0.00297 0.00100 0.00397 0.02309 D8 3.13683 0.00000 0.00247 -0.00007 0.00240 3.13923 D9 0.00580 -0.00005 -0.00460 -0.00242 -0.00701 -0.00121 D10 -3.11117 0.00003 0.00155 0.00113 0.00267 -3.10850 D11 3.13900 -0.00002 -0.00317 -0.00131 -0.00448 3.13452 D12 0.02203 0.00005 0.00297 0.00223 0.00520 0.02723 D13 -3.02019 -0.00000 -0.00056 0.00011 -0.00045 -3.02065 D14 1.23325 0.00001 -0.00207 0.00100 -0.00106 1.23219 D15 -0.87879 0.00000 -0.00133 0.00061 -0.00072 -0.87951 D16 -0.90704 -0.00001 -0.00067 -0.00006 -0.00073 -0.90777 D17 -2.93678 -0.00000 -0.00218 0.00084 -0.00134 -2.93812 D18 1.23436 -0.00001 -0.00144 0.00045 -0.00100 1.23336 D19 1.12787 0.00000 -0.00022 0.00011 -0.00011 1.12775 D20 -0.90187 0.00001 -0.00173 0.00101 -0.00072 -0.90259 D21 -3.01392 0.00001 -0.00100 0.00062 -0.00038 -3.01430 D22 3.12715 0.00003 0.00506 0.00059 0.00564 3.13279 D23 1.05785 0.00004 0.00472 0.00091 0.00563 1.06347 D24 -1.05310 0.00005 0.00501 0.00061 0.00562 -1.04748 D25 -2.97233 -0.00004 0.00458 0.00317 0.00773 -2.96460 D26 -0.29371 -0.00013 -0.00463 -0.01253 -0.01714 -0.31086 D27 0.19157 -0.00003 0.00505 0.00417 0.00920 0.20077 D28 2.87019 -0.00012 -0.00415 -0.01154 -0.01567 2.85452 D29 -0.01426 0.00001 0.00111 -0.00013 0.00098 -0.01328 D30 3.10413 0.00001 0.00063 -0.00118 -0.00055 3.10358 D31 0.03549 -0.00006 -0.00619 -0.00201 -0.00820 0.02728 D32 -3.10909 -0.00004 -0.00606 -0.00184 -0.00790 -3.11699 D33 -0.03218 0.00008 0.00811 0.00334 0.01144 -0.02074 D34 3.08654 0.00001 0.00238 0.00006 0.00243 3.08897 D35 3.11219 0.00006 0.00799 0.00317 0.01116 3.12335 D36 -0.05227 -0.00001 0.00226 -0.00011 0.00215 -0.05012 D37 -2.71203 0.00000 0.00676 -0.00282 0.00393 -2.70810 D38 1.44081 -0.00002 0.00721 -0.00368 0.00353 1.44435 D39 -0.72501 0.00002 0.00842 -0.00371 0.00471 -0.72030 D40 -0.62133 -0.00000 0.00728 -0.00314 0.00415 -0.61718 D41 -2.75166 -0.00002 0.00774 -0.00399 0.00375 -2.74792 D42 1.36570 0.00001 0.00894 -0.00402 0.00492 1.37062 D43 1.42289 0.00000 0.00724 -0.00305 0.00420 1.42709 D44 -0.70745 -0.00002 0.00770 -0.00390 0.00380 -0.70365 D45 -2.87327 0.00002 0.00891 -0.00393 0.00497 -2.86830 D46 2.88904 -0.00006 -0.00054 0.00021 -0.00033 2.88871 D47 0.74063 -0.00004 -0.00146 0.00077 -0.00070 0.73993 D48 -1.28788 -0.00006 -0.00119 0.00047 -0.00072 -1.28860 D49 0.28382 0.00001 -0.00952 0.00389 -0.00564 0.27818 D50 -1.79069 0.00005 -0.01164 0.00519 -0.00646 -1.79714 D51 2.32224 0.00003 -0.01111 0.00516 -0.00595 2.31629 D52 2.43331 -0.00003 -0.01091 0.00457 -0.00634 2.42697 D53 0.35881 0.00001 -0.01303 0.00587 -0.00716 0.35165 D54 -1.81145 -0.00001 -0.01250 0.00584 -0.00666 -1.81810 D55 -1.70848 -0.00002 -0.01166 0.00498 -0.00668 -1.71516 D56 2.50019 0.00002 -0.01378 0.00628 -0.00750 2.49270 D57 0.32994 0.00000 -0.01325 0.00625 -0.00699 0.32295 D58 -1.56557 0.00002 0.00400 -0.00585 -0.00185 -1.56742 D59 2.67962 -0.00001 0.00382 -0.00640 -0.00257 2.67705 D60 0.57201 -0.00001 0.00382 -0.00639 -0.00257 0.56945 D61 2.26077 -0.00005 0.00810 -0.00281 0.00529 2.26606 D62 0.14495 -0.00003 0.00898 -0.00347 0.00551 0.15046 D63 -1.94270 -0.00000 0.01043 -0.00270 0.00774 -1.93497 D64 -1.94716 0.00004 0.00972 -0.00336 0.00635 -1.94081 D65 2.22020 0.00005 0.01060 -0.00402 0.00657 2.22678 D66 0.13255 0.00008 0.01205 -0.00325 0.00880 0.14135 D67 0.21458 -0.00001 0.01007 -0.00367 0.00639 0.22098 D68 -1.90124 0.00000 0.01095 -0.00433 0.00661 -1.89462 D69 2.29430 0.00003 0.01240 -0.00356 0.00884 2.30314 D70 3.03870 -0.00011 -0.00322 0.00047 -0.00276 3.03594 D71 1.05826 -0.00007 -0.00474 0.00149 -0.00325 1.05501 D72 -1.08571 -0.00007 -0.00458 0.00099 -0.00359 -1.08930 D73 -2.02606 -0.00015 -0.01070 -0.00500 -0.01570 -2.04176 D74 1.13876 -0.00009 -0.00488 -0.00167 -0.00654 1.13221 D75 0.07733 -0.00010 -0.01130 -0.00435 -0.01565 0.06167 D76 -3.04104 -0.00003 -0.00548 -0.00102 -0.00650 -3.04754 D77 2.17628 -0.00014 -0.01244 -0.00474 -0.01718 2.15909 D78 -0.94209 -0.00007 -0.00662 -0.00141 -0.00803 -0.95012 D79 -0.55743 0.00003 -0.00479 0.00166 -0.00313 -0.56056 D80 -2.72875 -0.00005 -0.00530 0.00108 -0.00422 -2.73297 D81 1.49294 -0.00004 -0.00551 0.00097 -0.00455 1.48839 Item Value Threshold Converged? Maximum Force 0.000370 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.035137 0.010000 NO RMS Displacement 0.009452 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362584 0.000000 3 C 6.077004 4.772848 0.000000 4 C 1.431547 2.376553 7.085302 0.000000 5 C 2.796873 2.431363 5.959596 2.326287 0.000000 6 C 5.381074 4.022432 1.512118 6.162467 4.701848 7 C 5.554266 4.290374 2.573201 6.125930 4.482990 8 C 4.733761 3.592367 3.785229 5.001791 3.092300 9 C 3.726489 2.481364 3.617168 4.157262 2.450518 10 N 2.418108 3.626852 8.377823 1.363083 3.548290 11 N 2.427496 2.772265 7.040742 1.324253 1.359330 12 N 2.360706 1.355787 4.665144 2.693461 1.429997 13 O 6.470615 5.207928 1.417543 7.550627 6.554574 14 O 6.918145 5.667046 3.264856 7.386210 5.551696 15 O 5.752515 4.691584 4.705906 5.767125 3.553721 16 O 4.027768 3.524373 6.219424 3.476648 1.233771 17 O 4.033368 2.672825 2.412185 4.865475 3.653489 18 H 1.082981 2.134070 6.480329 2.209573 3.879572 19 H 2.160199 1.082258 3.992688 3.395772 3.381479 20 H 7.041547 5.734825 1.103864 7.991567 6.722828 21 H 5.635884 4.430085 1.102673 6.745366 5.917989 22 H 6.059461 4.705412 2.146176 6.727083 5.056976 23 H 5.409549 4.237309 2.677119 6.085603 4.763398 24 H 4.434752 3.494004 4.440549 4.594265 2.904932 25 H 4.317282 3.184728 4.161927 4.560800 2.648838 26 H 3.308608 4.398130 9.100529 2.025925 3.789802 27 H 2.626363 3.964857 8.702651 2.062241 4.370083 28 H 7.093424 5.888280 1.948945 8.257001 7.405800 29 H 7.437205 6.191859 3.217154 8.009968 6.322617 30 H 5.440306 4.535954 5.425879 5.237049 2.939439 6 7 8 9 10 6 C 0.000000 7 C 1.542682 0.000000 8 C 2.423608 1.551992 0.000000 9 C 2.276848 2.427956 1.563115 0.000000 10 N 7.508595 7.444020 6.310307 5.519258 0.000000 11 N 5.898368 5.702791 4.363827 3.693854 2.288109 12 N 3.546699 3.596663 2.546268 1.467749 4.056238 13 O 2.388572 3.790204 4.785047 4.237548 8.817049 14 O 2.477678 1.411478 2.463669 3.595412 8.696623 15 O 3.263236 2.438852 1.400339 2.447083 7.032346 16 O 4.807943 4.409523 2.879662 2.649176 4.581825 17 O 1.435163 2.342560 2.404735 1.412747 6.201211 18 H 6.005401 6.278524 5.631473 4.612620 2.702351 19 H 3.531612 4.053739 3.755152 2.636069 4.562351 20 H 2.122657 2.729923 4.179233 4.360647 9.292964 21 H 2.139643 2.849446 3.980953 3.806787 7.971137 22 H 1.099409 2.163560 2.823730 2.644248 8.087093 23 H 2.156339 1.100842 2.158736 2.971888 7.338695 24 H 3.261016 2.191127 1.099125 2.193797 5.815804 25 H 2.751250 3.079904 2.164093 1.097650 5.889185 26 H 8.121671 7.984208 6.726877 6.009986 1.010623 27 H 7.969486 8.026653 7.009038 6.114532 1.008364 28 H 3.228627 4.503241 5.614875 5.128090 9.483539 29 H 2.878023 1.942069 3.250310 4.329940 9.302337 30 H 3.941021 3.246300 1.886238 2.544796 6.441570 11 12 13 14 15 11 N 0.000000 12 N 2.387799 0.000000 13 O 7.585628 5.224989 0.000000 14 O 6.823935 4.854201 4.431618 0.000000 15 O 4.865833 3.450074 5.592453 2.637896 0.000000 16 O 2.294593 2.283946 6.868776 5.219032 2.836333 17 O 4.728794 2.344803 2.913843 3.599752 3.450552 18 H 3.404907 3.347672 6.783159 7.674648 6.733740 19 H 3.851628 2.069283 4.342053 5.456649 4.973320 20 H 7.862682 5.513222 2.091480 2.943565 4.935916 21 H 6.862851 4.570500 2.094679 3.756355 5.122355 22 H 6.325993 4.055228 2.568732 2.607257 3.206945 23 H 5.832743 3.809251 4.038073 2.078861 3.274198 24 H 3.990359 2.569070 5.542876 3.087211 2.073035 25 H 3.921721 2.080902 4.548319 3.973996 2.420449 26 H 2.432867 4.589675 9.554105 9.163655 7.279035 27 H 3.195606 4.654888 9.049894 9.335849 7.826232 28 H 8.385905 6.040098 0.969009 5.068797 6.468772 29 H 7.547959 5.530018 4.456999 0.967961 3.578552 30 H 4.197836 3.204414 6.226939 3.605054 0.978389 16 17 18 19 20 16 O 0.000000 17 O 4.041177 0.000000 18 H 5.110682 4.669080 0.000000 19 H 4.352667 2.226836 2.523550 0.000000 20 H 6.846655 3.338389 7.472168 5.007861 0.000000 21 H 6.347445 2.590460 5.915115 3.564987 1.784452 22 H 4.965791 2.086002 6.746704 4.306238 2.519080 23 H 4.883802 2.722209 6.016626 3.920443 2.816981 24 H 2.825833 3.058991 5.319221 3.805949 4.828332 25 H 2.536091 2.074256 5.242799 3.417816 4.862276 26 H 4.633312 6.846276 3.694351 5.396671 9.989689 27 H 5.470479 6.616491 2.498020 4.753558 9.662119 28 H 7.773196 3.767092 7.291593 4.939586 2.342226 29 H 6.081069 4.107723 8.106889 5.862880 2.627912 30 H 2.008504 3.805602 6.480242 5.015773 5.775843 21 22 23 24 25 21 H 0.000000 22 H 3.050334 0.000000 23 H 2.526776 3.048034 0.000000 24 H 4.387633 3.843708 2.293025 0.000000 25 H 4.568602 2.672228 3.849347 2.957424 0.000000 26 H 8.762441 8.621875 7.954491 6.225803 6.257180 27 H 8.227383 8.587350 7.860770 6.544562 6.518032 28 H 2.340879 3.470162 4.593063 6.303592 5.498859 29 H 3.614692 3.135426 2.178094 3.721518 4.811535 30 H 5.778403 3.893839 3.983162 2.275390 2.358473 26 27 28 29 30 26 H 0.000000 27 H 1.726048 0.000000 28 H 10.268065 9.649254 0.000000 29 H 9.826045 9.893197 4.931932 0.000000 30 H 6.583253 7.290415 7.134837 4.534325 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715114 -1.653736 0.434198 2 6 0 -1.408629 -1.358919 0.183566 3 6 0 3.358927 -1.568439 0.264720 4 6 0 -3.659446 -0.597518 0.229336 5 6 0 -2.014249 0.922957 -0.397633 6 6 0 2.485080 -0.429062 -0.209316 7 6 0 2.296698 0.710054 0.813815 8 6 0 0.946617 1.345939 0.387657 9 6 0 0.336984 0.247970 -0.543009 10 7 0 -4.982057 -0.813350 0.478562 11 7 0 -3.319512 0.617863 -0.171836 12 7 0 -1.047749 -0.115874 -0.219870 13 8 0 3.582603 -2.463222 -0.811738 14 8 0 3.351824 1.647489 0.827785 15 8 0 1.146258 2.545280 -0.307092 16 8 0 -1.608616 2.034250 -0.747891 17 8 0 1.150104 -0.902712 -0.439937 18 1 0 -3.012388 -2.641226 0.764860 19 1 0 -0.601655 -2.073503 0.280749 20 1 0 4.304257 -1.130679 0.629731 21 1 0 2.864243 -2.065966 1.115392 22 1 0 2.901253 -0.007768 -1.135605 23 1 0 2.155251 0.258386 1.807718 24 1 0 0.299634 1.490990 1.264269 25 1 0 0.345221 0.640764 -1.567938 26 1 0 -5.620803 -0.093635 0.169736 27 1 0 -5.337285 -1.754891 0.542679 28 1 0 4.149741 -3.180966 -0.492087 29 1 0 4.012733 1.343409 1.466285 30 1 0 0.246431 2.790451 -0.602807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8660390 0.2793059 0.2249560 281 basis functions, 528 primitive gaussians, 281 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.2581622532 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -891.120980845 A.U. after 10 cycles Convg = 0.8847D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000226862 RMS 0.000059254 Step number 19 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 5.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00130 0.00243 0.00335 0.00442 0.01022 Eigenvalues --- 0.01165 0.01412 0.01574 0.02225 0.02335 Eigenvalues --- 0.02561 0.02649 0.02670 0.02776 0.02870 Eigenvalues --- 0.02952 0.03202 0.03970 0.04208 0.05140 Eigenvalues --- 0.05252 0.05428 0.05475 0.05840 0.05950 Eigenvalues --- 0.06071 0.06156 0.06388 0.06839 0.08199 Eigenvalues --- 0.08781 0.10786 0.11194 0.13698 0.13798 Eigenvalues --- 0.14959 0.15853 0.15997 0.16012 0.16025 Eigenvalues --- 0.16075 0.16127 0.18537 0.18815 0.19712 Eigenvalues --- 0.21480 0.22174 0.22603 0.24625 0.24980 Eigenvalues --- 0.25124 0.25516 0.26651 0.27495 0.28543 Eigenvalues --- 0.29323 0.33790 0.34160 0.34335 0.34428 Eigenvalues --- 0.34564 0.34666 0.36883 0.38483 0.38973 Eigenvalues --- 0.41599 0.41957 0.42700 0.47646 0.48526 Eigenvalues --- 0.49623 0.51249 0.51269 0.51615 0.52474 Eigenvalues --- 0.54842 0.55903 0.61080 0.61165 0.63255 Eigenvalues --- 0.67774 0.68730 0.74191 0.949711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.147 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.53556 -1.19861 0.66305 Cosine: 0.947 > 0.500 Length: 1.197 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00260749 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57491 -0.00011 0.00000 -0.00020 -0.00020 2.57471 R2 2.70523 0.00019 -0.00004 0.00036 0.00031 2.70555 R3 2.04654 0.00018 0.00007 0.00031 0.00039 2.04692 R4 2.56207 0.00022 0.00008 0.00039 0.00047 2.56254 R5 2.04517 0.00017 0.00005 0.00029 0.00034 2.04551 R6 2.85749 0.00001 -0.00006 0.00007 0.00002 2.85750 R7 2.67877 -0.00003 0.00008 -0.00007 0.00001 2.67877 R8 2.08600 0.00003 -0.00002 0.00006 0.00004 2.08604 R9 2.08375 0.00001 -0.00001 0.00000 -0.00001 2.08374 R10 2.57585 0.00021 0.00038 0.00018 0.00056 2.57642 R11 2.50248 -0.00007 -0.00006 -0.00007 -0.00013 2.50234 R12 2.56876 0.00021 0.00003 0.00028 0.00031 2.56908 R13 2.70230 -0.00023 -0.00013 -0.00037 -0.00050 2.70180 R14 2.33149 0.00019 0.00012 0.00018 0.00030 2.33179 R15 2.91525 0.00004 -0.00010 0.00018 0.00008 2.91533 R16 2.71206 -0.00005 0.00003 -0.00013 -0.00010 2.71197 R17 2.07758 -0.00002 -0.00000 -0.00004 -0.00004 2.07754 R18 2.93284 -0.00006 -0.00026 -0.00005 -0.00031 2.93253 R19 2.66731 -0.00008 0.00011 -0.00026 -0.00015 2.66715 R20 2.08029 0.00004 -0.00002 0.00013 0.00010 2.08039 R21 2.95386 -0.00005 0.00015 -0.00003 0.00012 2.95397 R22 2.64626 0.00007 0.00002 0.00027 0.00030 2.64655 R23 2.07705 0.00005 -0.00008 0.00013 0.00005 2.07710 R24 2.77364 0.00008 -0.00007 0.00032 0.00025 2.77389 R25 2.66971 -0.00002 0.00004 -0.00010 -0.00007 2.66964 R26 2.07426 -0.00001 0.00008 -0.00001 0.00007 2.07433 R27 1.90980 0.00018 0.00013 0.00026 0.00039 1.91019 R28 1.90553 0.00013 0.00016 0.00017 0.00032 1.90585 R29 1.83116 -0.00000 -0.00001 -0.00000 -0.00001 1.83115 R30 1.82918 -0.00000 -0.00004 0.00002 -0.00002 1.82916 R31 1.84889 0.00013 0.00014 0.00034 0.00047 1.84936 A1 2.03369 -0.00001 -0.00000 0.00002 0.00002 2.03371 A2 2.11372 0.00004 -0.00005 0.00024 0.00019 2.11392 A3 2.13575 -0.00003 0.00005 -0.00026 -0.00021 2.13554 A4 2.10404 -0.00005 -0.00006 -0.00015 -0.00022 2.10382 A5 2.15984 0.00014 0.00022 0.00072 0.00094 2.16078 A6 2.01930 -0.00009 -0.00015 -0.00057 -0.00072 2.01858 A7 1.90578 0.00000 -0.00012 0.00011 -0.00001 1.90577 A8 1.87522 -0.00002 -0.00005 -0.00011 -0.00017 1.87506 A9 1.89924 0.00000 0.00007 0.00005 0.00012 1.89936 A10 1.94582 0.00000 -0.00000 -0.00002 -0.00003 1.94580 A11 1.95176 0.00001 0.00000 0.00009 0.00009 1.95186 A12 1.88392 -0.00000 0.00011 -0.00012 -0.00002 1.88390 A13 2.09103 -0.00006 -0.00007 -0.00022 -0.00029 2.09073 A14 2.15457 0.00003 0.00009 0.00009 0.00018 2.15475 A15 2.03733 0.00003 -0.00003 0.00014 0.00011 2.03743 A16 2.05476 0.00001 0.00008 0.00009 0.00018 2.05494 A17 2.17125 0.00000 -0.00008 -0.00023 -0.00031 2.17095 A18 2.05717 -0.00001 -0.00000 0.00014 0.00013 2.05730 A19 2.00318 -0.00006 -0.00009 -0.00036 -0.00045 2.00274 A20 1.91692 0.00001 0.00010 -0.00002 0.00008 1.91700 A21 1.91146 0.00001 -0.00002 0.00009 0.00006 1.91152 A22 1.80974 0.00001 -0.00029 0.00001 -0.00027 1.80947 A23 1.89869 0.00003 0.00022 0.00031 0.00053 1.89923 A24 1.92111 -0.00000 0.00008 -0.00004 0.00005 1.92116 A25 1.79944 -0.00002 0.00005 0.00018 0.00024 1.79968 A26 1.98853 0.00002 0.00004 -0.00007 -0.00003 1.98850 A27 1.88759 -0.00001 -0.00031 -0.00001 -0.00032 1.88726 A28 1.96154 -0.00002 0.00030 -0.00025 0.00004 1.96158 A29 1.87994 0.00002 -0.00021 0.00022 0.00001 1.87995 A30 1.93865 -0.00000 0.00009 -0.00003 0.00006 1.93870 A31 1.78745 -0.00001 -0.00023 -0.00008 -0.00030 1.78715 A32 1.94242 0.00003 0.00014 0.00032 0.00046 1.94287 A33 1.92530 -0.00001 0.00015 -0.00039 -0.00023 1.92507 A34 1.94101 -0.00002 -0.00038 0.00025 -0.00013 1.94088 A35 1.91557 -0.00001 0.00052 -0.00034 0.00018 1.91574 A36 1.94613 0.00002 -0.00018 0.00019 0.00001 1.94614 A37 1.99434 -0.00001 0.00022 0.00008 0.00030 1.99464 A38 1.87991 0.00005 0.00008 0.00007 0.00016 1.88007 A39 1.87723 -0.00004 -0.00022 -0.00001 -0.00024 1.87699 A40 1.90185 -0.00006 0.00006 -0.00040 -0.00034 1.90150 A41 1.87692 0.00002 0.00024 -0.00017 0.00007 1.87699 A42 1.93400 0.00004 -0.00040 0.00046 0.00005 1.93406 A43 2.03156 -0.00006 -0.00124 0.00043 -0.00081 2.03075 A44 2.09589 0.00006 -0.00115 0.00110 -0.00005 2.09584 A45 2.05075 0.00000 -0.00122 0.00077 -0.00046 2.05029 A46 2.09763 -0.00005 -0.00010 -0.00018 -0.00028 2.09736 A47 2.12132 0.00007 0.00002 0.00014 0.00016 2.12148 A48 2.14589 -0.00005 0.00008 -0.00017 -0.00009 2.14580 A49 2.01551 -0.00003 -0.00018 -0.00003 -0.00021 2.01530 A50 1.88535 0.00001 -0.00007 0.00017 0.00010 1.88545 A51 1.88420 -0.00002 0.00005 -0.00019 -0.00014 1.88406 A52 1.80642 -0.00003 -0.00099 0.00064 -0.00035 1.80608 A53 1.85281 -0.00005 -0.00005 0.00002 -0.00002 1.85279 D1 0.01551 0.00000 0.00005 0.00023 0.00028 0.01579 D2 -3.11973 0.00001 -0.00074 0.00035 -0.00040 -3.12012 D3 -3.13251 0.00002 0.00068 0.00052 0.00121 -3.13131 D4 0.01543 0.00002 -0.00011 0.00064 0.00053 0.01596 D5 -3.12502 0.00001 0.00141 -0.00008 0.00133 -3.12369 D6 -0.00888 0.00000 0.00085 0.00021 0.00106 -0.00782 D7 0.02309 -0.00000 0.00078 -0.00038 0.00039 0.02348 D8 3.13923 -0.00001 0.00021 -0.00009 0.00012 3.13935 D9 -0.00121 -0.00001 -0.00178 -0.00065 -0.00243 -0.00363 D10 -3.10850 0.00003 0.00080 0.00159 0.00239 -3.10611 D11 3.13452 -0.00001 -0.00104 -0.00075 -0.00180 3.13273 D12 0.02723 0.00003 0.00153 0.00148 0.00302 0.03024 D13 -3.02065 0.00001 0.00002 0.00062 0.00064 -3.02001 D14 1.23219 0.00002 0.00038 0.00083 0.00121 1.23340 D15 -0.87951 0.00001 0.00023 0.00084 0.00107 -0.87844 D16 -0.90777 0.00000 -0.00008 0.00058 0.00050 -0.90727 D17 -2.93812 0.00001 0.00028 0.00080 0.00108 -2.93704 D18 1.23336 0.00000 0.00013 0.00080 0.00093 1.23429 D19 1.12775 -0.00001 0.00005 0.00040 0.00046 1.12821 D20 -0.90259 0.00000 0.00041 0.00062 0.00103 -0.90156 D21 -3.01430 -0.00001 0.00026 0.00063 0.00089 -3.01341 D22 3.13279 0.00002 0.00093 0.00233 0.00326 3.13605 D23 1.06347 0.00004 0.00107 0.00241 0.00349 1.06696 D24 -1.04748 0.00003 0.00094 0.00252 0.00346 -1.04402 D25 -2.96460 -0.00007 0.00170 -0.00358 -0.00188 -2.96648 D26 -0.31086 -0.00006 -0.00646 0.00161 -0.00486 -0.31571 D27 0.20077 -0.00006 0.00223 -0.00385 -0.00163 0.19914 D28 2.85452 -0.00005 -0.00594 0.00133 -0.00461 2.84991 D29 -0.01328 -0.00000 0.00005 -0.00021 -0.00016 -0.01344 D30 3.10358 -0.00001 -0.00050 0.00007 -0.00043 3.10315 D31 0.02728 -0.00001 -0.00173 -0.00020 -0.00193 0.02535 D32 -3.11699 -0.00001 -0.00160 -0.00075 -0.00235 -3.11934 D33 -0.02074 0.00001 0.00263 0.00064 0.00327 -0.01747 D34 3.08897 -0.00003 0.00024 -0.00144 -0.00120 3.08777 D35 3.12335 0.00002 0.00252 0.00114 0.00366 3.12702 D36 -0.05012 -0.00003 0.00012 -0.00094 -0.00081 -0.05093 D37 -2.70810 -0.00002 -0.00093 0.00083 -0.00010 -2.70821 D38 1.44435 0.00001 -0.00135 0.00105 -0.00030 1.44405 D39 -0.72030 -0.00000 -0.00126 0.00115 -0.00011 -0.72041 D40 -0.61718 -0.00003 -0.00105 0.00062 -0.00043 -0.61761 D41 -2.74792 -0.00001 -0.00148 0.00085 -0.00063 -2.74855 D42 1.37062 -0.00001 -0.00138 0.00095 -0.00044 1.37018 D43 1.42709 -0.00001 -0.00101 0.00072 -0.00028 1.42681 D44 -0.70365 0.00001 -0.00143 0.00095 -0.00048 -0.70413 D45 -2.86830 0.00000 -0.00134 0.00105 -0.00029 -2.86858 D46 2.88871 -0.00005 0.00007 -0.00064 -0.00057 2.88814 D47 0.73993 0.00001 0.00029 -0.00021 0.00008 0.74001 D48 -1.28860 -0.00003 0.00015 -0.00056 -0.00041 -1.28901 D49 0.27818 0.00000 0.00126 -0.00078 0.00047 0.27866 D50 -1.79714 0.00002 0.00177 -0.00118 0.00058 -1.79656 D51 2.31629 -0.00002 0.00180 -0.00138 0.00042 2.31671 D52 2.42697 0.00001 0.00150 -0.00089 0.00062 2.42759 D53 0.35165 0.00002 0.00202 -0.00129 0.00073 0.35238 D54 -1.81810 -0.00001 0.00204 -0.00148 0.00057 -1.81754 D55 -1.71516 0.00001 0.00166 -0.00094 0.00072 -1.71444 D56 2.49270 0.00002 0.00217 -0.00134 0.00083 2.49353 D57 0.32295 -0.00001 0.00220 -0.00153 0.00067 0.32362 D58 -1.56742 -0.00002 -0.00277 0.00093 -0.00184 -1.56927 D59 2.67705 0.00001 -0.00308 0.00092 -0.00217 2.67488 D60 0.56945 -0.00001 -0.00308 0.00083 -0.00225 0.56720 D61 2.26606 -0.00004 -0.00080 0.00031 -0.00049 2.26558 D62 0.15046 0.00001 -0.00107 0.00071 -0.00036 0.15010 D63 -1.93497 -0.00005 -0.00052 0.00014 -0.00038 -1.93535 D64 -1.94081 -0.00001 -0.00095 0.00077 -0.00018 -1.94099 D65 2.22678 0.00003 -0.00122 0.00116 -0.00005 2.22672 D66 0.14135 -0.00002 -0.00067 0.00059 -0.00008 0.14127 D67 0.22098 -0.00001 -0.00108 0.00094 -0.00014 0.22084 D68 -1.89462 0.00003 -0.00136 0.00134 -0.00001 -1.89464 D69 2.30314 -0.00002 -0.00081 0.00077 -0.00004 2.30310 D70 3.03594 -0.00005 -0.00008 -0.00253 -0.00260 3.03334 D71 1.05501 -0.00005 0.00035 -0.00277 -0.00243 1.05258 D72 -1.08930 -0.00003 0.00009 -0.00266 -0.00257 -1.09187 D73 -2.04176 -0.00007 -0.00379 -0.00224 -0.00603 -2.04779 D74 1.13221 -0.00003 -0.00136 -0.00013 -0.00150 1.13072 D75 0.06167 -0.00006 -0.00350 -0.00238 -0.00587 0.05580 D76 -3.04754 -0.00001 -0.00107 -0.00027 -0.00134 -3.04888 D77 2.15909 -0.00003 -0.00381 -0.00215 -0.00596 2.15313 D78 -0.95012 0.00001 -0.00138 -0.00005 -0.00143 -0.95155 D79 -0.56056 -0.00002 0.00046 -0.00039 0.00007 -0.56049 D80 -2.73297 -0.00000 0.00011 -0.00029 -0.00019 -2.73316 D81 1.48839 -0.00001 0.00002 -0.00011 -0.00009 1.48830 Item Value Threshold Converged? Maximum Force 0.000227 0.002500 YES RMS Force 0.000059 0.001667 YES Maximum Displacement 0.009880 0.010000 YES RMS Displacement 0.002607 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3626 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.4315 -DE/DX = 0.0002 ! ! R3 R(1,18) 1.083 -DE/DX = 0.0002 ! ! R4 R(2,12) 1.3558 -DE/DX = 0.0002 ! ! R5 R(2,19) 1.0823 -DE/DX = 0.0002 ! ! R6 R(3,6) 1.5121 -DE/DX = 0.0 ! ! R7 R(3,13) 1.4175 -DE/DX = 0.0 ! ! R8 R(3,20) 1.1039 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1027 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3631 -DE/DX = 0.0002 ! ! R11 R(4,11) 1.3243 -DE/DX = -0.0001 ! ! R12 R(5,11) 1.3593 -DE/DX = 0.0002 ! ! R13 R(5,12) 1.43 -DE/DX = -0.0002 ! ! R14 R(5,16) 1.2338 -DE/DX = 0.0002 ! ! R15 R(6,7) 1.5427 -DE/DX = 0.0 ! ! R16 R(6,17) 1.4352 -DE/DX = -0.0001 ! ! R17 R(6,22) 1.0994 -DE/DX = 0.0 ! ! R18 R(7,8) 1.552 -DE/DX = -0.0001 ! ! R19 R(7,14) 1.4115 -DE/DX = -0.0001 ! ! R20 R(7,23) 1.1008 -DE/DX = 0.0 ! ! R21 R(8,9) 1.5631 -DE/DX = -0.0001 ! ! R22 R(8,15) 1.4003 -DE/DX = 0.0001 ! ! R23 R(8,24) 1.0991 -DE/DX = 0.0 ! ! R24 R(9,12) 1.4677 -DE/DX = 0.0001 ! ! R25 R(9,17) 1.4127 -DE/DX = 0.0 ! ! R26 R(9,25) 1.0976 -DE/DX = 0.0 ! ! R27 R(10,26) 1.0106 -DE/DX = 0.0002 ! ! R28 R(10,27) 1.0084 -DE/DX = 0.0001 ! ! R29 R(13,28) 0.969 -DE/DX = 0.0 ! ! R30 R(14,29) 0.968 -DE/DX = 0.0 ! ! R31 R(15,30) 0.9784 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 116.5219 -DE/DX = 0.0 ! ! A2 A(2,1,18) 121.1074 -DE/DX = 0.0 ! ! A3 A(4,1,18) 122.3697 -DE/DX = 0.0 ! ! A4 A(1,2,12) 120.5524 -DE/DX = 0.0 ! ! A5 A(1,2,19) 123.7495 -DE/DX = 0.0001 ! ! A6 A(12,2,19) 115.6971 -DE/DX = -0.0001 ! ! A7 A(6,3,13) 109.1929 -DE/DX = 0.0 ! ! A8 A(6,3,20) 107.4424 -DE/DX = 0.0 ! ! A9 A(6,3,21) 108.8184 -DE/DX = 0.0 ! ! A10 A(13,3,20) 111.4874 -DE/DX = 0.0 ! ! A11 A(13,3,21) 111.8277 -DE/DX = 0.0 ! ! A12 A(20,3,21) 107.9404 -DE/DX = 0.0 ! ! A13 A(1,4,10) 119.807 -DE/DX = -0.0001 ! ! A14 A(1,4,11) 123.4477 -DE/DX = 0.0 ! ! A15 A(10,4,11) 116.7302 -DE/DX = 0.0 ! ! A16 A(11,5,12) 117.7293 -DE/DX = 0.0 ! ! A17 A(11,5,16) 124.4036 -DE/DX = 0.0 ! ! A18 A(12,5,16) 117.8669 -DE/DX = 0.0 ! ! A19 A(3,6,7) 114.7739 -DE/DX = -0.0001 ! ! A20 A(3,6,17) 109.8313 -DE/DX = 0.0 ! ! A21 A(3,6,22) 109.5184 -DE/DX = 0.0 ! ! A22 A(7,6,17) 103.6908 -DE/DX = 0.0 ! ! A23 A(7,6,22) 108.7871 -DE/DX = 0.0 ! ! A24 A(17,6,22) 110.0717 -DE/DX = 0.0 ! ! A25 A(6,7,8) 103.1002 -DE/DX = 0.0 ! ! A26 A(6,7,14) 113.9343 -DE/DX = 0.0 ! ! A27 A(6,7,23) 108.1508 -DE/DX = 0.0 ! ! A28 A(8,7,14) 112.3882 -DE/DX = 0.0 ! ! A29 A(8,7,23) 107.7128 -DE/DX = 0.0 ! ! A30 A(14,7,23) 111.0763 -DE/DX = 0.0 ! ! A31 A(7,8,9) 102.4132 -DE/DX = 0.0 ! ! A32 A(7,8,15) 111.2922 -DE/DX = 0.0 ! ! A33 A(7,8,24) 110.3116 -DE/DX = 0.0 ! ! A34 A(9,8,15) 111.2116 -DE/DX = 0.0 ! ! A35 A(9,8,24) 109.7539 -DE/DX = 0.0 ! ! A36 A(15,8,24) 111.505 -DE/DX = 0.0 ! ! A37 A(8,9,12) 114.2675 -DE/DX = 0.0 ! ! A38 A(8,9,17) 107.7107 -DE/DX = 0.0 ! ! A39 A(8,9,25) 107.5571 -DE/DX = 0.0 ! ! A40 A(12,9,17) 108.9677 -DE/DX = -0.0001 ! ! A41 A(12,9,25) 107.5394 -DE/DX = 0.0 ! ! A42 A(17,9,25) 110.8103 -DE/DX = 0.0 ! ! A43 A(4,10,26) 116.3998 -DE/DX = -0.0001 ! ! A44 A(4,10,27) 120.0857 -DE/DX = 0.0001 ! ! A45 A(26,10,27) 117.4991 -DE/DX = 0.0 ! ! A46 A(4,11,5) 120.1856 -DE/DX = -0.0001 ! ! A47 A(2,12,5) 121.5428 -DE/DX = 0.0001 ! ! A48 A(2,12,9) 122.9504 -DE/DX = 0.0 ! ! A49 A(5,12,9) 115.4801 -DE/DX = 0.0 ! ! A50 A(3,13,28) 108.0228 -DE/DX = 0.0 ! ! A51 A(7,14,29) 107.9564 -DE/DX = 0.0 ! ! A52 A(8,15,30) 103.5005 -DE/DX = 0.0 ! ! A53 A(6,17,9) 106.1583 -DE/DX = -0.0001 ! ! D1 D(4,1,2,12) 0.8887 -DE/DX = 0.0 ! ! D2 D(4,1,2,19) -178.7472 -DE/DX = 0.0 ! ! D3 D(18,1,2,12) -179.4798 -DE/DX = 0.0 ! ! D4 D(18,1,2,19) 0.8842 -DE/DX = 0.0 ! ! D5 D(2,1,4,10) -179.0505 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -0.5089 -DE/DX = 0.0 ! ! D7 D(18,1,4,10) 1.3231 -DE/DX = 0.0 ! ! D8 D(18,1,4,11) 179.8647 -DE/DX = 0.0 ! ! D9 D(1,2,12,5) -0.0692 -DE/DX = 0.0 ! ! D10 D(1,2,12,9) -178.104 -DE/DX = 0.0 ! ! D11 D(19,2,12,5) 179.5948 -DE/DX = 0.0 ! ! D12 D(19,2,12,9) 1.5601 -DE/DX = 0.0 ! ! D13 D(13,3,6,7) -173.0704 -DE/DX = 0.0 ! ! D14 D(13,3,6,17) 70.5994 -DE/DX = 0.0 ! ! D15 D(13,3,6,22) -50.3924 -DE/DX = 0.0 ! ! D16 D(20,3,6,7) -52.0115 -DE/DX = 0.0 ! ! D17 D(20,3,6,17) -168.3417 -DE/DX = 0.0 ! ! D18 D(20,3,6,22) 70.6665 -DE/DX = 0.0 ! ! D19 D(21,3,6,7) 64.6155 -DE/DX = 0.0 ! ! D20 D(21,3,6,17) -51.7147 -DE/DX = 0.0 ! ! D21 D(21,3,6,22) -172.7065 -DE/DX = 0.0 ! ! D22 D(6,3,13,28) 179.4957 -DE/DX = 0.0 ! ! D23 D(20,3,13,28) 60.9326 -DE/DX = 0.0 ! ! D24 D(21,3,13,28) -60.0164 -DE/DX = 0.0 ! ! D25 D(1,4,10,26) -169.8589 -DE/DX = -0.0001 ! ! D26 D(1,4,10,27) -17.8107 -DE/DX = -0.0001 ! ! D27 D(11,4,10,26) 11.5035 -DE/DX = -0.0001 ! ! D28 D(11,4,10,27) 163.5517 -DE/DX = 0.0 ! ! D29 D(1,4,11,5) -0.7611 -DE/DX = 0.0 ! ! D30 D(10,4,11,5) 177.8221 -DE/DX = 0.0 ! ! D31 D(12,5,11,4) 1.5632 -DE/DX = 0.0 ! ! D32 D(16,5,11,4) -178.5904 -DE/DX = 0.0 ! ! D33 D(11,5,12,2) -1.1883 -DE/DX = 0.0 ! ! D34 D(11,5,12,9) 176.985 -DE/DX = 0.0 ! ! D35 D(16,5,12,2) 178.955 -DE/DX = 0.0 ! ! D36 D(16,5,12,9) -2.8717 -DE/DX = 0.0 ! ! D37 D(3,6,7,8) -155.1628 -DE/DX = 0.0 ! ! D38 D(3,6,7,14) 82.7549 -DE/DX = 0.0 ! ! D39 D(3,6,7,23) -41.2702 -DE/DX = 0.0 ! ! D40 D(17,6,7,8) -35.3618 -DE/DX = 0.0 ! ! D41 D(17,6,7,14) -157.4441 -DE/DX = 0.0 ! ! D42 D(17,6,7,23) 78.5308 -DE/DX = 0.0 ! ! D43 D(22,6,7,8) 81.7662 -DE/DX = 0.0 ! ! D44 D(22,6,7,14) -40.3161 -DE/DX = 0.0 ! ! D45 D(22,6,7,23) -164.3413 -DE/DX = 0.0 ! ! D46 D(3,6,17,9) 165.5107 -DE/DX = 0.0 ! ! D47 D(7,6,17,9) 42.3948 -DE/DX = 0.0 ! ! D48 D(22,6,17,9) -73.8313 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) 15.9387 -DE/DX = 0.0 ! ! D50 D(6,7,8,15) -102.9687 -DE/DX = 0.0 ! ! D51 D(6,7,8,24) 132.7137 -DE/DX = 0.0 ! ! D52 D(14,7,8,9) 139.0553 -DE/DX = 0.0 ! ! D53 D(14,7,8,15) 20.1479 -DE/DX = 0.0 ! ! D54 D(14,7,8,24) -104.1697 -DE/DX = 0.0 ! ! D55 D(23,7,8,9) -98.2715 -DE/DX = 0.0 ! ! D56 D(23,7,8,15) 142.8211 -DE/DX = 0.0 ! ! D57 D(23,7,8,24) 18.5035 -DE/DX = 0.0 ! ! D58 D(6,7,14,29) -89.8067 -DE/DX = 0.0 ! ! D59 D(8,7,14,29) 153.3835 -DE/DX = 0.0 ! ! D60 D(23,7,14,29) 32.6268 -DE/DX = 0.0 ! ! D61 D(7,8,9,12) 129.8357 -DE/DX = 0.0 ! ! D62 D(7,8,9,17) 8.6207 -DE/DX = 0.0 ! ! D63 D(7,8,9,25) -110.8654 -DE/DX = 0.0 ! ! D64 D(15,8,9,12) -111.2001 -DE/DX = 0.0 ! ! D65 D(15,8,9,17) 127.5849 -DE/DX = 0.0 ! ! D66 D(15,8,9,25) 8.0988 -DE/DX = 0.0 ! ! D67 D(24,8,9,12) 12.6612 -DE/DX = 0.0 ! ! D68 D(24,8,9,17) -108.5538 -DE/DX = 0.0 ! ! D69 D(24,8,9,25) 131.9601 -DE/DX = 0.0 ! ! D70 D(7,8,15,30) 173.9465 -DE/DX = -0.0001 ! ! D71 D(9,8,15,30) 60.4477 -DE/DX = 0.0 ! ! D72 D(24,8,15,30) -62.4123 -DE/DX = 0.0 ! ! D73 D(8,9,12,2) -116.9842 -DE/DX = -0.0001 ! ! D74 D(8,9,12,5) 64.8711 -DE/DX = 0.0 ! ! D75 D(17,9,12,2) 3.5337 -DE/DX = -0.0001 ! ! D76 D(17,9,12,5) -174.6111 -DE/DX = 0.0 ! ! D77 D(25,9,12,2) 123.7069 -DE/DX = 0.0 ! ! D78 D(25,9,12,5) -54.4378 -DE/DX = 0.0 ! ! D79 D(8,9,17,6) -32.1177 -DE/DX = 0.0 ! ! D80 D(12,9,17,6) -156.5878 -DE/DX = 0.0 ! ! D81 D(25,9,17,6) 85.2784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362584 0.000000 3 C 6.077004 4.772848 0.000000 4 C 1.431547 2.376553 7.085302 0.000000 5 C 2.796873 2.431363 5.959596 2.326287 0.000000 6 C 5.381074 4.022432 1.512118 6.162467 4.701848 7 C 5.554266 4.290374 2.573201 6.125930 4.482990 8 C 4.733761 3.592367 3.785229 5.001791 3.092300 9 C 3.726489 2.481364 3.617168 4.157262 2.450518 10 N 2.418108 3.626852 8.377823 1.363083 3.548290 11 N 2.427496 2.772265 7.040742 1.324253 1.359330 12 N 2.360706 1.355787 4.665144 2.693461 1.429997 13 O 6.470615 5.207928 1.417543 7.550627 6.554574 14 O 6.918145 5.667046 3.264856 7.386210 5.551696 15 O 5.752515 4.691584 4.705906 5.767125 3.553721 16 O 4.027768 3.524373 6.219424 3.476648 1.233771 17 O 4.033368 2.672825 2.412185 4.865475 3.653489 18 H 1.082981 2.134070 6.480329 2.209573 3.879572 19 H 2.160199 1.082258 3.992688 3.395772 3.381479 20 H 7.041547 5.734825 1.103864 7.991567 6.722828 21 H 5.635884 4.430085 1.102673 6.745366 5.917989 22 H 6.059461 4.705412 2.146176 6.727083 5.056976 23 H 5.409549 4.237309 2.677119 6.085603 4.763398 24 H 4.434752 3.494004 4.440549 4.594265 2.904932 25 H 4.317282 3.184728 4.161927 4.560800 2.648838 26 H 3.308608 4.398130 9.100529 2.025925 3.789802 27 H 2.626363 3.964857 8.702651 2.062241 4.370083 28 H 7.093424 5.888280 1.948945 8.257001 7.405800 29 H 7.437205 6.191859 3.217154 8.009968 6.322617 30 H 5.440306 4.535954 5.425879 5.237049 2.939439 6 7 8 9 10 6 C 0.000000 7 C 1.542682 0.000000 8 C 2.423608 1.551992 0.000000 9 C 2.276848 2.427956 1.563115 0.000000 10 N 7.508595 7.444020 6.310307 5.519258 0.000000 11 N 5.898368 5.702791 4.363827 3.693854 2.288109 12 N 3.546699 3.596663 2.546268 1.467749 4.056238 13 O 2.388572 3.790204 4.785047 4.237548 8.817049 14 O 2.477678 1.411478 2.463669 3.595412 8.696623 15 O 3.263236 2.438852 1.400339 2.447083 7.032346 16 O 4.807943 4.409523 2.879662 2.649176 4.581825 17 O 1.435163 2.342560 2.404735 1.412747 6.201211 18 H 6.005401 6.278524 5.631473 4.612620 2.702351 19 H 3.531612 4.053739 3.755152 2.636069 4.562351 20 H 2.122657 2.729923 4.179233 4.360647 9.292964 21 H 2.139643 2.849446 3.980953 3.806787 7.971137 22 H 1.099409 2.163560 2.823730 2.644248 8.087093 23 H 2.156339 1.100842 2.158736 2.971888 7.338695 24 H 3.261016 2.191127 1.099125 2.193797 5.815804 25 H 2.751250 3.079904 2.164093 1.097650 5.889185 26 H 8.121671 7.984208 6.726877 6.009986 1.010623 27 H 7.969486 8.026653 7.009038 6.114532 1.008364 28 H 3.228627 4.503241 5.614875 5.128090 9.483539 29 H 2.878023 1.942069 3.250310 4.329940 9.302337 30 H 3.941021 3.246300 1.886238 2.544796 6.441570 11 12 13 14 15 11 N 0.000000 12 N 2.387799 0.000000 13 O 7.585628 5.224989 0.000000 14 O 6.823935 4.854201 4.431618 0.000000 15 O 4.865833 3.450074 5.592453 2.637896 0.000000 16 O 2.294593 2.283946 6.868776 5.219032 2.836333 17 O 4.728794 2.344803 2.913843 3.599752 3.450552 18 H 3.404907 3.347672 6.783159 7.674648 6.733740 19 H 3.851628 2.069283 4.342053 5.456649 4.973320 20 H 7.862682 5.513222 2.091480 2.943565 4.935916 21 H 6.862851 4.570500 2.094679 3.756355 5.122355 22 H 6.325993 4.055228 2.568732 2.607257 3.206945 23 H 5.832743 3.809251 4.038073 2.078861 3.274198 24 H 3.990359 2.569070 5.542876 3.087211 2.073035 25 H 3.921721 2.080902 4.548319 3.973996 2.420449 26 H 2.432867 4.589675 9.554105 9.163655 7.279035 27 H 3.195606 4.654888 9.049894 9.335849 7.826232 28 H 8.385905 6.040098 0.969009 5.068797 6.468772 29 H 7.547959 5.530018 4.456999 0.967961 3.578552 30 H 4.197836 3.204414 6.226939 3.605054 0.978389 16 17 18 19 20 16 O 0.000000 17 O 4.041177 0.000000 18 H 5.110682 4.669080 0.000000 19 H 4.352667 2.226836 2.523550 0.000000 20 H 6.846655 3.338389 7.472168 5.007861 0.000000 21 H 6.347445 2.590460 5.915115 3.564987 1.784452 22 H 4.965791 2.086002 6.746704 4.306238 2.519080 23 H 4.883802 2.722209 6.016626 3.920443 2.816981 24 H 2.825833 3.058991 5.319221 3.805949 4.828332 25 H 2.536091 2.074256 5.242799 3.417816 4.862276 26 H 4.633312 6.846276 3.694351 5.396671 9.989689 27 H 5.470479 6.616491 2.498020 4.753558 9.662119 28 H 7.773196 3.767092 7.291593 4.939586 2.342226 29 H 6.081069 4.107723 8.106889 5.862880 2.627912 30 H 2.008504 3.805602 6.480242 5.015773 5.775843 21 22 23 24 25 21 H 0.000000 22 H 3.050334 0.000000 23 H 2.526776 3.048034 0.000000 24 H 4.387633 3.843708 2.293025 0.000000 25 H 4.568602 2.672228 3.849347 2.957424 0.000000 26 H 8.762441 8.621875 7.954491 6.225803 6.257180 27 H 8.227383 8.587350 7.860770 6.544562 6.518032 28 H 2.340879 3.470162 4.593063 6.303592 5.498859 29 H 3.614692 3.135426 2.178094 3.721518 4.811535 30 H 5.778403 3.893839 3.983162 2.275390 2.358473 26 27 28 29 30 26 H 0.000000 27 H 1.726048 0.000000 28 H 10.268065 9.649254 0.000000 29 H 9.826045 9.893197 4.931932 0.000000 30 H 6.583253 7.290415 7.134837 4.534325 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715114 -1.653736 0.434198 2 6 0 -1.408629 -1.358919 0.183566 3 6 0 3.358927 -1.568439 0.264720 4 6 0 -3.659446 -0.597518 0.229336 5 6 0 -2.014249 0.922957 -0.397633 6 6 0 2.485080 -0.429062 -0.209316 7 6 0 2.296698 0.710054 0.813815 8 6 0 0.946617 1.345939 0.387657 9 6 0 0.336984 0.247970 -0.543009 10 7 0 -4.982057 -0.813350 0.478562 11 7 0 -3.319512 0.617863 -0.171836 12 7 0 -1.047749 -0.115874 -0.219870 13 8 0 3.582603 -2.463222 -0.811738 14 8 0 3.351824 1.647489 0.827785 15 8 0 1.146258 2.545280 -0.307092 16 8 0 -1.608616 2.034250 -0.747891 17 8 0 1.150104 -0.902712 -0.439937 18 1 0 -3.012388 -2.641226 0.764860 19 1 0 -0.601655 -2.073503 0.280749 20 1 0 4.304257 -1.130679 0.629731 21 1 0 2.864243 -2.065966 1.115392 22 1 0 2.901253 -0.007768 -1.135605 23 1 0 2.155251 0.258386 1.807718 24 1 0 0.299634 1.490990 1.264269 25 1 0 0.345221 0.640764 -1.567938 26 1 0 -5.620803 -0.093635 0.169736 27 1 0 -5.337285 -1.754891 0.542679 28 1 0 4.149741 -3.180966 -0.492087 29 1 0 4.012733 1.343409 1.466285 30 1 0 0.246431 2.790451 -0.602807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8660390 0.2793059 0.2249560 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17030 -19.15442 -19.15369 -19.12280 -19.10678 Alpha occ. eigenvalues -- -14.39680 -14.36654 -14.31383 -10.30673 -10.28432 Alpha occ. eigenvalues -- -10.27779 -10.25552 -10.24703 -10.24638 -10.24174 Alpha occ. eigenvalues -- -10.23571 -10.20081 -1.07517 -1.04234 -1.03045 Alpha occ. eigenvalues -- -1.02659 -1.00173 -0.97277 -0.95099 -0.87849 Alpha occ. eigenvalues -- -0.79460 -0.77850 -0.74723 -0.69121 -0.66328 Alpha occ. eigenvalues -- -0.64037 -0.60169 -0.59356 -0.56562 -0.55430 Alpha occ. eigenvalues -- -0.54535 -0.52786 -0.51351 -0.50411 -0.49257 Alpha occ. eigenvalues -- -0.48737 -0.47561 -0.45682 -0.44467 -0.43185 Alpha occ. eigenvalues -- -0.43060 -0.42819 -0.40976 -0.40479 -0.38970 Alpha occ. eigenvalues -- -0.37139 -0.36850 -0.35097 -0.34590 -0.33593 Alpha occ. eigenvalues -- -0.31911 -0.29209 -0.27960 -0.27015 -0.26468 Alpha occ. eigenvalues -- -0.25965 -0.25485 -0.24802 -0.22946 Alpha virt. eigenvalues -- -0.03144 0.01498 0.04785 0.06089 0.06965 Alpha virt. eigenvalues -- 0.09341 0.10069 0.10600 0.12238 0.12875 Alpha virt. eigenvalues -- 0.13612 0.14329 0.15414 0.16462 0.16598 Alpha virt. eigenvalues -- 0.17290 0.18645 0.19874 0.19983 0.21527 Alpha virt. eigenvalues -- 0.22147 0.24190 0.24541 0.25338 0.27123 Alpha virt. eigenvalues -- 0.28103 0.31234 0.31445 0.33694 0.34888 Alpha virt. eigenvalues -- 0.36478 0.37798 0.41037 0.48623 0.49342 Alpha virt. eigenvalues -- 0.50692 0.52423 0.52918 0.55154 0.55711 Alpha virt. eigenvalues -- 0.56985 0.57315 0.57638 0.58537 0.59150 Alpha virt. eigenvalues -- 0.60093 0.60993 0.62449 0.63076 0.64045 Alpha virt. eigenvalues -- 0.64654 0.66032 0.67078 0.68519 0.69000 Alpha virt. eigenvalues -- 0.69182 0.71023 0.72402 0.74626 0.75510 Alpha virt. eigenvalues -- 0.78624 0.80206 0.80477 0.81006 0.82721 Alpha virt. eigenvalues -- 0.83132 0.84160 0.84625 0.86408 0.86953 Alpha virt. eigenvalues -- 0.87075 0.87705 0.88132 0.89113 0.90216 Alpha virt. eigenvalues -- 0.91529 0.92866 0.93172 0.94692 0.96132 Alpha virt. eigenvalues -- 0.96263 0.97656 0.97917 0.98981 1.02113 Alpha virt. eigenvalues -- 1.03753 1.04456 1.06688 1.08228 1.09032 Alpha virt. eigenvalues -- 1.10343 1.12984 1.14622 1.16499 1.17579 Alpha virt. eigenvalues -- 1.20381 1.21370 1.24362 1.24629 1.26132 Alpha virt. eigenvalues -- 1.28348 1.29255 1.30778 1.33855 1.37146 Alpha virt. eigenvalues -- 1.39513 1.40810 1.42671 1.44465 1.44728 Alpha virt. eigenvalues -- 1.46405 1.47373 1.48781 1.50978 1.51486 Alpha virt. eigenvalues -- 1.55287 1.57268 1.59018 1.60696 1.62097 Alpha virt. eigenvalues -- 1.63376 1.66769 1.70639 1.72388 1.73147 Alpha virt. eigenvalues -- 1.74958 1.75614 1.78005 1.78982 1.79582 Alpha virt. eigenvalues -- 1.81685 1.82745 1.84230 1.86670 1.87786 Alpha virt. eigenvalues -- 1.88368 1.89754 1.90586 1.91541 1.92914 Alpha virt. eigenvalues -- 1.94013 1.95148 1.95670 1.96607 1.98072 Alpha virt. eigenvalues -- 2.00102 2.01498 2.04217 2.06044 2.09009 Alpha virt. eigenvalues -- 2.09340 2.10981 2.13487 2.14309 2.15517 Alpha virt. eigenvalues -- 2.16894 2.18393 2.20337 2.23699 2.25765 Alpha virt. eigenvalues -- 2.26388 2.29954 2.32455 2.34470 2.36087 Alpha virt. eigenvalues -- 2.38061 2.40017 2.41201 2.42296 2.42935 Alpha virt. eigenvalues -- 2.44271 2.46783 2.48424 2.50217 2.52071 Alpha virt. eigenvalues -- 2.53248 2.55434 2.59842 2.62987 2.63474 Alpha virt. eigenvalues -- 2.64899 2.66094 2.67380 2.69032 2.71861 Alpha virt. eigenvalues -- 2.72857 2.75196 2.80419 2.82360 2.83779 Alpha virt. eigenvalues -- 2.86045 2.87641 2.92265 2.94766 3.01059 Alpha virt. eigenvalues -- 3.03618 3.04809 3.09271 3.28480 3.43568 Alpha virt. eigenvalues -- 3.74269 3.76517 3.81894 3.96724 4.01288 Alpha virt. eigenvalues -- 4.05811 4.13216 4.16734 4.26050 4.27991 Alpha virt. eigenvalues -- 4.35198 4.39334 4.45997 4.56004 4.60360 Alpha virt. eigenvalues -- 4.67176 4.77665 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.231417 2 C 0.111220 3 C -0.045427 4 C 0.525706 5 C 0.733891 6 C 0.127857 7 C 0.103842 8 C 0.090413 9 C 0.295427 10 N -0.765408 11 N -0.572217 12 N -0.516506 13 O -0.608770 14 O -0.601001 15 O -0.637630 16 O -0.559358 17 O -0.529465 18 H 0.138927 19 H 0.200466 20 H 0.115492 21 H 0.123253 22 H 0.164865 23 H 0.117233 24 H 0.136097 25 H 0.171690 26 H 0.351165 27 H 0.337130 28 H 0.396038 29 H 0.395565 30 H 0.430922 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.092490 2 C 0.311686 3 C 0.193318 4 C 0.525706 5 C 0.733891 6 C 0.292722 7 C 0.221075 8 C 0.226510 9 C 0.467118 10 N -0.077113 11 N -0.572217 12 N -0.516506 13 O -0.212732 14 O -0.205436 15 O -0.206708 16 O -0.559358 17 O -0.529465 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4694.8725 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3400 Y= -7.0681 Z= 3.6404 Tot= 7.9577 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H13N3O5\MILO\21-Oct-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\cytidine_3758\\0,1\C,1.9610255667,1 .800739713,-1.7907900419\C,1.5000927935,0.9876348413,-0.7993074493\C,1 .2563323916,-2.5825289085,2.3589496834\C,0.9820687124,2.5831208084,-2. 4827805726\C,-0.7794401237,1.709869873,-1.239345832\C,0.1403851199,-1. 6758634693,1.8908472824\C,-0.7707735849,-2.2809034761,0.8029202126\C,- 1.3390108427,-1.0285828067,0.0835595823\C,-0.373787555,0.1025714717,0. 5653916566\N,1.3670164944,3.4050903459,-3.4997255643\N,-0.313066279,2. 5392585475,-2.210113007\N,0.1754379358,0.9283957226,-0.5165750011\O,1. 9152867938,-1.9802008015,3.4600441095\O,-1.7882376516,-3.1182523328,1. 3087695632\O,-2.6579817373,-0.7708514337,0.4770556579\O,-1.9698754882, 1.5885250107,-0.938795742\O,0.6919355995,-0.50965734,1.2620009988\H,3. 0162185863,1.8488065274,-2.0297555632\H,2.1385634436,0.3617831711,-0.1 894325153\H,0.8021288858,-3.5488977041,2.6388519415\H,1.9454047313,-2. 7622646792,1.5170693357\H,-0.4801451425,-1.3834452777,2.7499942228\H,- 0.1349806558,-2.8203566175,0.0841630951\H,-1.2592877079,-1.1456710835, -1.0063992552\H,-0.944633343,0.7643611596,1.2294735512\H,0.6688358427, 4.0482799613,-3.8464395857\H,2.3345977864,3.6725642149,-3.5948127767\H ,2.6204607641,-2.5777900088,3.7508967029\H,-1.4392585881,-4.0201533885 ,1.3504332912\H,-2.863996658,0.0807183102,0.0415887339\\Version=IA64L- G03RevC.02\State=1-A\HF=-891.1209808\RMSD=8.847e-09\RMSF=1.194e-04\Dip ole=2.9938216,-0.7211504,-0.5647661\PG=C01 [X(C9H13N3O5)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 21 minutes 23.6 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 14:03:52 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9064.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11730. 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 21-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 ------------------------------------------------- ------------- cytidine_3758 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.9610255667,1.800739713,-1.7907900419 C,0,1.5000927935,0.9876348413,-0.7993074493 C,0,1.2563323916,-2.5825289085,2.3589496834 C,0,0.9820687124,2.5831208084,-2.4827805726 C,0,-0.7794401237,1.709869873,-1.239345832 C,0,0.1403851199,-1.6758634693,1.8908472824 C,0,-0.7707735849,-2.2809034761,0.8029202126 C,0,-1.3390108427,-1.0285828067,0.0835595823 C,0,-0.373787555,0.1025714717,0.5653916566 N,0,1.3670164944,3.4050903459,-3.4997255643 N,0,-0.313066279,2.5392585475,-2.210113007 N,0,0.1754379358,0.9283957226,-0.5165750011 O,0,1.9152867938,-1.9802008015,3.4600441095 O,0,-1.7882376516,-3.1182523328,1.3087695632 O,0,-2.6579817373,-0.7708514337,0.4770556579 O,0,-1.9698754882,1.5885250107,-0.938795742 O,0,0.6919355995,-0.50965734,1.2620009988 H,0,3.0162185863,1.8488065274,-2.0297555632 H,0,2.1385634436,0.3617831711,-0.1894325153 H,0,0.8021288858,-3.5488977041,2.6388519415 H,0,1.9454047313,-2.7622646792,1.5170693357 H,0,-0.4801451425,-1.3834452777,2.7499942228 H,0,-0.1349806558,-2.8203566175,0.0841630951 H,0,-1.2592877079,-1.1456710835,-1.0063992552 H,0,-0.944633343,0.7643611596,1.2294735512 H,0,0.6688358427,4.0482799613,-3.8464395857 H,0,2.3345977864,3.6725642149,-3.5948127767 H,0,2.6204607641,-2.5777900088,3.7508967029 H,0,-1.4392585881,-4.0201533885,1.3504332912 H,0,-2.863996658,0.0807183102,0.0415887339 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362584 0.000000 3 C 6.077004 4.772848 0.000000 4 C 1.431547 2.376553 7.085302 0.000000 5 C 2.796873 2.431363 5.959596 2.326287 0.000000 6 C 5.381074 4.022432 1.512118 6.162467 4.701848 7 C 5.554266 4.290374 2.573201 6.125930 4.482990 8 C 4.733761 3.592367 3.785229 5.001791 3.092300 9 C 3.726489 2.481364 3.617168 4.157262 2.450518 10 N 2.418108 3.626852 8.377823 1.363083 3.548290 11 N 2.427496 2.772265 7.040742 1.324253 1.359330 12 N 2.360706 1.355787 4.665144 2.693461 1.429997 13 O 6.470615 5.207928 1.417543 7.550627 6.554574 14 O 6.918145 5.667046 3.264856 7.386210 5.551696 15 O 5.752515 4.691584 4.705906 5.767125 3.553721 16 O 4.027768 3.524373 6.219424 3.476648 1.233771 17 O 4.033368 2.672825 2.412185 4.865475 3.653489 18 H 1.082981 2.134070 6.480329 2.209573 3.879572 19 H 2.160199 1.082258 3.992688 3.395772 3.381479 20 H 7.041547 5.734825 1.103864 7.991567 6.722828 21 H 5.635884 4.430085 1.102673 6.745366 5.917989 22 H 6.059461 4.705412 2.146176 6.727083 5.056976 23 H 5.409549 4.237309 2.677119 6.085603 4.763398 24 H 4.434752 3.494004 4.440549 4.594265 2.904932 25 H 4.317282 3.184728 4.161927 4.560800 2.648838 26 H 3.308608 4.398130 9.100529 2.025925 3.789802 27 H 2.626363 3.964857 8.702651 2.062241 4.370083 28 H 7.093424 5.888280 1.948945 8.257001 7.405800 29 H 7.437205 6.191859 3.217154 8.009968 6.322617 30 H 5.440306 4.535954 5.425879 5.237049 2.939439 6 7 8 9 10 6 C 0.000000 7 C 1.542682 0.000000 8 C 2.423608 1.551992 0.000000 9 C 2.276848 2.427956 1.563115 0.000000 10 N 7.508595 7.444020 6.310307 5.519258 0.000000 11 N 5.898368 5.702791 4.363827 3.693854 2.288109 12 N 3.546699 3.596663 2.546268 1.467749 4.056238 13 O 2.388572 3.790204 4.785047 4.237548 8.817049 14 O 2.477678 1.411478 2.463669 3.595412 8.696623 15 O 3.263236 2.438852 1.400339 2.447083 7.032346 16 O 4.807943 4.409523 2.879662 2.649176 4.581825 17 O 1.435163 2.342560 2.404735 1.412747 6.201211 18 H 6.005401 6.278524 5.631473 4.612620 2.702351 19 H 3.531612 4.053739 3.755152 2.636069 4.562351 20 H 2.122657 2.729923 4.179233 4.360647 9.292964 21 H 2.139643 2.849446 3.980953 3.806787 7.971137 22 H 1.099409 2.163560 2.823730 2.644248 8.087093 23 H 2.156339 1.100842 2.158736 2.971888 7.338695 24 H 3.261016 2.191127 1.099125 2.193797 5.815804 25 H 2.751250 3.079904 2.164093 1.097650 5.889185 26 H 8.121671 7.984208 6.726877 6.009986 1.010623 27 H 7.969486 8.026653 7.009038 6.114532 1.008364 28 H 3.228627 4.503241 5.614875 5.128090 9.483539 29 H 2.878023 1.942069 3.250310 4.329940 9.302337 30 H 3.941021 3.246300 1.886238 2.544796 6.441570 11 12 13 14 15 11 N 0.000000 12 N 2.387799 0.000000 13 O 7.585628 5.224989 0.000000 14 O 6.823935 4.854201 4.431618 0.000000 15 O 4.865833 3.450074 5.592453 2.637896 0.000000 16 O 2.294593 2.283946 6.868776 5.219032 2.836333 17 O 4.728794 2.344803 2.913843 3.599752 3.450552 18 H 3.404907 3.347672 6.783159 7.674648 6.733740 19 H 3.851628 2.069283 4.342053 5.456649 4.973320 20 H 7.862682 5.513222 2.091480 2.943565 4.935916 21 H 6.862851 4.570500 2.094679 3.756355 5.122355 22 H 6.325993 4.055228 2.568732 2.607257 3.206945 23 H 5.832743 3.809251 4.038073 2.078861 3.274198 24 H 3.990359 2.569070 5.542876 3.087211 2.073035 25 H 3.921721 2.080902 4.548319 3.973996 2.420449 26 H 2.432867 4.589675 9.554105 9.163655 7.279035 27 H 3.195606 4.654888 9.049894 9.335849 7.826232 28 H 8.385905 6.040098 0.969009 5.068797 6.468772 29 H 7.547959 5.530018 4.456999 0.967961 3.578552 30 H 4.197836 3.204414 6.226939 3.605054 0.978389 16 17 18 19 20 16 O 0.000000 17 O 4.041177 0.000000 18 H 5.110682 4.669080 0.000000 19 H 4.352667 2.226836 2.523550 0.000000 20 H 6.846655 3.338389 7.472168 5.007861 0.000000 21 H 6.347445 2.590460 5.915115 3.564987 1.784452 22 H 4.965791 2.086002 6.746704 4.306238 2.519080 23 H 4.883802 2.722209 6.016626 3.920443 2.816981 24 H 2.825833 3.058991 5.319221 3.805949 4.828332 25 H 2.536091 2.074256 5.242799 3.417816 4.862276 26 H 4.633312 6.846276 3.694351 5.396671 9.989689 27 H 5.470479 6.616491 2.498020 4.753558 9.662119 28 H 7.773196 3.767092 7.291593 4.939586 2.342226 29 H 6.081069 4.107723 8.106889 5.862880 2.627912 30 H 2.008504 3.805602 6.480242 5.015773 5.775843 21 22 23 24 25 21 H 0.000000 22 H 3.050334 0.000000 23 H 2.526776 3.048034 0.000000 24 H 4.387633 3.843708 2.293025 0.000000 25 H 4.568602 2.672228 3.849347 2.957424 0.000000 26 H 8.762441 8.621875 7.954491 6.225803 6.257180 27 H 8.227383 8.587350 7.860770 6.544562 6.518032 28 H 2.340879 3.470162 4.593063 6.303592 5.498859 29 H 3.614692 3.135426 2.178094 3.721518 4.811535 30 H 5.778403 3.893839 3.983162 2.275390 2.358473 26 27 28 29 30 26 H 0.000000 27 H 1.726048 0.000000 28 H 10.268065 9.649254 0.000000 29 H 9.826045 9.893197 4.931932 0.000000 30 H 6.583253 7.290415 7.134837 4.534325 0.000000 Framework group C1[X(C9H13N3O5)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715114 -1.653736 0.434198 2 6 0 -1.408629 -1.358919 0.183566 3 6 0 3.358927 -1.568439 0.264720 4 6 0 -3.659446 -0.597518 0.229336 5 6 0 -2.014249 0.922957 -0.397633 6 6 0 2.485080 -0.429062 -0.209316 7 6 0 2.296698 0.710054 0.813815 8 6 0 0.946617 1.345939 0.387657 9 6 0 0.336984 0.247970 -0.543009 10 7 0 -4.982057 -0.813350 0.478562 11 7 0 -3.319512 0.617863 -0.171836 12 7 0 -1.047749 -0.115874 -0.219870 13 8 0 3.582603 -2.463222 -0.811738 14 8 0 3.351824 1.647489 0.827785 15 8 0 1.146258 2.545280 -0.307092 16 8 0 -1.608616 2.034250 -0.747891 17 8 0 1.150104 -0.902712 -0.439937 18 1 0 -3.012388 -2.641226 0.764860 19 1 0 -0.601655 -2.073503 0.280749 20 1 0 4.304257 -1.130679 0.629731 21 1 0 2.864243 -2.065966 1.115392 22 1 0 2.901253 -0.007768 -1.135605 23 1 0 2.155251 0.258386 1.807718 24 1 0 0.299634 1.490990 1.264269 25 1 0 0.345221 0.640764 -1.567938 26 1 0 -5.620803 -0.093635 0.169736 27 1 0 -5.337285 -1.754891 0.542679 28 1 0 4.149741 -3.180966 -0.492087 29 1 0 4.012733 1.343409 1.466285 30 1 0 0.246431 2.790451 -0.602807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8660390 0.2793059 0.2249560 218 basis functions, 333 primitive gaussians, 218 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1295.2581622532 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) SCF Done: E(RPBE+HF-PBE) = -885.329903905 A.U. after 12 cycles Convg = 0.6051D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 218 NOA= 64 NOB= 64 NVA= 154 NVB= 154 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 125.0251 Anisotropy = 95.2378 XX= 133.0707 YX= -4.1303 ZX= 8.8283 XY= -5.6256 YY= 65.9346 ZY= 37.0745 XZ= 10.3930 YZ= 37.1962 ZZ= 176.0700 Eigenvalues: 53.8739 132.6845 188.5170 2 C Isotropic = 80.7808 Anisotropy = 145.0479 XX= 63.6389 YX= 23.7317 ZX= 8.8658 XY= 30.2484 YY= 13.9604 ZY= 43.6897 XZ= 4.0456 YZ= 41.4215 ZZ= 164.7433 Eigenvalues: -5.9404 70.8035 177.4795 3 C Isotropic = 145.3861 Anisotropy = 48.8712 XX= 132.6967 YX= -15.1158 ZX= -6.0436 XY= -15.4221 YY= 153.1091 ZY= 21.4292 XZ= -8.4934 YZ= 19.3282 ZZ= 150.3523 Eigenvalues: 123.8234 134.3679 177.9668 4 C Isotropic = 64.1453 Anisotropy = 136.2167 XX= -2.2943 YX= 15.7871 ZX= 11.8929 XY= -21.1168 YY= 50.8494 ZY= 32.9953 XZ= 20.9075 YZ= 29.9965 ZZ= 143.8807 Eigenvalues: -4.8704 42.3499 154.9564 5 C Isotropic = 70.0549 Anisotropy = 68.3084 XX= 20.2792 YX= 41.4140 ZX= 1.1548 XY= 55.8802 YY= 76.4104 ZY= 4.0875 XZ= 0.6996 YZ= 5.9724 ZZ= 113.4750 Eigenvalues: -7.8419 102.4126 115.5938 6 C Isotropic = 129.8878 Anisotropy = 47.7458 XX= 152.9647 YX= 0.4699 ZX= 11.7078 XY= 21.6192 YY= 125.3065 ZY= 16.2478 XZ= 7.3419 YZ= 19.6578 ZZ= 111.3922 Eigenvalues: 99.0417 128.9034 161.7183 7 C Isotropic = 138.5456 Anisotropy = 46.5041 XX= 154.5247 YX= 14.7786 ZX= 0.0403 XY= 14.9548 YY= 149.7930 ZY= 11.7961 XZ= 5.1244 YZ= 17.2374 ZZ= 111.3191 Eigenvalues: 106.3377 139.7508 169.5483 8 C Isotropic = 135.2008 Anisotropy = 25.4850 XX= 131.1437 YX= 6.8454 ZX= 8.3019 XY= 9.5041 YY= 149.0142 ZY= -2.2052 XZ= 7.9995 YZ= -4.5079 ZZ= 125.4446 Eigenvalues: 117.8032 135.6085 152.1908 9 C Isotropic = 116.8338 Anisotropy = 30.7167 XX= 112.1299 YX= -7.6180 ZX= 7.8541 XY= -16.7184 YY= 129.2810 ZY= 11.6922 XZ= 9.4550 YZ= 11.4091 ZZ= 109.0903 Eigenvalues: 93.9304 119.2594 137.3115 10 N Isotropic = 195.4313 Anisotropy = 81.9181 XX= 248.0323 YX= 0.1745 ZX= -3.6163 XY= 13.1639 YY= 148.9304 ZY= 8.9098 XZ= -17.1170 YZ= 11.9000 ZZ= 189.3313 Eigenvalues: 145.6186 190.6320 250.0434 11 N Isotropic = 63.1197 Anisotropy = 266.1627 XX= -35.1916 YX= -56.9554 ZX= 45.8975 XY= -36.1276 YY= 10.5949 ZY= 69.6691 XZ= 44.5960 YZ= 76.1480 ZZ= 213.9558 Eigenvalues: -84.7839 33.5815 240.5615 12 N Isotropic = 126.2488 Anisotropy = 121.0754 XX= 62.7244 YX= -14.3340 ZX= 25.3993 XY= -31.0114 YY= 120.1868 ZY= 31.7739 XZ= 19.6226 YZ= 25.6569 ZZ= 195.8352 Eigenvalues: 48.2588 123.5219 206.9657 13 O Isotropic = 319.1201 Anisotropy = 99.3773 XX= 321.3471 YX= -47.2178 ZX= -5.4039 XY= -36.8049 YY= 342.4565 ZY= -17.8231 XZ= 20.8534 YZ= -46.7358 ZZ= 293.5567 Eigenvalues: 272.7218 299.2669 385.3716 14 O Isotropic = 322.3984 Anisotropy = 50.9430 XX= 334.3154 YX= 2.8949 ZX= 6.3643 XY= -18.1331 YY= 300.6618 ZY= -15.1611 XZ= 23.8605 YZ= -28.4807 ZZ= 332.2181 Eigenvalues: 289.5120 321.3228 356.3605 15 O Isotropic = 302.3983 Anisotropy = 56.3095 XX= 314.9672 YX= -0.9662 ZX= 30.6194 XY= 8.8088 YY= 294.5014 ZY= 5.3467 XZ= 33.7691 YZ= -4.2200 ZZ= 297.7262 Eigenvalues: 272.8430 294.4139 339.9380 16 O Isotropic = 24.2992 Anisotropy = 449.4949 XX= -96.0036 YX= -52.7005 ZX= 54.8894 XY= -63.9437 YY= -129.8737 ZY= 125.4168 XZ= 59.5878 YZ= 66.5462 ZZ= 298.7749 Eigenvalues: -198.5467 -52.5182 323.9625 17 O Isotropic = 284.8900 Anisotropy = 57.3147 XX= 320.3724 YX= -1.5103 ZX= 17.7232 XY= 1.2272 YY= 307.1770 ZY= 22.0588 XZ= 11.5097 YZ= 12.9758 ZZ= 227.1206 Eigenvalues: 221.3775 310.1927 323.0998 18 H Isotropic = 26.5263 Anisotropy = 3.3170 XX= 28.1714 YX= 0.3711 ZX= -0.3964 XY= 0.3896 YY= 27.8256 ZY= -1.5218 XZ= -0.4476 YZ= -1.4768 ZZ= 23.5818 Eigenvalues: 23.0892 27.7520 28.7376 19 H Isotropic = 24.1786 Anisotropy = 9.2591 XX= 28.5299 YX= 1.9279 ZX= -1.3320 XY= 2.9945 YY= 25.3538 ZY= -2.3228 XZ= -1.8549 YZ= -1.6724 ZZ= 18.6520 Eigenvalues: 18.0199 24.1645 30.3513 20 H Isotropic = 28.2645 Anisotropy = 6.3111 XX= 30.7502 YX= -1.8121 ZX= 2.4217 XY= 0.3932 YY= 28.2793 ZY= 3.2796 XZ= 3.7480 YZ= 3.5544 ZZ= 25.7639 Eigenvalues: 22.3353 29.9863 32.4719 21 H Isotropic = 28.3129 Anisotropy = 4.8488 XX= 25.7526 YX= -1.1360 ZX= -1.0508 XY= -2.4483 YY= 28.3971 ZY= -0.5968 XZ= -1.7620 YZ= -2.3485 ZZ= 30.7889 Eigenvalues: 24.2742 29.1190 31.5454 22 H Isotropic = 27.6332 Anisotropy = 5.6314 XX= 29.2100 YX= 0.8492 ZX= -2.9295 XY= -0.2652 YY= 26.5016 ZY= -1.6539 XZ= -2.7330 YZ= -0.7563 ZZ= 27.1880 Eigenvalues: 24.7737 26.7385 31.3875 23 H Isotropic = 28.7806 Anisotropy = 4.5340 XX= 28.0538 YX= 1.1206 ZX= -0.5305 XY= -0.0131 YY= 26.9120 ZY= -2.3575 XZ= 1.8500 YZ= -0.2838 ZZ= 31.3761 Eigenvalues: 26.2633 28.2752 31.8033 24 H Isotropic = 28.2229 Anisotropy = 4.7110 XX= 29.2389 YX= -1.2095 ZX= -2.4436 XY= 0.7075 YY= 25.9517 ZY= -0.6234 XZ= -1.2895 YZ= 2.4826 ZZ= 29.4781 Eigenvalues: 25.7059 27.5992 31.3636 25 H Isotropic = 26.9119 Anisotropy = 4.7320 XX= 27.1512 YX= -2.0712 ZX= 1.8917 XY= -1.1885 YY= 24.9022 ZY= -1.4051 XZ= -0.3862 YZ= -2.2525 ZZ= 28.6823 Eigenvalues: 23.6857 26.9835 30.0666 26 H Isotropic = 27.9014 Anisotropy = 14.0476 XX= 33.2847 YX= -6.8449 ZX= 2.0217 XY= -4.4026 YY= 27.9937 ZY= -1.4806 XZ= 1.9060 YZ= -1.5625 ZZ= 22.4258 Eigenvalues: 21.9920 24.4457 37.2665 27 H Isotropic = 28.4290 Anisotropy = 12.8622 XX= 30.6423 YX= 5.6587 ZX= -1.0428 XY= 4.4564 YY= 32.6385 ZY= -2.1779 XZ= -0.2458 YZ= -1.3334 ZZ= 22.0061 Eigenvalues: 21.7195 26.5636 37.0038 28 H Isotropic = 32.7445 Anisotropy = 21.1279 XX= 30.9268 YX= -10.9223 ZX= 2.0799 XY= -11.1003 YY= 38.8464 ZY= -1.3219 XZ= 2.1838 YZ= -0.8217 ZZ= 28.4601 Eigenvalues: 22.9463 28.4574 46.8297 29 H Isotropic = 32.3544 Anisotropy = 20.2415 XX= 37.1234 YX= -0.5149 ZX= 10.6355 XY= -0.0737 YY= 28.6039 ZY= -2.1274 XZ= 11.7583 YZ= -0.2713 ZZ= 31.3358 Eigenvalues: 22.5665 28.6480 45.8487 30 H Isotropic = 28.4272 Anisotropy = 21.3117 XX= 38.6490 YX= -3.9304 ZX= 5.9076 XY= -3.8481 YY= 27.6579 ZY= -5.2957 XZ= 7.8721 YZ= -4.1852 ZZ= 18.9746 Eigenvalues: 15.7657 26.8808 42.6349 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14695 -19.11420 -19.11211 -19.08220 -19.08015 Alpha occ. eigenvalues -- -14.39352 -14.34805 -14.30249 -10.30224 -10.27771 Alpha occ. eigenvalues -- -10.27285 -10.25020 -10.23808 -10.23746 -10.23421 Alpha occ. eigenvalues -- -10.22627 -10.19329 -1.11831 -1.08781 -1.05963 Alpha occ. eigenvalues -- -1.05424 -1.03025 -1.01432 -0.98542 -0.91504 Alpha occ. eigenvalues -- -0.82668 -0.80817 -0.77633 -0.71726 -0.69073 Alpha occ. eigenvalues -- -0.66465 -0.62205 -0.61489 -0.58820 -0.57269 Alpha occ. eigenvalues -- -0.56532 -0.54624 -0.52585 -0.51872 -0.50906 Alpha occ. eigenvalues -- -0.50284 -0.48977 -0.47122 -0.46259 -0.44719 Alpha occ. eigenvalues -- -0.44537 -0.44089 -0.41974 -0.41573 -0.40304 Alpha occ. eigenvalues -- -0.38386 -0.37501 -0.35844 -0.34503 -0.33063 Alpha occ. eigenvalues -- -0.31741 -0.29536 -0.27565 -0.27241 -0.26576 Alpha occ. eigenvalues -- -0.26457 -0.25546 -0.24841 -0.23437 Alpha virt. eigenvalues -- -0.02120 0.02655 0.07716 0.09645 0.10955 Alpha virt. eigenvalues -- 0.11861 0.13165 0.13768 0.15153 0.15411 Alpha virt. eigenvalues -- 0.16758 0.17174 0.18447 0.18573 0.20415 Alpha virt. eigenvalues -- 0.20603 0.21905 0.22589 0.23168 0.24342 Alpha virt. eigenvalues -- 0.25912 0.26641 0.27002 0.28584 0.29839 Alpha virt. eigenvalues -- 0.31001 0.34585 0.34947 0.36576 0.39065 Alpha virt. eigenvalues -- 0.40900 0.44762 0.49571 0.57534 0.67162 Alpha virt. eigenvalues -- 0.67431 0.68374 0.70646 0.72601 0.73472 Alpha virt. eigenvalues -- 0.74667 0.74845 0.76534 0.76661 0.77956 Alpha virt. eigenvalues -- 0.78621 0.78890 0.80022 0.80632 0.82895 Alpha virt. eigenvalues -- 0.84587 0.85640 0.87471 0.88852 0.90063 Alpha virt. eigenvalues -- 0.90864 0.91106 0.93101 0.95691 0.99172 Alpha virt. eigenvalues -- 0.99930 1.02196 1.03457 1.06422 1.06929 Alpha virt. eigenvalues -- 1.07624 1.08620 1.09890 1.10710 1.12198 Alpha virt. eigenvalues -- 1.12642 1.13667 1.18189 1.23761 1.24466 Alpha virt. eigenvalues -- 1.26193 1.30788 1.34272 1.36113 1.38699 Alpha virt. eigenvalues -- 1.41831 1.45006 1.48673 1.52187 1.55575 Alpha virt. eigenvalues -- 1.57069 1.57921 1.60530 1.60901 1.62431 Alpha virt. eigenvalues -- 1.65056 1.67935 1.69224 1.70648 1.71111 Alpha virt. eigenvalues -- 1.75643 1.76800 1.82187 1.82451 1.85232 Alpha virt. eigenvalues -- 1.89294 1.90960 1.92748 1.94545 1.98059 Alpha virt. eigenvalues -- 2.03023 2.04105 2.05195 2.08921 2.09795 Alpha virt. eigenvalues -- 2.11967 2.12458 2.16311 2.16701 2.17434 Alpha virt. eigenvalues -- 2.18792 2.21993 2.23301 2.24102 2.24462 Alpha virt. eigenvalues -- 2.26509 2.30924 2.35751 2.38894 2.39476 Alpha virt. eigenvalues -- 2.40748 2.41285 2.48000 2.51730 2.55141 Alpha virt. eigenvalues -- 2.56199 2.57106 2.59682 2.62472 2.63904 Alpha virt. eigenvalues -- 2.65456 2.66978 2.70382 2.72212 2.73668 Alpha virt. eigenvalues -- 2.77959 2.79461 2.82863 2.84432 2.85954 Alpha virt. eigenvalues -- 2.93651 3.03382 3.05444 3.11696 3.23475 Alpha virt. eigenvalues -- 3.32810 3.43608 3.51367 3.64440 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.242300 2 C 0.258611 3 C -0.008263 4 C 0.583894 5 C 0.883263 6 C 0.028599 7 C 0.062490 8 C 0.074227 9 C 0.335674 10 N -0.592986 11 N -0.681650 12 N -0.831982 13 O -0.473596 14 O -0.448946 15 O -0.480909 16 O -0.552331 17 O -0.532731 18 H 0.145461 19 H 0.219407 20 H 0.120164 21 H 0.133341 22 H 0.208830 23 H 0.150053 24 H 0.163181 25 H 0.208766 26 H 0.255785 27 H 0.232987 28 H 0.256983 29 H 0.253468 30 H 0.270510 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.096839 2 C 0.478017 3 C 0.245241 4 C 0.583894 5 C 0.883263 6 C 0.237429 7 C 0.212544 8 C 0.237408 9 C 0.544440 10 N -0.104214 11 N -0.681650 12 N -0.831982 13 O -0.216613 14 O -0.195478 15 O -0.210399 16 O -0.552331 17 O -0.532731 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4694.5777 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1289 Y= -7.0798 Z= 3.7192 Tot= 7.9983 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H13N3O5\MILO\21-Oct-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\cytidine_3758\\0,1\C ,0,1.9610255667,1.800739713,-1.7907900419\C,0,1.5000927935,0.987634841 3,-0.7993074493\C,0,1.2563323916,-2.5825289085,2.3589496834\C,0,0.9820 687124,2.5831208084,-2.4827805726\C,0,-0.7794401237,1.709869873,-1.239 345832\C,0,0.1403851199,-1.6758634693,1.8908472824\C,0,-0.7707735849,- 2.2809034761,0.8029202126\C,0,-1.3390108427,-1.0285828067,0.0835595823 \C,0,-0.373787555,0.1025714717,0.5653916566\N,0,1.3670164944,3.4050903 459,-3.4997255643\N,0,-0.313066279,2.5392585475,-2.210113007\N,0,0.175 4379358,0.9283957226,-0.5165750011\O,0,1.9152867938,-1.9802008015,3.46 00441095\O,0,-1.7882376516,-3.1182523328,1.3087695632\O,0,-2.657981737 3,-0.7708514337,0.4770556579\O,0,-1.9698754882,1.5885250107,-0.9387957 42\O,0,0.6919355995,-0.50965734,1.2620009988\H,0,3.0162185863,1.848806 5274,-2.0297555632\H,0,2.1385634436,0.3617831711,-0.1894325153\H,0,0.8 021288858,-3.5488977041,2.6388519415\H,0,1.9454047313,-2.7622646792,1. 5170693357\H,0,-0.4801451425,-1.3834452777,2.7499942228\H,0,-0.1349806 558,-2.8203566175,0.0841630951\H,0,-1.2592877079,-1.1456710835,-1.0063 992552\H,0,-0.944633343,0.7643611596,1.2294735512\H,0,0.6688358427,4.0 482799613,-3.8464395857\H,0,2.3345977864,3.6725642149,-3.5948127767\H, 0,2.6204607641,-2.5777900088,3.7508967029\H,0,-1.4392585881,-4.0201533 885,1.3504332912\H,0,-2.863996658,0.0807183102,0.0415887339\\Version=I A64L-G03RevC.02\State=1-A\HF=-885.3299039\RMSD=6.051e-09\Dipole=2.9958 805,-0.8031644,-0.5308531\PG=C01 [X(C9H13N3O5)]\\@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 56.1 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 14:04:49 2006.